For BMRB entry 17882: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.185 -0.601 RESID 2 (E): H 7.952 7.952 8.029 -0.077 RESID 3 (G): H 7.196 7.196 7.950 -0.754 RESID 4 (Y): HA 4.936 4.936 4.480 0.456 RESID 4 (Y): H 9.143 9.143 8.276 0.867 RESID 5 (L): HA 4.602 4.602 4.401 0.201 RESID 5 (L): H 7.686 7.686 8.093 -0.407 RESID 6 (V): HA 5.219 5.219 4.015 1.204 RESID 6 (V): H 7.065 7.065 7.731 -0.666 RESID 7 (S): HA 4.877 4.877 4.275 0.602 RESID 7 (S): H 8.326 8.326 8.263 0.063 RESID 8 (K): HA 4.077 4.077 4.143 -0.066 RESID 8 (K): H 9.237 9.237 8.602 0.635 RESID 9 (S): HA 4.442 4.442 4.592 -0.150 RESID 9 (S): H 8.019 8.019 8.009 0.010 RESID 10 (T): HA 4.529 4.529 4.523 0.006 RESID 10 (T): H 7.628 7.628 7.714 -0.086 RESID 11 (G): H 8.414 8.414 8.113 0.301 RESID 12 (C): HA 4.979 4.979 3.387 1.592 RESID 12 (C): H 8.094 8.094 7.652 0.442 RESID 13 (K): HA 4.583 4.583 3.970 0.613 RESID 13 (K): H 8.301 8.301 7.585 0.716 RESID 14 (Y): HA 4.701 4.701 4.473 0.228 RESID 14 (Y): H 9.277 9.277 7.951 1.326 RESID 15 (E): HA 4.658 4.658 4.774 -0.116 RESID 15 (E): H 8.299 8.299 8.456 -0.157 RESID 16 (C): HA 4.827 4.827 4.791 0.036 RESID 16 (C): H 8.164 8.164 8.537 -0.373 RESID 17 (L): H 8.495 8.495 7.796 0.699 RESID 18 (K): H 8.450 8.450 7.671 0.779 RESID 19 (L): HA 3.637 3.637 4.404 -0.767 RESID 19 (L): H 8.235 8.235 8.470 -0.235 RESID 20 (G): H 9.046 9.046 8.577 0.469 RESID 21 (D): HA 4.625 4.625 4.634 -0.009 RESID 21 (D): H 8.512 8.512 8.381 0.131 RESID 22 (N): HA 4.840 4.840 4.855 -0.015 RESID 22 (N): H 9.113 9.113 7.990 1.123 RESID 23 (D): HA 4.522 4.522 4.574 -0.052 RESID 23 (D): H 9.011 9.011 8.731 0.280 RESID 24 (Y): HA 4.330 4.330 4.099 0.231 RESID 24 (Y): H 8.046 8.046 8.143 -0.097 RESID 25 (C): HA 4.215 4.215 4.429 -0.214 RESID 25 (C): H 8.202 8.202 8.995 -0.793 RESID 26 (L): HA 3.715 3.715 4.104 -0.389 RESID 26 (L): H 8.233 8.233 8.089 0.144 RESID 27 (R): HA 3.868 3.868 3.944 -0.076 RESID 27 (R): H 8.004 8.004 8.475 -0.471 RESID 28 (E): HA 3.866 3.866 4.319 -0.453 RESID 28 (E): H 8.338 8.338 7.708 0.630 RESID 29 (C): HA 4.338 4.338 4.389 -0.051 RESID 29 (C): H 8.662 8.662 7.962 0.700 RESID 30 (K): H 7.952 7.952 8.206 -0.254 RESID 31 (Q): HA 3.903 3.903 4.134 -0.231 RESID 31 (Q): H 8.240 8.240 7.614 0.626 RESID 32 (Q): HA 4.109 4.109 4.124 -0.015 RESID 32 (Q): H 7.605 7.605 7.783 -0.178 RESID 33 (Y): HA 4.958 4.958 4.606 0.352 RESID 33 (Y): H 8.270 8.270 8.010 0.260 RESID 34 (G): H 7.731 7.731 7.425 0.306 RESID 35 (K): HA 3.890 3.890 4.046 -0.156 RESID 35 (K): H 8.607 8.607 8.767 -0.160 RESID 36 (S): HA 4.490 4.490 4.490 -0.000 RESID 36 (S): H 8.437 8.437 8.106 0.331 RESID 37 (S): HA 4.637 4.637 4.368 0.269 RESID 37 (S): H 7.873 7.873 7.552 0.321 RESID 38 (G): H 7.872 7.872 8.675 -0.803 RESID 39 (G): H 7.917 7.917 8.105 -0.188 RESID 40 (Y): HA 4.828 4.828 5.116 -0.288 RESID 40 (Y): H 8.940 8.940 8.892 0.048 RESID 41 (C): HA 5.205 5.205 4.965 0.240 RESID 41 (C): H 9.285 9.285 9.134 0.151 RESID 42 (Y): HA 4.944 4.944 4.352 0.592 RESID 42 (Y): H 9.410 9.410 8.477 0.933 RESID 43 (A): HA 3.449 3.449 3.930 -0.481 RESID 43 (A): H 8.999 8.999 6.955 2.044 RESID 44 (F): HA 4.104 4.104 4.540 -0.436 RESID 44 (F): H 6.125 6.125 6.738 -0.613 RESID 45 (A): HA 5.471 5.471 4.704 0.767 RESID 45 (A): H 8.097 8.097 6.778 1.319 RESID 46 (C): HA 5.280 5.280 4.951 0.329 RESID 46 (C): H 8.704 8.704 9.069 -0.365 RESID 47 (W): HA 4.619 4.619 5.276 -0.657 RESID 47 (W): H 9.740 9.740 9.281 0.459 RESID 48 (C): HA 5.614 5.614 5.421 0.193 RESID 48 (C): H 8.635 8.635 8.734 -0.099 RESID 49 (T): HA 4.556 4.556 4.970 -0.414 RESID 49 (T): H 7.994 7.994 8.824 -0.830 RESID 50 (H): HA 4.087 4.087 4.173 -0.086 RESID 50 (H): H 8.919 8.919 8.849 0.070 RESID 51 (L): HA 4.239 4.239 3.891 0.348 RESID 51 (L): H 8.174 8.174 7.518 0.656 RESID 52 (Y): HA 4.555 4.555 4.442 0.113 RESID 52 (Y): H 7.970 7.970 8.225 -0.255 RESID 53 (E): HA 3.766 3.766 4.056 -0.290 RESID 53 (E): H 8.654 8.654 8.900 -0.246 RESID 54 (Q): HA 4.293 4.293 4.392 -0.099 RESID 54 (Q): H 7.763 7.763 8.091 -0.328 RESID 55 (A): HA 4.012 4.012 4.408 -0.396 RESID 55 (A): H 7.346 7.346 7.376 -0.030 RESID 56 (V): HA 4.136 4.136 4.335 -0.199 RESID 56 (V): H 8.561 8.561 8.432 0.129 RESID 57 (V): HA 4.610 4.610 4.834 -0.224 RESID 57 (V): H 8.118 8.118 8.027 0.091 RESID 58 (W): HA 4.096 4.096 4.915 -0.819 RESID 58 (W): H 8.512 8.512 8.811 -0.299 RESID 60 (L): HA 1.828 1.828 4.559 -2.731 RESID 61 (P): HA 4.193 4.193 4.508 -0.315 RESID 62 (N): HA 4.634 4.634 4.684 -0.050 RESID 62 (N): H 8.233 8.233 8.142 0.091 RESID 63 (K): HA 4.573 4.573 4.644 -0.071 RESID 63 (K): H 7.061 7.061 7.996 -0.935 RESID 64 (T): HA 4.431 4.431 4.925 -0.494 RESID 64 (T): H 8.457 8.457 8.614 -0.157 RESID 65 (C): HA 4.718 4.718 4.688 0.030 RESID 65 (C): H 8.852 8.852 9.156 -0.304 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.754 RESID 4 (Y): ----- 0.456 ----- ----- ----- 0.867 RESID 5 (L): ----- 0.201 ----- ----- ----- -0.407 RESID 6 (V): ----- 1.204 ----- ----- ----- -0.666 RESID 7 (S): ----- 0.602 ----- ----- ----- 0.063 RESID 8 (K): ----- -0.066 ----- ----- ----- 0.635 RESID 9 (S): ----- -0.150 ----- ----- ----- 0.010 RESID 10 (T): ----- 0.006 ----- ----- ----- -0.086 RESID 11 (G): ----- ----- ----- ----- ----- 0.301 RESID 12 (C): ----- 1.592 ----- ----- ----- 0.442 RESID 13 (K): ----- 0.613 ----- ----- ----- 0.716 RESID 14 (Y): ----- 0.228 ----- ----- ----- 1.326 RESID 15 (E): ----- -0.116 ----- ----- ----- -0.157 RESID 16 (C): ----- 0.036 ----- ----- ----- -0.373 RESID 17 (L): ----- ----- ----- ----- ----- 0.699 RESID 18 (K): ----- ----- ----- ----- ----- 0.779 RESID 19 (L): ----- -0.767 ----- ----- ----- -0.235 RESID 20 (G): ----- ----- ----- ----- ----- 0.469 RESID 21 (D): ----- -0.009 ----- ----- ----- 0.131 RESID 22 (N): ----- -0.015 ----- ----- ----- 1.123 RESID 23 (D): ----- -0.052 ----- ----- ----- 0.280 RESID 24 (Y): ----- 0.231 ----- ----- ----- -0.097 RESID 25 (C): ----- -0.214 ----- ----- ----- -0.793 RESID 26 (L): ----- -0.389 ----- ----- ----- 0.144 RESID 27 (R): ----- -0.076 ----- ----- ----- -0.471 RESID 28 (E): ----- -0.453 ----- ----- ----- 0.630 RESID 29 (C): ----- -0.051 ----- ----- ----- 0.700 RESID 30 (K): ----- ----- ----- ----- ----- -0.254 RESID 31 (Q): ----- -0.231 ----- ----- ----- 0.626 RESID 32 (Q): ----- -0.015 ----- ----- ----- -0.178 RESID 33 (Y): ----- 0.352 ----- ----- ----- 0.260 RESID 34 (G): ----- ----- ----- ----- ----- 0.306 RESID 35 (K): ----- -0.156 ----- ----- ----- -0.160 RESID 36 (S): ----- -0.000 ----- ----- ----- 0.331 RESID 37 (S): ----- 0.269 ----- ----- ----- 0.321 RESID 38 (G): ----- ----- ----- ----- ----- -0.803 RESID 39 (G): ----- ----- ----- ----- ----- -0.188 RESID 40 (Y): ----- -0.288 ----- ----- ----- 0.048 RESID 41 (C): ----- 0.240 ----- ----- ----- 0.151 RESID 42 (Y): ----- 0.592 ----- ----- ----- 0.933 RESID 43 (A): ----- -0.481 ----- ----- ----- 2.044 RESID 44 (F): ----- -0.436 ----- ----- ----- -0.613 RESID 45 (A): ----- 0.767 ----- ----- ----- 1.319 RESID 46 (C): ----- 0.329 ----- ----- ----- -0.365 RESID 47 (W): ----- -0.657 ----- ----- ----- 0.459 RESID 48 (C): ----- 0.193 ----- ----- ----- -0.099 RESID 49 (T): ----- -0.414 ----- ----- ----- -0.830 RESID 50 (H): ----- -0.086 ----- ----- ----- 0.070 RESID 51 (L): ----- 0.348 ----- ----- ----- 0.656 RESID 52 (Y): ----- 0.113 ----- ----- ----- -0.255 RESID 53 (E): ----- -0.290 ----- ----- ----- -0.246 RESID 54 (Q): ----- -0.099 ----- ----- ----- -0.328 RESID 55 (A): ----- -0.396 ----- ----- ----- -0.030 RESID 56 (V): ----- -0.199 ----- ----- ----- 0.129 RESID 57 (V): ----- -0.224 ----- ----- ----- 0.091 RESID 58 (W): ----- -0.819 ----- ----- ----- -0.299 RESID 60 (L): ----- -2.731 ----- ----- ----- ----- RESID 61 (P): ----- -0.315 ----- ----- ----- ----- RESID 62 (N): ----- -0.050 ----- ----- ----- 0.091 RESID 63 (K): ----- -0.071 ----- ----- ----- -0.935 RESID 64 (T): ----- -0.494 ----- ----- ----- -0.157 RESID 65 (C): ----- 0.030 ----- ----- ----- -0.304 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.577 ppm Count: 54 Average Difference: 0.056 +/- 0.579 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: 0.589 ppm Count: 61 Average Difference: -0.115 +/- 0.582 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.081 -0.497 RESID 2 (E): H 7.952 7.952 8.543 -0.590 RESID 3 (G): H 7.196 7.196 7.572 -0.376 RESID 4 (Y): HA 4.936 4.936 4.731 0.205 RESID 4 (Y): H 9.143 9.143 8.600 0.543 RESID 5 (L): HA 4.602 4.602 4.562 0.040 RESID 5 (L): H 7.686 7.686 7.375 0.311 RESID 6 (V): HA 5.219 5.219 4.594 0.625 RESID 6 (V): H 7.065 7.065 7.869 -0.804 RESID 7 (S): HA 4.877 4.877 4.718 0.159 RESID 7 (S): H 8.326 8.326 8.146 0.180 RESID 8 (K): HA 4.077 4.077 4.260 -0.183 RESID 8 (K): H 9.237 9.237 8.662 0.575 RESID 9 (S): HA 4.442 4.442 4.325 0.117 RESID 9 (S): H 8.019 8.019 8.199 -0.180 RESID 10 (T): HA 4.529 4.529 4.620 -0.091 RESID 10 (T): H 7.628 7.628 7.717 -0.089 RESID 11 (G): H 8.414 8.414 7.930 0.484 RESID 12 (C): HA 4.979 4.979 4.289 0.690 RESID 12 (C): H 8.094 8.094 7.989 0.105 RESID 13 (K): HA 4.583 4.583 4.395 0.188 RESID 13 (K): H 8.301 8.301 8.627 -0.326 RESID 14 (Y): HA 4.701 4.701 4.787 -0.086 RESID 14 (Y): H 9.277 9.277 8.217 1.060 RESID 15 (E): HA 4.658 4.658 4.482 0.176 RESID 15 (E): H 8.299 8.299 8.458 -0.159 RESID 16 (C): HA 4.827 4.827 4.300 0.527 RESID 16 (C): H 8.164 8.164 8.206 -0.042 RESID 17 (L): H 8.495 8.495 8.433 0.062 RESID 18 (K): H 8.450 8.450 7.682 0.768 RESID 19 (L): HA 3.637 3.637 4.215 -0.578 RESID 19 (L): H 8.235 8.235 8.286 -0.051 RESID 20 (G): H 9.046 9.046 8.854 0.192 RESID 21 (D): HA 4.625 4.625 4.623 0.002 RESID 21 (D): H 8.512 8.512 7.681 0.831 RESID 22 (N): HA 4.840 4.840 5.032 -0.192 RESID 22 (N): H 9.113 9.113 8.713 0.400 RESID 23 (D): HA 4.522 4.522 4.640 -0.118 RESID 23 (D): H 9.011 9.011 8.399 0.612 RESID 24 (Y): HA 4.330 4.330 4.273 0.057 RESID 24 (Y): H 8.046 8.046 8.294 -0.248 RESID 25 (C): HA 4.215 4.215 4.268 -0.053 RESID 25 (C): H 8.202 8.202 8.760 -0.558 RESID 26 (L): HA 3.715 3.715 4.139 -0.424 RESID 26 (L): H 8.233 8.233 8.439 -0.206 RESID 27 (R): HA 3.868 3.868 4.390 -0.522 RESID 27 (R): H 8.004 8.004 7.371 0.633 RESID 28 (E): HA 3.866 3.866 4.333 -0.467 RESID 28 (E): H 8.338 8.338 7.948 0.390 RESID 29 (C): HA 4.338 4.338 4.226 0.112 RESID 29 (C): H 8.662 8.662 7.733 0.929 RESID 30 (K): H 7.952 7.952 8.541 -0.589 RESID 31 (Q): HA 3.903 3.903 4.279 -0.376 RESID 31 (Q): H 8.240 8.240 7.729 0.511 RESID 32 (Q): HA 4.109 4.109 4.193 -0.084 RESID 32 (Q): H 7.605 7.605 7.819 -0.214 RESID 33 (Y): HA 4.958 4.958 4.780 0.178 RESID 33 (Y): H 8.270 8.270 8.131 0.139 RESID 34 (G): H 7.731 7.731 7.493 0.238 RESID 35 (K): HA 3.890 3.890 4.015 -0.125 RESID 35 (K): H 8.607 8.607 8.567 0.040 RESID 36 (S): HA 4.490 4.490 4.620 -0.130 RESID 36 (S): H 8.437 8.437 8.127 0.310 RESID 37 (S): HA 4.637 4.637 4.721 -0.084 RESID 37 (S): H 7.873 7.873 7.500 0.373 RESID 38 (G): H 7.872 7.872 8.291 -0.419 RESID 39 (G): H 7.917 7.917 7.965 -0.048 RESID 40 (Y): HA 4.828 4.828 5.429 -0.601 RESID 40 (Y): H 8.940 8.940 8.958 -0.018 RESID 41 (C): HA 5.205 5.205 4.863 0.342 RESID 41 (C): H 9.285 9.285 9.285 0.000 RESID 42 (Y): HA 4.944 4.944 4.021 0.923 RESID 42 (Y): H 9.410 9.410 8.213 1.197 RESID 43 (A): HA 3.449 3.449 3.833 -0.384 RESID 43 (A): H 8.999 8.999 8.408 0.591 RESID 44 (F): HA 4.104 4.104 4.591 -0.487 RESID 44 (F): H 6.125 6.125 7.949 -1.824 RESID 45 (A): HA 5.471 5.471 4.840 0.630 RESID 45 (A): H 8.097 8.097 7.847 0.250 RESID 46 (C): HA 5.280 5.280 4.670 0.610 RESID 46 (C): H 8.704 8.704 8.749 -0.045 RESID 47 (W): HA 4.619 4.619 4.886 -0.267 RESID 47 (W): H 9.740 9.740 9.050 0.690 RESID 48 (C): HA 5.614 5.614 5.306 0.308 RESID 48 (C): H 8.635 8.635 8.528 0.107 RESID 49 (T): HA 4.556 4.556 4.666 -0.110 RESID 49 (T): H 7.994 7.994 8.764 -0.770 RESID 50 (H): HA 4.087 4.087 4.255 -0.168 RESID 50 (H): H 8.919 8.919 8.659 0.260 RESID 51 (L): HA 4.239 4.239 4.251 -0.012 RESID 51 (L): H 8.174 8.174 7.513 0.661 RESID 52 (Y): HA 4.555 4.555 4.369 0.186 RESID 52 (Y): H 7.970 7.970 8.518 -0.548 RESID 53 (E): HA 3.766 3.766 3.914 -0.148 RESID 53 (E): H 8.654 8.654 7.999 0.655 RESID 54 (Q): HA 4.293 4.293 4.467 -0.174 RESID 54 (Q): H 7.763 7.763 7.336 0.427 RESID 55 (A): HA 4.012 4.012 4.662 -0.650 RESID 55 (A): H 7.346 7.346 8.157 -0.811 RESID 56 (V): HA 4.136 4.136 4.209 -0.073 RESID 56 (V): H 8.561 8.561 8.339 0.222 RESID 57 (V): HA 4.610 4.610 4.712 -0.102 RESID 57 (V): H 8.118 8.118 7.771 0.347 RESID 58 (W): HA 4.096 4.096 5.147 -1.051 RESID 58 (W): H 8.512 8.512 8.699 -0.187 RESID 60 (L): HA 1.828 1.828 4.126 -2.298 RESID 61 (P): HA 4.193 4.193 4.677 -0.484 RESID 62 (N): HA 4.634 4.634 4.781 -0.147 RESID 62 (N): H 8.233 8.233 8.379 -0.146 RESID 63 (K): HA 4.573 4.573 4.408 0.165 RESID 63 (K): H 7.061 7.061 8.015 -0.954 RESID 64 (T): HA 4.431 4.431 4.264 0.167 RESID 64 (T): H 8.457 8.457 8.229 0.228 RESID 65 (C): HA 4.718 4.718 4.748 -0.030 RESID 65 (C): H 8.852 8.852 8.528 0.324 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.376 RESID 4 (Y): ----- 0.205 ----- ----- ----- 0.543 RESID 5 (L): ----- 0.040 ----- ----- ----- 0.311 RESID 6 (V): ----- 0.625 ----- ----- ----- -0.804 RESID 7 (S): ----- 0.159 ----- ----- ----- 0.180 RESID 8 (K): ----- -0.183 ----- ----- ----- 0.575 RESID 9 (S): ----- 0.117 ----- ----- ----- -0.180 RESID 10 (T): ----- -0.091 ----- ----- ----- -0.089 RESID 11 (G): ----- ----- ----- ----- ----- 0.484 RESID 12 (C): ----- 0.690 ----- ----- ----- 0.105 RESID 13 (K): ----- 0.188 ----- ----- ----- -0.326 RESID 14 (Y): ----- -0.086 ----- ----- ----- 1.060 RESID 15 (E): ----- 0.176 ----- ----- ----- -0.159 RESID 16 (C): ----- 0.527 ----- ----- ----- -0.042 RESID 17 (L): ----- ----- ----- ----- ----- 0.062 RESID 18 (K): ----- ----- ----- ----- ----- 0.768 RESID 19 (L): ----- -0.578 ----- ----- ----- -0.051 RESID 20 (G): ----- ----- ----- ----- ----- 0.192 RESID 21 (D): ----- 0.002 ----- ----- ----- 0.831 RESID 22 (N): ----- -0.192 ----- ----- ----- 0.400 RESID 23 (D): ----- -0.118 ----- ----- ----- 0.612 RESID 24 (Y): ----- 0.057 ----- ----- ----- -0.248 RESID 25 (C): ----- -0.053 ----- ----- ----- -0.558 RESID 26 (L): ----- -0.424 ----- ----- ----- -0.206 RESID 27 (R): ----- -0.522 ----- ----- ----- 0.633 RESID 28 (E): ----- -0.467 ----- ----- ----- 0.390 RESID 29 (C): ----- 0.112 ----- ----- ----- 0.929 RESID 30 (K): ----- ----- ----- ----- ----- -0.589 RESID 31 (Q): ----- -0.376 ----- ----- ----- 0.511 RESID 32 (Q): ----- -0.084 ----- ----- ----- -0.214 RESID 33 (Y): ----- 0.178 ----- ----- ----- 0.139 RESID 34 (G): ----- ----- ----- ----- ----- 0.238 RESID 35 (K): ----- -0.125 ----- ----- ----- 0.040 RESID 36 (S): ----- -0.130 ----- ----- ----- 0.310 RESID 37 (S): ----- -0.084 ----- ----- ----- 0.373 RESID 38 (G): ----- ----- ----- ----- ----- -0.419 RESID 39 (G): ----- ----- ----- ----- ----- -0.048 RESID 40 (Y): ----- -0.601 ----- ----- ----- -0.018 RESID 41 (C): ----- 0.342 ----- ----- ----- 0.000 RESID 42 (Y): ----- 0.923 ----- ----- ----- 1.197 RESID 43 (A): ----- -0.384 ----- ----- ----- 0.591 RESID 44 (F): ----- -0.487 ----- ----- ----- -1.824 RESID 45 (A): ----- 0.630 ----- ----- ----- 0.250 RESID 46 (C): ----- 0.610 ----- ----- ----- -0.045 RESID 47 (W): ----- -0.267 ----- ----- ----- 0.690 RESID 48 (C): ----- 0.308 ----- ----- ----- 0.107 RESID 49 (T): ----- -0.110 ----- ----- ----- -0.770 RESID 50 (H): ----- -0.168 ----- ----- ----- 0.260 RESID 51 (L): ----- -0.012 ----- ----- ----- 0.661 RESID 52 (Y): ----- 0.186 ----- ----- ----- -0.548 RESID 53 (E): ----- -0.148 ----- ----- ----- 0.655 RESID 54 (Q): ----- -0.174 ----- ----- ----- 0.427 RESID 55 (A): ----- -0.650 ----- ----- ----- -0.811 RESID 56 (V): ----- -0.073 ----- ----- ----- 0.222 RESID 57 (V): ----- -0.102 ----- ----- ----- 0.347 RESID 58 (W): ----- -1.051 ----- ----- ----- -0.187 RESID 60 (L): ----- -2.298 ----- ----- ----- ----- RESID 61 (P): ----- -0.484 ----- ----- ----- ----- RESID 62 (N): ----- -0.147 ----- ----- ----- -0.146 RESID 63 (K): ----- 0.165 ----- ----- ----- -0.954 RESID 64 (T): ----- 0.167 ----- ----- ----- 0.228 RESID 65 (C): ----- -0.030 ----- ----- ----- 0.324 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.487 ppm Count: 54 Average Difference: 0.089 +/- 0.483 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: 0.541 ppm Count: 61 Average Difference: -0.089 +/- 0.539 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.932 -0.348 RESID 2 (E): H 7.952 7.952 8.474 -0.522 RESID 3 (G): H 7.196 7.196 7.321 -0.125 RESID 4 (Y): HA 4.936 4.936 4.665 0.271 RESID 4 (Y): H 9.143 9.143 7.850 1.293 RESID 5 (L): HA 4.602 4.602 4.590 0.012 RESID 5 (L): H 7.686 7.686 8.327 -0.641 RESID 6 (V): HA 5.219 5.219 3.899 1.320 RESID 6 (V): H 7.065 7.065 8.503 -1.438 RESID 7 (S): HA 4.877 4.877 4.346 0.531 RESID 7 (S): H 8.326 8.326 8.120 0.206 RESID 8 (K): HA 4.077 4.077 4.252 -0.175 RESID 8 (K): H 9.237 9.237 8.654 0.583 RESID 9 (S): HA 4.442 4.442 4.621 -0.179 RESID 9 (S): H 8.019 8.019 8.159 -0.140 RESID 10 (T): HA 4.529 4.529 4.713 -0.184 RESID 10 (T): H 7.628 7.628 8.172 -0.544 RESID 11 (G): H 8.414 8.414 8.022 0.392 RESID 12 (C): HA 4.979 4.979 4.542 0.437 RESID 12 (C): H 8.094 8.094 8.000 0.094 RESID 13 (K): HA 4.583 4.583 4.416 0.167 RESID 13 (K): H 8.301 8.301 8.638 -0.337 RESID 14 (Y): HA 4.701 4.701 4.766 -0.065 RESID 14 (Y): H 9.277 9.277 8.281 0.996 RESID 15 (E): HA 4.658 4.658 4.588 0.070 RESID 15 (E): H 8.299 8.299 8.653 -0.354 RESID 16 (C): HA 4.827 4.827 4.724 0.103 RESID 16 (C): H 8.164 8.164 8.516 -0.352 RESID 17 (L): H 8.495 8.495 8.643 -0.148 RESID 18 (K): H 8.450 8.450 7.965 0.485 RESID 19 (L): HA 3.637 3.637 4.582 -0.945 RESID 19 (L): H 8.235 8.235 8.408 -0.173 RESID 20 (G): H 9.046 9.046 8.677 0.369 RESID 21 (D): HA 4.625 4.625 4.876 -0.251 RESID 21 (D): H 8.512 8.512 7.959 0.553 RESID 22 (N): HA 4.840 4.840 4.830 0.010 RESID 22 (N): H 9.113 9.113 8.603 0.510 RESID 23 (D): HA 4.522 4.522 4.469 0.053 RESID 23 (D): H 9.011 9.011 8.937 0.074 RESID 24 (Y): HA 4.330 4.330 4.310 0.020 RESID 24 (Y): H 8.046 8.046 8.447 -0.401 RESID 25 (C): HA 4.215 4.215 4.448 -0.233 RESID 25 (C): H 8.202 8.202 7.741 0.461 RESID 26 (L): HA 3.715 3.715 4.061 -0.346 RESID 26 (L): H 8.233 8.233 8.842 -0.609 RESID 27 (R): HA 3.868 3.868 4.039 -0.171 RESID 27 (R): H 8.004 8.004 8.015 -0.011 RESID 28 (E): HA 3.866 3.866 4.661 -0.795 RESID 28 (E): H 8.338 8.338 7.630 0.708 RESID 29 (C): HA 4.338 4.338 4.363 -0.025 RESID 29 (C): H 8.662 8.662 8.284 0.378 RESID 30 (K): H 7.952 7.952 7.904 0.048 RESID 31 (Q): HA 3.903 3.903 4.082 -0.179 RESID 31 (Q): H 8.240 8.240 8.166 0.074 RESID 32 (Q): HA 4.109 4.109 4.101 0.008 RESID 32 (Q): H 7.605 7.605 7.670 -0.065 RESID 33 (Y): HA 4.958 4.958 4.714 0.244 RESID 33 (Y): H 8.270 8.270 8.245 0.025 RESID 34 (G): H 7.731 7.731 7.482 0.249 RESID 35 (K): HA 3.890 3.890 4.056 -0.166 RESID 35 (K): H 8.607 8.607 8.686 -0.079 RESID 36 (S): HA 4.490 4.490 4.425 0.065 RESID 36 (S): H 8.437 8.437 8.132 0.305 RESID 37 (S): HA 4.637 4.637 4.625 0.012 RESID 37 (S): H 7.873 7.873 7.698 0.175 RESID 38 (G): H 7.872 7.872 8.594 -0.722 RESID 39 (G): H 7.917 7.917 8.048 -0.131 RESID 40 (Y): HA 4.828 4.828 4.995 -0.167 RESID 40 (Y): H 8.940 8.940 9.294 -0.354 RESID 41 (C): HA 5.205 5.205 5.044 0.161 RESID 41 (C): H 9.285 9.285 8.604 0.681 RESID 42 (Y): HA 4.944 4.944 4.252 0.692 RESID 42 (Y): H 9.410 9.410 8.892 0.518 RESID 43 (A): HA 3.449 3.449 3.562 -0.113 RESID 43 (A): H 8.999 8.999 8.032 0.967 RESID 44 (F): HA 4.104 4.104 4.704 -0.600 RESID 44 (F): H 6.125 6.125 7.838 -1.713 RESID 45 (A): HA 5.471 5.471 4.895 0.576 RESID 45 (A): H 8.097 8.097 7.952 0.145 RESID 46 (C): HA 5.280 5.280 4.781 0.499 RESID 46 (C): H 8.704 8.704 9.004 -0.300 RESID 47 (W): HA 4.619 4.619 5.305 -0.686 RESID 47 (W): H 9.740 9.740 9.296 0.444 RESID 48 (C): HA 5.614 5.614 5.370 0.244 RESID 48 (C): H 8.635 8.635 8.745 -0.110 RESID 49 (T): HA 4.556 4.556 4.633 -0.077 RESID 49 (T): H 7.994 7.994 8.744 -0.750 RESID 50 (H): HA 4.087 4.087 4.131 -0.044 RESID 50 (H): H 8.919 8.919 8.857 0.062 RESID 51 (L): HA 4.239 4.239 4.201 0.038 RESID 51 (L): H 8.174 8.174 7.695 0.479 RESID 52 (Y): HA 4.555 4.555 4.224 0.331 RESID 52 (Y): H 7.970 7.970 8.254 -0.284 RESID 53 (E): HA 3.766 3.766 4.054 -0.288 RESID 53 (E): H 8.654 8.654 8.884 -0.230 RESID 54 (Q): HA 4.293 4.293 4.360 -0.067 RESID 54 (Q): H 7.763 7.763 7.930 -0.167 RESID 55 (A): HA 4.012 4.012 4.394 -0.382 RESID 55 (A): H 7.346 7.346 7.609 -0.263 RESID 56 (V): HA 4.136 4.136 4.235 -0.099 RESID 56 (V): H 8.561 8.561 8.183 0.378 RESID 57 (V): HA 4.610 4.610 4.533 0.077 RESID 57 (V): H 8.118 8.118 8.072 0.046 RESID 58 (W): HA 4.096 4.096 5.064 -0.968 RESID 58 (W): H 8.512 8.512 8.794 -0.282 RESID 60 (L): HA 1.828 1.828 4.370 -2.542 RESID 61 (P): HA 4.193 4.193 4.571 -0.378 RESID 62 (N): HA 4.634 4.634 4.759 -0.125 RESID 62 (N): H 8.233 8.233 7.724 0.509 RESID 63 (K): HA 4.573 4.573 4.226 0.347 RESID 63 (K): H 7.061 7.061 8.370 -1.309 RESID 64 (T): HA 4.431 4.431 4.515 -0.084 RESID 64 (T): H 8.457 8.457 7.978 0.479 RESID 65 (C): HA 4.718 4.718 4.732 -0.014 RESID 65 (C): H 8.852 8.852 8.509 0.343 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.125 RESID 4 (Y): ----- 0.271 ----- ----- ----- 1.293 RESID 5 (L): ----- 0.012 ----- ----- ----- -0.641 RESID 6 (V): ----- 1.320 ----- ----- ----- -1.438 RESID 7 (S): ----- 0.531 ----- ----- ----- 0.206 RESID 8 (K): ----- -0.175 ----- ----- ----- 0.583 RESID 9 (S): ----- -0.179 ----- ----- ----- -0.140 RESID 10 (T): ----- -0.184 ----- ----- ----- -0.544 RESID 11 (G): ----- ----- ----- ----- ----- 0.392 RESID 12 (C): ----- 0.437 ----- ----- ----- 0.094 RESID 13 (K): ----- 0.167 ----- ----- ----- -0.337 RESID 14 (Y): ----- -0.065 ----- ----- ----- 0.996 RESID 15 (E): ----- 0.070 ----- ----- ----- -0.354 RESID 16 (C): ----- 0.103 ----- ----- ----- -0.352 RESID 17 (L): ----- ----- ----- ----- ----- -0.148 RESID 18 (K): ----- ----- ----- ----- ----- 0.485 RESID 19 (L): ----- -0.945 ----- ----- ----- -0.173 RESID 20 (G): ----- ----- ----- ----- ----- 0.369 RESID 21 (D): ----- -0.251 ----- ----- ----- 0.553 RESID 22 (N): ----- 0.010 ----- ----- ----- 0.510 RESID 23 (D): ----- 0.053 ----- ----- ----- 0.074 RESID 24 (Y): ----- 0.020 ----- ----- ----- -0.401 RESID 25 (C): ----- -0.233 ----- ----- ----- 0.461 RESID 26 (L): ----- -0.346 ----- ----- ----- -0.609 RESID 27 (R): ----- -0.171 ----- ----- ----- -0.011 RESID 28 (E): ----- -0.795 ----- ----- ----- 0.708 RESID 29 (C): ----- -0.025 ----- ----- ----- 0.378 RESID 30 (K): ----- ----- ----- ----- ----- 0.048 RESID 31 (Q): ----- -0.179 ----- ----- ----- 0.074 RESID 32 (Q): ----- 0.008 ----- ----- ----- -0.065 RESID 33 (Y): ----- 0.244 ----- ----- ----- 0.025 RESID 34 (G): ----- ----- ----- ----- ----- 0.249 RESID 35 (K): ----- -0.166 ----- ----- ----- -0.079 RESID 36 (S): ----- 0.065 ----- ----- ----- 0.305 RESID 37 (S): ----- 0.012 ----- ----- ----- 0.175 RESID 38 (G): ----- ----- ----- ----- ----- -0.722 RESID 39 (G): ----- ----- ----- ----- ----- -0.131 RESID 40 (Y): ----- -0.167 ----- ----- ----- -0.354 RESID 41 (C): ----- 0.161 ----- ----- ----- 0.681 RESID 42 (Y): ----- 0.692 ----- ----- ----- 0.518 RESID 43 (A): ----- -0.113 ----- ----- ----- 0.967 RESID 44 (F): ----- -0.600 ----- ----- ----- -1.713 RESID 45 (A): ----- 0.576 ----- ----- ----- 0.145 RESID 46 (C): ----- 0.499 ----- ----- ----- -0.300 RESID 47 (W): ----- -0.686 ----- ----- ----- 0.444 RESID 48 (C): ----- 0.244 ----- ----- ----- -0.110 RESID 49 (T): ----- -0.077 ----- ----- ----- -0.750 RESID 50 (H): ----- -0.044 ----- ----- ----- 0.062 RESID 51 (L): ----- 0.038 ----- ----- ----- 0.479 RESID 52 (Y): ----- 0.331 ----- ----- ----- -0.284 RESID 53 (E): ----- -0.288 ----- ----- ----- -0.230 RESID 54 (Q): ----- -0.067 ----- ----- ----- -0.167 RESID 55 (A): ----- -0.382 ----- ----- ----- -0.263 RESID 56 (V): ----- -0.099 ----- ----- ----- 0.378 RESID 57 (V): ----- 0.077 ----- ----- ----- 0.046 RESID 58 (W): ----- -0.968 ----- ----- ----- -0.282 RESID 60 (L): ----- -2.542 ----- ----- ----- ----- RESID 61 (P): ----- -0.378 ----- ----- ----- ----- RESID 62 (N): ----- -0.125 ----- ----- ----- 0.509 RESID 63 (K): ----- 0.347 ----- ----- ----- -1.309 RESID 64 (T): ----- -0.084 ----- ----- ----- 0.479 RESID 65 (C): ----- -0.014 ----- ----- ----- 0.343 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: 54 Average Difference: 0.082 +/- 0.517 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 61 Average Difference: -0.008 +/- 0.554 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.150 0.434 RESID 2 (E): H 7.952 7.952 8.474 -0.522 RESID 3 (G): H 7.196 7.196 7.833 -0.637 RESID 4 (Y): HA 4.936 4.936 4.482 0.454 RESID 4 (Y): H 9.143 9.143 8.187 0.956 RESID 5 (L): HA 4.602 4.602 4.421 0.181 RESID 5 (L): H 7.686 7.686 7.998 -0.312 RESID 6 (V): HA 5.219 5.219 4.130 1.089 RESID 6 (V): H 7.065 7.065 7.976 -0.911 RESID 7 (S): HA 4.877 4.877 4.475 0.402 RESID 7 (S): H 8.326 8.326 8.139 0.187 RESID 8 (K): HA 4.077 4.077 4.088 -0.011 RESID 8 (K): H 9.237 9.237 8.918 0.319 RESID 9 (S): HA 4.442 4.442 4.589 -0.147 RESID 9 (S): H 8.019 8.019 8.711 -0.692 RESID 10 (T): HA 4.529 4.529 4.568 -0.039 RESID 10 (T): H 7.628 7.628 7.746 -0.118 RESID 11 (G): H 8.414 8.414 7.851 0.563 RESID 12 (C): HA 4.979 4.979 4.147 0.832 RESID 12 (C): H 8.094 8.094 7.544 0.550 RESID 13 (K): HA 4.583 4.583 4.426 0.157 RESID 13 (K): H 8.301 8.301 7.959 0.342 RESID 14 (Y): HA 4.701 4.701 4.559 0.142 RESID 14 (Y): H 9.277 9.277 8.667 0.610 RESID 15 (E): HA 4.658 4.658 4.716 -0.058 RESID 15 (E): H 8.299 8.299 8.242 0.057 RESID 16 (C): HA 4.827 4.827 4.392 0.435 RESID 16 (C): H 8.164 8.164 8.655 -0.491 RESID 17 (L): H 8.495 8.495 8.337 0.158 RESID 18 (K): H 8.450 8.450 7.952 0.498 RESID 19 (L): HA 3.637 3.637 4.486 -0.849 RESID 19 (L): H 8.235 8.235 8.072 0.163 RESID 20 (G): H 9.046 9.046 8.806 0.240 RESID 21 (D): HA 4.625 4.625 4.632 -0.007 RESID 21 (D): H 8.512 8.512 8.173 0.339 RESID 22 (N): HA 4.840 4.840 4.897 -0.057 RESID 22 (N): H 9.113 9.113 8.529 0.584 RESID 23 (D): HA 4.522 4.522 4.414 0.108 RESID 23 (D): H 9.011 9.011 8.507 0.504 RESID 24 (Y): HA 4.330 4.330 4.391 -0.061 RESID 24 (Y): H 8.046 8.046 7.994 0.052 RESID 25 (C): HA 4.215 4.215 4.357 -0.142 RESID 25 (C): H 8.202 8.202 7.768 0.434 RESID 26 (L): HA 3.715 3.715 4.066 -0.351 RESID 26 (L): H 8.233 8.233 8.862 -0.629 RESID 27 (R): HA 3.868 3.868 3.985 -0.117 RESID 27 (R): H 8.004 8.004 7.793 0.211 RESID 28 (E): HA 3.866 3.866 4.257 -0.391 RESID 28 (E): H 8.338 8.338 7.619 0.719 RESID 29 (C): HA 4.338 4.338 4.324 0.014 RESID 29 (C): H 8.662 8.662 8.464 0.198 RESID 30 (K): H 7.952 7.952 8.275 -0.323 RESID 31 (Q): HA 3.903 3.903 4.048 -0.145 RESID 31 (Q): H 8.240 8.240 7.803 0.437 RESID 32 (Q): HA 4.109 4.109 4.018 0.091 RESID 32 (Q): H 7.605 7.605 8.021 -0.416 RESID 33 (Y): HA 4.958 4.958 4.537 0.421 RESID 33 (Y): H 8.270 8.270 7.962 0.308 RESID 34 (G): H 7.731 7.731 7.891 -0.160 RESID 35 (K): HA 3.890 3.890 3.869 0.021 RESID 35 (K): H 8.607 8.607 8.645 -0.038 RESID 36 (S): HA 4.490 4.490 4.303 0.187 RESID 36 (S): H 8.437 8.437 8.194 0.243 RESID 37 (S): HA 4.637 4.637 4.697 -0.060 RESID 37 (S): H 7.873 7.873 7.760 0.113 RESID 38 (G): H 7.872 7.872 8.588 -0.716 RESID 39 (G): H 7.917 7.917 8.079 -0.162 RESID 40 (Y): HA 4.828 4.828 5.070 -0.242 RESID 40 (Y): H 8.940 8.940 8.929 0.011 RESID 41 (C): HA 5.205 5.205 4.877 0.328 RESID 41 (C): H 9.285 9.285 9.227 0.058 RESID 42 (Y): HA 4.944 4.944 4.312 0.632 RESID 42 (Y): H 9.410 9.410 8.915 0.495 RESID 43 (A): HA 3.449 3.449 4.379 -0.930 RESID 43 (A): H 8.999 8.999 8.039 0.960 RESID 44 (F): HA 4.104 4.104 4.893 -0.789 RESID 44 (F): H 6.125 6.125 7.638 -1.513 RESID 45 (A): HA 5.471 5.471 4.776 0.695 RESID 45 (A): H 8.097 8.097 7.454 0.643 RESID 46 (C): HA 5.280 5.280 4.971 0.309 RESID 46 (C): H 8.704 8.704 8.840 -0.136 RESID 47 (W): HA 4.619 4.619 5.103 -0.484 RESID 47 (W): H 9.740 9.740 9.235 0.505 RESID 48 (C): HA 5.614 5.614 5.275 0.339 RESID 48 (C): H 8.635 8.635 8.782 -0.147 RESID 49 (T): HA 4.556 4.556 4.846 -0.290 RESID 49 (T): H 7.994 7.994 8.658 -0.664 RESID 50 (H): HA 4.087 4.087 4.179 -0.092 RESID 50 (H): H 8.919 8.919 9.391 -0.472 RESID 51 (L): HA 4.239 4.239 4.263 -0.024 RESID 51 (L): H 8.174 8.174 7.678 0.496 RESID 52 (Y): HA 4.555 4.555 4.420 0.135 RESID 52 (Y): H 7.970 7.970 8.427 -0.457 RESID 53 (E): HA 3.766 3.766 3.944 -0.178 RESID 53 (E): H 8.654 8.654 7.568 1.086 RESID 54 (Q): HA 4.293 4.293 4.395 -0.102 RESID 54 (Q): H 7.763 7.763 7.948 -0.185 RESID 55 (A): HA 4.012 4.012 4.382 -0.370 RESID 55 (A): H 7.346 7.346 7.699 -0.353 RESID 56 (V): HA 4.136 4.136 4.398 -0.262 RESID 56 (V): H 8.561 8.561 8.495 0.066 RESID 57 (V): HA 4.610 4.610 4.903 -0.293 RESID 57 (V): H 8.118 8.118 8.225 -0.107 RESID 58 (W): HA 4.096 4.096 4.984 -0.888 RESID 58 (W): H 8.512 8.512 8.798 -0.286 RESID 60 (L): HA 1.828 1.828 4.215 -2.387 RESID 61 (P): HA 4.193 4.193 4.615 -0.422 RESID 62 (N): HA 4.634 4.634 4.733 -0.099 RESID 62 (N): H 8.233 8.233 8.654 -0.421 RESID 63 (K): HA 4.573 4.573 4.272 0.301 RESID 63 (K): H 7.061 7.061 7.631 -0.570 RESID 64 (T): HA 4.431 4.431 3.931 0.500 RESID 64 (T): H 8.457 8.457 7.664 0.793 RESID 65 (C): HA 4.718 4.718 4.649 0.069 RESID 65 (C): H 8.852 8.852 8.543 0.309 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.637 RESID 4 (Y): ----- 0.454 ----- ----- ----- 0.956 RESID 5 (L): ----- 0.181 ----- ----- ----- -0.312 RESID 6 (V): ----- 1.089 ----- ----- ----- -0.911 RESID 7 (S): ----- 0.402 ----- ----- ----- 0.187 RESID 8 (K): ----- -0.011 ----- ----- ----- 0.319 RESID 9 (S): ----- -0.147 ----- ----- ----- -0.692 RESID 10 (T): ----- -0.039 ----- ----- ----- -0.118 RESID 11 (G): ----- ----- ----- ----- ----- 0.563 RESID 12 (C): ----- 0.832 ----- ----- ----- 0.550 RESID 13 (K): ----- 0.157 ----- ----- ----- 0.342 RESID 14 (Y): ----- 0.142 ----- ----- ----- 0.610 RESID 15 (E): ----- -0.058 ----- ----- ----- 0.057 RESID 16 (C): ----- 0.435 ----- ----- ----- -0.491 RESID 17 (L): ----- ----- ----- ----- ----- 0.158 RESID 18 (K): ----- ----- ----- ----- ----- 0.498 RESID 19 (L): ----- -0.849 ----- ----- ----- 0.163 RESID 20 (G): ----- ----- ----- ----- ----- 0.240 RESID 21 (D): ----- -0.007 ----- ----- ----- 0.339 RESID 22 (N): ----- -0.057 ----- ----- ----- 0.584 RESID 23 (D): ----- 0.108 ----- ----- ----- 0.504 RESID 24 (Y): ----- -0.061 ----- ----- ----- 0.052 RESID 25 (C): ----- -0.142 ----- ----- ----- 0.434 RESID 26 (L): ----- -0.351 ----- ----- ----- -0.629 RESID 27 (R): ----- -0.117 ----- ----- ----- 0.211 RESID 28 (E): ----- -0.391 ----- ----- ----- 0.719 RESID 29 (C): ----- 0.014 ----- ----- ----- 0.198 RESID 30 (K): ----- ----- ----- ----- ----- -0.323 RESID 31 (Q): ----- -0.145 ----- ----- ----- 0.437 RESID 32 (Q): ----- 0.091 ----- ----- ----- -0.416 RESID 33 (Y): ----- 0.421 ----- ----- ----- 0.308 RESID 34 (G): ----- ----- ----- ----- ----- -0.160 RESID 35 (K): ----- 0.021 ----- ----- ----- -0.038 RESID 36 (S): ----- 0.187 ----- ----- ----- 0.243 RESID 37 (S): ----- -0.060 ----- ----- ----- 0.113 RESID 38 (G): ----- ----- ----- ----- ----- -0.716 RESID 39 (G): ----- ----- ----- ----- ----- -0.162 RESID 40 (Y): ----- -0.242 ----- ----- ----- 0.011 RESID 41 (C): ----- 0.328 ----- ----- ----- 0.058 RESID 42 (Y): ----- 0.632 ----- ----- ----- 0.495 RESID 43 (A): ----- -0.930 ----- ----- ----- 0.960 RESID 44 (F): ----- -0.789 ----- ----- ----- -1.513 RESID 45 (A): ----- 0.695 ----- ----- ----- 0.643 RESID 46 (C): ----- 0.309 ----- ----- ----- -0.136 RESID 47 (W): ----- -0.484 ----- ----- ----- 0.505 RESID 48 (C): ----- 0.339 ----- ----- ----- -0.147 RESID 49 (T): ----- -0.290 ----- ----- ----- -0.664 RESID 50 (H): ----- -0.092 ----- ----- ----- -0.472 RESID 51 (L): ----- -0.024 ----- ----- ----- 0.496 RESID 52 (Y): ----- 0.135 ----- ----- ----- -0.457 RESID 53 (E): ----- -0.178 ----- ----- ----- 1.086 RESID 54 (Q): ----- -0.102 ----- ----- ----- -0.185 RESID 55 (A): ----- -0.370 ----- ----- ----- -0.353 RESID 56 (V): ----- -0.262 ----- ----- ----- 0.066 RESID 57 (V): ----- -0.293 ----- ----- ----- -0.107 RESID 58 (W): ----- -0.888 ----- ----- ----- -0.286 RESID 60 (L): ----- -2.387 ----- ----- ----- ----- RESID 61 (P): ----- -0.422 ----- ----- ----- ----- RESID 62 (N): ----- -0.099 ----- ----- ----- -0.421 RESID 63 (K): ----- 0.301 ----- ----- ----- -0.570 RESID 64 (T): ----- 0.500 ----- ----- ----- 0.793 RESID 65 (C): ----- 0.069 ----- ----- ----- 0.309 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.518 ppm Count: 54 Average Difference: 0.037 +/- 0.521 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: 0.511 ppm Count: 61 Average Difference: -0.045 +/- 0.513 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.379 0.205 RESID 2 (E): H 7.952 7.952 8.019 -0.067 RESID 3 (G): H 7.196 7.196 7.253 -0.057 RESID 4 (Y): HA 4.936 4.936 5.049 -0.113 RESID 4 (Y): H 9.143 9.143 8.329 0.814 RESID 5 (L): HA 4.602 4.602 4.478 0.124 RESID 5 (L): H 7.686 7.686 8.535 -0.849 RESID 6 (V): HA 5.219 5.219 4.676 0.543 RESID 6 (V): H 7.065 7.065 8.583 -1.518 RESID 7 (S): HA 4.877 4.877 5.018 -0.141 RESID 7 (S): H 8.326 8.326 8.654 -0.328 RESID 8 (K): HA 4.077 4.077 4.167 -0.090 RESID 8 (K): H 9.237 9.237 8.781 0.456 RESID 9 (S): HA 4.442 4.442 4.381 0.061 RESID 9 (S): H 8.019 8.019 7.934 0.085 RESID 10 (T): HA 4.529 4.529 4.635 -0.106 RESID 10 (T): H 7.628 7.628 7.790 -0.162 RESID 11 (G): H 8.414 8.414 7.700 0.714 RESID 12 (C): HA 4.979 4.979 4.608 0.371 RESID 12 (C): H 8.094 8.094 8.345 -0.251 RESID 13 (K): HA 4.583 4.583 4.597 -0.014 RESID 13 (K): H 8.301 8.301 8.354 -0.053 RESID 14 (Y): HA 4.701 4.701 4.607 0.094 RESID 14 (Y): H 9.277 9.277 8.614 0.663 RESID 15 (E): HA 4.658 4.658 4.282 0.377 RESID 15 (E): H 8.299 8.299 8.268 0.031 RESID 16 (C): HA 4.827 4.827 4.741 0.086 RESID 16 (C): H 8.164 8.164 8.751 -0.587 RESID 17 (L): H 8.495 8.495 8.807 -0.312 RESID 18 (K): H 8.450 8.450 7.450 1.000 RESID 19 (L): HA 3.637 3.637 4.338 -0.701 RESID 19 (L): H 8.235 8.235 8.083 0.152 RESID 20 (G): H 9.046 9.046 8.729 0.317 RESID 21 (D): HA 4.625 4.625 4.765 -0.140 RESID 21 (D): H 8.512 8.512 8.148 0.364 RESID 22 (N): HA 4.840 4.840 4.886 -0.046 RESID 22 (N): H 9.113 9.113 8.673 0.440 RESID 23 (D): HA 4.522 4.522 4.345 0.177 RESID 23 (D): H 9.011 9.011 8.374 0.637 RESID 24 (Y): HA 4.330 4.330 4.476 -0.146 RESID 24 (Y): H 8.046 8.046 8.277 -0.231 RESID 25 (C): HA 4.215 4.215 4.534 -0.319 RESID 25 (C): H 8.202 8.202 8.162 0.039 RESID 26 (L): HA 3.715 3.715 4.162 -0.447 RESID 26 (L): H 8.233 8.233 8.012 0.221 RESID 27 (R): HA 3.868 3.868 4.050 -0.182 RESID 27 (R): H 8.004 8.004 8.394 -0.390 RESID 28 (E): HA 3.866 3.866 4.298 -0.432 RESID 28 (E): H 8.338 8.338 7.592 0.746 RESID 29 (C): HA 4.338 4.338 4.208 0.130 RESID 29 (C): H 8.662 8.662 8.372 0.290 RESID 30 (K): H 7.952 7.952 8.109 -0.157 RESID 31 (Q): HA 3.903 3.903 4.300 -0.397 RESID 31 (Q): H 8.240 8.240 7.524 0.716 RESID 32 (Q): HA 4.109 4.109 4.022 0.087 RESID 32 (Q): H 7.605 7.605 8.190 -0.585 RESID 33 (Y): HA 4.958 4.958 4.724 0.234 RESID 33 (Y): H 8.270 8.270 7.875 0.395 RESID 34 (G): H 7.731 7.731 7.687 0.044 RESID 35 (K): HA 3.890 3.890 4.036 -0.146 RESID 35 (K): H 8.607 8.607 8.649 -0.042 RESID 36 (S): HA 4.490 4.490 4.546 -0.056 RESID 36 (S): H 8.437 8.437 8.228 0.209 RESID 37 (S): HA 4.637 4.637 4.646 -0.009 RESID 37 (S): H 7.873 7.873 7.621 0.252 RESID 38 (G): H 7.872 7.872 8.711 -0.839 RESID 39 (G): H 7.917 7.917 8.079 -0.162 RESID 40 (Y): HA 4.828 4.828 5.173 -0.345 RESID 40 (Y): H 8.940 8.940 9.165 -0.225 RESID 41 (C): HA 5.205 5.205 4.979 0.226 RESID 41 (C): H 9.285 9.285 9.093 0.192 RESID 42 (Y): HA 4.944 4.944 3.497 1.447 RESID 42 (Y): H 9.410 9.410 7.806 1.604 RESID 43 (A): HA 3.449 3.449 4.238 -0.789 RESID 43 (A): H 8.999 8.999 7.127 1.872 RESID 44 (F): HA 4.104 4.104 4.168 -0.064 RESID 44 (F): H 6.125 6.125 7.585 -1.460 RESID 45 (A): HA 5.471 5.471 4.854 0.617 RESID 45 (A): H 8.097 8.097 7.429 0.668 RESID 46 (C): HA 5.280 5.280 5.031 0.249 RESID 46 (C): H 8.704 8.704 8.684 0.020 RESID 47 (W): HA 4.619 4.619 5.165 -0.546 RESID 47 (W): H 9.740 9.740 9.198 0.542 RESID 48 (C): HA 5.614 5.614 5.138 0.476 RESID 48 (C): H 8.635 8.635 8.730 -0.095 RESID 49 (T): HA 4.556 4.556 4.912 -0.356 RESID 49 (T): H 7.994 7.994 8.731 -0.737 RESID 50 (H): HA 4.087 4.087 4.206 -0.119 RESID 50 (H): H 8.919 8.919 8.981 -0.062 RESID 51 (L): HA 4.239 4.239 4.377 -0.138 RESID 51 (L): H 8.174 8.174 7.458 0.716 RESID 52 (Y): HA 4.555 4.555 4.454 0.101 RESID 52 (Y): H 7.970 7.970 8.784 -0.814 RESID 53 (E): HA 3.766 3.766 4.025 -0.259 RESID 53 (E): H 8.654 8.654 7.853 0.801 RESID 54 (Q): HA 4.293 4.293 4.538 -0.245 RESID 54 (Q): H 7.763 7.763 8.154 -0.391 RESID 55 (A): HA 4.012 4.012 4.210 -0.198 RESID 55 (A): H 7.346 7.346 7.687 -0.341 RESID 56 (V): HA 4.136 4.136 4.285 -0.149 RESID 56 (V): H 8.561 8.561 7.698 0.863 RESID 57 (V): HA 4.610 4.610 4.810 -0.200 RESID 57 (V): H 8.118 8.118 7.820 0.298 RESID 58 (W): HA 4.096 4.096 5.168 -1.072 RESID 58 (W): H 8.512 8.512 8.691 -0.179 RESID 60 (L): HA 1.828 1.828 4.869 -3.041 RESID 61 (P): HA 4.193 4.193 4.942 -0.749 RESID 62 (N): HA 4.634 4.634 4.798 -0.164 RESID 62 (N): H 8.233 8.233 8.073 0.160 RESID 63 (K): HA 4.573 4.573 4.460 0.113 RESID 63 (K): H 7.061 7.061 7.658 -0.597 RESID 64 (T): HA 4.431 4.431 3.317 1.114 RESID 64 (T): H 8.457 8.457 8.005 0.452 RESID 65 (C): HA 4.718 4.718 4.464 0.254 RESID 65 (C): H 8.852 8.852 8.401 0.451 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.057 RESID 4 (Y): ----- -0.113 ----- ----- ----- 0.814 RESID 5 (L): ----- 0.124 ----- ----- ----- -0.849 RESID 6 (V): ----- 0.543 ----- ----- ----- -1.518 RESID 7 (S): ----- -0.141 ----- ----- ----- -0.328 RESID 8 (K): ----- -0.090 ----- ----- ----- 0.456 RESID 9 (S): ----- 0.061 ----- ----- ----- 0.085 RESID 10 (T): ----- -0.106 ----- ----- ----- -0.162 RESID 11 (G): ----- ----- ----- ----- ----- 0.714 RESID 12 (C): ----- 0.371 ----- ----- ----- -0.251 RESID 13 (K): ----- -0.014 ----- ----- ----- -0.053 RESID 14 (Y): ----- 0.094 ----- ----- ----- 0.663 RESID 15 (E): ----- 0.377 ----- ----- ----- 0.031 RESID 16 (C): ----- 0.086 ----- ----- ----- -0.587 RESID 17 (L): ----- ----- ----- ----- ----- -0.312 RESID 18 (K): ----- ----- ----- ----- ----- 1.000 RESID 19 (L): ----- -0.701 ----- ----- ----- 0.152 RESID 20 (G): ----- ----- ----- ----- ----- 0.317 RESID 21 (D): ----- -0.140 ----- ----- ----- 0.364 RESID 22 (N): ----- -0.046 ----- ----- ----- 0.440 RESID 23 (D): ----- 0.177 ----- ----- ----- 0.637 RESID 24 (Y): ----- -0.146 ----- ----- ----- -0.231 RESID 25 (C): ----- -0.319 ----- ----- ----- 0.039 RESID 26 (L): ----- -0.447 ----- ----- ----- 0.221 RESID 27 (R): ----- -0.182 ----- ----- ----- -0.390 RESID 28 (E): ----- -0.432 ----- ----- ----- 0.746 RESID 29 (C): ----- 0.130 ----- ----- ----- 0.290 RESID 30 (K): ----- ----- ----- ----- ----- -0.157 RESID 31 (Q): ----- -0.397 ----- ----- ----- 0.716 RESID 32 (Q): ----- 0.087 ----- ----- ----- -0.585 RESID 33 (Y): ----- 0.234 ----- ----- ----- 0.395 RESID 34 (G): ----- ----- ----- ----- ----- 0.044 RESID 35 (K): ----- -0.146 ----- ----- ----- -0.042 RESID 36 (S): ----- -0.056 ----- ----- ----- 0.209 RESID 37 (S): ----- -0.009 ----- ----- ----- 0.252 RESID 38 (G): ----- ----- ----- ----- ----- -0.839 RESID 39 (G): ----- ----- ----- ----- ----- -0.162 RESID 40 (Y): ----- -0.345 ----- ----- ----- -0.225 RESID 41 (C): ----- 0.226 ----- ----- ----- 0.192 RESID 42 (Y): ----- 1.447 ----- ----- ----- 1.604 RESID 43 (A): ----- -0.789 ----- ----- ----- 1.872 RESID 44 (F): ----- -0.064 ----- ----- ----- -1.460 RESID 45 (A): ----- 0.617 ----- ----- ----- 0.668 RESID 46 (C): ----- 0.249 ----- ----- ----- 0.020 RESID 47 (W): ----- -0.546 ----- ----- ----- 0.542 RESID 48 (C): ----- 0.476 ----- ----- ----- -0.095 RESID 49 (T): ----- -0.356 ----- ----- ----- -0.737 RESID 50 (H): ----- -0.119 ----- ----- ----- -0.062 RESID 51 (L): ----- -0.138 ----- ----- ----- 0.716 RESID 52 (Y): ----- 0.101 ----- ----- ----- -0.814 RESID 53 (E): ----- -0.259 ----- ----- ----- 0.801 RESID 54 (Q): ----- -0.245 ----- ----- ----- -0.391 RESID 55 (A): ----- -0.198 ----- ----- ----- -0.341 RESID 56 (V): ----- -0.149 ----- ----- ----- 0.863 RESID 57 (V): ----- -0.200 ----- ----- ----- 0.298 RESID 58 (W): ----- -1.072 ----- ----- ----- -0.179 RESID 60 (L): ----- -3.041 ----- ----- ----- ----- RESID 61 (P): ----- -0.749 ----- ----- ----- ----- RESID 62 (N): ----- -0.164 ----- ----- ----- 0.160 RESID 63 (K): ----- 0.113 ----- ----- ----- -0.597 RESID 64 (T): ----- 1.114 ----- ----- ----- 0.452 RESID 65 (C): ----- 0.254 ----- ----- ----- 0.451 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.587 ppm Count: 54 Average Difference: 0.090 +/- 0.586 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: 0.620 ppm Count: 61 Average Difference: -0.094 +/- 0.618 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.232 -0.648 RESID 2 (E): H 7.952 7.952 8.557 -0.605 RESID 3 (G): H 7.196 7.196 7.983 -0.787 RESID 4 (Y): HA 4.936 4.936 4.425 0.511 RESID 4 (Y): H 9.143 9.143 8.329 0.814 RESID 5 (L): HA 4.602 4.602 4.496 0.106 RESID 5 (L): H 7.686 7.686 7.341 0.345 RESID 6 (V): HA 5.219 5.219 4.752 0.467 RESID 6 (V): H 7.065 7.065 7.754 -0.689 RESID 7 (S): HA 4.877 4.877 4.853 0.024 RESID 7 (S): H 8.326 8.326 7.988 0.338 RESID 8 (K): HA 4.077 4.077 4.131 -0.054 RESID 8 (K): H 9.237 9.237 8.841 0.396 RESID 9 (S): HA 4.442 4.442 4.530 -0.088 RESID 9 (S): H 8.019 8.019 7.962 0.057 RESID 10 (T): HA 4.529 4.529 4.622 -0.093 RESID 10 (T): H 7.628 7.628 8.038 -0.410 RESID 11 (G): H 8.414 8.414 7.606 0.808 RESID 12 (C): HA 4.979 4.979 4.540 0.439 RESID 12 (C): H 8.094 8.094 8.395 -0.301 RESID 13 (K): HA 4.583 4.583 4.386 0.197 RESID 13 (K): H 8.301 8.301 8.394 -0.093 RESID 14 (Y): HA 4.701 4.701 4.673 0.028 RESID 14 (Y): H 9.277 9.277 8.603 0.674 RESID 15 (E): HA 4.658 4.658 4.559 0.099 RESID 15 (E): H 8.299 8.299 8.669 -0.370 RESID 16 (C): HA 4.827 4.827 4.690 0.137 RESID 16 (C): H 8.164 8.164 8.912 -0.748 RESID 17 (L): H 8.495 8.495 8.513 -0.018 RESID 18 (K): H 8.450 8.450 7.546 0.904 RESID 19 (L): HA 3.637 3.637 4.331 -0.694 RESID 19 (L): H 8.235 8.235 8.477 -0.242 RESID 20 (G): H 9.046 9.046 8.438 0.608 RESID 21 (D): HA 4.625 4.625 4.712 -0.087 RESID 21 (D): H 8.512 8.512 7.892 0.620 RESID 22 (N): HA 4.840 4.840 4.866 -0.026 RESID 22 (N): H 9.113 9.113 8.725 0.388 RESID 23 (D): HA 4.522 4.522 4.424 0.098 RESID 23 (D): H 9.011 9.011 8.672 0.339 RESID 24 (Y): HA 4.330 4.330 4.495 -0.165 RESID 24 (Y): H 8.046 8.046 8.162 -0.116 RESID 25 (C): HA 4.215 4.215 4.078 0.137 RESID 25 (C): H 8.202 8.202 8.605 -0.403 RESID 26 (L): HA 3.715 3.715 3.964 -0.249 RESID 26 (L): H 8.233 8.233 7.909 0.324 RESID 27 (R): HA 3.868 3.868 3.957 -0.089 RESID 27 (R): H 8.004 8.004 8.117 -0.113 RESID 28 (E): HA 3.866 3.866 3.972 -0.106 RESID 28 (E): H 8.338 8.338 7.768 0.570 RESID 29 (C): HA 4.338 4.338 4.079 0.259 RESID 29 (C): H 8.662 8.662 8.218 0.444 RESID 30 (K): H 7.952 7.952 8.019 -0.067 RESID 31 (Q): HA 3.903 3.903 3.969 -0.066 RESID 31 (Q): H 8.240 8.240 8.102 0.138 RESID 32 (Q): HA 4.109 4.109 4.010 0.099 RESID 32 (Q): H 7.605 7.605 7.470 0.135 RESID 33 (Y): HA 4.958 4.958 4.619 0.339 RESID 33 (Y): H 8.270 8.270 7.959 0.311 RESID 34 (G): H 7.731 7.731 7.436 0.295 RESID 35 (K): HA 3.890 3.890 3.996 -0.106 RESID 35 (K): H 8.607 8.607 8.654 -0.047 RESID 36 (S): HA 4.490 4.490 4.336 0.154 RESID 36 (S): H 8.437 8.437 8.198 0.239 RESID 37 (S): HA 4.637 4.637 4.637 -0.000 RESID 37 (S): H 7.873 7.873 7.652 0.221 RESID 38 (G): H 7.872 7.872 8.714 -0.842 RESID 39 (G): H 7.917 7.917 7.812 0.105 RESID 40 (Y): HA 4.828 4.828 5.157 -0.329 RESID 40 (Y): H 8.940 8.940 8.588 0.352 RESID 41 (C): HA 5.205 5.205 4.862 0.343 RESID 41 (C): H 9.285 9.285 8.912 0.373 RESID 42 (Y): HA 4.944 4.944 4.583 0.361 RESID 42 (Y): H 9.410 9.410 9.372 0.038 RESID 43 (A): HA 3.449 3.449 4.195 -0.746 RESID 43 (A): H 8.999 8.999 8.356 0.643 RESID 44 (F): HA 4.104 4.104 3.975 0.129 RESID 44 (F): H 6.125 6.125 7.875 -1.750 RESID 45 (A): HA 5.471 5.471 4.736 0.735 RESID 45 (A): H 8.097 8.097 7.760 0.337 RESID 46 (C): HA 5.280 5.280 4.761 0.519 RESID 46 (C): H 8.704 8.704 8.987 -0.283 RESID 47 (W): HA 4.619 4.619 4.976 -0.357 RESID 47 (W): H 9.740 9.740 9.255 0.485 RESID 48 (C): HA 5.614 5.614 5.224 0.390 RESID 48 (C): H 8.635 8.635 8.568 0.067 RESID 49 (T): HA 4.556 4.556 4.845 -0.289 RESID 49 (T): H 7.994 7.994 8.571 -0.577 RESID 50 (H): HA 4.087 4.087 4.140 -0.053 RESID 50 (H): H 8.919 8.919 8.608 0.311 RESID 51 (L): HA 4.239 4.239 4.416 -0.177 RESID 51 (L): H 8.174 8.174 7.616 0.558 RESID 52 (Y): HA 4.555 4.555 4.647 -0.092 RESID 52 (Y): H 7.970 7.970 8.227 -0.257 RESID 53 (E): HA 3.766 3.766 4.049 -0.283 RESID 53 (E): H 8.654 8.654 8.852 -0.199 RESID 54 (Q): HA 4.293 4.293 4.432 -0.139 RESID 54 (Q): H 7.763 7.763 7.926 -0.163 RESID 55 (A): HA 4.012 4.012 4.307 -0.295 RESID 55 (A): H 7.346 7.346 7.566 -0.220 RESID 56 (V): HA 4.136 4.136 4.189 -0.053 RESID 56 (V): H 8.561 8.561 8.665 -0.104 RESID 57 (V): HA 4.610 4.610 4.188 0.422 RESID 57 (V): H 8.118 8.118 7.000 1.118 RESID 58 (W): HA 4.096 4.096 5.042 -0.946 RESID 58 (W): H 8.512 8.512 8.509 0.003 RESID 60 (L): HA 1.828 1.828 4.563 -2.735 RESID 61 (P): HA 4.193 4.193 4.601 -0.408 RESID 62 (N): HA 4.634 4.634 4.713 -0.079 RESID 62 (N): H 8.233 8.233 8.059 0.174 RESID 63 (K): HA 4.573 4.573 4.456 0.117 RESID 63 (K): H 7.061 7.061 7.621 -0.560 RESID 64 (T): HA 4.431 4.431 4.305 0.126 RESID 64 (T): H 8.457 8.457 8.302 0.155 RESID 65 (C): HA 4.718 4.718 4.454 0.264 RESID 65 (C): H 8.852 8.852 8.848 0.004 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.787 RESID 4 (Y): ----- 0.511 ----- ----- ----- 0.814 RESID 5 (L): ----- 0.106 ----- ----- ----- 0.345 RESID 6 (V): ----- 0.467 ----- ----- ----- -0.689 RESID 7 (S): ----- 0.024 ----- ----- ----- 0.338 RESID 8 (K): ----- -0.054 ----- ----- ----- 0.396 RESID 9 (S): ----- -0.088 ----- ----- ----- 0.057 RESID 10 (T): ----- -0.093 ----- ----- ----- -0.410 RESID 11 (G): ----- ----- ----- ----- ----- 0.808 RESID 12 (C): ----- 0.439 ----- ----- ----- -0.301 RESID 13 (K): ----- 0.197 ----- ----- ----- -0.093 RESID 14 (Y): ----- 0.028 ----- ----- ----- 0.674 RESID 15 (E): ----- 0.099 ----- ----- ----- -0.370 RESID 16 (C): ----- 0.137 ----- ----- ----- -0.748 RESID 17 (L): ----- ----- ----- ----- ----- -0.018 RESID 18 (K): ----- ----- ----- ----- ----- 0.904 RESID 19 (L): ----- -0.694 ----- ----- ----- -0.242 RESID 20 (G): ----- ----- ----- ----- ----- 0.608 RESID 21 (D): ----- -0.087 ----- ----- ----- 0.620 RESID 22 (N): ----- -0.026 ----- ----- ----- 0.388 RESID 23 (D): ----- 0.098 ----- ----- ----- 0.339 RESID 24 (Y): ----- -0.165 ----- ----- ----- -0.116 RESID 25 (C): ----- 0.137 ----- ----- ----- -0.403 RESID 26 (L): ----- -0.249 ----- ----- ----- 0.324 RESID 27 (R): ----- -0.089 ----- ----- ----- -0.113 RESID 28 (E): ----- -0.106 ----- ----- ----- 0.570 RESID 29 (C): ----- 0.259 ----- ----- ----- 0.444 RESID 30 (K): ----- ----- ----- ----- ----- -0.067 RESID 31 (Q): ----- -0.066 ----- ----- ----- 0.138 RESID 32 (Q): ----- 0.099 ----- ----- ----- 0.135 RESID 33 (Y): ----- 0.339 ----- ----- ----- 0.311 RESID 34 (G): ----- ----- ----- ----- ----- 0.295 RESID 35 (K): ----- -0.106 ----- ----- ----- -0.047 RESID 36 (S): ----- 0.154 ----- ----- ----- 0.239 RESID 37 (S): ----- -0.000 ----- ----- ----- 0.221 RESID 38 (G): ----- ----- ----- ----- ----- -0.842 RESID 39 (G): ----- ----- ----- ----- ----- 0.105 RESID 40 (Y): ----- -0.329 ----- ----- ----- 0.352 RESID 41 (C): ----- 0.343 ----- ----- ----- 0.373 RESID 42 (Y): ----- 0.361 ----- ----- ----- 0.038 RESID 43 (A): ----- -0.746 ----- ----- ----- 0.643 RESID 44 (F): ----- 0.129 ----- ----- ----- -1.750 RESID 45 (A): ----- 0.735 ----- ----- ----- 0.337 RESID 46 (C): ----- 0.519 ----- ----- ----- -0.283 RESID 47 (W): ----- -0.357 ----- ----- ----- 0.485 RESID 48 (C): ----- 0.390 ----- ----- ----- 0.067 RESID 49 (T): ----- -0.289 ----- ----- ----- -0.577 RESID 50 (H): ----- -0.053 ----- ----- ----- 0.311 RESID 51 (L): ----- -0.177 ----- ----- ----- 0.558 RESID 52 (Y): ----- -0.092 ----- ----- ----- -0.257 RESID 53 (E): ----- -0.283 ----- ----- ----- -0.199 RESID 54 (Q): ----- -0.139 ----- ----- ----- -0.163 RESID 55 (A): ----- -0.295 ----- ----- ----- -0.220 RESID 56 (V): ----- -0.053 ----- ----- ----- -0.104 RESID 57 (V): ----- 0.422 ----- ----- ----- 1.118 RESID 58 (W): ----- -0.946 ----- ----- ----- 0.003 RESID 60 (L): ----- -2.735 ----- ----- ----- ----- RESID 61 (P): ----- -0.408 ----- ----- ----- ----- RESID 62 (N): ----- -0.079 ----- ----- ----- 0.174 RESID 63 (K): ----- 0.117 ----- ----- ----- -0.560 RESID 64 (T): ----- 0.126 ----- ----- ----- 0.155 RESID 65 (C): ----- 0.264 ----- ----- ----- 0.004 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.494 ppm Count: 54 Average Difference: 0.055 +/- 0.496 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: 0.497 ppm Count: 61 Average Difference: -0.061 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.169 -0.585 RESID 2 (E): H 7.952 7.952 8.597 -0.645 RESID 3 (G): H 7.196 7.196 7.949 -0.753 RESID 4 (Y): HA 4.936 4.936 4.370 0.566 RESID 4 (Y): H 9.143 9.143 8.296 0.847 RESID 5 (L): HA 4.602 4.602 4.189 0.413 RESID 5 (L): H 7.686 7.686 7.529 0.157 RESID 6 (V): HA 5.219 5.219 4.350 0.869 RESID 6 (V): H 7.065 7.065 8.165 -1.100 RESID 7 (S): HA 4.877 4.877 4.751 0.126 RESID 7 (S): H 8.326 8.326 8.682 -0.356 RESID 8 (K): HA 4.077 4.077 4.130 -0.053 RESID 8 (K): H 9.237 9.237 9.149 0.088 RESID 9 (S): HA 4.442 4.442 4.534 -0.092 RESID 9 (S): H 8.019 8.019 8.469 -0.450 RESID 10 (T): HA 4.529 4.529 4.637 -0.108 RESID 10 (T): H 7.628 7.628 7.538 0.090 RESID 11 (G): H 8.414 8.414 7.841 0.573 RESID 12 (C): HA 4.979 4.979 4.240 0.739 RESID 12 (C): H 8.094 8.094 8.431 -0.337 RESID 13 (K): HA 4.583 4.583 4.774 -0.191 RESID 13 (K): H 8.301 8.301 8.507 -0.206 RESID 14 (Y): HA 4.701 4.701 4.933 -0.232 RESID 14 (Y): H 9.277 9.277 8.306 0.971 RESID 15 (E): HA 4.658 4.658 4.385 0.273 RESID 15 (E): H 8.299 8.299 8.563 -0.264 RESID 16 (C): HA 4.827 4.827 4.614 0.213 RESID 16 (C): H 8.164 8.164 8.512 -0.348 RESID 17 (L): H 8.495 8.495 8.412 0.083 RESID 18 (K): H 8.450 8.450 7.534 0.916 RESID 19 (L): HA 3.637 3.637 4.597 -0.960 RESID 19 (L): H 8.235 8.235 8.427 -0.192 RESID 20 (G): H 9.046 9.046 8.779 0.267 RESID 21 (D): HA 4.625 4.625 4.814 -0.189 RESID 21 (D): H 8.512 8.512 7.811 0.701 RESID 22 (N): HA 4.840 4.840 4.949 -0.109 RESID 22 (N): H 9.113 9.113 8.564 0.549 RESID 23 (D): HA 4.522 4.522 4.370 0.152 RESID 23 (D): H 9.011 9.011 7.942 1.069 RESID 24 (Y): HA 4.330 4.330 4.251 0.079 RESID 24 (Y): H 8.046 8.046 8.374 -0.328 RESID 25 (C): HA 4.215 4.215 4.354 -0.139 RESID 25 (C): H 8.202 8.202 7.804 0.398 RESID 26 (L): HA 3.715 3.715 3.965 -0.250 RESID 26 (L): H 8.233 8.233 8.700 -0.467 RESID 27 (R): HA 3.868 3.868 3.856 0.012 RESID 27 (R): H 8.004 8.004 8.103 -0.099 RESID 28 (E): HA 3.866 3.866 4.023 -0.157 RESID 28 (E): H 8.338 8.338 7.547 0.791 RESID 29 (C): HA 4.338 4.338 4.172 0.166 RESID 29 (C): H 8.662 8.662 8.024 0.638 RESID 30 (K): H 7.952 7.952 8.269 -0.317 RESID 31 (Q): HA 3.903 3.903 4.032 -0.129 RESID 31 (Q): H 8.240 8.240 7.409 0.831 RESID 32 (Q): HA 4.109 4.109 3.929 0.180 RESID 32 (Q): H 7.605 7.605 7.502 0.103 RESID 33 (Y): HA 4.958 4.958 4.647 0.311 RESID 33 (Y): H 8.270 8.270 7.740 0.530 RESID 34 (G): H 7.731 7.731 7.430 0.301 RESID 35 (K): HA 3.890 3.890 4.038 -0.148 RESID 35 (K): H 8.607 8.607 8.781 -0.174 RESID 36 (S): HA 4.490 4.490 4.316 0.174 RESID 36 (S): H 8.437 8.437 8.040 0.397 RESID 37 (S): HA 4.637 4.637 4.562 0.075 RESID 37 (S): H 7.873 7.873 7.661 0.212 RESID 38 (G): H 7.872 7.872 8.445 -0.573 RESID 39 (G): H 7.917 7.917 8.074 -0.157 RESID 40 (Y): HA 4.828 4.828 5.112 -0.284 RESID 40 (Y): H 8.940 8.940 8.873 0.067 RESID 41 (C): HA 5.205 5.205 5.262 -0.057 RESID 41 (C): H 9.285 9.285 9.226 0.059 RESID 42 (Y): HA 4.944 4.944 4.395 0.549 RESID 42 (Y): H 9.410 9.410 8.038 1.372 RESID 43 (A): HA 3.449 3.449 4.018 -0.569 RESID 43 (A): H 8.999 8.999 6.870 2.129 RESID 44 (F): HA 4.104 4.104 3.985 0.119 RESID 44 (F): H 6.125 6.125 8.180 -2.055 RESID 45 (A): HA 5.471 5.471 4.632 0.839 RESID 45 (A): H 8.097 8.097 7.352 0.745 RESID 46 (C): HA 5.280 5.280 4.710 0.570 RESID 46 (C): H 8.704 8.704 9.222 -0.518 RESID 47 (W): HA 4.619 4.619 5.167 -0.548 RESID 47 (W): H 9.740 9.740 9.048 0.692 RESID 48 (C): HA 5.614 5.614 5.427 0.187 RESID 48 (C): H 8.635 8.635 8.569 0.066 RESID 49 (T): HA 4.556 4.556 4.911 -0.355 RESID 49 (T): H 7.994 7.994 8.781 -0.787 RESID 50 (H): HA 4.087 4.087 4.192 -0.105 RESID 50 (H): H 8.919 8.919 8.862 0.057 RESID 51 (L): HA 4.239 4.239 4.201 0.038 RESID 51 (L): H 8.174 8.174 7.533 0.641 RESID 52 (Y): HA 4.555 4.555 4.567 -0.012 RESID 52 (Y): H 7.970 7.970 8.615 -0.645 RESID 53 (E): HA 3.766 3.766 3.745 0.021 RESID 53 (E): H 8.654 8.654 7.823 0.831 RESID 54 (Q): HA 4.293 4.293 4.256 0.037 RESID 54 (Q): H 7.763 7.763 8.014 -0.251 RESID 55 (A): HA 4.012 4.012 3.633 0.379 RESID 55 (A): H 7.346 7.346 7.580 -0.234 RESID 56 (V): HA 4.136 4.136 4.256 -0.120 RESID 56 (V): H 8.561 8.561 7.329 1.232 RESID 57 (V): HA 4.610 4.610 4.753 -0.143 RESID 57 (V): H 8.118 8.118 8.066 0.052 RESID 58 (W): HA 4.096 4.096 4.930 -0.834 RESID 58 (W): H 8.512 8.512 8.528 -0.016 RESID 60 (L): HA 1.828 1.828 4.698 -2.870 RESID 61 (P): HA 4.193 4.193 4.477 -0.284 RESID 62 (N): HA 4.634 4.634 4.727 -0.093 RESID 62 (N): H 8.233 8.233 8.455 -0.222 RESID 63 (K): HA 4.573 4.573 4.272 0.301 RESID 63 (K): H 7.061 7.061 8.066 -1.005 RESID 64 (T): HA 4.431 4.431 4.178 0.253 RESID 64 (T): H 8.457 8.457 8.233 0.224 RESID 65 (C): HA 4.718 4.718 4.760 -0.042 RESID 65 (C): H 8.852 8.852 8.900 -0.048 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.753 RESID 4 (Y): ----- 0.566 ----- ----- ----- 0.847 RESID 5 (L): ----- 0.413 ----- ----- ----- 0.157 RESID 6 (V): ----- 0.869 ----- ----- ----- -1.100 RESID 7 (S): ----- 0.126 ----- ----- ----- -0.356 RESID 8 (K): ----- -0.053 ----- ----- ----- 0.088 RESID 9 (S): ----- -0.092 ----- ----- ----- -0.450 RESID 10 (T): ----- -0.108 ----- ----- ----- 0.090 RESID 11 (G): ----- ----- ----- ----- ----- 0.573 RESID 12 (C): ----- 0.739 ----- ----- ----- -0.337 RESID 13 (K): ----- -0.191 ----- ----- ----- -0.206 RESID 14 (Y): ----- -0.232 ----- ----- ----- 0.971 RESID 15 (E): ----- 0.273 ----- ----- ----- -0.264 RESID 16 (C): ----- 0.213 ----- ----- ----- -0.348 RESID 17 (L): ----- ----- ----- ----- ----- 0.083 RESID 18 (K): ----- ----- ----- ----- ----- 0.916 RESID 19 (L): ----- -0.960 ----- ----- ----- -0.192 RESID 20 (G): ----- ----- ----- ----- ----- 0.267 RESID 21 (D): ----- -0.189 ----- ----- ----- 0.701 RESID 22 (N): ----- -0.109 ----- ----- ----- 0.549 RESID 23 (D): ----- 0.152 ----- ----- ----- 1.069 RESID 24 (Y): ----- 0.079 ----- ----- ----- -0.328 RESID 25 (C): ----- -0.139 ----- ----- ----- 0.398 RESID 26 (L): ----- -0.250 ----- ----- ----- -0.467 RESID 27 (R): ----- 0.012 ----- ----- ----- -0.099 RESID 28 (E): ----- -0.157 ----- ----- ----- 0.791 RESID 29 (C): ----- 0.166 ----- ----- ----- 0.638 RESID 30 (K): ----- ----- ----- ----- ----- -0.317 RESID 31 (Q): ----- -0.129 ----- ----- ----- 0.831 RESID 32 (Q): ----- 0.180 ----- ----- ----- 0.103 RESID 33 (Y): ----- 0.311 ----- ----- ----- 0.530 RESID 34 (G): ----- ----- ----- ----- ----- 0.301 RESID 35 (K): ----- -0.148 ----- ----- ----- -0.174 RESID 36 (S): ----- 0.174 ----- ----- ----- 0.397 RESID 37 (S): ----- 0.075 ----- ----- ----- 0.212 RESID 38 (G): ----- ----- ----- ----- ----- -0.573 RESID 39 (G): ----- ----- ----- ----- ----- -0.157 RESID 40 (Y): ----- -0.284 ----- ----- ----- 0.067 RESID 41 (C): ----- -0.057 ----- ----- ----- 0.059 RESID 42 (Y): ----- 0.549 ----- ----- ----- 1.372 RESID 43 (A): ----- -0.569 ----- ----- ----- 2.129 RESID 44 (F): ----- 0.119 ----- ----- ----- -2.055 RESID 45 (A): ----- 0.839 ----- ----- ----- 0.745 RESID 46 (C): ----- 0.570 ----- ----- ----- -0.518 RESID 47 (W): ----- -0.548 ----- ----- ----- 0.692 RESID 48 (C): ----- 0.187 ----- ----- ----- 0.066 RESID 49 (T): ----- -0.355 ----- ----- ----- -0.787 RESID 50 (H): ----- -0.105 ----- ----- ----- 0.057 RESID 51 (L): ----- 0.038 ----- ----- ----- 0.641 RESID 52 (Y): ----- -0.012 ----- ----- ----- -0.645 RESID 53 (E): ----- 0.021 ----- ----- ----- 0.831 RESID 54 (Q): ----- 0.037 ----- ----- ----- -0.251 RESID 55 (A): ----- 0.379 ----- ----- ----- -0.234 RESID 56 (V): ----- -0.120 ----- ----- ----- 1.232 RESID 57 (V): ----- -0.143 ----- ----- ----- 0.052 RESID 58 (W): ----- -0.834 ----- ----- ----- -0.016 RESID 60 (L): ----- -2.870 ----- ----- ----- ----- RESID 61 (P): ----- -0.284 ----- ----- ----- ----- RESID 62 (N): ----- -0.093 ----- ----- ----- -0.222 RESID 63 (K): ----- 0.301 ----- ----- ----- -1.005 RESID 64 (T): ----- 0.253 ----- ----- ----- 0.224 RESID 65 (C): ----- -0.042 ----- ----- ----- -0.048 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.532 ppm Count: 54 Average Difference: 0.037 +/- 0.536 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: 0.676 ppm Count: 61 Average Difference: -0.101 +/- 0.675 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.411 -0.827 RESID 2 (E): H 7.952 7.952 8.297 -0.345 RESID 3 (G): H 7.196 7.196 7.552 -0.356 RESID 4 (Y): HA 4.936 4.936 4.440 0.496 RESID 4 (Y): H 9.143 9.143 7.773 1.370 RESID 5 (L): HA 4.602 4.602 4.347 0.255 RESID 5 (L): H 7.686 7.686 8.582 -0.896 RESID 6 (V): HA 5.219 5.219 4.786 0.433 RESID 6 (V): H 7.065 7.065 8.360 -1.295 RESID 7 (S): HA 4.877 4.877 4.799 0.078 RESID 7 (S): H 8.326 8.326 8.294 0.032 RESID 8 (K): HA 4.077 4.077 4.130 -0.053 RESID 8 (K): H 9.237 9.237 8.917 0.320 RESID 9 (S): HA 4.442 4.442 4.747 -0.305 RESID 9 (S): H 8.019 8.019 8.091 -0.072 RESID 10 (T): HA 4.529 4.529 4.678 -0.149 RESID 10 (T): H 7.628 7.628 8.025 -0.397 RESID 11 (G): H 8.414 8.414 8.047 0.367 RESID 12 (C): HA 4.979 4.979 4.794 0.185 RESID 12 (C): H 8.094 8.094 8.489 -0.395 RESID 13 (K): HA 4.583 4.583 3.929 0.654 RESID 13 (K): H 8.301 8.301 8.313 -0.012 RESID 14 (Y): HA 4.701 4.701 4.514 0.187 RESID 14 (Y): H 9.277 9.277 8.012 1.265 RESID 15 (E): HA 4.658 4.658 4.388 0.270 RESID 15 (E): H 8.299 8.299 8.462 -0.163 RESID 16 (C): HA 4.827 4.827 4.696 0.131 RESID 16 (C): H 8.164 8.164 8.166 -0.002 RESID 17 (L): H 8.495 8.495 8.339 0.156 RESID 18 (K): H 8.450 8.450 7.330 1.120 RESID 19 (L): HA 3.637 3.637 4.283 -0.646 RESID 19 (L): H 8.235 8.235 8.340 -0.105 RESID 20 (G): H 9.046 9.046 8.034 1.012 RESID 21 (D): HA 4.625 4.625 4.470 0.155 RESID 21 (D): H 8.512 8.512 8.455 0.057 RESID 22 (N): HA 4.840 4.840 5.046 -0.206 RESID 22 (N): H 9.113 9.113 8.684 0.429 RESID 23 (D): HA 4.522 4.522 4.373 0.149 RESID 23 (D): H 9.011 9.011 9.047 -0.036 RESID 24 (Y): HA 4.330 4.330 4.230 0.100 RESID 24 (Y): H 8.046 8.046 7.859 0.187 RESID 25 (C): HA 4.215 4.215 4.107 0.108 RESID 25 (C): H 8.202 8.202 8.907 -0.705 RESID 26 (L): HA 3.715 3.715 3.926 -0.211 RESID 26 (L): H 8.233 8.233 8.630 -0.397 RESID 27 (R): HA 3.868 3.868 4.081 -0.213 RESID 27 (R): H 8.004 8.004 8.044 -0.040 RESID 28 (E): HA 3.866 3.866 4.097 -0.231 RESID 28 (E): H 8.338 8.338 7.595 0.743 RESID 29 (C): HA 4.338 4.338 4.238 0.100 RESID 29 (C): H 8.662 8.662 8.200 0.462 RESID 30 (K): H 7.952 7.952 8.388 -0.436 RESID 31 (Q): HA 3.903 3.903 4.177 -0.274 RESID 31 (Q): H 8.240 8.240 7.669 0.571 RESID 32 (Q): HA 4.109 4.109 4.027 0.082 RESID 32 (Q): H 7.605 7.605 7.677 -0.072 RESID 33 (Y): HA 4.958 4.958 4.575 0.383 RESID 33 (Y): H 8.270 8.270 7.718 0.552 RESID 34 (G): H 7.731 7.731 7.854 -0.123 RESID 35 (K): HA 3.890 3.890 4.067 -0.177 RESID 35 (K): H 8.607 8.607 8.653 -0.046 RESID 36 (S): HA 4.490 4.490 4.468 0.022 RESID 36 (S): H 8.437 8.437 8.163 0.274 RESID 37 (S): HA 4.637 4.637 4.416 0.221 RESID 37 (S): H 7.873 7.873 7.665 0.208 RESID 38 (G): H 7.872 7.872 8.845 -0.973 RESID 39 (G): H 7.917 7.917 8.079 -0.162 RESID 40 (Y): HA 4.828 4.828 5.137 -0.309 RESID 40 (Y): H 8.940 8.940 9.080 -0.140 RESID 41 (C): HA 5.205 5.205 5.065 0.140 RESID 41 (C): H 9.285 9.285 8.872 0.413 RESID 42 (Y): HA 4.944 4.944 3.979 0.965 RESID 42 (Y): H 9.410 9.410 8.545 0.865 RESID 43 (A): HA 3.449 3.449 4.467 -1.018 RESID 43 (A): H 8.999 8.999 8.525 0.474 RESID 44 (F): HA 4.104 4.104 4.668 -0.564 RESID 44 (F): H 6.125 6.125 8.616 -2.491 RESID 45 (A): HA 5.471 5.471 4.689 0.782 RESID 45 (A): H 8.097 8.097 7.683 0.414 RESID 46 (C): HA 5.280 5.280 4.936 0.344 RESID 46 (C): H 8.704 8.704 9.046 -0.342 RESID 47 (W): HA 4.619 4.619 5.172 -0.553 RESID 47 (W): H 9.740 9.740 9.134 0.606 RESID 48 (C): HA 5.614 5.614 5.178 0.436 RESID 48 (C): H 8.635 8.635 8.791 -0.156 RESID 49 (T): HA 4.556 4.556 5.043 -0.487 RESID 49 (T): H 7.994 7.994 8.733 -0.739 RESID 50 (H): HA 4.087 4.087 4.233 -0.146 RESID 50 (H): H 8.919 8.919 8.650 0.269 RESID 51 (L): HA 4.239 4.239 4.368 -0.129 RESID 51 (L): H 8.174 8.174 7.174 1.000 RESID 52 (Y): HA 4.555 4.555 4.520 0.035 RESID 52 (Y): H 7.970 7.970 8.425 -0.455 RESID 53 (E): HA 3.766 3.766 3.979 -0.213 RESID 53 (E): H 8.654 8.654 8.862 -0.208 RESID 54 (Q): HA 4.293 4.293 4.385 -0.092 RESID 54 (Q): H 7.763 7.763 7.790 -0.028 RESID 55 (A): HA 4.012 4.012 4.134 -0.122 RESID 55 (A): H 7.346 7.346 7.581 -0.235 RESID 56 (V): HA 4.136 4.136 3.987 0.149 RESID 56 (V): H 8.561 8.561 8.018 0.543 RESID 57 (V): HA 4.610 4.610 4.280 0.330 RESID 57 (V): H 8.118 8.118 7.063 1.055 RESID 58 (W): HA 4.096 4.096 5.041 -0.945 RESID 58 (W): H 8.512 8.512 7.706 0.806 RESID 60 (L): HA 1.828 1.828 4.688 -2.860 RESID 61 (P): HA 4.193 4.193 4.668 -0.475 RESID 62 (N): HA 4.634 4.634 4.800 -0.166 RESID 62 (N): H 8.233 8.233 8.339 -0.106 RESID 63 (K): HA 4.573 4.573 4.539 0.034 RESID 63 (K): H 7.061 7.061 7.899 -0.838 RESID 64 (T): HA 4.431 4.431 4.248 0.183 RESID 64 (T): H 8.457 8.457 8.331 0.126 RESID 65 (C): HA 4.718 4.718 4.805 -0.087 RESID 65 (C): H 8.852 8.852 8.479 0.373 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.356 RESID 4 (Y): ----- 0.496 ----- ----- ----- 1.370 RESID 5 (L): ----- 0.255 ----- ----- ----- -0.896 RESID 6 (V): ----- 0.433 ----- ----- ----- -1.295 RESID 7 (S): ----- 0.078 ----- ----- ----- 0.032 RESID 8 (K): ----- -0.053 ----- ----- ----- 0.320 RESID 9 (S): ----- -0.305 ----- ----- ----- -0.072 RESID 10 (T): ----- -0.149 ----- ----- ----- -0.397 RESID 11 (G): ----- ----- ----- ----- ----- 0.367 RESID 12 (C): ----- 0.185 ----- ----- ----- -0.395 RESID 13 (K): ----- 0.654 ----- ----- ----- -0.012 RESID 14 (Y): ----- 0.187 ----- ----- ----- 1.265 RESID 15 (E): ----- 0.270 ----- ----- ----- -0.163 RESID 16 (C): ----- 0.131 ----- ----- ----- -0.002 RESID 17 (L): ----- ----- ----- ----- ----- 0.156 RESID 18 (K): ----- ----- ----- ----- ----- 1.120 RESID 19 (L): ----- -0.646 ----- ----- ----- -0.105 RESID 20 (G): ----- ----- ----- ----- ----- 1.012 RESID 21 (D): ----- 0.155 ----- ----- ----- 0.057 RESID 22 (N): ----- -0.206 ----- ----- ----- 0.429 RESID 23 (D): ----- 0.149 ----- ----- ----- -0.036 RESID 24 (Y): ----- 0.100 ----- ----- ----- 0.187 RESID 25 (C): ----- 0.108 ----- ----- ----- -0.705 RESID 26 (L): ----- -0.211 ----- ----- ----- -0.397 RESID 27 (R): ----- -0.213 ----- ----- ----- -0.040 RESID 28 (E): ----- -0.231 ----- ----- ----- 0.743 RESID 29 (C): ----- 0.100 ----- ----- ----- 0.462 RESID 30 (K): ----- ----- ----- ----- ----- -0.436 RESID 31 (Q): ----- -0.274 ----- ----- ----- 0.571 RESID 32 (Q): ----- 0.082 ----- ----- ----- -0.072 RESID 33 (Y): ----- 0.383 ----- ----- ----- 0.552 RESID 34 (G): ----- ----- ----- ----- ----- -0.123 RESID 35 (K): ----- -0.177 ----- ----- ----- -0.046 RESID 36 (S): ----- 0.022 ----- ----- ----- 0.274 RESID 37 (S): ----- 0.221 ----- ----- ----- 0.208 RESID 38 (G): ----- ----- ----- ----- ----- -0.973 RESID 39 (G): ----- ----- ----- ----- ----- -0.162 RESID 40 (Y): ----- -0.309 ----- ----- ----- -0.140 RESID 41 (C): ----- 0.140 ----- ----- ----- 0.413 RESID 42 (Y): ----- 0.965 ----- ----- ----- 0.865 RESID 43 (A): ----- -1.018 ----- ----- ----- 0.474 RESID 44 (F): ----- -0.564 ----- ----- ----- -2.491 RESID 45 (A): ----- 0.782 ----- ----- ----- 0.414 RESID 46 (C): ----- 0.344 ----- ----- ----- -0.342 RESID 47 (W): ----- -0.553 ----- ----- ----- 0.606 RESID 48 (C): ----- 0.436 ----- ----- ----- -0.156 RESID 49 (T): ----- -0.487 ----- ----- ----- -0.739 RESID 50 (H): ----- -0.146 ----- ----- ----- 0.269 RESID 51 (L): ----- -0.129 ----- ----- ----- 1.000 RESID 52 (Y): ----- 0.035 ----- ----- ----- -0.455 RESID 53 (E): ----- -0.213 ----- ----- ----- -0.208 RESID 54 (Q): ----- -0.092 ----- ----- ----- -0.028 RESID 55 (A): ----- -0.122 ----- ----- ----- -0.235 RESID 56 (V): ----- 0.149 ----- ----- ----- 0.543 RESID 57 (V): ----- 0.330 ----- ----- ----- 1.055 RESID 58 (W): ----- -0.945 ----- ----- ----- 0.806 RESID 60 (L): ----- -2.860 ----- ----- ----- ----- RESID 61 (P): ----- -0.475 ----- ----- ----- ----- RESID 62 (N): ----- -0.166 ----- ----- ----- -0.106 RESID 63 (K): ----- 0.034 ----- ----- ----- -0.838 RESID 64 (T): ----- 0.183 ----- ----- ----- 0.126 RESID 65 (C): ----- -0.087 ----- ----- ----- 0.373 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: 54 Average Difference: 0.075 +/- 0.550 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.648 ppm Count: 61 Average Difference: -0.054 +/- 0.651 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.129 -0.545 RESID 2 (E): H 7.952 7.952 8.507 -0.555 RESID 3 (G): H 7.196 7.196 7.554 -0.358 RESID 4 (Y): HA 4.936 4.936 4.899 0.037 RESID 4 (Y): H 9.143 9.143 8.570 0.573 RESID 5 (L): HA 4.602 4.602 4.520 0.082 RESID 5 (L): H 7.686 7.686 8.369 -0.683 RESID 6 (V): HA 5.219 5.219 4.252 0.967 RESID 6 (V): H 7.065 7.065 7.620 -0.555 RESID 7 (S): HA 4.877 4.877 4.716 0.161 RESID 7 (S): H 8.326 8.326 8.700 -0.374 RESID 8 (K): HA 4.077 4.077 4.314 -0.237 RESID 8 (K): H 9.237 9.237 8.911 0.326 RESID 9 (S): HA 4.442 4.442 4.503 -0.061 RESID 9 (S): H 8.019 8.019 8.085 -0.066 RESID 10 (T): HA 4.529 4.529 4.606 -0.077 RESID 10 (T): H 7.628 7.628 7.789 -0.161 RESID 11 (G): H 8.414 8.414 7.904 0.510 RESID 12 (C): HA 4.979 4.979 3.653 1.326 RESID 12 (C): H 8.094 8.094 7.858 0.236 RESID 13 (K): HA 4.583 4.583 4.091 0.492 RESID 13 (K): H 8.301 8.301 7.780 0.521 RESID 14 (Y): HA 4.701 4.701 4.670 0.031 RESID 14 (Y): H 9.277 9.277 8.078 1.199 RESID 15 (E): HA 4.658 4.658 4.829 -0.171 RESID 15 (E): H 8.299 8.299 8.579 -0.280 RESID 16 (C): HA 4.827 4.827 4.741 0.086 RESID 16 (C): H 8.164 8.164 8.623 -0.459 RESID 17 (L): H 8.495 8.495 8.177 0.318 RESID 18 (K): H 8.450 8.450 7.515 0.935 RESID 19 (L): HA 3.637 3.637 4.204 -0.567 RESID 19 (L): H 8.235 8.235 8.335 -0.100 RESID 20 (G): H 9.046 9.046 8.383 0.663 RESID 21 (D): HA 4.625 4.625 4.364 0.261 RESID 21 (D): H 8.512 8.512 8.430 0.082 RESID 22 (N): HA 4.840 4.840 5.050 -0.210 RESID 22 (N): H 9.113 9.113 8.590 0.523 RESID 23 (D): HA 4.522 4.522 4.467 0.055 RESID 23 (D): H 9.011 9.011 9.060 -0.049 RESID 24 (Y): HA 4.330 4.330 4.246 0.084 RESID 24 (Y): H 8.046 8.046 8.239 -0.193 RESID 25 (C): HA 4.215 4.215 4.238 -0.023 RESID 25 (C): H 8.202 8.202 9.037 -0.835 RESID 26 (L): HA 3.715 3.715 4.025 -0.310 RESID 26 (L): H 8.233 8.233 8.470 -0.237 RESID 27 (R): HA 3.868 3.868 3.961 -0.093 RESID 27 (R): H 8.004 8.004 7.633 0.371 RESID 28 (E): HA 3.866 3.866 4.117 -0.251 RESID 28 (E): H 8.338 8.338 7.771 0.567 RESID 29 (C): HA 4.338 4.338 4.140 0.198 RESID 29 (C): H 8.662 8.662 8.436 0.226 RESID 30 (K): H 7.952 7.952 8.268 -0.316 RESID 31 (Q): HA 3.903 3.903 4.476 -0.573 RESID 31 (Q): H 8.240 8.240 7.860 0.380 RESID 32 (Q): HA 4.109 4.109 4.200 -0.091 RESID 32 (Q): H 7.605 7.605 8.499 -0.894 RESID 33 (Y): HA 4.958 4.958 4.686 0.272 RESID 33 (Y): H 8.270 8.270 7.453 0.817 RESID 34 (G): H 7.731 7.731 7.350 0.381 RESID 35 (K): HA 3.890 3.890 4.433 -0.543 RESID 35 (K): H 8.607 8.607 8.558 0.049 RESID 36 (S): HA 4.490 4.490 4.634 -0.144 RESID 36 (S): H 8.437 8.437 8.087 0.350 RESID 37 (S): HA 4.637 4.637 4.624 0.013 RESID 37 (S): H 7.873 7.873 7.435 0.438 RESID 38 (G): H 7.872 7.872 8.365 -0.493 RESID 39 (G): H 7.917 7.917 8.130 -0.213 RESID 40 (Y): HA 4.828 4.828 5.042 -0.214 RESID 40 (Y): H 8.940 8.940 9.083 -0.143 RESID 41 (C): HA 5.205 5.205 5.176 0.029 RESID 41 (C): H 9.285 9.285 8.958 0.327 RESID 42 (Y): HA 4.944 4.944 4.120 0.824 RESID 42 (Y): H 9.410 9.410 8.781 0.629 RESID 43 (A): HA 3.449 3.449 4.400 -0.951 RESID 43 (A): H 8.999 8.999 8.363 0.636 RESID 44 (F): HA 4.104 4.104 4.863 -0.759 RESID 44 (F): H 6.125 6.125 7.990 -1.865 RESID 45 (A): HA 5.471 5.471 4.809 0.662 RESID 45 (A): H 8.097 8.097 7.466 0.631 RESID 46 (C): HA 5.280 5.280 4.981 0.299 RESID 46 (C): H 8.704 8.704 9.094 -0.390 RESID 47 (W): HA 4.619 4.619 5.099 -0.480 RESID 47 (W): H 9.740 9.740 9.333 0.407 RESID 48 (C): HA 5.614 5.614 5.471 0.143 RESID 48 (C): H 8.635 8.635 8.636 -0.001 RESID 49 (T): HA 4.556 4.556 4.666 -0.110 RESID 49 (T): H 7.994 7.994 8.803 -0.809 RESID 50 (H): HA 4.087 4.087 4.224 -0.137 RESID 50 (H): H 8.919 8.919 8.487 0.432 RESID 51 (L): HA 4.239 4.239 4.343 -0.104 RESID 51 (L): H 8.174 8.174 7.842 0.332 RESID 52 (Y): HA 4.555 4.555 4.632 -0.077 RESID 52 (Y): H 7.970 7.970 8.287 -0.317 RESID 53 (E): HA 3.766 3.766 3.989 -0.223 RESID 53 (E): H 8.654 8.654 7.152 1.502 RESID 54 (Q): HA 4.293 4.293 4.401 -0.108 RESID 54 (Q): H 7.763 7.763 7.737 0.026 RESID 55 (A): HA 4.012 4.012 4.375 -0.363 RESID 55 (A): H 7.346 7.346 7.547 -0.201 RESID 56 (V): HA 4.136 4.136 4.229 -0.093 RESID 56 (V): H 8.561 8.561 8.348 0.213 RESID 57 (V): HA 4.610 4.610 4.672 -0.062 RESID 57 (V): H 8.118 8.118 7.757 0.361 RESID 58 (W): HA 4.096 4.096 4.935 -0.839 RESID 58 (W): H 8.512 8.512 8.514 -0.002 RESID 60 (L): HA 1.828 1.828 3.352 -1.524 RESID 61 (P): HA 4.193 4.193 4.246 -0.053 RESID 62 (N): HA 4.634 4.634 4.685 -0.051 RESID 62 (N): H 8.233 8.233 8.188 0.045 RESID 63 (K): HA 4.573 4.573 4.564 0.009 RESID 63 (K): H 7.061 7.061 7.511 -0.450 RESID 64 (T): HA 4.431 4.431 4.588 -0.157 RESID 64 (T): H 8.457 8.457 8.214 0.243 RESID 65 (C): HA 4.718 4.718 4.604 0.114 RESID 65 (C): H 8.852 8.852 8.539 0.313 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.358 RESID 4 (Y): ----- 0.037 ----- ----- ----- 0.573 RESID 5 (L): ----- 0.082 ----- ----- ----- -0.683 RESID 6 (V): ----- 0.967 ----- ----- ----- -0.555 RESID 7 (S): ----- 0.161 ----- ----- ----- -0.374 RESID 8 (K): ----- -0.237 ----- ----- ----- 0.326 RESID 9 (S): ----- -0.061 ----- ----- ----- -0.066 RESID 10 (T): ----- -0.077 ----- ----- ----- -0.161 RESID 11 (G): ----- ----- ----- ----- ----- 0.510 RESID 12 (C): ----- 1.326 ----- ----- ----- 0.236 RESID 13 (K): ----- 0.492 ----- ----- ----- 0.521 RESID 14 (Y): ----- 0.031 ----- ----- ----- 1.199 RESID 15 (E): ----- -0.171 ----- ----- ----- -0.280 RESID 16 (C): ----- 0.086 ----- ----- ----- -0.459 RESID 17 (L): ----- ----- ----- ----- ----- 0.318 RESID 18 (K): ----- ----- ----- ----- ----- 0.935 RESID 19 (L): ----- -0.567 ----- ----- ----- -0.100 RESID 20 (G): ----- ----- ----- ----- ----- 0.663 RESID 21 (D): ----- 0.261 ----- ----- ----- 0.082 RESID 22 (N): ----- -0.210 ----- ----- ----- 0.523 RESID 23 (D): ----- 0.055 ----- ----- ----- -0.049 RESID 24 (Y): ----- 0.084 ----- ----- ----- -0.193 RESID 25 (C): ----- -0.023 ----- ----- ----- -0.835 RESID 26 (L): ----- -0.310 ----- ----- ----- -0.237 RESID 27 (R): ----- -0.093 ----- ----- ----- 0.371 RESID 28 (E): ----- -0.251 ----- ----- ----- 0.567 RESID 29 (C): ----- 0.198 ----- ----- ----- 0.226 RESID 30 (K): ----- ----- ----- ----- ----- -0.316 RESID 31 (Q): ----- -0.573 ----- ----- ----- 0.380 RESID 32 (Q): ----- -0.091 ----- ----- ----- -0.894 RESID 33 (Y): ----- 0.272 ----- ----- ----- 0.817 RESID 34 (G): ----- ----- ----- ----- ----- 0.381 RESID 35 (K): ----- -0.543 ----- ----- ----- 0.049 RESID 36 (S): ----- -0.144 ----- ----- ----- 0.350 RESID 37 (S): ----- 0.013 ----- ----- ----- 0.438 RESID 38 (G): ----- ----- ----- ----- ----- -0.493 RESID 39 (G): ----- ----- ----- ----- ----- -0.213 RESID 40 (Y): ----- -0.214 ----- ----- ----- -0.143 RESID 41 (C): ----- 0.029 ----- ----- ----- 0.327 RESID 42 (Y): ----- 0.824 ----- ----- ----- 0.629 RESID 43 (A): ----- -0.951 ----- ----- ----- 0.636 RESID 44 (F): ----- -0.759 ----- ----- ----- -1.865 RESID 45 (A): ----- 0.662 ----- ----- ----- 0.631 RESID 46 (C): ----- 0.299 ----- ----- ----- -0.390 RESID 47 (W): ----- -0.480 ----- ----- ----- 0.407 RESID 48 (C): ----- 0.143 ----- ----- ----- -0.001 RESID 49 (T): ----- -0.110 ----- ----- ----- -0.809 RESID 50 (H): ----- -0.137 ----- ----- ----- 0.432 RESID 51 (L): ----- -0.104 ----- ----- ----- 0.332 RESID 52 (Y): ----- -0.077 ----- ----- ----- -0.317 RESID 53 (E): ----- -0.223 ----- ----- ----- 1.502 RESID 54 (Q): ----- -0.108 ----- ----- ----- 0.026 RESID 55 (A): ----- -0.363 ----- ----- ----- -0.201 RESID 56 (V): ----- -0.093 ----- ----- ----- 0.213 RESID 57 (V): ----- -0.062 ----- ----- ----- 0.361 RESID 58 (W): ----- -0.839 ----- ----- ----- -0.002 RESID 60 (L): ----- -1.524 ----- ----- ----- ----- RESID 61 (P): ----- -0.053 ----- ----- ----- ----- RESID 62 (N): ----- -0.051 ----- ----- ----- 0.045 RESID 63 (K): ----- 0.009 ----- ----- ----- -0.450 RESID 64 (T): ----- -0.157 ----- ----- ----- 0.243 RESID 65 (C): ----- 0.114 ----- ----- ----- 0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.452 ppm Count: 54 Average Difference: 0.075 +/- 0.450 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: 0.552 ppm Count: 61 Average Difference: -0.075 +/- 0.552 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.268 -0.684 RESID 2 (E): H 7.952 7.952 8.580 -0.628 RESID 3 (G): H 7.196 7.196 8.105 -0.909 RESID 4 (Y): HA 4.936 4.936 4.358 0.578 RESID 4 (Y): H 9.143 9.143 8.109 1.034 RESID 5 (L): HA 4.602 4.602 4.157 0.445 RESID 5 (L): H 7.686 7.686 7.361 0.325 RESID 6 (V): HA 5.219 5.219 3.611 1.608 RESID 6 (V): H 7.065 7.065 7.927 -0.862 RESID 7 (S): HA 4.877 4.877 4.631 0.246 RESID 7 (S): H 8.326 8.326 7.724 0.602 RESID 8 (K): HA 4.077 4.077 4.296 -0.219 RESID 8 (K): H 9.237 9.237 8.827 0.410 RESID 9 (S): HA 4.442 4.442 4.689 -0.247 RESID 9 (S): H 8.019 8.019 8.216 -0.197 RESID 10 (T): HA 4.529 4.529 4.682 -0.153 RESID 10 (T): H 7.628 7.628 7.978 -0.350 RESID 11 (G): H 8.414 8.414 8.645 -0.231 RESID 12 (C): HA 4.979 4.979 4.510 0.469 RESID 12 (C): H 8.094 8.094 7.982 0.112 RESID 13 (K): HA 4.583 4.583 4.709 -0.126 RESID 13 (K): H 8.301 8.301 8.322 -0.021 RESID 14 (Y): HA 4.701 4.701 4.792 -0.091 RESID 14 (Y): H 9.277 9.277 8.477 0.800 RESID 15 (E): HA 4.658 4.658 4.672 -0.014 RESID 15 (E): H 8.299 8.299 8.642 -0.343 RESID 16 (C): HA 4.827 4.827 4.732 0.095 RESID 16 (C): H 8.164 8.164 8.797 -0.633 RESID 17 (L): H 8.495 8.495 8.589 -0.094 RESID 18 (K): H 8.450 8.450 7.793 0.657 RESID 19 (L): HA 3.637 3.637 4.263 -0.626 RESID 19 (L): H 8.235 8.235 8.497 -0.262 RESID 20 (G): H 9.046 9.046 8.578 0.468 RESID 21 (D): HA 4.625 4.625 4.591 0.034 RESID 21 (D): H 8.512 8.512 8.606 -0.094 RESID 22 (N): HA 4.840 4.840 4.918 -0.078 RESID 22 (N): H 9.113 9.113 8.686 0.427 RESID 23 (D): HA 4.522 4.522 4.387 0.135 RESID 23 (D): H 9.011 9.011 8.890 0.121 RESID 24 (Y): HA 4.330 4.330 4.192 0.138 RESID 24 (Y): H 8.046 8.046 8.022 0.024 RESID 25 (C): HA 4.215 4.215 4.042 0.173 RESID 25 (C): H 8.202 8.202 8.751 -0.549 RESID 26 (L): HA 3.715 3.715 3.935 -0.220 RESID 26 (L): H 8.233 8.233 7.864 0.369 RESID 27 (R): HA 3.868 3.868 3.785 0.083 RESID 27 (R): H 8.004 8.004 8.315 -0.311 RESID 28 (E): HA 3.866 3.866 3.973 -0.107 RESID 28 (E): H 8.338 8.338 8.139 0.199 RESID 29 (C): HA 4.338 4.338 4.117 0.221 RESID 29 (C): H 8.662 8.662 8.000 0.662 RESID 30 (K): H 7.952 7.952 8.266 -0.314 RESID 31 (Q): HA 3.903 3.903 4.060 -0.157 RESID 31 (Q): H 8.240 8.240 7.670 0.570 RESID 32 (Q): HA 4.109 4.109 4.011 0.098 RESID 32 (Q): H 7.605 7.605 7.513 0.092 RESID 33 (Y): HA 4.958 4.958 4.661 0.297 RESID 33 (Y): H 8.270 8.270 8.191 0.079 RESID 34 (G): H 7.731 7.731 7.760 -0.029 RESID 35 (K): HA 3.890 3.890 4.024 -0.134 RESID 35 (K): H 8.607 8.607 8.631 -0.024 RESID 36 (S): HA 4.490 4.490 4.430 0.060 RESID 36 (S): H 8.437 8.437 8.191 0.246 RESID 37 (S): HA 4.637 4.637 4.692 -0.055 RESID 37 (S): H 7.873 7.873 7.580 0.292 RESID 38 (G): H 7.872 7.872 8.745 -0.873 RESID 39 (G): H 7.917 7.917 8.061 -0.144 RESID 40 (Y): HA 4.828 4.828 5.231 -0.403 RESID 40 (Y): H 8.940 8.940 9.100 -0.160 RESID 41 (C): HA 5.205 5.205 4.965 0.240 RESID 41 (C): H 9.285 9.285 8.854 0.431 RESID 42 (Y): HA 4.944 4.944 4.123 0.821 RESID 42 (Y): H 9.410 9.410 8.501 0.909 RESID 43 (A): HA 3.449 3.449 4.299 -0.850 RESID 43 (A): H 8.999 8.999 7.397 1.602 RESID 44 (F): HA 4.104 4.104 4.329 -0.225 RESID 44 (F): H 6.125 6.125 7.814 -1.689 RESID 45 (A): HA 5.471 5.471 4.721 0.750 RESID 45 (A): H 8.097 8.097 7.133 0.964 RESID 46 (C): HA 5.280 5.280 4.573 0.707 RESID 46 (C): H 8.704 8.704 8.932 -0.228 RESID 47 (W): HA 4.619 4.619 5.215 -0.596 RESID 47 (W): H 9.740 9.740 9.305 0.435 RESID 48 (C): HA 5.614 5.614 5.402 0.212 RESID 48 (C): H 8.635 8.635 8.895 -0.260 RESID 49 (T): HA 4.556 4.556 4.837 -0.281 RESID 49 (T): H 7.994 7.994 8.783 -0.789 RESID 50 (H): HA 4.087 4.087 4.169 -0.082 RESID 50 (H): H 8.919 8.919 8.543 0.376 RESID 51 (L): HA 4.239 4.239 4.346 -0.107 RESID 51 (L): H 8.174 8.174 7.805 0.369 RESID 52 (Y): HA 4.555 4.555 4.605 -0.050 RESID 52 (Y): H 7.970 7.970 8.120 -0.150 RESID 53 (E): HA 3.766 3.766 3.828 -0.062 RESID 53 (E): H 8.654 8.654 7.224 1.430 RESID 54 (Q): HA 4.293 4.293 4.155 0.138 RESID 54 (Q): H 7.763 7.763 7.902 -0.139 RESID 55 (A): HA 4.012 4.012 3.706 0.306 RESID 55 (A): H 7.346 7.346 7.374 -0.028 RESID 56 (V): HA 4.136 4.136 4.292 -0.156 RESID 56 (V): H 8.561 8.561 7.419 1.142 RESID 57 (V): HA 4.610 4.610 4.722 -0.112 RESID 57 (V): H 8.118 8.118 7.975 0.143 RESID 58 (W): HA 4.096 4.096 5.140 -1.044 RESID 58 (W): H 8.512 8.512 8.127 0.385 RESID 60 (L): HA 1.828 1.828 4.137 -2.309 RESID 61 (P): HA 4.193 4.193 4.281 -0.088 RESID 62 (N): HA 4.634 4.634 4.533 0.101 RESID 62 (N): H 8.233 8.233 8.122 0.111 RESID 63 (K): HA 4.573 4.573 4.607 -0.034 RESID 63 (K): H 7.061 7.061 7.878 -0.817 RESID 64 (T): HA 4.431 4.431 4.351 0.080 RESID 64 (T): H 8.457 8.457 8.168 0.289 RESID 65 (C): HA 4.718 4.718 4.791 -0.073 RESID 65 (C): H 8.852 8.852 8.706 0.146 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.909 RESID 4 (Y): ----- 0.578 ----- ----- ----- 1.034 RESID 5 (L): ----- 0.445 ----- ----- ----- 0.325 RESID 6 (V): ----- 1.608 ----- ----- ----- -0.862 RESID 7 (S): ----- 0.246 ----- ----- ----- 0.602 RESID 8 (K): ----- -0.219 ----- ----- ----- 0.410 RESID 9 (S): ----- -0.247 ----- ----- ----- -0.197 RESID 10 (T): ----- -0.153 ----- ----- ----- -0.350 RESID 11 (G): ----- ----- ----- ----- ----- -0.231 RESID 12 (C): ----- 0.469 ----- ----- ----- 0.112 RESID 13 (K): ----- -0.126 ----- ----- ----- -0.021 RESID 14 (Y): ----- -0.091 ----- ----- ----- 0.800 RESID 15 (E): ----- -0.014 ----- ----- ----- -0.343 RESID 16 (C): ----- 0.095 ----- ----- ----- -0.633 RESID 17 (L): ----- ----- ----- ----- ----- -0.094 RESID 18 (K): ----- ----- ----- ----- ----- 0.657 RESID 19 (L): ----- -0.626 ----- ----- ----- -0.262 RESID 20 (G): ----- ----- ----- ----- ----- 0.468 RESID 21 (D): ----- 0.034 ----- ----- ----- -0.094 RESID 22 (N): ----- -0.078 ----- ----- ----- 0.427 RESID 23 (D): ----- 0.135 ----- ----- ----- 0.121 RESID 24 (Y): ----- 0.138 ----- ----- ----- 0.024 RESID 25 (C): ----- 0.173 ----- ----- ----- -0.549 RESID 26 (L): ----- -0.220 ----- ----- ----- 0.369 RESID 27 (R): ----- 0.083 ----- ----- ----- -0.311 RESID 28 (E): ----- -0.107 ----- ----- ----- 0.199 RESID 29 (C): ----- 0.221 ----- ----- ----- 0.662 RESID 30 (K): ----- ----- ----- ----- ----- -0.314 RESID 31 (Q): ----- -0.157 ----- ----- ----- 0.570 RESID 32 (Q): ----- 0.098 ----- ----- ----- 0.092 RESID 33 (Y): ----- 0.297 ----- ----- ----- 0.079 RESID 34 (G): ----- ----- ----- ----- ----- -0.029 RESID 35 (K): ----- -0.134 ----- ----- ----- -0.024 RESID 36 (S): ----- 0.060 ----- ----- ----- 0.246 RESID 37 (S): ----- -0.055 ----- ----- ----- 0.292 RESID 38 (G): ----- ----- ----- ----- ----- -0.873 RESID 39 (G): ----- ----- ----- ----- ----- -0.144 RESID 40 (Y): ----- -0.403 ----- ----- ----- -0.160 RESID 41 (C): ----- 0.240 ----- ----- ----- 0.431 RESID 42 (Y): ----- 0.821 ----- ----- ----- 0.909 RESID 43 (A): ----- -0.850 ----- ----- ----- 1.602 RESID 44 (F): ----- -0.225 ----- ----- ----- -1.689 RESID 45 (A): ----- 0.750 ----- ----- ----- 0.964 RESID 46 (C): ----- 0.707 ----- ----- ----- -0.228 RESID 47 (W): ----- -0.596 ----- ----- ----- 0.435 RESID 48 (C): ----- 0.212 ----- ----- ----- -0.260 RESID 49 (T): ----- -0.281 ----- ----- ----- -0.789 RESID 50 (H): ----- -0.082 ----- ----- ----- 0.376 RESID 51 (L): ----- -0.107 ----- ----- ----- 0.369 RESID 52 (Y): ----- -0.050 ----- ----- ----- -0.150 RESID 53 (E): ----- -0.062 ----- ----- ----- 1.430 RESID 54 (Q): ----- 0.138 ----- ----- ----- -0.139 RESID 55 (A): ----- 0.306 ----- ----- ----- -0.028 RESID 56 (V): ----- -0.156 ----- ----- ----- 1.142 RESID 57 (V): ----- -0.112 ----- ----- ----- 0.143 RESID 58 (W): ----- -1.044 ----- ----- ----- 0.385 RESID 60 (L): ----- -2.309 ----- ----- ----- ----- RESID 61 (P): ----- -0.088 ----- ----- ----- ----- RESID 62 (N): ----- 0.101 ----- ----- ----- 0.111 RESID 63 (K): ----- -0.034 ----- ----- ----- -0.817 RESID 64 (T): ----- 0.080 ----- ----- ----- 0.289 RESID 65 (C): ----- -0.073 ----- ----- ----- 0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.520 ppm Count: 54 Average Difference: 0.025 +/- 0.524 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: 0.591 ppm Count: 61 Average Difference: -0.083 +/- 0.590 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.867 -0.283 RESID 2 (E): H 7.952 7.952 7.572 0.380 RESID 3 (G): H 7.196 7.196 7.590 -0.394 RESID 4 (Y): HA 4.936 4.936 4.538 0.398 RESID 4 (Y): H 9.143 9.143 8.057 1.086 RESID 5 (L): HA 4.602 4.602 4.374 0.228 RESID 5 (L): H 7.686 7.686 8.383 -0.697 RESID 6 (V): HA 5.219 5.219 3.970 1.249 RESID 6 (V): H 7.065 7.065 8.341 -1.276 RESID 7 (S): HA 4.877 4.877 4.395 0.482 RESID 7 (S): H 8.326 8.326 8.360 -0.034 RESID 8 (K): HA 4.077 4.077 4.236 -0.159 RESID 8 (K): H 9.237 9.237 8.819 0.418 RESID 9 (S): HA 4.442 4.442 4.582 -0.140 RESID 9 (S): H 8.019 8.019 7.925 0.094 RESID 10 (T): HA 4.529 4.529 4.687 -0.158 RESID 10 (T): H 7.628 7.628 7.890 -0.262 RESID 11 (G): H 8.414 8.414 7.692 0.722 RESID 12 (C): HA 4.979 4.979 3.196 1.783 RESID 12 (C): H 8.094 8.094 7.874 0.220 RESID 13 (K): HA 4.583 4.583 4.154 0.429 RESID 13 (K): H 8.301 8.301 6.964 1.337 RESID 14 (Y): HA 4.701 4.701 5.046 -0.345 RESID 14 (Y): H 9.277 9.277 8.660 0.617 RESID 15 (E): HA 4.658 4.658 4.889 -0.231 RESID 15 (E): H 8.299 8.299 8.558 -0.259 RESID 16 (C): HA 4.827 4.827 4.739 0.088 RESID 16 (C): H 8.164 8.164 8.608 -0.444 RESID 17 (L): H 8.495 8.495 8.460 0.035 RESID 18 (K): H 8.450 8.450 7.969 0.481 RESID 19 (L): HA 3.637 3.637 4.273 -0.636 RESID 19 (L): H 8.235 8.235 8.452 -0.217 RESID 20 (G): H 9.046 9.046 8.336 0.710 RESID 21 (D): HA 4.625 4.625 4.613 0.012 RESID 21 (D): H 8.512 8.512 8.523 -0.011 RESID 22 (N): HA 4.840 4.840 4.970 -0.130 RESID 22 (N): H 9.113 9.113 8.690 0.423 RESID 23 (D): HA 4.522 4.522 4.422 0.100 RESID 23 (D): H 9.011 9.011 9.080 -0.069 RESID 24 (Y): HA 4.330 4.330 4.378 -0.048 RESID 24 (Y): H 8.046 8.046 8.152 -0.106 RESID 25 (C): HA 4.215 4.215 4.142 0.073 RESID 25 (C): H 8.202 8.202 8.224 -0.022 RESID 26 (L): HA 3.715 3.715 4.150 -0.435 RESID 26 (L): H 8.233 8.233 8.434 -0.201 RESID 27 (R): HA 3.868 3.868 4.121 -0.253 RESID 27 (R): H 8.004 8.004 7.500 0.504 RESID 28 (E): HA 3.866 3.866 3.939 -0.073 RESID 28 (E): H 8.338 8.338 8.226 0.112 RESID 29 (C): HA 4.338 4.338 4.384 -0.046 RESID 29 (C): H 8.662 8.662 8.313 0.349 RESID 30 (K): H 7.952 7.952 7.850 0.102 RESID 31 (Q): HA 3.903 3.903 4.057 -0.154 RESID 31 (Q): H 8.240 8.240 7.940 0.300 RESID 32 (Q): HA 4.109 4.109 3.967 0.142 RESID 32 (Q): H 7.605 7.605 7.570 0.035 RESID 33 (Y): HA 4.958 4.958 4.625 0.333 RESID 33 (Y): H 8.270 8.270 8.102 0.168 RESID 34 (G): H 7.731 7.731 7.823 -0.092 RESID 35 (K): HA 3.890 3.890 4.026 -0.136 RESID 35 (K): H 8.607 8.607 8.689 -0.082 RESID 36 (S): HA 4.490 4.490 4.420 0.070 RESID 36 (S): H 8.437 8.437 8.491 -0.054 RESID 37 (S): HA 4.637 4.637 4.823 -0.186 RESID 37 (S): H 7.873 7.873 7.704 0.169 RESID 38 (G): H 7.872 7.872 8.551 -0.679 RESID 39 (G): H 7.917 7.917 8.183 -0.266 RESID 40 (Y): HA 4.828 4.828 5.054 -0.226 RESID 40 (Y): H 8.940 8.940 8.873 0.067 RESID 41 (C): HA 5.205 5.205 5.452 -0.247 RESID 41 (C): H 9.285 9.285 8.938 0.347 RESID 42 (Y): HA 4.944 4.944 4.827 0.117 RESID 42 (Y): H 9.410 9.410 9.213 0.197 RESID 43 (A): HA 3.449 3.449 3.719 -0.270 RESID 43 (A): H 8.999 8.999 8.304 0.695 RESID 44 (F): HA 4.104 4.104 4.804 -0.700 RESID 44 (F): H 6.125 6.125 7.892 -1.767 RESID 45 (A): HA 5.471 5.471 5.045 0.426 RESID 45 (A): H 8.097 8.097 8.005 0.092 RESID 46 (C): HA 5.280 5.280 5.009 0.271 RESID 46 (C): H 8.704 8.704 9.082 -0.378 RESID 47 (W): HA 4.619 4.619 5.167 -0.548 RESID 47 (W): H 9.740 9.740 9.160 0.580 RESID 48 (C): HA 5.614 5.614 5.362 0.252 RESID 48 (C): H 8.635 8.635 8.789 -0.154 RESID 49 (T): HA 4.556 4.556 4.643 -0.087 RESID 49 (T): H 7.994 7.994 8.850 -0.856 RESID 50 (H): HA 4.087 4.087 4.177 -0.090 RESID 50 (H): H 8.919 8.919 8.484 0.435 RESID 51 (L): HA 4.239 4.239 4.531 -0.292 RESID 51 (L): H 8.174 8.174 7.799 0.375 RESID 52 (Y): HA 4.555 4.555 4.447 0.108 RESID 52 (Y): H 7.970 7.970 8.546 -0.576 RESID 53 (E): HA 3.766 3.766 3.902 -0.136 RESID 53 (E): H 8.654 8.654 7.704 0.950 RESID 54 (Q): HA 4.293 4.293 4.205 0.088 RESID 54 (Q): H 7.763 7.763 7.444 0.319 RESID 55 (A): HA 4.012 4.012 4.240 -0.228 RESID 55 (A): H 7.346 7.346 7.492 -0.146 RESID 56 (V): HA 4.136 4.136 4.411 -0.275 RESID 56 (V): H 8.561 8.561 8.312 0.249 RESID 57 (V): HA 4.610 4.610 4.655 -0.045 RESID 57 (V): H 8.118 8.118 8.092 0.026 RESID 58 (W): HA 4.096 4.096 5.016 -0.920 RESID 58 (W): H 8.512 8.512 8.530 -0.018 RESID 60 (L): HA 1.828 1.828 3.261 -1.433 RESID 61 (P): HA 4.193 4.193 4.522 -0.329 RESID 62 (N): HA 4.634 4.634 4.645 -0.011 RESID 62 (N): H 8.233 8.233 8.498 -0.265 RESID 63 (K): HA 4.573 4.573 4.317 0.256 RESID 63 (K): H 7.061 7.061 7.730 -0.669 RESID 64 (T): HA 4.431 4.431 4.007 0.424 RESID 64 (T): H 8.457 8.457 7.800 0.657 RESID 65 (C): HA 4.718 4.718 4.683 0.035 RESID 65 (C): H 8.852 8.852 8.930 -0.078 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.394 RESID 4 (Y): ----- 0.398 ----- ----- ----- 1.086 RESID 5 (L): ----- 0.228 ----- ----- ----- -0.697 RESID 6 (V): ----- 1.249 ----- ----- ----- -1.276 RESID 7 (S): ----- 0.482 ----- ----- ----- -0.034 RESID 8 (K): ----- -0.159 ----- ----- ----- 0.418 RESID 9 (S): ----- -0.140 ----- ----- ----- 0.094 RESID 10 (T): ----- -0.158 ----- ----- ----- -0.262 RESID 11 (G): ----- ----- ----- ----- ----- 0.722 RESID 12 (C): ----- 1.783 ----- ----- ----- 0.220 RESID 13 (K): ----- 0.429 ----- ----- ----- 1.337 RESID 14 (Y): ----- -0.345 ----- ----- ----- 0.617 RESID 15 (E): ----- -0.231 ----- ----- ----- -0.259 RESID 16 (C): ----- 0.088 ----- ----- ----- -0.444 RESID 17 (L): ----- ----- ----- ----- ----- 0.035 RESID 18 (K): ----- ----- ----- ----- ----- 0.481 RESID 19 (L): ----- -0.636 ----- ----- ----- -0.217 RESID 20 (G): ----- ----- ----- ----- ----- 0.710 RESID 21 (D): ----- 0.012 ----- ----- ----- -0.011 RESID 22 (N): ----- -0.130 ----- ----- ----- 0.423 RESID 23 (D): ----- 0.100 ----- ----- ----- -0.069 RESID 24 (Y): ----- -0.048 ----- ----- ----- -0.106 RESID 25 (C): ----- 0.073 ----- ----- ----- -0.022 RESID 26 (L): ----- -0.435 ----- ----- ----- -0.201 RESID 27 (R): ----- -0.253 ----- ----- ----- 0.504 RESID 28 (E): ----- -0.073 ----- ----- ----- 0.112 RESID 29 (C): ----- -0.046 ----- ----- ----- 0.349 RESID 30 (K): ----- ----- ----- ----- ----- 0.102 RESID 31 (Q): ----- -0.154 ----- ----- ----- 0.300 RESID 32 (Q): ----- 0.142 ----- ----- ----- 0.035 RESID 33 (Y): ----- 0.333 ----- ----- ----- 0.168 RESID 34 (G): ----- ----- ----- ----- ----- -0.092 RESID 35 (K): ----- -0.136 ----- ----- ----- -0.082 RESID 36 (S): ----- 0.070 ----- ----- ----- -0.054 RESID 37 (S): ----- -0.186 ----- ----- ----- 0.169 RESID 38 (G): ----- ----- ----- ----- ----- -0.679 RESID 39 (G): ----- ----- ----- ----- ----- -0.266 RESID 40 (Y): ----- -0.226 ----- ----- ----- 0.067 RESID 41 (C): ----- -0.247 ----- ----- ----- 0.347 RESID 42 (Y): ----- 0.117 ----- ----- ----- 0.197 RESID 43 (A): ----- -0.270 ----- ----- ----- 0.695 RESID 44 (F): ----- -0.700 ----- ----- ----- -1.767 RESID 45 (A): ----- 0.426 ----- ----- ----- 0.092 RESID 46 (C): ----- 0.271 ----- ----- ----- -0.378 RESID 47 (W): ----- -0.548 ----- ----- ----- 0.580 RESID 48 (C): ----- 0.252 ----- ----- ----- -0.154 RESID 49 (T): ----- -0.087 ----- ----- ----- -0.856 RESID 50 (H): ----- -0.090 ----- ----- ----- 0.435 RESID 51 (L): ----- -0.292 ----- ----- ----- 0.375 RESID 52 (Y): ----- 0.108 ----- ----- ----- -0.576 RESID 53 (E): ----- -0.136 ----- ----- ----- 0.950 RESID 54 (Q): ----- 0.088 ----- ----- ----- 0.319 RESID 55 (A): ----- -0.228 ----- ----- ----- -0.146 RESID 56 (V): ----- -0.275 ----- ----- ----- 0.249 RESID 57 (V): ----- -0.045 ----- ----- ----- 0.026 RESID 58 (W): ----- -0.920 ----- ----- ----- -0.018 RESID 60 (L): ----- -1.433 ----- ----- ----- ----- RESID 61 (P): ----- -0.329 ----- ----- ----- ----- RESID 62 (N): ----- -0.011 ----- ----- ----- -0.265 RESID 63 (K): ----- 0.256 ----- ----- ----- -0.669 RESID 64 (T): ----- 0.424 ----- ----- ----- 0.657 RESID 65 (C): ----- 0.035 ----- ----- ----- -0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 54 Average Difference: 0.035 +/- 0.463 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: 0.523 ppm Count: 61 Average Difference: -0.052 +/- 0.525 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.990 -0.406 RESID 2 (E): H 7.952 7.952 7.921 0.031 RESID 3 (G): H 7.196 7.196 7.757 -0.561 RESID 4 (Y): HA 4.936 4.936 4.563 0.373 RESID 4 (Y): H 9.143 9.143 8.427 0.716 RESID 5 (L): HA 4.602 4.602 4.378 0.224 RESID 5 (L): H 7.686 7.686 7.510 0.176 RESID 6 (V): HA 5.219 5.219 4.358 0.861 RESID 6 (V): H 7.065 7.065 8.157 -1.092 RESID 7 (S): HA 4.877 4.877 4.427 0.450 RESID 7 (S): H 8.326 8.326 8.411 -0.085 RESID 8 (K): HA 4.077 4.077 4.032 0.045 RESID 8 (K): H 9.237 9.237 8.785 0.452 RESID 9 (S): HA 4.442 4.442 4.693 -0.251 RESID 9 (S): H 8.019 8.019 7.961 0.058 RESID 10 (T): HA 4.529 4.529 4.611 -0.082 RESID 10 (T): H 7.628 7.628 7.676 -0.048 RESID 11 (G): H 8.414 8.414 7.949 0.465 RESID 12 (C): HA 4.979 4.979 3.264 1.715 RESID 12 (C): H 8.094 8.094 8.030 0.064 RESID 13 (K): HA 4.583 4.583 4.353 0.230 RESID 13 (K): H 8.301 8.301 8.004 0.297 RESID 14 (Y): HA 4.701 4.701 4.741 -0.040 RESID 14 (Y): H 9.277 9.277 8.157 1.120 RESID 15 (E): HA 4.658 4.658 4.635 0.023 RESID 15 (E): H 8.299 8.299 8.635 -0.336 RESID 16 (C): HA 4.827 4.827 4.537 0.290 RESID 16 (C): H 8.164 8.164 8.744 -0.580 RESID 17 (L): H 8.495 8.495 8.467 0.028 RESID 18 (K): H 8.450 8.450 7.884 0.566 RESID 19 (L): HA 3.637 3.637 4.228 -0.591 RESID 19 (L): H 8.235 8.235 8.476 -0.241 RESID 20 (G): H 9.046 9.046 8.239 0.807 RESID 21 (D): HA 4.625 4.625 4.549 0.076 RESID 21 (D): H 8.512 8.512 8.475 0.037 RESID 22 (N): HA 4.840 4.840 4.874 -0.034 RESID 22 (N): H 9.113 9.113 8.337 0.776 RESID 23 (D): HA 4.522 4.522 4.419 0.103 RESID 23 (D): H 9.011 9.011 8.817 0.194 RESID 24 (Y): HA 4.330 4.330 4.202 0.128 RESID 24 (Y): H 8.046 8.046 7.975 0.071 RESID 25 (C): HA 4.215 4.215 4.157 0.058 RESID 25 (C): H 8.202 8.202 7.834 0.368 RESID 26 (L): HA 3.715 3.715 4.006 -0.291 RESID 26 (L): H 8.233 8.233 7.955 0.278 RESID 27 (R): HA 3.868 3.868 3.973 -0.105 RESID 27 (R): H 8.004 8.004 8.624 -0.620 RESID 28 (E): HA 3.866 3.866 4.217 -0.351 RESID 28 (E): H 8.338 8.338 7.666 0.672 RESID 29 (C): HA 4.338 4.338 4.340 -0.002 RESID 29 (C): H 8.662 8.662 8.239 0.423 RESID 30 (K): H 7.952 7.952 8.420 -0.468 RESID 31 (Q): HA 3.903 3.903 4.031 -0.128 RESID 31 (Q): H 8.240 8.240 7.494 0.746 RESID 32 (Q): HA 4.109 4.109 3.961 0.148 RESID 32 (Q): H 7.605 7.605 8.037 -0.432 RESID 33 (Y): HA 4.958 4.958 4.613 0.345 RESID 33 (Y): H 8.270 8.270 7.866 0.404 RESID 34 (G): H 7.731 7.731 7.473 0.258 RESID 35 (K): HA 3.890 3.890 4.045 -0.155 RESID 35 (K): H 8.607 8.607 8.642 -0.035 RESID 36 (S): HA 4.490 4.490 4.366 0.124 RESID 36 (S): H 8.437 8.437 7.979 0.458 RESID 37 (S): HA 4.637 4.637 4.519 0.118 RESID 37 (S): H 7.873 7.873 7.590 0.283 RESID 38 (G): H 7.872 7.872 8.617 -0.745 RESID 39 (G): H 7.917 7.917 8.212 -0.295 RESID 40 (Y): HA 4.828 4.828 5.256 -0.428 RESID 40 (Y): H 8.940 8.940 8.803 0.137 RESID 41 (C): HA 5.205 5.205 4.865 0.340 RESID 41 (C): H 9.285 9.285 8.995 0.290 RESID 42 (Y): HA 4.944 4.944 4.623 0.321 RESID 42 (Y): H 9.410 9.410 9.265 0.145 RESID 43 (A): HA 3.449 3.449 3.745 -0.296 RESID 43 (A): H 8.999 8.999 8.193 0.806 RESID 44 (F): HA 4.104 4.104 3.975 0.129 RESID 44 (F): H 6.125 6.125 8.166 -2.041 RESID 45 (A): HA 5.471 5.471 4.703 0.768 RESID 45 (A): H 8.097 8.097 7.721 0.376 RESID 46 (C): HA 5.280 5.280 4.575 0.705 RESID 46 (C): H 8.704 8.704 8.687 0.017 RESID 47 (W): HA 4.619 4.619 5.089 -0.470 RESID 47 (W): H 9.740 9.740 8.903 0.837 RESID 48 (C): HA 5.614 5.614 5.187 0.427 RESID 48 (C): H 8.635 8.635 8.663 -0.028 RESID 49 (T): HA 4.556 4.556 4.855 -0.299 RESID 49 (T): H 7.994 7.994 8.840 -0.846 RESID 50 (H): HA 4.087 4.087 4.094 -0.007 RESID 50 (H): H 8.919 8.919 8.472 0.447 RESID 51 (L): HA 4.239 4.239 4.120 0.119 RESID 51 (L): H 8.174 8.174 7.722 0.452 RESID 52 (Y): HA 4.555 4.555 4.333 0.222 RESID 52 (Y): H 7.970 7.970 8.380 -0.410 RESID 53 (E): HA 3.766 3.766 3.995 -0.229 RESID 53 (E): H 8.654 8.654 8.849 -0.195 RESID 54 (Q): HA 4.293 4.293 4.285 0.008 RESID 54 (Q): H 7.763 7.763 7.962 -0.199 RESID 55 (A): HA 4.012 4.012 4.405 -0.393 RESID 55 (A): H 7.346 7.346 7.497 -0.151 RESID 56 (V): HA 4.136 4.136 4.365 -0.229 RESID 56 (V): H 8.561 8.561 8.564 -0.003 RESID 57 (V): HA 4.610 4.610 4.724 -0.114 RESID 57 (V): H 8.118 8.118 8.087 0.031 RESID 58 (W): HA 4.096 4.096 4.995 -0.899 RESID 58 (W): H 8.512 8.512 8.609 -0.097 RESID 60 (L): HA 1.828 1.828 4.327 -2.499 RESID 61 (P): HA 4.193 4.193 4.467 -0.274 RESID 62 (N): HA 4.634 4.634 4.553 0.081 RESID 62 (N): H 8.233 8.233 8.601 -0.368 RESID 63 (K): HA 4.573 4.573 4.626 -0.053 RESID 63 (K): H 7.061 7.061 7.483 -0.422 RESID 64 (T): HA 4.431 4.431 4.441 -0.010 RESID 64 (T): H 8.457 8.457 8.284 0.173 RESID 65 (C): HA 4.718 4.718 4.813 -0.095 RESID 65 (C): H 8.852 8.852 8.562 0.290 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.561 RESID 4 (Y): ----- 0.373 ----- ----- ----- 0.716 RESID 5 (L): ----- 0.224 ----- ----- ----- 0.176 RESID 6 (V): ----- 0.861 ----- ----- ----- -1.092 RESID 7 (S): ----- 0.450 ----- ----- ----- -0.085 RESID 8 (K): ----- 0.045 ----- ----- ----- 0.452 RESID 9 (S): ----- -0.251 ----- ----- ----- 0.058 RESID 10 (T): ----- -0.082 ----- ----- ----- -0.048 RESID 11 (G): ----- ----- ----- ----- ----- 0.465 RESID 12 (C): ----- 1.715 ----- ----- ----- 0.064 RESID 13 (K): ----- 0.230 ----- ----- ----- 0.297 RESID 14 (Y): ----- -0.040 ----- ----- ----- 1.120 RESID 15 (E): ----- 0.023 ----- ----- ----- -0.336 RESID 16 (C): ----- 0.290 ----- ----- ----- -0.580 RESID 17 (L): ----- ----- ----- ----- ----- 0.028 RESID 18 (K): ----- ----- ----- ----- ----- 0.566 RESID 19 (L): ----- -0.591 ----- ----- ----- -0.241 RESID 20 (G): ----- ----- ----- ----- ----- 0.807 RESID 21 (D): ----- 0.076 ----- ----- ----- 0.037 RESID 22 (N): ----- -0.034 ----- ----- ----- 0.776 RESID 23 (D): ----- 0.103 ----- ----- ----- 0.194 RESID 24 (Y): ----- 0.128 ----- ----- ----- 0.071 RESID 25 (C): ----- 0.058 ----- ----- ----- 0.368 RESID 26 (L): ----- -0.291 ----- ----- ----- 0.278 RESID 27 (R): ----- -0.105 ----- ----- ----- -0.620 RESID 28 (E): ----- -0.351 ----- ----- ----- 0.672 RESID 29 (C): ----- -0.002 ----- ----- ----- 0.423 RESID 30 (K): ----- ----- ----- ----- ----- -0.468 RESID 31 (Q): ----- -0.128 ----- ----- ----- 0.746 RESID 32 (Q): ----- 0.148 ----- ----- ----- -0.432 RESID 33 (Y): ----- 0.345 ----- ----- ----- 0.404 RESID 34 (G): ----- ----- ----- ----- ----- 0.258 RESID 35 (K): ----- -0.155 ----- ----- ----- -0.035 RESID 36 (S): ----- 0.124 ----- ----- ----- 0.458 RESID 37 (S): ----- 0.118 ----- ----- ----- 0.283 RESID 38 (G): ----- ----- ----- ----- ----- -0.745 RESID 39 (G): ----- ----- ----- ----- ----- -0.295 RESID 40 (Y): ----- -0.428 ----- ----- ----- 0.137 RESID 41 (C): ----- 0.340 ----- ----- ----- 0.290 RESID 42 (Y): ----- 0.321 ----- ----- ----- 0.145 RESID 43 (A): ----- -0.296 ----- ----- ----- 0.806 RESID 44 (F): ----- 0.129 ----- ----- ----- -2.041 RESID 45 (A): ----- 0.768 ----- ----- ----- 0.376 RESID 46 (C): ----- 0.705 ----- ----- ----- 0.017 RESID 47 (W): ----- -0.470 ----- ----- ----- 0.837 RESID 48 (C): ----- 0.427 ----- ----- ----- -0.028 RESID 49 (T): ----- -0.299 ----- ----- ----- -0.846 RESID 50 (H): ----- -0.007 ----- ----- ----- 0.447 RESID 51 (L): ----- 0.119 ----- ----- ----- 0.452 RESID 52 (Y): ----- 0.222 ----- ----- ----- -0.410 RESID 53 (E): ----- -0.229 ----- ----- ----- -0.195 RESID 54 (Q): ----- 0.008 ----- ----- ----- -0.199 RESID 55 (A): ----- -0.393 ----- ----- ----- -0.151 RESID 56 (V): ----- -0.229 ----- ----- ----- -0.003 RESID 57 (V): ----- -0.114 ----- ----- ----- 0.031 RESID 58 (W): ----- -0.899 ----- ----- ----- -0.097 RESID 60 (L): ----- -2.499 ----- ----- ----- ----- RESID 61 (P): ----- -0.274 ----- ----- ----- ----- RESID 62 (N): ----- 0.081 ----- ----- ----- -0.368 RESID 63 (K): ----- -0.053 ----- ----- ----- -0.422 RESID 64 (T): ----- -0.010 ----- ----- ----- 0.173 RESID 65 (C): ----- -0.095 ----- ----- ----- 0.290 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.524 ppm Count: 54 Average Difference: 0.006 +/- 0.529 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: 0.527 ppm Count: 61 Average Difference: -0.057 +/- 0.528 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.084 -0.500 RESID 2 (E): H 7.952 7.952 8.507 -0.555 RESID 3 (G): H 7.196 7.196 7.756 -0.560 RESID 4 (Y): HA 4.936 4.936 4.527 0.409 RESID 4 (Y): H 9.143 9.143 8.188 0.955 RESID 5 (L): HA 4.602 4.602 4.155 0.447 RESID 5 (L): H 7.686 7.686 7.723 -0.037 RESID 6 (V): HA 5.219 5.219 4.164 1.055 RESID 6 (V): H 7.065 7.065 7.855 -0.790 RESID 7 (S): HA 4.877 4.877 4.437 0.440 RESID 7 (S): H 8.326 8.326 8.269 0.057 RESID 8 (K): HA 4.077 4.077 4.005 0.072 RESID 8 (K): H 9.237 9.237 8.864 0.373 RESID 9 (S): HA 4.442 4.442 4.372 0.070 RESID 9 (S): H 8.019 8.019 8.188 -0.169 RESID 10 (T): HA 4.529 4.529 4.544 -0.015 RESID 10 (T): H 7.628 7.628 7.446 0.182 RESID 11 (G): H 8.414 8.414 7.645 0.769 RESID 12 (C): HA 4.979 4.979 4.754 0.225 RESID 12 (C): H 8.094 8.094 8.021 0.073 RESID 13 (K): HA 4.583 4.583 4.600 -0.017 RESID 13 (K): H 8.301 8.301 8.956 -0.655 RESID 14 (Y): HA 4.701 4.701 5.000 -0.299 RESID 14 (Y): H 9.277 9.277 7.872 1.405 RESID 15 (E): HA 4.658 4.658 4.652 0.006 RESID 15 (E): H 8.299 8.299 8.582 -0.283 RESID 16 (C): HA 4.827 4.827 4.658 0.169 RESID 16 (C): H 8.164 8.164 8.648 -0.484 RESID 17 (L): H 8.495 8.495 8.677 -0.182 RESID 18 (K): H 8.450 8.450 7.879 0.571 RESID 19 (L): HA 3.637 3.637 4.305 -0.668 RESID 19 (L): H 8.235 8.235 8.436 -0.201 RESID 20 (G): H 9.046 9.046 8.112 0.934 RESID 21 (D): HA 4.625 4.625 4.514 0.111 RESID 21 (D): H 8.512 8.512 8.448 0.064 RESID 22 (N): HA 4.840 4.840 4.938 -0.098 RESID 22 (N): H 9.113 9.113 8.422 0.691 RESID 23 (D): HA 4.522 4.522 4.600 -0.078 RESID 23 (D): H 9.011 9.011 8.568 0.443 RESID 24 (Y): HA 4.330 4.330 4.404 -0.074 RESID 24 (Y): H 8.046 8.046 7.504 0.542 RESID 25 (C): HA 4.215 4.215 4.175 0.040 RESID 25 (C): H 8.202 8.202 9.196 -0.994 RESID 26 (L): HA 3.715 3.715 4.008 -0.293 RESID 26 (L): H 8.233 8.233 8.136 0.097 RESID 27 (R): HA 3.868 3.868 3.882 -0.014 RESID 27 (R): H 8.004 8.004 7.901 0.103 RESID 28 (E): HA 3.866 3.866 3.944 -0.078 RESID 28 (E): H 8.338 8.338 8.005 0.333 RESID 29 (C): HA 4.338 4.338 4.300 0.038 RESID 29 (C): H 8.662 8.662 8.618 0.044 RESID 30 (K): H 7.952 7.952 8.367 -0.415 RESID 31 (Q): HA 3.903 3.903 4.044 -0.141 RESID 31 (Q): H 8.240 8.240 8.025 0.215 RESID 32 (Q): HA 4.109 4.109 3.969 0.140 RESID 32 (Q): H 7.605 7.605 7.925 -0.320 RESID 33 (Y): HA 4.958 4.958 4.601 0.357 RESID 33 (Y): H 8.270 8.270 7.814 0.456 RESID 34 (G): H 7.731 7.731 7.585 0.146 RESID 35 (K): HA 3.890 3.890 4.003 -0.113 RESID 35 (K): H 8.607 8.607 8.732 -0.125 RESID 36 (S): HA 4.490 4.490 4.368 0.122 RESID 36 (S): H 8.437 8.437 8.377 0.060 RESID 37 (S): HA 4.637 4.637 4.413 0.224 RESID 37 (S): H 7.873 7.873 7.484 0.389 RESID 38 (G): H 7.872 7.872 8.713 -0.841 RESID 39 (G): H 7.917 7.917 7.936 -0.019 RESID 40 (Y): HA 4.828 4.828 5.446 -0.618 RESID 40 (Y): H 8.940 8.940 8.382 0.558 RESID 41 (C): HA 5.205 5.205 5.477 -0.272 RESID 41 (C): H 9.285 9.285 8.745 0.540 RESID 42 (Y): HA 4.944 4.944 4.597 0.347 RESID 42 (Y): H 9.410 9.410 9.450 -0.040 RESID 43 (A): HA 3.449 3.449 3.739 -0.290 RESID 43 (A): H 8.999 8.999 8.045 0.954 RESID 44 (F): HA 4.104 4.104 4.080 0.024 RESID 44 (F): H 6.125 6.125 7.672 -1.547 RESID 45 (A): HA 5.471 5.471 4.801 0.670 RESID 45 (A): H 8.097 8.097 7.773 0.324 RESID 46 (C): HA 5.280 5.280 5.134 0.146 RESID 46 (C): H 8.704 8.704 8.911 -0.207 RESID 47 (W): HA 4.619 4.619 5.122 -0.503 RESID 47 (W): H 9.740 9.740 9.232 0.508 RESID 48 (C): HA 5.614 5.614 5.236 0.378 RESID 48 (C): H 8.635 8.635 8.659 -0.024 RESID 49 (T): HA 4.556 4.556 4.652 -0.096 RESID 49 (T): H 7.994 7.994 8.662 -0.668 RESID 50 (H): HA 4.087 4.087 4.190 -0.103 RESID 50 (H): H 8.919 8.919 8.377 0.542 RESID 51 (L): HA 4.239 4.239 3.984 0.255 RESID 51 (L): H 8.174 8.174 7.408 0.766 RESID 52 (Y): HA 4.555 4.555 4.562 -0.007 RESID 52 (Y): H 7.970 7.970 8.079 -0.109 RESID 53 (E): HA 3.766 3.766 4.008 -0.242 RESID 53 (E): H 8.654 8.654 9.066 -0.412 RESID 54 (Q): HA 4.293 4.293 4.372 -0.079 RESID 54 (Q): H 7.763 7.763 8.296 -0.533 RESID 55 (A): HA 4.012 4.012 4.442 -0.430 RESID 55 (A): H 7.346 7.346 7.572 -0.226 RESID 56 (V): HA 4.136 4.136 4.191 -0.055 RESID 56 (V): H 8.561 8.561 8.809 -0.248 RESID 57 (V): HA 4.610 4.610 4.399 0.211 RESID 57 (V): H 8.118 8.118 7.601 0.517 RESID 58 (W): HA 4.096 4.096 5.153 -1.057 RESID 58 (W): H 8.512 8.512 8.492 0.020 RESID 60 (L): HA 1.828 1.828 4.112 -2.284 RESID 61 (P): HA 4.193 4.193 4.623 -0.430 RESID 62 (N): HA 4.634 4.634 4.810 -0.176 RESID 62 (N): H 8.233 8.233 8.513 -0.280 RESID 63 (K): HA 4.573 4.573 4.614 -0.041 RESID 63 (K): H 7.061 7.061 7.563 -0.502 RESID 64 (T): HA 4.431 4.431 4.374 0.057 RESID 64 (T): H 8.457 8.457 8.240 0.217 RESID 65 (C): HA 4.718 4.718 4.450 0.268 RESID 65 (C): H 8.852 8.852 8.649 0.203 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.560 RESID 4 (Y): ----- 0.409 ----- ----- ----- 0.955 RESID 5 (L): ----- 0.447 ----- ----- ----- -0.037 RESID 6 (V): ----- 1.055 ----- ----- ----- -0.790 RESID 7 (S): ----- 0.440 ----- ----- ----- 0.057 RESID 8 (K): ----- 0.072 ----- ----- ----- 0.373 RESID 9 (S): ----- 0.070 ----- ----- ----- -0.169 RESID 10 (T): ----- -0.015 ----- ----- ----- 0.182 RESID 11 (G): ----- ----- ----- ----- ----- 0.769 RESID 12 (C): ----- 0.225 ----- ----- ----- 0.073 RESID 13 (K): ----- -0.017 ----- ----- ----- -0.655 RESID 14 (Y): ----- -0.299 ----- ----- ----- 1.405 RESID 15 (E): ----- 0.006 ----- ----- ----- -0.283 RESID 16 (C): ----- 0.169 ----- ----- ----- -0.484 RESID 17 (L): ----- ----- ----- ----- ----- -0.182 RESID 18 (K): ----- ----- ----- ----- ----- 0.571 RESID 19 (L): ----- -0.668 ----- ----- ----- -0.201 RESID 20 (G): ----- ----- ----- ----- ----- 0.934 RESID 21 (D): ----- 0.111 ----- ----- ----- 0.064 RESID 22 (N): ----- -0.098 ----- ----- ----- 0.691 RESID 23 (D): ----- -0.078 ----- ----- ----- 0.443 RESID 24 (Y): ----- -0.074 ----- ----- ----- 0.542 RESID 25 (C): ----- 0.040 ----- ----- ----- -0.994 RESID 26 (L): ----- -0.293 ----- ----- ----- 0.097 RESID 27 (R): ----- -0.014 ----- ----- ----- 0.103 RESID 28 (E): ----- -0.078 ----- ----- ----- 0.333 RESID 29 (C): ----- 0.038 ----- ----- ----- 0.044 RESID 30 (K): ----- ----- ----- ----- ----- -0.415 RESID 31 (Q): ----- -0.141 ----- ----- ----- 0.215 RESID 32 (Q): ----- 0.140 ----- ----- ----- -0.320 RESID 33 (Y): ----- 0.357 ----- ----- ----- 0.456 RESID 34 (G): ----- ----- ----- ----- ----- 0.146 RESID 35 (K): ----- -0.113 ----- ----- ----- -0.125 RESID 36 (S): ----- 0.122 ----- ----- ----- 0.060 RESID 37 (S): ----- 0.224 ----- ----- ----- 0.389 RESID 38 (G): ----- ----- ----- ----- ----- -0.841 RESID 39 (G): ----- ----- ----- ----- ----- -0.019 RESID 40 (Y): ----- -0.618 ----- ----- ----- 0.558 RESID 41 (C): ----- -0.272 ----- ----- ----- 0.540 RESID 42 (Y): ----- 0.347 ----- ----- ----- -0.040 RESID 43 (A): ----- -0.290 ----- ----- ----- 0.954 RESID 44 (F): ----- 0.024 ----- ----- ----- -1.547 RESID 45 (A): ----- 0.670 ----- ----- ----- 0.324 RESID 46 (C): ----- 0.146 ----- ----- ----- -0.207 RESID 47 (W): ----- -0.503 ----- ----- ----- 0.508 RESID 48 (C): ----- 0.378 ----- ----- ----- -0.024 RESID 49 (T): ----- -0.096 ----- ----- ----- -0.668 RESID 50 (H): ----- -0.103 ----- ----- ----- 0.542 RESID 51 (L): ----- 0.255 ----- ----- ----- 0.766 RESID 52 (Y): ----- -0.007 ----- ----- ----- -0.109 RESID 53 (E): ----- -0.242 ----- ----- ----- -0.412 RESID 54 (Q): ----- -0.079 ----- ----- ----- -0.533 RESID 55 (A): ----- -0.430 ----- ----- ----- -0.226 RESID 56 (V): ----- -0.055 ----- ----- ----- -0.248 RESID 57 (V): ----- 0.211 ----- ----- ----- 0.517 RESID 58 (W): ----- -1.057 ----- ----- ----- 0.020 RESID 60 (L): ----- -2.284 ----- ----- ----- ----- RESID 61 (P): ----- -0.430 ----- ----- ----- ----- RESID 62 (N): ----- -0.176 ----- ----- ----- -0.280 RESID 63 (K): ----- -0.041 ----- ----- ----- -0.502 RESID 64 (T): ----- 0.057 ----- ----- ----- 0.217 RESID 65 (C): ----- 0.268 ----- ----- ----- 0.203 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.461 ppm Count: 54 Average Difference: 0.052 +/- 0.462 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: 0.534 ppm Count: 61 Average Difference: -0.043 +/- 0.536 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.487 0.097 RESID 2 (E): H 7.952 7.952 8.321 -0.369 RESID 3 (G): H 7.196 7.196 6.941 0.255 RESID 4 (Y): HA 4.936 4.936 5.047 -0.111 RESID 4 (Y): H 9.143 9.143 8.340 0.803 RESID 5 (L): HA 4.602 4.602 4.622 -0.020 RESID 5 (L): H 7.686 7.686 8.779 -1.093 RESID 6 (V): HA 5.219 5.219 4.557 0.662 RESID 6 (V): H 7.065 7.065 8.093 -1.028 RESID 7 (S): HA 4.877 4.877 4.806 0.071 RESID 7 (S): H 8.326 8.326 8.866 -0.540 RESID 8 (K): HA 4.077 4.077 4.033 0.044 RESID 8 (K): H 9.237 9.237 8.903 0.334 RESID 9 (S): HA 4.442 4.442 4.728 -0.286 RESID 9 (S): H 8.019 8.019 7.790 0.229 RESID 10 (T): HA 4.529 4.529 4.552 -0.023 RESID 10 (T): H 7.628 7.628 7.550 0.078 RESID 11 (G): H 8.414 8.414 7.431 0.983 RESID 12 (C): HA 4.979 4.979 4.651 0.328 RESID 12 (C): H 8.094 8.094 8.235 -0.141 RESID 13 (K): HA 4.583 4.583 4.271 0.312 RESID 13 (K): H 8.301 8.301 8.318 -0.017 RESID 14 (Y): HA 4.701 4.701 4.400 0.301 RESID 14 (Y): H 9.277 9.277 7.963 1.314 RESID 15 (E): HA 4.658 4.658 4.561 0.097 RESID 15 (E): H 8.299 8.299 8.481 -0.182 RESID 16 (C): HA 4.827 4.827 4.458 0.369 RESID 16 (C): H 8.164 8.164 8.339 -0.175 RESID 17 (L): H 8.495 8.495 8.414 0.081 RESID 18 (K): H 8.450 8.450 8.003 0.447 RESID 19 (L): HA 3.637 3.637 4.383 -0.746 RESID 19 (L): H 8.235 8.235 8.439 -0.204 RESID 20 (G): H 9.046 9.046 8.840 0.206 RESID 21 (D): HA 4.625 4.625 4.404 0.221 RESID 21 (D): H 8.512 8.512 8.480 0.032 RESID 22 (N): HA 4.840 4.840 4.976 -0.136 RESID 22 (N): H 9.113 9.113 8.730 0.383 RESID 23 (D): HA 4.522 4.522 4.438 0.084 RESID 23 (D): H 9.011 9.011 8.837 0.174 RESID 24 (Y): HA 4.330 4.330 4.342 -0.012 RESID 24 (Y): H 8.046 8.046 7.901 0.145 RESID 25 (C): HA 4.215 4.215 4.430 -0.215 RESID 25 (C): H 8.202 8.202 7.793 0.409 RESID 26 (L): HA 3.715 3.715 4.011 -0.296 RESID 26 (L): H 8.233 8.233 8.126 0.107 RESID 27 (R): HA 3.868 3.868 3.978 -0.110 RESID 27 (R): H 8.004 8.004 8.532 -0.528 RESID 28 (E): HA 3.866 3.866 4.289 -0.423 RESID 28 (E): H 8.338 8.338 7.842 0.496 RESID 29 (C): HA 4.338 4.338 4.310 0.028 RESID 29 (C): H 8.662 8.662 8.535 0.127 RESID 30 (K): H 7.952 7.952 8.618 -0.666 RESID 31 (Q): HA 3.903 3.903 4.142 -0.239 RESID 31 (Q): H 8.240 8.240 7.926 0.314 RESID 32 (Q): HA 4.109 4.109 4.068 0.041 RESID 32 (Q): H 7.605 7.605 7.540 0.065 RESID 33 (Y): HA 4.958 4.958 4.605 0.353 RESID 33 (Y): H 8.270 8.270 8.356 -0.086 RESID 34 (G): H 7.731 7.731 7.711 0.020 RESID 35 (K): HA 3.890 3.890 4.218 -0.328 RESID 35 (K): H 8.607 8.607 8.671 -0.064 RESID 36 (S): HA 4.490 4.490 4.382 0.108 RESID 36 (S): H 8.437 8.437 8.367 0.070 RESID 37 (S): HA 4.637 4.637 4.876 -0.239 RESID 37 (S): H 7.873 7.873 7.580 0.293 RESID 38 (G): H 7.872 7.872 8.560 -0.688 RESID 39 (G): H 7.917 7.917 8.121 -0.204 RESID 40 (Y): HA 4.828 4.828 5.148 -0.320 RESID 40 (Y): H 8.940 8.940 8.993 -0.053 RESID 41 (C): HA 5.205 5.205 5.112 0.093 RESID 41 (C): H 9.285 9.285 8.880 0.405 RESID 42 (Y): HA 4.944 4.944 4.652 0.292 RESID 42 (Y): H 9.410 9.410 8.905 0.505 RESID 43 (A): HA 3.449 3.449 3.268 0.181 RESID 43 (A): H 8.999 8.999 8.212 0.787 RESID 44 (F): HA 4.104 4.104 4.632 -0.528 RESID 44 (F): H 6.125 6.125 8.073 -1.948 RESID 45 (A): HA 5.471 5.471 4.860 0.611 RESID 45 (A): H 8.097 8.097 7.948 0.149 RESID 46 (C): HA 5.280 5.280 4.876 0.404 RESID 46 (C): H 8.704 8.704 8.883 -0.179 RESID 47 (W): HA 4.619 4.619 5.241 -0.622 RESID 47 (W): H 9.740 9.740 9.282 0.458 RESID 48 (C): HA 5.614 5.614 5.204 0.410 RESID 48 (C): H 8.635 8.635 8.462 0.173 RESID 49 (T): HA 4.556 4.556 4.693 -0.137 RESID 49 (T): H 7.994 7.994 8.788 -0.794 RESID 50 (H): HA 4.087 4.087 4.084 0.003 RESID 50 (H): H 8.919 8.919 8.714 0.205 RESID 51 (L): HA 4.239 4.239 4.576 -0.337 RESID 51 (L): H 8.174 8.174 7.918 0.256 RESID 52 (Y): HA 4.555 4.555 4.650 -0.095 RESID 52 (Y): H 7.970 7.970 8.361 -0.391 RESID 53 (E): HA 3.766 3.766 3.929 -0.164 RESID 53 (E): H 8.654 8.654 8.914 -0.260 RESID 54 (Q): HA 4.293 4.293 4.305 -0.012 RESID 54 (Q): H 7.763 7.763 8.058 -0.295 RESID 55 (A): HA 4.012 4.012 4.352 -0.340 RESID 55 (A): H 7.346 7.346 7.633 -0.287 RESID 56 (V): HA 4.136 4.136 4.073 0.063 RESID 56 (V): H 8.561 8.561 8.707 -0.146 RESID 57 (V): HA 4.610 4.610 4.253 0.357 RESID 57 (V): H 8.118 8.118 7.564 0.554 RESID 58 (W): HA 4.096 4.096 5.089 -0.993 RESID 58 (W): H 8.512 8.512 8.209 0.303 RESID 60 (L): HA 1.828 1.828 4.458 -2.630 RESID 61 (P): HA 4.193 4.193 4.410 -0.217 RESID 62 (N): HA 4.634 4.634 4.656 -0.022 RESID 62 (N): H 8.233 8.233 8.422 -0.189 RESID 63 (K): HA 4.573 4.573 4.395 0.178 RESID 63 (K): H 7.061 7.061 7.846 -0.785 RESID 64 (T): HA 4.431 4.431 4.229 0.202 RESID 64 (T): H 8.457 8.457 8.175 0.282 RESID 65 (C): HA 4.718 4.718 4.497 0.221 RESID 65 (C): H 8.852 8.852 8.479 0.373 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.255 RESID 4 (Y): ----- -0.111 ----- ----- ----- 0.803 RESID 5 (L): ----- -0.020 ----- ----- ----- -1.093 RESID 6 (V): ----- 0.662 ----- ----- ----- -1.028 RESID 7 (S): ----- 0.071 ----- ----- ----- -0.540 RESID 8 (K): ----- 0.044 ----- ----- ----- 0.334 RESID 9 (S): ----- -0.286 ----- ----- ----- 0.229 RESID 10 (T): ----- -0.023 ----- ----- ----- 0.078 RESID 11 (G): ----- ----- ----- ----- ----- 0.983 RESID 12 (C): ----- 0.328 ----- ----- ----- -0.141 RESID 13 (K): ----- 0.312 ----- ----- ----- -0.017 RESID 14 (Y): ----- 0.301 ----- ----- ----- 1.314 RESID 15 (E): ----- 0.097 ----- ----- ----- -0.182 RESID 16 (C): ----- 0.369 ----- ----- ----- -0.175 RESID 17 (L): ----- ----- ----- ----- ----- 0.081 RESID 18 (K): ----- ----- ----- ----- ----- 0.447 RESID 19 (L): ----- -0.746 ----- ----- ----- -0.204 RESID 20 (G): ----- ----- ----- ----- ----- 0.206 RESID 21 (D): ----- 0.221 ----- ----- ----- 0.032 RESID 22 (N): ----- -0.136 ----- ----- ----- 0.383 RESID 23 (D): ----- 0.084 ----- ----- ----- 0.174 RESID 24 (Y): ----- -0.012 ----- ----- ----- 0.145 RESID 25 (C): ----- -0.215 ----- ----- ----- 0.409 RESID 26 (L): ----- -0.296 ----- ----- ----- 0.107 RESID 27 (R): ----- -0.110 ----- ----- ----- -0.528 RESID 28 (E): ----- -0.423 ----- ----- ----- 0.496 RESID 29 (C): ----- 0.028 ----- ----- ----- 0.127 RESID 30 (K): ----- ----- ----- ----- ----- -0.666 RESID 31 (Q): ----- -0.239 ----- ----- ----- 0.314 RESID 32 (Q): ----- 0.041 ----- ----- ----- 0.065 RESID 33 (Y): ----- 0.353 ----- ----- ----- -0.086 RESID 34 (G): ----- ----- ----- ----- ----- 0.020 RESID 35 (K): ----- -0.328 ----- ----- ----- -0.064 RESID 36 (S): ----- 0.108 ----- ----- ----- 0.070 RESID 37 (S): ----- -0.239 ----- ----- ----- 0.293 RESID 38 (G): ----- ----- ----- ----- ----- -0.688 RESID 39 (G): ----- ----- ----- ----- ----- -0.204 RESID 40 (Y): ----- -0.320 ----- ----- ----- -0.053 RESID 41 (C): ----- 0.093 ----- ----- ----- 0.405 RESID 42 (Y): ----- 0.292 ----- ----- ----- 0.505 RESID 43 (A): ----- 0.181 ----- ----- ----- 0.787 RESID 44 (F): ----- -0.528 ----- ----- ----- -1.948 RESID 45 (A): ----- 0.611 ----- ----- ----- 0.149 RESID 46 (C): ----- 0.404 ----- ----- ----- -0.179 RESID 47 (W): ----- -0.622 ----- ----- ----- 0.458 RESID 48 (C): ----- 0.410 ----- ----- ----- 0.173 RESID 49 (T): ----- -0.137 ----- ----- ----- -0.794 RESID 50 (H): ----- 0.003 ----- ----- ----- 0.205 RESID 51 (L): ----- -0.337 ----- ----- ----- 0.256 RESID 52 (Y): ----- -0.095 ----- ----- ----- -0.391 RESID 53 (E): ----- -0.164 ----- ----- ----- -0.260 RESID 54 (Q): ----- -0.012 ----- ----- ----- -0.295 RESID 55 (A): ----- -0.340 ----- ----- ----- -0.287 RESID 56 (V): ----- 0.063 ----- ----- ----- -0.146 RESID 57 (V): ----- 0.357 ----- ----- ----- 0.554 RESID 58 (W): ----- -0.993 ----- ----- ----- 0.303 RESID 60 (L): ----- -2.630 ----- ----- ----- ----- RESID 61 (P): ----- -0.217 ----- ----- ----- ----- RESID 62 (N): ----- -0.022 ----- ----- ----- -0.189 RESID 63 (K): ----- 0.178 ----- ----- ----- -0.785 RESID 64 (T): ----- 0.202 ----- ----- ----- 0.282 RESID 65 (C): ----- 0.221 ----- ----- ----- 0.373 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.479 ppm Count: 54 Average Difference: 0.064 +/- 0.479 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: 0.516 ppm Count: 61 Average Difference: -0.008 +/- 0.521 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.081 -0.497 RESID 2 (E): H 7.952 7.952 8.518 -0.566 RESID 3 (G): H 7.196 7.196 7.872 -0.676 RESID 4 (Y): HA 4.936 4.936 4.682 0.254 RESID 4 (Y): H 9.143 9.143 7.800 1.343 RESID 5 (L): HA 4.602 4.602 4.157 0.445 RESID 5 (L): H 7.686 7.686 7.826 -0.140 RESID 6 (V): HA 5.219 5.219 4.675 0.544 RESID 6 (V): H 7.065 7.065 8.098 -1.033 RESID 7 (S): HA 4.877 4.877 5.004 -0.127 RESID 7 (S): H 8.326 8.326 7.869 0.457 RESID 8 (K): HA 4.077 4.077 4.163 -0.086 RESID 8 (K): H 9.237 9.237 8.923 0.314 RESID 9 (S): HA 4.442 4.442 4.369 0.073 RESID 9 (S): H 8.019 8.019 8.008 0.011 RESID 10 (T): HA 4.529 4.529 4.312 0.217 RESID 10 (T): H 7.628 7.628 7.907 -0.279 RESID 11 (G): H 8.414 8.414 7.499 0.915 RESID 12 (C): HA 4.979 4.979 4.571 0.408 RESID 12 (C): H 8.094 8.094 8.098 -0.004 RESID 13 (K): HA 4.583 4.583 4.378 0.205 RESID 13 (K): H 8.301 8.301 8.378 -0.077 RESID 14 (Y): HA 4.701 4.701 5.329 -0.628 RESID 14 (Y): H 9.277 9.277 7.633 1.644 RESID 15 (E): HA 4.658 4.658 4.414 0.244 RESID 15 (E): H 8.299 8.299 8.566 -0.267 RESID 16 (C): HA 4.827 4.827 4.379 0.448 RESID 16 (C): H 8.164 8.164 8.815 -0.651 RESID 17 (L): H 8.495 8.495 8.683 -0.188 RESID 18 (K): H 8.450 8.450 7.108 1.342 RESID 19 (L): HA 3.637 3.637 4.211 -0.574 RESID 19 (L): H 8.235 8.235 8.616 -0.381 RESID 20 (G): H 9.046 9.046 8.776 0.270 RESID 21 (D): HA 4.625 4.625 4.934 -0.309 RESID 21 (D): H 8.512 8.512 7.533 0.979 RESID 22 (N): HA 4.840 4.840 4.788 0.052 RESID 22 (N): H 9.113 9.113 8.311 0.802 RESID 23 (D): HA 4.522 4.522 4.336 0.186 RESID 23 (D): H 9.011 9.011 8.943 0.068 RESID 24 (Y): HA 4.330 4.330 4.393 -0.063 RESID 24 (Y): H 8.046 8.046 7.930 0.116 RESID 25 (C): HA 4.215 4.215 4.250 -0.035 RESID 25 (C): H 8.202 8.202 8.474 -0.272 RESID 26 (L): HA 3.715 3.715 3.728 -0.013 RESID 26 (L): H 8.233 8.233 8.449 -0.216 RESID 27 (R): HA 3.868 3.868 3.989 -0.121 RESID 27 (R): H 8.004 8.004 7.615 0.389 RESID 28 (E): HA 3.866 3.866 4.265 -0.399 RESID 28 (E): H 8.338 8.338 8.308 0.030 RESID 29 (C): HA 4.338 4.338 4.381 -0.043 RESID 29 (C): H 8.662 8.662 7.719 0.943 RESID 30 (K): H 7.952 7.952 7.909 0.043 RESID 31 (Q): HA 3.903 3.903 4.101 -0.198 RESID 31 (Q): H 8.240 8.240 8.154 0.086 RESID 32 (Q): HA 4.109 4.109 4.135 -0.026 RESID 32 (Q): H 7.605 7.605 7.606 -0.001 RESID 33 (Y): HA 4.958 4.958 4.542 0.416 RESID 33 (Y): H 8.270 8.270 8.210 0.060 RESID 34 (G): H 7.731 7.731 7.540 0.191 RESID 35 (K): HA 3.890 3.890 3.964 -0.074 RESID 35 (K): H 8.607 8.607 8.621 -0.014 RESID 36 (S): HA 4.490 4.490 4.500 -0.010 RESID 36 (S): H 8.437 8.437 8.210 0.227 RESID 37 (S): HA 4.637 4.637 4.627 0.010 RESID 37 (S): H 7.873 7.873 7.659 0.214 RESID 38 (G): H 7.872 7.872 8.508 -0.636 RESID 39 (G): H 7.917 7.917 7.985 -0.068 RESID 40 (Y): HA 4.828 4.828 4.847 -0.019 RESID 40 (Y): H 8.940 8.940 8.776 0.164 RESID 41 (C): HA 5.205 5.205 5.577 -0.372 RESID 41 (C): H 9.285 9.285 8.523 0.762 RESID 42 (Y): HA 4.944 4.944 4.423 0.521 RESID 42 (Y): H 9.410 9.410 9.269 0.141 RESID 43 (A): HA 3.449 3.449 3.936 -0.487 RESID 43 (A): H 8.999 8.999 8.727 0.272 RESID 44 (F): HA 4.104 4.104 3.858 0.246 RESID 44 (F): H 6.125 6.125 8.272 -2.147 RESID 45 (A): HA 5.471 5.471 4.761 0.710 RESID 45 (A): H 8.097 8.097 8.085 0.012 RESID 46 (C): HA 5.280 5.280 4.509 0.771 RESID 46 (C): H 8.704 8.704 8.795 -0.091 RESID 47 (W): HA 4.619 4.619 4.951 -0.332 RESID 47 (W): H 9.740 9.740 9.122 0.618 RESID 48 (C): HA 5.614 5.614 5.225 0.389 RESID 48 (C): H 8.635 8.635 8.299 0.336 RESID 49 (T): HA 4.556 4.556 4.859 -0.303 RESID 49 (T): H 7.994 7.994 8.627 -0.633 RESID 50 (H): HA 4.087 4.087 4.131 -0.044 RESID 50 (H): H 8.919 8.919 8.472 0.447 RESID 51 (L): HA 4.239 4.239 4.820 -0.581 RESID 51 (L): H 8.174 8.174 7.369 0.805 RESID 52 (Y): HA 4.555 4.555 4.690 -0.135 RESID 52 (Y): H 7.970 7.970 8.725 -0.755 RESID 53 (E): HA 3.766 3.766 4.033 -0.267 RESID 53 (E): H 8.654 8.654 8.915 -0.261 RESID 54 (Q): HA 4.293 4.293 4.311 -0.018 RESID 54 (Q): H 7.763 7.763 8.202 -0.439 RESID 55 (A): HA 4.012 4.012 4.507 -0.495 RESID 55 (A): H 7.346 7.346 7.735 -0.389 RESID 56 (V): HA 4.136 4.136 4.395 -0.259 RESID 56 (V): H 8.561 8.561 8.423 0.138 RESID 57 (V): HA 4.610 4.610 4.632 -0.022 RESID 57 (V): H 8.118 8.118 8.107 0.011 RESID 58 (W): HA 4.096 4.096 5.081 -0.985 RESID 58 (W): H 8.512 8.512 8.820 -0.308 RESID 60 (L): HA 1.828 1.828 4.791 -2.963 RESID 61 (P): HA 4.193 4.193 4.608 -0.415 RESID 62 (N): HA 4.634 4.634 4.582 0.052 RESID 62 (N): H 8.233 8.233 8.615 -0.382 RESID 63 (K): HA 4.573 4.573 4.393 0.180 RESID 63 (K): H 7.061 7.061 7.877 -0.816 RESID 64 (T): HA 4.431 4.431 4.326 0.105 RESID 64 (T): H 8.457 8.457 8.455 0.002 RESID 65 (C): HA 4.718 4.718 4.381 0.337 RESID 65 (C): H 8.852 8.852 8.659 0.193 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.676 RESID 4 (Y): ----- 0.254 ----- ----- ----- 1.343 RESID 5 (L): ----- 0.445 ----- ----- ----- -0.140 RESID 6 (V): ----- 0.544 ----- ----- ----- -1.033 RESID 7 (S): ----- -0.127 ----- ----- ----- 0.457 RESID 8 (K): ----- -0.086 ----- ----- ----- 0.314 RESID 9 (S): ----- 0.073 ----- ----- ----- 0.011 RESID 10 (T): ----- 0.217 ----- ----- ----- -0.279 RESID 11 (G): ----- ----- ----- ----- ----- 0.915 RESID 12 (C): ----- 0.408 ----- ----- ----- -0.004 RESID 13 (K): ----- 0.205 ----- ----- ----- -0.077 RESID 14 (Y): ----- -0.628 ----- ----- ----- 1.644 RESID 15 (E): ----- 0.244 ----- ----- ----- -0.267 RESID 16 (C): ----- 0.448 ----- ----- ----- -0.651 RESID 17 (L): ----- ----- ----- ----- ----- -0.188 RESID 18 (K): ----- ----- ----- ----- ----- 1.342 RESID 19 (L): ----- -0.574 ----- ----- ----- -0.381 RESID 20 (G): ----- ----- ----- ----- ----- 0.270 RESID 21 (D): ----- -0.309 ----- ----- ----- 0.979 RESID 22 (N): ----- 0.052 ----- ----- ----- 0.802 RESID 23 (D): ----- 0.186 ----- ----- ----- 0.068 RESID 24 (Y): ----- -0.063 ----- ----- ----- 0.116 RESID 25 (C): ----- -0.035 ----- ----- ----- -0.272 RESID 26 (L): ----- -0.013 ----- ----- ----- -0.216 RESID 27 (R): ----- -0.121 ----- ----- ----- 0.389 RESID 28 (E): ----- -0.399 ----- ----- ----- 0.030 RESID 29 (C): ----- -0.043 ----- ----- ----- 0.943 RESID 30 (K): ----- ----- ----- ----- ----- 0.043 RESID 31 (Q): ----- -0.198 ----- ----- ----- 0.086 RESID 32 (Q): ----- -0.026 ----- ----- ----- -0.001 RESID 33 (Y): ----- 0.416 ----- ----- ----- 0.060 RESID 34 (G): ----- ----- ----- ----- ----- 0.191 RESID 35 (K): ----- -0.074 ----- ----- ----- -0.014 RESID 36 (S): ----- -0.010 ----- ----- ----- 0.227 RESID 37 (S): ----- 0.010 ----- ----- ----- 0.214 RESID 38 (G): ----- ----- ----- ----- ----- -0.636 RESID 39 (G): ----- ----- ----- ----- ----- -0.068 RESID 40 (Y): ----- -0.019 ----- ----- ----- 0.164 RESID 41 (C): ----- -0.372 ----- ----- ----- 0.762 RESID 42 (Y): ----- 0.521 ----- ----- ----- 0.141 RESID 43 (A): ----- -0.487 ----- ----- ----- 0.272 RESID 44 (F): ----- 0.246 ----- ----- ----- -2.147 RESID 45 (A): ----- 0.710 ----- ----- ----- 0.012 RESID 46 (C): ----- 0.771 ----- ----- ----- -0.091 RESID 47 (W): ----- -0.332 ----- ----- ----- 0.618 RESID 48 (C): ----- 0.389 ----- ----- ----- 0.336 RESID 49 (T): ----- -0.303 ----- ----- ----- -0.633 RESID 50 (H): ----- -0.044 ----- ----- ----- 0.447 RESID 51 (L): ----- -0.581 ----- ----- ----- 0.805 RESID 52 (Y): ----- -0.135 ----- ----- ----- -0.755 RESID 53 (E): ----- -0.267 ----- ----- ----- -0.261 RESID 54 (Q): ----- -0.018 ----- ----- ----- -0.439 RESID 55 (A): ----- -0.495 ----- ----- ----- -0.389 RESID 56 (V): ----- -0.259 ----- ----- ----- 0.138 RESID 57 (V): ----- -0.022 ----- ----- ----- 0.011 RESID 58 (W): ----- -0.985 ----- ----- ----- -0.308 RESID 60 (L): ----- -2.963 ----- ----- ----- ----- RESID 61 (P): ----- -0.415 ----- ----- ----- ----- RESID 62 (N): ----- 0.052 ----- ----- ----- -0.382 RESID 63 (K): ----- 0.180 ----- ----- ----- -0.816 RESID 64 (T): ----- 0.105 ----- ----- ----- 0.002 RESID 65 (C): ----- 0.337 ----- ----- ----- 0.193 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.537 ppm Count: 54 Average Difference: 0.076 +/- 0.537 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: 0.607 ppm Count: 61 Average Difference: -0.044 +/- 0.611 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.197 -0.613 RESID 2 (E): H 7.952 7.952 8.510 -0.558 RESID 3 (G): H 7.196 7.196 7.897 -0.701 RESID 4 (Y): HA 4.936 4.936 4.739 0.197 RESID 4 (Y): H 9.143 9.143 8.275 0.868 RESID 5 (L): HA 4.602 4.602 4.205 0.397 RESID 5 (L): H 7.686 7.686 7.562 0.124 RESID 6 (V): HA 5.219 5.219 4.602 0.617 RESID 6 (V): H 7.065 7.065 7.917 -0.852 RESID 7 (S): HA 4.877 4.877 4.894 -0.017 RESID 7 (S): H 8.326 8.326 8.560 -0.234 RESID 8 (K): HA 4.077 4.077 4.207 -0.130 RESID 8 (K): H 9.237 9.237 9.021 0.216 RESID 9 (S): HA 4.442 4.442 4.541 -0.099 RESID 9 (S): H 8.019 8.019 7.962 0.057 RESID 10 (T): HA 4.529 4.529 4.664 -0.135 RESID 10 (T): H 7.628 7.628 7.682 -0.054 RESID 11 (G): H 8.414 8.414 8.052 0.362 RESID 12 (C): HA 4.979 4.979 4.618 0.361 RESID 12 (C): H 8.094 8.094 8.501 -0.407 RESID 13 (K): HA 4.583 4.583 4.625 -0.042 RESID 13 (K): H 8.301 8.301 8.384 -0.083 RESID 14 (Y): HA 4.701 4.701 4.963 -0.262 RESID 14 (Y): H 9.277 9.277 8.369 0.908 RESID 15 (E): HA 4.658 4.658 4.560 0.098 RESID 15 (E): H 8.299 8.299 8.543 -0.244 RESID 16 (C): HA 4.827 4.827 4.490 0.337 RESID 16 (C): H 8.164 8.164 8.891 -0.727 RESID 17 (L): H 8.495 8.495 8.642 -0.147 RESID 18 (K): H 8.450 8.450 7.870 0.580 RESID 19 (L): HA 3.637 3.637 4.541 -0.904 RESID 19 (L): H 8.235 8.235 8.120 0.115 RESID 20 (G): H 9.046 9.046 8.434 0.612 RESID 21 (D): HA 4.625 4.625 4.572 0.053 RESID 21 (D): H 8.512 8.512 8.511 0.001 RESID 22 (N): HA 4.840 4.840 4.956 -0.116 RESID 22 (N): H 9.113 9.113 8.506 0.607 RESID 23 (D): HA 4.522 4.522 4.299 0.223 RESID 23 (D): H 9.011 9.011 9.082 -0.071 RESID 24 (Y): HA 4.330 4.330 4.180 0.150 RESID 24 (Y): H 8.046 8.046 8.212 -0.166 RESID 25 (C): HA 4.215 4.215 4.152 0.063 RESID 25 (C): H 8.202 8.202 7.587 0.615 RESID 26 (L): HA 3.715 3.715 3.996 -0.281 RESID 26 (L): H 8.233 8.233 7.982 0.251 RESID 27 (R): HA 3.868 3.868 4.068 -0.200 RESID 27 (R): H 8.004 8.004 8.468 -0.464 RESID 28 (E): HA 3.866 3.866 4.277 -0.411 RESID 28 (E): H 8.338 8.338 7.617 0.721 RESID 29 (C): HA 4.338 4.338 4.288 0.050 RESID 29 (C): H 8.662 8.662 8.244 0.418 RESID 30 (K): H 7.952 7.952 8.197 -0.245 RESID 31 (Q): HA 3.903 3.903 4.298 -0.395 RESID 31 (Q): H 8.240 8.240 7.529 0.711 RESID 32 (Q): HA 4.109 4.109 4.155 -0.046 RESID 32 (Q): H 7.605 7.605 7.699 -0.094 RESID 33 (Y): HA 4.958 4.958 4.276 0.682 RESID 33 (Y): H 8.270 8.270 8.185 0.085 RESID 34 (G): H 7.731 7.731 7.428 0.303 RESID 35 (K): HA 3.890 3.890 4.053 -0.163 RESID 35 (K): H 8.607 8.607 8.646 -0.039 RESID 36 (S): HA 4.490 4.490 4.433 0.057 RESID 36 (S): H 8.437 8.437 7.931 0.506 RESID 37 (S): HA 4.637 4.637 4.656 -0.019 RESID 37 (S): H 7.873 7.873 7.730 0.143 RESID 38 (G): H 7.872 7.872 8.351 -0.479 RESID 39 (G): H 7.917 7.917 8.315 -0.398 RESID 40 (Y): HA 4.828 4.828 5.458 -0.630 RESID 40 (Y): H 8.940 8.940 9.212 -0.272 RESID 41 (C): HA 5.205 5.205 5.004 0.201 RESID 41 (C): H 9.285 9.285 8.787 0.498 RESID 42 (Y): HA 4.944 4.944 3.710 1.234 RESID 42 (Y): H 9.410 9.410 8.951 0.459 RESID 43 (A): HA 3.449 3.449 4.450 -1.001 RESID 43 (A): H 8.999 8.999 8.045 0.954 RESID 44 (F): HA 4.104 4.104 5.046 -0.942 RESID 44 (F): H 6.125 6.125 7.455 -1.330 RESID 45 (A): HA 5.471 5.471 4.678 0.793 RESID 45 (A): H 8.097 8.097 7.549 0.548 RESID 46 (C): HA 5.280 5.280 4.574 0.706 RESID 46 (C): H 8.704 8.704 8.942 -0.238 RESID 47 (W): HA 4.619 4.619 5.204 -0.585 RESID 47 (W): H 9.740 9.740 9.050 0.690 RESID 48 (C): HA 5.614 5.614 5.348 0.266 RESID 48 (C): H 8.635 8.635 8.745 -0.110 RESID 49 (T): HA 4.556 4.556 4.865 -0.309 RESID 49 (T): H 7.994 7.994 8.410 -0.416 RESID 50 (H): HA 4.087 4.087 4.132 -0.045 RESID 50 (H): H 8.919 8.919 8.628 0.291 RESID 51 (L): HA 4.239 4.239 4.075 0.164 RESID 51 (L): H 8.174 8.174 7.947 0.227 RESID 52 (Y): HA 4.555 4.555 4.472 0.083 RESID 52 (Y): H 7.970 7.970 7.977 -0.007 RESID 53 (E): HA 3.766 3.766 3.982 -0.216 RESID 53 (E): H 8.654 8.654 9.015 -0.361 RESID 54 (Q): HA 4.293 4.293 4.257 0.036 RESID 54 (Q): H 7.763 7.763 8.451 -0.688 RESID 55 (A): HA 4.012 4.012 4.473 -0.461 RESID 55 (A): H 7.346 7.346 7.357 -0.011 RESID 56 (V): HA 4.136 4.136 4.144 -0.008 RESID 56 (V): H 8.561 8.561 8.426 0.135 RESID 57 (V): HA 4.610 4.610 4.733 -0.123 RESID 57 (V): H 8.118 8.118 7.855 0.263 RESID 58 (W): HA 4.096 4.096 4.886 -0.790 RESID 58 (W): H 8.512 8.512 8.580 -0.068 RESID 60 (L): HA 1.828 1.828 5.079 -3.251 RESID 61 (P): HA 4.193 4.193 4.453 -0.260 RESID 62 (N): HA 4.634 4.634 4.822 -0.188 RESID 62 (N): H 8.233 8.233 8.795 -0.562 RESID 63 (K): HA 4.573 4.573 4.722 -0.149 RESID 63 (K): H 7.061 7.061 7.729 -0.668 RESID 64 (T): HA 4.431 4.431 4.544 -0.113 RESID 64 (T): H 8.457 8.457 8.312 0.145 RESID 65 (C): HA 4.718 4.718 4.529 0.189 RESID 65 (C): H 8.852 8.852 8.053 0.799 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.701 RESID 4 (Y): ----- 0.197 ----- ----- ----- 0.868 RESID 5 (L): ----- 0.397 ----- ----- ----- 0.124 RESID 6 (V): ----- 0.617 ----- ----- ----- -0.852 RESID 7 (S): ----- -0.017 ----- ----- ----- -0.234 RESID 8 (K): ----- -0.130 ----- ----- ----- 0.216 RESID 9 (S): ----- -0.099 ----- ----- ----- 0.057 RESID 10 (T): ----- -0.135 ----- ----- ----- -0.054 RESID 11 (G): ----- ----- ----- ----- ----- 0.362 RESID 12 (C): ----- 0.361 ----- ----- ----- -0.407 RESID 13 (K): ----- -0.042 ----- ----- ----- -0.083 RESID 14 (Y): ----- -0.262 ----- ----- ----- 0.908 RESID 15 (E): ----- 0.098 ----- ----- ----- -0.244 RESID 16 (C): ----- 0.337 ----- ----- ----- -0.727 RESID 17 (L): ----- ----- ----- ----- ----- -0.147 RESID 18 (K): ----- ----- ----- ----- ----- 0.580 RESID 19 (L): ----- -0.904 ----- ----- ----- 0.115 RESID 20 (G): ----- ----- ----- ----- ----- 0.612 RESID 21 (D): ----- 0.053 ----- ----- ----- 0.001 RESID 22 (N): ----- -0.116 ----- ----- ----- 0.607 RESID 23 (D): ----- 0.223 ----- ----- ----- -0.071 RESID 24 (Y): ----- 0.150 ----- ----- ----- -0.166 RESID 25 (C): ----- 0.063 ----- ----- ----- 0.615 RESID 26 (L): ----- -0.281 ----- ----- ----- 0.251 RESID 27 (R): ----- -0.200 ----- ----- ----- -0.464 RESID 28 (E): ----- -0.411 ----- ----- ----- 0.721 RESID 29 (C): ----- 0.050 ----- ----- ----- 0.418 RESID 30 (K): ----- ----- ----- ----- ----- -0.245 RESID 31 (Q): ----- -0.395 ----- ----- ----- 0.711 RESID 32 (Q): ----- -0.046 ----- ----- ----- -0.094 RESID 33 (Y): ----- 0.682 ----- ----- ----- 0.085 RESID 34 (G): ----- ----- ----- ----- ----- 0.303 RESID 35 (K): ----- -0.163 ----- ----- ----- -0.039 RESID 36 (S): ----- 0.057 ----- ----- ----- 0.506 RESID 37 (S): ----- -0.019 ----- ----- ----- 0.143 RESID 38 (G): ----- ----- ----- ----- ----- -0.479 RESID 39 (G): ----- ----- ----- ----- ----- -0.398 RESID 40 (Y): ----- -0.630 ----- ----- ----- -0.272 RESID 41 (C): ----- 0.201 ----- ----- ----- 0.498 RESID 42 (Y): ----- 1.234 ----- ----- ----- 0.459 RESID 43 (A): ----- -1.001 ----- ----- ----- 0.954 RESID 44 (F): ----- -0.942 ----- ----- ----- -1.330 RESID 45 (A): ----- 0.793 ----- ----- ----- 0.548 RESID 46 (C): ----- 0.706 ----- ----- ----- -0.238 RESID 47 (W): ----- -0.585 ----- ----- ----- 0.690 RESID 48 (C): ----- 0.266 ----- ----- ----- -0.110 RESID 49 (T): ----- -0.309 ----- ----- ----- -0.416 RESID 50 (H): ----- -0.045 ----- ----- ----- 0.291 RESID 51 (L): ----- 0.164 ----- ----- ----- 0.227 RESID 52 (Y): ----- 0.083 ----- ----- ----- -0.007 RESID 53 (E): ----- -0.216 ----- ----- ----- -0.361 RESID 54 (Q): ----- 0.036 ----- ----- ----- -0.688 RESID 55 (A): ----- -0.461 ----- ----- ----- -0.011 RESID 56 (V): ----- -0.008 ----- ----- ----- 0.135 RESID 57 (V): ----- -0.123 ----- ----- ----- 0.263 RESID 58 (W): ----- -0.790 ----- ----- ----- -0.068 RESID 60 (L): ----- -3.251 ----- ----- ----- ----- RESID 61 (P): ----- -0.260 ----- ----- ----- ----- RESID 62 (N): ----- -0.188 ----- ----- ----- -0.562 RESID 63 (K): ----- -0.149 ----- ----- ----- -0.668 RESID 64 (T): ----- -0.113 ----- ----- ----- 0.145 RESID 65 (C): ----- 0.189 ----- ----- ----- 0.799 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.614 ppm Count: 54 Average Difference: 0.110 +/- 0.609 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: 0.487 ppm Count: 61 Average Difference: -0.041 +/- 0.489 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.883 -0.299 RESID 2 (E): H 7.952 7.952 8.449 -0.497 RESID 3 (G): H 7.196 7.196 7.918 -0.722 RESID 4 (Y): HA 4.936 4.936 4.771 0.165 RESID 4 (Y): H 9.143 9.143 8.777 0.366 RESID 5 (L): HA 4.602 4.602 4.502 0.100 RESID 5 (L): H 7.686 7.686 8.302 -0.616 RESID 6 (V): HA 5.219 5.219 4.142 1.077 RESID 6 (V): H 7.065 7.065 7.955 -0.890 RESID 7 (S): HA 4.877 4.877 4.603 0.274 RESID 7 (S): H 8.326 8.326 8.352 -0.026 RESID 8 (K): HA 4.077 4.077 3.944 0.133 RESID 8 (K): H 9.237 9.237 8.793 0.444 RESID 9 (S): HA 4.442 4.442 4.131 0.311 RESID 9 (S): H 8.019 8.019 8.808 -0.789 RESID 10 (T): HA 4.529 4.529 4.368 0.161 RESID 10 (T): H 7.628 7.628 7.607 0.021 RESID 11 (G): H 8.414 8.414 7.333 1.081 RESID 12 (C): HA 4.979 4.979 4.993 -0.014 RESID 12 (C): H 8.094 8.094 7.931 0.163 RESID 13 (K): HA 4.583 4.583 4.849 -0.266 RESID 13 (K): H 8.301 8.301 8.949 -0.648 RESID 14 (Y): HA 4.701 4.701 4.663 0.038 RESID 14 (Y): H 9.277 9.277 8.531 0.746 RESID 15 (E): HA 4.658 4.658 4.623 0.035 RESID 15 (E): H 8.299 8.299 8.496 -0.197 RESID 16 (C): HA 4.827 4.827 4.556 0.271 RESID 16 (C): H 8.164 8.164 8.798 -0.634 RESID 17 (L): H 8.495 8.495 8.514 -0.019 RESID 18 (K): H 8.450 8.450 7.426 1.024 RESID 19 (L): HA 3.637 3.637 4.433 -0.796 RESID 19 (L): H 8.235 8.235 8.626 -0.391 RESID 20 (G): H 9.046 9.046 7.747 1.299 RESID 21 (D): HA 4.625 4.625 4.493 0.132 RESID 21 (D): H 8.512 8.512 8.417 0.095 RESID 22 (N): HA 4.840 4.840 4.874 -0.034 RESID 22 (N): H 9.113 9.113 8.519 0.594 RESID 23 (D): HA 4.522 4.522 4.525 -0.003 RESID 23 (D): H 9.011 9.011 8.961 0.050 RESID 24 (Y): HA 4.330 4.330 4.166 0.164 RESID 24 (Y): H 8.046 8.046 8.119 -0.073 RESID 25 (C): HA 4.215 4.215 3.990 0.225 RESID 25 (C): H 8.202 8.202 8.229 -0.027 RESID 26 (L): HA 3.715 3.715 3.974 -0.259 RESID 26 (L): H 8.233 8.233 8.305 -0.072 RESID 27 (R): HA 3.868 3.868 3.939 -0.071 RESID 27 (R): H 8.004 8.004 8.290 -0.286 RESID 28 (E): HA 3.866 3.866 4.128 -0.262 RESID 28 (E): H 8.338 8.338 7.703 0.635 RESID 29 (C): HA 4.338 4.338 4.265 0.073 RESID 29 (C): H 8.662 8.662 8.635 0.027 RESID 30 (K): H 7.952 7.952 8.338 -0.386 RESID 31 (Q): HA 3.903 3.903 4.042 -0.139 RESID 31 (Q): H 8.240 8.240 7.736 0.504 RESID 32 (Q): HA 4.109 4.109 3.897 0.212 RESID 32 (Q): H 7.605 7.605 8.071 -0.466 RESID 33 (Y): HA 4.958 4.958 4.653 0.305 RESID 33 (Y): H 8.270 8.270 7.929 0.341 RESID 34 (G): H 7.731 7.731 7.513 0.218 RESID 35 (K): HA 3.890 3.890 4.030 -0.140 RESID 35 (K): H 8.607 8.607 8.710 -0.103 RESID 36 (S): HA 4.490 4.490 4.398 0.092 RESID 36 (S): H 8.437 8.437 8.273 0.164 RESID 37 (S): HA 4.637 4.637 4.509 0.128 RESID 37 (S): H 7.873 7.873 7.548 0.325 RESID 38 (G): H 7.872 7.872 8.689 -0.817 RESID 39 (G): H 7.917 7.917 8.021 -0.104 RESID 40 (Y): HA 4.828 4.828 5.215 -0.387 RESID 40 (Y): H 8.940 8.940 9.019 -0.079 RESID 41 (C): HA 5.205 5.205 4.994 0.211 RESID 41 (C): H 9.285 9.285 8.993 0.292 RESID 42 (Y): HA 4.944 4.944 3.671 1.273 RESID 42 (Y): H 9.410 9.410 7.765 1.645 RESID 43 (A): HA 3.449 3.449 3.977 -0.528 RESID 43 (A): H 8.999 8.999 7.601 1.398 RESID 44 (F): HA 4.104 4.104 3.977 0.127 RESID 44 (F): H 6.125 6.125 7.430 -1.305 RESID 45 (A): HA 5.471 5.471 4.680 0.791 RESID 45 (A): H 8.097 8.097 7.549 0.548 RESID 46 (C): HA 5.280 5.280 4.507 0.773 RESID 46 (C): H 8.704 8.704 8.816 -0.112 RESID 47 (W): HA 4.619 4.619 5.186 -0.567 RESID 47 (W): H 9.740 9.740 8.921 0.819 RESID 48 (C): HA 5.614 5.614 5.211 0.403 RESID 48 (C): H 8.635 8.635 8.487 0.148 RESID 49 (T): HA 4.556 4.556 4.523 0.033 RESID 49 (T): H 7.994 7.994 8.744 -0.750 RESID 50 (H): HA 4.087 4.087 4.084 0.003 RESID 50 (H): H 8.919 8.919 8.446 0.473 RESID 51 (L): HA 4.239 4.239 4.031 0.208 RESID 51 (L): H 8.174 8.174 7.490 0.684 RESID 52 (Y): HA 4.555 4.555 4.537 0.018 RESID 52 (Y): H 7.970 7.970 8.275 -0.305 RESID 53 (E): HA 3.766 3.766 4.060 -0.294 RESID 53 (E): H 8.654 8.654 8.944 -0.290 RESID 54 (Q): HA 4.293 4.293 4.247 0.046 RESID 54 (Q): H 7.763 7.763 7.970 -0.207 RESID 55 (A): HA 4.012 4.012 4.394 -0.382 RESID 55 (A): H 7.346 7.346 7.654 -0.308 RESID 56 (V): HA 4.136 4.136 4.489 -0.353 RESID 56 (V): H 8.561 8.561 8.251 0.310 RESID 57 (V): HA 4.610 4.610 4.660 -0.050 RESID 57 (V): H 8.118 8.118 7.896 0.222 RESID 58 (W): HA 4.096 4.096 5.116 -1.020 RESID 58 (W): H 8.512 8.512 8.729 -0.217 RESID 60 (L): HA 1.828 1.828 3.817 -1.988 RESID 61 (P): HA 4.193 4.193 4.402 -0.209 RESID 62 (N): HA 4.634 4.634 4.527 0.107 RESID 62 (N): H 8.233 8.233 8.454 -0.221 RESID 63 (K): HA 4.573 4.573 4.568 0.005 RESID 63 (K): H 7.061 7.061 7.767 -0.706 RESID 64 (T): HA 4.431 4.431 4.560 -0.129 RESID 64 (T): H 8.457 8.457 8.287 0.170 RESID 65 (C): HA 4.718 4.718 4.369 0.349 RESID 65 (C): H 8.852 8.852 9.152 -0.300 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.722 RESID 4 (Y): ----- 0.165 ----- ----- ----- 0.366 RESID 5 (L): ----- 0.100 ----- ----- ----- -0.616 RESID 6 (V): ----- 1.077 ----- ----- ----- -0.890 RESID 7 (S): ----- 0.274 ----- ----- ----- -0.026 RESID 8 (K): ----- 0.133 ----- ----- ----- 0.444 RESID 9 (S): ----- 0.311 ----- ----- ----- -0.789 RESID 10 (T): ----- 0.161 ----- ----- ----- 0.021 RESID 11 (G): ----- ----- ----- ----- ----- 1.081 RESID 12 (C): ----- -0.014 ----- ----- ----- 0.163 RESID 13 (K): ----- -0.266 ----- ----- ----- -0.648 RESID 14 (Y): ----- 0.038 ----- ----- ----- 0.746 RESID 15 (E): ----- 0.035 ----- ----- ----- -0.197 RESID 16 (C): ----- 0.271 ----- ----- ----- -0.634 RESID 17 (L): ----- ----- ----- ----- ----- -0.019 RESID 18 (K): ----- ----- ----- ----- ----- 1.024 RESID 19 (L): ----- -0.796 ----- ----- ----- -0.391 RESID 20 (G): ----- ----- ----- ----- ----- 1.299 RESID 21 (D): ----- 0.132 ----- ----- ----- 0.095 RESID 22 (N): ----- -0.034 ----- ----- ----- 0.594 RESID 23 (D): ----- -0.003 ----- ----- ----- 0.050 RESID 24 (Y): ----- 0.164 ----- ----- ----- -0.073 RESID 25 (C): ----- 0.225 ----- ----- ----- -0.027 RESID 26 (L): ----- -0.259 ----- ----- ----- -0.072 RESID 27 (R): ----- -0.071 ----- ----- ----- -0.286 RESID 28 (E): ----- -0.262 ----- ----- ----- 0.635 RESID 29 (C): ----- 0.073 ----- ----- ----- 0.027 RESID 30 (K): ----- ----- ----- ----- ----- -0.386 RESID 31 (Q): ----- -0.139 ----- ----- ----- 0.504 RESID 32 (Q): ----- 0.212 ----- ----- ----- -0.466 RESID 33 (Y): ----- 0.305 ----- ----- ----- 0.341 RESID 34 (G): ----- ----- ----- ----- ----- 0.218 RESID 35 (K): ----- -0.140 ----- ----- ----- -0.103 RESID 36 (S): ----- 0.092 ----- ----- ----- 0.164 RESID 37 (S): ----- 0.128 ----- ----- ----- 0.325 RESID 38 (G): ----- ----- ----- ----- ----- -0.817 RESID 39 (G): ----- ----- ----- ----- ----- -0.104 RESID 40 (Y): ----- -0.387 ----- ----- ----- -0.079 RESID 41 (C): ----- 0.211 ----- ----- ----- 0.292 RESID 42 (Y): ----- 1.273 ----- ----- ----- 1.645 RESID 43 (A): ----- -0.528 ----- ----- ----- 1.398 RESID 44 (F): ----- 0.127 ----- ----- ----- -1.305 RESID 45 (A): ----- 0.791 ----- ----- ----- 0.548 RESID 46 (C): ----- 0.773 ----- ----- ----- -0.112 RESID 47 (W): ----- -0.567 ----- ----- ----- 0.819 RESID 48 (C): ----- 0.403 ----- ----- ----- 0.148 RESID 49 (T): ----- 0.033 ----- ----- ----- -0.750 RESID 50 (H): ----- 0.003 ----- ----- ----- 0.473 RESID 51 (L): ----- 0.208 ----- ----- ----- 0.684 RESID 52 (Y): ----- 0.018 ----- ----- ----- -0.305 RESID 53 (E): ----- -0.294 ----- ----- ----- -0.290 RESID 54 (Q): ----- 0.046 ----- ----- ----- -0.207 RESID 55 (A): ----- -0.382 ----- ----- ----- -0.308 RESID 56 (V): ----- -0.353 ----- ----- ----- 0.310 RESID 57 (V): ----- -0.050 ----- ----- ----- 0.222 RESID 58 (W): ----- -1.020 ----- ----- ----- -0.217 RESID 60 (L): ----- -1.988 ----- ----- ----- ----- RESID 61 (P): ----- -0.209 ----- ----- ----- ----- RESID 62 (N): ----- 0.107 ----- ----- ----- -0.221 RESID 63 (K): ----- 0.005 ----- ----- ----- -0.706 RESID 64 (T): ----- -0.129 ----- ----- ----- 0.170 RESID 65 (C): ----- 0.349 ----- ----- ----- -0.300 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.474 ppm Count: 54 Average Difference: -0.001 +/- 0.479 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: 0.583 ppm Count: 61 Average Difference: -0.037 +/- 0.587 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.152 -0.568 RESID 2 (E): H 7.952 7.952 8.348 -0.396 RESID 3 (G): H 7.196 7.196 7.763 -0.567 RESID 4 (Y): HA 4.936 4.936 4.658 0.278 RESID 4 (Y): H 9.143 9.143 8.585 0.558 RESID 5 (L): HA 4.602 4.602 4.473 0.129 RESID 5 (L): H 7.686 7.686 8.786 -1.100 RESID 6 (V): HA 5.219 5.219 4.619 0.600 RESID 6 (V): H 7.065 7.065 8.639 -1.574 RESID 7 (S): HA 4.877 4.877 4.830 0.046 RESID 7 (S): H 8.326 8.326 9.004 -0.678 RESID 8 (K): HA 4.077 4.077 4.283 -0.206 RESID 8 (K): H 9.237 9.237 9.097 0.140 RESID 9 (S): HA 4.442 4.442 4.403 0.039 RESID 9 (S): H 8.019 8.019 8.280 -0.261 RESID 10 (T): HA 4.529 4.529 4.611 -0.082 RESID 10 (T): H 7.628 7.628 7.578 0.050 RESID 11 (G): H 8.414 8.414 7.944 0.470 RESID 12 (C): HA 4.979 4.979 4.562 0.417 RESID 12 (C): H 8.094 8.094 7.828 0.266 RESID 13 (K): HA 4.583 4.583 4.226 0.357 RESID 13 (K): H 8.301 8.301 8.079 0.222 RESID 14 (Y): HA 4.701 4.701 4.505 0.196 RESID 14 (Y): H 9.277 9.277 8.879 0.398 RESID 15 (E): HA 4.658 4.658 4.667 -0.009 RESID 15 (E): H 8.299 8.299 8.304 -0.005 RESID 16 (C): HA 4.827 4.827 4.518 0.309 RESID 16 (C): H 8.164 8.164 8.745 -0.581 RESID 17 (L): H 8.495 8.495 8.600 -0.105 RESID 18 (K): H 8.450 8.450 7.860 0.590 RESID 19 (L): HA 3.637 3.637 5.013 -1.376 RESID 19 (L): H 8.235 8.235 8.167 0.068 RESID 20 (G): H 9.046 9.046 9.143 -0.097 RESID 21 (D): HA 4.625 4.625 4.653 -0.028 RESID 21 (D): H 8.512 8.512 8.088 0.424 RESID 22 (N): HA 4.840 4.840 4.998 -0.158 RESID 22 (N): H 9.113 9.113 8.762 0.351 RESID 23 (D): HA 4.522 4.522 4.624 -0.102 RESID 23 (D): H 9.011 9.011 8.440 0.571 RESID 24 (Y): HA 4.330 4.330 4.624 -0.294 RESID 24 (Y): H 8.046 8.046 7.745 0.301 RESID 25 (C): HA 4.215 4.215 4.606 -0.391 RESID 25 (C): H 8.202 8.202 8.817 -0.615 RESID 26 (L): HA 3.715 3.715 4.022 -0.307 RESID 26 (L): H 8.233 8.233 8.536 -0.303 RESID 27 (R): HA 3.868 3.868 3.930 -0.062 RESID 27 (R): H 8.004 8.004 8.737 -0.733 RESID 28 (E): HA 3.866 3.866 4.143 -0.277 RESID 28 (E): H 8.338 8.338 7.644 0.694 RESID 29 (C): HA 4.338 4.338 4.351 -0.013 RESID 29 (C): H 8.662 8.662 8.638 0.024 RESID 30 (K): H 7.952 7.952 8.376 -0.424 RESID 31 (Q): HA 3.903 3.903 4.032 -0.129 RESID 31 (Q): H 8.240 8.240 7.757 0.483 RESID 32 (Q): HA 4.109 4.109 3.936 0.173 RESID 32 (Q): H 7.605 7.605 8.183 -0.578 RESID 33 (Y): HA 4.958 4.958 4.542 0.416 RESID 33 (Y): H 8.270 8.270 7.850 0.420 RESID 34 (G): H 7.731 7.731 7.454 0.277 RESID 35 (K): HA 3.890 3.890 3.905 -0.015 RESID 35 (K): H 8.607 8.607 8.722 -0.115 RESID 36 (S): HA 4.490 4.490 4.505 -0.015 RESID 36 (S): H 8.437 8.437 8.231 0.206 RESID 37 (S): HA 4.637 4.637 4.755 -0.118 RESID 37 (S): H 7.873 7.873 7.633 0.240 RESID 38 (G): H 7.872 7.872 8.881 -1.009 RESID 39 (G): H 7.917 7.917 8.062 -0.145 RESID 40 (Y): HA 4.828 4.828 5.747 -0.919 RESID 40 (Y): H 8.940 8.940 8.757 0.183 RESID 41 (C): HA 5.205 5.205 4.921 0.284 RESID 41 (C): H 9.285 9.285 8.959 0.326 RESID 42 (Y): HA 4.944 4.944 4.717 0.227 RESID 42 (Y): H 9.410 9.410 9.421 -0.011 RESID 43 (A): HA 3.449 3.449 3.780 -0.331 RESID 43 (A): H 8.999 8.999 8.508 0.491 RESID 44 (F): HA 4.104 4.104 4.678 -0.574 RESID 44 (F): H 6.125 6.125 8.284 -2.159 RESID 45 (A): HA 5.471 5.471 5.083 0.388 RESID 45 (A): H 8.097 8.097 7.675 0.422 RESID 46 (C): HA 5.280 5.280 5.032 0.248 RESID 46 (C): H 8.704 8.704 9.049 -0.345 RESID 47 (W): HA 4.619 4.619 5.154 -0.535 RESID 47 (W): H 9.740 9.740 9.199 0.541 RESID 48 (C): HA 5.614 5.614 5.282 0.332 RESID 48 (C): H 8.635 8.635 8.758 -0.123 RESID 49 (T): HA 4.556 4.556 4.759 -0.203 RESID 49 (T): H 7.994 7.994 8.964 -0.970 RESID 50 (H): HA 4.087 4.087 4.221 -0.134 RESID 50 (H): H 8.919 8.919 8.951 -0.032 RESID 51 (L): HA 4.239 4.239 4.572 -0.333 RESID 51 (L): H 8.174 8.174 7.450 0.724 RESID 52 (Y): HA 4.555 4.555 4.301 0.254 RESID 52 (Y): H 7.970 7.970 8.409 -0.439 RESID 53 (E): HA 3.766 3.766 3.856 -0.090 RESID 53 (E): H 8.654 8.654 8.299 0.355 RESID 54 (Q): HA 4.293 4.293 4.358 -0.065 RESID 54 (Q): H 7.763 7.763 7.450 0.313 RESID 55 (A): HA 4.012 4.012 4.642 -0.630 RESID 55 (A): H 7.346 7.346 7.812 -0.466 RESID 56 (V): HA 4.136 4.136 4.583 -0.447 RESID 56 (V): H 8.561 8.561 8.829 -0.268 RESID 57 (V): HA 4.610 4.610 4.614 -0.004 RESID 57 (V): H 8.118 8.118 8.073 0.045 RESID 58 (W): HA 4.096 4.096 4.760 -0.664 RESID 58 (W): H 8.512 8.512 8.204 0.308 RESID 60 (L): HA 1.828 1.828 4.401 -2.573 RESID 61 (P): HA 4.193 4.193 4.629 -0.436 RESID 62 (N): HA 4.634 4.634 4.577 0.057 RESID 62 (N): H 8.233 8.233 8.030 0.203 RESID 63 (K): HA 4.573 4.573 4.524 0.049 RESID 63 (K): H 7.061 7.061 7.747 -0.686 RESID 64 (T): HA 4.431 4.431 4.762 -0.331 RESID 64 (T): H 8.457 8.457 8.405 0.052 RESID 65 (C): HA 4.718 4.718 4.848 -0.130 RESID 65 (C): H 8.852 8.852 8.778 0.074 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.567 RESID 4 (Y): ----- 0.278 ----- ----- ----- 0.558 RESID 5 (L): ----- 0.129 ----- ----- ----- -1.100 RESID 6 (V): ----- 0.600 ----- ----- ----- -1.574 RESID 7 (S): ----- 0.046 ----- ----- ----- -0.678 RESID 8 (K): ----- -0.206 ----- ----- ----- 0.140 RESID 9 (S): ----- 0.039 ----- ----- ----- -0.261 RESID 10 (T): ----- -0.082 ----- ----- ----- 0.050 RESID 11 (G): ----- ----- ----- ----- ----- 0.470 RESID 12 (C): ----- 0.417 ----- ----- ----- 0.266 RESID 13 (K): ----- 0.357 ----- ----- ----- 0.222 RESID 14 (Y): ----- 0.196 ----- ----- ----- 0.398 RESID 15 (E): ----- -0.009 ----- ----- ----- -0.005 RESID 16 (C): ----- 0.309 ----- ----- ----- -0.581 RESID 17 (L): ----- ----- ----- ----- ----- -0.105 RESID 18 (K): ----- ----- ----- ----- ----- 0.590 RESID 19 (L): ----- -1.376 ----- ----- ----- 0.068 RESID 20 (G): ----- ----- ----- ----- ----- -0.097 RESID 21 (D): ----- -0.028 ----- ----- ----- 0.424 RESID 22 (N): ----- -0.158 ----- ----- ----- 0.351 RESID 23 (D): ----- -0.102 ----- ----- ----- 0.571 RESID 24 (Y): ----- -0.294 ----- ----- ----- 0.301 RESID 25 (C): ----- -0.391 ----- ----- ----- -0.615 RESID 26 (L): ----- -0.307 ----- ----- ----- -0.303 RESID 27 (R): ----- -0.062 ----- ----- ----- -0.733 RESID 28 (E): ----- -0.277 ----- ----- ----- 0.694 RESID 29 (C): ----- -0.013 ----- ----- ----- 0.024 RESID 30 (K): ----- ----- ----- ----- ----- -0.424 RESID 31 (Q): ----- -0.129 ----- ----- ----- 0.483 RESID 32 (Q): ----- 0.173 ----- ----- ----- -0.578 RESID 33 (Y): ----- 0.416 ----- ----- ----- 0.420 RESID 34 (G): ----- ----- ----- ----- ----- 0.277 RESID 35 (K): ----- -0.015 ----- ----- ----- -0.115 RESID 36 (S): ----- -0.015 ----- ----- ----- 0.206 RESID 37 (S): ----- -0.118 ----- ----- ----- 0.240 RESID 38 (G): ----- ----- ----- ----- ----- -1.009 RESID 39 (G): ----- ----- ----- ----- ----- -0.145 RESID 40 (Y): ----- -0.919 ----- ----- ----- 0.183 RESID 41 (C): ----- 0.284 ----- ----- ----- 0.326 RESID 42 (Y): ----- 0.227 ----- ----- ----- -0.011 RESID 43 (A): ----- -0.331 ----- ----- ----- 0.491 RESID 44 (F): ----- -0.574 ----- ----- ----- -2.159 RESID 45 (A): ----- 0.388 ----- ----- ----- 0.422 RESID 46 (C): ----- 0.248 ----- ----- ----- -0.345 RESID 47 (W): ----- -0.535 ----- ----- ----- 0.541 RESID 48 (C): ----- 0.332 ----- ----- ----- -0.123 RESID 49 (T): ----- -0.203 ----- ----- ----- -0.970 RESID 50 (H): ----- -0.134 ----- ----- ----- -0.032 RESID 51 (L): ----- -0.333 ----- ----- ----- 0.724 RESID 52 (Y): ----- 0.254 ----- ----- ----- -0.439 RESID 53 (E): ----- -0.090 ----- ----- ----- 0.355 RESID 54 (Q): ----- -0.065 ----- ----- ----- 0.313 RESID 55 (A): ----- -0.630 ----- ----- ----- -0.466 RESID 56 (V): ----- -0.447 ----- ----- ----- -0.268 RESID 57 (V): ----- -0.004 ----- ----- ----- 0.045 RESID 58 (W): ----- -0.664 ----- ----- ----- 0.308 RESID 60 (L): ----- -2.573 ----- ----- ----- ----- RESID 61 (P): ----- -0.436 ----- ----- ----- ----- RESID 62 (N): ----- 0.057 ----- ----- ----- 0.203 RESID 63 (K): ----- 0.049 ----- ----- ----- -0.686 RESID 64 (T): ----- -0.331 ----- ----- ----- 0.052 RESID 65 (C): ----- -0.130 ----- ----- ----- 0.074 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: 54 Average Difference: 0.144 +/- 0.495 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: 0.559 ppm Count: 61 Average Difference: 0.065 +/- 0.559 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 4.853 -0.269 RESID 2 (E): H 7.952 7.952 8.466 -0.514 RESID 3 (G): H 7.196 7.196 7.505 -0.309 RESID 4 (Y): HA 4.936 4.936 4.688 0.248 RESID 4 (Y): H 9.143 9.143 8.600 0.543 RESID 5 (L): HA 4.602 4.602 4.511 0.091 RESID 5 (L): H 7.686 7.686 8.351 -0.665 RESID 6 (V): HA 5.219 5.219 4.186 1.033 RESID 6 (V): H 7.065 7.065 8.036 -0.971 RESID 7 (S): HA 4.877 4.877 4.353 0.524 RESID 7 (S): H 8.326 8.326 7.986 0.340 RESID 8 (K): HA 4.077 4.077 4.278 -0.201 RESID 8 (K): H 9.237 9.237 8.633 0.604 RESID 9 (S): HA 4.442 4.442 4.554 -0.112 RESID 9 (S): H 8.019 8.019 8.086 -0.067 RESID 10 (T): HA 4.529 4.529 4.479 0.050 RESID 10 (T): H 7.628 7.628 7.657 -0.029 RESID 11 (G): H 8.414 8.414 7.494 0.920 RESID 12 (C): HA 4.979 4.979 4.480 0.499 RESID 12 (C): H 8.094 8.094 7.827 0.267 RESID 13 (K): HA 4.583 4.583 4.416 0.167 RESID 13 (K): H 8.301 8.301 8.252 0.049 RESID 14 (Y): HA 4.701 4.701 4.577 0.124 RESID 14 (Y): H 9.277 9.277 8.571 0.706 RESID 15 (E): HA 4.658 4.658 4.911 -0.253 RESID 15 (E): H 8.299 8.299 8.473 -0.174 RESID 16 (C): HA 4.827 4.827 4.233 0.594 RESID 16 (C): H 8.164 8.164 8.803 -0.639 RESID 17 (L): H 8.495 8.495 8.070 0.425 RESID 18 (K): H 8.450 8.450 7.512 0.938 RESID 19 (L): HA 3.637 3.637 4.026 -0.389 RESID 19 (L): H 8.235 8.235 8.197 0.038 RESID 20 (G): H 9.046 9.046 8.742 0.304 RESID 21 (D): HA 4.625 4.625 4.410 0.215 RESID 21 (D): H 8.512 8.512 8.452 0.060 RESID 22 (N): HA 4.840 4.840 4.809 0.031 RESID 22 (N): H 9.113 9.113 7.823 1.290 RESID 23 (D): HA 4.522 4.522 4.707 -0.185 RESID 23 (D): H 9.011 9.011 8.927 0.084 RESID 24 (Y): HA 4.330 4.330 4.229 0.101 RESID 24 (Y): H 8.046 8.046 8.162 -0.116 RESID 25 (C): HA 4.215 4.215 4.777 -0.562 RESID 25 (C): H 8.202 8.202 8.491 -0.289 RESID 26 (L): HA 3.715 3.715 4.110 -0.395 RESID 26 (L): H 8.233 8.233 8.190 0.043 RESID 27 (R): HA 3.868 3.868 3.946 -0.078 RESID 27 (R): H 8.004 8.004 8.530 -0.526 RESID 28 (E): HA 3.866 3.866 3.999 -0.133 RESID 28 (E): H 8.338 8.338 8.298 0.040 RESID 29 (C): HA 4.338 4.338 4.296 0.042 RESID 29 (C): H 8.662 8.662 8.723 -0.061 RESID 30 (K): H 7.952 7.952 8.184 -0.232 RESID 31 (Q): HA 3.903 3.903 4.072 -0.169 RESID 31 (Q): H 8.240 8.240 8.056 0.184 RESID 32 (Q): HA 4.109 4.109 4.096 0.013 RESID 32 (Q): H 7.605 7.605 8.361 -0.756 RESID 33 (Y): HA 4.958 4.958 4.657 0.301 RESID 33 (Y): H 8.270 8.270 8.214 0.056 RESID 34 (G): H 7.731 7.731 7.327 0.404 RESID 35 (K): HA 3.890 3.890 4.018 -0.128 RESID 35 (K): H 8.607 8.607 8.700 -0.093 RESID 36 (S): HA 4.490 4.490 4.616 -0.126 RESID 36 (S): H 8.437 8.437 8.101 0.336 RESID 37 (S): HA 4.637 4.637 4.640 -0.003 RESID 37 (S): H 7.873 7.873 7.527 0.346 RESID 38 (G): H 7.872 7.872 8.594 -0.722 RESID 39 (G): H 7.917 7.917 8.000 -0.083 RESID 40 (Y): HA 4.828 4.828 5.911 -1.083 RESID 40 (Y): H 8.940 8.940 8.807 0.133 RESID 41 (C): HA 5.205 5.205 5.065 0.140 RESID 41 (C): H 9.285 9.285 8.774 0.511 RESID 42 (Y): HA 4.944 4.944 4.557 0.387 RESID 42 (Y): H 9.410 9.410 8.775 0.635 RESID 43 (A): HA 3.449 3.449 4.292 -0.843 RESID 43 (A): H 8.999 8.999 7.537 1.462 RESID 44 (F): HA 4.104 4.104 4.051 0.053 RESID 44 (F): H 6.125 6.125 8.382 -2.257 RESID 45 (A): HA 5.471 5.471 4.758 0.713 RESID 45 (A): H 8.097 8.097 7.562 0.535 RESID 46 (C): HA 5.280 5.280 5.179 0.101 RESID 46 (C): H 8.704 8.704 9.074 -0.370 RESID 47 (W): HA 4.619 4.619 5.119 -0.500 RESID 47 (W): H 9.740 9.740 9.259 0.481 RESID 48 (C): HA 5.614 5.614 5.159 0.455 RESID 48 (C): H 8.635 8.635 8.749 -0.114 RESID 49 (T): HA 4.556 4.556 4.608 -0.052 RESID 49 (T): H 7.994 7.994 8.670 -0.676 RESID 50 (H): HA 4.087 4.087 4.159 -0.072 RESID 50 (H): H 8.919 8.919 8.589 0.330 RESID 51 (L): HA 4.239 4.239 4.185 0.054 RESID 51 (L): H 8.174 8.174 7.589 0.585 RESID 52 (Y): HA 4.555 4.555 4.422 0.133 RESID 52 (Y): H 7.970 7.970 8.089 -0.119 RESID 53 (E): HA 3.766 3.766 4.018 -0.252 RESID 53 (E): H 8.654 8.654 9.144 -0.490 RESID 54 (Q): HA 4.293 4.293 4.275 0.018 RESID 54 (Q): H 7.763 7.763 8.299 -0.536 RESID 55 (A): HA 4.012 4.012 4.298 -0.286 RESID 55 (A): H 7.346 7.346 7.570 -0.224 RESID 56 (V): HA 4.136 4.136 4.197 -0.061 RESID 56 (V): H 8.561 8.561 8.314 0.247 RESID 57 (V): HA 4.610 4.610 4.778 -0.168 RESID 57 (V): H 8.118 8.118 7.860 0.258 RESID 58 (W): HA 4.096 4.096 5.044 -0.948 RESID 58 (W): H 8.512 8.512 8.909 -0.397 RESID 60 (L): HA 1.828 1.828 4.379 -2.551 RESID 61 (P): HA 4.193 4.193 4.471 -0.278 RESID 62 (N): HA 4.634 4.634 4.722 -0.088 RESID 62 (N): H 8.233 8.233 8.193 0.040 RESID 63 (K): HA 4.573 4.573 4.567 0.006 RESID 63 (K): H 7.061 7.061 7.793 -0.732 RESID 64 (T): HA 4.431 4.431 4.414 0.017 RESID 64 (T): H 8.457 8.457 8.194 0.263 RESID 65 (C): HA 4.718 4.718 4.554 0.164 RESID 65 (C): H 8.852 8.852 8.626 0.226 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.309 RESID 4 (Y): ----- 0.248 ----- ----- ----- 0.543 RESID 5 (L): ----- 0.091 ----- ----- ----- -0.665 RESID 6 (V): ----- 1.033 ----- ----- ----- -0.971 RESID 7 (S): ----- 0.524 ----- ----- ----- 0.340 RESID 8 (K): ----- -0.201 ----- ----- ----- 0.604 RESID 9 (S): ----- -0.112 ----- ----- ----- -0.067 RESID 10 (T): ----- 0.050 ----- ----- ----- -0.029 RESID 11 (G): ----- ----- ----- ----- ----- 0.920 RESID 12 (C): ----- 0.499 ----- ----- ----- 0.267 RESID 13 (K): ----- 0.167 ----- ----- ----- 0.049 RESID 14 (Y): ----- 0.124 ----- ----- ----- 0.706 RESID 15 (E): ----- -0.253 ----- ----- ----- -0.174 RESID 16 (C): ----- 0.594 ----- ----- ----- -0.639 RESID 17 (L): ----- ----- ----- ----- ----- 0.425 RESID 18 (K): ----- ----- ----- ----- ----- 0.938 RESID 19 (L): ----- -0.389 ----- ----- ----- 0.038 RESID 20 (G): ----- ----- ----- ----- ----- 0.304 RESID 21 (D): ----- 0.215 ----- ----- ----- 0.060 RESID 22 (N): ----- 0.031 ----- ----- ----- 1.290 RESID 23 (D): ----- -0.185 ----- ----- ----- 0.084 RESID 24 (Y): ----- 0.101 ----- ----- ----- -0.116 RESID 25 (C): ----- -0.562 ----- ----- ----- -0.289 RESID 26 (L): ----- -0.395 ----- ----- ----- 0.043 RESID 27 (R): ----- -0.078 ----- ----- ----- -0.526 RESID 28 (E): ----- -0.133 ----- ----- ----- 0.040 RESID 29 (C): ----- 0.042 ----- ----- ----- -0.061 RESID 30 (K): ----- ----- ----- ----- ----- -0.232 RESID 31 (Q): ----- -0.169 ----- ----- ----- 0.184 RESID 32 (Q): ----- 0.013 ----- ----- ----- -0.756 RESID 33 (Y): ----- 0.301 ----- ----- ----- 0.056 RESID 34 (G): ----- ----- ----- ----- ----- 0.404 RESID 35 (K): ----- -0.128 ----- ----- ----- -0.093 RESID 36 (S): ----- -0.126 ----- ----- ----- 0.336 RESID 37 (S): ----- -0.003 ----- ----- ----- 0.346 RESID 38 (G): ----- ----- ----- ----- ----- -0.722 RESID 39 (G): ----- ----- ----- ----- ----- -0.083 RESID 40 (Y): ----- -1.083 ----- ----- ----- 0.133 RESID 41 (C): ----- 0.140 ----- ----- ----- 0.511 RESID 42 (Y): ----- 0.387 ----- ----- ----- 0.635 RESID 43 (A): ----- -0.843 ----- ----- ----- 1.462 RESID 44 (F): ----- 0.053 ----- ----- ----- -2.257 RESID 45 (A): ----- 0.713 ----- ----- ----- 0.535 RESID 46 (C): ----- 0.101 ----- ----- ----- -0.370 RESID 47 (W): ----- -0.500 ----- ----- ----- 0.481 RESID 48 (C): ----- 0.455 ----- ----- ----- -0.114 RESID 49 (T): ----- -0.052 ----- ----- ----- -0.676 RESID 50 (H): ----- -0.072 ----- ----- ----- 0.330 RESID 51 (L): ----- 0.054 ----- ----- ----- 0.585 RESID 52 (Y): ----- 0.133 ----- ----- ----- -0.119 RESID 53 (E): ----- -0.252 ----- ----- ----- -0.490 RESID 54 (Q): ----- 0.018 ----- ----- ----- -0.536 RESID 55 (A): ----- -0.286 ----- ----- ----- -0.224 RESID 56 (V): ----- -0.061 ----- ----- ----- 0.247 RESID 57 (V): ----- -0.168 ----- ----- ----- 0.258 RESID 58 (W): ----- -0.948 ----- ----- ----- -0.397 RESID 60 (L): ----- -2.551 ----- ----- ----- ----- RESID 61 (P): ----- -0.278 ----- ----- ----- ----- RESID 62 (N): ----- -0.088 ----- ----- ----- 0.040 RESID 63 (K): ----- 0.006 ----- ----- ----- -0.732 RESID 64 (T): ----- 0.017 ----- ----- ----- 0.263 RESID 65 (C): ----- 0.164 ----- ----- ----- 0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.507 ppm Count: 54 Average Difference: 0.072 +/- 0.507 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 61 Average Difference: -0.025 +/- 0.580 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (E): HA 4.584 4.584 5.096 -0.512 RESID 2 (E): H 7.952 7.952 8.358 -0.406 RESID 3 (G): H 7.196 7.196 8.064 -0.868 RESID 4 (Y): HA 4.936 4.936 4.262 0.674 RESID 4 (Y): H 9.143 9.143 7.987 1.156 RESID 5 (L): HA 4.602 4.602 4.949 -0.347 RESID 5 (L): H 7.686 7.686 7.473 0.213 RESID 6 (V): HA 5.219 5.219 4.138 1.081 RESID 6 (V): H 7.065 7.065 8.136 -1.071 RESID 7 (S): HA 4.877 4.877 4.722 0.155 RESID 7 (S): H 8.326 8.326 8.397 -0.071 RESID 8 (K): HA 4.077 4.077 4.211 -0.134 RESID 8 (K): H 9.237 9.237 8.998 0.239 RESID 9 (S): HA 4.442 4.442 4.386 0.056 RESID 9 (S): H 8.019 8.019 7.924 0.095 RESID 10 (T): HA 4.529 4.529 4.488 0.041 RESID 10 (T): H 7.628 7.628 7.802 -0.174 RESID 11 (G): H 8.414 8.414 8.117 0.297 RESID 12 (C): HA 4.979 4.979 4.524 0.455 RESID 12 (C): H 8.094 8.094 8.096 -0.002 RESID 13 (K): HA 4.583 4.583 4.660 -0.077 RESID 13 (K): H 8.301 8.301 8.530 -0.229 RESID 14 (Y): HA 4.701 4.701 4.315 0.386 RESID 14 (Y): H 9.277 9.277 8.660 0.617 RESID 15 (E): HA 4.658 4.658 4.871 -0.213 RESID 15 (E): H 8.299 8.299 7.935 0.364 RESID 16 (C): HA 4.827 4.827 4.572 0.255 RESID 16 (C): H 8.164 8.164 8.600 -0.436 RESID 17 (L): H 8.495 8.495 8.708 -0.213 RESID 18 (K): H 8.450 8.450 7.558 0.892 RESID 19 (L): HA 3.637 3.637 4.245 -0.608 RESID 19 (L): H 8.235 8.235 8.407 -0.172 RESID 20 (G): H 9.046 9.046 8.219 0.827 RESID 21 (D): HA 4.625 4.625 4.464 0.161 RESID 21 (D): H 8.512 8.512 8.410 0.102 RESID 22 (N): HA 4.840 4.840 5.062 -0.222 RESID 22 (N): H 9.113 9.113 8.153 0.960 RESID 23 (D): HA 4.522 4.522 4.426 0.096 RESID 23 (D): H 9.011 9.011 8.963 0.048 RESID 24 (Y): HA 4.330 4.330 4.125 0.205 RESID 24 (Y): H 8.046 8.046 7.890 0.156 RESID 25 (C): HA 4.215 4.215 4.336 -0.121 RESID 25 (C): H 8.202 8.202 8.862 -0.660 RESID 26 (L): HA 3.715 3.715 4.184 -0.469 RESID 26 (L): H 8.233 8.233 8.042 0.191 RESID 27 (R): HA 3.868 3.868 3.944 -0.076 RESID 27 (R): H 8.004 8.004 8.250 -0.246 RESID 28 (E): HA 3.866 3.866 3.960 -0.094 RESID 28 (E): H 8.338 8.338 7.966 0.372 RESID 29 (C): HA 4.338 4.338 4.247 0.091 RESID 29 (C): H 8.662 8.662 8.108 0.554 RESID 30 (K): H 7.952 7.952 8.230 -0.278 RESID 31 (Q): HA 3.903 3.903 4.073 -0.170 RESID 31 (Q): H 8.240 8.240 7.765 0.475 RESID 32 (Q): HA 4.109 4.109 4.145 -0.036 RESID 32 (Q): H 7.605 7.605 7.488 0.117 RESID 33 (Y): HA 4.958 4.958 4.056 0.902 RESID 33 (Y): H 8.270 8.270 8.037 0.233 RESID 34 (G): H 7.731 7.731 7.458 0.273 RESID 35 (K): HA 3.890 3.890 4.073 -0.183 RESID 35 (K): H 8.607 8.607 8.754 -0.147 RESID 36 (S): HA 4.490 4.490 4.626 -0.136 RESID 36 (S): H 8.437 8.437 8.235 0.202 RESID 37 (S): HA 4.637 4.637 5.037 -0.400 RESID 37 (S): H 7.873 7.873 7.751 0.122 RESID 38 (G): H 7.872 7.872 7.884 -0.012 RESID 39 (G): H 7.917 7.917 8.164 -0.247 RESID 40 (Y): HA 4.828 4.828 5.395 -0.567 RESID 40 (Y): H 8.940 8.940 8.617 0.323 RESID 41 (C): HA 5.205 5.205 5.033 0.172 RESID 41 (C): H 9.285 9.285 8.850 0.435 RESID 42 (Y): HA 4.944 4.944 4.449 0.495 RESID 42 (Y): H 9.410 9.410 9.227 0.183 RESID 43 (A): HA 3.449 3.449 4.198 -0.749 RESID 43 (A): H 8.999 8.999 8.212 0.787 RESID 44 (F): HA 4.104 4.104 4.706 -0.602 RESID 44 (F): H 6.125 6.125 7.589 -1.464 RESID 45 (A): HA 5.471 5.471 4.849 0.622 RESID 45 (A): H 8.097 8.097 7.013 1.084 RESID 46 (C): HA 5.280 5.280 4.998 0.282 RESID 46 (C): H 8.704 8.704 8.841 -0.137 RESID 47 (W): HA 4.619 4.619 4.869 -0.250 RESID 47 (W): H 9.740 9.740 9.071 0.669 RESID 48 (C): HA 5.614 5.614 5.362 0.252 RESID 48 (C): H 8.635 8.635 8.322 0.313 RESID 49 (T): HA 4.556 4.556 4.615 -0.059 RESID 49 (T): H 7.994 7.994 8.987 -0.993 RESID 50 (H): HA 4.087 4.087 4.230 -0.143 RESID 50 (H): H 8.919 8.919 8.409 0.510 RESID 51 (L): HA 4.239 4.239 3.824 0.415 RESID 51 (L): H 8.174 8.174 7.842 0.332 RESID 52 (Y): HA 4.555 4.555 4.524 0.031 RESID 52 (Y): H 7.970 7.970 8.010 -0.040 RESID 53 (E): HA 3.766 3.766 4.060 -0.294 RESID 53 (E): H 8.654 8.654 9.084 -0.430 RESID 54 (Q): HA 4.293 4.293 4.398 -0.105 RESID 54 (Q): H 7.763 7.763 8.251 -0.488 RESID 55 (A): HA 4.012 4.012 4.325 -0.313 RESID 55 (A): H 7.346 7.346 7.416 -0.070 RESID 56 (V): HA 4.136 4.136 4.121 0.015 RESID 56 (V): H 8.561 8.561 8.296 0.265 RESID 57 (V): HA 4.610 4.610 4.850 -0.240 RESID 57 (V): H 8.118 8.118 8.036 0.082 RESID 58 (W): HA 4.096 4.096 5.141 -1.045 RESID 58 (W): H 8.512 8.512 8.592 -0.080 RESID 60 (L): HA 1.828 1.828 4.751 -2.923 RESID 61 (P): HA 4.193 4.193 3.491 0.702 RESID 62 (N): HA 4.634 4.634 4.892 -0.258 RESID 62 (N): H 8.233 8.233 7.985 0.248 RESID 63 (K): HA 4.573 4.573 4.290 0.283 RESID 63 (K): H 7.061 7.061 7.442 -0.381 RESID 64 (T): HA 4.431 4.431 4.172 0.259 RESID 64 (T): H 8.457 8.457 7.973 0.484 RESID 65 (C): HA 4.718 4.718 4.442 0.276 RESID 65 (C): H 8.852 8.852 8.637 0.215 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.868 RESID 4 (Y): ----- 0.674 ----- ----- ----- 1.156 RESID 5 (L): ----- -0.347 ----- ----- ----- 0.213 RESID 6 (V): ----- 1.081 ----- ----- ----- -1.071 RESID 7 (S): ----- 0.155 ----- ----- ----- -0.071 RESID 8 (K): ----- -0.134 ----- ----- ----- 0.239 RESID 9 (S): ----- 0.056 ----- ----- ----- 0.095 RESID 10 (T): ----- 0.041 ----- ----- ----- -0.174 RESID 11 (G): ----- ----- ----- ----- ----- 0.297 RESID 12 (C): ----- 0.455 ----- ----- ----- -0.002 RESID 13 (K): ----- -0.077 ----- ----- ----- -0.229 RESID 14 (Y): ----- 0.386 ----- ----- ----- 0.617 RESID 15 (E): ----- -0.213 ----- ----- ----- 0.364 RESID 16 (C): ----- 0.255 ----- ----- ----- -0.436 RESID 17 (L): ----- ----- ----- ----- ----- -0.213 RESID 18 (K): ----- ----- ----- ----- ----- 0.892 RESID 19 (L): ----- -0.608 ----- ----- ----- -0.172 RESID 20 (G): ----- ----- ----- ----- ----- 0.827 RESID 21 (D): ----- 0.161 ----- ----- ----- 0.102 RESID 22 (N): ----- -0.222 ----- ----- ----- 0.960 RESID 23 (D): ----- 0.096 ----- ----- ----- 0.048 RESID 24 (Y): ----- 0.205 ----- ----- ----- 0.156 RESID 25 (C): ----- -0.121 ----- ----- ----- -0.660 RESID 26 (L): ----- -0.469 ----- ----- ----- 0.191 RESID 27 (R): ----- -0.076 ----- ----- ----- -0.246 RESID 28 (E): ----- -0.094 ----- ----- ----- 0.372 RESID 29 (C): ----- 0.091 ----- ----- ----- 0.554 RESID 30 (K): ----- ----- ----- ----- ----- -0.278 RESID 31 (Q): ----- -0.170 ----- ----- ----- 0.475 RESID 32 (Q): ----- -0.036 ----- ----- ----- 0.117 RESID 33 (Y): ----- 0.902 ----- ----- ----- 0.233 RESID 34 (G): ----- ----- ----- ----- ----- 0.273 RESID 35 (K): ----- -0.183 ----- ----- ----- -0.147 RESID 36 (S): ----- -0.136 ----- ----- ----- 0.202 RESID 37 (S): ----- -0.400 ----- ----- ----- 0.122 RESID 38 (G): ----- ----- ----- ----- ----- -0.012 RESID 39 (G): ----- ----- ----- ----- ----- -0.247 RESID 40 (Y): ----- -0.567 ----- ----- ----- 0.323 RESID 41 (C): ----- 0.172 ----- ----- ----- 0.435 RESID 42 (Y): ----- 0.495 ----- ----- ----- 0.183 RESID 43 (A): ----- -0.749 ----- ----- ----- 0.787 RESID 44 (F): ----- -0.602 ----- ----- ----- -1.464 RESID 45 (A): ----- 0.622 ----- ----- ----- 1.084 RESID 46 (C): ----- 0.282 ----- ----- ----- -0.137 RESID 47 (W): ----- -0.250 ----- ----- ----- 0.669 RESID 48 (C): ----- 0.252 ----- ----- ----- 0.313 RESID 49 (T): ----- -0.059 ----- ----- ----- -0.993 RESID 50 (H): ----- -0.143 ----- ----- ----- 0.510 RESID 51 (L): ----- 0.415 ----- ----- ----- 0.332 RESID 52 (Y): ----- 0.031 ----- ----- ----- -0.040 RESID 53 (E): ----- -0.294 ----- ----- ----- -0.430 RESID 54 (Q): ----- -0.105 ----- ----- ----- -0.488 RESID 55 (A): ----- -0.313 ----- ----- ----- -0.070 RESID 56 (V): ----- 0.015 ----- ----- ----- 0.265 RESID 57 (V): ----- -0.240 ----- ----- ----- 0.082 RESID 58 (W): ----- -1.045 ----- ----- ----- -0.080 RESID 60 (L): ----- -2.923 ----- ----- ----- ----- RESID 61 (P): ----- 0.702 ----- ----- ----- ----- RESID 62 (N): ----- -0.258 ----- ----- ----- 0.248 RESID 63 (K): ----- 0.283 ----- ----- ----- -0.381 RESID 64 (T): ----- 0.259 ----- ----- ----- 0.484 RESID 65 (C): ----- 0.276 ----- ----- ----- 0.215 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.566 ppm Count: 54 Average Difference: 0.055 +/- 0.569 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: 0.506 ppm Count: 61 Average Difference: -0.084 +/- 0.504 ppm