For BMRB entry 17988: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.817 -0.554 RESID 2 (R): H 7.202 7.202 7.624 -0.422 RESID 3 (D): HA 3.953 3.953 4.720 -0.767 RESID 3 (D): H 8.627 8.627 8.054 0.573 RESID 4 (A): HA 3.281 3.281 1.735 1.546 RESID 4 (A): H 7.579 7.579 8.094 -0.515 RESID 5 (Y): HA 4.463 4.463 4.753 -0.290 RESID 5 (Y): H 8.192 8.192 7.863 0.329 RESID 6 (I): HA 4.421 4.421 4.121 0.300 RESID 6 (I): H 8.258 8.258 7.369 0.889 RESID 7 (A): HA 4.207 4.207 4.574 -0.367 RESID 7 (A): H 8.803 8.803 8.585 0.218 RESID 8 (K): HA 4.194 4.194 4.742 -0.548 RESID 8 (K): H 7.091 7.091 7.552 -0.461 RESID 9 (P): HA 5.213 5.213 4.102 1.111 RESID 10 (H): HA 4.682 4.682 4.498 0.183 RESID 10 (H): H 8.570 8.570 8.391 0.179 RESID 11 (N): HA 4.682 4.682 4.910 -0.228 RESID 11 (N): H 8.853 8.853 7.945 0.908 RESID 12 (C): HA 4.081 4.081 4.667 -0.586 RESID 12 (C): H 8.139 8.139 8.675 -0.536 RESID 13 (V): HA 3.834 3.834 4.277 -0.443 RESID 13 (V): H 8.617 8.617 8.761 -0.144 RESID 14 (Y): HA 5.246 5.246 4.281 0.965 RESID 14 (Y): H 8.317 8.317 8.809 -0.492 RESID 15 (E): HA 4.369 4.369 4.364 0.005 RESID 15 (E): H 8.549 8.549 6.728 1.821 RESID 16 (C): HA 4.440 4.440 4.535 -0.095 RESID 16 (C): H 8.085 8.085 8.033 0.052 RESID 17 (F): HA 3.845 3.845 4.779 -0.934 RESID 17 (F): H 9.325 9.325 8.065 1.260 RESID 18 (D): HA 3.840 3.840 4.349 -0.509 RESID 18 (D): H 8.364 8.364 8.284 0.080 RESID 19 (A): HA 4.231 4.231 4.039 0.192 RESID 19 (A): H 7.513 7.513 8.474 -0.961 RESID 20 (F): HA 4.036 4.036 4.146 -0.110 RESID 20 (F): H 7.931 7.931 8.092 -0.161 RESID 21 (S): HA 4.040 4.040 4.558 -0.518 RESID 21 (S): H 8.909 8.909 8.283 0.626 RESID 22 (S): HA 4.276 4.276 4.098 0.178 RESID 22 (S): H 7.847 7.847 8.463 -0.616 RESID 23 (Y): HA 4.637 4.637 4.227 0.410 RESID 23 (Y): H 8.486 8.486 8.688 -0.202 RESID 24 (C): HA 4.116 4.116 4.209 -0.093 RESID 24 (C): H 9.170 9.170 8.816 0.354 RESID 25 (N): HA 4.165 4.165 4.374 -0.209 RESID 25 (N): H 8.592 8.592 8.554 0.038 RESID 26 (G): H 8.351 8.351 8.552 -0.201 RESID 27 (V): HA 3.235 3.235 3.722 -0.487 RESID 27 (V): H 7.498 7.498 7.368 0.130 RESID 28 (C): HA 3.990 3.990 4.260 -0.270 RESID 28 (C): H 8.619 8.619 7.878 0.741 RESID 29 (T): HA 3.766 3.766 4.090 -0.324 RESID 29 (T): H 8.535 8.535 8.572 -0.037 RESID 30 (K): HA 4.017 4.017 4.007 0.010 RESID 30 (K): H 8.797 8.797 7.591 1.206 RESID 31 (N): H 8.816 8.816 7.648 1.168 RESID 32 (G): H 8.646 8.646 8.314 0.332 RESID 33 (A): HA 3.441 3.441 4.181 -0.740 RESID 33 (A): H 9.410 9.410 8.017 1.393 RESID 34 (K): HA 4.660 4.660 4.081 0.579 RESID 34 (K): H 8.804 8.804 8.095 0.709 RESID 35 (S): HA 4.223 4.223 4.801 -0.578 RESID 35 (S): H 7.113 7.113 7.966 -0.853 RESID 36 (G): H 8.136 8.136 8.224 -0.088 RESID 37 (Y): HA 5.083 5.083 5.029 0.054 RESID 37 (Y): H 7.340 7.340 8.821 -1.481 RESID 38 (C): HA 4.647 4.647 4.965 -0.318 RESID 38 (C): H 8.464 8.464 8.875 -0.411 RESID 39 (Q): HA 4.375 4.375 4.819 -0.444 RESID 39 (Q): H 8.444 8.444 9.088 -0.644 RESID 40 (I): HA 4.354 4.354 4.436 -0.082 RESID 40 (I): H 8.254 8.254 8.290 -0.036 RESID 41 (L): HA 4.116 4.116 4.223 -0.107 RESID 41 (L): H 8.214 8.214 8.336 -0.122 RESID 42 (G): H 7.865 7.865 8.205 -0.340 RESID 43 (T): HA 3.640 3.640 4.224 -0.584 RESID 43 (T): H 7.410 7.410 7.885 -0.475 RESID 44 (Y): HA 3.984 3.984 4.676 -0.692 RESID 44 (Y): H 7.758 7.758 7.873 -0.115 RESID 45 (G): H 7.520 7.520 8.540 -1.020 RESID 46 (N): HA 4.441 4.441 5.029 -0.588 RESID 46 (N): H 8.103 8.103 8.542 -0.439 RESID 47 (G): H 8.565 8.565 7.883 0.682 RESID 48 (C): HA 4.067 4.067 4.953 -0.886 RESID 48 (C): H 8.207 8.207 8.191 0.016 RESID 49 (W): HA 4.313 4.313 4.946 -0.633 RESID 49 (W): H 8.354 8.354 9.088 -0.734 RESID 50 (C): HA 4.498 4.498 4.967 -0.469 RESID 50 (C): H 8.440 8.440 8.180 0.260 RESID 51 (I): HA 4.044 4.044 4.704 -0.660 RESID 51 (I): H 8.131 8.131 9.118 -0.987 RESID 52 (A): HA 5.350 5.350 4.317 1.033 RESID 52 (A): H 7.854 7.854 8.162 -0.308 RESID 53 (L): HA 4.611 4.611 5.149 -0.538 RESID 53 (L): H 8.998 8.998 8.410 0.588 RESID 54 (P): HA 4.239 4.239 4.366 -0.127 RESID 55 (D): HA 4.388 4.388 4.388 0.000 RESID 55 (D): H 7.719 7.719 8.457 -0.738 RESID 56 (N): HA 3.859 3.859 4.596 -0.737 RESID 56 (N): H 8.860 8.860 7.823 1.037 RESID 57 (V): HA 3.222 3.222 3.913 -0.691 RESID 57 (V): H 6.772 6.772 8.594 -1.822 RESID 58 (P): HA 4.243 4.243 4.319 -0.076 RESID 59 (I): HA 4.128 4.128 4.248 -0.120 RESID 59 (I): H 7.850 7.850 7.712 0.138 RESID 60 (R): HA 4.045 4.045 4.464 -0.419 RESID 60 (R): H 7.544 7.544 8.582 -1.038 RESID 61 (I): HA 4.373 4.373 4.685 -0.312 RESID 61 (I): H 7.725 7.725 7.515 0.210 RESID 62 (P): HA 4.279 4.279 4.327 -0.048 RESID 63 (G): H 8.437 8.437 7.990 0.447 RESID 64 (K): HA 4.119 4.119 4.535 -0.416 RESID 64 (K): H 8.213 8.213 7.836 0.377 RESID 65 (C): HA 4.588 4.588 4.816 -0.228 RESID 65 (C): H 6.968 6.968 8.645 -1.677 N HA C CA CB H RESID 3 (D): ----- -0.767 ----- ----- ----- 0.573 RESID 4 (A): ----- 1.546 ----- ----- ----- -0.515 RESID 5 (Y): ----- -0.290 ----- ----- ----- 0.329 RESID 6 (I): ----- 0.300 ----- ----- ----- 0.889 RESID 7 (A): ----- -0.367 ----- ----- ----- 0.218 RESID 8 (K): ----- -0.548 ----- ----- ----- -0.461 RESID 9 (P): ----- 1.111 ----- ----- ----- ----- RESID 10 (H): ----- 0.183 ----- ----- ----- 0.179 RESID 11 (N): ----- -0.228 ----- ----- ----- 0.908 RESID 12 (C): ----- -0.586 ----- ----- ----- -0.536 RESID 13 (V): ----- -0.443 ----- ----- ----- -0.144 RESID 14 (Y): ----- 0.965 ----- ----- ----- -0.492 RESID 15 (E): ----- 0.005 ----- ----- ----- 1.821 RESID 16 (C): ----- -0.095 ----- ----- ----- 0.052 RESID 17 (F): ----- -0.934 ----- ----- ----- 1.260 RESID 18 (D): ----- -0.509 ----- ----- ----- 0.080 RESID 19 (A): ----- 0.192 ----- ----- ----- -0.961 RESID 20 (F): ----- -0.110 ----- ----- ----- -0.161 RESID 21 (S): ----- -0.518 ----- ----- ----- 0.626 RESID 22 (S): ----- 0.178 ----- ----- ----- -0.616 RESID 23 (Y): ----- 0.410 ----- ----- ----- -0.202 RESID 24 (C): ----- -0.093 ----- ----- ----- 0.354 RESID 25 (N): ----- -0.209 ----- ----- ----- 0.038 RESID 26 (G): ----- ----- ----- ----- ----- -0.201 RESID 27 (V): ----- -0.487 ----- ----- ----- 0.130 RESID 28 (C): ----- -0.270 ----- ----- ----- 0.741 RESID 29 (T): ----- -0.324 ----- ----- ----- -0.037 RESID 30 (K): ----- 0.010 ----- ----- ----- 1.206 RESID 31 (N): ----- ----- ----- ----- ----- 1.168 RESID 32 (G): ----- ----- ----- ----- ----- 0.332 RESID 33 (A): ----- -0.740 ----- ----- ----- 1.393 RESID 34 (K): ----- 0.579 ----- ----- ----- 0.709 RESID 35 (S): ----- -0.578 ----- ----- ----- -0.853 RESID 36 (G): ----- ----- ----- ----- ----- -0.088 RESID 37 (Y): ----- 0.054 ----- ----- ----- -1.481 RESID 38 (C): ----- -0.318 ----- ----- ----- -0.411 RESID 39 (Q): ----- -0.444 ----- ----- ----- -0.644 RESID 40 (I): ----- -0.082 ----- ----- ----- -0.036 RESID 41 (L): ----- -0.107 ----- ----- ----- -0.122 RESID 42 (G): ----- ----- ----- ----- ----- -0.340 RESID 43 (T): ----- -0.584 ----- ----- ----- -0.475 RESID 44 (Y): ----- -0.692 ----- ----- ----- -0.115 RESID 45 (G): ----- ----- ----- ----- ----- -1.020 RESID 46 (N): ----- -0.588 ----- ----- ----- -0.439 RESID 47 (G): ----- ----- ----- ----- ----- 0.682 RESID 48 (C): ----- -0.886 ----- ----- ----- 0.016 RESID 49 (W): ----- -0.633 ----- ----- ----- -0.734 RESID 50 (C): ----- -0.469 ----- ----- ----- 0.260 RESID 51 (I): ----- -0.660 ----- ----- ----- -0.987 RESID 52 (A): ----- 1.033 ----- ----- ----- -0.308 RESID 53 (L): ----- -0.538 ----- ----- ----- 0.588 RESID 54 (P): ----- -0.127 ----- ----- ----- ----- RESID 55 (D): ----- 0.000 ----- ----- ----- -0.738 RESID 56 (N): ----- -0.737 ----- ----- ----- 1.037 RESID 57 (V): ----- -0.691 ----- ----- ----- -1.822 RESID 58 (P): ----- -0.076 ----- ----- ----- ----- RESID 59 (I): ----- -0.120 ----- ----- ----- 0.138 RESID 60 (R): ----- -0.419 ----- ----- ----- -1.038 RESID 61 (I): ----- -0.312 ----- ----- ----- 0.210 RESID 62 (P): ----- -0.048 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.447 RESID 64 (K): ----- -0.416 ----- ----- ----- 0.377 RESID 65 (C): ----- -0.228 ----- ----- ----- -1.677 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.539 ppm Count: 56 Average Difference: 0.201 +/- 0.505 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: 0.741 ppm Count: 60 Average Difference: 0.022 +/- 0.747 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.939 -0.676 RESID 2 (R): H 7.202 7.202 8.514 -1.312 RESID 3 (D): HA 3.953 3.953 4.678 -0.725 RESID 3 (D): H 8.627 8.627 8.268 0.359 RESID 4 (A): HA 3.281 3.281 2.379 0.902 RESID 4 (A): H 7.579 7.579 8.073 -0.494 RESID 5 (Y): HA 4.463 4.463 4.618 -0.155 RESID 5 (Y): H 8.192 8.192 7.466 0.726 RESID 6 (I): HA 4.421 4.421 4.093 0.328 RESID 6 (I): H 8.258 8.258 7.675 0.583 RESID 7 (A): HA 4.207 4.207 4.542 -0.335 RESID 7 (A): H 8.803 8.803 8.372 0.431 RESID 8 (K): HA 4.194 4.194 4.816 -0.622 RESID 8 (K): H 7.091 7.091 7.371 -0.280 RESID 9 (P): HA 5.213 5.213 4.004 1.209 RESID 10 (H): HA 4.682 4.682 4.708 -0.026 RESID 10 (H): H 8.570 8.570 7.942 0.628 RESID 11 (N): HA 4.682 4.682 4.957 -0.275 RESID 11 (N): H 8.853 8.853 7.946 0.907 RESID 12 (C): HA 4.081 4.081 4.487 -0.406 RESID 12 (C): H 8.139 8.139 8.283 -0.144 RESID 13 (V): HA 3.834 3.834 3.786 0.048 RESID 13 (V): H 8.617 8.617 8.463 0.154 RESID 14 (Y): HA 5.246 5.246 4.319 0.927 RESID 14 (Y): H 8.317 8.317 7.087 1.230 RESID 15 (E): HA 4.369 4.369 4.460 -0.091 RESID 15 (E): H 8.549 8.549 7.964 0.585 RESID 16 (C): HA 4.440 4.440 4.393 0.047 RESID 16 (C): H 8.085 8.085 8.356 -0.271 RESID 17 (F): HA 3.845 3.845 4.716 -0.871 RESID 17 (F): H 9.325 9.325 8.365 0.960 RESID 18 (D): HA 3.840 3.840 4.383 -0.543 RESID 18 (D): H 8.364 8.364 8.187 0.177 RESID 19 (A): HA 4.231 4.231 4.029 0.202 RESID 19 (A): H 7.513 7.513 8.505 -0.992 RESID 20 (F): HA 4.036 4.036 4.116 -0.080 RESID 20 (F): H 7.931 7.931 7.591 0.340 RESID 21 (S): HA 4.040 4.040 4.391 -0.351 RESID 21 (S): H 8.909 8.909 7.956 0.953 RESID 22 (S): HA 4.276 4.276 4.027 0.249 RESID 22 (S): H 7.847 7.847 8.519 -0.672 RESID 23 (Y): HA 4.637 4.637 4.233 0.404 RESID 23 (Y): H 8.486 8.486 8.023 0.463 RESID 24 (C): HA 4.116 4.116 4.212 -0.096 RESID 24 (C): H 9.170 9.170 8.903 0.267 RESID 25 (N): HA 4.165 4.165 4.319 -0.154 RESID 25 (N): H 8.592 8.592 8.494 0.098 RESID 26 (G): H 8.351 8.351 8.667 -0.316 RESID 27 (V): HA 3.235 3.235 3.511 -0.276 RESID 27 (V): H 7.498 7.498 7.427 0.071 RESID 28 (C): HA 3.990 3.990 4.104 -0.114 RESID 28 (C): H 8.619 8.619 7.745 0.874 RESID 29 (T): HA 3.766 3.766 3.892 -0.126 RESID 29 (T): H 8.535 8.535 7.876 0.659 RESID 30 (K): HA 4.017 4.017 4.087 -0.070 RESID 30 (K): H 8.797 8.797 7.603 1.194 RESID 31 (N): H 8.816 8.816 7.714 1.102 RESID 32 (G): H 8.646 8.646 8.144 0.502 RESID 33 (A): HA 3.441 3.441 4.205 -0.764 RESID 33 (A): H 9.410 9.410 7.401 2.009 RESID 34 (K): HA 4.660 4.660 4.046 0.614 RESID 34 (K): H 8.804 8.804 8.642 0.162 RESID 35 (S): HA 4.223 4.223 4.525 -0.302 RESID 35 (S): H 7.113 7.113 7.587 -0.474 RESID 36 (G): H 8.136 8.136 8.068 0.068 RESID 37 (Y): HA 5.083 5.083 4.844 0.239 RESID 37 (Y): H 7.340 7.340 8.943 -1.603 RESID 38 (C): HA 4.647 4.647 5.222 -0.575 RESID 38 (C): H 8.464 8.464 9.018 -0.554 RESID 39 (Q): HA 4.375 4.375 4.856 -0.481 RESID 39 (Q): H 8.444 8.444 8.707 -0.263 RESID 40 (I): HA 4.354 4.354 4.638 -0.284 RESID 40 (I): H 8.254 8.254 8.385 -0.131 RESID 41 (L): HA 4.116 4.116 4.647 -0.531 RESID 41 (L): H 8.214 8.214 8.502 -0.288 RESID 42 (G): H 7.865 7.865 8.843 -0.978 RESID 43 (T): HA 3.640 3.640 4.192 -0.552 RESID 43 (T): H 7.410 7.410 7.723 -0.313 RESID 44 (Y): HA 3.984 3.984 4.290 -0.306 RESID 44 (Y): H 7.758 7.758 7.942 -0.184 RESID 45 (G): H 7.520 7.520 8.078 -0.558 RESID 46 (N): HA 4.441 4.441 5.289 -0.848 RESID 46 (N): H 8.103 8.103 7.972 0.131 RESID 47 (G): H 8.565 8.565 9.050 -0.485 RESID 48 (C): HA 4.067 4.067 4.860 -0.793 RESID 48 (C): H 8.207 8.207 8.302 -0.095 RESID 49 (W): HA 4.313 4.313 5.112 -0.799 RESID 49 (W): H 8.354 8.354 9.411 -1.057 RESID 50 (C): HA 4.498 4.498 4.741 -0.243 RESID 50 (C): H 8.440 8.440 8.094 0.346 RESID 51 (I): HA 4.044 4.044 4.322 -0.278 RESID 51 (I): H 8.131 8.131 8.585 -0.454 RESID 52 (A): HA 5.350 5.350 4.372 0.978 RESID 52 (A): H 7.854 7.854 8.432 -0.578 RESID 53 (L): HA 4.611 4.611 4.866 -0.255 RESID 53 (L): H 8.998 8.998 7.527 1.471 RESID 54 (P): HA 4.239 4.239 4.206 0.033 RESID 55 (D): HA 4.388 4.388 4.550 -0.162 RESID 55 (D): H 7.719 7.719 8.199 -0.480 RESID 56 (N): HA 3.859 3.859 4.879 -1.020 RESID 56 (N): H 8.860 8.860 7.944 0.916 RESID 57 (V): HA 3.222 3.222 3.810 -0.588 RESID 57 (V): H 6.772 6.772 8.769 -1.997 RESID 58 (P): HA 4.243 4.243 4.369 -0.126 RESID 59 (I): HA 4.128 4.128 4.392 -0.264 RESID 59 (I): H 7.850 7.850 7.253 0.597 RESID 60 (R): HA 4.045 4.045 4.673 -0.628 RESID 60 (R): H 7.544 7.544 8.661 -1.117 RESID 61 (I): HA 4.373 4.373 4.584 -0.211 RESID 61 (I): H 7.725 7.725 8.796 -1.071 RESID 62 (P): HA 4.279 4.279 4.453 -0.174 RESID 63 (G): H 8.437 8.437 8.087 0.350 RESID 64 (K): HA 4.119 4.119 4.120 -0.001 RESID 64 (K): H 8.213 8.213 8.021 0.192 RESID 65 (C): HA 4.588 4.588 4.400 0.188 RESID 65 (C): H 6.968 6.968 8.046 -1.078 N HA C CA CB H RESID 3 (D): ----- -0.725 ----- ----- ----- 0.359 RESID 4 (A): ----- 0.902 ----- ----- ----- -0.494 RESID 5 (Y): ----- -0.155 ----- ----- ----- 0.726 RESID 6 (I): ----- 0.328 ----- ----- ----- 0.583 RESID 7 (A): ----- -0.335 ----- ----- ----- 0.431 RESID 8 (K): ----- -0.622 ----- ----- ----- -0.280 RESID 9 (P): ----- 1.209 ----- ----- ----- ----- RESID 10 (H): ----- -0.026 ----- ----- ----- 0.628 RESID 11 (N): ----- -0.275 ----- ----- ----- 0.907 RESID 12 (C): ----- -0.406 ----- ----- ----- -0.144 RESID 13 (V): ----- 0.048 ----- ----- ----- 0.154 RESID 14 (Y): ----- 0.927 ----- ----- ----- 1.230 RESID 15 (E): ----- -0.091 ----- ----- ----- 0.585 RESID 16 (C): ----- 0.047 ----- ----- ----- -0.271 RESID 17 (F): ----- -0.871 ----- ----- ----- 0.960 RESID 18 (D): ----- -0.543 ----- ----- ----- 0.177 RESID 19 (A): ----- 0.202 ----- ----- ----- -0.992 RESID 20 (F): ----- -0.080 ----- ----- ----- 0.340 RESID 21 (S): ----- -0.351 ----- ----- ----- 0.953 RESID 22 (S): ----- 0.249 ----- ----- ----- -0.672 RESID 23 (Y): ----- 0.404 ----- ----- ----- 0.463 RESID 24 (C): ----- -0.096 ----- ----- ----- 0.267 RESID 25 (N): ----- -0.154 ----- ----- ----- 0.098 RESID 26 (G): ----- ----- ----- ----- ----- -0.316 RESID 27 (V): ----- -0.276 ----- ----- ----- 0.071 RESID 28 (C): ----- -0.114 ----- ----- ----- 0.874 RESID 29 (T): ----- -0.126 ----- ----- ----- 0.659 RESID 30 (K): ----- -0.070 ----- ----- ----- 1.194 RESID 31 (N): ----- ----- ----- ----- ----- 1.102 RESID 32 (G): ----- ----- ----- ----- ----- 0.502 RESID 33 (A): ----- -0.764 ----- ----- ----- 2.009 RESID 34 (K): ----- 0.614 ----- ----- ----- 0.162 RESID 35 (S): ----- -0.302 ----- ----- ----- -0.474 RESID 36 (G): ----- ----- ----- ----- ----- 0.068 RESID 37 (Y): ----- 0.239 ----- ----- ----- -1.603 RESID 38 (C): ----- -0.575 ----- ----- ----- -0.554 RESID 39 (Q): ----- -0.481 ----- ----- ----- -0.263 RESID 40 (I): ----- -0.284 ----- ----- ----- -0.131 RESID 41 (L): ----- -0.531 ----- ----- ----- -0.288 RESID 42 (G): ----- ----- ----- ----- ----- -0.978 RESID 43 (T): ----- -0.552 ----- ----- ----- -0.313 RESID 44 (Y): ----- -0.306 ----- ----- ----- -0.184 RESID 45 (G): ----- ----- ----- ----- ----- -0.558 RESID 46 (N): ----- -0.848 ----- ----- ----- 0.131 RESID 47 (G): ----- ----- ----- ----- ----- -0.485 RESID 48 (C): ----- -0.793 ----- ----- ----- -0.095 RESID 49 (W): ----- -0.799 ----- ----- ----- -1.057 RESID 50 (C): ----- -0.243 ----- ----- ----- 0.346 RESID 51 (I): ----- -0.278 ----- ----- ----- -0.454 RESID 52 (A): ----- 0.978 ----- ----- ----- -0.578 RESID 53 (L): ----- -0.255 ----- ----- ----- 1.471 RESID 54 (P): ----- 0.033 ----- ----- ----- ----- RESID 55 (D): ----- -0.162 ----- ----- ----- -0.480 RESID 56 (N): ----- -1.020 ----- ----- ----- 0.916 RESID 57 (V): ----- -0.588 ----- ----- ----- -1.997 RESID 58 (P): ----- -0.126 ----- ----- ----- ----- RESID 59 (I): ----- -0.264 ----- ----- ----- 0.597 RESID 60 (R): ----- -0.628 ----- ----- ----- -1.117 RESID 61 (I): ----- -0.211 ----- ----- ----- -1.071 RESID 62 (P): ----- -0.174 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.350 RESID 64 (K): ----- -0.001 ----- ----- ----- 0.192 RESID 65 (C): ----- 0.188 ----- ----- ----- -1.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.503 ppm Count: 56 Average Difference: 0.175 +/- 0.476 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: 0.779 ppm Count: 60 Average Difference: -0.021 +/- 0.785 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 5.008 -0.745 RESID 2 (R): H 7.202 7.202 8.637 -1.435 RESID 3 (D): HA 3.953 3.953 4.846 -0.893 RESID 3 (D): H 8.627 8.627 8.162 0.465 RESID 4 (A): HA 3.281 3.281 2.027 1.254 RESID 4 (A): H 7.579 7.579 8.067 -0.488 RESID 5 (Y): HA 4.463 4.463 4.568 -0.105 RESID 5 (Y): H 8.192 8.192 7.761 0.431 RESID 6 (I): HA 4.421 4.421 4.538 -0.117 RESID 6 (I): H 8.258 8.258 7.146 1.112 RESID 7 (A): HA 4.207 4.207 4.521 -0.314 RESID 7 (A): H 8.803 8.803 8.595 0.208 RESID 8 (K): HA 4.194 4.194 4.789 -0.595 RESID 8 (K): H 7.091 7.091 7.320 -0.229 RESID 9 (P): HA 5.213 5.213 4.273 0.940 RESID 10 (H): HA 4.682 4.682 4.604 0.078 RESID 10 (H): H 8.570 8.570 7.881 0.689 RESID 11 (N): HA 4.682 4.682 4.849 -0.167 RESID 11 (N): H 8.853 8.853 8.060 0.793 RESID 12 (C): HA 4.081 4.081 4.651 -0.570 RESID 12 (C): H 8.139 8.139 8.439 -0.300 RESID 13 (V): HA 3.834 3.834 4.396 -0.562 RESID 13 (V): H 8.617 8.617 8.687 -0.070 RESID 14 (Y): HA 5.246 5.246 4.348 0.898 RESID 14 (Y): H 8.317 8.317 8.775 -0.458 RESID 15 (E): HA 4.369 4.369 4.177 0.192 RESID 15 (E): H 8.549 8.549 6.693 1.856 RESID 16 (C): HA 4.440 4.440 4.244 0.196 RESID 16 (C): H 8.085 8.085 8.470 -0.385 RESID 17 (F): HA 3.845 3.845 4.459 -0.614 RESID 17 (F): H 9.325 9.325 7.861 1.464 RESID 18 (D): HA 3.840 3.840 4.290 -0.450 RESID 18 (D): H 8.364 8.364 8.325 0.039 RESID 19 (A): HA 4.231 4.231 4.319 -0.088 RESID 19 (A): H 7.513 7.513 8.047 -0.534 RESID 20 (F): HA 4.036 4.036 4.037 -0.001 RESID 20 (F): H 7.931 7.931 7.922 0.009 RESID 21 (S): HA 4.040 4.040 4.403 -0.363 RESID 21 (S): H 8.909 8.909 8.661 0.248 RESID 22 (S): HA 4.276 4.276 4.489 -0.213 RESID 22 (S): H 7.847 7.847 8.362 -0.515 RESID 23 (Y): HA 4.637 4.637 4.202 0.435 RESID 23 (Y): H 8.486 8.486 8.554 -0.068 RESID 24 (C): HA 4.116 4.116 4.104 0.012 RESID 24 (C): H 9.170 9.170 8.941 0.229 RESID 25 (N): HA 4.165 4.165 4.244 -0.079 RESID 25 (N): H 8.592 8.592 8.601 -0.009 RESID 26 (G): H 8.351 8.351 8.322 0.029 RESID 27 (V): HA 3.235 3.235 3.544 -0.309 RESID 27 (V): H 7.498 7.498 7.418 0.080 RESID 28 (C): HA 3.990 3.990 4.477 -0.487 RESID 28 (C): H 8.619 8.619 7.780 0.839 RESID 29 (T): HA 3.766 3.766 3.952 -0.186 RESID 29 (T): H 8.535 8.535 8.320 0.215 RESID 30 (K): HA 4.017 4.017 3.937 0.080 RESID 30 (K): H 8.797 8.797 7.676 1.121 RESID 31 (N): H 8.816 8.816 7.700 1.116 RESID 32 (G): H 8.646 8.646 8.311 0.335 RESID 33 (A): HA 3.441 3.441 4.243 -0.802 RESID 33 (A): H 9.410 9.410 7.806 1.604 RESID 34 (K): HA 4.660 4.660 4.142 0.518 RESID 34 (K): H 8.804 8.804 8.146 0.658 RESID 35 (S): HA 4.223 4.223 4.631 -0.408 RESID 35 (S): H 7.113 7.113 7.848 -0.735 RESID 36 (G): H 8.136 8.136 7.902 0.234 RESID 37 (Y): HA 5.083 5.083 4.912 0.171 RESID 37 (Y): H 7.340 7.340 8.819 -1.479 RESID 38 (C): HA 4.647 4.647 5.221 -0.574 RESID 38 (C): H 8.464 8.464 8.870 -0.406 RESID 39 (Q): HA 4.375 4.375 4.853 -0.478 RESID 39 (Q): H 8.444 8.444 8.951 -0.507 RESID 40 (I): HA 4.354 4.354 4.322 0.032 RESID 40 (I): H 8.254 8.254 8.457 -0.203 RESID 41 (L): HA 4.116 4.116 4.197 -0.081 RESID 41 (L): H 8.214 8.214 9.058 -0.844 RESID 42 (G): H 7.865 7.865 8.087 -0.222 RESID 43 (T): HA 3.640 3.640 4.191 -0.551 RESID 43 (T): H 7.410 7.410 7.985 -0.575 RESID 44 (Y): HA 3.984 3.984 4.462 -0.478 RESID 44 (Y): H 7.758 7.758 8.166 -0.408 RESID 45 (G): H 7.520 7.520 7.786 -0.266 RESID 46 (N): HA 4.441 4.441 5.211 -0.770 RESID 46 (N): H 8.103 8.103 8.520 -0.417 RESID 47 (G): H 8.565 8.565 8.811 -0.246 RESID 48 (C): HA 4.067 4.067 4.953 -0.886 RESID 48 (C): H 8.207 8.207 8.206 0.001 RESID 49 (W): HA 4.313 4.313 5.208 -0.895 RESID 49 (W): H 8.354 8.354 9.474 -1.120 RESID 50 (C): HA 4.498 4.498 4.732 -0.234 RESID 50 (C): H 8.440 8.440 8.388 0.052 RESID 51 (I): HA 4.044 4.044 4.488 -0.444 RESID 51 (I): H 8.131 8.131 8.794 -0.663 RESID 52 (A): HA 5.350 5.350 4.353 0.997 RESID 52 (A): H 7.854 7.854 8.397 -0.543 RESID 53 (L): HA 4.611 4.611 4.913 -0.302 RESID 53 (L): H 8.998 8.998 7.922 1.076 RESID 54 (P): HA 4.239 4.239 4.664 -0.425 RESID 55 (D): HA 4.388 4.388 4.413 -0.025 RESID 55 (D): H 7.719 7.719 7.930 -0.211 RESID 56 (N): HA 3.859 3.859 4.857 -0.998 RESID 56 (N): H 8.860 8.860 8.282 0.578 RESID 57 (V): HA 3.222 3.222 3.979 -0.757 RESID 57 (V): H 6.772 6.772 8.327 -1.555 RESID 58 (P): HA 4.243 4.243 4.614 -0.371 RESID 59 (I): HA 4.128 4.128 4.221 -0.093 RESID 59 (I): H 7.850 7.850 8.170 -0.320 RESID 60 (R): HA 4.045 4.045 4.586 -0.541 RESID 60 (R): H 7.544 7.544 8.759 -1.215 RESID 61 (I): HA 4.373 4.373 4.662 -0.289 RESID 61 (I): H 7.725 7.725 7.832 -0.107 RESID 62 (P): HA 4.279 4.279 4.451 -0.172 RESID 63 (G): H 8.437 8.437 7.905 0.532 RESID 64 (K): HA 4.119 4.119 4.220 -0.101 RESID 64 (K): H 8.213 8.213 8.264 -0.051 RESID 65 (C): HA 4.588 4.588 4.313 0.275 RESID 65 (C): H 6.968 6.968 8.273 -1.305 N HA C CA CB H RESID 3 (D): ----- -0.893 ----- ----- ----- 0.465 RESID 4 (A): ----- 1.254 ----- ----- ----- -0.488 RESID 5 (Y): ----- -0.105 ----- ----- ----- 0.431 RESID 6 (I): ----- -0.117 ----- ----- ----- 1.112 RESID 7 (A): ----- -0.314 ----- ----- ----- 0.208 RESID 8 (K): ----- -0.595 ----- ----- ----- -0.229 RESID 9 (P): ----- 0.940 ----- ----- ----- ----- RESID 10 (H): ----- 0.078 ----- ----- ----- 0.689 RESID 11 (N): ----- -0.167 ----- ----- ----- 0.793 RESID 12 (C): ----- -0.570 ----- ----- ----- -0.300 RESID 13 (V): ----- -0.562 ----- ----- ----- -0.070 RESID 14 (Y): ----- 0.898 ----- ----- ----- -0.458 RESID 15 (E): ----- 0.192 ----- ----- ----- 1.856 RESID 16 (C): ----- 0.196 ----- ----- ----- -0.385 RESID 17 (F): ----- -0.614 ----- ----- ----- 1.464 RESID 18 (D): ----- -0.450 ----- ----- ----- 0.039 RESID 19 (A): ----- -0.088 ----- ----- ----- -0.534 RESID 20 (F): ----- -0.001 ----- ----- ----- 0.009 RESID 21 (S): ----- -0.363 ----- ----- ----- 0.248 RESID 22 (S): ----- -0.213 ----- ----- ----- -0.515 RESID 23 (Y): ----- 0.435 ----- ----- ----- -0.068 RESID 24 (C): ----- 0.012 ----- ----- ----- 0.229 RESID 25 (N): ----- -0.079 ----- ----- ----- -0.009 RESID 26 (G): ----- ----- ----- ----- ----- 0.029 RESID 27 (V): ----- -0.309 ----- ----- ----- 0.080 RESID 28 (C): ----- -0.487 ----- ----- ----- 0.839 RESID 29 (T): ----- -0.186 ----- ----- ----- 0.215 RESID 30 (K): ----- 0.080 ----- ----- ----- 1.121 RESID 31 (N): ----- ----- ----- ----- ----- 1.116 RESID 32 (G): ----- ----- ----- ----- ----- 0.335 RESID 33 (A): ----- -0.802 ----- ----- ----- 1.604 RESID 34 (K): ----- 0.518 ----- ----- ----- 0.658 RESID 35 (S): ----- -0.408 ----- ----- ----- -0.735 RESID 36 (G): ----- ----- ----- ----- ----- 0.234 RESID 37 (Y): ----- 0.171 ----- ----- ----- -1.479 RESID 38 (C): ----- -0.574 ----- ----- ----- -0.406 RESID 39 (Q): ----- -0.478 ----- ----- ----- -0.507 RESID 40 (I): ----- 0.032 ----- ----- ----- -0.203 RESID 41 (L): ----- -0.081 ----- ----- ----- -0.844 RESID 42 (G): ----- ----- ----- ----- ----- -0.222 RESID 43 (T): ----- -0.551 ----- ----- ----- -0.575 RESID 44 (Y): ----- -0.478 ----- ----- ----- -0.408 RESID 45 (G): ----- ----- ----- ----- ----- -0.266 RESID 46 (N): ----- -0.770 ----- ----- ----- -0.417 RESID 47 (G): ----- ----- ----- ----- ----- -0.246 RESID 48 (C): ----- -0.886 ----- ----- ----- 0.001 RESID 49 (W): ----- -0.895 ----- ----- ----- -1.120 RESID 50 (C): ----- -0.234 ----- ----- ----- 0.052 RESID 51 (I): ----- -0.444 ----- ----- ----- -0.663 RESID 52 (A): ----- 0.997 ----- ----- ----- -0.543 RESID 53 (L): ----- -0.302 ----- ----- ----- 1.076 RESID 54 (P): ----- -0.425 ----- ----- ----- ----- RESID 55 (D): ----- -0.025 ----- ----- ----- -0.211 RESID 56 (N): ----- -0.998 ----- ----- ----- 0.578 RESID 57 (V): ----- -0.757 ----- ----- ----- -1.555 RESID 58 (P): ----- -0.371 ----- ----- ----- ----- RESID 59 (I): ----- -0.093 ----- ----- ----- -0.320 RESID 60 (R): ----- -0.541 ----- ----- ----- -1.215 RESID 61 (I): ----- -0.289 ----- ----- ----- -0.107 RESID 62 (P): ----- -0.172 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.532 RESID 64 (K): ----- -0.101 ----- ----- ----- -0.051 RESID 65 (C): ----- 0.275 ----- ----- ----- -1.305 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.523 ppm Count: 56 Average Difference: 0.205 +/- 0.485 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: 0.737 ppm Count: 60 Average Difference: 0.031 +/- 0.742 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 5.044 -0.781 RESID 2 (R): H 7.202 7.202 8.574 -1.372 RESID 3 (D): HA 3.953 3.953 4.690 -0.737 RESID 3 (D): H 8.627 8.627 7.848 0.779 RESID 4 (A): HA 3.281 3.281 1.937 1.344 RESID 4 (A): H 7.579 7.579 8.050 -0.471 RESID 5 (Y): HA 4.463 4.463 4.610 -0.147 RESID 5 (Y): H 8.192 8.192 7.667 0.525 RESID 6 (I): HA 4.421 4.421 4.187 0.234 RESID 6 (I): H 8.258 8.258 7.745 0.513 RESID 7 (A): HA 4.207 4.207 4.541 -0.334 RESID 7 (A): H 8.803 8.803 8.538 0.265 RESID 8 (K): HA 4.194 4.194 4.809 -0.615 RESID 8 (K): H 7.091 7.091 7.926 -0.835 RESID 9 (P): HA 5.213 5.213 4.096 1.117 RESID 10 (H): HA 4.682 4.682 4.525 0.157 RESID 10 (H): H 8.570 8.570 8.269 0.301 RESID 11 (N): HA 4.682 4.682 4.927 -0.245 RESID 11 (N): H 8.853 8.853 8.172 0.681 RESID 12 (C): HA 4.081 4.081 4.694 -0.613 RESID 12 (C): H 8.139 8.139 8.373 -0.234 RESID 13 (V): HA 3.834 3.834 4.497 -0.663 RESID 13 (V): H 8.617 8.617 8.633 -0.016 RESID 14 (Y): HA 5.246 5.246 4.433 0.813 RESID 14 (Y): H 8.317 8.317 8.789 -0.472 RESID 15 (E): HA 4.369 4.369 4.200 0.169 RESID 15 (E): H 8.549 8.549 6.849 1.700 RESID 16 (C): HA 4.440 4.440 4.557 -0.117 RESID 16 (C): H 8.085 8.085 8.404 -0.319 RESID 17 (F): HA 3.845 3.845 4.554 -0.709 RESID 17 (F): H 9.325 9.325 8.186 1.139 RESID 18 (D): HA 3.840 3.840 4.218 -0.378 RESID 18 (D): H 8.364 8.364 6.896 1.468 RESID 19 (A): HA 4.231 4.231 4.259 -0.028 RESID 19 (A): H 7.513 7.513 8.632 -1.119 RESID 20 (F): HA 4.036 4.036 4.162 -0.126 RESID 20 (F): H 7.931 7.931 8.320 -0.389 RESID 21 (S): HA 4.040 4.040 4.408 -0.368 RESID 21 (S): H 8.909 8.909 8.346 0.563 RESID 22 (S): HA 4.276 4.276 4.425 -0.149 RESID 22 (S): H 7.847 7.847 8.289 -0.442 RESID 23 (Y): HA 4.637 4.637 4.152 0.485 RESID 23 (Y): H 8.486 8.486 8.722 -0.236 RESID 24 (C): HA 4.116 4.116 4.199 -0.083 RESID 24 (C): H 9.170 9.170 9.060 0.110 RESID 25 (N): HA 4.165 4.165 4.298 -0.133 RESID 25 (N): H 8.592 8.592 8.578 0.014 RESID 26 (G): H 8.351 8.351 8.374 -0.023 RESID 27 (V): HA 3.235 3.235 3.705 -0.470 RESID 27 (V): H 7.498 7.498 7.588 -0.090 RESID 28 (C): HA 3.990 3.990 4.153 -0.163 RESID 28 (C): H 8.619 8.619 8.645 -0.026 RESID 29 (T): HA 3.766 3.766 3.955 -0.189 RESID 29 (T): H 8.535 8.535 8.321 0.214 RESID 30 (K): HA 4.017 4.017 4.049 -0.032 RESID 30 (K): H 8.797 8.797 7.774 1.023 RESID 31 (N): H 8.816 8.816 7.519 1.297 RESID 32 (G): H 8.646 8.646 7.840 0.806 RESID 33 (A): HA 3.441 3.441 4.225 -0.784 RESID 33 (A): H 9.410 9.410 7.239 2.171 RESID 34 (K): HA 4.660 4.660 4.027 0.633 RESID 34 (K): H 8.804 8.804 8.404 0.400 RESID 35 (S): HA 4.223 4.223 4.588 -0.365 RESID 35 (S): H 7.113 7.113 7.453 -0.340 RESID 36 (G): H 8.136 8.136 8.108 0.028 RESID 37 (Y): HA 5.083 5.083 4.842 0.241 RESID 37 (Y): H 7.340 7.340 7.985 -0.645 RESID 38 (C): HA 4.647 4.647 5.164 -0.517 RESID 38 (C): H 8.464 8.464 8.675 -0.211 RESID 39 (Q): HA 4.375 4.375 4.738 -0.363 RESID 39 (Q): H 8.444 8.444 8.638 -0.194 RESID 40 (I): HA 4.354 4.354 4.405 -0.051 RESID 40 (I): H 8.254 8.254 8.362 -0.108 RESID 41 (L): HA 4.116 4.116 4.468 -0.352 RESID 41 (L): H 8.214 8.214 8.543 -0.329 RESID 42 (G): H 7.865 7.865 8.526 -0.661 RESID 43 (T): HA 3.640 3.640 4.398 -0.758 RESID 43 (T): H 7.410 7.410 7.511 -0.101 RESID 44 (Y): HA 3.984 3.984 4.214 -0.230 RESID 44 (Y): H 7.758 7.758 8.518 -0.760 RESID 45 (G): H 7.520 7.520 7.081 0.439 RESID 46 (N): HA 4.441 4.441 5.286 -0.845 RESID 46 (N): H 8.103 8.103 8.200 -0.097 RESID 47 (G): H 8.565 8.565 8.896 -0.331 RESID 48 (C): HA 4.067 4.067 4.862 -0.795 RESID 48 (C): H 8.207 8.207 8.130 0.077 RESID 49 (W): HA 4.313 4.313 4.976 -0.663 RESID 49 (W): H 8.354 8.354 8.800 -0.446 RESID 50 (C): HA 4.498 4.498 5.079 -0.581 RESID 50 (C): H 8.440 8.440 8.094 0.346 RESID 51 (I): HA 4.044 4.044 4.459 -0.415 RESID 51 (I): H 8.131 8.131 8.882 -0.751 RESID 52 (A): HA 5.350 5.350 4.521 0.829 RESID 52 (A): H 7.854 7.854 8.528 -0.674 RESID 53 (L): HA 4.611 4.611 4.907 -0.295 RESID 53 (L): H 8.998 8.998 7.646 1.352 RESID 54 (P): HA 4.239 4.239 4.506 -0.267 RESID 55 (D): HA 4.388 4.388 4.320 0.068 RESID 55 (D): H 7.719 7.719 8.715 -0.996 RESID 56 (N): HA 3.859 3.859 4.851 -0.992 RESID 56 (N): H 8.860 8.860 7.793 1.067 RESID 57 (V): HA 3.222 3.222 3.971 -0.749 RESID 57 (V): H 6.772 6.772 8.619 -1.847 RESID 58 (P): HA 4.243 4.243 4.439 -0.196 RESID 59 (I): HA 4.128 4.128 4.207 -0.079 RESID 59 (I): H 7.850 7.850 7.634 0.216 RESID 60 (R): HA 4.045 4.045 4.488 -0.443 RESID 60 (R): H 7.544 7.544 8.492 -0.948 RESID 61 (I): HA 4.373 4.373 4.521 -0.148 RESID 61 (I): H 7.725 7.725 8.328 -0.603 RESID 62 (P): HA 4.279 4.279 4.212 0.067 RESID 63 (G): H 8.437 8.437 7.851 0.586 RESID 64 (K): HA 4.119 4.119 4.093 0.026 RESID 64 (K): H 8.213 8.213 8.041 0.172 RESID 65 (C): HA 4.588 4.588 4.657 -0.069 RESID 65 (C): H 6.968 6.968 7.813 -0.845 N HA C CA CB H RESID 3 (D): ----- -0.737 ----- ----- ----- 0.779 RESID 4 (A): ----- 1.344 ----- ----- ----- -0.471 RESID 5 (Y): ----- -0.147 ----- ----- ----- 0.525 RESID 6 (I): ----- 0.234 ----- ----- ----- 0.513 RESID 7 (A): ----- -0.334 ----- ----- ----- 0.265 RESID 8 (K): ----- -0.615 ----- ----- ----- -0.835 RESID 9 (P): ----- 1.117 ----- ----- ----- ----- RESID 10 (H): ----- 0.157 ----- ----- ----- 0.301 RESID 11 (N): ----- -0.245 ----- ----- ----- 0.681 RESID 12 (C): ----- -0.613 ----- ----- ----- -0.234 RESID 13 (V): ----- -0.663 ----- ----- ----- -0.016 RESID 14 (Y): ----- 0.813 ----- ----- ----- -0.472 RESID 15 (E): ----- 0.169 ----- ----- ----- 1.700 RESID 16 (C): ----- -0.117 ----- ----- ----- -0.319 RESID 17 (F): ----- -0.709 ----- ----- ----- 1.139 RESID 18 (D): ----- -0.378 ----- ----- ----- 1.468 RESID 19 (A): ----- -0.028 ----- ----- ----- -1.119 RESID 20 (F): ----- -0.126 ----- ----- ----- -0.389 RESID 21 (S): ----- -0.368 ----- ----- ----- 0.563 RESID 22 (S): ----- -0.149 ----- ----- ----- -0.442 RESID 23 (Y): ----- 0.485 ----- ----- ----- -0.236 RESID 24 (C): ----- -0.083 ----- ----- ----- 0.110 RESID 25 (N): ----- -0.133 ----- ----- ----- 0.014 RESID 26 (G): ----- ----- ----- ----- ----- -0.023 RESID 27 (V): ----- -0.470 ----- ----- ----- -0.090 RESID 28 (C): ----- -0.163 ----- ----- ----- -0.026 RESID 29 (T): ----- -0.189 ----- ----- ----- 0.214 RESID 30 (K): ----- -0.032 ----- ----- ----- 1.023 RESID 31 (N): ----- ----- ----- ----- ----- 1.297 RESID 32 (G): ----- ----- ----- ----- ----- 0.806 RESID 33 (A): ----- -0.784 ----- ----- ----- 2.171 RESID 34 (K): ----- 0.633 ----- ----- ----- 0.400 RESID 35 (S): ----- -0.365 ----- ----- ----- -0.340 RESID 36 (G): ----- ----- ----- ----- ----- 0.028 RESID 37 (Y): ----- 0.241 ----- ----- ----- -0.645 RESID 38 (C): ----- -0.517 ----- ----- ----- -0.211 RESID 39 (Q): ----- -0.363 ----- ----- ----- -0.194 RESID 40 (I): ----- -0.051 ----- ----- ----- -0.108 RESID 41 (L): ----- -0.352 ----- ----- ----- -0.329 RESID 42 (G): ----- ----- ----- ----- ----- -0.661 RESID 43 (T): ----- -0.758 ----- ----- ----- -0.101 RESID 44 (Y): ----- -0.230 ----- ----- ----- -0.760 RESID 45 (G): ----- ----- ----- ----- ----- 0.439 RESID 46 (N): ----- -0.845 ----- ----- ----- -0.097 RESID 47 (G): ----- ----- ----- ----- ----- -0.331 RESID 48 (C): ----- -0.795 ----- ----- ----- 0.077 RESID 49 (W): ----- -0.663 ----- ----- ----- -0.446 RESID 50 (C): ----- -0.581 ----- ----- ----- 0.346 RESID 51 (I): ----- -0.415 ----- ----- ----- -0.751 RESID 52 (A): ----- 0.829 ----- ----- ----- -0.674 RESID 53 (L): ----- -0.295 ----- ----- ----- 1.352 RESID 54 (P): ----- -0.267 ----- ----- ----- ----- RESID 55 (D): ----- 0.068 ----- ----- ----- -0.996 RESID 56 (N): ----- -0.992 ----- ----- ----- 1.067 RESID 57 (V): ----- -0.749 ----- ----- ----- -1.847 RESID 58 (P): ----- -0.196 ----- ----- ----- ----- RESID 59 (I): ----- -0.079 ----- ----- ----- 0.216 RESID 60 (R): ----- -0.443 ----- ----- ----- -0.948 RESID 61 (I): ----- -0.148 ----- ----- ----- -0.603 RESID 62 (P): ----- 0.067 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.586 RESID 64 (K): ----- 0.026 ----- ----- ----- 0.172 RESID 65 (C): ----- -0.069 ----- ----- ----- -0.845 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 56 Average Difference: 0.194 +/- 0.485 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: 0.761 ppm Count: 60 Average Difference: -0.022 +/- 0.767 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.870 -0.607 RESID 2 (R): H 7.202 7.202 8.368 -1.166 RESID 3 (D): HA 3.953 3.953 4.799 -0.846 RESID 3 (D): H 8.627 8.627 7.777 0.850 RESID 4 (A): HA 3.281 3.281 1.694 1.587 RESID 4 (A): H 7.579 7.579 8.177 -0.598 RESID 5 (Y): HA 4.463 4.463 4.686 -0.223 RESID 5 (Y): H 8.192 8.192 7.820 0.372 RESID 6 (I): HA 4.421 4.421 4.182 0.239 RESID 6 (I): H 8.258 8.258 7.490 0.768 RESID 7 (A): HA 4.207 4.207 4.485 -0.278 RESID 7 (A): H 8.803 8.803 8.482 0.321 RESID 8 (K): HA 4.194 4.194 4.910 -0.716 RESID 8 (K): H 7.091 7.091 7.201 -0.110 RESID 9 (P): HA 5.213 5.213 4.022 1.191 RESID 10 (H): HA 4.682 4.682 4.674 0.008 RESID 10 (H): H 8.570 8.570 7.887 0.683 RESID 11 (N): HA 4.682 4.682 4.965 -0.283 RESID 11 (N): H 8.853 8.853 7.949 0.904 RESID 12 (C): HA 4.081 4.081 4.655 -0.574 RESID 12 (C): H 8.139 8.139 8.200 -0.061 RESID 13 (V): HA 3.834 3.834 4.333 -0.499 RESID 13 (V): H 8.617 8.617 8.598 0.019 RESID 14 (Y): HA 5.246 5.246 4.396 0.850 RESID 14 (Y): H 8.317 8.317 8.779 -0.462 RESID 15 (E): HA 4.369 4.369 4.179 0.190 RESID 15 (E): H 8.549 8.549 6.481 2.068 RESID 16 (C): HA 4.440 4.440 4.529 -0.089 RESID 16 (C): H 8.085 8.085 8.478 -0.393 RESID 17 (F): HA 3.845 3.845 4.131 -0.286 RESID 17 (F): H 9.325 9.325 7.574 1.751 RESID 18 (D): HA 3.840 3.840 4.008 -0.168 RESID 18 (D): H 8.364 8.364 7.607 0.757 RESID 19 (A): HA 4.231 4.231 4.346 -0.115 RESID 19 (A): H 7.513 7.513 7.484 0.029 RESID 20 (F): HA 4.036 4.036 4.281 -0.245 RESID 20 (F): H 7.931 7.931 8.494 -0.563 RESID 21 (S): HA 4.040 4.040 4.669 -0.629 RESID 21 (S): H 8.909 8.909 8.015 0.894 RESID 22 (S): HA 4.276 4.276 4.509 -0.233 RESID 22 (S): H 7.847 7.847 8.374 -0.527 RESID 23 (Y): HA 4.637 4.637 4.326 0.311 RESID 23 (Y): H 8.486 8.486 8.732 -0.246 RESID 24 (C): HA 4.116 4.116 4.207 -0.091 RESID 24 (C): H 9.170 9.170 9.073 0.097 RESID 25 (N): HA 4.165 4.165 4.297 -0.132 RESID 25 (N): H 8.592 8.592 8.394 0.198 RESID 26 (G): H 8.351 8.351 8.503 -0.152 RESID 27 (V): HA 3.235 3.235 3.544 -0.309 RESID 27 (V): H 7.498 7.498 7.414 0.084 RESID 28 (C): HA 3.990 3.990 4.101 -0.111 RESID 28 (C): H 8.619 8.619 8.571 0.048 RESID 29 (T): HA 3.766 3.766 4.011 -0.245 RESID 29 (T): H 8.535 8.535 8.172 0.363 RESID 30 (K): HA 4.017 4.017 4.081 -0.064 RESID 30 (K): H 8.797 8.797 7.633 1.164 RESID 31 (N): H 8.816 8.816 7.496 1.320 RESID 32 (G): H 8.646 8.646 7.757 0.889 RESID 33 (A): HA 3.441 3.441 4.181 -0.740 RESID 33 (A): H 9.410 9.410 7.232 2.178 RESID 34 (K): HA 4.660 4.660 4.037 0.623 RESID 34 (K): H 8.804 8.804 8.269 0.535 RESID 35 (S): HA 4.223 4.223 4.564 -0.341 RESID 35 (S): H 7.113 7.113 7.570 -0.457 RESID 36 (G): H 8.136 8.136 8.100 0.036 RESID 37 (Y): HA 5.083 5.083 4.867 0.216 RESID 37 (Y): H 7.340 7.340 8.081 -0.741 RESID 38 (C): HA 4.647 4.647 5.053 -0.406 RESID 38 (C): H 8.464 8.464 8.877 -0.413 RESID 39 (Q): HA 4.375 4.375 4.866 -0.491 RESID 39 (Q): H 8.444 8.444 8.670 -0.226 RESID 40 (I): HA 4.354 4.354 4.399 -0.045 RESID 40 (I): H 8.254 8.254 8.301 -0.047 RESID 41 (L): HA 4.116 4.116 4.042 0.074 RESID 41 (L): H 8.214 8.214 8.480 -0.266 RESID 42 (G): H 7.865 7.865 8.718 -0.853 RESID 43 (T): HA 3.640 3.640 4.118 -0.478 RESID 43 (T): H 7.410 7.410 7.741 -0.331 RESID 44 (Y): HA 3.984 3.984 4.714 -0.730 RESID 44 (Y): H 7.758 7.758 8.122 -0.364 RESID 45 (G): H 7.520 7.520 8.566 -1.046 RESID 46 (N): HA 4.441 4.441 4.855 -0.414 RESID 46 (N): H 8.103 8.103 8.560 -0.457 RESID 47 (G): H 8.565 8.565 8.274 0.291 RESID 48 (C): HA 4.067 4.067 4.861 -0.794 RESID 48 (C): H 8.207 8.207 8.121 0.086 RESID 49 (W): HA 4.313 4.313 5.018 -0.705 RESID 49 (W): H 8.354 8.354 9.006 -0.652 RESID 50 (C): HA 4.498 4.498 5.010 -0.512 RESID 50 (C): H 8.440 8.440 8.099 0.341 RESID 51 (I): HA 4.044 4.044 4.465 -0.421 RESID 51 (I): H 8.131 8.131 9.000 -0.869 RESID 52 (A): HA 5.350 5.350 4.502 0.848 RESID 52 (A): H 7.854 7.854 8.449 -0.595 RESID 53 (L): HA 4.611 4.611 4.953 -0.342 RESID 53 (L): H 8.998 8.998 7.469 1.529 RESID 54 (P): HA 4.239 4.239 4.397 -0.158 RESID 55 (D): HA 4.388 4.388 4.362 0.026 RESID 55 (D): H 7.719 7.719 8.476 -0.757 RESID 56 (N): HA 3.859 3.859 4.854 -0.995 RESID 56 (N): H 8.860 8.860 7.935 0.925 RESID 57 (V): HA 3.222 3.222 4.715 -1.493 RESID 57 (V): H 6.772 6.772 8.692 -1.920 RESID 58 (P): HA 4.243 4.243 4.372 -0.129 RESID 59 (I): HA 4.128 4.128 3.621 0.507 RESID 59 (I): H 7.850 7.850 8.302 -0.452 RESID 60 (R): HA 4.045 4.045 4.043 0.002 RESID 60 (R): H 7.544 7.544 8.468 -0.924 RESID 61 (I): HA 4.373 4.373 4.182 0.191 RESID 61 (I): H 7.725 7.725 7.814 -0.089 RESID 62 (P): HA 4.279 4.279 4.535 -0.257 RESID 63 (G): H 8.437 8.437 7.549 0.888 RESID 64 (K): HA 4.119 4.119 4.677 -0.558 RESID 64 (K): H 8.213 8.213 7.701 0.512 RESID 65 (C): HA 4.588 4.588 4.258 0.330 RESID 65 (C): H 6.968 6.968 8.667 -1.699 N HA C CA CB H RESID 3 (D): ----- -0.846 ----- ----- ----- 0.850 RESID 4 (A): ----- 1.587 ----- ----- ----- -0.598 RESID 5 (Y): ----- -0.223 ----- ----- ----- 0.372 RESID 6 (I): ----- 0.239 ----- ----- ----- 0.768 RESID 7 (A): ----- -0.278 ----- ----- ----- 0.321 RESID 8 (K): ----- -0.716 ----- ----- ----- -0.110 RESID 9 (P): ----- 1.191 ----- ----- ----- ----- RESID 10 (H): ----- 0.008 ----- ----- ----- 0.683 RESID 11 (N): ----- -0.283 ----- ----- ----- 0.904 RESID 12 (C): ----- -0.574 ----- ----- ----- -0.061 RESID 13 (V): ----- -0.499 ----- ----- ----- 0.019 RESID 14 (Y): ----- 0.850 ----- ----- ----- -0.462 RESID 15 (E): ----- 0.190 ----- ----- ----- 2.068 RESID 16 (C): ----- -0.089 ----- ----- ----- -0.393 RESID 17 (F): ----- -0.286 ----- ----- ----- 1.751 RESID 18 (D): ----- -0.168 ----- ----- ----- 0.757 RESID 19 (A): ----- -0.115 ----- ----- ----- 0.029 RESID 20 (F): ----- -0.245 ----- ----- ----- -0.563 RESID 21 (S): ----- -0.629 ----- ----- ----- 0.894 RESID 22 (S): ----- -0.233 ----- ----- ----- -0.527 RESID 23 (Y): ----- 0.311 ----- ----- ----- -0.246 RESID 24 (C): ----- -0.091 ----- ----- ----- 0.097 RESID 25 (N): ----- -0.132 ----- ----- ----- 0.198 RESID 26 (G): ----- ----- ----- ----- ----- -0.152 RESID 27 (V): ----- -0.309 ----- ----- ----- 0.084 RESID 28 (C): ----- -0.111 ----- ----- ----- 0.048 RESID 29 (T): ----- -0.245 ----- ----- ----- 0.363 RESID 30 (K): ----- -0.064 ----- ----- ----- 1.164 RESID 31 (N): ----- ----- ----- ----- ----- 1.320 RESID 32 (G): ----- ----- ----- ----- ----- 0.889 RESID 33 (A): ----- -0.740 ----- ----- ----- 2.178 RESID 34 (K): ----- 0.623 ----- ----- ----- 0.535 RESID 35 (S): ----- -0.341 ----- ----- ----- -0.457 RESID 36 (G): ----- ----- ----- ----- ----- 0.036 RESID 37 (Y): ----- 0.216 ----- ----- ----- -0.741 RESID 38 (C): ----- -0.406 ----- ----- ----- -0.413 RESID 39 (Q): ----- -0.491 ----- ----- ----- -0.226 RESID 40 (I): ----- -0.045 ----- ----- ----- -0.047 RESID 41 (L): ----- 0.074 ----- ----- ----- -0.266 RESID 42 (G): ----- ----- ----- ----- ----- -0.853 RESID 43 (T): ----- -0.478 ----- ----- ----- -0.331 RESID 44 (Y): ----- -0.730 ----- ----- ----- -0.364 RESID 45 (G): ----- ----- ----- ----- ----- -1.046 RESID 46 (N): ----- -0.414 ----- ----- ----- -0.457 RESID 47 (G): ----- ----- ----- ----- ----- 0.291 RESID 48 (C): ----- -0.794 ----- ----- ----- 0.086 RESID 49 (W): ----- -0.705 ----- ----- ----- -0.652 RESID 50 (C): ----- -0.512 ----- ----- ----- 0.341 RESID 51 (I): ----- -0.421 ----- ----- ----- -0.869 RESID 52 (A): ----- 0.848 ----- ----- ----- -0.595 RESID 53 (L): ----- -0.342 ----- ----- ----- 1.529 RESID 54 (P): ----- -0.158 ----- ----- ----- ----- RESID 55 (D): ----- 0.026 ----- ----- ----- -0.757 RESID 56 (N): ----- -0.995 ----- ----- ----- 0.925 RESID 57 (V): ----- -1.493 ----- ----- ----- -1.920 RESID 58 (P): ----- -0.129 ----- ----- ----- ----- RESID 59 (I): ----- 0.507 ----- ----- ----- -0.452 RESID 60 (R): ----- 0.002 ----- ----- ----- -0.924 RESID 61 (I): ----- 0.191 ----- ----- ----- -0.089 RESID 62 (P): ----- -0.257 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.888 RESID 64 (K): ----- -0.558 ----- ----- ----- 0.512 RESID 65 (C): ----- 0.330 ----- ----- ----- -1.699 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.550 ppm Count: 56 Average Difference: 0.171 +/- 0.528 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: 0.826 ppm Count: 60 Average Difference: -0.058 +/- 0.831 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.412 -0.149 RESID 2 (R): H 7.202 7.202 8.391 -1.189 RESID 3 (D): HA 3.953 3.953 4.716 -0.763 RESID 3 (D): H 8.627 8.627 8.014 0.613 RESID 4 (A): HA 3.281 3.281 2.334 0.947 RESID 4 (A): H 7.579 7.579 8.129 -0.550 RESID 5 (Y): HA 4.463 4.463 4.704 -0.241 RESID 5 (Y): H 8.192 8.192 7.793 0.399 RESID 6 (I): HA 4.421 4.421 4.519 -0.098 RESID 6 (I): H 8.258 8.258 7.066 1.192 RESID 7 (A): HA 4.207 4.207 4.547 -0.340 RESID 7 (A): H 8.803 8.803 8.509 0.294 RESID 8 (K): HA 4.194 4.194 4.734 -0.540 RESID 8 (K): H 7.091 7.091 7.350 -0.259 RESID 9 (P): HA 5.213 5.213 4.043 1.170 RESID 10 (H): HA 4.682 4.682 4.710 -0.028 RESID 10 (H): H 8.570 8.570 7.947 0.623 RESID 11 (N): HA 4.682 4.682 4.952 -0.270 RESID 11 (N): H 8.853 8.853 7.937 0.916 RESID 12 (C): HA 4.081 4.081 4.663 -0.582 RESID 12 (C): H 8.139 8.139 8.456 -0.317 RESID 13 (V): HA 3.834 3.834 4.446 -0.612 RESID 13 (V): H 8.617 8.617 8.661 -0.044 RESID 14 (Y): HA 5.246 5.246 4.285 0.961 RESID 14 (Y): H 8.317 8.317 8.785 -0.468 RESID 15 (E): HA 4.369 4.369 4.142 0.227 RESID 15 (E): H 8.549 8.549 6.459 2.090 RESID 16 (C): HA 4.440 4.440 4.382 0.058 RESID 16 (C): H 8.085 8.085 8.180 -0.095 RESID 17 (F): HA 3.845 3.845 4.646 -0.801 RESID 17 (F): H 9.325 9.325 8.088 1.237 RESID 18 (D): HA 3.840 3.840 4.325 -0.485 RESID 18 (D): H 8.364 8.364 7.994 0.370 RESID 19 (A): HA 4.231 4.231 4.005 0.226 RESID 19 (A): H 7.513 7.513 8.496 -0.983 RESID 20 (F): HA 4.036 4.036 4.128 -0.092 RESID 20 (F): H 7.931 7.931 8.039 -0.107 RESID 21 (S): HA 4.040 4.040 4.490 -0.450 RESID 21 (S): H 8.909 8.909 7.943 0.966 RESID 22 (S): HA 4.276 4.276 4.019 0.257 RESID 22 (S): H 7.847 7.847 8.346 -0.499 RESID 23 (Y): HA 4.637 4.637 4.240 0.397 RESID 23 (Y): H 8.486 8.486 8.823 -0.337 RESID 24 (C): HA 4.116 4.116 4.210 -0.094 RESID 24 (C): H 9.170 9.170 8.944 0.226 RESID 25 (N): HA 4.165 4.165 4.257 -0.092 RESID 25 (N): H 8.592 8.592 8.440 0.152 RESID 26 (G): H 8.351 8.351 8.644 -0.293 RESID 27 (V): HA 3.235 3.235 3.671 -0.436 RESID 27 (V): H 7.498 7.498 7.403 0.095 RESID 28 (C): HA 3.990 3.990 4.222 -0.232 RESID 28 (C): H 8.619 8.619 7.800 0.819 RESID 29 (T): HA 3.766 3.766 4.058 -0.292 RESID 29 (T): H 8.535 8.535 8.414 0.121 RESID 30 (K): HA 4.017 4.017 4.005 0.012 RESID 30 (K): H 8.797 8.797 7.602 1.195 RESID 31 (N): H 8.816 8.816 7.626 1.190 RESID 32 (G): H 8.646 8.646 8.250 0.396 RESID 33 (A): HA 3.441 3.441 4.169 -0.728 RESID 33 (A): H 9.410 9.410 7.989 1.421 RESID 34 (K): HA 4.660 4.660 4.045 0.615 RESID 34 (K): H 8.804 8.804 8.066 0.738 RESID 35 (S): HA 4.223 4.223 4.649 -0.426 RESID 35 (S): H 7.113 7.113 7.869 -0.756 RESID 36 (G): H 8.136 8.136 7.932 0.204 RESID 37 (Y): HA 5.083 5.083 4.820 0.263 RESID 37 (Y): H 7.340 7.340 8.729 -1.389 RESID 38 (C): HA 4.647 4.647 4.857 -0.210 RESID 38 (C): H 8.464 8.464 8.924 -0.460 RESID 39 (Q): HA 4.375 4.375 4.662 -0.287 RESID 39 (Q): H 8.444 8.444 8.720 -0.276 RESID 40 (I): HA 4.354 4.354 4.415 -0.061 RESID 40 (I): H 8.254 8.254 8.506 -0.252 RESID 41 (L): HA 4.116 4.116 4.187 -0.071 RESID 41 (L): H 8.214 8.214 8.463 -0.249 RESID 42 (G): H 7.865 7.865 8.222 -0.357 RESID 43 (T): HA 3.640 3.640 4.415 -0.775 RESID 43 (T): H 7.410 7.410 8.116 -0.706 RESID 44 (Y): HA 3.984 3.984 4.781 -0.797 RESID 44 (Y): H 7.758 7.758 7.537 0.221 RESID 45 (G): H 7.520 7.520 8.771 -1.251 RESID 46 (N): HA 4.441 4.441 5.383 -0.942 RESID 46 (N): H 8.103 8.103 8.550 -0.447 RESID 47 (G): H 8.565 8.565 8.111 0.454 RESID 48 (C): HA 4.067 4.067 4.734 -0.667 RESID 48 (C): H 8.207 8.207 8.064 0.143 RESID 49 (W): HA 4.313 4.313 5.031 -0.718 RESID 49 (W): H 8.354 8.354 8.982 -0.628 RESID 50 (C): HA 4.498 4.498 4.842 -0.344 RESID 50 (C): H 8.440 8.440 8.162 0.278 RESID 51 (I): HA 4.044 4.044 4.415 -0.371 RESID 51 (I): H 8.131 8.131 9.008 -0.877 RESID 52 (A): HA 5.350 5.350 4.328 1.022 RESID 52 (A): H 7.854 7.854 8.167 -0.313 RESID 53 (L): HA 4.611 4.611 4.783 -0.172 RESID 53 (L): H 8.998 8.998 8.315 0.683 RESID 54 (P): HA 4.239 4.239 4.650 -0.411 RESID 55 (D): HA 4.388 4.388 4.725 -0.337 RESID 55 (D): H 7.719 7.719 8.416 -0.697 RESID 56 (N): HA 3.859 3.859 4.486 -0.627 RESID 56 (N): H 8.860 8.860 8.217 0.643 RESID 57 (V): HA 3.222 3.222 4.076 -0.854 RESID 57 (V): H 6.772 6.772 7.996 -1.224 RESID 58 (P): HA 4.243 4.243 4.565 -0.322 RESID 59 (I): HA 4.128 4.128 4.380 -0.252 RESID 59 (I): H 7.850 7.850 8.365 -0.515 RESID 60 (R): HA 4.045 4.045 4.674 -0.629 RESID 60 (R): H 7.544 7.544 8.675 -1.131 RESID 61 (I): HA 4.373 4.373 4.723 -0.350 RESID 61 (I): H 7.725 7.725 8.120 -0.395 RESID 62 (P): HA 4.279 4.279 4.313 -0.034 RESID 63 (G): H 8.437 8.437 8.005 0.432 RESID 64 (K): HA 4.119 4.119 4.221 -0.102 RESID 64 (K): H 8.213 8.213 8.495 -0.282 RESID 65 (C): HA 4.588 4.588 4.244 0.344 RESID 65 (C): H 6.968 6.968 8.023 -1.055 N HA C CA CB H RESID 3 (D): ----- -0.763 ----- ----- ----- 0.613 RESID 4 (A): ----- 0.947 ----- ----- ----- -0.550 RESID 5 (Y): ----- -0.241 ----- ----- ----- 0.399 RESID 6 (I): ----- -0.098 ----- ----- ----- 1.192 RESID 7 (A): ----- -0.340 ----- ----- ----- 0.294 RESID 8 (K): ----- -0.540 ----- ----- ----- -0.259 RESID 9 (P): ----- 1.170 ----- ----- ----- ----- RESID 10 (H): ----- -0.028 ----- ----- ----- 0.623 RESID 11 (N): ----- -0.270 ----- ----- ----- 0.916 RESID 12 (C): ----- -0.582 ----- ----- ----- -0.317 RESID 13 (V): ----- -0.612 ----- ----- ----- -0.044 RESID 14 (Y): ----- 0.961 ----- ----- ----- -0.468 RESID 15 (E): ----- 0.227 ----- ----- ----- 2.090 RESID 16 (C): ----- 0.058 ----- ----- ----- -0.095 RESID 17 (F): ----- -0.801 ----- ----- ----- 1.237 RESID 18 (D): ----- -0.485 ----- ----- ----- 0.370 RESID 19 (A): ----- 0.226 ----- ----- ----- -0.983 RESID 20 (F): ----- -0.092 ----- ----- ----- -0.107 RESID 21 (S): ----- -0.450 ----- ----- ----- 0.966 RESID 22 (S): ----- 0.257 ----- ----- ----- -0.499 RESID 23 (Y): ----- 0.397 ----- ----- ----- -0.337 RESID 24 (C): ----- -0.094 ----- ----- ----- 0.226 RESID 25 (N): ----- -0.092 ----- ----- ----- 0.152 RESID 26 (G): ----- ----- ----- ----- ----- -0.293 RESID 27 (V): ----- -0.436 ----- ----- ----- 0.095 RESID 28 (C): ----- -0.232 ----- ----- ----- 0.819 RESID 29 (T): ----- -0.292 ----- ----- ----- 0.121 RESID 30 (K): ----- 0.012 ----- ----- ----- 1.195 RESID 31 (N): ----- ----- ----- ----- ----- 1.190 RESID 32 (G): ----- ----- ----- ----- ----- 0.396 RESID 33 (A): ----- -0.728 ----- ----- ----- 1.421 RESID 34 (K): ----- 0.615 ----- ----- ----- 0.738 RESID 35 (S): ----- -0.426 ----- ----- ----- -0.756 RESID 36 (G): ----- ----- ----- ----- ----- 0.204 RESID 37 (Y): ----- 0.263 ----- ----- ----- -1.389 RESID 38 (C): ----- -0.210 ----- ----- ----- -0.460 RESID 39 (Q): ----- -0.287 ----- ----- ----- -0.276 RESID 40 (I): ----- -0.061 ----- ----- ----- -0.252 RESID 41 (L): ----- -0.071 ----- ----- ----- -0.249 RESID 42 (G): ----- ----- ----- ----- ----- -0.357 RESID 43 (T): ----- -0.775 ----- ----- ----- -0.706 RESID 44 (Y): ----- -0.797 ----- ----- ----- 0.221 RESID 45 (G): ----- ----- ----- ----- ----- -1.251 RESID 46 (N): ----- -0.942 ----- ----- ----- -0.447 RESID 47 (G): ----- ----- ----- ----- ----- 0.454 RESID 48 (C): ----- -0.667 ----- ----- ----- 0.143 RESID 49 (W): ----- -0.718 ----- ----- ----- -0.628 RESID 50 (C): ----- -0.344 ----- ----- ----- 0.278 RESID 51 (I): ----- -0.371 ----- ----- ----- -0.877 RESID 52 (A): ----- 1.022 ----- ----- ----- -0.313 RESID 53 (L): ----- -0.172 ----- ----- ----- 0.683 RESID 54 (P): ----- -0.411 ----- ----- ----- ----- RESID 55 (D): ----- -0.337 ----- ----- ----- -0.697 RESID 56 (N): ----- -0.627 ----- ----- ----- 0.643 RESID 57 (V): ----- -0.854 ----- ----- ----- -1.224 RESID 58 (P): ----- -0.322 ----- ----- ----- ----- RESID 59 (I): ----- -0.252 ----- ----- ----- -0.515 RESID 60 (R): ----- -0.629 ----- ----- ----- -1.131 RESID 61 (I): ----- -0.350 ----- ----- ----- -0.395 RESID 62 (P): ----- -0.034 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.432 RESID 64 (K): ----- -0.102 ----- ----- ----- -0.282 RESID 65 (C): ----- 0.344 ----- ----- ----- -1.055 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.513 ppm Count: 56 Average Difference: 0.189 +/- 0.481 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: 0.742 ppm Count: 60 Average Difference: 0.005 +/- 0.748 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 5.022 -0.759 RESID 2 (R): H 7.202 7.202 8.442 -1.240 RESID 3 (D): HA 3.953 3.953 5.020 -1.067 RESID 3 (D): H 8.627 8.627 8.321 0.306 RESID 4 (A): HA 3.281 3.281 4.459 -1.178 RESID 4 (A): H 7.579 7.579 8.295 -0.716 RESID 5 (Y): HA 4.463 4.463 4.532 -0.069 RESID 5 (Y): H 8.192 8.192 7.999 0.193 RESID 6 (I): HA 4.421 4.421 4.514 -0.093 RESID 6 (I): H 8.258 8.258 7.423 0.835 RESID 7 (A): HA 4.207 4.207 4.373 -0.166 RESID 7 (A): H 8.803 8.803 8.573 0.230 RESID 8 (K): HA 4.194 4.194 4.724 -0.530 RESID 8 (K): H 7.091 7.091 7.165 -0.074 RESID 9 (P): HA 5.213 5.213 4.031 1.182 RESID 10 (H): HA 4.682 4.682 4.732 -0.050 RESID 10 (H): H 8.570 8.570 8.196 0.374 RESID 11 (N): HA 4.682 4.682 5.287 -0.605 RESID 11 (N): H 8.853 8.853 7.954 0.899 RESID 12 (C): HA 4.081 4.081 4.900 -0.819 RESID 12 (C): H 8.139 8.139 8.268 -0.129 RESID 13 (V): HA 3.834 3.834 4.403 -0.569 RESID 13 (V): H 8.617 8.617 8.659 -0.042 RESID 14 (Y): HA 5.246 5.246 4.427 0.819 RESID 14 (Y): H 8.317 8.317 8.537 -0.220 RESID 15 (E): HA 4.369 4.369 4.226 0.143 RESID 15 (E): H 8.549 8.549 6.826 1.723 RESID 16 (C): HA 4.440 4.440 4.281 0.159 RESID 16 (C): H 8.085 8.085 8.752 -0.667 RESID 17 (F): HA 3.845 3.845 4.095 -0.250 RESID 17 (F): H 9.325 9.325 8.194 1.131 RESID 18 (D): HA 3.840 3.840 4.348 -0.508 RESID 18 (D): H 8.364 8.364 6.542 1.822 RESID 19 (A): HA 4.231 4.231 4.054 0.177 RESID 19 (A): H 7.513 7.513 8.293 -0.780 RESID 20 (F): HA 4.036 4.036 4.078 -0.042 RESID 20 (F): H 7.931 7.931 8.010 -0.079 RESID 21 (S): HA 4.040 4.040 4.298 -0.258 RESID 21 (S): H 8.909 8.909 8.122 0.787 RESID 22 (S): HA 4.276 4.276 4.419 -0.143 RESID 22 (S): H 7.847 7.847 7.606 0.241 RESID 23 (Y): HA 4.637 4.637 4.104 0.533 RESID 23 (Y): H 8.486 8.486 7.665 0.821 RESID 24 (C): HA 4.116 4.116 4.083 0.033 RESID 24 (C): H 9.170 9.170 8.684 0.486 RESID 25 (N): HA 4.165 4.165 4.233 -0.068 RESID 25 (N): H 8.592 8.592 8.496 0.096 RESID 26 (G): H 8.351 8.351 8.449 -0.098 RESID 27 (V): HA 3.235 3.235 3.580 -0.345 RESID 27 (V): H 7.498 7.498 7.447 0.051 RESID 28 (C): HA 3.990 3.990 4.099 -0.109 RESID 28 (C): H 8.619 8.619 7.851 0.768 RESID 29 (T): HA 3.766 3.766 3.943 -0.177 RESID 29 (T): H 8.535 8.535 8.334 0.201 RESID 30 (K): HA 4.017 4.017 3.995 0.022 RESID 30 (K): H 8.797 8.797 7.528 1.269 RESID 31 (N): H 8.816 8.816 7.720 1.096 RESID 32 (G): H 8.646 8.646 8.106 0.540 RESID 33 (A): HA 3.441 3.441 4.238 -0.797 RESID 33 (A): H 9.410 9.410 7.472 1.938 RESID 34 (K): HA 4.660 4.660 4.042 0.618 RESID 34 (K): H 8.804 8.804 8.554 0.250 RESID 35 (S): HA 4.223 4.223 4.532 -0.309 RESID 35 (S): H 7.113 7.113 7.771 -0.658 RESID 36 (G): H 8.136 8.136 7.986 0.150 RESID 37 (Y): HA 5.083 5.083 4.757 0.326 RESID 37 (Y): H 7.340 7.340 8.328 -0.988 RESID 38 (C): HA 4.647 4.647 4.578 0.069 RESID 38 (C): H 8.464 8.464 8.904 -0.440 RESID 39 (Q): HA 4.375 4.375 4.881 -0.506 RESID 39 (Q): H 8.444 8.444 8.349 0.095 RESID 40 (I): HA 4.354 4.354 4.618 -0.264 RESID 40 (I): H 8.254 8.254 8.408 -0.154 RESID 41 (L): HA 4.116 4.116 4.716 -0.600 RESID 41 (L): H 8.214 8.214 8.480 -0.266 RESID 42 (G): H 7.865 7.865 8.956 -1.091 RESID 43 (T): HA 3.640 3.640 4.231 -0.591 RESID 43 (T): H 7.410 7.410 7.751 -0.341 RESID 44 (Y): HA 3.984 3.984 4.293 -0.309 RESID 44 (Y): H 7.758 7.758 8.031 -0.273 RESID 45 (G): H 7.520 7.520 8.141 -0.621 RESID 46 (N): HA 4.441 4.441 5.004 -0.563 RESID 46 (N): H 8.103 8.103 7.943 0.160 RESID 47 (G): H 8.565 8.565 8.916 -0.351 RESID 48 (C): HA 4.067 4.067 4.992 -0.925 RESID 48 (C): H 8.207 8.207 7.745 0.462 RESID 49 (W): HA 4.313 4.313 5.025 -0.712 RESID 49 (W): H 8.354 8.354 7.226 1.128 RESID 50 (C): HA 4.498 4.498 5.085 -0.587 RESID 50 (C): H 8.440 8.440 9.143 -0.703 RESID 51 (I): HA 4.044 4.044 4.572 -0.528 RESID 51 (I): H 8.131 8.131 8.524 -0.393 RESID 52 (A): HA 5.350 5.350 4.519 0.831 RESID 52 (A): H 7.854 7.854 8.572 -0.718 RESID 53 (L): HA 4.611 4.611 4.953 -0.342 RESID 53 (L): H 8.998 8.998 7.609 1.389 RESID 54 (P): HA 4.239 4.239 4.394 -0.154 RESID 55 (D): HA 4.388 4.388 4.384 0.004 RESID 55 (D): H 7.719 7.719 8.201 -0.482 RESID 56 (N): HA 3.859 3.859 4.586 -0.727 RESID 56 (N): H 8.860 8.860 7.763 1.097 RESID 57 (V): HA 3.222 3.222 3.892 -0.670 RESID 57 (V): H 6.772 6.772 8.091 -1.319 RESID 58 (P): HA 4.243 4.243 4.416 -0.173 RESID 59 (I): HA 4.128 4.128 3.672 0.456 RESID 59 (I): H 7.850 7.850 8.429 -0.579 RESID 60 (R): HA 4.045 4.045 4.068 -0.023 RESID 60 (R): H 7.544 7.544 8.495 -0.951 RESID 61 (I): HA 4.373 4.373 4.521 -0.148 RESID 61 (I): H 7.725 7.725 7.601 0.124 RESID 62 (P): HA 4.279 4.279 4.348 -0.069 RESID 63 (G): H 8.437 8.437 7.987 0.450 RESID 64 (K): HA 4.119 4.119 4.635 -0.516 RESID 64 (K): H 8.213 8.213 7.757 0.456 RESID 65 (C): HA 4.588 4.588 4.275 0.313 RESID 65 (C): H 6.968 6.968 8.772 -1.804 N HA C CA CB H RESID 3 (D): ----- -1.067 ----- ----- ----- 0.306 RESID 4 (A): ----- -1.178 ----- ----- ----- -0.716 RESID 5 (Y): ----- -0.069 ----- ----- ----- 0.193 RESID 6 (I): ----- -0.093 ----- ----- ----- 0.835 RESID 7 (A): ----- -0.166 ----- ----- ----- 0.230 RESID 8 (K): ----- -0.530 ----- ----- ----- -0.074 RESID 9 (P): ----- 1.182 ----- ----- ----- ----- RESID 10 (H): ----- -0.050 ----- ----- ----- 0.374 RESID 11 (N): ----- -0.605 ----- ----- ----- 0.899 RESID 12 (C): ----- -0.819 ----- ----- ----- -0.129 RESID 13 (V): ----- -0.569 ----- ----- ----- -0.042 RESID 14 (Y): ----- 0.819 ----- ----- ----- -0.220 RESID 15 (E): ----- 0.143 ----- ----- ----- 1.723 RESID 16 (C): ----- 0.159 ----- ----- ----- -0.667 RESID 17 (F): ----- -0.250 ----- ----- ----- 1.131 RESID 18 (D): ----- -0.508 ----- ----- ----- 1.822 RESID 19 (A): ----- 0.177 ----- ----- ----- -0.780 RESID 20 (F): ----- -0.042 ----- ----- ----- -0.079 RESID 21 (S): ----- -0.258 ----- ----- ----- 0.787 RESID 22 (S): ----- -0.143 ----- ----- ----- 0.241 RESID 23 (Y): ----- 0.533 ----- ----- ----- 0.821 RESID 24 (C): ----- 0.033 ----- ----- ----- 0.486 RESID 25 (N): ----- -0.068 ----- ----- ----- 0.096 RESID 26 (G): ----- ----- ----- ----- ----- -0.098 RESID 27 (V): ----- -0.345 ----- ----- ----- 0.051 RESID 28 (C): ----- -0.109 ----- ----- ----- 0.768 RESID 29 (T): ----- -0.177 ----- ----- ----- 0.201 RESID 30 (K): ----- 0.022 ----- ----- ----- 1.269 RESID 31 (N): ----- ----- ----- ----- ----- 1.096 RESID 32 (G): ----- ----- ----- ----- ----- 0.540 RESID 33 (A): ----- -0.797 ----- ----- ----- 1.938 RESID 34 (K): ----- 0.618 ----- ----- ----- 0.250 RESID 35 (S): ----- -0.309 ----- ----- ----- -0.658 RESID 36 (G): ----- ----- ----- ----- ----- 0.150 RESID 37 (Y): ----- 0.326 ----- ----- ----- -0.988 RESID 38 (C): ----- 0.069 ----- ----- ----- -0.440 RESID 39 (Q): ----- -0.506 ----- ----- ----- 0.095 RESID 40 (I): ----- -0.264 ----- ----- ----- -0.154 RESID 41 (L): ----- -0.600 ----- ----- ----- -0.266 RESID 42 (G): ----- ----- ----- ----- ----- -1.091 RESID 43 (T): ----- -0.591 ----- ----- ----- -0.341 RESID 44 (Y): ----- -0.309 ----- ----- ----- -0.273 RESID 45 (G): ----- ----- ----- ----- ----- -0.621 RESID 46 (N): ----- -0.563 ----- ----- ----- 0.160 RESID 47 (G): ----- ----- ----- ----- ----- -0.351 RESID 48 (C): ----- -0.925 ----- ----- ----- 0.462 RESID 49 (W): ----- -0.712 ----- ----- ----- 1.128 RESID 50 (C): ----- -0.587 ----- ----- ----- -0.703 RESID 51 (I): ----- -0.528 ----- ----- ----- -0.393 RESID 52 (A): ----- 0.831 ----- ----- ----- -0.718 RESID 53 (L): ----- -0.342 ----- ----- ----- 1.389 RESID 54 (P): ----- -0.154 ----- ----- ----- ----- RESID 55 (D): ----- 0.004 ----- ----- ----- -0.482 RESID 56 (N): ----- -0.727 ----- ----- ----- 1.097 RESID 57 (V): ----- -0.670 ----- ----- ----- -1.319 RESID 58 (P): ----- -0.173 ----- ----- ----- ----- RESID 59 (I): ----- 0.456 ----- ----- ----- -0.579 RESID 60 (R): ----- -0.023 ----- ----- ----- -0.951 RESID 61 (I): ----- -0.148 ----- ----- ----- 0.124 RESID 62 (P): ----- -0.069 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.450 RESID 64 (K): ----- -0.516 ----- ----- ----- 0.456 RESID 65 (C): ----- 0.313 ----- ----- ----- -1.804 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.516 ppm Count: 56 Average Difference: 0.208 +/- 0.476 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: 0.796 ppm Count: 60 Average Difference: -0.090 +/- 0.798 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.892 -0.629 RESID 2 (R): H 7.202 7.202 8.655 -1.453 RESID 3 (D): HA 3.953 3.953 4.993 -1.040 RESID 3 (D): H 8.627 8.627 8.059 0.568 RESID 4 (A): HA 3.281 3.281 4.372 -1.091 RESID 4 (A): H 7.579 7.579 8.259 -0.680 RESID 5 (Y): HA 4.463 4.463 4.845 -0.382 RESID 5 (Y): H 8.192 8.192 8.210 -0.018 RESID 6 (I): HA 4.421 4.421 4.697 -0.276 RESID 6 (I): H 8.258 8.258 7.244 1.014 RESID 7 (A): HA 4.207 4.207 4.524 -0.317 RESID 7 (A): H 8.803 8.803 8.517 0.286 RESID 8 (K): HA 4.194 4.194 4.876 -0.682 RESID 8 (K): H 7.091 7.091 7.346 -0.255 RESID 9 (P): HA 5.213 5.213 4.369 0.844 RESID 10 (H): HA 4.682 4.682 4.711 -0.029 RESID 10 (H): H 8.570 8.570 8.439 0.131 RESID 11 (N): HA 4.682 4.682 5.010 -0.328 RESID 11 (N): H 8.853 8.853 7.948 0.905 RESID 12 (C): HA 4.081 4.081 4.769 -0.688 RESID 12 (C): H 8.139 8.139 8.503 -0.364 RESID 13 (V): HA 3.834 3.834 4.373 -0.539 RESID 13 (V): H 8.617 8.617 8.578 0.039 RESID 14 (Y): HA 5.246 5.246 4.410 0.836 RESID 14 (Y): H 8.317 8.317 8.844 -0.527 RESID 15 (E): HA 4.369 4.369 4.236 0.133 RESID 15 (E): H 8.549 8.549 6.758 1.791 RESID 16 (C): HA 4.440 4.440 4.428 0.012 RESID 16 (C): H 8.085 8.085 8.506 -0.421 RESID 17 (F): HA 3.845 3.845 4.227 -0.382 RESID 17 (F): H 9.325 9.325 7.943 1.382 RESID 18 (D): HA 3.840 3.840 3.983 -0.143 RESID 18 (D): H 8.364 8.364 7.730 0.634 RESID 19 (A): HA 4.231 4.231 4.396 -0.165 RESID 19 (A): H 7.513 7.513 8.388 -0.875 RESID 20 (F): HA 4.036 4.036 4.054 -0.018 RESID 20 (F): H 7.931 7.931 7.916 0.015 RESID 21 (S): HA 4.040 4.040 4.335 -0.295 RESID 21 (S): H 8.909 8.909 8.838 0.071 RESID 22 (S): HA 4.276 4.276 4.286 -0.010 RESID 22 (S): H 7.847 7.847 8.168 -0.321 RESID 23 (Y): HA 4.637 4.637 4.139 0.498 RESID 23 (Y): H 8.486 8.486 8.533 -0.047 RESID 24 (C): HA 4.116 4.116 4.072 0.044 RESID 24 (C): H 9.170 9.170 9.052 0.118 RESID 25 (N): HA 4.165 4.165 4.171 -0.006 RESID 25 (N): H 8.592 8.592 8.310 0.282 RESID 26 (G): H 8.351 8.351 8.448 -0.097 RESID 27 (V): HA 3.235 3.235 3.451 -0.216 RESID 27 (V): H 7.498 7.498 7.374 0.124 RESID 28 (C): HA 3.990 3.990 4.120 -0.130 RESID 28 (C): H 8.619 8.619 7.758 0.861 RESID 29 (T): HA 3.766 3.766 3.850 -0.084 RESID 29 (T): H 8.535 8.535 8.133 0.402 RESID 30 (K): HA 4.017 4.017 4.020 -0.003 RESID 30 (K): H 8.797 8.797 7.654 1.143 RESID 31 (N): H 8.816 8.816 7.561 1.255 RESID 32 (G): H 8.646 8.646 7.909 0.737 RESID 33 (A): HA 3.441 3.441 4.190 -0.749 RESID 33 (A): H 9.410 9.410 7.426 1.984 RESID 34 (K): HA 4.660 4.660 4.060 0.600 RESID 34 (K): H 8.804 8.804 8.338 0.466 RESID 35 (S): HA 4.223 4.223 4.540 -0.317 RESID 35 (S): H 7.113 7.113 7.562 -0.449 RESID 36 (G): H 8.136 8.136 7.823 0.313 RESID 37 (Y): HA 5.083 5.083 4.503 0.580 RESID 37 (Y): H 7.340 7.340 8.100 -0.760 RESID 38 (C): HA 4.647 4.647 5.203 -0.556 RESID 38 (C): H 8.464 8.464 8.710 -0.246 RESID 39 (Q): HA 4.375 4.375 4.756 -0.381 RESID 39 (Q): H 8.444 8.444 9.330 -0.886 RESID 40 (I): HA 4.354 4.354 4.421 -0.067 RESID 40 (I): H 8.254 8.254 8.448 -0.194 RESID 41 (L): HA 4.116 4.116 4.052 0.064 RESID 41 (L): H 8.214 8.214 8.670 -0.456 RESID 42 (G): H 7.865 7.865 8.039 -0.174 RESID 43 (T): HA 3.640 3.640 4.216 -0.576 RESID 43 (T): H 7.410 7.410 7.939 -0.529 RESID 44 (Y): HA 3.984 3.984 4.693 -0.709 RESID 44 (Y): H 7.758 7.758 7.855 -0.097 RESID 45 (G): H 7.520 7.520 8.513 -0.993 RESID 46 (N): HA 4.441 4.441 5.137 -0.696 RESID 46 (N): H 8.103 8.103 8.540 -0.437 RESID 47 (G): H 8.565 8.565 8.903 -0.338 RESID 48 (C): HA 4.067 4.067 5.538 -1.471 RESID 48 (C): H 8.207 8.207 8.531 -0.324 RESID 49 (W): HA 4.313 4.313 5.165 -0.852 RESID 49 (W): H 8.354 8.354 8.120 0.234 RESID 50 (C): HA 4.498 4.498 5.334 -0.836 RESID 50 (C): H 8.440 8.440 8.456 -0.016 RESID 51 (I): HA 4.044 4.044 4.699 -0.655 RESID 51 (I): H 8.131 8.131 8.259 -0.128 RESID 52 (A): HA 5.350 5.350 4.713 0.637 RESID 52 (A): H 7.854 7.854 8.487 -0.633 RESID 53 (L): HA 4.611 4.611 4.970 -0.359 RESID 53 (L): H 8.998 8.998 7.733 1.265 RESID 54 (P): HA 4.239 4.239 4.314 -0.075 RESID 55 (D): HA 4.388 4.388 4.427 -0.039 RESID 55 (D): H 7.719 7.719 8.482 -0.763 RESID 56 (N): HA 3.859 3.859 4.655 -0.796 RESID 56 (N): H 8.860 8.860 7.690 1.170 RESID 57 (V): HA 3.222 3.222 3.887 -0.665 RESID 57 (V): H 6.772 6.772 8.495 -1.723 RESID 58 (P): HA 4.243 4.243 4.584 -0.341 RESID 59 (I): HA 4.128 4.128 3.696 0.432 RESID 59 (I): H 7.850 7.850 8.569 -0.719 RESID 60 (R): HA 4.045 4.045 4.066 -0.021 RESID 60 (R): H 7.544 7.544 8.309 -0.765 RESID 61 (I): HA 4.373 4.373 4.300 0.073 RESID 61 (I): H 7.725 7.725 7.758 -0.033 RESID 62 (P): HA 4.279 4.279 4.349 -0.070 RESID 63 (G): H 8.437 8.437 8.086 0.351 RESID 64 (K): HA 4.119 4.119 4.594 -0.475 RESID 64 (K): H 8.213 8.213 7.931 0.282 RESID 65 (C): HA 4.588 4.588 4.424 0.164 RESID 65 (C): H 6.968 6.968 9.118 -2.150 N HA C CA CB H RESID 3 (D): ----- -1.040 ----- ----- ----- 0.568 RESID 4 (A): ----- -1.091 ----- ----- ----- -0.680 RESID 5 (Y): ----- -0.382 ----- ----- ----- -0.018 RESID 6 (I): ----- -0.276 ----- ----- ----- 1.014 RESID 7 (A): ----- -0.317 ----- ----- ----- 0.286 RESID 8 (K): ----- -0.682 ----- ----- ----- -0.255 RESID 9 (P): ----- 0.844 ----- ----- ----- ----- RESID 10 (H): ----- -0.029 ----- ----- ----- 0.131 RESID 11 (N): ----- -0.328 ----- ----- ----- 0.905 RESID 12 (C): ----- -0.688 ----- ----- ----- -0.364 RESID 13 (V): ----- -0.539 ----- ----- ----- 0.039 RESID 14 (Y): ----- 0.836 ----- ----- ----- -0.527 RESID 15 (E): ----- 0.133 ----- ----- ----- 1.791 RESID 16 (C): ----- 0.012 ----- ----- ----- -0.421 RESID 17 (F): ----- -0.382 ----- ----- ----- 1.382 RESID 18 (D): ----- -0.143 ----- ----- ----- 0.634 RESID 19 (A): ----- -0.165 ----- ----- ----- -0.875 RESID 20 (F): ----- -0.018 ----- ----- ----- 0.015 RESID 21 (S): ----- -0.295 ----- ----- ----- 0.071 RESID 22 (S): ----- -0.010 ----- ----- ----- -0.321 RESID 23 (Y): ----- 0.498 ----- ----- ----- -0.047 RESID 24 (C): ----- 0.044 ----- ----- ----- 0.118 RESID 25 (N): ----- -0.006 ----- ----- ----- 0.282 RESID 26 (G): ----- ----- ----- ----- ----- -0.097 RESID 27 (V): ----- -0.216 ----- ----- ----- 0.124 RESID 28 (C): ----- -0.130 ----- ----- ----- 0.861 RESID 29 (T): ----- -0.084 ----- ----- ----- 0.402 RESID 30 (K): ----- -0.003 ----- ----- ----- 1.143 RESID 31 (N): ----- ----- ----- ----- ----- 1.255 RESID 32 (G): ----- ----- ----- ----- ----- 0.737 RESID 33 (A): ----- -0.749 ----- ----- ----- 1.984 RESID 34 (K): ----- 0.600 ----- ----- ----- 0.466 RESID 35 (S): ----- -0.317 ----- ----- ----- -0.449 RESID 36 (G): ----- ----- ----- ----- ----- 0.313 RESID 37 (Y): ----- 0.580 ----- ----- ----- -0.760 RESID 38 (C): ----- -0.556 ----- ----- ----- -0.246 RESID 39 (Q): ----- -0.381 ----- ----- ----- -0.886 RESID 40 (I): ----- -0.067 ----- ----- ----- -0.194 RESID 41 (L): ----- 0.064 ----- ----- ----- -0.456 RESID 42 (G): ----- ----- ----- ----- ----- -0.174 RESID 43 (T): ----- -0.576 ----- ----- ----- -0.529 RESID 44 (Y): ----- -0.709 ----- ----- ----- -0.097 RESID 45 (G): ----- ----- ----- ----- ----- -0.993 RESID 46 (N): ----- -0.696 ----- ----- ----- -0.437 RESID 47 (G): ----- ----- ----- ----- ----- -0.338 RESID 48 (C): ----- -1.471 ----- ----- ----- -0.324 RESID 49 (W): ----- -0.852 ----- ----- ----- 0.234 RESID 50 (C): ----- -0.836 ----- ----- ----- -0.016 RESID 51 (I): ----- -0.655 ----- ----- ----- -0.128 RESID 52 (A): ----- 0.637 ----- ----- ----- -0.633 RESID 53 (L): ----- -0.359 ----- ----- ----- 1.265 RESID 54 (P): ----- -0.075 ----- ----- ----- ----- RESID 55 (D): ----- -0.039 ----- ----- ----- -0.763 RESID 56 (N): ----- -0.796 ----- ----- ----- 1.170 RESID 57 (V): ----- -0.665 ----- ----- ----- -1.723 RESID 58 (P): ----- -0.341 ----- ----- ----- ----- RESID 59 (I): ----- 0.432 ----- ----- ----- -0.719 RESID 60 (R): ----- -0.021 ----- ----- ----- -0.765 RESID 61 (I): ----- 0.073 ----- ----- ----- -0.033 RESID 62 (P): ----- -0.070 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.351 RESID 64 (K): ----- -0.475 ----- ----- ----- 0.282 RESID 65 (C): ----- 0.164 ----- ----- ----- -2.150 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 56 Average Difference: 0.236 +/- 0.478 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: 0.786 ppm Count: 60 Average Difference: 0.001 +/- 0.793 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 5.259 -0.996 RESID 2 (R): H 7.202 7.202 8.158 -0.956 RESID 3 (D): HA 3.953 3.953 5.010 -1.057 RESID 3 (D): H 8.627 8.627 8.441 0.186 RESID 4 (A): HA 3.281 3.281 4.519 -1.238 RESID 4 (A): H 7.579 7.579 8.465 -0.886 RESID 5 (Y): HA 4.463 4.463 4.716 -0.253 RESID 5 (Y): H 8.192 8.192 8.025 0.167 RESID 6 (I): HA 4.421 4.421 4.278 0.143 RESID 6 (I): H 8.258 8.258 7.774 0.484 RESID 7 (A): HA 4.207 4.207 4.405 -0.198 RESID 7 (A): H 8.803 8.803 8.575 0.228 RESID 8 (K): HA 4.194 4.194 4.705 -0.511 RESID 8 (K): H 7.091 7.091 7.248 -0.157 RESID 9 (P): HA 5.213 5.213 4.065 1.148 RESID 10 (H): HA 4.682 4.682 4.716 -0.034 RESID 10 (H): H 8.570 8.570 7.999 0.571 RESID 11 (N): HA 4.682 4.682 4.890 -0.208 RESID 11 (N): H 8.853 8.853 7.973 0.880 RESID 12 (C): HA 4.081 4.081 4.539 -0.458 RESID 12 (C): H 8.139 8.139 8.203 -0.064 RESID 13 (V): HA 3.834 3.834 4.185 -0.351 RESID 13 (V): H 8.617 8.617 8.681 -0.064 RESID 14 (Y): HA 5.246 5.246 4.514 0.732 RESID 14 (Y): H 8.317 8.317 9.012 -0.695 RESID 15 (E): HA 4.369 4.369 4.242 0.127 RESID 15 (E): H 8.549 8.549 6.550 1.999 RESID 16 (C): HA 4.440 4.440 3.896 0.544 RESID 16 (C): H 8.085 8.085 8.574 -0.489 RESID 17 (F): HA 3.845 3.845 4.314 -0.469 RESID 17 (F): H 9.325 9.325 7.795 1.530 RESID 18 (D): HA 3.840 3.840 4.391 -0.550 RESID 18 (D): H 8.364 8.364 5.889 2.475 RESID 19 (A): HA 4.231 4.231 4.019 0.212 RESID 19 (A): H 7.513 7.513 8.012 -0.499 RESID 20 (F): HA 4.036 4.036 4.106 -0.070 RESID 20 (F): H 7.931 7.931 7.699 0.232 RESID 21 (S): HA 4.040 4.040 4.288 -0.248 RESID 21 (S): H 8.909 8.909 8.024 0.885 RESID 22 (S): HA 4.276 4.276 4.347 -0.071 RESID 22 (S): H 7.847 7.847 7.627 0.220 RESID 23 (Y): HA 4.637 4.637 4.150 0.487 RESID 23 (Y): H 8.486 8.486 7.837 0.649 RESID 24 (C): HA 4.116 4.116 3.996 0.120 RESID 24 (C): H 9.170 9.170 8.925 0.245 RESID 25 (N): HA 4.165 4.165 4.229 -0.064 RESID 25 (N): H 8.592 8.592 8.439 0.153 RESID 26 (G): H 8.351 8.351 8.323 0.028 RESID 27 (V): HA 3.235 3.235 3.660 -0.425 RESID 27 (V): H 7.498 7.498 7.479 0.019 RESID 28 (C): HA 3.990 3.990 4.071 -0.081 RESID 28 (C): H 8.619 8.619 7.728 0.891 RESID 29 (T): HA 3.766 3.766 3.886 -0.120 RESID 29 (T): H 8.535 8.535 8.158 0.377 RESID 30 (K): HA 4.017 4.017 4.058 -0.041 RESID 30 (K): H 8.797 8.797 7.527 1.270 RESID 31 (N): H 8.816 8.816 7.674 1.142 RESID 32 (G): H 8.646 8.646 8.250 0.396 RESID 33 (A): HA 3.441 3.441 4.221 -0.780 RESID 33 (A): H 9.410 9.410 7.422 1.988 RESID 34 (K): HA 4.660 4.660 4.025 0.635 RESID 34 (K): H 8.804 8.804 8.515 0.289 RESID 35 (S): HA 4.223 4.223 4.541 -0.318 RESID 35 (S): H 7.113 7.113 7.642 -0.529 RESID 36 (G): H 8.136 8.136 7.860 0.276 RESID 37 (Y): HA 5.083 5.083 4.844 0.239 RESID 37 (Y): H 7.340 7.340 8.316 -0.976 RESID 38 (C): HA 4.647 4.647 5.178 -0.531 RESID 38 (C): H 8.464 8.464 8.747 -0.283 RESID 39 (Q): HA 4.375 4.375 4.763 -0.389 RESID 39 (Q): H 8.444 8.444 8.329 0.115 RESID 40 (I): HA 4.354 4.354 4.342 0.012 RESID 40 (I): H 8.254 8.254 8.245 0.009 RESID 41 (L): HA 4.116 4.116 4.624 -0.508 RESID 41 (L): H 8.214 8.214 8.557 -0.343 RESID 42 (G): H 7.865 7.865 8.718 -0.853 RESID 43 (T): HA 3.640 3.640 4.075 -0.435 RESID 43 (T): H 7.410 7.410 7.560 -0.150 RESID 44 (Y): HA 3.984 3.984 4.600 -0.616 RESID 44 (Y): H 7.758 7.758 7.980 -0.222 RESID 45 (G): H 7.520 7.520 8.396 -0.876 RESID 46 (N): HA 4.441 4.441 5.146 -0.705 RESID 46 (N): H 8.103 8.103 8.544 -0.441 RESID 47 (G): H 8.565 8.565 7.789 0.776 RESID 48 (C): HA 4.067 4.067 4.899 -0.832 RESID 48 (C): H 8.207 8.207 7.783 0.424 RESID 49 (W): HA 4.313 4.313 5.087 -0.774 RESID 49 (W): H 8.354 8.354 7.281 1.073 RESID 50 (C): HA 4.498 4.498 5.021 -0.523 RESID 50 (C): H 8.440 8.440 9.122 -0.682 RESID 51 (I): HA 4.044 4.044 4.437 -0.393 RESID 51 (I): H 8.131 8.131 8.321 -0.190 RESID 52 (A): HA 5.350 5.350 4.469 0.881 RESID 52 (A): H 7.854 7.854 8.446 -0.592 RESID 53 (L): HA 4.611 4.611 5.000 -0.389 RESID 53 (L): H 8.998 8.998 7.632 1.366 RESID 54 (P): HA 4.239 4.239 4.395 -0.156 RESID 55 (D): HA 4.388 4.388 4.447 -0.059 RESID 55 (D): H 7.719 7.719 8.534 -0.815 RESID 56 (N): HA 3.859 3.859 4.919 -1.060 RESID 56 (N): H 8.860 8.860 7.867 0.993 RESID 57 (V): HA 3.222 3.222 4.415 -1.193 RESID 57 (V): H 6.772 6.772 8.586 -1.814 RESID 58 (P): HA 4.243 4.243 4.645 -0.402 RESID 59 (I): HA 4.128 4.128 4.334 -0.206 RESID 59 (I): H 7.850 7.850 8.095 -0.245 RESID 60 (R): HA 4.045 4.045 4.167 -0.122 RESID 60 (R): H 7.544 7.544 8.521 -0.977 RESID 61 (I): HA 4.373 4.373 4.547 -0.174 RESID 61 (I): H 7.725 7.725 7.423 0.302 RESID 62 (P): HA 4.279 4.279 4.330 -0.051 RESID 63 (G): H 8.437 8.437 7.967 0.470 RESID 64 (K): HA 4.119 4.119 4.740 -0.621 RESID 64 (K): H 8.213 8.213 7.873 0.340 RESID 65 (C): HA 4.588 4.588 4.745 -0.157 RESID 65 (C): H 6.968 6.968 8.612 -1.644 N HA C CA CB H RESID 3 (D): ----- -1.057 ----- ----- ----- 0.186 RESID 4 (A): ----- -1.238 ----- ----- ----- -0.886 RESID 5 (Y): ----- -0.253 ----- ----- ----- 0.167 RESID 6 (I): ----- 0.143 ----- ----- ----- 0.484 RESID 7 (A): ----- -0.198 ----- ----- ----- 0.228 RESID 8 (K): ----- -0.511 ----- ----- ----- -0.157 RESID 9 (P): ----- 1.148 ----- ----- ----- ----- RESID 10 (H): ----- -0.034 ----- ----- ----- 0.571 RESID 11 (N): ----- -0.208 ----- ----- ----- 0.880 RESID 12 (C): ----- -0.458 ----- ----- ----- -0.064 RESID 13 (V): ----- -0.351 ----- ----- ----- -0.064 RESID 14 (Y): ----- 0.732 ----- ----- ----- -0.695 RESID 15 (E): ----- 0.127 ----- ----- ----- 1.999 RESID 16 (C): ----- 0.544 ----- ----- ----- -0.489 RESID 17 (F): ----- -0.469 ----- ----- ----- 1.530 RESID 18 (D): ----- -0.550 ----- ----- ----- 2.475 RESID 19 (A): ----- 0.212 ----- ----- ----- -0.499 RESID 20 (F): ----- -0.070 ----- ----- ----- 0.232 RESID 21 (S): ----- -0.248 ----- ----- ----- 0.885 RESID 22 (S): ----- -0.071 ----- ----- ----- 0.220 RESID 23 (Y): ----- 0.487 ----- ----- ----- 0.649 RESID 24 (C): ----- 0.120 ----- ----- ----- 0.245 RESID 25 (N): ----- -0.064 ----- ----- ----- 0.153 RESID 26 (G): ----- ----- ----- ----- ----- 0.028 RESID 27 (V): ----- -0.425 ----- ----- ----- 0.019 RESID 28 (C): ----- -0.081 ----- ----- ----- 0.891 RESID 29 (T): ----- -0.120 ----- ----- ----- 0.377 RESID 30 (K): ----- -0.041 ----- ----- ----- 1.270 RESID 31 (N): ----- ----- ----- ----- ----- 1.142 RESID 32 (G): ----- ----- ----- ----- ----- 0.396 RESID 33 (A): ----- -0.780 ----- ----- ----- 1.988 RESID 34 (K): ----- 0.635 ----- ----- ----- 0.289 RESID 35 (S): ----- -0.318 ----- ----- ----- -0.529 RESID 36 (G): ----- ----- ----- ----- ----- 0.276 RESID 37 (Y): ----- 0.239 ----- ----- ----- -0.976 RESID 38 (C): ----- -0.531 ----- ----- ----- -0.283 RESID 39 (Q): ----- -0.389 ----- ----- ----- 0.115 RESID 40 (I): ----- 0.012 ----- ----- ----- 0.009 RESID 41 (L): ----- -0.508 ----- ----- ----- -0.343 RESID 42 (G): ----- ----- ----- ----- ----- -0.853 RESID 43 (T): ----- -0.435 ----- ----- ----- -0.150 RESID 44 (Y): ----- -0.616 ----- ----- ----- -0.222 RESID 45 (G): ----- ----- ----- ----- ----- -0.876 RESID 46 (N): ----- -0.705 ----- ----- ----- -0.441 RESID 47 (G): ----- ----- ----- ----- ----- 0.776 RESID 48 (C): ----- -0.832 ----- ----- ----- 0.424 RESID 49 (W): ----- -0.774 ----- ----- ----- 1.073 RESID 50 (C): ----- -0.523 ----- ----- ----- -0.682 RESID 51 (I): ----- -0.393 ----- ----- ----- -0.190 RESID 52 (A): ----- 0.881 ----- ----- ----- -0.592 RESID 53 (L): ----- -0.389 ----- ----- ----- 1.366 RESID 54 (P): ----- -0.156 ----- ----- ----- ----- RESID 55 (D): ----- -0.059 ----- ----- ----- -0.815 RESID 56 (N): ----- -1.060 ----- ----- ----- 0.993 RESID 57 (V): ----- -1.193 ----- ----- ----- -1.814 RESID 58 (P): ----- -0.402 ----- ----- ----- ----- RESID 59 (I): ----- -0.206 ----- ----- ----- -0.245 RESID 60 (R): ----- -0.122 ----- ----- ----- -0.977 RESID 61 (I): ----- -0.174 ----- ----- ----- 0.302 RESID 62 (P): ----- -0.051 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.470 RESID 64 (K): ----- -0.621 ----- ----- ----- 0.340 RESID 65 (C): ----- -0.157 ----- ----- ----- -1.644 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 56 Average Difference: 0.242 +/- 0.490 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: 0.847 ppm Count: 60 Average Difference: -0.133 +/- 0.844 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.736 -0.473 RESID 2 (R): H 7.202 7.202 8.401 -1.199 RESID 3 (D): HA 3.953 3.953 4.724 -0.771 RESID 3 (D): H 8.627 8.627 8.028 0.599 RESID 4 (A): HA 3.281 3.281 1.684 1.597 RESID 4 (A): H 7.579 7.579 8.088 -0.509 RESID 5 (Y): HA 4.463 4.463 4.758 -0.295 RESID 5 (Y): H 8.192 8.192 7.961 0.231 RESID 6 (I): HA 4.421 4.421 4.189 0.232 RESID 6 (I): H 8.258 8.258 7.213 1.045 RESID 7 (A): HA 4.207 4.207 4.600 -0.393 RESID 7 (A): H 8.803 8.803 8.645 0.158 RESID 8 (K): HA 4.194 4.194 4.806 -0.612 RESID 8 (K): H 7.091 7.091 7.417 -0.326 RESID 9 (P): HA 5.213 5.213 4.102 1.111 RESID 10 (H): HA 4.682 4.682 4.520 0.162 RESID 10 (H): H 8.570 8.570 8.479 0.091 RESID 11 (N): HA 4.682 4.682 4.960 -0.278 RESID 11 (N): H 8.853 8.853 7.866 0.987 RESID 12 (C): HA 4.081 4.081 4.706 -0.625 RESID 12 (C): H 8.139 8.139 8.676 -0.537 RESID 13 (V): HA 3.834 3.834 4.104 -0.270 RESID 13 (V): H 8.617 8.617 8.831 -0.214 RESID 14 (Y): HA 5.246 5.246 4.407 0.839 RESID 14 (Y): H 8.317 8.317 8.923 -0.606 RESID 15 (E): HA 4.369 4.369 4.313 0.056 RESID 15 (E): H 8.549 8.549 7.096 1.453 RESID 16 (C): HA 4.440 4.440 4.524 -0.084 RESID 16 (C): H 8.085 8.085 8.352 -0.267 RESID 17 (F): HA 3.845 3.845 4.643 -0.798 RESID 17 (F): H 9.325 9.325 8.377 0.948 RESID 18 (D): HA 3.840 3.840 4.167 -0.327 RESID 18 (D): H 8.364 8.364 6.811 1.553 RESID 19 (A): HA 4.231 4.231 4.183 0.048 RESID 19 (A): H 7.513 7.513 8.549 -1.036 RESID 20 (F): HA 4.036 4.036 4.170 -0.134 RESID 20 (F): H 7.931 7.931 8.163 -0.232 RESID 21 (S): HA 4.040 4.040 4.471 -0.431 RESID 21 (S): H 8.909 8.909 8.133 0.776 RESID 22 (S): HA 4.276 4.276 4.088 0.188 RESID 22 (S): H 7.847 7.847 8.588 -0.741 RESID 23 (Y): HA 4.637 4.637 4.183 0.454 RESID 23 (Y): H 8.486 8.486 8.313 0.173 RESID 24 (C): HA 4.116 4.116 4.191 -0.075 RESID 24 (C): H 9.170 9.170 8.919 0.251 RESID 25 (N): HA 4.165 4.165 4.334 -0.169 RESID 25 (N): H 8.592 8.592 8.483 0.109 RESID 26 (G): H 8.351 8.351 8.591 -0.240 RESID 27 (V): HA 3.235 3.235 3.629 -0.394 RESID 27 (V): H 7.498 7.498 7.531 -0.033 RESID 28 (C): HA 3.990 3.990 4.152 -0.162 RESID 28 (C): H 8.619 8.619 7.945 0.674 RESID 29 (T): HA 3.766 3.766 3.999 -0.233 RESID 29 (T): H 8.535 8.535 8.197 0.338 RESID 30 (K): HA 4.017 4.017 4.041 -0.024 RESID 30 (K): H 8.797 8.797 7.708 1.089 RESID 31 (N): H 8.816 8.816 7.786 1.030 RESID 32 (G): H 8.646 8.646 7.924 0.722 RESID 33 (A): HA 3.441 3.441 4.211 -0.770 RESID 33 (A): H 9.410 9.410 8.002 1.408 RESID 34 (K): HA 4.660 4.660 4.058 0.602 RESID 34 (K): H 8.804 8.804 8.162 0.642 RESID 35 (S): HA 4.223 4.223 4.609 -0.386 RESID 35 (S): H 7.113 7.113 8.321 -1.208 RESID 36 (G): H 8.136 8.136 8.148 -0.012 RESID 37 (Y): HA 5.083 5.083 4.877 0.206 RESID 37 (Y): H 7.340 7.340 7.479 -0.139 RESID 38 (C): HA 4.647 4.647 4.876 -0.229 RESID 38 (C): H 8.464 8.464 8.540 -0.076 RESID 39 (Q): HA 4.375 4.375 4.829 -0.454 RESID 39 (Q): H 8.444 8.444 8.732 -0.288 RESID 40 (I): HA 4.354 4.354 5.131 -0.777 RESID 40 (I): H 8.254 8.254 8.296 -0.042 RESID 41 (L): HA 4.116 4.116 4.314 -0.198 RESID 41 (L): H 8.214 8.214 7.996 0.218 RESID 42 (G): H 7.865 7.865 8.501 -0.636 RESID 43 (T): HA 3.640 3.640 4.016 -0.376 RESID 43 (T): H 7.410 7.410 7.319 0.091 RESID 44 (Y): HA 3.984 3.984 4.611 -0.627 RESID 44 (Y): H 7.758 7.758 8.275 -0.517 RESID 45 (G): H 7.520 7.520 8.447 -0.927 RESID 46 (N): HA 4.441 4.441 5.004 -0.563 RESID 46 (N): H 8.103 8.103 8.556 -0.453 RESID 47 (G): H 8.565 8.565 8.544 0.021 RESID 48 (C): HA 4.067 4.067 4.921 -0.854 RESID 48 (C): H 8.207 8.207 8.179 0.028 RESID 49 (W): HA 4.313 4.313 5.002 -0.689 RESID 49 (W): H 8.354 8.354 9.068 -0.714 RESID 50 (C): HA 4.498 4.498 4.640 -0.142 RESID 50 (C): H 8.440 8.440 7.842 0.598 RESID 51 (I): HA 4.044 4.044 4.343 -0.299 RESID 51 (I): H 8.131 8.131 8.626 -0.495 RESID 52 (A): HA 5.350 5.350 4.430 0.920 RESID 52 (A): H 7.854 7.854 8.452 -0.598 RESID 53 (L): HA 4.611 4.611 4.925 -0.314 RESID 53 (L): H 8.998 8.998 7.503 1.495 RESID 54 (P): HA 4.239 4.239 4.241 -0.002 RESID 55 (D): HA 4.388 4.388 4.572 -0.184 RESID 55 (D): H 7.719 7.719 8.166 -0.447 RESID 56 (N): HA 3.859 3.859 4.734 -0.875 RESID 56 (N): H 8.860 8.860 7.978 0.882 RESID 57 (V): HA 3.222 3.222 3.839 -0.617 RESID 57 (V): H 6.772 6.772 8.778 -2.006 RESID 58 (P): HA 4.243 4.243 4.375 -0.132 RESID 59 (I): HA 4.128 4.128 4.223 -0.095 RESID 59 (I): H 7.850 7.850 7.663 0.187 RESID 60 (R): HA 4.045 4.045 4.129 -0.084 RESID 60 (R): H 7.544 7.544 8.562 -1.018 RESID 61 (I): HA 4.373 4.373 4.213 0.160 RESID 61 (I): H 7.725 7.725 7.680 0.045 RESID 62 (P): HA 4.279 4.279 4.241 0.038 RESID 63 (G): H 8.437 8.437 7.884 0.553 RESID 64 (K): HA 4.119 4.119 3.938 0.181 RESID 64 (K): H 8.213 8.213 8.239 -0.026 RESID 65 (C): HA 4.588 4.588 4.087 0.501 RESID 65 (C): H 6.968 6.968 8.125 -1.157 N HA C CA CB H RESID 3 (D): ----- -0.771 ----- ----- ----- 0.599 RESID 4 (A): ----- 1.597 ----- ----- ----- -0.509 RESID 5 (Y): ----- -0.295 ----- ----- ----- 0.231 RESID 6 (I): ----- 0.232 ----- ----- ----- 1.045 RESID 7 (A): ----- -0.393 ----- ----- ----- 0.158 RESID 8 (K): ----- -0.612 ----- ----- ----- -0.326 RESID 9 (P): ----- 1.111 ----- ----- ----- ----- RESID 10 (H): ----- 0.162 ----- ----- ----- 0.091 RESID 11 (N): ----- -0.278 ----- ----- ----- 0.987 RESID 12 (C): ----- -0.625 ----- ----- ----- -0.537 RESID 13 (V): ----- -0.270 ----- ----- ----- -0.214 RESID 14 (Y): ----- 0.839 ----- ----- ----- -0.606 RESID 15 (E): ----- 0.056 ----- ----- ----- 1.453 RESID 16 (C): ----- -0.084 ----- ----- ----- -0.267 RESID 17 (F): ----- -0.798 ----- ----- ----- 0.948 RESID 18 (D): ----- -0.327 ----- ----- ----- 1.553 RESID 19 (A): ----- 0.048 ----- ----- ----- -1.036 RESID 20 (F): ----- -0.134 ----- ----- ----- -0.232 RESID 21 (S): ----- -0.431 ----- ----- ----- 0.776 RESID 22 (S): ----- 0.188 ----- ----- ----- -0.741 RESID 23 (Y): ----- 0.454 ----- ----- ----- 0.173 RESID 24 (C): ----- -0.075 ----- ----- ----- 0.251 RESID 25 (N): ----- -0.169 ----- ----- ----- 0.109 RESID 26 (G): ----- ----- ----- ----- ----- -0.240 RESID 27 (V): ----- -0.394 ----- ----- ----- -0.033 RESID 28 (C): ----- -0.162 ----- ----- ----- 0.674 RESID 29 (T): ----- -0.233 ----- ----- ----- 0.338 RESID 30 (K): ----- -0.024 ----- ----- ----- 1.089 RESID 31 (N): ----- ----- ----- ----- ----- 1.030 RESID 32 (G): ----- ----- ----- ----- ----- 0.722 RESID 33 (A): ----- -0.770 ----- ----- ----- 1.408 RESID 34 (K): ----- 0.602 ----- ----- ----- 0.642 RESID 35 (S): ----- -0.386 ----- ----- ----- -1.208 RESID 36 (G): ----- ----- ----- ----- ----- -0.012 RESID 37 (Y): ----- 0.206 ----- ----- ----- -0.139 RESID 38 (C): ----- -0.229 ----- ----- ----- -0.076 RESID 39 (Q): ----- -0.454 ----- ----- ----- -0.288 RESID 40 (I): ----- -0.777 ----- ----- ----- -0.042 RESID 41 (L): ----- -0.198 ----- ----- ----- 0.218 RESID 42 (G): ----- ----- ----- ----- ----- -0.636 RESID 43 (T): ----- -0.376 ----- ----- ----- 0.091 RESID 44 (Y): ----- -0.627 ----- ----- ----- -0.517 RESID 45 (G): ----- ----- ----- ----- ----- -0.927 RESID 46 (N): ----- -0.563 ----- ----- ----- -0.453 RESID 47 (G): ----- ----- ----- ----- ----- 0.021 RESID 48 (C): ----- -0.854 ----- ----- ----- 0.028 RESID 49 (W): ----- -0.689 ----- ----- ----- -0.714 RESID 50 (C): ----- -0.142 ----- ----- ----- 0.598 RESID 51 (I): ----- -0.299 ----- ----- ----- -0.495 RESID 52 (A): ----- 0.920 ----- ----- ----- -0.598 RESID 53 (L): ----- -0.314 ----- ----- ----- 1.495 RESID 54 (P): ----- -0.002 ----- ----- ----- ----- RESID 55 (D): ----- -0.184 ----- ----- ----- -0.447 RESID 56 (N): ----- -0.875 ----- ----- ----- 0.882 RESID 57 (V): ----- -0.617 ----- ----- ----- -2.006 RESID 58 (P): ----- -0.132 ----- ----- ----- ----- RESID 59 (I): ----- -0.095 ----- ----- ----- 0.187 RESID 60 (R): ----- -0.084 ----- ----- ----- -1.018 RESID 61 (I): ----- 0.160 ----- ----- ----- 0.045 RESID 62 (P): ----- 0.038 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.553 RESID 64 (K): ----- 0.181 ----- ----- ----- -0.026 RESID 65 (C): ----- 0.501 ----- ----- ----- -1.157 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.512 ppm Count: 56 Average Difference: 0.141 +/- 0.497 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: 0.747 ppm Count: 60 Average Difference: -0.028 +/- 0.753 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.627 -0.364 RESID 2 (R): H 7.202 7.202 8.697 -1.495 RESID 3 (D): HA 3.953 3.953 4.684 -0.731 RESID 3 (D): H 8.627 8.627 7.935 0.692 RESID 4 (A): HA 3.281 3.281 2.254 1.027 RESID 4 (A): H 7.579 7.579 8.179 -0.600 RESID 5 (Y): HA 4.463 4.463 4.864 -0.401 RESID 5 (Y): H 8.192 8.192 8.025 0.167 RESID 6 (I): HA 4.421 4.421 4.207 0.214 RESID 6 (I): H 8.258 8.258 7.256 1.002 RESID 7 (A): HA 4.207 4.207 4.429 -0.222 RESID 7 (A): H 8.803 8.803 8.424 0.379 RESID 8 (K): HA 4.194 4.194 4.874 -0.680 RESID 8 (K): H 7.091 7.091 7.226 -0.135 RESID 9 (P): HA 5.213 5.213 4.113 1.100 RESID 10 (H): HA 4.682 4.682 4.629 0.053 RESID 10 (H): H 8.570 8.570 7.977 0.593 RESID 11 (N): HA 4.682 4.682 4.863 -0.181 RESID 11 (N): H 8.853 8.853 7.956 0.897 RESID 12 (C): HA 4.081 4.081 4.555 -0.474 RESID 12 (C): H 8.139 8.139 8.304 -0.165 RESID 13 (V): HA 3.834 3.834 3.973 -0.139 RESID 13 (V): H 8.617 8.617 8.672 -0.055 RESID 14 (Y): HA 5.246 5.246 4.518 0.728 RESID 14 (Y): H 8.317 8.317 7.494 0.823 RESID 15 (E): HA 4.369 4.369 4.219 0.150 RESID 15 (E): H 8.549 8.549 8.520 0.029 RESID 16 (C): HA 4.440 4.440 4.644 -0.204 RESID 16 (C): H 8.085 8.085 8.113 -0.028 RESID 17 (F): HA 3.845 3.845 4.361 -0.516 RESID 17 (F): H 9.325 9.325 8.035 1.290 RESID 18 (D): HA 3.840 3.840 4.196 -0.356 RESID 18 (D): H 8.364 8.364 7.782 0.582 RESID 19 (A): HA 4.231 4.231 4.333 -0.102 RESID 19 (A): H 7.513 7.513 7.384 0.129 RESID 20 (F): HA 4.036 4.036 4.368 -0.332 RESID 20 (F): H 7.931 7.931 8.445 -0.514 RESID 21 (S): HA 4.040 4.040 4.671 -0.631 RESID 21 (S): H 8.909 8.909 8.044 0.865 RESID 22 (S): HA 4.276 4.276 4.435 -0.159 RESID 22 (S): H 7.847 7.847 7.957 -0.110 RESID 23 (Y): HA 4.637 4.637 4.319 0.318 RESID 23 (Y): H 8.486 8.486 8.434 0.052 RESID 24 (C): HA 4.116 4.116 4.275 -0.159 RESID 24 (C): H 9.170 9.170 9.172 -0.002 RESID 25 (N): HA 4.165 4.165 4.344 -0.179 RESID 25 (N): H 8.592 8.592 8.594 -0.002 RESID 26 (G): H 8.351 8.351 8.519 -0.168 RESID 27 (V): HA 3.235 3.235 3.681 -0.446 RESID 27 (V): H 7.498 7.498 7.565 -0.067 RESID 28 (C): HA 3.990 3.990 4.090 -0.100 RESID 28 (C): H 8.619 8.619 8.459 0.160 RESID 29 (T): HA 3.766 3.766 3.943 -0.177 RESID 29 (T): H 8.535 8.535 8.339 0.196 RESID 30 (K): HA 4.017 4.017 4.062 -0.045 RESID 30 (K): H 8.797 8.797 7.619 1.178 RESID 31 (N): H 8.816 8.816 7.519 1.297 RESID 32 (G): H 8.646 8.646 7.861 0.785 RESID 33 (A): HA 3.441 3.441 4.240 -0.799 RESID 33 (A): H 9.410 9.410 7.202 2.208 RESID 34 (K): HA 4.660 4.660 4.061 0.599 RESID 34 (K): H 8.804 8.804 8.624 0.180 RESID 35 (S): HA 4.223 4.223 4.561 -0.338 RESID 35 (S): H 7.113 7.113 7.447 -0.334 RESID 36 (G): H 8.136 8.136 8.088 0.048 RESID 37 (Y): HA 5.083 5.083 4.899 0.184 RESID 37 (Y): H 7.340 7.340 8.105 -0.765 RESID 38 (C): HA 4.647 4.647 5.136 -0.489 RESID 38 (C): H 8.464 8.464 8.974 -0.510 RESID 39 (Q): HA 4.375 4.375 4.808 -0.433 RESID 39 (Q): H 8.444 8.444 8.720 -0.276 RESID 40 (I): HA 4.354 4.354 4.307 0.047 RESID 40 (I): H 8.254 8.254 8.233 0.021 RESID 41 (L): HA 4.116 4.116 4.394 -0.278 RESID 41 (L): H 8.214 8.214 7.887 0.327 RESID 42 (G): H 7.865 7.865 8.168 -0.303 RESID 43 (T): HA 3.640 3.640 4.217 -0.577 RESID 43 (T): H 7.410 7.410 7.405 0.005 RESID 44 (Y): HA 3.984 3.984 4.256 -0.272 RESID 44 (Y): H 7.758 7.758 8.119 -0.361 RESID 45 (G): H 7.520 7.520 8.627 -1.107 RESID 46 (N): HA 4.441 4.441 5.106 -0.665 RESID 46 (N): H 8.103 8.103 8.453 -0.350 RESID 47 (G): H 8.565 8.565 8.291 0.274 RESID 48 (C): HA 4.067 4.067 5.071 -1.004 RESID 48 (C): H 8.207 8.207 8.298 -0.091 RESID 49 (W): HA 4.313 4.313 5.295 -0.982 RESID 49 (W): H 8.354 8.354 9.164 -0.810 RESID 50 (C): HA 4.498 4.498 4.912 -0.414 RESID 50 (C): H 8.440 8.440 8.050 0.390 RESID 51 (I): HA 4.044 4.044 4.551 -0.507 RESID 51 (I): H 8.131 8.131 8.867 -0.736 RESID 52 (A): HA 5.350 5.350 4.499 0.851 RESID 52 (A): H 7.854 7.854 8.561 -0.707 RESID 53 (L): HA 4.611 4.611 4.968 -0.357 RESID 53 (L): H 8.998 8.998 8.069 0.929 RESID 54 (P): HA 4.239 4.239 4.477 -0.238 RESID 55 (D): HA 4.388 4.388 4.370 0.018 RESID 55 (D): H 7.719 7.719 8.505 -0.786 RESID 56 (N): HA 3.859 3.859 4.626 -0.767 RESID 56 (N): H 8.860 8.860 7.506 1.354 RESID 57 (V): HA 3.222 3.222 3.876 -0.654 RESID 57 (V): H 6.772 6.772 8.622 -1.850 RESID 58 (P): HA 4.243 4.243 4.376 -0.133 RESID 59 (I): HA 4.128 4.128 4.276 -0.148 RESID 59 (I): H 7.850 7.850 7.849 0.001 RESID 60 (R): HA 4.045 4.045 4.445 -0.400 RESID 60 (R): H 7.544 7.544 8.599 -1.055 RESID 61 (I): HA 4.373 4.373 4.626 -0.253 RESID 61 (I): H 7.725 7.725 7.719 0.006 RESID 62 (P): HA 4.279 4.279 4.485 -0.206 RESID 63 (G): H 8.437 8.437 7.941 0.496 RESID 64 (K): HA 4.119 4.119 4.081 0.038 RESID 64 (K): H 8.213 8.213 8.368 -0.155 RESID 65 (C): HA 4.588 4.588 3.938 0.650 RESID 65 (C): H 6.968 6.968 8.566 -1.598 N HA C CA CB H RESID 3 (D): ----- -0.731 ----- ----- ----- 0.692 RESID 4 (A): ----- 1.027 ----- ----- ----- -0.600 RESID 5 (Y): ----- -0.401 ----- ----- ----- 0.167 RESID 6 (I): ----- 0.214 ----- ----- ----- 1.002 RESID 7 (A): ----- -0.222 ----- ----- ----- 0.379 RESID 8 (K): ----- -0.680 ----- ----- ----- -0.135 RESID 9 (P): ----- 1.100 ----- ----- ----- ----- RESID 10 (H): ----- 0.053 ----- ----- ----- 0.593 RESID 11 (N): ----- -0.181 ----- ----- ----- 0.897 RESID 12 (C): ----- -0.474 ----- ----- ----- -0.165 RESID 13 (V): ----- -0.139 ----- ----- ----- -0.055 RESID 14 (Y): ----- 0.728 ----- ----- ----- 0.823 RESID 15 (E): ----- 0.150 ----- ----- ----- 0.029 RESID 16 (C): ----- -0.204 ----- ----- ----- -0.028 RESID 17 (F): ----- -0.516 ----- ----- ----- 1.290 RESID 18 (D): ----- -0.356 ----- ----- ----- 0.582 RESID 19 (A): ----- -0.102 ----- ----- ----- 0.129 RESID 20 (F): ----- -0.332 ----- ----- ----- -0.514 RESID 21 (S): ----- -0.631 ----- ----- ----- 0.865 RESID 22 (S): ----- -0.159 ----- ----- ----- -0.110 RESID 23 (Y): ----- 0.318 ----- ----- ----- 0.052 RESID 24 (C): ----- -0.159 ----- ----- ----- -0.002 RESID 25 (N): ----- -0.179 ----- ----- ----- -0.002 RESID 26 (G): ----- ----- ----- ----- ----- -0.168 RESID 27 (V): ----- -0.446 ----- ----- ----- -0.067 RESID 28 (C): ----- -0.100 ----- ----- ----- 0.160 RESID 29 (T): ----- -0.177 ----- ----- ----- 0.196 RESID 30 (K): ----- -0.045 ----- ----- ----- 1.178 RESID 31 (N): ----- ----- ----- ----- ----- 1.297 RESID 32 (G): ----- ----- ----- ----- ----- 0.785 RESID 33 (A): ----- -0.799 ----- ----- ----- 2.208 RESID 34 (K): ----- 0.599 ----- ----- ----- 0.180 RESID 35 (S): ----- -0.338 ----- ----- ----- -0.334 RESID 36 (G): ----- ----- ----- ----- ----- 0.048 RESID 37 (Y): ----- 0.184 ----- ----- ----- -0.765 RESID 38 (C): ----- -0.489 ----- ----- ----- -0.510 RESID 39 (Q): ----- -0.433 ----- ----- ----- -0.276 RESID 40 (I): ----- 0.047 ----- ----- ----- 0.021 RESID 41 (L): ----- -0.278 ----- ----- ----- 0.327 RESID 42 (G): ----- ----- ----- ----- ----- -0.303 RESID 43 (T): ----- -0.577 ----- ----- ----- 0.005 RESID 44 (Y): ----- -0.272 ----- ----- ----- -0.361 RESID 45 (G): ----- ----- ----- ----- ----- -1.107 RESID 46 (N): ----- -0.665 ----- ----- ----- -0.350 RESID 47 (G): ----- ----- ----- ----- ----- 0.274 RESID 48 (C): ----- -1.004 ----- ----- ----- -0.091 RESID 49 (W): ----- -0.982 ----- ----- ----- -0.810 RESID 50 (C): ----- -0.414 ----- ----- ----- 0.390 RESID 51 (I): ----- -0.507 ----- ----- ----- -0.736 RESID 52 (A): ----- 0.851 ----- ----- ----- -0.707 RESID 53 (L): ----- -0.357 ----- ----- ----- 0.929 RESID 54 (P): ----- -0.238 ----- ----- ----- ----- RESID 55 (D): ----- 0.018 ----- ----- ----- -0.786 RESID 56 (N): ----- -0.767 ----- ----- ----- 1.354 RESID 57 (V): ----- -0.654 ----- ----- ----- -1.850 RESID 58 (P): ----- -0.133 ----- ----- ----- ----- RESID 59 (I): ----- -0.148 ----- ----- ----- 0.001 RESID 60 (R): ----- -0.400 ----- ----- ----- -1.055 RESID 61 (I): ----- -0.253 ----- ----- ----- 0.006 RESID 62 (P): ----- -0.206 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.496 RESID 64 (K): ----- 0.038 ----- ----- ----- -0.155 RESID 65 (C): ----- 0.650 ----- ----- ----- -1.598 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.490 ppm Count: 56 Average Difference: 0.188 +/- 0.456 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: 0.744 ppm Count: 60 Average Difference: -0.037 +/- 0.749 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.706 -0.443 RESID 2 (R): H 7.202 7.202 8.037 -0.835 RESID 3 (D): HA 3.953 3.953 5.012 -1.059 RESID 3 (D): H 8.627 8.627 8.137 0.490 RESID 4 (A): HA 3.281 3.281 4.474 -1.193 RESID 4 (A): H 7.579 7.579 8.498 -0.919 RESID 5 (Y): HA 4.463 4.463 4.704 -0.241 RESID 5 (Y): H 8.192 8.192 8.094 0.098 RESID 6 (I): HA 4.421 4.421 4.290 0.131 RESID 6 (I): H 8.258 8.258 7.821 0.437 RESID 7 (A): HA 4.207 4.207 4.515 -0.308 RESID 7 (A): H 8.803 8.803 8.502 0.301 RESID 8 (K): HA 4.194 4.194 4.844 -0.650 RESID 8 (K): H 7.091 7.091 7.323 -0.232 RESID 9 (P): HA 5.213 5.213 4.353 0.860 RESID 10 (H): HA 4.682 4.682 4.613 0.069 RESID 10 (H): H 8.570 8.570 8.035 0.535 RESID 11 (N): HA 4.682 4.682 5.004 -0.322 RESID 11 (N): H 8.853 8.853 7.977 0.876 RESID 12 (C): HA 4.081 4.081 4.592 -0.511 RESID 12 (C): H 8.139 8.139 8.336 -0.197 RESID 13 (V): HA 3.834 3.834 4.182 -0.348 RESID 13 (V): H 8.617 8.617 8.720 -0.103 RESID 14 (Y): HA 5.246 5.246 4.352 0.894 RESID 14 (Y): H 8.317 8.317 8.348 -0.031 RESID 15 (E): HA 4.369 4.369 4.258 0.111 RESID 15 (E): H 8.549 8.549 6.366 2.183 RESID 16 (C): HA 4.440 4.440 4.237 0.203 RESID 16 (C): H 8.085 8.085 8.244 -0.159 RESID 17 (F): HA 3.845 3.845 4.789 -0.944 RESID 17 (F): H 9.325 9.325 8.025 1.300 RESID 18 (D): HA 3.840 3.840 4.334 -0.494 RESID 18 (D): H 8.364 8.364 8.031 0.333 RESID 19 (A): HA 4.231 4.231 3.979 0.252 RESID 19 (A): H 7.513 7.513 8.315 -0.802 RESID 20 (F): HA 4.036 4.036 4.158 -0.122 RESID 20 (F): H 7.931 7.931 7.765 0.166 RESID 21 (S): HA 4.040 4.040 4.485 -0.445 RESID 21 (S): H 8.909 8.909 8.497 0.412 RESID 22 (S): HA 4.276 4.276 4.098 0.178 RESID 22 (S): H 7.847 7.847 8.165 -0.318 RESID 23 (Y): HA 4.637 4.637 4.266 0.371 RESID 23 (Y): H 8.486 8.486 8.912 -0.426 RESID 24 (C): HA 4.116 4.116 4.109 0.007 RESID 24 (C): H 9.170 9.170 9.117 0.053 RESID 25 (N): HA 4.165 4.165 4.287 -0.122 RESID 25 (N): H 8.592 8.592 8.481 0.111 RESID 26 (G): H 8.351 8.351 8.481 -0.130 RESID 27 (V): HA 3.235 3.235 3.452 -0.217 RESID 27 (V): H 7.498 7.498 7.405 0.093 RESID 28 (C): HA 3.990 3.990 4.076 -0.086 RESID 28 (C): H 8.619 8.619 7.831 0.788 RESID 29 (T): HA 3.766 3.766 3.891 -0.125 RESID 29 (T): H 8.535 8.535 8.006 0.529 RESID 30 (K): HA 4.017 4.017 3.994 0.023 RESID 30 (K): H 8.797 8.797 7.676 1.121 RESID 31 (N): H 8.816 8.816 8.025 0.791 RESID 32 (G): H 8.646 8.646 7.876 0.770 RESID 33 (A): HA 3.441 3.441 4.209 -0.768 RESID 33 (A): H 9.410 9.410 7.495 1.915 RESID 34 (K): HA 4.660 4.660 4.031 0.629 RESID 34 (K): H 8.804 8.804 8.445 0.359 RESID 35 (S): HA 4.223 4.223 4.617 -0.394 RESID 35 (S): H 7.113 7.113 7.639 -0.526 RESID 36 (G): H 8.136 8.136 7.880 0.256 RESID 37 (Y): HA 5.083 5.083 4.844 0.239 RESID 37 (Y): H 7.340 7.340 8.880 -1.540 RESID 38 (C): HA 4.647 4.647 4.542 0.105 RESID 38 (C): H 8.464 8.464 8.745 -0.281 RESID 39 (Q): HA 4.375 4.375 4.825 -0.450 RESID 39 (Q): H 8.444 8.444 8.085 0.359 RESID 40 (I): HA 4.354 4.354 4.478 -0.124 RESID 40 (I): H 8.254 8.254 8.373 -0.119 RESID 41 (L): HA 4.116 4.116 4.371 -0.255 RESID 41 (L): H 8.214 8.214 8.998 -0.784 RESID 42 (G): H 7.865 7.865 8.068 -0.203 RESID 43 (T): HA 3.640 3.640 4.274 -0.634 RESID 43 (T): H 7.410 7.410 7.890 -0.480 RESID 44 (Y): HA 3.984 3.984 4.361 -0.377 RESID 44 (Y): H 7.758 7.758 8.054 -0.296 RESID 45 (G): H 7.520 7.520 7.877 -0.357 RESID 46 (N): HA 4.441 4.441 5.063 -0.622 RESID 46 (N): H 8.103 8.103 8.443 -0.340 RESID 47 (G): H 8.565 8.565 8.326 0.239 RESID 48 (C): HA 4.067 4.067 4.815 -0.748 RESID 48 (C): H 8.207 8.207 7.804 0.403 RESID 49 (W): HA 4.313 4.313 5.141 -0.828 RESID 49 (W): H 8.354 8.354 7.236 1.118 RESID 50 (C): HA 4.498 4.498 4.729 -0.231 RESID 50 (C): H 8.440 8.440 8.491 -0.051 RESID 51 (I): HA 4.044 4.044 4.474 -0.430 RESID 51 (I): H 8.131 8.131 8.844 -0.713 RESID 52 (A): HA 5.350 5.350 4.472 0.878 RESID 52 (A): H 7.854 7.854 8.058 -0.204 RESID 53 (L): HA 4.611 4.611 4.604 0.007 RESID 53 (L): H 8.998 8.998 8.111 0.887 RESID 54 (P): HA 4.239 4.239 4.224 0.015 RESID 55 (D): HA 4.388 4.388 4.438 -0.050 RESID 55 (D): H 7.719 7.719 8.560 -0.841 RESID 56 (N): HA 3.859 3.859 4.458 -0.599 RESID 56 (N): H 8.860 8.860 7.866 0.994 RESID 57 (V): HA 3.222 3.222 4.392 -1.170 RESID 57 (V): H 6.772 6.772 7.918 -1.146 RESID 58 (P): HA 4.243 4.243 4.685 -0.442 RESID 59 (I): HA 4.128 4.128 4.369 -0.241 RESID 59 (I): H 7.850 7.850 8.430 -0.580 RESID 60 (R): HA 4.045 4.045 4.413 -0.368 RESID 60 (R): H 7.544 7.544 8.945 -1.401 RESID 61 (I): HA 4.373 4.373 4.619 -0.246 RESID 61 (I): H 7.725 7.725 7.479 0.246 RESID 62 (P): HA 4.279 4.279 4.412 -0.133 RESID 63 (G): H 8.437 8.437 8.514 -0.077 RESID 64 (K): HA 4.119 4.119 3.998 0.121 RESID 64 (K): H 8.213 8.213 7.896 0.317 RESID 65 (C): HA 4.588 4.588 4.071 0.517 RESID 65 (C): H 6.968 6.968 8.165 -1.197 N HA C CA CB H RESID 3 (D): ----- -1.059 ----- ----- ----- 0.490 RESID 4 (A): ----- -1.193 ----- ----- ----- -0.919 RESID 5 (Y): ----- -0.241 ----- ----- ----- 0.098 RESID 6 (I): ----- 0.131 ----- ----- ----- 0.437 RESID 7 (A): ----- -0.308 ----- ----- ----- 0.301 RESID 8 (K): ----- -0.650 ----- ----- ----- -0.232 RESID 9 (P): ----- 0.860 ----- ----- ----- ----- RESID 10 (H): ----- 0.069 ----- ----- ----- 0.535 RESID 11 (N): ----- -0.322 ----- ----- ----- 0.876 RESID 12 (C): ----- -0.511 ----- ----- ----- -0.197 RESID 13 (V): ----- -0.348 ----- ----- ----- -0.103 RESID 14 (Y): ----- 0.894 ----- ----- ----- -0.031 RESID 15 (E): ----- 0.111 ----- ----- ----- 2.183 RESID 16 (C): ----- 0.203 ----- ----- ----- -0.159 RESID 17 (F): ----- -0.944 ----- ----- ----- 1.300 RESID 18 (D): ----- -0.494 ----- ----- ----- 0.333 RESID 19 (A): ----- 0.252 ----- ----- ----- -0.802 RESID 20 (F): ----- -0.122 ----- ----- ----- 0.166 RESID 21 (S): ----- -0.445 ----- ----- ----- 0.412 RESID 22 (S): ----- 0.178 ----- ----- ----- -0.318 RESID 23 (Y): ----- 0.371 ----- ----- ----- -0.426 RESID 24 (C): ----- 0.007 ----- ----- ----- 0.053 RESID 25 (N): ----- -0.122 ----- ----- ----- 0.111 RESID 26 (G): ----- ----- ----- ----- ----- -0.130 RESID 27 (V): ----- -0.217 ----- ----- ----- 0.093 RESID 28 (C): ----- -0.086 ----- ----- ----- 0.788 RESID 29 (T): ----- -0.125 ----- ----- ----- 0.529 RESID 30 (K): ----- 0.023 ----- ----- ----- 1.121 RESID 31 (N): ----- ----- ----- ----- ----- 0.791 RESID 32 (G): ----- ----- ----- ----- ----- 0.770 RESID 33 (A): ----- -0.768 ----- ----- ----- 1.915 RESID 34 (K): ----- 0.629 ----- ----- ----- 0.359 RESID 35 (S): ----- -0.394 ----- ----- ----- -0.526 RESID 36 (G): ----- ----- ----- ----- ----- 0.256 RESID 37 (Y): ----- 0.239 ----- ----- ----- -1.540 RESID 38 (C): ----- 0.105 ----- ----- ----- -0.281 RESID 39 (Q): ----- -0.450 ----- ----- ----- 0.359 RESID 40 (I): ----- -0.124 ----- ----- ----- -0.119 RESID 41 (L): ----- -0.255 ----- ----- ----- -0.784 RESID 42 (G): ----- ----- ----- ----- ----- -0.203 RESID 43 (T): ----- -0.634 ----- ----- ----- -0.480 RESID 44 (Y): ----- -0.377 ----- ----- ----- -0.296 RESID 45 (G): ----- ----- ----- ----- ----- -0.357 RESID 46 (N): ----- -0.622 ----- ----- ----- -0.340 RESID 47 (G): ----- ----- ----- ----- ----- 0.239 RESID 48 (C): ----- -0.748 ----- ----- ----- 0.403 RESID 49 (W): ----- -0.828 ----- ----- ----- 1.118 RESID 50 (C): ----- -0.231 ----- ----- ----- -0.051 RESID 51 (I): ----- -0.430 ----- ----- ----- -0.713 RESID 52 (A): ----- 0.878 ----- ----- ----- -0.204 RESID 53 (L): ----- 0.007 ----- ----- ----- 0.887 RESID 54 (P): ----- 0.015 ----- ----- ----- ----- RESID 55 (D): ----- -0.050 ----- ----- ----- -0.841 RESID 56 (N): ----- -0.599 ----- ----- ----- 0.994 RESID 57 (V): ----- -1.170 ----- ----- ----- -1.146 RESID 58 (P): ----- -0.442 ----- ----- ----- ----- RESID 59 (I): ----- -0.241 ----- ----- ----- -0.580 RESID 60 (R): ----- -0.368 ----- ----- ----- -1.401 RESID 61 (I): ----- -0.246 ----- ----- ----- 0.246 RESID 62 (P): ----- -0.133 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- -0.077 RESID 64 (K): ----- 0.121 ----- ----- ----- 0.317 RESID 65 (C): ----- 0.517 ----- ----- ----- -1.197 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 56 Average Difference: 0.199 +/- 0.468 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: 0.731 ppm Count: 60 Average Difference: -0.053 +/- 0.735 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.715 -0.452 RESID 2 (R): H 7.202 7.202 7.590 -0.388 RESID 3 (D): HA 3.953 3.953 4.704 -0.751 RESID 3 (D): H 8.627 8.627 7.960 0.667 RESID 4 (A): HA 3.281 3.281 1.506 1.775 RESID 4 (A): H 7.579 7.579 8.058 -0.479 RESID 5 (Y): HA 4.463 4.463 4.713 -0.250 RESID 5 (Y): H 8.192 8.192 7.901 0.291 RESID 6 (I): HA 4.421 4.421 4.094 0.327 RESID 6 (I): H 8.258 8.258 7.567 0.691 RESID 7 (A): HA 4.207 4.207 4.455 -0.248 RESID 7 (A): H 8.803 8.803 8.400 0.403 RESID 8 (K): HA 4.194 4.194 4.820 -0.626 RESID 8 (K): H 7.091 7.091 7.849 -0.758 RESID 9 (P): HA 5.213 5.213 4.104 1.109 RESID 10 (H): HA 4.682 4.682 4.656 0.026 RESID 10 (H): H 8.570 8.570 7.930 0.640 RESID 11 (N): HA 4.682 4.682 4.965 -0.283 RESID 11 (N): H 8.853 8.853 7.827 1.026 RESID 12 (C): HA 4.081 4.081 4.721 -0.640 RESID 12 (C): H 8.139 8.139 8.535 -0.396 RESID 13 (V): HA 3.834 3.834 4.340 -0.506 RESID 13 (V): H 8.617 8.617 8.534 0.083 RESID 14 (Y): HA 5.246 5.246 4.414 0.832 RESID 14 (Y): H 8.317 8.317 8.793 -0.476 RESID 15 (E): HA 4.369 4.369 4.158 0.211 RESID 15 (E): H 8.549 8.549 6.659 1.890 RESID 16 (C): HA 4.440 4.440 4.595 -0.155 RESID 16 (C): H 8.085 8.085 8.220 -0.135 RESID 17 (F): HA 3.845 3.845 4.523 -0.678 RESID 17 (F): H 9.325 9.325 8.216 1.109 RESID 18 (D): HA 3.840 3.840 4.243 -0.403 RESID 18 (D): H 8.364 8.364 7.657 0.707 RESID 19 (A): HA 4.231 4.231 4.587 -0.356 RESID 19 (A): H 7.513 7.513 7.760 -0.247 RESID 20 (F): HA 4.036 4.036 4.240 -0.204 RESID 20 (F): H 7.931 7.931 8.599 -0.668 RESID 21 (S): HA 4.040 4.040 4.596 -0.556 RESID 21 (S): H 8.909 8.909 7.908 1.001 RESID 22 (S): HA 4.276 4.276 4.533 -0.257 RESID 22 (S): H 7.847 7.847 8.128 -0.281 RESID 23 (Y): HA 4.637 4.637 4.331 0.306 RESID 23 (Y): H 8.486 8.486 8.428 0.058 RESID 24 (C): HA 4.116 4.116 4.212 -0.096 RESID 24 (C): H 9.170 9.170 9.160 0.010 RESID 25 (N): HA 4.165 4.165 4.340 -0.175 RESID 25 (N): H 8.592 8.592 8.568 0.024 RESID 26 (G): H 8.351 8.351 8.485 -0.134 RESID 27 (V): HA 3.235 3.235 3.495 -0.260 RESID 27 (V): H 7.498 7.498 7.408 0.090 RESID 28 (C): HA 3.990 3.990 4.177 -0.187 RESID 28 (C): H 8.619 8.619 7.864 0.755 RESID 29 (T): HA 3.766 3.766 3.902 -0.136 RESID 29 (T): H 8.535 8.535 8.300 0.235 RESID 30 (K): HA 4.017 4.017 4.015 0.002 RESID 30 (K): H 8.797 8.797 7.573 1.224 RESID 31 (N): H 8.816 8.816 7.680 1.136 RESID 32 (G): H 8.646 8.646 8.043 0.603 RESID 33 (A): HA 3.441 3.441 4.307 -0.866 RESID 33 (A): H 9.410 9.410 7.360 2.050 RESID 34 (K): HA 4.660 4.660 4.016 0.644 RESID 34 (K): H 8.804 8.804 8.190 0.614 RESID 35 (S): HA 4.223 4.223 4.556 -0.333 RESID 35 (S): H 7.113 7.113 7.487 -0.374 RESID 36 (G): H 8.136 8.136 8.025 0.111 RESID 37 (Y): HA 5.083 5.083 4.803 0.280 RESID 37 (Y): H 7.340 7.340 8.203 -0.863 RESID 38 (C): HA 4.647 4.647 5.059 -0.412 RESID 38 (C): H 8.464 8.464 9.140 -0.676 RESID 39 (Q): HA 4.375 4.375 4.805 -0.430 RESID 39 (Q): H 8.444 8.444 8.778 -0.334 RESID 40 (I): HA 4.354 4.354 4.569 -0.215 RESID 40 (I): H 8.254 8.254 8.247 0.007 RESID 41 (L): HA 4.116 4.116 4.499 -0.383 RESID 41 (L): H 8.214 8.214 8.256 -0.042 RESID 42 (G): H 7.865 7.865 8.426 -0.561 RESID 43 (T): HA 3.640 3.640 4.341 -0.701 RESID 43 (T): H 7.410 7.410 7.319 0.091 RESID 44 (Y): HA 3.984 3.984 4.334 -0.350 RESID 44 (Y): H 7.758 7.758 8.497 -0.739 RESID 45 (G): H 7.520 7.520 7.092 0.428 RESID 46 (N): HA 4.441 4.441 4.992 -0.551 RESID 46 (N): H 8.103 8.103 8.188 -0.085 RESID 47 (G): H 8.565 8.565 8.242 0.323 RESID 48 (C): HA 4.067 4.067 4.913 -0.846 RESID 48 (C): H 8.207 8.207 8.165 0.042 RESID 49 (W): HA 4.313 4.313 5.057 -0.744 RESID 49 (W): H 8.354 8.354 9.052 -0.698 RESID 50 (C): HA 4.498 4.498 4.881 -0.383 RESID 50 (C): H 8.440 8.440 8.021 0.419 RESID 51 (I): HA 4.044 4.044 4.383 -0.339 RESID 51 (I): H 8.131 8.131 8.972 -0.841 RESID 52 (A): HA 5.350 5.350 4.626 0.724 RESID 52 (A): H 7.854 7.854 8.445 -0.591 RESID 53 (L): HA 4.611 4.611 4.971 -0.360 RESID 53 (L): H 8.998 8.998 8.365 0.633 RESID 54 (P): HA 4.239 4.239 4.363 -0.124 RESID 55 (D): HA 4.388 4.388 4.592 -0.204 RESID 55 (D): H 7.719 7.719 8.075 -0.356 RESID 56 (N): HA 3.859 3.859 4.673 -0.815 RESID 56 (N): H 8.860 8.860 8.261 0.599 RESID 57 (V): HA 3.222 3.222 4.404 -1.182 RESID 57 (V): H 6.772 6.772 7.854 -1.082 RESID 58 (P): HA 4.243 4.243 4.368 -0.125 RESID 59 (I): HA 4.128 4.128 4.312 -0.184 RESID 59 (I): H 7.850 7.850 7.979 -0.129 RESID 60 (R): HA 4.045 4.045 4.436 -0.391 RESID 60 (R): H 7.544 7.544 8.540 -0.996 RESID 61 (I): HA 4.373 4.373 4.651 -0.278 RESID 61 (I): H 7.725 7.725 7.489 0.236 RESID 62 (P): HA 4.279 4.279 4.460 -0.181 RESID 63 (G): H 8.437 8.437 7.517 0.920 RESID 64 (K): HA 4.119 4.119 4.436 -0.317 RESID 64 (K): H 8.213 8.213 7.921 0.292 RESID 65 (C): HA 4.588 4.588 4.848 -0.260 RESID 65 (C): H 6.968 6.968 8.754 -1.786 N HA C CA CB H RESID 3 (D): ----- -0.751 ----- ----- ----- 0.667 RESID 4 (A): ----- 1.775 ----- ----- ----- -0.479 RESID 5 (Y): ----- -0.250 ----- ----- ----- 0.291 RESID 6 (I): ----- 0.327 ----- ----- ----- 0.691 RESID 7 (A): ----- -0.248 ----- ----- ----- 0.403 RESID 8 (K): ----- -0.626 ----- ----- ----- -0.758 RESID 9 (P): ----- 1.109 ----- ----- ----- ----- RESID 10 (H): ----- 0.026 ----- ----- ----- 0.640 RESID 11 (N): ----- -0.283 ----- ----- ----- 1.026 RESID 12 (C): ----- -0.640 ----- ----- ----- -0.396 RESID 13 (V): ----- -0.506 ----- ----- ----- 0.083 RESID 14 (Y): ----- 0.832 ----- ----- ----- -0.476 RESID 15 (E): ----- 0.211 ----- ----- ----- 1.890 RESID 16 (C): ----- -0.155 ----- ----- ----- -0.135 RESID 17 (F): ----- -0.678 ----- ----- ----- 1.109 RESID 18 (D): ----- -0.403 ----- ----- ----- 0.707 RESID 19 (A): ----- -0.356 ----- ----- ----- -0.247 RESID 20 (F): ----- -0.204 ----- ----- ----- -0.668 RESID 21 (S): ----- -0.556 ----- ----- ----- 1.001 RESID 22 (S): ----- -0.257 ----- ----- ----- -0.281 RESID 23 (Y): ----- 0.306 ----- ----- ----- 0.058 RESID 24 (C): ----- -0.096 ----- ----- ----- 0.010 RESID 25 (N): ----- -0.175 ----- ----- ----- 0.024 RESID 26 (G): ----- ----- ----- ----- ----- -0.134 RESID 27 (V): ----- -0.260 ----- ----- ----- 0.090 RESID 28 (C): ----- -0.187 ----- ----- ----- 0.755 RESID 29 (T): ----- -0.136 ----- ----- ----- 0.235 RESID 30 (K): ----- 0.002 ----- ----- ----- 1.224 RESID 31 (N): ----- ----- ----- ----- ----- 1.136 RESID 32 (G): ----- ----- ----- ----- ----- 0.603 RESID 33 (A): ----- -0.866 ----- ----- ----- 2.050 RESID 34 (K): ----- 0.644 ----- ----- ----- 0.614 RESID 35 (S): ----- -0.333 ----- ----- ----- -0.374 RESID 36 (G): ----- ----- ----- ----- ----- 0.111 RESID 37 (Y): ----- 0.280 ----- ----- ----- -0.863 RESID 38 (C): ----- -0.412 ----- ----- ----- -0.676 RESID 39 (Q): ----- -0.430 ----- ----- ----- -0.334 RESID 40 (I): ----- -0.215 ----- ----- ----- 0.007 RESID 41 (L): ----- -0.383 ----- ----- ----- -0.042 RESID 42 (G): ----- ----- ----- ----- ----- -0.561 RESID 43 (T): ----- -0.701 ----- ----- ----- 0.091 RESID 44 (Y): ----- -0.350 ----- ----- ----- -0.739 RESID 45 (G): ----- ----- ----- ----- ----- 0.428 RESID 46 (N): ----- -0.551 ----- ----- ----- -0.085 RESID 47 (G): ----- ----- ----- ----- ----- 0.323 RESID 48 (C): ----- -0.846 ----- ----- ----- 0.042 RESID 49 (W): ----- -0.744 ----- ----- ----- -0.698 RESID 50 (C): ----- -0.383 ----- ----- ----- 0.419 RESID 51 (I): ----- -0.339 ----- ----- ----- -0.841 RESID 52 (A): ----- 0.724 ----- ----- ----- -0.591 RESID 53 (L): ----- -0.360 ----- ----- ----- 0.633 RESID 54 (P): ----- -0.124 ----- ----- ----- ----- RESID 55 (D): ----- -0.204 ----- ----- ----- -0.356 RESID 56 (N): ----- -0.815 ----- ----- ----- 0.599 RESID 57 (V): ----- -1.182 ----- ----- ----- -1.082 RESID 58 (P): ----- -0.125 ----- ----- ----- ----- RESID 59 (I): ----- -0.184 ----- ----- ----- -0.129 RESID 60 (R): ----- -0.391 ----- ----- ----- -0.996 RESID 61 (I): ----- -0.278 ----- ----- ----- 0.236 RESID 62 (P): ----- -0.181 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.920 RESID 64 (K): ----- -0.317 ----- ----- ----- 0.292 RESID 65 (C): ----- -0.260 ----- ----- ----- -1.786 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.540 ppm Count: 56 Average Difference: 0.214 +/- 0.500 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: 0.717 ppm Count: 60 Average Difference: -0.088 +/- 0.718 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.834 -0.571 RESID 2 (R): H 7.202 7.202 8.555 -1.353 RESID 3 (D): HA 3.953 3.953 4.728 -0.775 RESID 3 (D): H 8.627 8.627 8.623 0.004 RESID 4 (A): HA 3.281 3.281 1.956 1.325 RESID 4 (A): H 7.579 7.579 8.034 -0.455 RESID 5 (Y): HA 4.463 4.463 4.676 -0.213 RESID 5 (Y): H 8.192 8.192 7.810 0.382 RESID 6 (I): HA 4.421 4.421 4.530 -0.109 RESID 6 (I): H 8.258 8.258 6.969 1.289 RESID 7 (A): HA 4.207 4.207 4.343 -0.136 RESID 7 (A): H 8.803 8.803 8.491 0.312 RESID 8 (K): HA 4.194 4.194 4.850 -0.656 RESID 8 (K): H 7.091 7.091 7.250 -0.159 RESID 9 (P): HA 5.213 5.213 4.190 1.023 RESID 10 (H): HA 4.682 4.682 4.609 0.073 RESID 10 (H): H 8.570 8.570 8.120 0.450 RESID 11 (N): HA 4.682 4.682 5.009 -0.327 RESID 11 (N): H 8.853 8.853 7.796 1.057 RESID 12 (C): HA 4.081 4.081 4.968 -0.887 RESID 12 (C): H 8.139 8.139 8.355 -0.216 RESID 13 (V): HA 3.834 3.834 4.561 -0.727 RESID 13 (V): H 8.617 8.617 8.569 0.048 RESID 14 (Y): HA 5.246 5.246 4.376 0.870 RESID 14 (Y): H 8.317 8.317 8.896 -0.579 RESID 15 (E): HA 4.369 4.369 4.205 0.164 RESID 15 (E): H 8.549 8.549 6.829 1.720 RESID 16 (C): HA 4.440 4.440 4.270 0.170 RESID 16 (C): H 8.085 8.085 8.185 -0.100 RESID 17 (F): HA 3.845 3.845 4.195 -0.350 RESID 17 (F): H 9.325 9.325 7.553 1.772 RESID 18 (D): HA 3.840 3.840 4.049 -0.209 RESID 18 (D): H 8.364 8.364 6.966 1.398 RESID 19 (A): HA 4.231 4.231 4.342 -0.111 RESID 19 (A): H 7.513 7.513 8.625 -1.112 RESID 20 (F): HA 4.036 4.036 4.118 -0.082 RESID 20 (F): H 7.931 7.931 8.408 -0.477 RESID 21 (S): HA 4.040 4.040 4.426 -0.386 RESID 21 (S): H 8.909 8.909 8.270 0.639 RESID 22 (S): HA 4.276 4.276 4.411 -0.135 RESID 22 (S): H 7.847 7.847 8.191 -0.344 RESID 23 (Y): HA 4.637 4.637 4.108 0.529 RESID 23 (Y): H 8.486 8.486 8.418 0.068 RESID 24 (C): HA 4.116 4.116 4.093 0.023 RESID 24 (C): H 9.170 9.170 9.147 0.023 RESID 25 (N): HA 4.165 4.165 4.293 -0.128 RESID 25 (N): H 8.592 8.592 8.652 -0.060 RESID 26 (G): H 8.351 8.351 8.374 -0.023 RESID 27 (V): HA 3.235 3.235 3.539 -0.304 RESID 27 (V): H 7.498 7.498 7.449 0.049 RESID 28 (C): HA 3.990 3.990 4.225 -0.235 RESID 28 (C): H 8.619 8.619 7.804 0.815 RESID 29 (T): HA 3.766 3.766 4.022 -0.256 RESID 29 (T): H 8.535 8.535 8.348 0.187 RESID 30 (K): HA 4.017 4.017 3.994 0.023 RESID 30 (K): H 8.797 8.797 7.607 1.190 RESID 31 (N): H 8.816 8.816 7.625 1.191 RESID 32 (G): H 8.646 8.646 8.229 0.417 RESID 33 (A): HA 3.441 3.441 4.273 -0.832 RESID 33 (A): H 9.410 9.410 8.059 1.351 RESID 34 (K): HA 4.660 4.660 4.110 0.550 RESID 34 (K): H 8.804 8.804 8.104 0.700 RESID 35 (S): HA 4.223 4.223 4.719 -0.496 RESID 35 (S): H 7.113 7.113 7.851 -0.738 RESID 36 (G): H 8.136 8.136 8.045 0.091 RESID 37 (Y): HA 5.083 5.083 4.863 0.220 RESID 37 (Y): H 7.340 7.340 8.123 -0.783 RESID 38 (C): HA 4.647 4.647 4.970 -0.323 RESID 38 (C): H 8.464 8.464 8.902 -0.438 RESID 39 (Q): HA 4.375 4.375 4.785 -0.410 RESID 39 (Q): H 8.444 8.444 8.649 -0.205 RESID 40 (I): HA 4.354 4.354 4.617 -0.263 RESID 40 (I): H 8.254 8.254 8.620 -0.366 RESID 41 (L): HA 4.116 4.116 4.065 0.051 RESID 41 (L): H 8.214 8.214 9.018 -0.804 RESID 42 (G): H 7.865 7.865 8.590 -0.725 RESID 43 (T): HA 3.640 3.640 4.592 -0.952 RESID 43 (T): H 7.410 7.410 7.250 0.160 RESID 44 (Y): HA 3.984 3.984 4.341 -0.357 RESID 44 (Y): H 7.758 7.758 8.582 -0.824 RESID 45 (G): H 7.520 7.520 7.120 0.400 RESID 46 (N): HA 4.441 4.441 4.904 -0.463 RESID 46 (N): H 8.103 8.103 7.701 0.402 RESID 47 (G): H 8.565 8.565 8.260 0.305 RESID 48 (C): HA 4.067 4.067 4.771 -0.704 RESID 48 (C): H 8.207 8.207 8.068 0.139 RESID 49 (W): HA 4.313 4.313 5.067 -0.754 RESID 49 (W): H 8.354 8.354 8.955 -0.601 RESID 50 (C): HA 4.498 4.498 4.852 -0.354 RESID 50 (C): H 8.440 8.440 8.200 0.240 RESID 51 (I): HA 4.044 4.044 4.384 -0.340 RESID 51 (I): H 8.131 8.131 8.971 -0.840 RESID 52 (A): HA 5.350 5.350 4.567 0.783 RESID 52 (A): H 7.854 7.854 8.572 -0.718 RESID 53 (L): HA 4.611 4.611 4.885 -0.274 RESID 53 (L): H 8.998 8.998 7.513 1.485 RESID 54 (P): HA 4.239 4.239 4.285 -0.046 RESID 55 (D): HA 4.388 4.388 4.460 -0.072 RESID 55 (D): H 7.719 7.719 8.268 -0.549 RESID 56 (N): HA 3.859 3.859 4.862 -1.003 RESID 56 (N): H 8.860 8.860 7.998 0.862 RESID 57 (V): HA 3.222 3.222 3.852 -0.630 RESID 57 (V): H 6.772 6.772 8.997 -2.225 RESID 58 (P): HA 4.243 4.243 4.304 -0.061 RESID 59 (I): HA 4.128 4.128 4.239 -0.111 RESID 59 (I): H 7.850 7.850 7.707 0.143 RESID 60 (R): HA 4.045 4.045 4.471 -0.426 RESID 60 (R): H 7.544 7.544 8.667 -1.123 RESID 61 (I): HA 4.373 4.373 4.464 -0.091 RESID 61 (I): H 7.725 7.725 7.726 -0.001 RESID 62 (P): HA 4.279 4.279 4.331 -0.052 RESID 63 (G): H 8.437 8.437 7.823 0.614 RESID 64 (K): HA 4.119 4.119 4.155 -0.036 RESID 64 (K): H 8.213 8.213 8.302 -0.089 RESID 65 (C): HA 4.588 4.588 4.738 -0.150 RESID 65 (C): H 6.968 6.968 7.878 -0.910 N HA C CA CB H RESID 3 (D): ----- -0.775 ----- ----- ----- 0.004 RESID 4 (A): ----- 1.325 ----- ----- ----- -0.455 RESID 5 (Y): ----- -0.213 ----- ----- ----- 0.382 RESID 6 (I): ----- -0.109 ----- ----- ----- 1.289 RESID 7 (A): ----- -0.136 ----- ----- ----- 0.312 RESID 8 (K): ----- -0.656 ----- ----- ----- -0.159 RESID 9 (P): ----- 1.023 ----- ----- ----- ----- RESID 10 (H): ----- 0.073 ----- ----- ----- 0.450 RESID 11 (N): ----- -0.327 ----- ----- ----- 1.057 RESID 12 (C): ----- -0.887 ----- ----- ----- -0.216 RESID 13 (V): ----- -0.727 ----- ----- ----- 0.048 RESID 14 (Y): ----- 0.870 ----- ----- ----- -0.579 RESID 15 (E): ----- 0.164 ----- ----- ----- 1.720 RESID 16 (C): ----- 0.170 ----- ----- ----- -0.100 RESID 17 (F): ----- -0.350 ----- ----- ----- 1.772 RESID 18 (D): ----- -0.209 ----- ----- ----- 1.398 RESID 19 (A): ----- -0.111 ----- ----- ----- -1.112 RESID 20 (F): ----- -0.082 ----- ----- ----- -0.477 RESID 21 (S): ----- -0.386 ----- ----- ----- 0.639 RESID 22 (S): ----- -0.135 ----- ----- ----- -0.344 RESID 23 (Y): ----- 0.529 ----- ----- ----- 0.068 RESID 24 (C): ----- 0.023 ----- ----- ----- 0.023 RESID 25 (N): ----- -0.128 ----- ----- ----- -0.060 RESID 26 (G): ----- ----- ----- ----- ----- -0.023 RESID 27 (V): ----- -0.304 ----- ----- ----- 0.049 RESID 28 (C): ----- -0.235 ----- ----- ----- 0.815 RESID 29 (T): ----- -0.256 ----- ----- ----- 0.187 RESID 30 (K): ----- 0.023 ----- ----- ----- 1.190 RESID 31 (N): ----- ----- ----- ----- ----- 1.191 RESID 32 (G): ----- ----- ----- ----- ----- 0.417 RESID 33 (A): ----- -0.832 ----- ----- ----- 1.351 RESID 34 (K): ----- 0.550 ----- ----- ----- 0.700 RESID 35 (S): ----- -0.496 ----- ----- ----- -0.738 RESID 36 (G): ----- ----- ----- ----- ----- 0.091 RESID 37 (Y): ----- 0.220 ----- ----- ----- -0.783 RESID 38 (C): ----- -0.323 ----- ----- ----- -0.438 RESID 39 (Q): ----- -0.410 ----- ----- ----- -0.205 RESID 40 (I): ----- -0.263 ----- ----- ----- -0.366 RESID 41 (L): ----- 0.051 ----- ----- ----- -0.804 RESID 42 (G): ----- ----- ----- ----- ----- -0.725 RESID 43 (T): ----- -0.952 ----- ----- ----- 0.160 RESID 44 (Y): ----- -0.357 ----- ----- ----- -0.824 RESID 45 (G): ----- ----- ----- ----- ----- 0.400 RESID 46 (N): ----- -0.463 ----- ----- ----- 0.402 RESID 47 (G): ----- ----- ----- ----- ----- 0.305 RESID 48 (C): ----- -0.704 ----- ----- ----- 0.139 RESID 49 (W): ----- -0.754 ----- ----- ----- -0.601 RESID 50 (C): ----- -0.354 ----- ----- ----- 0.240 RESID 51 (I): ----- -0.340 ----- ----- ----- -0.840 RESID 52 (A): ----- 0.783 ----- ----- ----- -0.718 RESID 53 (L): ----- -0.274 ----- ----- ----- 1.485 RESID 54 (P): ----- -0.046 ----- ----- ----- ----- RESID 55 (D): ----- -0.072 ----- ----- ----- -0.549 RESID 56 (N): ----- -1.003 ----- ----- ----- 0.862 RESID 57 (V): ----- -0.630 ----- ----- ----- -2.225 RESID 58 (P): ----- -0.061 ----- ----- ----- ----- RESID 59 (I): ----- -0.111 ----- ----- ----- 0.143 RESID 60 (R): ----- -0.426 ----- ----- ----- -1.123 RESID 61 (I): ----- -0.091 ----- ----- ----- -0.001 RESID 62 (P): ----- -0.052 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.614 RESID 64 (K): ----- -0.036 ----- ----- ----- -0.089 RESID 65 (C): ----- -0.150 ----- ----- ----- -0.910 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.497 ppm Count: 56 Average Difference: 0.178 +/- 0.468 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: 0.795 ppm Count: 60 Average Difference: -0.051 +/- 0.800 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.456 -0.193 RESID 2 (R): H 7.202 7.202 7.661 -0.459 RESID 3 (D): HA 3.953 3.953 4.752 -0.799 RESID 3 (D): H 8.627 8.627 7.968 0.659 RESID 4 (A): HA 3.281 3.281 1.816 1.465 RESID 4 (A): H 7.579 7.579 8.112 -0.533 RESID 5 (Y): HA 4.463 4.463 4.636 -0.173 RESID 5 (Y): H 8.192 8.192 7.730 0.462 RESID 6 (I): HA 4.421 4.421 4.290 0.131 RESID 6 (I): H 8.258 8.258 7.499 0.759 RESID 7 (A): HA 4.207 4.207 4.429 -0.222 RESID 7 (A): H 8.803 8.803 8.579 0.224 RESID 8 (K): HA 4.194 4.194 4.860 -0.666 RESID 8 (K): H 7.091 7.091 7.270 -0.179 RESID 9 (P): HA 5.213 5.213 4.289 0.924 RESID 10 (H): HA 4.682 4.682 4.695 -0.013 RESID 10 (H): H 8.570 8.570 8.466 0.104 RESID 11 (N): HA 4.682 4.682 4.992 -0.310 RESID 11 (N): H 8.853 8.853 7.855 0.998 RESID 12 (C): HA 4.081 4.081 4.671 -0.590 RESID 12 (C): H 8.139 8.139 8.301 -0.162 RESID 13 (V): HA 3.834 3.834 4.345 -0.511 RESID 13 (V): H 8.617 8.617 8.674 -0.057 RESID 14 (Y): HA 5.246 5.246 4.424 0.822 RESID 14 (Y): H 8.317 8.317 8.820 -0.503 RESID 15 (E): HA 4.369 4.369 4.215 0.154 RESID 15 (E): H 8.549 8.549 6.636 1.913 RESID 16 (C): HA 4.440 4.440 4.610 -0.170 RESID 16 (C): H 8.085 8.085 8.333 -0.248 RESID 17 (F): HA 3.845 3.845 4.680 -0.835 RESID 17 (F): H 9.325 9.325 8.079 1.246 RESID 18 (D): HA 3.840 3.840 4.348 -0.508 RESID 18 (D): H 8.364 8.364 8.326 0.038 RESID 19 (A): HA 4.231 4.231 3.919 0.312 RESID 19 (A): H 7.513 7.513 8.356 -0.843 RESID 20 (F): HA 4.036 4.036 4.004 0.032 RESID 20 (F): H 7.931 7.931 8.434 -0.503 RESID 21 (S): HA 4.040 4.040 4.330 -0.290 RESID 21 (S): H 8.909 8.909 7.854 1.055 RESID 22 (S): HA 4.276 4.276 4.528 -0.252 RESID 22 (S): H 7.847 7.847 7.960 -0.113 RESID 23 (Y): HA 4.637 4.637 4.200 0.437 RESID 23 (Y): H 8.486 8.486 7.881 0.605 RESID 24 (C): HA 4.116 4.116 4.168 -0.052 RESID 24 (C): H 9.170 9.170 9.070 0.100 RESID 25 (N): HA 4.165 4.165 4.298 -0.133 RESID 25 (N): H 8.592 8.592 8.420 0.172 RESID 26 (G): H 8.351 8.351 8.626 -0.275 RESID 27 (V): HA 3.235 3.235 3.670 -0.435 RESID 27 (V): H 7.498 7.498 7.477 0.021 RESID 28 (C): HA 3.990 3.990 4.173 -0.183 RESID 28 (C): H 8.619 8.619 7.847 0.772 RESID 29 (T): HA 3.766 3.766 4.149 -0.383 RESID 29 (T): H 8.535 8.535 8.193 0.342 RESID 30 (K): HA 4.017 4.017 4.018 -0.001 RESID 30 (K): H 8.797 8.797 7.797 1.000 RESID 31 (N): H 8.816 8.816 7.723 1.093 RESID 32 (G): H 8.646 8.646 8.032 0.614 RESID 33 (A): HA 3.441 3.441 4.236 -0.795 RESID 33 (A): H 9.410 9.410 8.229 1.181 RESID 34 (K): HA 4.660 4.660 4.069 0.591 RESID 34 (K): H 8.804 8.804 7.841 0.963 RESID 35 (S): HA 4.223 4.223 4.592 -0.369 RESID 35 (S): H 7.113 7.113 7.948 -0.835 RESID 36 (G): H 8.136 8.136 7.915 0.221 RESID 37 (Y): HA 5.083 5.083 4.897 0.186 RESID 37 (Y): H 7.340 7.340 8.371 -1.031 RESID 38 (C): HA 4.647 4.647 4.925 -0.278 RESID 38 (C): H 8.464 8.464 8.959 -0.495 RESID 39 (Q): HA 4.375 4.375 4.799 -0.424 RESID 39 (Q): H 8.444 8.444 8.711 -0.267 RESID 40 (I): HA 4.354 4.354 4.694 -0.340 RESID 40 (I): H 8.254 8.254 8.313 -0.059 RESID 41 (L): HA 4.116 4.116 4.315 -0.199 RESID 41 (L): H 8.214 8.214 8.760 -0.546 RESID 42 (G): H 7.865 7.865 8.571 -0.706 RESID 43 (T): HA 3.640 3.640 4.654 -1.014 RESID 43 (T): H 7.410 7.410 7.268 0.142 RESID 44 (Y): HA 3.984 3.984 4.298 -0.314 RESID 44 (Y): H 7.758 7.758 8.564 -0.806 RESID 45 (G): H 7.520 7.520 7.102 0.418 RESID 46 (N): HA 4.441 4.441 4.856 -0.415 RESID 46 (N): H 8.103 8.103 7.954 0.149 RESID 47 (G): H 8.565 8.565 8.238 0.327 RESID 48 (C): HA 4.067 4.067 4.719 -0.652 RESID 48 (C): H 8.207 8.207 8.174 0.033 RESID 49 (W): HA 4.313 4.313 5.002 -0.689 RESID 49 (W): H 8.354 8.354 9.290 -0.936 RESID 50 (C): HA 4.498 4.498 4.754 -0.256 RESID 50 (C): H 8.440 8.440 8.147 0.293 RESID 51 (I): HA 4.044 4.044 4.401 -0.357 RESID 51 (I): H 8.131 8.131 9.103 -0.972 RESID 52 (A): HA 5.350 5.350 4.075 1.275 RESID 52 (A): H 7.854 7.854 8.436 -0.582 RESID 53 (L): HA 4.611 4.611 4.901 -0.290 RESID 53 (L): H 8.998 8.998 7.650 1.348 RESID 54 (P): HA 4.239 4.239 4.236 0.003 RESID 55 (D): HA 4.388 4.388 4.428 -0.040 RESID 55 (D): H 7.719 7.719 8.071 -0.352 RESID 56 (N): HA 3.859 3.859 4.237 -0.378 RESID 56 (N): H 8.860 8.860 8.090 0.770 RESID 57 (V): HA 3.222 3.222 4.542 -1.320 RESID 57 (V): H 6.772 6.772 7.893 -1.121 RESID 58 (P): HA 4.243 4.243 4.606 -0.363 RESID 59 (I): HA 4.128 4.128 4.333 -0.205 RESID 59 (I): H 7.850 7.850 7.836 0.014 RESID 60 (R): HA 4.045 4.045 4.415 -0.370 RESID 60 (R): H 7.544 7.544 8.609 -1.065 RESID 61 (I): HA 4.373 4.373 4.411 -0.038 RESID 61 (I): H 7.725 7.725 7.696 0.029 RESID 62 (P): HA 4.279 4.279 4.281 -0.002 RESID 63 (G): H 8.437 8.437 7.897 0.540 RESID 64 (K): HA 4.119 4.119 4.116 0.003 RESID 64 (K): H 8.213 8.213 8.185 0.028 RESID 65 (C): HA 4.588 4.588 4.212 0.376 RESID 65 (C): H 6.968 6.968 8.087 -1.119 N HA C CA CB H RESID 3 (D): ----- -0.799 ----- ----- ----- 0.659 RESID 4 (A): ----- 1.465 ----- ----- ----- -0.533 RESID 5 (Y): ----- -0.173 ----- ----- ----- 0.462 RESID 6 (I): ----- 0.131 ----- ----- ----- 0.759 RESID 7 (A): ----- -0.222 ----- ----- ----- 0.224 RESID 8 (K): ----- -0.666 ----- ----- ----- -0.179 RESID 9 (P): ----- 0.924 ----- ----- ----- ----- RESID 10 (H): ----- -0.013 ----- ----- ----- 0.104 RESID 11 (N): ----- -0.310 ----- ----- ----- 0.998 RESID 12 (C): ----- -0.590 ----- ----- ----- -0.162 RESID 13 (V): ----- -0.511 ----- ----- ----- -0.057 RESID 14 (Y): ----- 0.822 ----- ----- ----- -0.503 RESID 15 (E): ----- 0.154 ----- ----- ----- 1.913 RESID 16 (C): ----- -0.170 ----- ----- ----- -0.248 RESID 17 (F): ----- -0.835 ----- ----- ----- 1.246 RESID 18 (D): ----- -0.508 ----- ----- ----- 0.038 RESID 19 (A): ----- 0.312 ----- ----- ----- -0.843 RESID 20 (F): ----- 0.032 ----- ----- ----- -0.503 RESID 21 (S): ----- -0.290 ----- ----- ----- 1.055 RESID 22 (S): ----- -0.252 ----- ----- ----- -0.113 RESID 23 (Y): ----- 0.437 ----- ----- ----- 0.605 RESID 24 (C): ----- -0.052 ----- ----- ----- 0.100 RESID 25 (N): ----- -0.133 ----- ----- ----- 0.172 RESID 26 (G): ----- ----- ----- ----- ----- -0.275 RESID 27 (V): ----- -0.435 ----- ----- ----- 0.021 RESID 28 (C): ----- -0.183 ----- ----- ----- 0.772 RESID 29 (T): ----- -0.383 ----- ----- ----- 0.342 RESID 30 (K): ----- -0.001 ----- ----- ----- 1.000 RESID 31 (N): ----- ----- ----- ----- ----- 1.093 RESID 32 (G): ----- ----- ----- ----- ----- 0.614 RESID 33 (A): ----- -0.795 ----- ----- ----- 1.181 RESID 34 (K): ----- 0.591 ----- ----- ----- 0.963 RESID 35 (S): ----- -0.369 ----- ----- ----- -0.835 RESID 36 (G): ----- ----- ----- ----- ----- 0.221 RESID 37 (Y): ----- 0.186 ----- ----- ----- -1.031 RESID 38 (C): ----- -0.278 ----- ----- ----- -0.495 RESID 39 (Q): ----- -0.424 ----- ----- ----- -0.267 RESID 40 (I): ----- -0.340 ----- ----- ----- -0.059 RESID 41 (L): ----- -0.199 ----- ----- ----- -0.546 RESID 42 (G): ----- ----- ----- ----- ----- -0.706 RESID 43 (T): ----- -1.014 ----- ----- ----- 0.142 RESID 44 (Y): ----- -0.314 ----- ----- ----- -0.806 RESID 45 (G): ----- ----- ----- ----- ----- 0.418 RESID 46 (N): ----- -0.415 ----- ----- ----- 0.149 RESID 47 (G): ----- ----- ----- ----- ----- 0.327 RESID 48 (C): ----- -0.652 ----- ----- ----- 0.033 RESID 49 (W): ----- -0.689 ----- ----- ----- -0.936 RESID 50 (C): ----- -0.256 ----- ----- ----- 0.293 RESID 51 (I): ----- -0.357 ----- ----- ----- -0.972 RESID 52 (A): ----- 1.275 ----- ----- ----- -0.582 RESID 53 (L): ----- -0.290 ----- ----- ----- 1.348 RESID 54 (P): ----- 0.003 ----- ----- ----- ----- RESID 55 (D): ----- -0.040 ----- ----- ----- -0.352 RESID 56 (N): ----- -0.378 ----- ----- ----- 0.770 RESID 57 (V): ----- -1.320 ----- ----- ----- -1.121 RESID 58 (P): ----- -0.363 ----- ----- ----- ----- RESID 59 (I): ----- -0.205 ----- ----- ----- 0.014 RESID 60 (R): ----- -0.370 ----- ----- ----- -1.065 RESID 61 (I): ----- -0.038 ----- ----- ----- 0.029 RESID 62 (P): ----- -0.002 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.540 RESID 64 (K): ----- 0.003 ----- ----- ----- 0.028 RESID 65 (C): ----- 0.376 ----- ----- ----- -1.119 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.525 ppm Count: 56 Average Difference: 0.163 +/- 0.504 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: 0.697 ppm Count: 60 Average Difference: -0.064 +/- 0.700 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.507 -0.244 RESID 2 (R): H 7.202 7.202 8.327 -1.125 RESID 3 (D): HA 3.953 3.953 4.768 -0.815 RESID 3 (D): H 8.627 8.627 7.879 0.748 RESID 4 (A): HA 3.281 3.281 2.436 0.845 RESID 4 (A): H 7.579 7.579 8.255 -0.676 RESID 5 (Y): HA 4.463 4.463 4.978 -0.515 RESID 5 (Y): H 8.192 8.192 8.107 0.085 RESID 6 (I): HA 4.421 4.421 4.259 0.162 RESID 6 (I): H 8.258 8.258 7.129 1.129 RESID 7 (A): HA 4.207 4.207 4.459 -0.252 RESID 7 (A): H 8.803 8.803 8.493 0.310 RESID 8 (K): HA 4.194 4.194 4.808 -0.614 RESID 8 (K): H 7.091 7.091 7.303 -0.212 RESID 9 (P): HA 5.213 5.213 4.044 1.169 RESID 10 (H): HA 4.682 4.682 4.656 0.026 RESID 10 (H): H 8.570 8.570 7.896 0.674 RESID 11 (N): HA 4.682 4.682 5.005 -0.323 RESID 11 (N): H 8.853 8.853 7.960 0.893 RESID 12 (C): HA 4.081 4.081 4.693 -0.612 RESID 12 (C): H 8.139 8.139 8.627 -0.488 RESID 13 (V): HA 3.834 3.834 4.464 -0.630 RESID 13 (V): H 8.617 8.617 8.819 -0.202 RESID 14 (Y): HA 5.246 5.246 4.347 0.899 RESID 14 (Y): H 8.317 8.317 8.674 -0.357 RESID 15 (E): HA 4.369 4.369 4.115 0.254 RESID 15 (E): H 8.549 8.549 6.458 2.091 RESID 16 (C): HA 4.440 4.440 4.374 0.066 RESID 16 (C): H 8.085 8.085 8.445 -0.360 RESID 17 (F): HA 3.845 3.845 4.731 -0.886 RESID 17 (F): H 9.325 9.325 8.413 0.912 RESID 18 (D): HA 3.840 3.840 4.411 -0.571 RESID 18 (D): H 8.364 8.364 8.197 0.167 RESID 19 (A): HA 4.231 4.231 4.028 0.203 RESID 19 (A): H 7.513 7.513 8.406 -0.893 RESID 20 (F): HA 4.036 4.036 4.198 -0.162 RESID 20 (F): H 7.931 7.931 8.230 -0.299 RESID 21 (S): HA 4.040 4.040 4.516 -0.476 RESID 21 (S): H 8.909 8.909 8.293 0.616 RESID 22 (S): HA 4.276 4.276 4.077 0.199 RESID 22 (S): H 7.847 7.847 8.537 -0.690 RESID 23 (Y): HA 4.637 4.637 4.233 0.404 RESID 23 (Y): H 8.486 8.486 8.010 0.476 RESID 24 (C): HA 4.116 4.116 4.216 -0.100 RESID 24 (C): H 9.170 9.170 8.974 0.196 RESID 25 (N): HA 4.165 4.165 4.286 -0.121 RESID 25 (N): H 8.592 8.592 8.425 0.167 RESID 26 (G): H 8.351 8.351 8.716 -0.365 RESID 27 (V): HA 3.235 3.235 3.649 -0.414 RESID 27 (V): H 7.498 7.498 7.581 -0.083 RESID 28 (C): HA 3.990 3.990 4.149 -0.159 RESID 28 (C): H 8.619 8.619 7.932 0.687 RESID 29 (T): HA 3.766 3.766 4.033 -0.267 RESID 29 (T): H 8.535 8.535 8.530 0.005 RESID 30 (K): HA 4.017 4.017 3.980 0.037 RESID 30 (K): H 8.797 8.797 7.625 1.172 RESID 31 (N): H 8.816 8.816 7.548 1.268 RESID 32 (G): H 8.646 8.646 8.468 0.178 RESID 33 (A): HA 3.441 3.441 4.177 -0.736 RESID 33 (A): H 9.410 9.410 7.720 1.690 RESID 34 (K): HA 4.660 4.660 4.069 0.591 RESID 34 (K): H 8.804 8.804 8.088 0.716 RESID 35 (S): HA 4.223 4.223 4.670 -0.447 RESID 35 (S): H 7.113 7.113 7.840 -0.727 RESID 36 (G): H 8.136 8.136 7.877 0.259 RESID 37 (Y): HA 5.083 5.083 4.757 0.326 RESID 37 (Y): H 7.340 7.340 9.105 -1.765 RESID 38 (C): HA 4.647 4.647 5.131 -0.484 RESID 38 (C): H 8.464 8.464 8.932 -0.469 RESID 39 (Q): HA 4.375 4.375 4.835 -0.460 RESID 39 (Q): H 8.444 8.444 8.710 -0.266 RESID 40 (I): HA 4.354 4.354 4.401 -0.047 RESID 40 (I): H 8.254 8.254 8.290 -0.036 RESID 41 (L): HA 4.116 4.116 4.503 -0.387 RESID 41 (L): H 8.214 8.214 8.030 0.184 RESID 42 (G): H 7.865 7.865 8.716 -0.851 RESID 43 (T): HA 3.640 3.640 4.059 -0.419 RESID 43 (T): H 7.410 7.410 7.284 0.126 RESID 44 (Y): HA 3.984 3.984 4.585 -0.601 RESID 44 (Y): H 7.758 7.758 8.357 -0.599 RESID 45 (G): H 7.520 7.520 8.507 -0.987 RESID 46 (N): HA 4.441 4.441 5.104 -0.663 RESID 46 (N): H 8.103 8.103 8.532 -0.429 RESID 47 (G): H 8.565 8.565 8.617 -0.052 RESID 48 (C): HA 4.067 4.067 4.994 -0.927 RESID 48 (C): H 8.207 8.207 8.228 -0.021 RESID 49 (W): HA 4.313 4.313 5.248 -0.935 RESID 49 (W): H 8.354 8.354 9.347 -0.993 RESID 50 (C): HA 4.498 4.498 4.873 -0.375 RESID 50 (C): H 8.440 8.440 8.119 0.321 RESID 51 (I): HA 4.044 4.044 4.383 -0.339 RESID 51 (I): H 8.131 8.131 8.930 -0.799 RESID 52 (A): HA 5.350 5.350 4.379 0.971 RESID 52 (A): H 7.854 7.854 8.493 -0.639 RESID 53 (L): HA 4.611 4.611 4.810 -0.199 RESID 53 (L): H 8.998 8.998 7.534 1.464 RESID 54 (P): HA 4.239 4.239 4.215 0.024 RESID 55 (D): HA 4.388 4.388 4.470 -0.082 RESID 55 (D): H 7.719 7.719 8.423 -0.704 RESID 56 (N): HA 3.859 3.859 4.773 -0.914 RESID 56 (N): H 8.860 8.860 8.656 0.204 RESID 57 (V): HA 3.222 3.222 4.455 -1.233 RESID 57 (V): H 6.772 6.772 8.155 -1.383 RESID 58 (P): HA 4.243 4.243 4.434 -0.191 RESID 59 (I): HA 4.128 4.128 4.463 -0.335 RESID 59 (I): H 7.850 7.850 7.808 0.042 RESID 60 (R): HA 4.045 4.045 4.138 -0.093 RESID 60 (R): H 7.544 7.544 8.622 -1.078 RESID 61 (I): HA 4.373 4.373 4.126 0.247 RESID 61 (I): H 7.725 7.725 7.731 -0.006 RESID 62 (P): HA 4.279 4.279 4.363 -0.084 RESID 63 (G): H 8.437 8.437 8.390 0.047 RESID 64 (K): HA 4.119 4.119 4.225 -0.106 RESID 64 (K): H 8.213 8.213 8.325 -0.112 RESID 65 (C): HA 4.588 4.588 4.204 0.384 RESID 65 (C): H 6.968 6.968 8.515 -1.547 N HA C CA CB H RESID 3 (D): ----- -0.815 ----- ----- ----- 0.748 RESID 4 (A): ----- 0.845 ----- ----- ----- -0.676 RESID 5 (Y): ----- -0.515 ----- ----- ----- 0.085 RESID 6 (I): ----- 0.162 ----- ----- ----- 1.129 RESID 7 (A): ----- -0.252 ----- ----- ----- 0.310 RESID 8 (K): ----- -0.614 ----- ----- ----- -0.212 RESID 9 (P): ----- 1.169 ----- ----- ----- ----- RESID 10 (H): ----- 0.026 ----- ----- ----- 0.674 RESID 11 (N): ----- -0.323 ----- ----- ----- 0.893 RESID 12 (C): ----- -0.612 ----- ----- ----- -0.488 RESID 13 (V): ----- -0.630 ----- ----- ----- -0.202 RESID 14 (Y): ----- 0.899 ----- ----- ----- -0.357 RESID 15 (E): ----- 0.254 ----- ----- ----- 2.091 RESID 16 (C): ----- 0.066 ----- ----- ----- -0.360 RESID 17 (F): ----- -0.886 ----- ----- ----- 0.912 RESID 18 (D): ----- -0.571 ----- ----- ----- 0.167 RESID 19 (A): ----- 0.203 ----- ----- ----- -0.893 RESID 20 (F): ----- -0.162 ----- ----- ----- -0.299 RESID 21 (S): ----- -0.476 ----- ----- ----- 0.616 RESID 22 (S): ----- 0.199 ----- ----- ----- -0.690 RESID 23 (Y): ----- 0.404 ----- ----- ----- 0.476 RESID 24 (C): ----- -0.100 ----- ----- ----- 0.196 RESID 25 (N): ----- -0.121 ----- ----- ----- 0.167 RESID 26 (G): ----- ----- ----- ----- ----- -0.365 RESID 27 (V): ----- -0.414 ----- ----- ----- -0.083 RESID 28 (C): ----- -0.159 ----- ----- ----- 0.687 RESID 29 (T): ----- -0.267 ----- ----- ----- 0.005 RESID 30 (K): ----- 0.037 ----- ----- ----- 1.172 RESID 31 (N): ----- ----- ----- ----- ----- 1.268 RESID 32 (G): ----- ----- ----- ----- ----- 0.178 RESID 33 (A): ----- -0.736 ----- ----- ----- 1.690 RESID 34 (K): ----- 0.591 ----- ----- ----- 0.716 RESID 35 (S): ----- -0.447 ----- ----- ----- -0.727 RESID 36 (G): ----- ----- ----- ----- ----- 0.259 RESID 37 (Y): ----- 0.326 ----- ----- ----- -1.765 RESID 38 (C): ----- -0.484 ----- ----- ----- -0.469 RESID 39 (Q): ----- -0.460 ----- ----- ----- -0.266 RESID 40 (I): ----- -0.047 ----- ----- ----- -0.036 RESID 41 (L): ----- -0.387 ----- ----- ----- 0.184 RESID 42 (G): ----- ----- ----- ----- ----- -0.851 RESID 43 (T): ----- -0.419 ----- ----- ----- 0.126 RESID 44 (Y): ----- -0.601 ----- ----- ----- -0.599 RESID 45 (G): ----- ----- ----- ----- ----- -0.987 RESID 46 (N): ----- -0.663 ----- ----- ----- -0.429 RESID 47 (G): ----- ----- ----- ----- ----- -0.052 RESID 48 (C): ----- -0.927 ----- ----- ----- -0.021 RESID 49 (W): ----- -0.935 ----- ----- ----- -0.993 RESID 50 (C): ----- -0.375 ----- ----- ----- 0.321 RESID 51 (I): ----- -0.339 ----- ----- ----- -0.799 RESID 52 (A): ----- 0.971 ----- ----- ----- -0.639 RESID 53 (L): ----- -0.199 ----- ----- ----- 1.464 RESID 54 (P): ----- 0.024 ----- ----- ----- ----- RESID 55 (D): ----- -0.082 ----- ----- ----- -0.704 RESID 56 (N): ----- -0.914 ----- ----- ----- 0.204 RESID 57 (V): ----- -1.233 ----- ----- ----- -1.383 RESID 58 (P): ----- -0.191 ----- ----- ----- ----- RESID 59 (I): ----- -0.335 ----- ----- ----- 0.042 RESID 60 (R): ----- -0.093 ----- ----- ----- -1.078 RESID 61 (I): ----- 0.247 ----- ----- ----- -0.006 RESID 62 (P): ----- -0.084 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.047 RESID 64 (K): ----- -0.106 ----- ----- ----- -0.112 RESID 65 (C): ----- 0.384 ----- ----- ----- -1.547 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.529 ppm Count: 56 Average Difference: 0.186 +/- 0.500 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: 0.778 ppm Count: 60 Average Difference: 0.040 +/- 0.784 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.540 -0.277 RESID 2 (R): H 7.202 7.202 7.542 -0.340 RESID 3 (D): HA 3.953 3.953 4.987 -1.034 RESID 3 (D): H 8.627 8.627 8.314 0.313 RESID 4 (A): HA 3.281 3.281 4.485 -1.204 RESID 4 (A): H 7.579 7.579 8.386 -0.807 RESID 5 (Y): HA 4.463 4.463 4.773 -0.310 RESID 5 (Y): H 8.192 8.192 8.105 0.087 RESID 6 (I): HA 4.421 4.421 4.643 -0.222 RESID 6 (I): H 8.258 8.258 7.192 1.066 RESID 7 (A): HA 4.207 4.207 4.528 -0.321 RESID 7 (A): H 8.803 8.803 8.650 0.153 RESID 8 (K): HA 4.194 4.194 4.824 -0.630 RESID 8 (K): H 7.091 7.091 7.345 -0.254 RESID 9 (P): HA 5.213 5.213 4.325 0.888 RESID 10 (H): HA 4.682 4.682 4.406 0.276 RESID 10 (H): H 8.570 8.570 8.279 0.291 RESID 11 (N): HA 4.682 4.682 4.973 -0.291 RESID 11 (N): H 8.853 8.853 7.974 0.879 RESID 12 (C): HA 4.081 4.081 4.723 -0.642 RESID 12 (C): H 8.139 8.139 8.440 -0.301 RESID 13 (V): HA 3.834 3.834 4.036 -0.202 RESID 13 (V): H 8.617 8.617 8.575 0.042 RESID 14 (Y): HA 5.246 5.246 4.326 0.920 RESID 14 (Y): H 8.317 8.317 8.729 -0.412 RESID 15 (E): HA 4.369 4.369 4.033 0.336 RESID 15 (E): H 8.549 8.549 6.145 2.404 RESID 16 (C): HA 4.440 4.440 4.141 0.299 RESID 16 (C): H 8.085 8.085 8.605 -0.520 RESID 17 (F): HA 3.845 3.845 4.403 -0.558 RESID 17 (F): H 9.325 9.325 8.068 1.257 RESID 18 (D): HA 3.840 3.840 4.452 -0.612 RESID 18 (D): H 8.364 8.364 6.198 2.166 RESID 19 (A): HA 4.231 4.231 3.960 0.271 RESID 19 (A): H 7.513 7.513 8.657 -1.144 RESID 20 (F): HA 4.036 4.036 4.113 -0.077 RESID 20 (F): H 7.931 7.931 8.097 -0.166 RESID 21 (S): HA 4.040 4.040 4.274 -0.234 RESID 21 (S): H 8.909 8.909 7.760 1.149 RESID 22 (S): HA 4.276 4.276 4.008 0.268 RESID 22 (S): H 7.847 7.847 8.396 -0.549 RESID 23 (Y): HA 4.637 4.637 4.241 0.396 RESID 23 (Y): H 8.486 8.486 8.013 0.473 RESID 24 (C): HA 4.116 4.116 4.154 -0.038 RESID 24 (C): H 9.170 9.170 9.104 0.066 RESID 25 (N): HA 4.165 4.165 4.301 -0.136 RESID 25 (N): H 8.592 8.592 8.430 0.162 RESID 26 (G): H 8.351 8.351 8.502 -0.151 RESID 27 (V): HA 3.235 3.235 3.534 -0.299 RESID 27 (V): H 7.498 7.498 7.501 -0.003 RESID 28 (C): HA 3.990 3.990 4.016 -0.026 RESID 28 (C): H 8.619 8.619 7.957 0.662 RESID 29 (T): HA 3.766 3.766 3.879 -0.113 RESID 29 (T): H 8.535 8.535 7.818 0.717 RESID 30 (K): HA 4.017 4.017 4.011 0.006 RESID 30 (K): H 8.797 8.797 7.660 1.137 RESID 31 (N): H 8.816 8.816 8.200 0.616 RESID 32 (G): H 8.646 8.646 8.081 0.565 RESID 33 (A): HA 3.441 3.441 4.111 -0.670 RESID 33 (A): H 9.410 9.410 7.446 1.964 RESID 34 (K): HA 4.660 4.660 4.043 0.617 RESID 34 (K): H 8.804 8.804 8.401 0.403 RESID 35 (S): HA 4.223 4.223 4.556 -0.333 RESID 35 (S): H 7.113 7.113 7.605 -0.492 RESID 36 (G): H 8.136 8.136 7.916 0.220 RESID 37 (Y): HA 5.083 5.083 4.580 0.503 RESID 37 (Y): H 7.340 7.340 8.353 -1.013 RESID 38 (C): HA 4.647 4.647 4.521 0.126 RESID 38 (C): H 8.464 8.464 8.496 -0.032 RESID 39 (Q): HA 4.375 4.375 4.720 -0.345 RESID 39 (Q): H 8.444 8.444 8.767 -0.323 RESID 40 (I): HA 4.354 4.354 4.790 -0.436 RESID 40 (I): H 8.254 8.254 8.359 -0.105 RESID 41 (L): HA 4.116 4.116 4.291 -0.175 RESID 41 (L): H 8.214 8.214 8.891 -0.677 RESID 42 (G): H 7.865 7.865 8.590 -0.725 RESID 43 (T): HA 3.640 3.640 4.636 -0.996 RESID 43 (T): H 7.410 7.410 7.264 0.146 RESID 44 (Y): HA 3.984 3.984 4.328 -0.344 RESID 44 (Y): H 7.758 7.758 8.545 -0.787 RESID 45 (G): H 7.520 7.520 6.861 0.659 RESID 46 (N): HA 4.441 4.441 4.798 -0.357 RESID 46 (N): H 8.103 8.103 8.247 -0.144 RESID 47 (G): H 8.565 8.565 8.205 0.360 RESID 48 (C): HA 4.067 4.067 5.181 -1.114 RESID 48 (C): H 8.207 8.207 8.436 -0.229 RESID 49 (W): HA 4.313 4.313 5.100 -0.787 RESID 49 (W): H 8.354 8.354 7.828 0.526 RESID 50 (C): HA 4.498 4.498 5.272 -0.774 RESID 50 (C): H 8.440 8.440 8.414 0.026 RESID 51 (I): HA 4.044 4.044 4.528 -0.484 RESID 51 (I): H 8.131 8.131 8.572 -0.441 RESID 52 (A): HA 5.350 5.350 4.464 0.886 RESID 52 (A): H 7.854 7.854 8.179 -0.325 RESID 53 (L): HA 4.611 4.611 4.938 -0.327 RESID 53 (L): H 8.998 8.998 8.104 0.894 RESID 54 (P): HA 4.239 4.239 4.322 -0.084 RESID 55 (D): HA 4.388 4.388 4.415 -0.027 RESID 55 (D): H 7.719 7.719 8.420 -0.701 RESID 56 (N): HA 3.859 3.859 4.671 -0.812 RESID 56 (N): H 8.860 8.860 7.546 1.314 RESID 57 (V): HA 3.222 3.222 3.841 -0.619 RESID 57 (V): H 6.772 6.772 8.456 -1.684 RESID 58 (P): HA 4.243 4.243 4.490 -0.247 RESID 59 (I): HA 4.128 4.128 3.726 0.402 RESID 59 (I): H 7.850 7.850 7.859 -0.009 RESID 60 (R): HA 4.045 4.045 4.117 -0.072 RESID 60 (R): H 7.544 7.544 7.945 -0.401 RESID 61 (I): HA 4.373 4.373 4.362 0.011 RESID 61 (I): H 7.725 7.725 7.792 -0.067 RESID 62 (P): HA 4.279 4.279 4.297 -0.018 RESID 63 (G): H 8.437 8.437 8.164 0.273 RESID 64 (K): HA 4.119 4.119 4.128 -0.009 RESID 64 (K): H 8.213 8.213 8.378 -0.165 RESID 65 (C): HA 4.588 4.588 4.258 0.330 RESID 65 (C): H 6.968 6.968 8.572 -1.604 N HA C CA CB H RESID 3 (D): ----- -1.034 ----- ----- ----- 0.313 RESID 4 (A): ----- -1.204 ----- ----- ----- -0.807 RESID 5 (Y): ----- -0.310 ----- ----- ----- 0.087 RESID 6 (I): ----- -0.222 ----- ----- ----- 1.066 RESID 7 (A): ----- -0.321 ----- ----- ----- 0.153 RESID 8 (K): ----- -0.630 ----- ----- ----- -0.254 RESID 9 (P): ----- 0.888 ----- ----- ----- ----- RESID 10 (H): ----- 0.276 ----- ----- ----- 0.291 RESID 11 (N): ----- -0.291 ----- ----- ----- 0.879 RESID 12 (C): ----- -0.642 ----- ----- ----- -0.301 RESID 13 (V): ----- -0.202 ----- ----- ----- 0.042 RESID 14 (Y): ----- 0.920 ----- ----- ----- -0.412 RESID 15 (E): ----- 0.336 ----- ----- ----- 2.404 RESID 16 (C): ----- 0.299 ----- ----- ----- -0.520 RESID 17 (F): ----- -0.558 ----- ----- ----- 1.257 RESID 18 (D): ----- -0.612 ----- ----- ----- 2.166 RESID 19 (A): ----- 0.271 ----- ----- ----- -1.144 RESID 20 (F): ----- -0.077 ----- ----- ----- -0.166 RESID 21 (S): ----- -0.234 ----- ----- ----- 1.149 RESID 22 (S): ----- 0.268 ----- ----- ----- -0.549 RESID 23 (Y): ----- 0.396 ----- ----- ----- 0.473 RESID 24 (C): ----- -0.038 ----- ----- ----- 0.066 RESID 25 (N): ----- -0.136 ----- ----- ----- 0.162 RESID 26 (G): ----- ----- ----- ----- ----- -0.151 RESID 27 (V): ----- -0.299 ----- ----- ----- -0.003 RESID 28 (C): ----- -0.026 ----- ----- ----- 0.662 RESID 29 (T): ----- -0.113 ----- ----- ----- 0.717 RESID 30 (K): ----- 0.006 ----- ----- ----- 1.137 RESID 31 (N): ----- ----- ----- ----- ----- 0.616 RESID 32 (G): ----- ----- ----- ----- ----- 0.565 RESID 33 (A): ----- -0.670 ----- ----- ----- 1.964 RESID 34 (K): ----- 0.617 ----- ----- ----- 0.403 RESID 35 (S): ----- -0.333 ----- ----- ----- -0.492 RESID 36 (G): ----- ----- ----- ----- ----- 0.220 RESID 37 (Y): ----- 0.503 ----- ----- ----- -1.013 RESID 38 (C): ----- 0.126 ----- ----- ----- -0.032 RESID 39 (Q): ----- -0.345 ----- ----- ----- -0.323 RESID 40 (I): ----- -0.436 ----- ----- ----- -0.105 RESID 41 (L): ----- -0.175 ----- ----- ----- -0.677 RESID 42 (G): ----- ----- ----- ----- ----- -0.725 RESID 43 (T): ----- -0.996 ----- ----- ----- 0.146 RESID 44 (Y): ----- -0.344 ----- ----- ----- -0.787 RESID 45 (G): ----- ----- ----- ----- ----- 0.659 RESID 46 (N): ----- -0.357 ----- ----- ----- -0.144 RESID 47 (G): ----- ----- ----- ----- ----- 0.360 RESID 48 (C): ----- -1.114 ----- ----- ----- -0.229 RESID 49 (W): ----- -0.787 ----- ----- ----- 0.526 RESID 50 (C): ----- -0.774 ----- ----- ----- 0.026 RESID 51 (I): ----- -0.484 ----- ----- ----- -0.441 RESID 52 (A): ----- 0.886 ----- ----- ----- -0.325 RESID 53 (L): ----- -0.327 ----- ----- ----- 0.894 RESID 54 (P): ----- -0.084 ----- ----- ----- ----- RESID 55 (D): ----- -0.027 ----- ----- ----- -0.701 RESID 56 (N): ----- -0.812 ----- ----- ----- 1.314 RESID 57 (V): ----- -0.619 ----- ----- ----- -1.684 RESID 58 (P): ----- -0.247 ----- ----- ----- ----- RESID 59 (I): ----- 0.402 ----- ----- ----- -0.009 RESID 60 (R): ----- -0.072 ----- ----- ----- -0.401 RESID 61 (I): ----- 0.011 ----- ----- ----- -0.067 RESID 62 (P): ----- -0.018 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.273 RESID 64 (K): ----- -0.009 ----- ----- ----- -0.165 RESID 65 (C): ----- 0.330 ----- ----- ----- -1.604 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.511 ppm Count: 56 Average Difference: 0.174 +/- 0.485 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: 0.803 ppm Count: 60 Average Difference: -0.107 +/- 0.803 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.729 -0.466 RESID 2 (R): H 7.202 7.202 8.385 -1.183 RESID 3 (D): HA 3.953 3.953 4.716 -0.763 RESID 3 (D): H 8.627 8.627 8.310 0.317 RESID 4 (A): HA 3.281 3.281 2.392 0.889 RESID 4 (A): H 7.579 7.579 8.171 -0.592 RESID 5 (Y): HA 4.463 4.463 4.724 -0.261 RESID 5 (Y): H 8.192 8.192 7.908 0.284 RESID 6 (I): HA 4.421 4.421 4.619 -0.198 RESID 6 (I): H 8.258 8.258 7.253 1.005 RESID 7 (A): HA 4.207 4.207 4.548 -0.341 RESID 7 (A): H 8.803 8.803 8.394 0.409 RESID 8 (K): HA 4.194 4.194 4.828 -0.634 RESID 8 (K): H 7.091 7.091 7.464 -0.373 RESID 9 (P): HA 5.213 5.213 4.420 0.793 RESID 10 (H): HA 4.682 4.682 4.696 -0.014 RESID 10 (H): H 8.570 8.570 8.318 0.252 RESID 11 (N): HA 4.682 4.682 4.963 -0.281 RESID 11 (N): H 8.853 8.853 7.988 0.865 RESID 12 (C): HA 4.081 4.081 4.785 -0.704 RESID 12 (C): H 8.139 8.139 8.235 -0.096 RESID 13 (V): HA 3.834 3.834 4.503 -0.669 RESID 13 (V): H 8.617 8.617 8.455 0.162 RESID 14 (Y): HA 5.246 5.246 4.393 0.853 RESID 14 (Y): H 8.317 8.317 8.759 -0.442 RESID 15 (E): HA 4.369 4.369 4.213 0.156 RESID 15 (E): H 8.549 8.549 6.724 1.825 RESID 16 (C): HA 4.440 4.440 4.460 -0.020 RESID 16 (C): H 8.085 8.085 8.309 -0.224 RESID 17 (F): HA 3.845 3.845 4.736 -0.891 RESID 17 (F): H 9.325 9.325 8.235 1.090 RESID 18 (D): HA 3.840 3.840 4.358 -0.518 RESID 18 (D): H 8.364 8.364 8.157 0.207 RESID 19 (A): HA 4.231 4.231 4.050 0.181 RESID 19 (A): H 7.513 7.513 8.406 -0.893 RESID 20 (F): HA 4.036 4.036 4.154 -0.118 RESID 20 (F): H 7.931 7.931 7.956 -0.025 RESID 21 (S): HA 4.040 4.040 4.465 -0.425 RESID 21 (S): H 8.909 8.909 8.148 0.761 RESID 22 (S): HA 4.276 4.276 4.015 0.261 RESID 22 (S): H 7.847 7.847 8.566 -0.719 RESID 23 (Y): HA 4.637 4.637 4.239 0.398 RESID 23 (Y): H 8.486 8.486 7.980 0.506 RESID 24 (C): HA 4.116 4.116 4.158 -0.042 RESID 24 (C): H 9.170 9.170 9.009 0.161 RESID 25 (N): HA 4.165 4.165 4.268 -0.103 RESID 25 (N): H 8.592 8.592 8.543 0.049 RESID 26 (G): H 8.351 8.351 8.476 -0.125 RESID 27 (V): HA 3.235 3.235 3.524 -0.289 RESID 27 (V): H 7.498 7.498 7.348 0.150 RESID 28 (C): HA 3.990 3.990 4.232 -0.242 RESID 28 (C): H 8.619 8.619 7.797 0.822 RESID 29 (T): HA 3.766 3.766 4.067 -0.301 RESID 29 (T): H 8.535 8.535 8.604 -0.069 RESID 30 (K): HA 4.017 4.017 3.999 0.018 RESID 30 (K): H 8.797 8.797 7.568 1.229 RESID 31 (N): H 8.816 8.816 7.655 1.161 RESID 32 (G): H 8.646 8.646 8.260 0.386 RESID 33 (A): HA 3.441 3.441 4.157 -0.716 RESID 33 (A): H 9.410 9.410 7.944 1.466 RESID 34 (K): HA 4.660 4.660 4.000 0.660 RESID 34 (K): H 8.804 8.804 8.072 0.732 RESID 35 (S): HA 4.223 4.223 4.639 -0.416 RESID 35 (S): H 7.113 7.113 7.893 -0.780 RESID 36 (G): H 8.136 8.136 8.031 0.105 RESID 37 (Y): HA 5.083 5.083 4.868 0.215 RESID 37 (Y): H 7.340 7.340 8.523 -1.183 RESID 38 (C): HA 4.647 4.647 5.242 -0.595 RESID 38 (C): H 8.464 8.464 8.972 -0.508 RESID 39 (Q): HA 4.375 4.375 4.866 -0.491 RESID 39 (Q): H 8.444 8.444 8.738 -0.293 RESID 40 (I): HA 4.354 4.354 4.441 -0.087 RESID 40 (I): H 8.254 8.254 8.179 0.075 RESID 41 (L): HA 4.116 4.116 4.332 -0.216 RESID 41 (L): H 8.214 8.214 7.977 0.237 RESID 42 (G): H 7.865 7.865 8.561 -0.696 RESID 43 (T): HA 3.640 3.640 4.077 -0.437 RESID 43 (T): H 7.410 7.410 7.521 -0.111 RESID 44 (Y): HA 3.984 3.984 4.581 -0.597 RESID 44 (Y): H 7.758 7.758 8.276 -0.518 RESID 45 (G): H 7.520 7.520 8.473 -0.953 RESID 46 (N): HA 4.441 4.441 5.036 -0.595 RESID 46 (N): H 8.103 8.103 8.551 -0.448 RESID 47 (G): H 8.565 8.565 8.081 0.484 RESID 48 (C): HA 4.067 4.067 4.885 -0.818 RESID 48 (C): H 8.207 8.207 8.372 -0.165 RESID 49 (W): HA 4.313 4.313 5.125 -0.812 RESID 49 (W): H 8.354 8.354 9.293 -0.939 RESID 50 (C): HA 4.498 4.498 4.891 -0.393 RESID 50 (C): H 8.440 8.440 8.109 0.331 RESID 51 (I): HA 4.044 4.044 4.425 -0.381 RESID 51 (I): H 8.131 8.131 8.959 -0.828 RESID 52 (A): HA 5.350 5.350 4.445 0.905 RESID 52 (A): H 7.854 7.854 8.325 -0.471 RESID 53 (L): HA 4.611 4.611 4.929 -0.318 RESID 53 (L): H 8.998 8.998 7.638 1.361 RESID 54 (P): HA 4.239 4.239 4.367 -0.128 RESID 55 (D): HA 4.388 4.388 4.209 0.179 RESID 55 (D): H 7.719 7.719 8.453 -0.734 RESID 56 (N): HA 3.859 3.859 4.302 -0.443 RESID 56 (N): H 8.860 8.860 8.605 0.255 RESID 57 (V): HA 3.222 3.222 4.422 -1.200 RESID 57 (V): H 6.772 6.772 7.921 -1.149 RESID 58 (P): HA 4.243 4.243 4.684 -0.441 RESID 59 (I): HA 4.128 4.128 3.688 0.440 RESID 59 (I): H 7.850 7.850 8.350 -0.500 RESID 60 (R): HA 4.045 4.045 4.014 0.031 RESID 60 (R): H 7.544 7.544 8.176 -0.632 RESID 61 (I): HA 4.373 4.373 4.481 -0.108 RESID 61 (I): H 7.725 7.725 7.523 0.202 RESID 62 (P): HA 4.279 4.279 4.557 -0.278 RESID 63 (G): H 8.437 8.437 8.025 0.412 RESID 64 (K): HA 4.119 4.119 4.121 -0.002 RESID 64 (K): H 8.213 8.213 8.463 -0.250 RESID 65 (C): HA 4.588 4.588 4.119 0.469 RESID 65 (C): H 6.968 6.968 8.098 -1.130 N HA C CA CB H RESID 3 (D): ----- -0.763 ----- ----- ----- 0.317 RESID 4 (A): ----- 0.889 ----- ----- ----- -0.592 RESID 5 (Y): ----- -0.261 ----- ----- ----- 0.284 RESID 6 (I): ----- -0.198 ----- ----- ----- 1.005 RESID 7 (A): ----- -0.341 ----- ----- ----- 0.409 RESID 8 (K): ----- -0.634 ----- ----- ----- -0.373 RESID 9 (P): ----- 0.793 ----- ----- ----- ----- RESID 10 (H): ----- -0.014 ----- ----- ----- 0.252 RESID 11 (N): ----- -0.281 ----- ----- ----- 0.865 RESID 12 (C): ----- -0.704 ----- ----- ----- -0.096 RESID 13 (V): ----- -0.669 ----- ----- ----- 0.162 RESID 14 (Y): ----- 0.853 ----- ----- ----- -0.442 RESID 15 (E): ----- 0.156 ----- ----- ----- 1.825 RESID 16 (C): ----- -0.020 ----- ----- ----- -0.224 RESID 17 (F): ----- -0.891 ----- ----- ----- 1.090 RESID 18 (D): ----- -0.518 ----- ----- ----- 0.207 RESID 19 (A): ----- 0.181 ----- ----- ----- -0.893 RESID 20 (F): ----- -0.118 ----- ----- ----- -0.025 RESID 21 (S): ----- -0.425 ----- ----- ----- 0.761 RESID 22 (S): ----- 0.261 ----- ----- ----- -0.719 RESID 23 (Y): ----- 0.398 ----- ----- ----- 0.506 RESID 24 (C): ----- -0.042 ----- ----- ----- 0.161 RESID 25 (N): ----- -0.103 ----- ----- ----- 0.049 RESID 26 (G): ----- ----- ----- ----- ----- -0.125 RESID 27 (V): ----- -0.289 ----- ----- ----- 0.150 RESID 28 (C): ----- -0.242 ----- ----- ----- 0.822 RESID 29 (T): ----- -0.301 ----- ----- ----- -0.069 RESID 30 (K): ----- 0.018 ----- ----- ----- 1.229 RESID 31 (N): ----- ----- ----- ----- ----- 1.161 RESID 32 (G): ----- ----- ----- ----- ----- 0.386 RESID 33 (A): ----- -0.716 ----- ----- ----- 1.466 RESID 34 (K): ----- 0.660 ----- ----- ----- 0.732 RESID 35 (S): ----- -0.416 ----- ----- ----- -0.780 RESID 36 (G): ----- ----- ----- ----- ----- 0.105 RESID 37 (Y): ----- 0.215 ----- ----- ----- -1.183 RESID 38 (C): ----- -0.595 ----- ----- ----- -0.508 RESID 39 (Q): ----- -0.491 ----- ----- ----- -0.293 RESID 40 (I): ----- -0.087 ----- ----- ----- 0.075 RESID 41 (L): ----- -0.216 ----- ----- ----- 0.237 RESID 42 (G): ----- ----- ----- ----- ----- -0.696 RESID 43 (T): ----- -0.437 ----- ----- ----- -0.111 RESID 44 (Y): ----- -0.597 ----- ----- ----- -0.518 RESID 45 (G): ----- ----- ----- ----- ----- -0.953 RESID 46 (N): ----- -0.595 ----- ----- ----- -0.448 RESID 47 (G): ----- ----- ----- ----- ----- 0.484 RESID 48 (C): ----- -0.818 ----- ----- ----- -0.165 RESID 49 (W): ----- -0.812 ----- ----- ----- -0.939 RESID 50 (C): ----- -0.393 ----- ----- ----- 0.331 RESID 51 (I): ----- -0.381 ----- ----- ----- -0.828 RESID 52 (A): ----- 0.905 ----- ----- ----- -0.471 RESID 53 (L): ----- -0.318 ----- ----- ----- 1.361 RESID 54 (P): ----- -0.128 ----- ----- ----- ----- RESID 55 (D): ----- 0.179 ----- ----- ----- -0.734 RESID 56 (N): ----- -0.443 ----- ----- ----- 0.255 RESID 57 (V): ----- -1.200 ----- ----- ----- -1.149 RESID 58 (P): ----- -0.441 ----- ----- ----- ----- RESID 59 (I): ----- 0.440 ----- ----- ----- -0.500 RESID 60 (R): ----- 0.031 ----- ----- ----- -0.632 RESID 61 (I): ----- -0.108 ----- ----- ----- 0.202 RESID 62 (P): ----- -0.278 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.412 RESID 64 (K): ----- -0.002 ----- ----- ----- -0.250 RESID 65 (C): ----- 0.469 ----- ----- ----- -1.130 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 56 Average Difference: 0.184 +/- 0.470 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: 0.706 ppm Count: 60 Average Difference: -0.005 +/- 0.712 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 4.687 -0.424 RESID 2 (R): H 7.202 7.202 8.637 -1.435 RESID 3 (D): HA 3.953 3.953 4.965 -1.012 RESID 3 (D): H 8.627 8.627 7.995 0.632 RESID 4 (A): HA 3.281 3.281 4.515 -1.234 RESID 4 (A): H 7.579 7.579 8.350 -0.771 RESID 5 (Y): HA 4.463 4.463 4.433 0.030 RESID 5 (Y): H 8.192 8.192 8.124 0.068 RESID 6 (I): HA 4.421 4.421 4.516 -0.095 RESID 6 (I): H 8.258 8.258 7.445 0.813 RESID 7 (A): HA 4.207 4.207 4.511 -0.304 RESID 7 (A): H 8.803 8.803 8.571 0.232 RESID 8 (K): HA 4.194 4.194 4.880 -0.686 RESID 8 (K): H 7.091 7.091 7.409 -0.318 RESID 9 (P): HA 5.213 5.213 4.258 0.955 RESID 10 (H): HA 4.682 4.682 4.693 -0.011 RESID 10 (H): H 8.570 8.570 8.301 0.269 RESID 11 (N): HA 4.682 4.682 4.904 -0.222 RESID 11 (N): H 8.853 8.853 7.801 1.052 RESID 12 (C): HA 4.081 4.081 4.728 -0.647 RESID 12 (C): H 8.139 8.139 8.625 -0.486 RESID 13 (V): HA 3.834 3.834 4.420 -0.586 RESID 13 (V): H 8.617 8.617 8.541 0.076 RESID 14 (Y): HA 5.246 5.246 4.468 0.778 RESID 14 (Y): H 8.317 8.317 8.774 -0.457 RESID 15 (E): HA 4.369 4.369 4.120 0.249 RESID 15 (E): H 8.549 8.549 6.949 1.600 RESID 16 (C): HA 4.440 4.440 4.328 0.112 RESID 16 (C): H 8.085 8.085 8.461 -0.376 RESID 17 (F): HA 3.845 3.845 4.126 -0.281 RESID 17 (F): H 9.325 9.325 7.552 1.773 RESID 18 (D): HA 3.840 3.840 4.046 -0.206 RESID 18 (D): H 8.364 8.364 8.012 0.352 RESID 19 (A): HA 4.231 4.231 4.314 -0.083 RESID 19 (A): H 7.513 7.513 7.542 -0.029 RESID 20 (F): HA 4.036 4.036 4.269 -0.233 RESID 20 (F): H 7.931 7.931 8.542 -0.611 RESID 21 (S): HA 4.040 4.040 4.555 -0.515 RESID 21 (S): H 8.909 8.909 7.974 0.935 RESID 22 (S): HA 4.276 4.276 4.414 -0.138 RESID 22 (S): H 7.847 7.847 7.927 -0.080 RESID 23 (Y): HA 4.637 4.637 4.277 0.360 RESID 23 (Y): H 8.486 8.486 8.354 0.132 RESID 24 (C): HA 4.116 4.116 4.071 0.045 RESID 24 (C): H 9.170 9.170 8.997 0.173 RESID 25 (N): HA 4.165 4.165 4.276 -0.111 RESID 25 (N): H 8.592 8.592 8.560 0.032 RESID 26 (G): H 8.351 8.351 8.463 -0.112 RESID 27 (V): HA 3.235 3.235 3.671 -0.436 RESID 27 (V): H 7.498 7.498 7.355 0.143 RESID 28 (C): HA 3.990 3.990 4.231 -0.241 RESID 28 (C): H 8.619 8.619 7.956 0.663 RESID 29 (T): HA 3.766 3.766 3.896 -0.130 RESID 29 (T): H 8.535 8.535 8.220 0.315 RESID 30 (K): HA 4.017 4.017 4.073 -0.056 RESID 30 (K): H 8.797 8.797 7.664 1.133 RESID 31 (N): H 8.816 8.816 7.640 1.176 RESID 32 (G): H 8.646 8.646 8.124 0.522 RESID 33 (A): HA 3.441 3.441 4.210 -0.769 RESID 33 (A): H 9.410 9.410 7.509 1.901 RESID 34 (K): HA 4.660 4.660 4.178 0.482 RESID 34 (K): H 8.804 8.804 8.174 0.630 RESID 35 (S): HA 4.223 4.223 4.591 -0.368 RESID 35 (S): H 7.113 7.113 7.652 -0.539 RESID 36 (G): H 8.136 8.136 8.008 0.128 RESID 37 (Y): HA 5.083 5.083 4.867 0.216 RESID 37 (Y): H 7.340 7.340 8.367 -1.027 RESID 38 (C): HA 4.647 4.647 4.819 -0.172 RESID 38 (C): H 8.464 8.464 8.994 -0.530 RESID 39 (Q): HA 4.375 4.375 4.642 -0.267 RESID 39 (Q): H 8.444 8.444 8.786 -0.342 RESID 40 (I): HA 4.354 4.354 4.035 0.319 RESID 40 (I): H 8.254 8.254 8.394 -0.140 RESID 41 (L): HA 4.116 4.116 4.132 -0.016 RESID 41 (L): H 8.214 8.214 8.375 -0.161 RESID 42 (G): H 7.865 7.865 7.990 -0.125 RESID 43 (T): HA 3.640 3.640 4.325 -0.685 RESID 43 (T): H 7.410 7.410 8.057 -0.647 RESID 44 (Y): HA 3.984 3.984 4.669 -0.685 RESID 44 (Y): H 7.758 7.758 7.819 -0.061 RESID 45 (G): H 7.520 7.520 8.545 -1.025 RESID 46 (N): HA 4.441 4.441 5.192 -0.751 RESID 46 (N): H 8.103 8.103 8.545 -0.442 RESID 47 (G): H 8.565 8.565 7.731 0.834 RESID 48 (C): HA 4.067 4.067 4.978 -0.911 RESID 48 (C): H 8.207 8.207 7.663 0.544 RESID 49 (W): HA 4.313 4.313 5.136 -0.823 RESID 49 (W): H 8.354 8.354 7.258 1.096 RESID 50 (C): HA 4.498 4.498 4.919 -0.421 RESID 50 (C): H 8.440 8.440 9.012 -0.572 RESID 51 (I): HA 4.044 4.044 4.438 -0.394 RESID 51 (I): H 8.131 8.131 9.095 -0.964 RESID 52 (A): HA 5.350 5.350 4.461 0.889 RESID 52 (A): H 7.854 7.854 8.340 -0.486 RESID 53 (L): HA 4.611 4.611 4.978 -0.367 RESID 53 (L): H 8.998 8.998 8.379 0.619 RESID 54 (P): HA 4.239 4.239 4.566 -0.327 RESID 55 (D): HA 4.388 4.388 4.459 -0.071 RESID 55 (D): H 7.719 7.719 8.419 -0.700 RESID 56 (N): HA 3.859 3.859 4.701 -0.842 RESID 56 (N): H 8.860 8.860 7.568 1.292 RESID 57 (V): HA 3.222 3.222 3.953 -0.731 RESID 57 (V): H 6.772 6.772 8.430 -1.658 RESID 58 (P): HA 4.243 4.243 4.577 -0.334 RESID 59 (I): HA 4.128 4.128 3.640 0.488 RESID 59 (I): H 7.850 7.850 8.498 -0.648 RESID 60 (R): HA 4.045 4.045 4.014 0.031 RESID 60 (R): H 7.544 7.544 8.253 -0.709 RESID 61 (I): HA 4.373 4.373 4.153 0.220 RESID 61 (I): H 7.725 7.725 7.729 -0.004 RESID 62 (P): HA 4.279 4.279 4.261 0.018 RESID 63 (G): H 8.437 8.437 7.936 0.501 RESID 64 (K): HA 4.119 4.119 4.754 -0.635 RESID 64 (K): H 8.213 8.213 7.868 0.345 RESID 65 (C): HA 4.588 4.588 4.086 0.502 RESID 65 (C): H 6.968 6.968 8.805 -1.837 N HA C CA CB H RESID 3 (D): ----- -1.012 ----- ----- ----- 0.632 RESID 4 (A): ----- -1.234 ----- ----- ----- -0.771 RESID 5 (Y): ----- 0.030 ----- ----- ----- 0.068 RESID 6 (I): ----- -0.095 ----- ----- ----- 0.813 RESID 7 (A): ----- -0.304 ----- ----- ----- 0.232 RESID 8 (K): ----- -0.686 ----- ----- ----- -0.318 RESID 9 (P): ----- 0.955 ----- ----- ----- ----- RESID 10 (H): ----- -0.011 ----- ----- ----- 0.269 RESID 11 (N): ----- -0.222 ----- ----- ----- 1.052 RESID 12 (C): ----- -0.647 ----- ----- ----- -0.486 RESID 13 (V): ----- -0.586 ----- ----- ----- 0.076 RESID 14 (Y): ----- 0.778 ----- ----- ----- -0.457 RESID 15 (E): ----- 0.249 ----- ----- ----- 1.600 RESID 16 (C): ----- 0.112 ----- ----- ----- -0.376 RESID 17 (F): ----- -0.281 ----- ----- ----- 1.773 RESID 18 (D): ----- -0.206 ----- ----- ----- 0.352 RESID 19 (A): ----- -0.083 ----- ----- ----- -0.029 RESID 20 (F): ----- -0.233 ----- ----- ----- -0.611 RESID 21 (S): ----- -0.515 ----- ----- ----- 0.935 RESID 22 (S): ----- -0.138 ----- ----- ----- -0.080 RESID 23 (Y): ----- 0.360 ----- ----- ----- 0.132 RESID 24 (C): ----- 0.045 ----- ----- ----- 0.173 RESID 25 (N): ----- -0.111 ----- ----- ----- 0.032 RESID 26 (G): ----- ----- ----- ----- ----- -0.112 RESID 27 (V): ----- -0.436 ----- ----- ----- 0.143 RESID 28 (C): ----- -0.241 ----- ----- ----- 0.663 RESID 29 (T): ----- -0.130 ----- ----- ----- 0.315 RESID 30 (K): ----- -0.056 ----- ----- ----- 1.133 RESID 31 (N): ----- ----- ----- ----- ----- 1.176 RESID 32 (G): ----- ----- ----- ----- ----- 0.522 RESID 33 (A): ----- -0.769 ----- ----- ----- 1.901 RESID 34 (K): ----- 0.482 ----- ----- ----- 0.630 RESID 35 (S): ----- -0.368 ----- ----- ----- -0.539 RESID 36 (G): ----- ----- ----- ----- ----- 0.128 RESID 37 (Y): ----- 0.216 ----- ----- ----- -1.027 RESID 38 (C): ----- -0.172 ----- ----- ----- -0.530 RESID 39 (Q): ----- -0.267 ----- ----- ----- -0.342 RESID 40 (I): ----- 0.319 ----- ----- ----- -0.140 RESID 41 (L): ----- -0.016 ----- ----- ----- -0.161 RESID 42 (G): ----- ----- ----- ----- ----- -0.125 RESID 43 (T): ----- -0.685 ----- ----- ----- -0.647 RESID 44 (Y): ----- -0.685 ----- ----- ----- -0.061 RESID 45 (G): ----- ----- ----- ----- ----- -1.025 RESID 46 (N): ----- -0.751 ----- ----- ----- -0.442 RESID 47 (G): ----- ----- ----- ----- ----- 0.834 RESID 48 (C): ----- -0.911 ----- ----- ----- 0.544 RESID 49 (W): ----- -0.823 ----- ----- ----- 1.096 RESID 50 (C): ----- -0.421 ----- ----- ----- -0.572 RESID 51 (I): ----- -0.394 ----- ----- ----- -0.964 RESID 52 (A): ----- 0.889 ----- ----- ----- -0.486 RESID 53 (L): ----- -0.367 ----- ----- ----- 0.619 RESID 54 (P): ----- -0.327 ----- ----- ----- ----- RESID 55 (D): ----- -0.071 ----- ----- ----- -0.700 RESID 56 (N): ----- -0.842 ----- ----- ----- 1.292 RESID 57 (V): ----- -0.731 ----- ----- ----- -1.658 RESID 58 (P): ----- -0.334 ----- ----- ----- ----- RESID 59 (I): ----- 0.488 ----- ----- ----- -0.648 RESID 60 (R): ----- 0.031 ----- ----- ----- -0.709 RESID 61 (I): ----- 0.220 ----- ----- ----- -0.004 RESID 62 (P): ----- 0.018 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.501 RESID 64 (K): ----- -0.635 ----- ----- ----- 0.345 RESID 65 (C): ----- 0.502 ----- ----- ----- -1.837 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.508 ppm Count: 56 Average Difference: 0.206 +/- 0.469 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: 0.790 ppm Count: 60 Average Difference: -0.045 +/- 0.795 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.263 4.263 5.168 -0.905 RESID 2 (R): H 7.202 7.202 7.766 -0.564 RESID 3 (D): HA 3.953 3.953 4.933 -0.980 RESID 3 (D): H 8.627 8.627 8.339 0.288 RESID 4 (A): HA 3.281 3.281 4.347 -1.066 RESID 4 (A): H 7.579 7.579 8.363 -0.784 RESID 5 (Y): HA 4.463 4.463 4.712 -0.249 RESID 5 (Y): H 8.192 8.192 7.804 0.388 RESID 6 (I): HA 4.421 4.421 4.155 0.266 RESID 6 (I): H 8.258 8.258 7.697 0.561 RESID 7 (A): HA 4.207 4.207 4.564 -0.357 RESID 7 (A): H 8.803 8.803 8.493 0.310 RESID 8 (K): HA 4.194 4.194 4.834 -0.640 RESID 8 (K): H 7.091 7.091 7.371 -0.280 RESID 9 (P): HA 5.213 5.213 4.127 1.086 RESID 10 (H): HA 4.682 4.682 4.715 -0.033 RESID 10 (H): H 8.570 8.570 8.046 0.524 RESID 11 (N): HA 4.682 4.682 5.055 -0.373 RESID 11 (N): H 8.853 8.853 7.840 1.013 RESID 12 (C): HA 4.081 4.081 4.632 -0.551 RESID 12 (C): H 8.139 8.139 8.479 -0.340 RESID 13 (V): HA 3.834 3.834 3.827 0.007 RESID 13 (V): H 8.617 8.617 8.635 -0.018 RESID 14 (Y): HA 5.246 5.246 4.656 0.590 RESID 14 (Y): H 8.317 8.317 7.268 1.049 RESID 15 (E): HA 4.369 4.369 4.408 -0.039 RESID 15 (E): H 8.549 8.549 7.685 0.864 RESID 16 (C): HA 4.440 4.440 4.351 0.089 RESID 16 (C): H 8.085 8.085 8.896 -0.811 RESID 17 (F): HA 3.845 3.845 4.213 -0.368 RESID 17 (F): H 9.325 9.325 8.198 1.127 RESID 18 (D): HA 3.840 3.840 4.433 -0.593 RESID 18 (D): H 8.364 8.364 6.497 1.867 RESID 19 (A): HA 4.231 4.231 3.944 0.287 RESID 19 (A): H 7.513 7.513 8.433 -0.920 RESID 20 (F): HA 4.036 4.036 4.168 -0.132 RESID 20 (F): H 7.931 7.931 8.176 -0.245 RESID 21 (S): HA 4.040 4.040 4.388 -0.348 RESID 21 (S): H 8.909 8.909 7.634 1.275 RESID 22 (S): HA 4.276 4.276 3.923 0.353 RESID 22 (S): H 7.847 7.847 8.124 -0.277 RESID 23 (Y): HA 4.637 4.637 4.155 0.482 RESID 23 (Y): H 8.486 8.486 7.901 0.585 RESID 24 (C): HA 4.116 4.116 4.024 0.092 RESID 24 (C): H 9.170 9.170 8.445 0.725 RESID 25 (N): HA 4.165 4.165 4.184 -0.019 RESID 25 (N): H 8.592 8.592 8.443 0.149 RESID 26 (G): H 8.351 8.351 8.416 -0.065 RESID 27 (V): HA 3.235 3.235 3.437 -0.202 RESID 27 (V): H 7.498 7.498 7.373 0.125 RESID 28 (C): HA 3.990 3.990 4.492 -0.502 RESID 28 (C): H 8.619 8.619 7.865 0.754 RESID 29 (T): HA 3.766 3.766 3.920 -0.154 RESID 29 (T): H 8.535 8.535 8.361 0.174 RESID 30 (K): HA 4.017 4.017 3.981 0.036 RESID 30 (K): H 8.797 8.797 7.779 1.018 RESID 31 (N): H 8.816 8.816 7.726 1.090 RESID 32 (G): H 8.646 8.646 7.560 1.086 RESID 33 (A): HA 3.441 3.441 4.316 -0.875 RESID 33 (A): H 9.410 9.410 7.627 1.783 RESID 34 (K): HA 4.660 4.660 4.017 0.643 RESID 34 (K): H 8.804 8.804 8.282 0.522 RESID 35 (S): HA 4.223 4.223 4.478 -0.255 RESID 35 (S): H 7.113 7.113 7.567 -0.454 RESID 36 (G): H 8.136 8.136 7.588 0.548 RESID 37 (Y): HA 5.083 5.083 4.595 0.488 RESID 37 (Y): H 7.340 7.340 8.243 -0.903 RESID 38 (C): HA 4.647 4.647 4.666 -0.019 RESID 38 (C): H 8.464 8.464 8.749 -0.285 RESID 39 (Q): HA 4.375 4.375 4.645 -0.270 RESID 39 (Q): H 8.444 8.444 8.559 -0.115 RESID 40 (I): HA 4.354 4.354 4.811 -0.457 RESID 40 (I): H 8.254 8.254 8.394 -0.140 RESID 41 (L): HA 4.116 4.116 4.826 -0.710 RESID 41 (L): H 8.214 8.214 8.532 -0.318 RESID 42 (G): H 7.865 7.865 8.796 -0.931 RESID 43 (T): HA 3.640 3.640 3.909 -0.269 RESID 43 (T): H 7.410 7.410 8.012 -0.602 RESID 44 (Y): HA 3.984 3.984 4.629 -0.645 RESID 44 (Y): H 7.758 7.758 7.513 0.245 RESID 45 (G): H 7.520 7.520 8.617 -1.097 RESID 46 (N): HA 4.441 4.441 5.136 -0.695 RESID 46 (N): H 8.103 8.103 8.179 -0.076 RESID 47 (G): H 8.565 8.565 8.473 0.092 RESID 48 (C): HA 4.067 4.067 5.199 -1.132 RESID 48 (C): H 8.207 8.207 8.080 0.127 RESID 49 (W): HA 4.313 4.313 5.120 -0.807 RESID 49 (W): H 8.354 8.354 7.950 0.404 RESID 50 (C): HA 4.498 4.498 5.040 -0.542 RESID 50 (C): H 8.440 8.440 8.380 0.060 RESID 51 (I): HA 4.044 4.044 4.791 -0.747 RESID 51 (I): H 8.131 8.131 8.237 -0.106 RESID 52 (A): HA 5.350 5.350 4.409 0.941 RESID 52 (A): H 7.854 7.854 8.327 -0.473 RESID 53 (L): HA 4.611 4.611 5.077 -0.466 RESID 53 (L): H 8.998 8.998 8.339 0.659 RESID 54 (P): HA 4.239 4.239 4.611 -0.372 RESID 55 (D): HA 4.388 4.388 4.330 0.058 RESID 55 (D): H 7.719 7.719 8.659 -0.940 RESID 56 (N): HA 3.859 3.859 4.487 -0.628 RESID 56 (N): H 8.860 8.860 8.501 0.359 RESID 57 (V): HA 3.222 3.222 4.467 -1.245 RESID 57 (V): H 6.772 6.772 7.599 -0.827 RESID 58 (P): HA 4.243 4.243 4.709 -0.466 RESID 59 (I): HA 4.128 4.128 3.640 0.488 RESID 59 (I): H 7.850 7.850 8.103 -0.253 RESID 60 (R): HA 4.045 4.045 4.054 -0.009 RESID 60 (R): H 7.544 7.544 8.267 -0.723 RESID 61 (I): HA 4.373 4.373 4.345 0.028 RESID 61 (I): H 7.725 7.725 7.719 0.006 RESID 62 (P): HA 4.279 4.279 4.256 0.023 RESID 63 (G): H 8.437 8.437 7.974 0.463 RESID 64 (K): HA 4.119 4.119 4.743 -0.624 RESID 64 (K): H 8.213 8.213 7.772 0.441 RESID 65 (C): HA 4.588 4.588 4.332 0.256 RESID 65 (C): H 6.968 6.968 8.761 -1.793 N HA C CA CB H RESID 3 (D): ----- -0.980 ----- ----- ----- 0.288 RESID 4 (A): ----- -1.066 ----- ----- ----- -0.784 RESID 5 (Y): ----- -0.249 ----- ----- ----- 0.388 RESID 6 (I): ----- 0.266 ----- ----- ----- 0.561 RESID 7 (A): ----- -0.357 ----- ----- ----- 0.310 RESID 8 (K): ----- -0.640 ----- ----- ----- -0.280 RESID 9 (P): ----- 1.086 ----- ----- ----- ----- RESID 10 (H): ----- -0.033 ----- ----- ----- 0.524 RESID 11 (N): ----- -0.373 ----- ----- ----- 1.013 RESID 12 (C): ----- -0.551 ----- ----- ----- -0.340 RESID 13 (V): ----- 0.007 ----- ----- ----- -0.018 RESID 14 (Y): ----- 0.590 ----- ----- ----- 1.049 RESID 15 (E): ----- -0.039 ----- ----- ----- 0.864 RESID 16 (C): ----- 0.089 ----- ----- ----- -0.811 RESID 17 (F): ----- -0.368 ----- ----- ----- 1.127 RESID 18 (D): ----- -0.593 ----- ----- ----- 1.867 RESID 19 (A): ----- 0.287 ----- ----- ----- -0.920 RESID 20 (F): ----- -0.132 ----- ----- ----- -0.245 RESID 21 (S): ----- -0.348 ----- ----- ----- 1.275 RESID 22 (S): ----- 0.353 ----- ----- ----- -0.277 RESID 23 (Y): ----- 0.482 ----- ----- ----- 0.585 RESID 24 (C): ----- 0.092 ----- ----- ----- 0.725 RESID 25 (N): ----- -0.019 ----- ----- ----- 0.149 RESID 26 (G): ----- ----- ----- ----- ----- -0.065 RESID 27 (V): ----- -0.202 ----- ----- ----- 0.125 RESID 28 (C): ----- -0.502 ----- ----- ----- 0.754 RESID 29 (T): ----- -0.154 ----- ----- ----- 0.174 RESID 30 (K): ----- 0.036 ----- ----- ----- 1.018 RESID 31 (N): ----- ----- ----- ----- ----- 1.090 RESID 32 (G): ----- ----- ----- ----- ----- 1.086 RESID 33 (A): ----- -0.875 ----- ----- ----- 1.783 RESID 34 (K): ----- 0.643 ----- ----- ----- 0.522 RESID 35 (S): ----- -0.255 ----- ----- ----- -0.454 RESID 36 (G): ----- ----- ----- ----- ----- 0.548 RESID 37 (Y): ----- 0.488 ----- ----- ----- -0.903 RESID 38 (C): ----- -0.019 ----- ----- ----- -0.285 RESID 39 (Q): ----- -0.270 ----- ----- ----- -0.115 RESID 40 (I): ----- -0.457 ----- ----- ----- -0.140 RESID 41 (L): ----- -0.710 ----- ----- ----- -0.318 RESID 42 (G): ----- ----- ----- ----- ----- -0.931 RESID 43 (T): ----- -0.269 ----- ----- ----- -0.602 RESID 44 (Y): ----- -0.645 ----- ----- ----- 0.245 RESID 45 (G): ----- ----- ----- ----- ----- -1.097 RESID 46 (N): ----- -0.695 ----- ----- ----- -0.076 RESID 47 (G): ----- ----- ----- ----- ----- 0.092 RESID 48 (C): ----- -1.132 ----- ----- ----- 0.127 RESID 49 (W): ----- -0.807 ----- ----- ----- 0.404 RESID 50 (C): ----- -0.542 ----- ----- ----- 0.060 RESID 51 (I): ----- -0.747 ----- ----- ----- -0.106 RESID 52 (A): ----- 0.941 ----- ----- ----- -0.473 RESID 53 (L): ----- -0.466 ----- ----- ----- 0.659 RESID 54 (P): ----- -0.372 ----- ----- ----- ----- RESID 55 (D): ----- 0.058 ----- ----- ----- -0.940 RESID 56 (N): ----- -0.628 ----- ----- ----- 0.359 RESID 57 (V): ----- -1.245 ----- ----- ----- -0.827 RESID 58 (P): ----- -0.466 ----- ----- ----- ----- RESID 59 (I): ----- 0.488 ----- ----- ----- -0.253 RESID 60 (R): ----- -0.009 ----- ----- ----- -0.723 RESID 61 (I): ----- 0.028 ----- ----- ----- 0.006 RESID 62 (P): ----- 0.023 ----- ----- ----- ----- RESID 63 (G): ----- ----- ----- ----- ----- 0.463 RESID 64 (K): ----- -0.624 ----- ----- ----- 0.441 RESID 65 (C): ----- 0.256 ----- ----- ----- -1.793 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.552 ppm Count: 56 Average Difference: 0.224 +/- 0.510 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: 0.732 ppm Count: 60 Average Difference: -0.106 +/- 0.730 ppm