For BMRB entry 17949: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.521 0.159 RESID 12 (S): H 8.268 8.268 8.333 -0.065 RESID 13 (I): HA 4.222 4.222 4.082 0.140 RESID 13 (I): H 8.220 8.220 8.072 0.148 RESID 14 (E): HA 4.352 4.352 4.138 0.214 RESID 14 (E): H 8.365 8.365 7.787 0.578 RESID 15 (G): H 8.300 8.300 8.400 -0.100 RESID 16 (R): HA 4.556 4.556 4.061 0.495 RESID 16 (R): H 8.200 8.200 8.295 -0.095 RESID 17 (K): HA 4.337 4.337 4.530 -0.193 RESID 17 (K): H 8.446 8.446 7.969 0.477 RESID 18 (E): HA 4.644 4.644 3.988 0.656 RESID 18 (E): H 7.534 7.534 8.442 -0.908 RESID 19 (G): H 7.245 7.245 7.187 0.058 RESID 20 (Y): HA 4.926 4.926 4.386 0.540 RESID 20 (Y): H 9.101 9.101 8.551 0.550 RESID 21 (L): HA 4.621 4.621 4.873 -0.252 RESID 21 (L): H 7.703 7.703 8.642 -0.939 RESID 22 (V): HA 5.228 5.228 4.016 1.212 RESID 22 (V): H 7.049 7.049 7.668 -0.619 RESID 23 (S): HA 4.870 4.870 4.637 0.233 RESID 23 (S): H 8.356 8.356 8.683 -0.327 RESID 24 (K): HA 4.083 4.083 4.280 -0.197 RESID 24 (K): H 9.212 9.212 8.713 0.499 RESID 25 (S): HA 4.440 4.440 4.190 0.250 RESID 25 (S): H 8.024 8.024 8.308 -0.284 RESID 26 (T): HA 4.513 4.513 4.341 0.172 RESID 26 (T): H 7.595 7.595 7.933 -0.338 RESID 27 (G): H 8.388 8.388 8.395 -0.007 RESID 28 (C): HA 4.951 4.951 4.959 -0.008 RESID 28 (C): H 8.131 8.131 8.601 -0.470 RESID 29 (K): HA 4.583 4.583 4.810 -0.227 RESID 29 (K): H 8.302 8.302 8.374 -0.072 RESID 31 (E): HA 4.657 4.657 4.204 0.453 RESID 31 (E): H 8.299 8.299 8.114 0.185 RESID 32 (C): HA 4.831 4.831 4.376 0.455 RESID 32 (C): H 8.157 8.157 8.539 -0.382 RESID 33 (L): H 8.495 8.495 8.596 -0.101 RESID 34 (K): H 8.445 8.445 7.695 0.750 RESID 35 (L): HA 3.627 3.627 4.416 -0.789 RESID 35 (L): H 8.229 8.229 8.396 -0.167 RESID 36 (G): H 9.039 9.039 8.231 0.808 RESID 37 (D): HA 4.620 4.620 4.886 -0.266 RESID 37 (D): H 8.511 8.511 8.656 -0.145 RESID 38 (N): HA 4.831 4.831 4.869 -0.038 RESID 38 (N): H 9.114 9.114 7.454 1.660 RESID 39 (D): HA 4.526 4.526 4.822 -0.296 RESID 39 (D): H 9.019 9.019 8.671 0.348 RESID 40 (Y): HA 4.336 4.336 4.192 0.144 RESID 40 (Y): H 8.036 8.036 7.906 0.130 RESID 41 (C): HA 4.213 4.213 4.204 0.009 RESID 41 (C): H 8.164 8.164 8.649 -0.485 RESID 42 (L): HA 3.714 3.714 4.081 -0.367 RESID 42 (L): H 8.236 8.236 7.473 0.763 RESID 43 (R): HA 3.864 3.864 3.881 -0.017 RESID 43 (R): H 8.018 8.018 8.297 -0.279 RESID 44 (E): HA 3.869 3.869 4.115 -0.246 RESID 44 (E): H 8.325 8.325 7.614 0.711 RESID 45 (C): HA 4.338 4.338 4.512 -0.174 RESID 45 (C): H 8.666 8.666 7.664 1.002 RESID 46 (K): H 7.959 7.959 7.422 0.537 RESID 47 (Q): HA 3.904 3.904 4.091 -0.187 RESID 47 (Q): H 8.230 8.230 8.114 0.116 RESID 48 (Q): HA 4.108 4.108 3.911 0.197 RESID 48 (Q): H 7.614 7.614 8.253 -0.639 RESID 49 (Y): HA 4.955 4.955 4.561 0.394 RESID 49 (Y): H 8.260 8.260 7.911 0.349 RESID 50 (G): H 7.705 7.705 7.362 0.343 RESID 51 (K): HA 3.883 3.883 4.136 -0.253 RESID 51 (K): H 8.621 8.621 8.716 -0.095 RESID 52 (S): HA 4.510 4.510 4.312 0.198 RESID 52 (S): H 8.436 8.436 8.354 0.082 RESID 53 (S): HA 4.637 4.637 4.508 0.129 RESID 53 (S): H 7.884 7.884 7.842 0.042 RESID 54 (G): H 7.890 7.890 7.659 0.231 RESID 55 (G): H 7.893 7.893 8.019 -0.126 RESID 56 (Y): HA 4.818 4.818 5.006 -0.188 RESID 56 (Y): H 8.939 8.939 8.285 0.654 RESID 57 (C): HA 5.202 5.202 4.807 0.395 RESID 57 (C): H 9.281 9.281 9.034 0.247 RESID 58 (Y): HA 4.930 4.930 4.271 0.659 RESID 58 (Y): H 9.406 9.406 7.915 1.491 RESID 59 (A): HA 3.434 3.434 3.907 -0.473 RESID 59 (A): H 8.977 8.977 8.290 0.687 RESID 60 (F): HA 4.109 4.109 4.277 -0.168 RESID 61 (A): HA 5.460 5.460 4.438 1.022 RESID 61 (A): H 8.089 8.089 7.810 0.279 RESID 62 (C): HA 5.270 5.270 4.518 0.752 RESID 62 (C): H 8.706 8.706 8.680 0.026 RESID 63 (W): HA 4.623 4.623 4.452 0.171 RESID 63 (W): H 9.739 9.739 8.443 1.296 RESID 64 (C): HA 5.608 5.608 4.664 0.944 RESID 64 (C): H 8.649 8.649 8.380 0.269 RESID 65 (T): HA 4.591 4.591 4.474 0.117 RESID 65 (T): H 7.937 7.937 8.177 -0.240 RESID 66 (H): HA 4.010 4.010 4.230 -0.220 RESID 66 (H): H 8.755 8.755 8.809 -0.054 RESID 67 (L): HA 4.176 4.176 3.989 0.187 RESID 67 (L): H 8.492 8.492 7.631 0.861 RESID 68 (Y): HA 4.548 4.548 4.482 0.066 RESID 68 (Y): H 7.880 7.880 7.787 0.093 RESID 69 (E): HA 3.766 3.766 4.091 -0.325 RESID 69 (E): H 8.787 8.787 8.999 -0.212 RESID 70 (Q): HA 4.256 4.256 4.326 -0.070 RESID 70 (Q): H 7.925 7.925 8.207 -0.282 RESID 71 (A): HA 4.045 4.045 4.095 -0.050 RESID 71 (A): H 7.490 7.490 7.684 -0.194 RESID 72 (V): HA 4.148 4.148 4.356 -0.208 RESID 72 (V): H 8.532 8.532 8.390 0.142 RESID 73 (V): HA 4.616 4.616 4.647 -0.031 RESID 73 (V): H 8.092 8.092 7.718 0.374 RESID 74 (W): HA 4.097 4.097 5.044 -0.947 RESID 74 (W): H 8.500 8.500 8.487 0.013 RESID 76 (L): HA 1.829 1.829 4.782 -2.953 RESID 77 (P): HA 4.199 4.199 4.437 -0.238 RESID 78 (N): HA 4.635 4.635 4.632 0.003 RESID 78 (N): H 8.235 8.235 8.585 -0.350 RESID 79 (K): HA 4.592 4.592 4.577 0.015 RESID 79 (K): H 7.039 7.039 7.846 -0.807 RESID 80 (T): HA 4.427 4.427 4.397 0.030 RESID 80 (T): H 8.483 8.483 8.107 0.376 RESID 81 (C): HA 4.635 4.635 3.747 0.888 RESID 81 (C): H 8.835 8.835 8.576 0.259 N HA C CA CB H RESID 12 (S): ----- 0.159 ----- ----- ----- -0.065 RESID 13 (I): ----- 0.140 ----- ----- ----- 0.148 RESID 14 (E): ----- 0.214 ----- ----- ----- 0.578 RESID 15 (G): ----- ----- ----- ----- ----- -0.100 RESID 16 (R): ----- 0.495 ----- ----- ----- -0.095 RESID 17 (K): ----- -0.193 ----- ----- ----- 0.477 RESID 18 (E): ----- 0.656 ----- ----- ----- -0.908 RESID 19 (G): ----- ----- ----- ----- ----- 0.058 RESID 20 (Y): ----- 0.540 ----- ----- ----- 0.550 RESID 21 (L): ----- -0.252 ----- ----- ----- -0.939 RESID 22 (V): ----- 1.212 ----- ----- ----- -0.619 RESID 23 (S): ----- 0.233 ----- ----- ----- -0.327 RESID 24 (K): ----- -0.197 ----- ----- ----- 0.499 RESID 25 (S): ----- 0.250 ----- ----- ----- -0.284 RESID 26 (T): ----- 0.172 ----- ----- ----- -0.338 RESID 27 (G): ----- ----- ----- ----- ----- -0.007 RESID 28 (C): ----- -0.008 ----- ----- ----- -0.470 RESID 29 (K): ----- -0.227 ----- ----- ----- -0.072 RESID 31 (E): ----- 0.453 ----- ----- ----- 0.185 RESID 32 (C): ----- 0.455 ----- ----- ----- -0.382 RESID 33 (L): ----- ----- ----- ----- ----- -0.101 RESID 34 (K): ----- ----- ----- ----- ----- 0.750 RESID 35 (L): ----- -0.789 ----- ----- ----- -0.167 RESID 36 (G): ----- ----- ----- ----- ----- 0.808 RESID 37 (D): ----- -0.266 ----- ----- ----- -0.145 RESID 38 (N): ----- -0.038 ----- ----- ----- 1.660 RESID 39 (D): ----- -0.296 ----- ----- ----- 0.348 RESID 40 (Y): ----- 0.144 ----- ----- ----- 0.130 RESID 41 (C): ----- 0.009 ----- ----- ----- -0.485 RESID 42 (L): ----- -0.367 ----- ----- ----- 0.763 RESID 43 (R): ----- -0.017 ----- ----- ----- -0.279 RESID 44 (E): ----- -0.246 ----- ----- ----- 0.711 RESID 45 (C): ----- -0.174 ----- ----- ----- 1.002 RESID 46 (K): ----- ----- ----- ----- ----- 0.537 RESID 47 (Q): ----- -0.187 ----- ----- ----- 0.116 RESID 48 (Q): ----- 0.197 ----- ----- ----- -0.639 RESID 49 (Y): ----- 0.394 ----- ----- ----- 0.349 RESID 50 (G): ----- ----- ----- ----- ----- 0.343 RESID 51 (K): ----- -0.253 ----- ----- ----- -0.095 RESID 52 (S): ----- 0.198 ----- ----- ----- 0.082 RESID 53 (S): ----- 0.129 ----- ----- ----- 0.042 RESID 54 (G): ----- ----- ----- ----- ----- 0.231 RESID 55 (G): ----- ----- ----- ----- ----- -0.126 RESID 56 (Y): ----- -0.188 ----- ----- ----- 0.654 RESID 57 (C): ----- 0.395 ----- ----- ----- 0.247 RESID 58 (Y): ----- 0.659 ----- ----- ----- 1.491 RESID 59 (A): ----- -0.473 ----- ----- ----- 0.687 RESID 60 (F): ----- -0.168 ----- ----- ----- ----- RESID 61 (A): ----- 1.022 ----- ----- ----- 0.279 RESID 62 (C): ----- 0.752 ----- ----- ----- 0.026 RESID 63 (W): ----- 0.171 ----- ----- ----- 1.296 RESID 64 (C): ----- 0.944 ----- ----- ----- 0.269 RESID 65 (T): ----- 0.117 ----- ----- ----- -0.240 RESID 66 (H): ----- -0.220 ----- ----- ----- -0.054 RESID 67 (L): ----- 0.187 ----- ----- ----- 0.861 RESID 68 (Y): ----- 0.066 ----- ----- ----- 0.093 RESID 69 (E): ----- -0.325 ----- ----- ----- -0.212 RESID 70 (Q): ----- -0.070 ----- ----- ----- -0.282 RESID 71 (A): ----- -0.050 ----- ----- ----- -0.194 RESID 72 (V): ----- -0.208 ----- ----- ----- 0.142 RESID 73 (V): ----- -0.031 ----- ----- ----- 0.374 RESID 74 (W): ----- -0.947 ----- ----- ----- 0.013 RESID 76 (L): ----- -2.953 ----- ----- ----- ----- RESID 77 (P): ----- -0.238 ----- ----- ----- ----- RESID 78 (N): ----- 0.003 ----- ----- ----- -0.350 RESID 79 (K): ----- 0.015 ----- ----- ----- -0.807 RESID 80 (T): ----- 0.030 ----- ----- ----- 0.376 RESID 81 (C): ----- 0.888 ----- ----- ----- 0.259 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.591 ppm Count: 72 Average Difference: -0.007 +/- 0.595 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: 0.536 ppm Count: 65 Average Difference: -0.133 +/- 0.524 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.695 -0.015 RESID 12 (S): H 8.268 8.268 8.240 0.028 RESID 13 (I): HA 4.222 4.222 4.387 -0.165 RESID 13 (I): H 8.220 8.220 8.572 -0.352 RESID 14 (E): HA 4.352 4.352 4.557 -0.205 RESID 14 (E): H 8.365 8.365 8.635 -0.270 RESID 15 (G): H 8.300 8.300 8.491 -0.191 RESID 16 (R): HA 4.556 4.556 4.591 -0.035 RESID 16 (R): H 8.200 8.200 8.277 -0.077 RESID 17 (K): HA 4.337 4.337 4.530 -0.193 RESID 17 (K): H 8.446 8.446 7.610 0.836 RESID 18 (E): HA 4.644 4.644 3.995 0.649 RESID 18 (E): H 7.534 7.534 8.491 -0.957 RESID 19 (G): H 7.245 7.245 7.187 0.058 RESID 20 (Y): HA 4.926 4.926 4.602 0.324 RESID 20 (Y): H 9.101 9.101 8.222 0.879 RESID 21 (L): HA 4.621 4.621 4.592 0.029 RESID 21 (L): H 7.703 7.703 8.843 -1.140 RESID 22 (V): HA 5.228 5.228 3.992 1.236 RESID 22 (V): H 7.049 7.049 7.650 -0.601 RESID 23 (S): HA 4.870 4.870 4.528 0.342 RESID 23 (S): H 8.356 8.356 8.702 -0.346 RESID 24 (K): HA 4.083 4.083 4.268 -0.185 RESID 24 (K): H 9.212 9.212 8.662 0.550 RESID 25 (S): HA 4.440 4.440 4.254 0.186 RESID 25 (S): H 8.024 8.024 8.028 -0.004 RESID 26 (T): HA 4.513 4.513 4.403 0.110 RESID 26 (T): H 7.595 7.595 7.865 -0.270 RESID 27 (G): H 8.388 8.388 8.265 0.123 RESID 28 (C): HA 4.951 4.951 4.903 0.048 RESID 28 (C): H 8.131 8.131 8.763 -0.632 RESID 29 (K): HA 4.583 4.583 4.802 -0.219 RESID 29 (K): H 8.302 8.302 8.229 0.073 RESID 31 (E): HA 4.657 4.657 4.248 0.409 RESID 31 (E): H 8.299 8.299 7.935 0.364 RESID 32 (C): HA 4.831 4.831 4.415 0.416 RESID 32 (C): H 8.157 8.157 8.619 -0.462 RESID 33 (L): H 8.495 8.495 8.512 -0.017 RESID 34 (K): H 8.445 8.445 7.808 0.637 RESID 35 (L): HA 3.627 3.627 4.408 -0.781 RESID 35 (L): H 8.229 8.229 8.669 -0.440 RESID 36 (G): H 9.039 9.039 7.935 1.104 RESID 37 (D): HA 4.620 4.620 4.702 -0.082 RESID 37 (D): H 8.511 8.511 8.401 0.110 RESID 38 (N): HA 4.831 4.831 4.831 -0.000 RESID 38 (N): H 9.114 9.114 7.793 1.321 RESID 39 (D): HA 4.526 4.526 4.807 -0.281 RESID 39 (D): H 9.019 9.019 8.720 0.299 RESID 40 (Y): HA 4.336 4.336 4.345 -0.009 RESID 40 (Y): H 8.036 8.036 8.580 -0.544 RESID 41 (C): HA 4.213 4.213 4.430 -0.217 RESID 41 (C): H 8.164 8.164 8.617 -0.453 RESID 42 (L): HA 3.714 3.714 4.083 -0.369 RESID 42 (L): H 8.236 8.236 7.782 0.454 RESID 43 (R): HA 3.864 3.864 3.970 -0.106 RESID 43 (R): H 8.018 8.018 7.770 0.248 RESID 44 (E): HA 3.869 3.869 4.228 -0.359 RESID 44 (E): H 8.325 8.325 8.004 0.321 RESID 45 (C): HA 4.338 4.338 4.622 -0.284 RESID 45 (C): H 8.666 8.666 7.332 1.334 RESID 46 (K): H 7.959 7.959 7.814 0.145 RESID 47 (Q): HA 3.904 3.904 4.161 -0.257 RESID 47 (Q): H 8.230 8.230 8.153 0.077 RESID 48 (Q): HA 4.108 4.108 4.219 -0.111 RESID 48 (Q): H 7.614 7.614 8.409 -0.795 RESID 49 (Y): HA 4.955 4.955 4.676 0.279 RESID 49 (Y): H 8.260 8.260 8.094 0.166 RESID 50 (G): H 7.705 7.705 7.980 -0.275 RESID 51 (K): HA 3.883 3.883 4.071 -0.188 RESID 51 (K): H 8.621 8.621 8.148 0.473 RESID 52 (S): HA 4.510 4.510 4.609 -0.099 RESID 52 (S): H 8.436 8.436 8.450 -0.014 RESID 53 (S): HA 4.637 4.637 4.670 -0.033 RESID 53 (S): H 7.884 7.884 7.560 0.324 RESID 54 (G): H 7.890 7.890 8.010 -0.120 RESID 55 (G): H 7.893 7.893 8.185 -0.292 RESID 56 (Y): HA 4.818 4.818 4.907 -0.089 RESID 56 (Y): H 8.939 8.939 8.544 0.395 RESID 57 (C): HA 5.202 5.202 4.751 0.451 RESID 57 (C): H 9.281 9.281 9.074 0.207 RESID 58 (Y): HA 4.930 4.930 4.398 0.532 RESID 58 (Y): H 9.406 9.406 8.055 1.351 RESID 59 (A): HA 3.434 3.434 3.928 -0.494 RESID 59 (A): H 8.977 8.977 8.294 0.683 RESID 60 (F): HA 4.109 4.109 4.211 -0.102 RESID 61 (A): HA 5.460 5.460 4.498 0.962 RESID 61 (A): H 8.089 8.089 7.703 0.386 RESID 62 (C): HA 5.270 5.270 4.337 0.933 RESID 62 (C): H 8.706 8.706 8.902 -0.196 RESID 63 (W): HA 4.623 4.623 4.303 0.320 RESID 63 (W): H 9.739 9.739 8.301 1.438 RESID 64 (C): HA 5.608 5.608 4.741 0.867 RESID 64 (C): H 8.649 8.649 7.635 1.014 RESID 65 (T): HA 4.591 4.591 4.307 0.284 RESID 65 (T): H 7.937 7.937 8.657 -0.720 RESID 66 (H): HA 4.010 4.010 4.163 -0.153 RESID 66 (H): H 8.755 8.755 8.586 0.169 RESID 67 (L): HA 4.176 4.176 4.333 -0.157 RESID 67 (L): H 8.492 8.492 7.617 0.875 RESID 68 (Y): HA 4.548 4.548 4.341 0.207 RESID 68 (Y): H 7.880 7.880 8.556 -0.676 RESID 69 (E): HA 3.766 3.766 4.447 -0.681 RESID 69 (E): H 8.787 8.787 7.927 0.860 RESID 70 (Q): HA 4.256 4.256 4.395 -0.139 RESID 70 (Q): H 7.925 7.925 8.062 -0.137 RESID 71 (A): HA 4.045 4.045 3.903 0.142 RESID 71 (A): H 7.490 7.490 7.619 -0.129 RESID 72 (V): HA 4.148 4.148 4.179 -0.031 RESID 72 (V): H 8.532 8.532 8.297 0.235 RESID 73 (V): HA 4.616 4.616 4.549 0.067 RESID 73 (V): H 8.092 8.092 7.726 0.366 RESID 74 (W): HA 4.097 4.097 5.019 -0.922 RESID 74 (W): H 8.500 8.500 8.472 0.028 RESID 76 (L): HA 1.829 1.829 4.723 -2.894 RESID 77 (P): HA 4.199 4.199 4.531 -0.332 RESID 78 (N): HA 4.635 4.635 4.365 0.270 RESID 78 (N): H 8.235 8.235 8.750 -0.515 RESID 79 (K): HA 4.592 4.592 4.459 0.133 RESID 79 (K): H 7.039 7.039 7.609 -0.570 RESID 80 (T): HA 4.427 4.427 4.413 0.014 RESID 80 (T): H 8.483 8.483 8.058 0.425 RESID 81 (C): HA 4.635 4.635 3.974 0.661 RESID 81 (C): H 8.835 8.835 8.407 0.428 N HA C CA CB H RESID 12 (S): ----- -0.015 ----- ----- ----- 0.028 RESID 13 (I): ----- -0.165 ----- ----- ----- -0.352 RESID 14 (E): ----- -0.205 ----- ----- ----- -0.270 RESID 15 (G): ----- ----- ----- ----- ----- -0.191 RESID 16 (R): ----- -0.035 ----- ----- ----- -0.077 RESID 17 (K): ----- -0.193 ----- ----- ----- 0.836 RESID 18 (E): ----- 0.649 ----- ----- ----- -0.957 RESID 19 (G): ----- ----- ----- ----- ----- 0.058 RESID 20 (Y): ----- 0.324 ----- ----- ----- 0.879 RESID 21 (L): ----- 0.029 ----- ----- ----- -1.140 RESID 22 (V): ----- 1.236 ----- ----- ----- -0.601 RESID 23 (S): ----- 0.342 ----- ----- ----- -0.346 RESID 24 (K): ----- -0.185 ----- ----- ----- 0.550 RESID 25 (S): ----- 0.186 ----- ----- ----- -0.004 RESID 26 (T): ----- 0.110 ----- ----- ----- -0.270 RESID 27 (G): ----- ----- ----- ----- ----- 0.123 RESID 28 (C): ----- 0.048 ----- ----- ----- -0.632 RESID 29 (K): ----- -0.219 ----- ----- ----- 0.073 RESID 31 (E): ----- 0.409 ----- ----- ----- 0.364 RESID 32 (C): ----- 0.416 ----- ----- ----- -0.462 RESID 33 (L): ----- ----- ----- ----- ----- -0.017 RESID 34 (K): ----- ----- ----- ----- ----- 0.637 RESID 35 (L): ----- -0.781 ----- ----- ----- -0.440 RESID 36 (G): ----- ----- ----- ----- ----- 1.104 RESID 37 (D): ----- -0.082 ----- ----- ----- 0.110 RESID 38 (N): ----- -0.000 ----- ----- ----- 1.321 RESID 39 (D): ----- -0.281 ----- ----- ----- 0.299 RESID 40 (Y): ----- -0.009 ----- ----- ----- -0.544 RESID 41 (C): ----- -0.217 ----- ----- ----- -0.453 RESID 42 (L): ----- -0.369 ----- ----- ----- 0.454 RESID 43 (R): ----- -0.106 ----- ----- ----- 0.248 RESID 44 (E): ----- -0.359 ----- ----- ----- 0.321 RESID 45 (C): ----- -0.284 ----- ----- ----- 1.334 RESID 46 (K): ----- ----- ----- ----- ----- 0.145 RESID 47 (Q): ----- -0.257 ----- ----- ----- 0.077 RESID 48 (Q): ----- -0.111 ----- ----- ----- -0.795 RESID 49 (Y): ----- 0.279 ----- ----- ----- 0.166 RESID 50 (G): ----- ----- ----- ----- ----- -0.275 RESID 51 (K): ----- -0.188 ----- ----- ----- 0.473 RESID 52 (S): ----- -0.099 ----- ----- ----- -0.014 RESID 53 (S): ----- -0.033 ----- ----- ----- 0.324 RESID 54 (G): ----- ----- ----- ----- ----- -0.120 RESID 55 (G): ----- ----- ----- ----- ----- -0.292 RESID 56 (Y): ----- -0.089 ----- ----- ----- 0.395 RESID 57 (C): ----- 0.451 ----- ----- ----- 0.207 RESID 58 (Y): ----- 0.532 ----- ----- ----- 1.351 RESID 59 (A): ----- -0.494 ----- ----- ----- 0.683 RESID 60 (F): ----- -0.102 ----- ----- ----- ----- RESID 61 (A): ----- 0.962 ----- ----- ----- 0.386 RESID 62 (C): ----- 0.933 ----- ----- ----- -0.196 RESID 63 (W): ----- 0.320 ----- ----- ----- 1.438 RESID 64 (C): ----- 0.867 ----- ----- ----- 1.014 RESID 65 (T): ----- 0.284 ----- ----- ----- -0.720 RESID 66 (H): ----- -0.153 ----- ----- ----- 0.169 RESID 67 (L): ----- -0.157 ----- ----- ----- 0.875 RESID 68 (Y): ----- 0.207 ----- ----- ----- -0.676 RESID 69 (E): ----- -0.681 ----- ----- ----- 0.860 RESID 70 (Q): ----- -0.139 ----- ----- ----- -0.137 RESID 71 (A): ----- 0.142 ----- ----- ----- -0.129 RESID 72 (V): ----- -0.031 ----- ----- ----- 0.235 RESID 73 (V): ----- 0.067 ----- ----- ----- 0.366 RESID 74 (W): ----- -0.922 ----- ----- ----- 0.028 RESID 76 (L): ----- -2.894 ----- ----- ----- ----- RESID 77 (P): ----- -0.332 ----- ----- ----- ----- RESID 78 (N): ----- 0.270 ----- ----- ----- -0.515 RESID 79 (K): ----- 0.133 ----- ----- ----- -0.570 RESID 80 (T): ----- 0.014 ----- ----- ----- 0.425 RESID 81 (C): ----- 0.661 ----- ----- ----- 0.428 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.589 ppm Count: 72 Average Difference: 0.017 +/- 0.593 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: 65 Average Difference: -0.117 +/- 0.581 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.750 -0.070 RESID 12 (S): H 8.268 8.268 8.224 0.044 RESID 13 (I): HA 4.222 4.222 4.250 -0.028 RESID 13 (I): H 8.220 8.220 7.866 0.354 RESID 14 (E): HA 4.352 4.352 4.448 -0.096 RESID 14 (E): H 8.365 8.365 8.470 -0.105 RESID 15 (G): H 8.300 8.300 8.405 -0.105 RESID 16 (R): HA 4.556 4.556 4.351 0.205 RESID 16 (R): H 8.200 8.200 8.115 0.085 RESID 17 (K): HA 4.337 4.337 4.542 -0.205 RESID 17 (K): H 8.446 8.446 7.719 0.727 RESID 18 (E): HA 4.644 4.644 4.441 0.203 RESID 18 (E): H 7.534 7.534 8.541 -1.007 RESID 19 (G): H 7.245 7.245 7.893 -0.648 RESID 20 (Y): HA 4.926 4.926 4.853 0.073 RESID 20 (Y): H 9.101 9.101 8.576 0.525 RESID 21 (L): HA 4.621 4.621 4.740 -0.119 RESID 21 (L): H 7.703 7.703 8.751 -1.048 RESID 22 (V): HA 5.228 5.228 3.879 1.349 RESID 22 (V): H 7.049 7.049 7.594 -0.545 RESID 23 (S): HA 4.870 4.870 4.709 0.161 RESID 23 (S): H 8.356 8.356 8.525 -0.169 RESID 24 (K): HA 4.083 4.083 4.275 -0.192 RESID 24 (K): H 9.212 9.212 8.722 0.490 RESID 25 (S): HA 4.440 4.440 4.273 0.167 RESID 25 (S): H 8.024 8.024 7.948 0.076 RESID 26 (T): HA 4.513 4.513 4.370 0.143 RESID 26 (T): H 7.595 7.595 7.944 -0.349 RESID 27 (G): H 8.388 8.388 8.219 0.169 RESID 28 (C): HA 4.951 4.951 4.757 0.194 RESID 28 (C): H 8.131 8.131 8.492 -0.361 RESID 29 (K): HA 4.583 4.583 4.547 0.036 RESID 29 (K): H 8.302 8.302 8.152 0.150 RESID 31 (E): HA 4.657 4.657 4.289 0.368 RESID 31 (E): H 8.299 8.299 7.729 0.570 RESID 32 (C): HA 4.831 4.831 4.411 0.420 RESID 32 (C): H 8.157 8.157 8.327 -0.170 RESID 33 (L): H 8.495 8.495 8.231 0.264 RESID 34 (K): H 8.445 8.445 7.732 0.713 RESID 35 (L): HA 3.627 3.627 3.984 -0.357 RESID 35 (L): H 8.229 8.229 8.859 -0.630 RESID 36 (G): H 9.039 9.039 8.642 0.397 RESID 37 (D): HA 4.620 4.620 4.938 -0.318 RESID 37 (D): H 8.511 8.511 7.763 0.748 RESID 38 (N): HA 4.831 4.831 4.880 -0.049 RESID 38 (N): H 9.114 9.114 7.691 1.423 RESID 39 (D): HA 4.526 4.526 4.527 -0.001 RESID 39 (D): H 9.019 9.019 8.674 0.345 RESID 40 (Y): HA 4.336 4.336 4.076 0.260 RESID 40 (Y): H 8.036 8.036 8.165 -0.129 RESID 41 (C): HA 4.213 4.213 4.218 -0.006 RESID 41 (C): H 8.164 8.164 8.152 0.012 RESID 42 (L): HA 3.714 3.714 4.324 -0.610 RESID 42 (L): H 8.236 8.236 7.792 0.444 RESID 43 (R): HA 3.864 3.864 3.944 -0.080 RESID 43 (R): H 8.018 8.018 8.530 -0.512 RESID 44 (E): HA 3.869 3.869 4.124 -0.255 RESID 44 (E): H 8.325 8.325 7.743 0.582 RESID 45 (C): HA 4.338 4.338 4.846 -0.508 RESID 45 (C): H 8.666 8.666 7.498 1.168 RESID 46 (K): H 7.959 7.959 7.456 0.503 RESID 47 (Q): HA 3.904 3.904 4.351 -0.447 RESID 47 (Q): H 8.230 8.230 8.133 0.097 RESID 48 (Q): HA 4.108 4.108 3.932 0.176 RESID 48 (Q): H 7.614 7.614 8.455 -0.841 RESID 49 (Y): HA 4.955 4.955 4.746 0.209 RESID 49 (Y): H 8.260 8.260 7.361 0.899 RESID 50 (G): H 7.705 7.705 8.209 -0.504 RESID 51 (K): HA 3.883 3.883 4.508 -0.625 RESID 51 (K): H 8.621 8.621 8.196 0.425 RESID 52 (S): HA 4.510 4.510 4.669 -0.159 RESID 52 (S): H 8.436 8.436 8.617 -0.181 RESID 53 (S): HA 4.637 4.637 4.628 0.009 RESID 53 (S): H 7.884 7.884 7.661 0.223 RESID 54 (G): H 7.890 7.890 8.391 -0.501 RESID 55 (G): H 7.893 7.893 7.965 -0.072 RESID 56 (Y): HA 4.818 4.818 5.014 -0.196 RESID 56 (Y): H 8.939 8.939 8.422 0.517 RESID 57 (C): HA 5.202 5.202 4.760 0.442 RESID 57 (C): H 9.281 9.281 9.065 0.216 RESID 58 (Y): HA 4.930 4.930 4.260 0.670 RESID 58 (Y): H 9.406 9.406 8.040 1.366 RESID 59 (A): HA 3.434 3.434 3.946 -0.512 RESID 59 (A): H 8.977 8.977 8.406 0.571 RESID 60 (F): HA 4.109 4.109 4.236 -0.127 RESID 61 (A): HA 5.460 5.460 4.379 1.081 RESID 61 (A): H 8.089 8.089 7.662 0.427 RESID 62 (C): HA 5.270 5.270 4.390 0.880 RESID 62 (C): H 8.706 8.706 8.710 -0.004 RESID 63 (W): HA 4.623 4.623 4.544 0.079 RESID 63 (W): H 9.739 9.739 8.927 0.812 RESID 64 (C): HA 5.608 5.608 4.764 0.844 RESID 64 (C): H 8.649 8.649 8.389 0.260 RESID 65 (T): HA 4.591 4.591 4.357 0.234 RESID 65 (T): H 7.937 7.937 8.246 -0.309 RESID 66 (H): HA 4.010 4.010 4.094 -0.084 RESID 66 (H): H 8.755 8.755 8.560 0.195 RESID 67 (L): HA 4.176 4.176 4.276 -0.100 RESID 67 (L): H 8.492 8.492 8.014 0.478 RESID 68 (Y): HA 4.548 4.548 4.563 -0.015 RESID 68 (Y): H 7.880 7.880 8.279 -0.399 RESID 69 (E): HA 3.766 3.766 4.154 -0.388 RESID 69 (E): H 8.787 8.787 8.810 -0.023 RESID 70 (Q): HA 4.256 4.256 4.274 -0.018 RESID 70 (Q): H 7.925 7.925 8.202 -0.277 RESID 71 (A): HA 4.045 4.045 4.293 -0.248 RESID 71 (A): H 7.490 7.490 7.363 0.127 RESID 72 (V): HA 4.148 4.148 4.011 0.137 RESID 72 (V): H 8.532 8.532 8.289 0.243 RESID 73 (V): HA 4.616 4.616 4.422 0.194 RESID 73 (V): H 8.092 8.092 8.204 -0.112 RESID 74 (W): HA 4.097 4.097 5.058 -0.961 RESID 74 (W): H 8.500 8.500 8.466 0.034 RESID 76 (L): HA 1.829 1.829 4.386 -2.557 RESID 77 (P): HA 4.199 4.199 4.460 -0.261 RESID 78 (N): HA 4.635 4.635 4.432 0.203 RESID 78 (N): H 8.235 8.235 8.816 -0.581 RESID 79 (K): HA 4.592 4.592 4.488 0.104 RESID 79 (K): H 7.039 7.039 7.630 -0.591 RESID 80 (T): HA 4.427 4.427 4.387 0.040 RESID 80 (T): H 8.483 8.483 8.283 0.200 RESID 81 (C): HA 4.635 4.635 4.598 0.037 RESID 81 (C): H 8.835 8.835 8.930 -0.095 N HA C CA CB H RESID 12 (S): ----- -0.070 ----- ----- ----- 0.044 RESID 13 (I): ----- -0.028 ----- ----- ----- 0.354 RESID 14 (E): ----- -0.096 ----- ----- ----- -0.105 RESID 15 (G): ----- ----- ----- ----- ----- -0.105 RESID 16 (R): ----- 0.205 ----- ----- ----- 0.085 RESID 17 (K): ----- -0.205 ----- ----- ----- 0.727 RESID 18 (E): ----- 0.203 ----- ----- ----- -1.007 RESID 19 (G): ----- ----- ----- ----- ----- -0.648 RESID 20 (Y): ----- 0.073 ----- ----- ----- 0.525 RESID 21 (L): ----- -0.119 ----- ----- ----- -1.048 RESID 22 (V): ----- 1.349 ----- ----- ----- -0.545 RESID 23 (S): ----- 0.161 ----- ----- ----- -0.169 RESID 24 (K): ----- -0.192 ----- ----- ----- 0.490 RESID 25 (S): ----- 0.167 ----- ----- ----- 0.076 RESID 26 (T): ----- 0.143 ----- ----- ----- -0.349 RESID 27 (G): ----- ----- ----- ----- ----- 0.169 RESID 28 (C): ----- 0.194 ----- ----- ----- -0.361 RESID 29 (K): ----- 0.036 ----- ----- ----- 0.150 RESID 31 (E): ----- 0.368 ----- ----- ----- 0.570 RESID 32 (C): ----- 0.420 ----- ----- ----- -0.170 RESID 33 (L): ----- ----- ----- ----- ----- 0.264 RESID 34 (K): ----- ----- ----- ----- ----- 0.713 RESID 35 (L): ----- -0.357 ----- ----- ----- -0.630 RESID 36 (G): ----- ----- ----- ----- ----- 0.397 RESID 37 (D): ----- -0.318 ----- ----- ----- 0.748 RESID 38 (N): ----- -0.049 ----- ----- ----- 1.423 RESID 39 (D): ----- -0.001 ----- ----- ----- 0.345 RESID 40 (Y): ----- 0.260 ----- ----- ----- -0.129 RESID 41 (C): ----- -0.006 ----- ----- ----- 0.012 RESID 42 (L): ----- -0.610 ----- ----- ----- 0.444 RESID 43 (R): ----- -0.080 ----- ----- ----- -0.512 RESID 44 (E): ----- -0.255 ----- ----- ----- 0.582 RESID 45 (C): ----- -0.508 ----- ----- ----- 1.168 RESID 46 (K): ----- ----- ----- ----- ----- 0.503 RESID 47 (Q): ----- -0.447 ----- ----- ----- 0.097 RESID 48 (Q): ----- 0.176 ----- ----- ----- -0.841 RESID 49 (Y): ----- 0.209 ----- ----- ----- 0.899 RESID 50 (G): ----- ----- ----- ----- ----- -0.504 RESID 51 (K): ----- -0.625 ----- ----- ----- 0.425 RESID 52 (S): ----- -0.159 ----- ----- ----- -0.181 RESID 53 (S): ----- 0.009 ----- ----- ----- 0.223 RESID 54 (G): ----- ----- ----- ----- ----- -0.501 RESID 55 (G): ----- ----- ----- ----- ----- -0.072 RESID 56 (Y): ----- -0.196 ----- ----- ----- 0.517 RESID 57 (C): ----- 0.442 ----- ----- ----- 0.216 RESID 58 (Y): ----- 0.670 ----- ----- ----- 1.366 RESID 59 (A): ----- -0.512 ----- ----- ----- 0.571 RESID 60 (F): ----- -0.127 ----- ----- ----- ----- RESID 61 (A): ----- 1.081 ----- ----- ----- 0.427 RESID 62 (C): ----- 0.880 ----- ----- ----- -0.004 RESID 63 (W): ----- 0.079 ----- ----- ----- 0.812 RESID 64 (C): ----- 0.844 ----- ----- ----- 0.260 RESID 65 (T): ----- 0.234 ----- ----- ----- -0.309 RESID 66 (H): ----- -0.084 ----- ----- ----- 0.195 RESID 67 (L): ----- -0.100 ----- ----- ----- 0.478 RESID 68 (Y): ----- -0.015 ----- ----- ----- -0.399 RESID 69 (E): ----- -0.388 ----- ----- ----- -0.023 RESID 70 (Q): ----- -0.018 ----- ----- ----- -0.277 RESID 71 (A): ----- -0.248 ----- ----- ----- 0.127 RESID 72 (V): ----- 0.137 ----- ----- ----- 0.243 RESID 73 (V): ----- 0.194 ----- ----- ----- -0.112 RESID 74 (W): ----- -0.961 ----- ----- ----- 0.034 RESID 76 (L): ----- -2.557 ----- ----- ----- ----- RESID 77 (P): ----- -0.261 ----- ----- ----- ----- RESID 78 (N): ----- 0.203 ----- ----- ----- -0.581 RESID 79 (K): ----- 0.104 ----- ----- ----- -0.591 RESID 80 (T): ----- 0.040 ----- ----- ----- 0.200 RESID 81 (C): ----- 0.037 ----- ----- ----- -0.095 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 72 Average Difference: 0.020 +/- 0.580 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: 0.528 ppm Count: 65 Average Difference: -0.102 +/- 0.522 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.580 0.100 RESID 12 (S): H 8.268 8.268 8.515 -0.247 RESID 13 (I): HA 4.222 4.222 4.089 0.133 RESID 13 (I): H 8.220 8.220 7.847 0.373 RESID 14 (E): HA 4.352 4.352 4.588 -0.236 RESID 14 (E): H 8.365 8.365 8.177 0.188 RESID 15 (G): H 8.300 8.300 8.475 -0.175 RESID 16 (R): HA 4.556 4.556 4.447 0.109 RESID 16 (R): H 8.200 8.200 8.306 -0.106 RESID 17 (K): HA 4.337 4.337 4.484 -0.147 RESID 17 (K): H 8.446 8.446 7.843 0.603 RESID 18 (E): HA 4.644 4.644 4.364 0.280 RESID 18 (E): H 7.534 7.534 8.561 -1.027 RESID 19 (G): H 7.245 7.245 7.266 -0.021 RESID 20 (Y): HA 4.926 4.926 4.439 0.487 RESID 20 (Y): H 9.101 9.101 8.311 0.790 RESID 21 (L): HA 4.621 4.621 4.700 -0.079 RESID 21 (L): H 7.703 7.703 8.886 -1.183 RESID 22 (V): HA 5.228 5.228 4.029 1.199 RESID 22 (V): H 7.049 7.049 7.814 -0.765 RESID 23 (S): HA 4.870 4.870 4.603 0.267 RESID 23 (S): H 8.356 8.356 8.540 -0.184 RESID 24 (K): HA 4.083 4.083 4.076 0.007 RESID 24 (K): H 9.212 9.212 8.694 0.518 RESID 25 (S): HA 4.440 4.440 4.171 0.269 RESID 25 (S): H 8.024 8.024 7.909 0.115 RESID 26 (T): HA 4.513 4.513 4.391 0.122 RESID 26 (T): H 7.595 7.595 7.930 -0.335 RESID 27 (G): H 8.388 8.388 8.393 -0.005 RESID 28 (C): HA 4.951 4.951 4.708 0.243 RESID 28 (C): H 8.131 8.131 8.516 -0.385 RESID 29 (K): HA 4.583 4.583 4.846 -0.263 RESID 29 (K): H 8.302 8.302 8.166 0.136 RESID 31 (E): HA 4.657 4.657 4.392 0.265 RESID 31 (E): H 8.299 8.299 7.852 0.447 RESID 32 (C): HA 4.831 4.831 4.601 0.230 RESID 32 (C): H 8.157 8.157 8.566 -0.409 RESID 33 (L): H 8.495 8.495 8.323 0.172 RESID 34 (K): H 8.445 8.445 7.301 1.144 RESID 35 (L): HA 3.627 3.627 4.204 -0.577 RESID 35 (L): H 8.229 8.229 8.398 -0.169 RESID 36 (G): H 9.039 9.039 8.672 0.367 RESID 37 (D): HA 4.620 4.620 4.532 0.088 RESID 37 (D): H 8.511 8.511 8.596 -0.085 RESID 38 (N): HA 4.831 4.831 4.772 0.059 RESID 38 (N): H 9.114 9.114 8.010 1.104 RESID 39 (D): HA 4.526 4.526 4.845 -0.319 RESID 39 (D): H 9.019 9.019 8.745 0.274 RESID 40 (Y): HA 4.336 4.336 4.313 0.023 RESID 40 (Y): H 8.036 8.036 8.470 -0.434 RESID 41 (C): HA 4.213 4.213 4.462 -0.249 RESID 41 (C): H 8.164 8.164 8.180 -0.016 RESID 42 (L): HA 3.714 3.714 4.253 -0.539 RESID 42 (L): H 8.236 8.236 8.242 -0.005 RESID 43 (R): HA 3.864 3.864 4.338 -0.474 RESID 43 (R): H 8.018 8.018 7.811 0.207 RESID 44 (E): HA 3.869 3.869 4.361 -0.492 RESID 44 (E): H 8.325 8.325 7.829 0.496 RESID 45 (C): HA 4.338 4.338 4.610 -0.272 RESID 45 (C): H 8.666 8.666 7.602 1.064 RESID 46 (K): H 7.959 7.959 7.788 0.171 RESID 47 (Q): HA 3.904 3.904 4.123 -0.219 RESID 47 (Q): H 8.230 8.230 8.207 0.023 RESID 48 (Q): HA 4.108 4.108 3.965 0.143 RESID 48 (Q): H 7.614 7.614 8.088 -0.474 RESID 49 (Y): HA 4.955 4.955 4.422 0.533 RESID 49 (Y): H 8.260 8.260 7.278 0.982 RESID 50 (G): H 7.705 7.705 8.012 -0.307 RESID 51 (K): HA 3.883 3.883 4.414 -0.531 RESID 51 (K): H 8.621 8.621 8.101 0.520 RESID 52 (S): HA 4.510 4.510 4.155 0.355 RESID 52 (S): H 8.436 8.436 8.518 -0.082 RESID 53 (S): HA 4.637 4.637 4.684 -0.047 RESID 53 (S): H 7.884 7.884 7.959 -0.075 RESID 54 (G): H 7.890 7.890 7.918 -0.028 RESID 55 (G): H 7.893 7.893 8.234 -0.341 RESID 56 (Y): HA 4.818 4.818 4.897 -0.079 RESID 56 (Y): H 8.939 8.939 8.065 0.874 RESID 57 (C): HA 5.202 5.202 4.898 0.304 RESID 57 (C): H 9.281 9.281 9.261 0.020 RESID 58 (Y): HA 4.930 4.930 4.277 0.653 RESID 58 (Y): H 9.406 9.406 7.993 1.413 RESID 59 (A): HA 3.434 3.434 3.994 -0.560 RESID 59 (A): H 8.977 8.977 8.417 0.560 RESID 60 (F): HA 4.109 4.109 4.177 -0.068 RESID 61 (A): HA 5.460 5.460 4.533 0.927 RESID 61 (A): H 8.089 8.089 7.921 0.168 RESID 62 (C): HA 5.270 5.270 4.463 0.807 RESID 62 (C): H 8.706 8.706 8.676 0.030 RESID 63 (W): HA 4.623 4.623 4.414 0.209 RESID 63 (W): H 9.739 9.739 8.691 1.048 RESID 64 (C): HA 5.608 5.608 4.407 1.201 RESID 64 (C): H 8.649 8.649 7.870 0.779 RESID 65 (T): HA 4.591 4.591 4.301 0.290 RESID 65 (T): H 7.937 7.937 8.122 -0.185 RESID 66 (H): HA 4.010 4.010 4.197 -0.187 RESID 66 (H): H 8.755 8.755 8.665 0.090 RESID 67 (L): HA 4.176 4.176 4.102 0.074 RESID 67 (L): H 8.492 8.492 7.468 1.024 RESID 68 (Y): HA 4.548 4.548 4.479 0.069 RESID 68 (Y): H 7.880 7.880 8.546 -0.666 RESID 69 (E): HA 3.766 3.766 3.887 -0.121 RESID 69 (E): H 8.787 8.787 9.072 -0.285 RESID 70 (Q): HA 4.256 4.256 4.194 0.062 RESID 70 (Q): H 7.925 7.925 8.030 -0.105 RESID 71 (A): HA 4.045 4.045 4.293 -0.248 RESID 71 (A): H 7.490 7.490 7.522 -0.032 RESID 72 (V): HA 4.148 4.148 3.981 0.167 RESID 72 (V): H 8.532 8.532 8.126 0.406 RESID 73 (V): HA 4.616 4.616 4.605 0.011 RESID 73 (V): H 8.092 8.092 7.942 0.150 RESID 74 (W): HA 4.097 4.097 5.019 -0.922 RESID 74 (W): H 8.500 8.500 8.581 -0.081 RESID 76 (L): HA 1.829 1.829 4.885 -3.056 RESID 77 (P): HA 4.199 4.199 4.422 -0.223 RESID 78 (N): HA 4.635 4.635 4.958 -0.323 RESID 78 (N): H 8.235 8.235 8.608 -0.373 RESID 79 (K): HA 4.592 4.592 4.646 -0.054 RESID 79 (K): H 7.039 7.039 7.467 -0.428 RESID 80 (T): HA 4.427 4.427 4.484 -0.057 RESID 80 (T): H 8.483 8.483 8.077 0.406 RESID 81 (C): HA 4.635 4.635 4.125 0.510 RESID 81 (C): H 8.835 8.835 8.512 0.323 N HA C CA CB H RESID 12 (S): ----- 0.100 ----- ----- ----- -0.247 RESID 13 (I): ----- 0.133 ----- ----- ----- 0.373 RESID 14 (E): ----- -0.236 ----- ----- ----- 0.188 RESID 15 (G): ----- ----- ----- ----- ----- -0.175 RESID 16 (R): ----- 0.109 ----- ----- ----- -0.106 RESID 17 (K): ----- -0.147 ----- ----- ----- 0.603 RESID 18 (E): ----- 0.280 ----- ----- ----- -1.027 RESID 19 (G): ----- ----- ----- ----- ----- -0.021 RESID 20 (Y): ----- 0.487 ----- ----- ----- 0.790 RESID 21 (L): ----- -0.079 ----- ----- ----- -1.183 RESID 22 (V): ----- 1.199 ----- ----- ----- -0.765 RESID 23 (S): ----- 0.267 ----- ----- ----- -0.184 RESID 24 (K): ----- 0.007 ----- ----- ----- 0.518 RESID 25 (S): ----- 0.269 ----- ----- ----- 0.115 RESID 26 (T): ----- 0.122 ----- ----- ----- -0.335 RESID 27 (G): ----- ----- ----- ----- ----- -0.005 RESID 28 (C): ----- 0.243 ----- ----- ----- -0.385 RESID 29 (K): ----- -0.263 ----- ----- ----- 0.136 RESID 31 (E): ----- 0.265 ----- ----- ----- 0.447 RESID 32 (C): ----- 0.230 ----- ----- ----- -0.409 RESID 33 (L): ----- ----- ----- ----- ----- 0.172 RESID 34 (K): ----- ----- ----- ----- ----- 1.144 RESID 35 (L): ----- -0.577 ----- ----- ----- -0.169 RESID 36 (G): ----- ----- ----- ----- ----- 0.367 RESID 37 (D): ----- 0.088 ----- ----- ----- -0.085 RESID 38 (N): ----- 0.059 ----- ----- ----- 1.104 RESID 39 (D): ----- -0.319 ----- ----- ----- 0.274 RESID 40 (Y): ----- 0.023 ----- ----- ----- -0.434 RESID 41 (C): ----- -0.249 ----- ----- ----- -0.016 RESID 42 (L): ----- -0.539 ----- ----- ----- -0.005 RESID 43 (R): ----- -0.474 ----- ----- ----- 0.207 RESID 44 (E): ----- -0.492 ----- ----- ----- 0.496 RESID 45 (C): ----- -0.272 ----- ----- ----- 1.064 RESID 46 (K): ----- ----- ----- ----- ----- 0.171 RESID 47 (Q): ----- -0.219 ----- ----- ----- 0.023 RESID 48 (Q): ----- 0.143 ----- ----- ----- -0.474 RESID 49 (Y): ----- 0.533 ----- ----- ----- 0.982 RESID 50 (G): ----- ----- ----- ----- ----- -0.307 RESID 51 (K): ----- -0.531 ----- ----- ----- 0.520 RESID 52 (S): ----- 0.355 ----- ----- ----- -0.082 RESID 53 (S): ----- -0.047 ----- ----- ----- -0.075 RESID 54 (G): ----- ----- ----- ----- ----- -0.028 RESID 55 (G): ----- ----- ----- ----- ----- -0.341 RESID 56 (Y): ----- -0.079 ----- ----- ----- 0.874 RESID 57 (C): ----- 0.304 ----- ----- ----- 0.020 RESID 58 (Y): ----- 0.653 ----- ----- ----- 1.413 RESID 59 (A): ----- -0.560 ----- ----- ----- 0.560 RESID 60 (F): ----- -0.068 ----- ----- ----- ----- RESID 61 (A): ----- 0.927 ----- ----- ----- 0.168 RESID 62 (C): ----- 0.807 ----- ----- ----- 0.030 RESID 63 (W): ----- 0.209 ----- ----- ----- 1.048 RESID 64 (C): ----- 1.201 ----- ----- ----- 0.779 RESID 65 (T): ----- 0.290 ----- ----- ----- -0.185 RESID 66 (H): ----- -0.187 ----- ----- ----- 0.090 RESID 67 (L): ----- 0.074 ----- ----- ----- 1.024 RESID 68 (Y): ----- 0.069 ----- ----- ----- -0.666 RESID 69 (E): ----- -0.121 ----- ----- ----- -0.285 RESID 70 (Q): ----- 0.062 ----- ----- ----- -0.105 RESID 71 (A): ----- -0.248 ----- ----- ----- -0.032 RESID 72 (V): ----- 0.167 ----- ----- ----- 0.406 RESID 73 (V): ----- 0.011 ----- ----- ----- 0.150 RESID 74 (W): ----- -0.922 ----- ----- ----- -0.081 RESID 76 (L): ----- -3.056 ----- ----- ----- ----- RESID 77 (P): ----- -0.223 ----- ----- ----- ----- RESID 78 (N): ----- -0.323 ----- ----- ----- -0.373 RESID 79 (K): ----- -0.054 ----- ----- ----- -0.428 RESID 80 (T): ----- -0.057 ----- ----- ----- 0.406 RESID 81 (C): ----- 0.510 ----- ----- ----- 0.323 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.610 ppm Count: 72 Average Difference: 0.012 +/- 0.615 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: 0.535 ppm Count: 65 Average Difference: -0.123 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.626 0.054 RESID 12 (S): H 8.268 8.268 8.095 0.173 RESID 13 (I): HA 4.222 4.222 4.147 0.075 RESID 13 (I): H 8.220 8.220 7.618 0.602 RESID 14 (E): HA 4.352 4.352 4.488 -0.136 RESID 14 (E): H 8.365 8.365 8.222 0.143 RESID 15 (G): H 8.300 8.300 8.396 -0.096 RESID 16 (R): HA 4.556 4.556 4.007 0.549 RESID 16 (R): H 8.200 8.200 8.605 -0.405 RESID 17 (K): HA 4.337 4.337 4.549 -0.212 RESID 17 (K): H 8.446 8.446 7.787 0.659 RESID 18 (E): HA 4.644 4.644 4.259 0.385 RESID 18 (E): H 7.534 7.534 8.393 -0.859 RESID 19 (G): H 7.245 7.245 8.062 -0.817 RESID 20 (Y): HA 4.926 4.926 4.486 0.440 RESID 20 (Y): H 9.101 9.101 8.097 1.004 RESID 21 (L): HA 4.621 4.621 4.189 0.432 RESID 21 (L): H 7.703 7.703 8.504 -0.801 RESID 22 (V): HA 5.228 5.228 3.939 1.289 RESID 22 (V): H 7.049 7.049 7.792 -0.743 RESID 23 (S): HA 4.870 4.870 4.797 0.073 RESID 23 (S): H 8.356 8.356 7.800 0.556 RESID 24 (K): HA 4.083 4.083 4.296 -0.213 RESID 24 (K): H 9.212 9.212 8.792 0.420 RESID 25 (S): HA 4.440 4.440 4.639 -0.199 RESID 25 (S): H 8.024 8.024 8.209 -0.185 RESID 26 (T): HA 4.513 4.513 4.629 -0.116 RESID 26 (T): H 7.595 7.595 8.002 -0.407 RESID 27 (G): H 8.388 8.388 8.606 -0.218 RESID 28 (C): HA 4.951 4.951 4.546 0.405 RESID 28 (C): H 8.131 8.131 7.972 0.159 RESID 29 (K): HA 4.583 4.583 4.496 0.087 RESID 29 (K): H 8.302 8.302 8.256 0.046 RESID 31 (E): HA 4.657 4.657 4.266 0.391 RESID 31 (E): H 8.299 8.299 8.565 -0.266 RESID 32 (C): HA 4.831 4.831 4.745 0.086 RESID 32 (C): H 8.157 8.157 8.821 -0.664 RESID 33 (L): H 8.495 8.495 8.704 -0.209 RESID 34 (K): H 8.445 8.445 8.132 0.313 RESID 35 (L): HA 3.627 3.627 4.554 -0.927 RESID 35 (L): H 8.229 8.229 8.350 -0.121 RESID 36 (G): H 9.039 9.039 7.817 1.222 RESID 37 (D): HA 4.620 4.620 4.775 -0.155 RESID 37 (D): H 8.511 8.511 8.368 0.143 RESID 38 (N): HA 4.831 4.831 4.462 0.369 RESID 38 (N): H 9.114 9.114 8.189 0.925 RESID 39 (D): HA 4.526 4.526 4.134 0.392 RESID 39 (D): H 9.019 9.019 8.807 0.212 RESID 40 (Y): HA 4.336 4.336 4.090 0.246 RESID 40 (Y): H 8.036 8.036 7.515 0.521 RESID 41 (C): HA 4.213 4.213 3.903 0.310 RESID 41 (C): H 8.164 8.164 8.271 -0.107 RESID 42 (L): HA 3.714 3.714 4.140 -0.426 RESID 42 (L): H 8.236 8.236 7.765 0.471 RESID 43 (R): HA 3.864 3.864 3.999 -0.135 RESID 43 (R): H 8.018 8.018 8.814 -0.796 RESID 44 (E): HA 3.869 3.869 4.415 -0.546 RESID 44 (E): H 8.325 8.325 7.878 0.447 RESID 45 (C): HA 4.338 4.338 4.880 -0.542 RESID 45 (C): H 8.666 8.666 7.493 1.173 RESID 46 (K): H 7.959 7.959 7.740 0.219 RESID 47 (Q): HA 3.904 3.904 4.225 -0.321 RESID 47 (Q): H 8.230 8.230 8.144 0.086 RESID 48 (Q): HA 4.108 4.108 4.351 -0.243 RESID 48 (Q): H 7.614 7.614 8.156 -0.542 RESID 49 (Y): HA 4.955 4.955 4.756 0.199 RESID 49 (Y): H 8.260 8.260 7.580 0.680 RESID 50 (G): H 7.705 7.705 7.607 0.098 RESID 51 (K): HA 3.883 3.883 4.479 -0.596 RESID 51 (K): H 8.621 8.621 8.606 0.015 RESID 52 (S): HA 4.510 4.510 4.554 -0.044 RESID 52 (S): H 8.436 8.436 7.917 0.519 RESID 53 (S): HA 4.637 4.637 4.319 0.318 RESID 53 (S): H 7.884 7.884 7.830 0.054 RESID 54 (G): H 7.890 7.890 8.074 -0.184 RESID 55 (G): H 7.893 7.893 7.671 0.222 RESID 56 (Y): HA 4.818 4.818 4.818 0.000 RESID 56 (Y): H 8.939 8.939 8.451 0.488 RESID 57 (C): HA 5.202 5.202 4.768 0.434 RESID 57 (C): H 9.281 9.281 9.051 0.230 RESID 58 (Y): HA 4.930 4.930 4.272 0.658 RESID 58 (Y): H 9.406 9.406 8.221 1.185 RESID 59 (A): HA 3.434 3.434 3.980 -0.546 RESID 59 (A): H 8.977 8.977 8.356 0.621 RESID 60 (F): HA 4.109 4.109 4.312 -0.203 RESID 61 (A): HA 5.460 5.460 4.543 0.917 RESID 61 (A): H 8.089 8.089 7.904 0.185 RESID 62 (C): HA 5.270 5.270 4.260 1.010 RESID 62 (C): H 8.706 8.706 8.701 0.005 RESID 63 (W): HA 4.623 4.623 4.423 0.200 RESID 63 (W): H 9.739 9.739 8.570 1.169 RESID 64 (C): HA 5.608 5.608 4.489 1.119 RESID 64 (C): H 8.649 8.649 8.041 0.608 RESID 65 (T): HA 4.591 4.591 4.291 0.300 RESID 65 (T): H 7.937 7.937 8.346 -0.409 RESID 66 (H): HA 4.010 4.010 4.195 -0.185 RESID 66 (H): H 8.755 8.755 8.502 0.253 RESID 67 (L): HA 4.176 4.176 4.018 0.158 RESID 67 (L): H 8.492 8.492 7.754 0.738 RESID 68 (Y): HA 4.548 4.548 4.679 -0.131 RESID 68 (Y): H 7.880 7.880 8.127 -0.247 RESID 69 (E): HA 3.766 3.766 4.095 -0.329 RESID 69 (E): H 8.787 8.787 8.736 0.051 RESID 70 (Q): HA 4.256 4.256 4.192 0.064 RESID 70 (Q): H 7.925 7.925 8.221 -0.296 RESID 71 (A): HA 4.045 4.045 4.103 -0.058 RESID 71 (A): H 7.490 7.490 7.277 0.213 RESID 72 (V): HA 4.148 4.148 3.952 0.196 RESID 72 (V): H 8.532 8.532 7.890 0.642 RESID 73 (V): HA 4.616 4.616 4.316 0.300 RESID 73 (V): H 8.092 8.092 7.765 0.327 RESID 74 (W): HA 4.097 4.097 4.847 -0.750 RESID 74 (W): H 8.500 8.500 8.151 0.349 RESID 76 (L): HA 1.829 1.829 4.153 -2.324 RESID 77 (P): HA 4.199 4.199 4.414 -0.215 RESID 78 (N): HA 4.635 4.635 4.746 -0.111 RESID 78 (N): H 8.235 8.235 7.994 0.241 RESID 79 (K): HA 4.592 4.592 4.354 0.238 RESID 79 (K): H 7.039 7.039 7.655 -0.616 RESID 80 (T): HA 4.427 4.427 4.063 0.364 RESID 80 (T): H 8.483 8.483 8.027 0.456 RESID 81 (C): HA 4.635 4.635 4.188 0.447 RESID 81 (C): H 8.835 8.835 8.383 0.452 N HA C CA CB H RESID 12 (S): ----- 0.054 ----- ----- ----- 0.173 RESID 13 (I): ----- 0.075 ----- ----- ----- 0.602 RESID 14 (E): ----- -0.136 ----- ----- ----- 0.143 RESID 15 (G): ----- ----- ----- ----- ----- -0.096 RESID 16 (R): ----- 0.549 ----- ----- ----- -0.405 RESID 17 (K): ----- -0.212 ----- ----- ----- 0.659 RESID 18 (E): ----- 0.385 ----- ----- ----- -0.859 RESID 19 (G): ----- ----- ----- ----- ----- -0.817 RESID 20 (Y): ----- 0.440 ----- ----- ----- 1.004 RESID 21 (L): ----- 0.432 ----- ----- ----- -0.801 RESID 22 (V): ----- 1.289 ----- ----- ----- -0.743 RESID 23 (S): ----- 0.073 ----- ----- ----- 0.556 RESID 24 (K): ----- -0.213 ----- ----- ----- 0.420 RESID 25 (S): ----- -0.199 ----- ----- ----- -0.185 RESID 26 (T): ----- -0.116 ----- ----- ----- -0.407 RESID 27 (G): ----- ----- ----- ----- ----- -0.218 RESID 28 (C): ----- 0.405 ----- ----- ----- 0.159 RESID 29 (K): ----- 0.087 ----- ----- ----- 0.046 RESID 31 (E): ----- 0.391 ----- ----- ----- -0.266 RESID 32 (C): ----- 0.086 ----- ----- ----- -0.664 RESID 33 (L): ----- ----- ----- ----- ----- -0.209 RESID 34 (K): ----- ----- ----- ----- ----- 0.313 RESID 35 (L): ----- -0.927 ----- ----- ----- -0.121 RESID 36 (G): ----- ----- ----- ----- ----- 1.222 RESID 37 (D): ----- -0.155 ----- ----- ----- 0.143 RESID 38 (N): ----- 0.369 ----- ----- ----- 0.925 RESID 39 (D): ----- 0.392 ----- ----- ----- 0.212 RESID 40 (Y): ----- 0.246 ----- ----- ----- 0.521 RESID 41 (C): ----- 0.310 ----- ----- ----- -0.107 RESID 42 (L): ----- -0.426 ----- ----- ----- 0.471 RESID 43 (R): ----- -0.135 ----- ----- ----- -0.796 RESID 44 (E): ----- -0.546 ----- ----- ----- 0.447 RESID 45 (C): ----- -0.542 ----- ----- ----- 1.173 RESID 46 (K): ----- ----- ----- ----- ----- 0.219 RESID 47 (Q): ----- -0.321 ----- ----- ----- 0.086 RESID 48 (Q): ----- -0.243 ----- ----- ----- -0.542 RESID 49 (Y): ----- 0.199 ----- ----- ----- 0.680 RESID 50 (G): ----- ----- ----- ----- ----- 0.098 RESID 51 (K): ----- -0.596 ----- ----- ----- 0.015 RESID 52 (S): ----- -0.044 ----- ----- ----- 0.519 RESID 53 (S): ----- 0.318 ----- ----- ----- 0.054 RESID 54 (G): ----- ----- ----- ----- ----- -0.184 RESID 55 (G): ----- ----- ----- ----- ----- 0.222 RESID 56 (Y): ----- 0.000 ----- ----- ----- 0.488 RESID 57 (C): ----- 0.434 ----- ----- ----- 0.230 RESID 58 (Y): ----- 0.658 ----- ----- ----- 1.185 RESID 59 (A): ----- -0.546 ----- ----- ----- 0.621 RESID 60 (F): ----- -0.203 ----- ----- ----- ----- RESID 61 (A): ----- 0.917 ----- ----- ----- 0.185 RESID 62 (C): ----- 1.010 ----- ----- ----- 0.005 RESID 63 (W): ----- 0.200 ----- ----- ----- 1.169 RESID 64 (C): ----- 1.119 ----- ----- ----- 0.608 RESID 65 (T): ----- 0.300 ----- ----- ----- -0.409 RESID 66 (H): ----- -0.185 ----- ----- ----- 0.253 RESID 67 (L): ----- 0.158 ----- ----- ----- 0.738 RESID 68 (Y): ----- -0.131 ----- ----- ----- -0.247 RESID 69 (E): ----- -0.329 ----- ----- ----- 0.051 RESID 70 (Q): ----- 0.064 ----- ----- ----- -0.296 RESID 71 (A): ----- -0.058 ----- ----- ----- 0.213 RESID 72 (V): ----- 0.196 ----- ----- ----- 0.642 RESID 73 (V): ----- 0.300 ----- ----- ----- 0.327 RESID 74 (W): ----- -0.750 ----- ----- ----- 0.349 RESID 76 (L): ----- -2.324 ----- ----- ----- ----- RESID 77 (P): ----- -0.215 ----- ----- ----- ----- RESID 78 (N): ----- -0.111 ----- ----- ----- 0.241 RESID 79 (K): ----- 0.238 ----- ----- ----- -0.616 RESID 80 (T): ----- 0.364 ----- ----- ----- 0.456 RESID 81 (C): ----- 0.447 ----- ----- ----- 0.452 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.586 ppm Count: 72 Average Difference: -0.019 +/- 0.590 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: 0.536 ppm Count: 65 Average Difference: -0.159 +/- 0.516 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.598 0.082 RESID 12 (S): H 8.268 8.268 8.183 0.085 RESID 13 (I): HA 4.222 4.222 4.315 -0.093 RESID 13 (I): H 8.220 8.220 8.636 -0.416 RESID 14 (E): HA 4.352 4.352 4.534 -0.182 RESID 14 (E): H 8.365 8.365 7.757 0.608 RESID 15 (G): H 8.300 8.300 8.849 -0.549 RESID 16 (R): HA 4.556 4.556 4.416 0.140 RESID 16 (R): H 8.200 8.200 8.402 -0.202 RESID 17 (K): HA 4.337 4.337 4.506 -0.169 RESID 17 (K): H 8.446 8.446 7.771 0.675 RESID 18 (E): HA 4.644 4.644 4.027 0.617 RESID 18 (E): H 7.534 7.534 8.763 -1.229 RESID 19 (G): H 7.245 7.245 7.418 -0.173 RESID 20 (Y): HA 4.926 4.926 4.396 0.530 RESID 20 (Y): H 9.101 9.101 8.324 0.777 RESID 21 (L): HA 4.621 4.621 4.002 0.619 RESID 21 (L): H 7.703 7.703 8.314 -0.611 RESID 22 (V): HA 5.228 5.228 3.940 1.288 RESID 22 (V): H 7.049 7.049 7.592 -0.543 RESID 23 (S): HA 4.870 4.870 4.811 0.059 RESID 23 (S): H 8.356 8.356 8.404 -0.048 RESID 24 (K): HA 4.083 4.083 4.310 -0.227 RESID 24 (K): H 9.212 9.212 8.744 0.468 RESID 25 (S): HA 4.440 4.440 4.276 0.164 RESID 25 (S): H 8.024 8.024 8.204 -0.180 RESID 26 (T): HA 4.513 4.513 4.404 0.109 RESID 26 (T): H 7.595 7.595 7.954 -0.359 RESID 27 (G): H 8.388 8.388 8.240 0.148 RESID 28 (C): HA 4.951 4.951 5.041 -0.090 RESID 28 (C): H 8.131 8.131 8.576 -0.445 RESID 29 (K): HA 4.583 4.583 4.697 -0.114 RESID 29 (K): H 8.302 8.302 8.275 0.027 RESID 31 (E): HA 4.657 4.657 4.217 0.440 RESID 31 (E): H 8.299 8.299 8.599 -0.300 RESID 32 (C): HA 4.831 4.831 4.543 0.288 RESID 32 (C): H 8.157 8.157 8.671 -0.514 RESID 33 (L): H 8.495 8.495 8.829 -0.334 RESID 34 (K): H 8.445 8.445 8.249 0.196 RESID 35 (L): HA 3.627 3.627 4.982 -1.355 RESID 35 (L): H 8.229 8.229 7.838 0.391 RESID 36 (G): H 9.039 9.039 8.561 0.478 RESID 37 (D): HA 4.620 4.620 4.366 0.254 RESID 37 (D): H 8.511 8.511 8.432 0.079 RESID 38 (N): HA 4.831 4.831 4.891 -0.060 RESID 38 (N): H 9.114 9.114 7.817 1.297 RESID 39 (D): HA 4.526 4.526 4.808 -0.282 RESID 39 (D): H 9.019 9.019 8.765 0.254 RESID 40 (Y): HA 4.336 4.336 4.496 -0.160 RESID 40 (Y): H 8.036 8.036 8.276 -0.240 RESID 41 (C): HA 4.213 4.213 4.188 0.025 RESID 41 (C): H 8.164 8.164 8.325 -0.161 RESID 42 (L): HA 3.714 3.714 4.297 -0.583 RESID 42 (L): H 8.236 8.236 8.183 0.053 RESID 43 (R): HA 3.864 3.864 4.388 -0.524 RESID 43 (R): H 8.018 8.018 7.396 0.622 RESID 44 (E): HA 3.869 3.869 4.389 -0.520 RESID 44 (E): H 8.325 8.325 7.866 0.459 RESID 45 (C): HA 4.338 4.338 4.600 -0.262 RESID 45 (C): H 8.666 8.666 7.502 1.164 RESID 46 (K): H 7.959 7.959 7.760 0.199 RESID 47 (Q): HA 3.904 3.904 4.438 -0.534 RESID 47 (Q): H 8.230 8.230 8.160 0.070 RESID 48 (Q): HA 4.108 4.108 4.348 -0.240 RESID 48 (Q): H 7.614 7.614 8.624 -1.010 RESID 49 (Y): HA 4.955 4.955 4.476 0.479 RESID 49 (Y): H 8.260 8.260 7.724 0.536 RESID 50 (G): H 7.705 7.705 7.617 0.088 RESID 51 (K): HA 3.883 3.883 4.156 -0.273 RESID 51 (K): H 8.621 8.621 8.679 -0.058 RESID 52 (S): HA 4.510 4.510 4.529 -0.019 RESID 52 (S): H 8.436 8.436 7.910 0.526 RESID 53 (S): HA 4.637 4.637 4.363 0.274 RESID 53 (S): H 7.884 7.884 7.683 0.201 RESID 54 (G): H 7.890 7.890 8.114 -0.224 RESID 55 (G): H 7.893 7.893 7.954 -0.061 RESID 56 (Y): HA 4.818 4.818 4.895 -0.077 RESID 56 (Y): H 8.939 8.939 8.767 0.172 RESID 57 (C): HA 5.202 5.202 4.620 0.582 RESID 57 (C): H 9.281 9.281 9.161 0.120 RESID 58 (Y): HA 4.930 4.930 4.226 0.704 RESID 58 (Y): H 9.406 9.406 8.394 1.012 RESID 59 (A): HA 3.434 3.434 3.939 -0.505 RESID 59 (A): H 8.977 8.977 8.271 0.706 RESID 60 (F): HA 4.109 4.109 4.316 -0.207 RESID 61 (A): HA 5.460 5.460 4.463 0.998 RESID 61 (A): H 8.089 8.089 7.630 0.459 RESID 62 (C): HA 5.270 5.270 4.275 0.995 RESID 62 (C): H 8.706 8.706 8.684 0.022 RESID 63 (W): HA 4.623 4.623 4.426 0.197 RESID 63 (W): H 9.739 9.739 8.360 1.379 RESID 64 (C): HA 5.608 5.608 4.568 1.040 RESID 64 (C): H 8.649 8.649 7.382 1.267 RESID 65 (T): HA 4.591 4.591 4.386 0.205 RESID 65 (T): H 7.937 7.937 8.164 -0.227 RESID 66 (H): HA 4.010 4.010 4.178 -0.168 RESID 66 (H): H 8.755 8.755 8.706 0.049 RESID 67 (L): HA 4.176 4.176 4.599 -0.423 RESID 67 (L): H 8.492 8.492 7.744 0.748 RESID 68 (Y): HA 4.548 4.548 4.452 0.096 RESID 68 (Y): H 7.880 7.880 8.445 -0.565 RESID 69 (E): HA 3.766 3.766 4.323 -0.557 RESID 69 (E): H 8.787 8.787 8.840 -0.053 RESID 70 (Q): HA 4.256 4.256 4.277 -0.021 RESID 70 (Q): H 7.925 7.925 8.220 -0.295 RESID 71 (A): HA 4.045 4.045 4.325 -0.280 RESID 71 (A): H 7.490 7.490 7.350 0.140 RESID 72 (V): HA 4.148 4.148 4.048 0.100 RESID 72 (V): H 8.532 8.532 8.021 0.511 RESID 73 (V): HA 4.616 4.616 4.526 0.090 RESID 73 (V): H 8.092 8.092 7.841 0.251 RESID 74 (W): HA 4.097 4.097 4.885 -0.788 RESID 74 (W): H 8.500 8.500 8.269 0.231 RESID 76 (L): HA 1.829 1.829 4.725 -2.896 RESID 77 (P): HA 4.199 4.199 4.355 -0.156 RESID 78 (N): HA 4.635 4.635 4.600 0.035 RESID 78 (N): H 8.235 8.235 8.271 -0.036 RESID 79 (K): HA 4.592 4.592 4.321 0.271 RESID 79 (K): H 7.039 7.039 8.194 -1.155 RESID 80 (T): HA 4.427 4.427 4.148 0.279 RESID 80 (T): H 8.483 8.483 8.225 0.258 RESID 81 (C): HA 4.635 4.635 4.366 0.269 RESID 81 (C): H 8.835 8.835 8.248 0.587 N HA C CA CB H RESID 12 (S): ----- 0.082 ----- ----- ----- 0.085 RESID 13 (I): ----- -0.093 ----- ----- ----- -0.416 RESID 14 (E): ----- -0.182 ----- ----- ----- 0.608 RESID 15 (G): ----- ----- ----- ----- ----- -0.549 RESID 16 (R): ----- 0.140 ----- ----- ----- -0.202 RESID 17 (K): ----- -0.169 ----- ----- ----- 0.675 RESID 18 (E): ----- 0.617 ----- ----- ----- -1.229 RESID 19 (G): ----- ----- ----- ----- ----- -0.173 RESID 20 (Y): ----- 0.530 ----- ----- ----- 0.777 RESID 21 (L): ----- 0.619 ----- ----- ----- -0.611 RESID 22 (V): ----- 1.288 ----- ----- ----- -0.543 RESID 23 (S): ----- 0.059 ----- ----- ----- -0.048 RESID 24 (K): ----- -0.227 ----- ----- ----- 0.468 RESID 25 (S): ----- 0.164 ----- ----- ----- -0.180 RESID 26 (T): ----- 0.109 ----- ----- ----- -0.359 RESID 27 (G): ----- ----- ----- ----- ----- 0.148 RESID 28 (C): ----- -0.090 ----- ----- ----- -0.445 RESID 29 (K): ----- -0.114 ----- ----- ----- 0.027 RESID 31 (E): ----- 0.440 ----- ----- ----- -0.300 RESID 32 (C): ----- 0.288 ----- ----- ----- -0.514 RESID 33 (L): ----- ----- ----- ----- ----- -0.334 RESID 34 (K): ----- ----- ----- ----- ----- 0.196 RESID 35 (L): ----- -1.355 ----- ----- ----- 0.391 RESID 36 (G): ----- ----- ----- ----- ----- 0.478 RESID 37 (D): ----- 0.254 ----- ----- ----- 0.079 RESID 38 (N): ----- -0.060 ----- ----- ----- 1.297 RESID 39 (D): ----- -0.282 ----- ----- ----- 0.254 RESID 40 (Y): ----- -0.160 ----- ----- ----- -0.240 RESID 41 (C): ----- 0.025 ----- ----- ----- -0.161 RESID 42 (L): ----- -0.583 ----- ----- ----- 0.053 RESID 43 (R): ----- -0.524 ----- ----- ----- 0.622 RESID 44 (E): ----- -0.520 ----- ----- ----- 0.459 RESID 45 (C): ----- -0.262 ----- ----- ----- 1.164 RESID 46 (K): ----- ----- ----- ----- ----- 0.199 RESID 47 (Q): ----- -0.534 ----- ----- ----- 0.070 RESID 48 (Q): ----- -0.240 ----- ----- ----- -1.010 RESID 49 (Y): ----- 0.479 ----- ----- ----- 0.536 RESID 50 (G): ----- ----- ----- ----- ----- 0.088 RESID 51 (K): ----- -0.273 ----- ----- ----- -0.058 RESID 52 (S): ----- -0.019 ----- ----- ----- 0.526 RESID 53 (S): ----- 0.274 ----- ----- ----- 0.201 RESID 54 (G): ----- ----- ----- ----- ----- -0.224 RESID 55 (G): ----- ----- ----- ----- ----- -0.061 RESID 56 (Y): ----- -0.077 ----- ----- ----- 0.172 RESID 57 (C): ----- 0.582 ----- ----- ----- 0.120 RESID 58 (Y): ----- 0.704 ----- ----- ----- 1.012 RESID 59 (A): ----- -0.505 ----- ----- ----- 0.706 RESID 60 (F): ----- -0.207 ----- ----- ----- ----- RESID 61 (A): ----- 0.998 ----- ----- ----- 0.459 RESID 62 (C): ----- 0.995 ----- ----- ----- 0.022 RESID 63 (W): ----- 0.197 ----- ----- ----- 1.379 RESID 64 (C): ----- 1.040 ----- ----- ----- 1.267 RESID 65 (T): ----- 0.205 ----- ----- ----- -0.227 RESID 66 (H): ----- -0.168 ----- ----- ----- 0.049 RESID 67 (L): ----- -0.423 ----- ----- ----- 0.748 RESID 68 (Y): ----- 0.096 ----- ----- ----- -0.565 RESID 69 (E): ----- -0.557 ----- ----- ----- -0.053 RESID 70 (Q): ----- -0.021 ----- ----- ----- -0.295 RESID 71 (A): ----- -0.280 ----- ----- ----- 0.140 RESID 72 (V): ----- 0.100 ----- ----- ----- 0.511 RESID 73 (V): ----- 0.090 ----- ----- ----- 0.251 RESID 74 (W): ----- -0.788 ----- ----- ----- 0.231 RESID 76 (L): ----- -2.896 ----- ----- ----- ----- RESID 77 (P): ----- -0.156 ----- ----- ----- ----- RESID 78 (N): ----- 0.035 ----- ----- ----- -0.036 RESID 79 (K): ----- 0.271 ----- ----- ----- -1.155 RESID 80 (T): ----- 0.279 ----- ----- ----- 0.258 RESID 81 (C): ----- 0.269 ----- ----- ----- 0.587 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.628 ppm Count: 72 Average Difference: 0.006 +/- 0.632 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: 0.550 ppm Count: 65 Average Difference: -0.113 +/- 0.542 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.704 -0.024 RESID 12 (S): H 8.268 8.268 8.377 -0.109 RESID 13 (I): HA 4.222 4.222 4.078 0.144 RESID 13 (I): H 8.220 8.220 8.510 -0.290 RESID 14 (E): HA 4.352 4.352 4.297 0.055 RESID 14 (E): H 8.365 8.365 8.572 -0.207 RESID 15 (G): H 8.300 8.300 8.378 -0.078 RESID 16 (R): HA 4.556 4.556 3.667 0.889 RESID 16 (R): H 8.200 8.200 8.425 -0.225 RESID 17 (K): HA 4.337 4.337 4.456 -0.119 RESID 17 (K): H 8.446 8.446 7.795 0.651 RESID 18 (E): HA 4.644 4.644 4.457 0.187 RESID 18 (E): H 7.534 7.534 8.463 -0.929 RESID 19 (G): H 7.245 7.245 7.982 -0.737 RESID 20 (Y): HA 4.926 4.926 4.642 0.284 RESID 20 (Y): H 9.101 9.101 8.255 0.846 RESID 21 (L): HA 4.621 4.621 4.671 -0.050 RESID 21 (L): H 7.703 7.703 8.700 -0.997 RESID 22 (V): HA 5.228 5.228 4.049 1.179 RESID 22 (V): H 7.049 7.049 7.840 -0.791 RESID 23 (S): HA 4.870 4.870 4.600 0.270 RESID 23 (S): H 8.356 8.356 8.452 -0.096 RESID 24 (K): HA 4.083 4.083 4.089 -0.006 RESID 24 (K): H 9.212 9.212 8.666 0.546 RESID 25 (S): HA 4.440 4.440 4.151 0.289 RESID 25 (S): H 8.024 8.024 7.987 0.037 RESID 26 (T): HA 4.513 4.513 4.382 0.131 RESID 26 (T): H 7.595 7.595 8.006 -0.411 RESID 27 (G): H 8.388 8.388 8.392 -0.004 RESID 28 (C): HA 4.951 4.951 4.826 0.125 RESID 28 (C): H 8.131 8.131 8.511 -0.380 RESID 29 (K): HA 4.583 4.583 4.835 -0.252 RESID 29 (K): H 8.302 8.302 8.215 0.087 RESID 31 (E): HA 4.657 4.657 4.447 0.210 RESID 31 (E): H 8.299 8.299 8.048 0.251 RESID 32 (C): HA 4.831 4.831 4.852 -0.021 RESID 32 (C): H 8.157 8.157 8.689 -0.532 RESID 33 (L): H 8.495 8.495 8.410 0.085 RESID 34 (K): H 8.445 8.445 7.769 0.676 RESID 35 (L): HA 3.627 3.627 4.384 -0.757 RESID 35 (L): H 8.229 8.229 8.670 -0.441 RESID 36 (G): H 9.039 9.039 7.661 1.378 RESID 37 (D): HA 4.620 4.620 4.428 0.192 RESID 37 (D): H 8.511 8.511 8.808 -0.297 RESID 38 (N): HA 4.831 4.831 4.978 -0.147 RESID 38 (N): H 9.114 9.114 8.241 0.873 RESID 39 (D): HA 4.526 4.526 4.559 -0.033 RESID 39 (D): H 9.019 9.019 8.790 0.229 RESID 40 (Y): HA 4.336 4.336 4.196 0.140 RESID 40 (Y): H 8.036 8.036 8.356 -0.320 RESID 41 (C): HA 4.213 4.213 4.451 -0.238 RESID 41 (C): H 8.164 8.164 8.352 -0.188 RESID 42 (L): HA 3.714 3.714 4.252 -0.538 RESID 42 (L): H 8.236 8.236 7.708 0.528 RESID 43 (R): HA 3.864 3.864 4.358 -0.494 RESID 43 (R): H 8.018 8.018 7.323 0.695 RESID 44 (E): HA 3.869 3.869 4.205 -0.336 RESID 44 (E): H 8.325 8.325 7.679 0.646 RESID 45 (C): HA 4.338 4.338 4.523 -0.185 RESID 45 (C): H 8.666 8.666 7.833 0.833 RESID 46 (K): H 7.959 7.959 7.606 0.353 RESID 47 (Q): HA 3.904 3.904 4.101 -0.197 RESID 47 (Q): H 8.230 8.230 8.158 0.072 RESID 48 (Q): HA 4.108 4.108 4.082 0.026 RESID 48 (Q): H 7.614 7.614 7.893 -0.279 RESID 49 (Y): HA 4.955 4.955 4.596 0.359 RESID 49 (Y): H 8.260 8.260 7.740 0.520 RESID 50 (G): H 7.705 7.705 7.621 0.084 RESID 51 (K): HA 3.883 3.883 4.005 -0.122 RESID 51 (K): H 8.621 8.621 8.658 -0.037 RESID 52 (S): HA 4.510 4.510 4.300 0.210 RESID 52 (S): H 8.436 8.436 8.323 0.113 RESID 53 (S): HA 4.637 4.637 4.904 -0.267 RESID 53 (S): H 7.884 7.884 7.538 0.346 RESID 54 (G): H 7.890 7.890 7.858 0.032 RESID 55 (G): H 7.893 7.893 7.945 -0.052 RESID 56 (Y): HA 4.818 4.818 4.836 -0.018 RESID 56 (Y): H 8.939 8.939 7.896 1.043 RESID 57 (C): HA 5.202 5.202 4.686 0.516 RESID 57 (C): H 9.281 9.281 8.626 0.655 RESID 58 (Y): HA 4.930 4.930 4.450 0.480 RESID 58 (Y): H 9.406 9.406 8.121 1.285 RESID 59 (A): HA 3.434 3.434 4.038 -0.604 RESID 59 (A): H 8.977 8.977 8.389 0.588 RESID 60 (F): HA 4.109 4.109 4.173 -0.064 RESID 61 (A): HA 5.460 5.460 4.512 0.948 RESID 61 (A): H 8.089 8.089 7.794 0.295 RESID 62 (C): HA 5.270 5.270 4.395 0.875 RESID 62 (C): H 8.706 8.706 8.661 0.045 RESID 63 (W): HA 4.623 4.623 4.400 0.223 RESID 63 (W): H 9.739 9.739 8.364 1.375 RESID 64 (C): HA 5.608 5.608 4.390 1.218 RESID 64 (C): H 8.649 8.649 8.154 0.495 RESID 65 (T): HA 4.591 4.591 4.289 0.302 RESID 65 (T): H 7.937 7.937 8.341 -0.404 RESID 66 (H): HA 4.010 4.010 4.221 -0.211 RESID 66 (H): H 8.755 8.755 8.567 0.188 RESID 67 (L): HA 4.176 4.176 4.416 -0.240 RESID 67 (L): H 8.492 8.492 7.145 1.347 RESID 68 (Y): HA 4.548 4.548 4.467 0.081 RESID 68 (Y): H 7.880 7.880 8.211 -0.331 RESID 69 (E): HA 3.766 3.766 4.092 -0.326 RESID 69 (E): H 8.787 8.787 8.622 0.165 RESID 70 (Q): HA 4.256 4.256 4.175 0.081 RESID 70 (Q): H 7.925 7.925 8.134 -0.209 RESID 71 (A): HA 4.045 4.045 4.321 -0.276 RESID 71 (A): H 7.490 7.490 7.735 -0.245 RESID 72 (V): HA 4.148 4.148 4.205 -0.057 RESID 72 (V): H 8.532 8.532 8.446 0.086 RESID 73 (V): HA 4.616 4.616 4.578 0.038 RESID 73 (V): H 8.092 8.092 7.793 0.299 RESID 74 (W): HA 4.097 4.097 4.962 -0.865 RESID 74 (W): H 8.500 8.500 8.359 0.141 RESID 76 (L): HA 1.829 1.829 4.720 -2.891 RESID 77 (P): HA 4.199 4.199 4.360 -0.161 RESID 78 (N): HA 4.635 4.635 4.778 -0.143 RESID 78 (N): H 8.235 8.235 8.453 -0.218 RESID 79 (K): HA 4.592 4.592 4.624 -0.032 RESID 79 (K): H 7.039 7.039 7.805 -0.766 RESID 80 (T): HA 4.427 4.427 4.367 0.060 RESID 80 (T): H 8.483 8.483 8.348 0.135 RESID 81 (C): HA 4.635 4.635 4.329 0.306 RESID 81 (C): H 8.835 8.835 8.366 0.469 N HA C CA CB H RESID 12 (S): ----- -0.024 ----- ----- ----- -0.109 RESID 13 (I): ----- 0.144 ----- ----- ----- -0.290 RESID 14 (E): ----- 0.055 ----- ----- ----- -0.207 RESID 15 (G): ----- ----- ----- ----- ----- -0.078 RESID 16 (R): ----- 0.889 ----- ----- ----- -0.225 RESID 17 (K): ----- -0.119 ----- ----- ----- 0.651 RESID 18 (E): ----- 0.187 ----- ----- ----- -0.929 RESID 19 (G): ----- ----- ----- ----- ----- -0.737 RESID 20 (Y): ----- 0.284 ----- ----- ----- 0.846 RESID 21 (L): ----- -0.050 ----- ----- ----- -0.997 RESID 22 (V): ----- 1.179 ----- ----- ----- -0.791 RESID 23 (S): ----- 0.270 ----- ----- ----- -0.096 RESID 24 (K): ----- -0.006 ----- ----- ----- 0.546 RESID 25 (S): ----- 0.289 ----- ----- ----- 0.037 RESID 26 (T): ----- 0.131 ----- ----- ----- -0.411 RESID 27 (G): ----- ----- ----- ----- ----- -0.004 RESID 28 (C): ----- 0.125 ----- ----- ----- -0.380 RESID 29 (K): ----- -0.252 ----- ----- ----- 0.087 RESID 31 (E): ----- 0.210 ----- ----- ----- 0.251 RESID 32 (C): ----- -0.021 ----- ----- ----- -0.532 RESID 33 (L): ----- ----- ----- ----- ----- 0.085 RESID 34 (K): ----- ----- ----- ----- ----- 0.676 RESID 35 (L): ----- -0.757 ----- ----- ----- -0.441 RESID 36 (G): ----- ----- ----- ----- ----- 1.378 RESID 37 (D): ----- 0.192 ----- ----- ----- -0.297 RESID 38 (N): ----- -0.147 ----- ----- ----- 0.873 RESID 39 (D): ----- -0.033 ----- ----- ----- 0.229 RESID 40 (Y): ----- 0.140 ----- ----- ----- -0.320 RESID 41 (C): ----- -0.238 ----- ----- ----- -0.188 RESID 42 (L): ----- -0.538 ----- ----- ----- 0.528 RESID 43 (R): ----- -0.494 ----- ----- ----- 0.695 RESID 44 (E): ----- -0.336 ----- ----- ----- 0.646 RESID 45 (C): ----- -0.185 ----- ----- ----- 0.833 RESID 46 (K): ----- ----- ----- ----- ----- 0.353 RESID 47 (Q): ----- -0.197 ----- ----- ----- 0.072 RESID 48 (Q): ----- 0.026 ----- ----- ----- -0.279 RESID 49 (Y): ----- 0.359 ----- ----- ----- 0.520 RESID 50 (G): ----- ----- ----- ----- ----- 0.084 RESID 51 (K): ----- -0.122 ----- ----- ----- -0.037 RESID 52 (S): ----- 0.210 ----- ----- ----- 0.113 RESID 53 (S): ----- -0.267 ----- ----- ----- 0.346 RESID 54 (G): ----- ----- ----- ----- ----- 0.032 RESID 55 (G): ----- ----- ----- ----- ----- -0.052 RESID 56 (Y): ----- -0.018 ----- ----- ----- 1.043 RESID 57 (C): ----- 0.516 ----- ----- ----- 0.655 RESID 58 (Y): ----- 0.480 ----- ----- ----- 1.285 RESID 59 (A): ----- -0.604 ----- ----- ----- 0.588 RESID 60 (F): ----- -0.064 ----- ----- ----- ----- RESID 61 (A): ----- 0.948 ----- ----- ----- 0.295 RESID 62 (C): ----- 0.875 ----- ----- ----- 0.045 RESID 63 (W): ----- 0.223 ----- ----- ----- 1.375 RESID 64 (C): ----- 1.218 ----- ----- ----- 0.495 RESID 65 (T): ----- 0.302 ----- ----- ----- -0.404 RESID 66 (H): ----- -0.211 ----- ----- ----- 0.188 RESID 67 (L): ----- -0.240 ----- ----- ----- 1.347 RESID 68 (Y): ----- 0.081 ----- ----- ----- -0.331 RESID 69 (E): ----- -0.326 ----- ----- ----- 0.165 RESID 70 (Q): ----- 0.081 ----- ----- ----- -0.209 RESID 71 (A): ----- -0.276 ----- ----- ----- -0.245 RESID 72 (V): ----- -0.057 ----- ----- ----- 0.086 RESID 73 (V): ----- 0.038 ----- ----- ----- 0.299 RESID 74 (W): ----- -0.865 ----- ----- ----- 0.141 RESID 76 (L): ----- -2.891 ----- ----- ----- ----- RESID 77 (P): ----- -0.161 ----- ----- ----- ----- RESID 78 (N): ----- -0.143 ----- ----- ----- -0.218 RESID 79 (K): ----- -0.032 ----- ----- ----- -0.766 RESID 80 (T): ----- 0.060 ----- ----- ----- 0.135 RESID 81 (C): ----- 0.306 ----- ----- ----- 0.469 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.584 ppm Count: 72 Average Difference: 0.024 +/- 0.588 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: 0.560 ppm Count: 65 Average Difference: -0.137 +/- 0.548 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.665 0.015 RESID 12 (S): H 8.268 8.268 8.176 0.092 RESID 13 (I): HA 4.222 4.222 4.164 0.058 RESID 13 (I): H 8.220 8.220 8.244 -0.024 RESID 14 (E): HA 4.352 4.352 4.639 -0.287 RESID 14 (E): H 8.365 8.365 8.665 -0.300 RESID 15 (G): H 8.300 8.300 8.342 -0.042 RESID 16 (R): HA 4.556 4.556 3.975 0.581 RESID 16 (R): H 8.200 8.200 8.353 -0.153 RESID 17 (K): HA 4.337 4.337 4.536 -0.199 RESID 17 (K): H 8.446 8.446 7.513 0.933 RESID 18 (E): HA 4.644 4.644 4.700 -0.056 RESID 18 (E): H 7.534 7.534 8.236 -0.702 RESID 19 (G): H 7.245 7.245 7.302 -0.057 RESID 20 (Y): HA 4.926 4.926 4.757 0.169 RESID 20 (Y): H 9.101 9.101 8.327 0.774 RESID 21 (L): HA 4.621 4.621 4.086 0.535 RESID 21 (L): H 7.703 7.703 8.718 -1.015 RESID 22 (V): HA 5.228 5.228 3.972 1.256 RESID 22 (V): H 7.049 7.049 7.952 -0.903 RESID 23 (S): HA 4.870 4.870 4.666 0.204 RESID 23 (S): H 8.356 8.356 8.249 0.107 RESID 24 (K): HA 4.083 4.083 4.393 -0.310 RESID 24 (K): H 9.212 9.212 8.672 0.540 RESID 25 (S): HA 4.440 4.440 4.533 -0.093 RESID 25 (S): H 8.024 8.024 8.063 -0.039 RESID 26 (T): HA 4.513 4.513 4.602 -0.089 RESID 26 (T): H 7.595 7.595 7.734 -0.139 RESID 27 (G): H 8.388 8.388 8.571 -0.183 RESID 28 (C): HA 4.951 4.951 4.648 0.303 RESID 28 (C): H 8.131 8.131 7.944 0.187 RESID 29 (K): HA 4.583 4.583 4.550 0.033 RESID 29 (K): H 8.302 8.302 8.168 0.134 RESID 31 (E): HA 4.657 4.657 4.183 0.474 RESID 31 (E): H 8.299 8.299 7.849 0.450 RESID 32 (C): HA 4.831 4.831 4.744 0.087 RESID 32 (C): H 8.157 8.157 8.453 -0.296 RESID 33 (L): H 8.495 8.495 8.656 -0.161 RESID 34 (K): H 8.445 8.445 8.592 -0.147 RESID 35 (L): HA 3.627 3.627 4.260 -0.633 RESID 35 (L): H 8.229 8.229 8.430 -0.201 RESID 36 (G): H 9.039 9.039 8.979 0.060 RESID 37 (D): HA 4.620 4.620 4.699 -0.079 RESID 37 (D): H 8.511 8.511 8.411 0.100 RESID 38 (N): HA 4.831 4.831 4.991 -0.160 RESID 38 (N): H 9.114 9.114 7.731 1.383 RESID 39 (D): HA 4.526 4.526 4.962 -0.436 RESID 39 (D): H 9.019 9.019 8.716 0.303 RESID 40 (Y): HA 4.336 4.336 4.413 -0.077 RESID 40 (Y): H 8.036 8.036 8.564 -0.528 RESID 41 (C): HA 4.213 4.213 4.379 -0.166 RESID 41 (C): H 8.164 8.164 8.252 -0.088 RESID 42 (L): HA 3.714 3.714 4.307 -0.593 RESID 42 (L): H 8.236 8.236 8.061 0.175 RESID 43 (R): HA 3.864 3.864 4.335 -0.471 RESID 43 (R): H 8.018 8.018 7.129 0.889 RESID 44 (E): HA 3.869 3.869 4.294 -0.425 RESID 44 (E): H 8.325 8.325 7.761 0.564 RESID 45 (C): HA 4.338 4.338 4.122 0.216 RESID 45 (C): H 8.666 8.666 7.357 1.309 RESID 46 (K): H 7.959 7.959 7.999 -0.040 RESID 47 (Q): HA 3.904 3.904 4.291 -0.387 RESID 47 (Q): H 8.230 8.230 7.910 0.320 RESID 48 (Q): HA 4.108 4.108 4.546 -0.438 RESID 48 (Q): H 7.614 7.614 8.728 -1.114 RESID 49 (Y): HA 4.955 4.955 4.176 0.779 RESID 49 (Y): H 8.260 8.260 8.578 -0.318 RESID 50 (G): H 7.705 7.705 7.583 0.122 RESID 51 (K): HA 3.883 3.883 4.556 -0.673 RESID 51 (K): H 8.621 8.621 8.548 0.073 RESID 52 (S): HA 4.510 4.510 4.524 -0.014 RESID 52 (S): H 8.436 8.436 8.395 0.041 RESID 53 (S): HA 4.637 4.637 4.288 0.349 RESID 53 (S): H 7.884 7.884 7.363 0.521 RESID 54 (G): H 7.890 7.890 8.017 -0.127 RESID 55 (G): H 7.893 7.893 7.764 0.129 RESID 56 (Y): HA 4.818 4.818 4.892 -0.074 RESID 56 (Y): H 8.939 8.939 8.274 0.665 RESID 57 (C): HA 5.202 5.202 4.707 0.495 RESID 57 (C): H 9.281 9.281 9.177 0.104 RESID 58 (Y): HA 4.930 4.930 4.292 0.638 RESID 58 (Y): H 9.406 9.406 8.090 1.316 RESID 59 (A): HA 3.434 3.434 4.001 -0.567 RESID 59 (A): H 8.977 8.977 8.423 0.554 RESID 60 (F): HA 4.109 4.109 4.166 -0.057 RESID 61 (A): HA 5.460 5.460 4.459 1.001 RESID 61 (A): H 8.089 8.089 7.784 0.305 RESID 62 (C): HA 5.270 5.270 4.328 0.942 RESID 62 (C): H 8.706 8.706 8.725 -0.019 RESID 63 (W): HA 4.623 4.623 4.473 0.150 RESID 63 (W): H 9.739 9.739 7.960 1.779 RESID 64 (C): HA 5.608 5.608 4.510 1.098 RESID 64 (C): H 8.649 8.649 7.646 1.003 RESID 65 (T): HA 4.591 4.591 4.337 0.254 RESID 65 (T): H 7.937 7.937 8.132 -0.195 RESID 66 (H): HA 4.010 4.010 4.131 -0.121 RESID 66 (H): H 8.755 8.755 8.487 0.268 RESID 67 (L): HA 4.176 4.176 3.894 0.282 RESID 67 (L): H 8.492 8.492 7.585 0.907 RESID 68 (Y): HA 4.548 4.548 4.624 -0.076 RESID 68 (Y): H 7.880 7.880 8.246 -0.366 RESID 69 (E): HA 3.766 3.766 4.123 -0.357 RESID 69 (E): H 8.787 8.787 8.924 -0.137 RESID 70 (Q): HA 4.256 4.256 4.148 0.108 RESID 70 (Q): H 7.925 7.925 8.143 -0.218 RESID 71 (A): HA 4.045 4.045 4.021 0.024 RESID 71 (A): H 7.490 7.490 7.583 -0.093 RESID 72 (V): HA 4.148 4.148 4.170 -0.022 RESID 72 (V): H 8.532 8.532 8.145 0.387 RESID 73 (V): HA 4.616 4.616 4.681 -0.065 RESID 73 (V): H 8.092 8.092 7.885 0.207 RESID 74 (W): HA 4.097 4.097 4.993 -0.896 RESID 74 (W): H 8.500 8.500 8.379 0.121 RESID 76 (L): HA 1.829 1.829 4.600 -2.771 RESID 77 (P): HA 4.199 4.199 4.417 -0.218 RESID 78 (N): HA 4.635 4.635 4.744 -0.109 RESID 78 (N): H 8.235 8.235 8.077 0.158 RESID 79 (K): HA 4.592 4.592 4.600 -0.008 RESID 79 (K): H 7.039 7.039 7.820 -0.781 RESID 80 (T): HA 4.427 4.427 4.173 0.254 RESID 80 (T): H 8.483 8.483 8.222 0.261 RESID 81 (C): HA 4.635 4.635 4.313 0.322 RESID 81 (C): H 8.835 8.835 8.379 0.456 N HA C CA CB H RESID 12 (S): ----- 0.015 ----- ----- ----- 0.092 RESID 13 (I): ----- 0.058 ----- ----- ----- -0.024 RESID 14 (E): ----- -0.287 ----- ----- ----- -0.300 RESID 15 (G): ----- ----- ----- ----- ----- -0.042 RESID 16 (R): ----- 0.581 ----- ----- ----- -0.153 RESID 17 (K): ----- -0.199 ----- ----- ----- 0.933 RESID 18 (E): ----- -0.056 ----- ----- ----- -0.702 RESID 19 (G): ----- ----- ----- ----- ----- -0.057 RESID 20 (Y): ----- 0.169 ----- ----- ----- 0.774 RESID 21 (L): ----- 0.535 ----- ----- ----- -1.015 RESID 22 (V): ----- 1.256 ----- ----- ----- -0.903 RESID 23 (S): ----- 0.204 ----- ----- ----- 0.107 RESID 24 (K): ----- -0.310 ----- ----- ----- 0.540 RESID 25 (S): ----- -0.093 ----- ----- ----- -0.039 RESID 26 (T): ----- -0.089 ----- ----- ----- -0.139 RESID 27 (G): ----- ----- ----- ----- ----- -0.183 RESID 28 (C): ----- 0.303 ----- ----- ----- 0.187 RESID 29 (K): ----- 0.033 ----- ----- ----- 0.134 RESID 31 (E): ----- 0.474 ----- ----- ----- 0.450 RESID 32 (C): ----- 0.087 ----- ----- ----- -0.296 RESID 33 (L): ----- ----- ----- ----- ----- -0.161 RESID 34 (K): ----- ----- ----- ----- ----- -0.147 RESID 35 (L): ----- -0.633 ----- ----- ----- -0.201 RESID 36 (G): ----- ----- ----- ----- ----- 0.060 RESID 37 (D): ----- -0.079 ----- ----- ----- 0.100 RESID 38 (N): ----- -0.160 ----- ----- ----- 1.383 RESID 39 (D): ----- -0.436 ----- ----- ----- 0.303 RESID 40 (Y): ----- -0.077 ----- ----- ----- -0.528 RESID 41 (C): ----- -0.166 ----- ----- ----- -0.088 RESID 42 (L): ----- -0.593 ----- ----- ----- 0.175 RESID 43 (R): ----- -0.471 ----- ----- ----- 0.889 RESID 44 (E): ----- -0.425 ----- ----- ----- 0.564 RESID 45 (C): ----- 0.216 ----- ----- ----- 1.309 RESID 46 (K): ----- ----- ----- ----- ----- -0.040 RESID 47 (Q): ----- -0.387 ----- ----- ----- 0.320 RESID 48 (Q): ----- -0.438 ----- ----- ----- -1.114 RESID 49 (Y): ----- 0.779 ----- ----- ----- -0.318 RESID 50 (G): ----- ----- ----- ----- ----- 0.122 RESID 51 (K): ----- -0.673 ----- ----- ----- 0.073 RESID 52 (S): ----- -0.014 ----- ----- ----- 0.041 RESID 53 (S): ----- 0.349 ----- ----- ----- 0.521 RESID 54 (G): ----- ----- ----- ----- ----- -0.127 RESID 55 (G): ----- ----- ----- ----- ----- 0.129 RESID 56 (Y): ----- -0.074 ----- ----- ----- 0.665 RESID 57 (C): ----- 0.495 ----- ----- ----- 0.104 RESID 58 (Y): ----- 0.638 ----- ----- ----- 1.316 RESID 59 (A): ----- -0.567 ----- ----- ----- 0.554 RESID 60 (F): ----- -0.057 ----- ----- ----- ----- RESID 61 (A): ----- 1.001 ----- ----- ----- 0.305 RESID 62 (C): ----- 0.942 ----- ----- ----- -0.019 RESID 63 (W): ----- 0.150 ----- ----- ----- 1.779 RESID 64 (C): ----- 1.098 ----- ----- ----- 1.003 RESID 65 (T): ----- 0.254 ----- ----- ----- -0.195 RESID 66 (H): ----- -0.121 ----- ----- ----- 0.268 RESID 67 (L): ----- 0.282 ----- ----- ----- 0.907 RESID 68 (Y): ----- -0.076 ----- ----- ----- -0.366 RESID 69 (E): ----- -0.357 ----- ----- ----- -0.137 RESID 70 (Q): ----- 0.108 ----- ----- ----- -0.218 RESID 71 (A): ----- 0.024 ----- ----- ----- -0.093 RESID 72 (V): ----- -0.022 ----- ----- ----- 0.387 RESID 73 (V): ----- -0.065 ----- ----- ----- 0.207 RESID 74 (W): ----- -0.896 ----- ----- ----- 0.121 RESID 76 (L): ----- -2.771 ----- ----- ----- ----- RESID 77 (P): ----- -0.218 ----- ----- ----- ----- RESID 78 (N): ----- -0.109 ----- ----- ----- 0.158 RESID 79 (K): ----- -0.008 ----- ----- ----- -0.781 RESID 80 (T): ----- 0.254 ----- ----- ----- 0.261 RESID 81 (C): ----- 0.322 ----- ----- ----- 0.456 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.605 ppm Count: 72 Average Difference: 0.031 +/- 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: 0.564 ppm Count: 65 Average Difference: -0.143 +/- 0.550 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.233 0.447 RESID 12 (S): H 8.268 8.268 8.399 -0.131 RESID 13 (I): HA 4.222 4.222 4.247 -0.025 RESID 13 (I): H 8.220 8.220 7.720 0.500 RESID 14 (E): HA 4.352 4.352 4.544 -0.192 RESID 14 (E): H 8.365 8.365 8.603 -0.238 RESID 15 (G): H 8.300 8.300 8.367 -0.067 RESID 16 (R): HA 4.556 4.556 4.566 -0.010 RESID 16 (R): H 8.200 8.200 8.487 -0.287 RESID 17 (K): HA 4.337 4.337 4.536 -0.199 RESID 17 (K): H 8.446 8.446 7.832 0.614 RESID 18 (E): HA 4.644 4.644 4.008 0.636 RESID 18 (E): H 7.534 7.534 8.569 -1.035 RESID 19 (G): H 7.245 7.245 7.360 -0.115 RESID 20 (Y): HA 4.926 4.926 4.730 0.196 RESID 20 (Y): H 9.101 9.101 8.166 0.935 RESID 21 (L): HA 4.621 4.621 4.377 0.244 RESID 21 (L): H 7.703 7.703 8.648 -0.945 RESID 22 (V): HA 5.228 5.228 4.072 1.156 RESID 22 (V): H 7.049 7.049 7.788 -0.739 RESID 23 (S): HA 4.870 4.870 4.596 0.274 RESID 23 (S): H 8.356 8.356 8.380 -0.024 RESID 24 (K): HA 4.083 4.083 4.266 -0.182 RESID 24 (K): H 9.212 9.212 8.661 0.551 RESID 25 (S): HA 4.440 4.440 4.248 0.192 RESID 25 (S): H 8.024 8.024 8.407 -0.383 RESID 26 (T): HA 4.513 4.513 4.423 0.090 RESID 26 (T): H 7.595 7.595 7.693 -0.098 RESID 27 (G): H 8.388 8.388 8.292 0.096 RESID 28 (C): HA 4.951 4.951 5.106 -0.155 RESID 28 (C): H 8.131 8.131 8.091 0.040 RESID 29 (K): HA 4.583 4.583 4.844 -0.261 RESID 29 (K): H 8.302 8.302 8.331 -0.029 RESID 31 (E): HA 4.657 4.657 4.435 0.222 RESID 31 (E): H 8.299 8.299 7.579 0.720 RESID 32 (C): HA 4.831 4.831 4.914 -0.083 RESID 32 (C): H 8.157 8.157 8.506 -0.349 RESID 33 (L): H 8.495 8.495 8.366 0.129 RESID 34 (K): H 8.445 8.445 7.962 0.483 RESID 35 (L): HA 3.627 3.627 4.490 -0.863 RESID 35 (L): H 8.229 8.229 8.512 -0.283 RESID 36 (G): H 9.039 9.039 8.706 0.333 RESID 37 (D): HA 4.620 4.620 4.735 -0.115 RESID 37 (D): H 8.511 8.511 8.394 0.117 RESID 38 (N): HA 4.831 4.831 4.847 -0.016 RESID 38 (N): H 9.114 9.114 7.780 1.334 RESID 39 (D): HA 4.526 4.526 4.831 -0.305 RESID 39 (D): H 9.019 9.019 8.792 0.227 RESID 40 (Y): HA 4.336 4.336 4.351 -0.015 RESID 40 (Y): H 8.036 8.036 8.166 -0.130 RESID 41 (C): HA 4.213 4.213 4.207 0.006 RESID 41 (C): H 8.164 8.164 8.619 -0.455 RESID 42 (L): HA 3.714 3.714 4.084 -0.370 RESID 42 (L): H 8.236 8.236 7.905 0.331 RESID 43 (R): HA 3.864 3.864 4.042 -0.178 RESID 43 (R): H 8.018 8.018 7.349 0.669 RESID 44 (E): HA 3.869 3.869 4.138 -0.269 RESID 44 (E): H 8.325 8.325 7.535 0.790 RESID 45 (C): HA 4.338 4.338 4.102 0.236 RESID 45 (C): H 8.666 8.666 7.112 1.554 RESID 46 (K): H 7.959 7.959 7.535 0.424 RESID 47 (Q): HA 3.904 3.904 4.323 -0.419 RESID 47 (Q): H 8.230 8.230 8.184 0.046 RESID 48 (Q): HA 4.108 4.108 4.623 -0.515 RESID 48 (Q): H 7.614 7.614 8.684 -1.070 RESID 49 (Y): HA 4.955 4.955 4.662 0.293 RESID 49 (Y): H 8.260 8.260 8.056 0.204 RESID 50 (G): H 7.705 7.705 7.985 -0.280 RESID 51 (K): HA 3.883 3.883 4.326 -0.443 RESID 51 (K): H 8.621 8.621 8.590 0.031 RESID 52 (S): HA 4.510 4.510 4.518 -0.008 RESID 52 (S): H 8.436 8.436 8.404 0.032 RESID 53 (S): HA 4.637 4.637 4.609 0.028 RESID 53 (S): H 7.884 7.884 7.579 0.305 RESID 54 (G): H 7.890 7.890 7.694 0.196 RESID 55 (G): H 7.893 7.893 7.756 0.137 RESID 56 (Y): HA 4.818 4.818 4.857 -0.039 RESID 56 (Y): H 8.939 8.939 8.290 0.649 RESID 57 (C): HA 5.202 5.202 5.010 0.192 RESID 57 (C): H 9.281 9.281 8.687 0.594 RESID 58 (Y): HA 4.930 4.930 4.530 0.400 RESID 58 (Y): H 9.406 9.406 8.616 0.790 RESID 59 (A): HA 3.434 3.434 3.995 -0.561 RESID 59 (A): H 8.977 8.977 8.487 0.490 RESID 60 (F): HA 4.109 4.109 4.553 -0.444 RESID 61 (A): HA 5.460 5.460 4.441 1.019 RESID 61 (A): H 8.089 8.089 7.664 0.425 RESID 62 (C): HA 5.270 5.270 4.409 0.861 RESID 62 (C): H 8.706 8.706 8.455 0.251 RESID 63 (W): HA 4.623 4.623 4.109 0.514 RESID 63 (W): H 9.739 9.739 8.310 1.429 RESID 64 (C): HA 5.608 5.608 4.238 1.370 RESID 64 (C): H 8.649 8.649 7.775 0.874 RESID 65 (T): HA 4.591 4.591 4.495 0.096 RESID 65 (T): H 7.937 7.937 8.496 -0.559 RESID 66 (H): HA 4.010 4.010 4.253 -0.243 RESID 66 (H): H 8.755 8.755 8.642 0.113 RESID 67 (L): HA 4.176 4.176 4.045 0.131 RESID 67 (L): H 8.492 8.492 7.510 0.982 RESID 68 (Y): HA 4.548 4.548 4.729 -0.181 RESID 68 (Y): H 7.880 7.880 8.060 -0.180 RESID 69 (E): HA 3.766 3.766 4.018 -0.252 RESID 69 (E): H 8.787 8.787 8.827 -0.040 RESID 70 (Q): HA 4.256 4.256 4.157 0.099 RESID 70 (Q): H 7.925 7.925 8.189 -0.264 RESID 71 (A): HA 4.045 4.045 3.926 0.119 RESID 71 (A): H 7.490 7.490 7.297 0.193 RESID 72 (V): HA 4.148 4.148 4.127 0.021 RESID 72 (V): H 8.532 8.532 8.085 0.447 RESID 73 (V): HA 4.616 4.616 4.455 0.161 RESID 73 (V): H 8.092 8.092 7.963 0.129 RESID 74 (W): HA 4.097 4.097 5.029 -0.932 RESID 74 (W): H 8.500 8.500 8.434 0.066 RESID 76 (L): HA 1.829 1.829 4.221 -2.392 RESID 77 (P): HA 4.199 4.199 4.421 -0.222 RESID 78 (N): HA 4.635 4.635 4.807 -0.172 RESID 78 (N): H 8.235 8.235 8.219 0.016 RESID 79 (K): HA 4.592 4.592 4.500 0.092 RESID 79 (K): H 7.039 7.039 7.694 -0.655 RESID 80 (T): HA 4.427 4.427 4.312 0.115 RESID 80 (T): H 8.483 8.483 8.081 0.402 RESID 81 (C): HA 4.635 4.635 4.142 0.493 RESID 81 (C): H 8.835 8.835 8.664 0.171 N HA C CA CB H RESID 12 (S): ----- 0.447 ----- ----- ----- -0.131 RESID 13 (I): ----- -0.025 ----- ----- ----- 0.500 RESID 14 (E): ----- -0.192 ----- ----- ----- -0.238 RESID 15 (G): ----- ----- ----- ----- ----- -0.067 RESID 16 (R): ----- -0.010 ----- ----- ----- -0.287 RESID 17 (K): ----- -0.199 ----- ----- ----- 0.614 RESID 18 (E): ----- 0.636 ----- ----- ----- -1.035 RESID 19 (G): ----- ----- ----- ----- ----- -0.115 RESID 20 (Y): ----- 0.196 ----- ----- ----- 0.935 RESID 21 (L): ----- 0.244 ----- ----- ----- -0.945 RESID 22 (V): ----- 1.156 ----- ----- ----- -0.739 RESID 23 (S): ----- 0.274 ----- ----- ----- -0.024 RESID 24 (K): ----- -0.182 ----- ----- ----- 0.551 RESID 25 (S): ----- 0.192 ----- ----- ----- -0.383 RESID 26 (T): ----- 0.090 ----- ----- ----- -0.098 RESID 27 (G): ----- ----- ----- ----- ----- 0.096 RESID 28 (C): ----- -0.155 ----- ----- ----- 0.040 RESID 29 (K): ----- -0.261 ----- ----- ----- -0.029 RESID 31 (E): ----- 0.222 ----- ----- ----- 0.720 RESID 32 (C): ----- -0.083 ----- ----- ----- -0.349 RESID 33 (L): ----- ----- ----- ----- ----- 0.129 RESID 34 (K): ----- ----- ----- ----- ----- 0.483 RESID 35 (L): ----- -0.863 ----- ----- ----- -0.283 RESID 36 (G): ----- ----- ----- ----- ----- 0.333 RESID 37 (D): ----- -0.115 ----- ----- ----- 0.117 RESID 38 (N): ----- -0.016 ----- ----- ----- 1.334 RESID 39 (D): ----- -0.305 ----- ----- ----- 0.227 RESID 40 (Y): ----- -0.015 ----- ----- ----- -0.130 RESID 41 (C): ----- 0.006 ----- ----- ----- -0.455 RESID 42 (L): ----- -0.370 ----- ----- ----- 0.331 RESID 43 (R): ----- -0.178 ----- ----- ----- 0.669 RESID 44 (E): ----- -0.269 ----- ----- ----- 0.790 RESID 45 (C): ----- 0.236 ----- ----- ----- 1.554 RESID 46 (K): ----- ----- ----- ----- ----- 0.424 RESID 47 (Q): ----- -0.419 ----- ----- ----- 0.046 RESID 48 (Q): ----- -0.515 ----- ----- ----- -1.070 RESID 49 (Y): ----- 0.293 ----- ----- ----- 0.204 RESID 50 (G): ----- ----- ----- ----- ----- -0.280 RESID 51 (K): ----- -0.443 ----- ----- ----- 0.031 RESID 52 (S): ----- -0.008 ----- ----- ----- 0.032 RESID 53 (S): ----- 0.028 ----- ----- ----- 0.305 RESID 54 (G): ----- ----- ----- ----- ----- 0.196 RESID 55 (G): ----- ----- ----- ----- ----- 0.137 RESID 56 (Y): ----- -0.039 ----- ----- ----- 0.649 RESID 57 (C): ----- 0.192 ----- ----- ----- 0.594 RESID 58 (Y): ----- 0.400 ----- ----- ----- 0.790 RESID 59 (A): ----- -0.561 ----- ----- ----- 0.490 RESID 60 (F): ----- -0.444 ----- ----- ----- ----- RESID 61 (A): ----- 1.019 ----- ----- ----- 0.425 RESID 62 (C): ----- 0.861 ----- ----- ----- 0.251 RESID 63 (W): ----- 0.514 ----- ----- ----- 1.429 RESID 64 (C): ----- 1.370 ----- ----- ----- 0.874 RESID 65 (T): ----- 0.096 ----- ----- ----- -0.559 RESID 66 (H): ----- -0.243 ----- ----- ----- 0.113 RESID 67 (L): ----- 0.131 ----- ----- ----- 0.982 RESID 68 (Y): ----- -0.181 ----- ----- ----- -0.180 RESID 69 (E): ----- -0.252 ----- ----- ----- -0.040 RESID 70 (Q): ----- 0.099 ----- ----- ----- -0.264 RESID 71 (A): ----- 0.119 ----- ----- ----- 0.193 RESID 72 (V): ----- 0.021 ----- ----- ----- 0.447 RESID 73 (V): ----- 0.161 ----- ----- ----- 0.129 RESID 74 (W): ----- -0.932 ----- ----- ----- 0.066 RESID 76 (L): ----- -2.392 ----- ----- ----- ----- RESID 77 (P): ----- -0.222 ----- ----- ----- ----- RESID 78 (N): ----- -0.172 ----- ----- ----- 0.016 RESID 79 (K): ----- 0.092 ----- ----- ----- -0.655 RESID 80 (T): ----- 0.115 ----- ----- ----- 0.402 RESID 81 (C): ----- 0.493 ----- ----- ----- 0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.576 ppm Count: 72 Average Difference: 0.033 +/- 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: 0.554 ppm Count: 65 Average Difference: -0.161 +/- 0.534 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.649 0.031 RESID 12 (S): H 8.268 8.268 8.377 -0.109 RESID 13 (I): HA 4.222 4.222 4.287 -0.065 RESID 13 (I): H 8.220 8.220 8.706 -0.486 RESID 14 (E): HA 4.352 4.352 4.467 -0.115 RESID 14 (E): H 8.365 8.365 7.770 0.595 RESID 15 (G): H 8.300 8.300 8.579 -0.279 RESID 16 (R): HA 4.556 4.556 4.384 0.172 RESID 16 (R): H 8.200 8.200 8.262 -0.062 RESID 17 (K): HA 4.337 4.337 4.463 -0.126 RESID 17 (K): H 8.446 8.446 7.732 0.714 RESID 18 (E): HA 4.644 4.644 4.021 0.623 RESID 18 (E): H 7.534 7.534 8.459 -0.925 RESID 19 (G): H 7.245 7.245 7.676 -0.431 RESID 20 (Y): HA 4.926 4.926 4.857 0.069 RESID 20 (Y): H 9.101 9.101 8.384 0.717 RESID 21 (L): HA 4.621 4.621 4.761 -0.140 RESID 21 (L): H 7.703 7.703 8.931 -1.228 RESID 22 (V): HA 5.228 5.228 3.999 1.229 RESID 22 (V): H 7.049 7.049 7.659 -0.610 RESID 23 (S): HA 4.870 4.870 4.604 0.266 RESID 23 (S): H 8.356 8.356 8.614 -0.258 RESID 24 (K): HA 4.083 4.083 4.361 -0.278 RESID 24 (K): H 9.212 9.212 8.585 0.627 RESID 25 (S): HA 4.440 4.440 4.175 0.265 RESID 25 (S): H 8.024 8.024 8.076 -0.052 RESID 26 (T): HA 4.513 4.513 4.423 0.090 RESID 26 (T): H 7.595 7.595 7.827 -0.232 RESID 27 (G): H 8.388 8.388 8.319 0.069 RESID 28 (C): HA 4.951 4.951 5.162 -0.211 RESID 28 (C): H 8.131 8.131 8.093 0.038 RESID 29 (K): HA 4.583 4.583 4.828 -0.245 RESID 29 (K): H 8.302 8.302 8.595 -0.293 RESID 31 (E): HA 4.657 4.657 4.224 0.433 RESID 31 (E): H 8.299 8.299 7.646 0.653 RESID 32 (C): HA 4.831 4.831 4.336 0.495 RESID 32 (C): H 8.157 8.157 8.636 -0.479 RESID 33 (L): H 8.495 8.495 8.467 0.028 RESID 34 (K): H 8.445 8.445 8.102 0.343 RESID 35 (L): HA 3.627 3.627 4.231 -0.604 RESID 35 (L): H 8.229 8.229 8.664 -0.435 RESID 36 (G): H 9.039 9.039 8.190 0.849 RESID 37 (D): HA 4.620 4.620 4.217 0.403 RESID 37 (D): H 8.511 8.511 8.462 0.049 RESID 38 (N): HA 4.831 4.831 4.886 -0.055 RESID 38 (N): H 9.114 9.114 8.174 0.940 RESID 39 (D): HA 4.526 4.526 4.785 -0.259 RESID 39 (D): H 9.019 9.019 8.744 0.275 RESID 40 (Y): HA 4.336 4.336 4.195 0.141 RESID 40 (Y): H 8.036 8.036 7.951 0.085 RESID 41 (C): HA 4.213 4.213 4.333 -0.120 RESID 41 (C): H 8.164 8.164 8.489 -0.325 RESID 42 (L): HA 3.714 3.714 4.093 -0.379 RESID 42 (L): H 8.236 8.236 8.265 -0.029 RESID 43 (R): HA 3.864 3.864 4.283 -0.419 RESID 43 (R): H 8.018 8.018 6.963 1.055 RESID 44 (E): HA 3.869 3.869 4.029 -0.160 RESID 44 (E): H 8.325 8.325 7.769 0.556 RESID 45 (C): HA 4.338 4.338 4.072 0.266 RESID 45 (C): H 8.666 8.666 7.600 1.066 RESID 46 (K): H 7.959 7.959 7.877 0.082 RESID 47 (Q): HA 3.904 3.904 4.002 -0.098 RESID 47 (Q): H 8.230 8.230 7.605 0.625 RESID 48 (Q): HA 4.108 4.108 4.070 0.038 RESID 48 (Q): H 7.614 7.614 7.674 -0.060 RESID 49 (Y): HA 4.955 4.955 4.533 0.422 RESID 49 (Y): H 8.260 8.260 7.743 0.517 RESID 50 (G): H 7.705 7.705 7.968 -0.263 RESID 51 (K): HA 3.883 3.883 4.321 -0.438 RESID 51 (K): H 8.621 8.621 7.806 0.815 RESID 52 (S): HA 4.510 4.510 4.216 0.294 RESID 52 (S): H 8.436 8.436 8.349 0.087 RESID 53 (S): HA 4.637 4.637 4.822 -0.185 RESID 53 (S): H 7.884 7.884 7.610 0.274 RESID 54 (G): H 7.890 7.890 8.192 -0.302 RESID 55 (G): H 7.893 7.893 7.924 -0.031 RESID 56 (Y): HA 4.818 4.818 4.918 -0.100 RESID 56 (Y): H 8.939 8.939 7.885 1.054 RESID 57 (C): HA 5.202 5.202 4.717 0.485 RESID 57 (C): H 9.281 9.281 9.178 0.103 RESID 58 (Y): HA 4.930 4.930 4.308 0.622 RESID 58 (Y): H 9.406 9.406 8.207 1.199 RESID 59 (A): HA 3.434 3.434 4.050 -0.616 RESID 59 (A): H 8.977 8.977 8.434 0.543 RESID 60 (F): HA 4.109 4.109 4.202 -0.093 RESID 61 (A): HA 5.460 5.460 4.468 0.992 RESID 61 (A): H 8.089 8.089 7.813 0.276 RESID 62 (C): HA 5.270 5.270 4.366 0.904 RESID 62 (C): H 8.706 8.706 8.742 -0.036 RESID 63 (W): HA 4.623 4.623 4.336 0.287 RESID 63 (W): H 9.739 9.739 8.012 1.727 RESID 64 (C): HA 5.608 5.608 4.527 1.081 RESID 64 (C): H 8.649 8.649 8.173 0.476 RESID 65 (T): HA 4.591 4.591 4.429 0.162 RESID 65 (T): H 7.937 7.937 8.259 -0.322 RESID 66 (H): HA 4.010 4.010 4.139 -0.129 RESID 66 (H): H 8.755 8.755 8.714 0.041 RESID 67 (L): HA 4.176 4.176 4.179 -0.003 RESID 67 (L): H 8.492 8.492 7.594 0.898 RESID 68 (Y): HA 4.548 4.548 4.108 0.440 RESID 68 (Y): H 7.880 7.880 8.164 -0.284 RESID 69 (E): HA 3.766 3.766 4.267 -0.501 RESID 69 (E): H 8.787 8.787 8.281 0.506 RESID 70 (Q): HA 4.256 4.256 4.399 -0.143 RESID 70 (Q): H 7.925 7.925 8.217 -0.292 RESID 71 (A): HA 4.045 4.045 4.658 -0.613 RESID 71 (A): H 7.490 7.490 7.701 -0.211 RESID 72 (V): HA 4.148 4.148 3.942 0.206 RESID 72 (V): H 8.532 8.532 8.400 0.132 RESID 73 (V): HA 4.616 4.616 4.440 0.176 RESID 73 (V): H 8.092 8.092 7.999 0.093 RESID 74 (W): HA 4.097 4.097 4.955 -0.858 RESID 74 (W): H 8.500 8.500 8.427 0.073 RESID 76 (L): HA 1.829 1.829 4.235 -2.406 RESID 77 (P): HA 4.199 4.199 4.459 -0.260 RESID 78 (N): HA 4.635 4.635 4.395 0.240 RESID 78 (N): H 8.235 8.235 8.499 -0.264 RESID 79 (K): HA 4.592 4.592 4.532 0.060 RESID 79 (K): H 7.039 7.039 7.562 -0.523 RESID 80 (T): HA 4.427 4.427 4.206 0.221 RESID 80 (T): H 8.483 8.483 7.798 0.685 RESID 81 (C): HA 4.635 4.635 4.283 0.352 RESID 81 (C): H 8.835 8.835 8.608 0.227 N HA C CA CB H RESID 12 (S): ----- 0.031 ----- ----- ----- -0.109 RESID 13 (I): ----- -0.065 ----- ----- ----- -0.486 RESID 14 (E): ----- -0.115 ----- ----- ----- 0.595 RESID 15 (G): ----- ----- ----- ----- ----- -0.279 RESID 16 (R): ----- 0.172 ----- ----- ----- -0.062 RESID 17 (K): ----- -0.126 ----- ----- ----- 0.714 RESID 18 (E): ----- 0.623 ----- ----- ----- -0.925 RESID 19 (G): ----- ----- ----- ----- ----- -0.431 RESID 20 (Y): ----- 0.069 ----- ----- ----- 0.717 RESID 21 (L): ----- -0.140 ----- ----- ----- -1.228 RESID 22 (V): ----- 1.229 ----- ----- ----- -0.610 RESID 23 (S): ----- 0.266 ----- ----- ----- -0.258 RESID 24 (K): ----- -0.278 ----- ----- ----- 0.627 RESID 25 (S): ----- 0.265 ----- ----- ----- -0.052 RESID 26 (T): ----- 0.090 ----- ----- ----- -0.232 RESID 27 (G): ----- ----- ----- ----- ----- 0.069 RESID 28 (C): ----- -0.211 ----- ----- ----- 0.038 RESID 29 (K): ----- -0.245 ----- ----- ----- -0.293 RESID 31 (E): ----- 0.433 ----- ----- ----- 0.653 RESID 32 (C): ----- 0.495 ----- ----- ----- -0.479 RESID 33 (L): ----- ----- ----- ----- ----- 0.028 RESID 34 (K): ----- ----- ----- ----- ----- 0.343 RESID 35 (L): ----- -0.604 ----- ----- ----- -0.435 RESID 36 (G): ----- ----- ----- ----- ----- 0.849 RESID 37 (D): ----- 0.403 ----- ----- ----- 0.049 RESID 38 (N): ----- -0.055 ----- ----- ----- 0.940 RESID 39 (D): ----- -0.259 ----- ----- ----- 0.275 RESID 40 (Y): ----- 0.141 ----- ----- ----- 0.085 RESID 41 (C): ----- -0.120 ----- ----- ----- -0.325 RESID 42 (L): ----- -0.379 ----- ----- ----- -0.029 RESID 43 (R): ----- -0.419 ----- ----- ----- 1.055 RESID 44 (E): ----- -0.160 ----- ----- ----- 0.556 RESID 45 (C): ----- 0.266 ----- ----- ----- 1.066 RESID 46 (K): ----- ----- ----- ----- ----- 0.082 RESID 47 (Q): ----- -0.098 ----- ----- ----- 0.625 RESID 48 (Q): ----- 0.038 ----- ----- ----- -0.060 RESID 49 (Y): ----- 0.422 ----- ----- ----- 0.517 RESID 50 (G): ----- ----- ----- ----- ----- -0.263 RESID 51 (K): ----- -0.438 ----- ----- ----- 0.815 RESID 52 (S): ----- 0.294 ----- ----- ----- 0.087 RESID 53 (S): ----- -0.185 ----- ----- ----- 0.274 RESID 54 (G): ----- ----- ----- ----- ----- -0.302 RESID 55 (G): ----- ----- ----- ----- ----- -0.031 RESID 56 (Y): ----- -0.100 ----- ----- ----- 1.054 RESID 57 (C): ----- 0.485 ----- ----- ----- 0.103 RESID 58 (Y): ----- 0.622 ----- ----- ----- 1.199 RESID 59 (A): ----- -0.616 ----- ----- ----- 0.543 RESID 60 (F): ----- -0.093 ----- ----- ----- ----- RESID 61 (A): ----- 0.992 ----- ----- ----- 0.276 RESID 62 (C): ----- 0.904 ----- ----- ----- -0.036 RESID 63 (W): ----- 0.287 ----- ----- ----- 1.727 RESID 64 (C): ----- 1.081 ----- ----- ----- 0.476 RESID 65 (T): ----- 0.162 ----- ----- ----- -0.322 RESID 66 (H): ----- -0.129 ----- ----- ----- 0.041 RESID 67 (L): ----- -0.003 ----- ----- ----- 0.898 RESID 68 (Y): ----- 0.440 ----- ----- ----- -0.284 RESID 69 (E): ----- -0.501 ----- ----- ----- 0.506 RESID 70 (Q): ----- -0.143 ----- ----- ----- -0.292 RESID 71 (A): ----- -0.613 ----- ----- ----- -0.211 RESID 72 (V): ----- 0.206 ----- ----- ----- 0.132 RESID 73 (V): ----- 0.176 ----- ----- ----- 0.093 RESID 74 (W): ----- -0.858 ----- ----- ----- 0.073 RESID 76 (L): ----- -2.406 ----- ----- ----- ----- RESID 77 (P): ----- -0.260 ----- ----- ----- ----- RESID 78 (N): ----- 0.240 ----- ----- ----- -0.264 RESID 79 (K): ----- 0.060 ----- ----- ----- -0.523 RESID 80 (T): ----- 0.221 ----- ----- ----- 0.685 RESID 81 (C): ----- 0.352 ----- ----- ----- 0.227 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.583 ppm Count: 72 Average Difference: -0.028 +/- 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: 0.562 ppm Count: 65 Average Difference: -0.158 +/- 0.544 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.508 0.172 RESID 12 (S): H 8.268 8.268 8.235 0.033 RESID 13 (I): HA 4.222 4.222 4.196 0.026 RESID 13 (I): H 8.220 8.220 7.743 0.477 RESID 14 (E): HA 4.352 4.352 4.520 -0.168 RESID 14 (E): H 8.365 8.365 8.822 -0.457 RESID 15 (G): H 8.300 8.300 8.267 0.033 RESID 16 (R): HA 4.556 4.556 4.446 0.110 RESID 16 (R): H 8.200 8.200 8.339 -0.139 RESID 17 (K): HA 4.337 4.337 4.084 0.253 RESID 17 (K): H 8.446 8.446 7.829 0.617 RESID 18 (E): HA 4.644 4.644 4.187 0.457 RESID 18 (E): H 7.534 7.534 8.463 -0.929 RESID 19 (G): H 7.245 7.245 7.092 0.153 RESID 20 (Y): HA 4.926 4.926 4.302 0.624 RESID 20 (Y): H 9.101 9.101 8.489 0.612 RESID 21 (L): HA 4.621 4.621 4.499 0.122 RESID 21 (L): H 7.703 7.703 8.746 -1.043 RESID 22 (V): HA 5.228 5.228 4.043 1.185 RESID 22 (V): H 7.049 7.049 7.668 -0.619 RESID 23 (S): HA 4.870 4.870 4.559 0.311 RESID 23 (S): H 8.356 8.356 8.242 0.114 RESID 24 (K): HA 4.083 4.083 4.396 -0.313 RESID 24 (K): H 9.212 9.212 8.890 0.322 RESID 25 (S): HA 4.440 4.440 4.404 0.036 RESID 25 (S): H 8.024 8.024 7.860 0.164 RESID 26 (T): HA 4.513 4.513 4.466 0.047 RESID 26 (T): H 7.595 7.595 8.007 -0.412 RESID 27 (G): H 8.388 8.388 8.345 0.043 RESID 28 (C): HA 4.951 4.951 4.571 0.380 RESID 28 (C): H 8.131 8.131 8.132 -0.001 RESID 29 (K): HA 4.583 4.583 4.415 0.168 RESID 29 (K): H 8.302 8.302 7.947 0.355 RESID 31 (E): HA 4.657 4.657 4.380 0.277 RESID 31 (E): H 8.299 8.299 7.807 0.492 RESID 32 (C): HA 4.831 4.831 4.840 -0.009 RESID 32 (C): H 8.157 8.157 8.656 -0.499 RESID 33 (L): H 8.495 8.495 8.339 0.156 RESID 34 (K): H 8.445 8.445 7.801 0.644 RESID 35 (L): HA 3.627 3.627 4.459 -0.832 RESID 35 (L): H 8.229 8.229 8.253 -0.024 RESID 36 (G): H 9.039 9.039 7.740 1.299 RESID 37 (D): HA 4.620 4.620 4.584 0.036 RESID 37 (D): H 8.511 8.511 8.428 0.083 RESID 38 (N): HA 4.831 4.831 4.934 -0.103 RESID 38 (N): H 9.114 9.114 8.383 0.732 RESID 39 (D): HA 4.526 4.526 4.667 -0.141 RESID 39 (D): H 9.019 9.019 8.554 0.465 RESID 40 (Y): HA 4.336 4.336 4.079 0.257 RESID 40 (Y): H 8.036 8.036 8.212 -0.176 RESID 41 (C): HA 4.213 4.213 4.301 -0.088 RESID 41 (C): H 8.164 8.164 8.796 -0.632 RESID 42 (L): HA 3.714 3.714 4.127 -0.413 RESID 42 (L): H 8.236 8.236 7.998 0.238 RESID 43 (R): HA 3.864 3.864 4.330 -0.466 RESID 43 (R): H 8.018 8.018 7.989 0.029 RESID 44 (E): HA 3.869 3.869 4.317 -0.448 RESID 44 (E): H 8.325 8.325 8.220 0.105 RESID 45 (C): HA 4.338 4.338 4.310 0.028 RESID 45 (C): H 8.666 8.666 7.494 1.172 RESID 46 (K): H 7.959 7.959 7.892 0.067 RESID 47 (Q): HA 3.904 3.904 4.408 -0.504 RESID 47 (Q): H 8.230 8.230 7.777 0.453 RESID 48 (Q): HA 4.108 4.108 4.027 0.081 RESID 48 (Q): H 7.614 7.614 8.223 -0.609 RESID 49 (Y): HA 4.955 4.955 4.508 0.447 RESID 49 (Y): H 8.260 8.260 8.467 -0.207 RESID 50 (G): H 7.705 7.705 7.802 -0.097 RESID 51 (K): HA 3.883 3.883 3.975 -0.092 RESID 51 (K): H 8.621 8.621 8.906 -0.285 RESID 52 (S): HA 4.510 4.510 4.472 0.038 RESID 52 (S): H 8.436 8.436 8.194 0.242 RESID 53 (S): HA 4.637 4.637 4.557 0.080 RESID 53 (S): H 7.884 7.884 7.425 0.459 RESID 54 (G): H 7.890 7.890 7.912 -0.022 RESID 55 (G): H 7.893 7.893 7.824 0.069 RESID 56 (Y): HA 4.818 4.818 4.840 -0.022 RESID 56 (Y): H 8.939 8.939 7.883 1.056 RESID 57 (C): HA 5.202 5.202 4.686 0.516 RESID 57 (C): H 9.281 9.281 8.952 0.329 RESID 58 (Y): HA 4.930 4.930 4.250 0.680 RESID 58 (Y): H 9.406 9.406 8.043 1.363 RESID 59 (A): HA 3.434 3.434 3.949 -0.515 RESID 59 (A): H 8.977 8.977 8.337 0.640 RESID 60 (F): HA 4.109 4.109 4.299 -0.190 RESID 61 (A): HA 5.460 5.460 4.474 0.986 RESID 61 (A): H 8.089 8.089 7.670 0.419 RESID 62 (C): HA 5.270 5.270 4.272 0.998 RESID 62 (C): H 8.706 8.706 8.277 0.429 RESID 63 (W): HA 4.623 4.623 4.477 0.146 RESID 63 (W): H 9.739 9.739 8.289 1.450 RESID 64 (C): HA 5.608 5.608 4.485 1.123 RESID 64 (C): H 8.649 8.649 7.778 0.871 RESID 65 (T): HA 4.591 4.591 4.382 0.209 RESID 65 (T): H 7.937 7.937 8.137 -0.200 RESID 66 (H): HA 4.010 4.010 4.221 -0.211 RESID 66 (H): H 8.755 8.755 8.725 0.030 RESID 67 (L): HA 4.176 4.176 4.450 -0.274 RESID 67 (L): H 8.492 8.492 7.730 0.762 RESID 68 (Y): HA 4.548 4.548 4.499 0.049 RESID 68 (Y): H 7.880 7.880 8.673 -0.793 RESID 69 (E): HA 3.766 3.766 4.107 -0.341 RESID 69 (E): H 8.787 8.787 8.913 -0.126 RESID 70 (Q): HA 4.256 4.256 4.140 0.116 RESID 70 (Q): H 7.925 7.925 8.316 -0.391 RESID 71 (A): HA 4.045 4.045 4.283 -0.238 RESID 71 (A): H 7.490 7.490 7.768 -0.278 RESID 72 (V): HA 4.148 4.148 3.881 0.267 RESID 72 (V): H 8.532 8.532 7.931 0.601 RESID 73 (V): HA 4.616 4.616 4.557 0.059 RESID 73 (V): H 8.092 8.092 7.830 0.262 RESID 74 (W): HA 4.097 4.097 4.913 -0.816 RESID 74 (W): H 8.500 8.500 8.450 0.050 RESID 76 (L): HA 1.829 1.829 4.790 -2.961 RESID 77 (P): HA 4.199 4.199 4.095 0.104 RESID 78 (N): HA 4.635 4.635 4.714 -0.079 RESID 78 (N): H 8.235 8.235 7.935 0.300 RESID 79 (K): HA 4.592 4.592 4.387 0.205 RESID 79 (K): H 7.039 7.039 8.003 -0.964 RESID 80 (T): HA 4.427 4.427 3.906 0.521 RESID 80 (T): H 8.483 8.483 7.654 0.829 RESID 81 (C): HA 4.635 4.635 3.765 0.870 RESID 81 (C): H 8.835 8.835 8.502 0.333 N HA C CA CB H RESID 12 (S): ----- 0.172 ----- ----- ----- 0.033 RESID 13 (I): ----- 0.026 ----- ----- ----- 0.477 RESID 14 (E): ----- -0.168 ----- ----- ----- -0.457 RESID 15 (G): ----- ----- ----- ----- ----- 0.033 RESID 16 (R): ----- 0.110 ----- ----- ----- -0.139 RESID 17 (K): ----- 0.253 ----- ----- ----- 0.617 RESID 18 (E): ----- 0.457 ----- ----- ----- -0.929 RESID 19 (G): ----- ----- ----- ----- ----- 0.153 RESID 20 (Y): ----- 0.624 ----- ----- ----- 0.612 RESID 21 (L): ----- 0.122 ----- ----- ----- -1.043 RESID 22 (V): ----- 1.185 ----- ----- ----- -0.619 RESID 23 (S): ----- 0.311 ----- ----- ----- 0.114 RESID 24 (K): ----- -0.313 ----- ----- ----- 0.322 RESID 25 (S): ----- 0.036 ----- ----- ----- 0.164 RESID 26 (T): ----- 0.047 ----- ----- ----- -0.412 RESID 27 (G): ----- ----- ----- ----- ----- 0.043 RESID 28 (C): ----- 0.380 ----- ----- ----- -0.001 RESID 29 (K): ----- 0.168 ----- ----- ----- 0.355 RESID 31 (E): ----- 0.277 ----- ----- ----- 0.492 RESID 32 (C): ----- -0.009 ----- ----- ----- -0.499 RESID 33 (L): ----- ----- ----- ----- ----- 0.156 RESID 34 (K): ----- ----- ----- ----- ----- 0.644 RESID 35 (L): ----- -0.832 ----- ----- ----- -0.024 RESID 36 (G): ----- ----- ----- ----- ----- 1.299 RESID 37 (D): ----- 0.036 ----- ----- ----- 0.083 RESID 38 (N): ----- -0.103 ----- ----- ----- 0.732 RESID 39 (D): ----- -0.141 ----- ----- ----- 0.465 RESID 40 (Y): ----- 0.257 ----- ----- ----- -0.176 RESID 41 (C): ----- -0.088 ----- ----- ----- -0.632 RESID 42 (L): ----- -0.413 ----- ----- ----- 0.238 RESID 43 (R): ----- -0.466 ----- ----- ----- 0.029 RESID 44 (E): ----- -0.448 ----- ----- ----- 0.105 RESID 45 (C): ----- 0.028 ----- ----- ----- 1.172 RESID 46 (K): ----- ----- ----- ----- ----- 0.067 RESID 47 (Q): ----- -0.504 ----- ----- ----- 0.453 RESID 48 (Q): ----- 0.081 ----- ----- ----- -0.609 RESID 49 (Y): ----- 0.447 ----- ----- ----- -0.207 RESID 50 (G): ----- ----- ----- ----- ----- -0.097 RESID 51 (K): ----- -0.092 ----- ----- ----- -0.285 RESID 52 (S): ----- 0.038 ----- ----- ----- 0.242 RESID 53 (S): ----- 0.080 ----- ----- ----- 0.459 RESID 54 (G): ----- ----- ----- ----- ----- -0.022 RESID 55 (G): ----- ----- ----- ----- ----- 0.069 RESID 56 (Y): ----- -0.022 ----- ----- ----- 1.056 RESID 57 (C): ----- 0.516 ----- ----- ----- 0.329 RESID 58 (Y): ----- 0.680 ----- ----- ----- 1.363 RESID 59 (A): ----- -0.515 ----- ----- ----- 0.640 RESID 60 (F): ----- -0.190 ----- ----- ----- ----- RESID 61 (A): ----- 0.986 ----- ----- ----- 0.419 RESID 62 (C): ----- 0.998 ----- ----- ----- 0.429 RESID 63 (W): ----- 0.146 ----- ----- ----- 1.450 RESID 64 (C): ----- 1.123 ----- ----- ----- 0.871 RESID 65 (T): ----- 0.209 ----- ----- ----- -0.200 RESID 66 (H): ----- -0.211 ----- ----- ----- 0.030 RESID 67 (L): ----- -0.274 ----- ----- ----- 0.762 RESID 68 (Y): ----- 0.049 ----- ----- ----- -0.793 RESID 69 (E): ----- -0.341 ----- ----- ----- -0.126 RESID 70 (Q): ----- 0.116 ----- ----- ----- -0.391 RESID 71 (A): ----- -0.238 ----- ----- ----- -0.278 RESID 72 (V): ----- 0.267 ----- ----- ----- 0.601 RESID 73 (V): ----- 0.059 ----- ----- ----- 0.262 RESID 74 (W): ----- -0.816 ----- ----- ----- 0.050 RESID 76 (L): ----- -2.961 ----- ----- ----- ----- RESID 77 (P): ----- 0.104 ----- ----- ----- ----- RESID 78 (N): ----- -0.079 ----- ----- ----- 0.300 RESID 79 (K): ----- 0.205 ----- ----- ----- -0.964 RESID 80 (T): ----- 0.521 ----- ----- ----- 0.829 RESID 81 (C): ----- 0.870 ----- ----- ----- 0.333 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.609 ppm Count: 72 Average Difference: 0.012 +/- 0.613 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: 0.564 ppm Count: 65 Average Difference: -0.161 +/- 0.545 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.773 -0.093 RESID 12 (S): H 8.268 8.268 8.313 -0.045 RESID 13 (I): HA 4.222 4.222 4.406 -0.184 RESID 13 (I): H 8.220 8.220 8.082 0.138 RESID 14 (E): HA 4.352 4.352 4.572 -0.220 RESID 14 (E): H 8.365 8.365 8.445 -0.080 RESID 15 (G): H 8.300 8.300 8.219 0.081 RESID 16 (R): HA 4.556 4.556 4.385 0.171 RESID 16 (R): H 8.200 8.200 8.454 -0.254 RESID 17 (K): HA 4.337 4.337 4.379 -0.042 RESID 17 (K): H 8.446 8.446 7.511 0.935 RESID 18 (E): HA 4.644 4.644 3.795 0.849 RESID 18 (E): H 7.534 7.534 8.608 -1.074 RESID 19 (G): H 7.245 7.245 7.098 0.147 RESID 20 (Y): HA 4.926 4.926 4.911 0.015 RESID 20 (Y): H 9.101 9.101 8.186 0.915 RESID 21 (L): HA 4.621 4.621 4.299 0.322 RESID 21 (L): H 7.703 7.703 8.740 -1.037 RESID 22 (V): HA 5.228 5.228 3.967 1.261 RESID 22 (V): H 7.049 7.049 7.663 -0.614 RESID 23 (S): HA 4.870 4.870 4.948 -0.078 RESID 23 (S): H 8.356 8.356 8.758 -0.402 RESID 24 (K): HA 4.083 4.083 4.367 -0.284 RESID 24 (K): H 9.212 9.212 8.710 0.502 RESID 25 (S): HA 4.440 4.440 4.229 0.211 RESID 25 (S): H 8.024 8.024 8.456 -0.432 RESID 26 (T): HA 4.513 4.513 4.372 0.141 RESID 26 (T): H 7.595 7.595 8.131 -0.536 RESID 27 (G): H 8.388 8.388 8.222 0.166 RESID 28 (C): HA 4.951 4.951 4.675 0.276 RESID 28 (C): H 8.131 8.131 7.963 0.168 RESID 29 (K): HA 4.583 4.583 4.532 0.051 RESID 29 (K): H 8.302 8.302 8.307 -0.005 RESID 31 (E): HA 4.657 4.657 4.134 0.523 RESID 31 (E): H 8.299 8.299 8.381 -0.082 RESID 32 (C): HA 4.831 4.831 4.517 0.314 RESID 32 (C): H 8.157 8.157 8.830 -0.673 RESID 33 (L): H 8.495 8.495 8.235 0.260 RESID 34 (K): H 8.445 8.445 7.287 1.158 RESID 35 (L): HA 3.627 3.627 4.586 -0.959 RESID 35 (L): H 8.229 8.229 8.491 -0.262 RESID 36 (G): H 9.039 9.039 8.299 0.740 RESID 37 (D): HA 4.620 4.620 4.795 -0.175 RESID 37 (D): H 8.511 8.511 8.272 0.239 RESID 38 (N): HA 4.831 4.831 4.944 -0.113 RESID 38 (N): H 9.114 9.114 8.002 1.112 RESID 39 (D): HA 4.526 4.526 4.767 -0.241 RESID 39 (D): H 9.019 9.019 8.778 0.241 RESID 40 (Y): HA 4.336 4.336 4.195 0.141 RESID 40 (Y): H 8.036 8.036 8.095 -0.059 RESID 41 (C): HA 4.213 4.213 4.278 -0.065 RESID 41 (C): H 8.164 8.164 8.369 -0.205 RESID 42 (L): HA 3.714 3.714 4.428 -0.714 RESID 42 (L): H 8.236 8.236 7.889 0.347 RESID 43 (R): HA 3.864 3.864 4.408 -0.544 RESID 43 (R): H 8.018 8.018 7.148 0.870 RESID 44 (E): HA 3.869 3.869 3.980 -0.111 RESID 44 (E): H 8.325 8.325 7.864 0.461 RESID 45 (C): HA 4.338 4.338 4.315 0.023 RESID 45 (C): H 8.666 8.666 8.183 0.483 RESID 46 (K): H 7.959 7.959 7.695 0.264 RESID 47 (Q): HA 3.904 3.904 4.317 -0.413 RESID 47 (Q): H 8.230 8.230 8.245 -0.015 RESID 48 (Q): HA 4.108 4.108 4.385 -0.277 RESID 48 (Q): H 7.614 7.614 8.454 -0.840 RESID 49 (Y): HA 4.955 4.955 4.320 0.635 RESID 49 (Y): H 8.260 8.260 8.391 -0.131 RESID 50 (G): H 7.705 7.705 7.917 -0.212 RESID 51 (K): HA 3.883 3.883 4.311 -0.428 RESID 51 (K): H 8.621 8.621 7.744 0.877 RESID 52 (S): HA 4.510 4.510 4.579 -0.069 RESID 52 (S): H 8.436 8.436 8.539 -0.103 RESID 53 (S): HA 4.637 4.637 4.468 0.169 RESID 53 (S): H 7.884 7.884 7.562 0.322 RESID 54 (G): H 7.890 7.890 8.641 -0.751 RESID 55 (G): H 7.893 7.893 7.720 0.173 RESID 56 (Y): HA 4.818 4.818 4.807 0.011 RESID 56 (Y): H 8.939 8.939 7.754 1.185 RESID 57 (C): HA 5.202 5.202 4.777 0.425 RESID 57 (C): H 9.281 9.281 8.745 0.536 RESID 58 (Y): HA 4.930 4.930 4.523 0.407 RESID 58 (Y): H 9.406 9.406 8.719 0.687 RESID 59 (A): HA 3.434 3.434 3.757 -0.323 RESID 59 (A): H 8.977 8.977 8.464 0.513 RESID 60 (F): HA 4.109 4.109 4.675 -0.566 RESID 61 (A): HA 5.460 5.460 4.480 0.980 RESID 61 (A): H 8.089 8.089 7.746 0.343 RESID 62 (C): HA 5.270 5.270 4.444 0.826 RESID 62 (C): H 8.706 8.706 8.727 -0.021 RESID 63 (W): HA 4.623 4.623 4.486 0.137 RESID 63 (W): H 9.739 9.739 8.057 1.682 RESID 64 (C): HA 5.608 5.608 4.120 1.488 RESID 64 (C): H 8.649 8.649 7.790 0.859 RESID 65 (T): HA 4.591 4.591 4.057 0.534 RESID 65 (T): H 7.937 7.937 8.131 -0.194 RESID 66 (H): HA 4.010 4.010 4.182 -0.172 RESID 66 (H): H 8.755 8.755 8.471 0.284 RESID 67 (L): HA 4.176 4.176 4.543 -0.367 RESID 67 (L): H 8.492 8.492 7.578 0.914 RESID 68 (Y): HA 4.548 4.548 4.753 -0.205 RESID 68 (Y): H 7.880 7.880 8.140 -0.260 RESID 69 (E): HA 3.766 3.766 4.137 -0.371 RESID 69 (E): H 8.787 8.787 8.905 -0.117 RESID 70 (Q): HA 4.256 4.256 4.136 0.120 RESID 70 (Q): H 7.925 7.925 8.341 -0.416 RESID 71 (A): HA 4.045 4.045 4.577 -0.532 RESID 71 (A): H 7.490 7.490 7.513 -0.023 RESID 72 (V): HA 4.148 4.148 3.972 0.176 RESID 72 (V): H 8.532 8.532 8.385 0.147 RESID 73 (V): HA 4.616 4.616 4.382 0.234 RESID 73 (V): H 8.092 8.092 8.111 -0.019 RESID 74 (W): HA 4.097 4.097 5.011 -0.914 RESID 74 (W): H 8.500 8.500 8.486 0.014 RESID 76 (L): HA 1.829 1.829 3.926 -2.097 RESID 77 (P): HA 4.199 4.199 4.318 -0.119 RESID 78 (N): HA 4.635 4.635 4.277 0.358 RESID 78 (N): H 8.235 8.235 8.706 -0.471 RESID 79 (K): HA 4.592 4.592 4.369 0.223 RESID 79 (K): H 7.039 7.039 7.725 -0.686 RESID 80 (T): HA 4.427 4.427 4.450 -0.023 RESID 80 (T): H 8.483 8.483 8.012 0.471 RESID 81 (C): HA 4.635 4.635 4.855 -0.220 RESID 81 (C): H 8.835 8.835 8.689 0.146 N HA C CA CB H RESID 12 (S): ----- -0.093 ----- ----- ----- -0.045 RESID 13 (I): ----- -0.184 ----- ----- ----- 0.138 RESID 14 (E): ----- -0.220 ----- ----- ----- -0.080 RESID 15 (G): ----- ----- ----- ----- ----- 0.081 RESID 16 (R): ----- 0.171 ----- ----- ----- -0.254 RESID 17 (K): ----- -0.042 ----- ----- ----- 0.935 RESID 18 (E): ----- 0.849 ----- ----- ----- -1.074 RESID 19 (G): ----- ----- ----- ----- ----- 0.147 RESID 20 (Y): ----- 0.015 ----- ----- ----- 0.915 RESID 21 (L): ----- 0.322 ----- ----- ----- -1.037 RESID 22 (V): ----- 1.261 ----- ----- ----- -0.614 RESID 23 (S): ----- -0.078 ----- ----- ----- -0.402 RESID 24 (K): ----- -0.284 ----- ----- ----- 0.502 RESID 25 (S): ----- 0.211 ----- ----- ----- -0.432 RESID 26 (T): ----- 0.141 ----- ----- ----- -0.536 RESID 27 (G): ----- ----- ----- ----- ----- 0.166 RESID 28 (C): ----- 0.276 ----- ----- ----- 0.168 RESID 29 (K): ----- 0.051 ----- ----- ----- -0.005 RESID 31 (E): ----- 0.523 ----- ----- ----- -0.082 RESID 32 (C): ----- 0.314 ----- ----- ----- -0.673 RESID 33 (L): ----- ----- ----- ----- ----- 0.260 RESID 34 (K): ----- ----- ----- ----- ----- 1.158 RESID 35 (L): ----- -0.959 ----- ----- ----- -0.262 RESID 36 (G): ----- ----- ----- ----- ----- 0.740 RESID 37 (D): ----- -0.175 ----- ----- ----- 0.239 RESID 38 (N): ----- -0.113 ----- ----- ----- 1.112 RESID 39 (D): ----- -0.241 ----- ----- ----- 0.241 RESID 40 (Y): ----- 0.141 ----- ----- ----- -0.059 RESID 41 (C): ----- -0.065 ----- ----- ----- -0.205 RESID 42 (L): ----- -0.714 ----- ----- ----- 0.347 RESID 43 (R): ----- -0.544 ----- ----- ----- 0.870 RESID 44 (E): ----- -0.111 ----- ----- ----- 0.461 RESID 45 (C): ----- 0.023 ----- ----- ----- 0.483 RESID 46 (K): ----- ----- ----- ----- ----- 0.264 RESID 47 (Q): ----- -0.413 ----- ----- ----- -0.015 RESID 48 (Q): ----- -0.277 ----- ----- ----- -0.840 RESID 49 (Y): ----- 0.635 ----- ----- ----- -0.131 RESID 50 (G): ----- ----- ----- ----- ----- -0.212 RESID 51 (K): ----- -0.428 ----- ----- ----- 0.877 RESID 52 (S): ----- -0.069 ----- ----- ----- -0.103 RESID 53 (S): ----- 0.169 ----- ----- ----- 0.322 RESID 54 (G): ----- ----- ----- ----- ----- -0.751 RESID 55 (G): ----- ----- ----- ----- ----- 0.173 RESID 56 (Y): ----- 0.011 ----- ----- ----- 1.185 RESID 57 (C): ----- 0.425 ----- ----- ----- 0.536 RESID 58 (Y): ----- 0.407 ----- ----- ----- 0.687 RESID 59 (A): ----- -0.323 ----- ----- ----- 0.513 RESID 60 (F): ----- -0.566 ----- ----- ----- ----- RESID 61 (A): ----- 0.980 ----- ----- ----- 0.343 RESID 62 (C): ----- 0.826 ----- ----- ----- -0.021 RESID 63 (W): ----- 0.137 ----- ----- ----- 1.682 RESID 64 (C): ----- 1.488 ----- ----- ----- 0.859 RESID 65 (T): ----- 0.534 ----- ----- ----- -0.194 RESID 66 (H): ----- -0.172 ----- ----- ----- 0.284 RESID 67 (L): ----- -0.367 ----- ----- ----- 0.914 RESID 68 (Y): ----- -0.205 ----- ----- ----- -0.260 RESID 69 (E): ----- -0.371 ----- ----- ----- -0.117 RESID 70 (Q): ----- 0.120 ----- ----- ----- -0.416 RESID 71 (A): ----- -0.532 ----- ----- ----- -0.023 RESID 72 (V): ----- 0.176 ----- ----- ----- 0.147 RESID 73 (V): ----- 0.234 ----- ----- ----- -0.019 RESID 74 (W): ----- -0.914 ----- ----- ----- 0.014 RESID 76 (L): ----- -2.097 ----- ----- ----- ----- RESID 77 (P): ----- -0.119 ----- ----- ----- ----- RESID 78 (N): ----- 0.358 ----- ----- ----- -0.471 RESID 79 (K): ----- 0.223 ----- ----- ----- -0.686 RESID 80 (T): ----- -0.023 ----- ----- ----- 0.471 RESID 81 (C): ----- -0.220 ----- ----- ----- 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: 0.594 ppm Count: 72 Average Difference: -0.004 +/- 0.599 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: 0.571 ppm Count: 65 Average Difference: -0.129 +/- 0.560 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.493 0.187 RESID 12 (S): H 8.268 8.268 8.444 -0.176 RESID 13 (I): HA 4.222 4.222 4.084 0.138 RESID 13 (I): H 8.220 8.220 7.556 0.664 RESID 14 (E): HA 4.352 4.352 4.429 -0.077 RESID 14 (E): H 8.365 8.365 8.661 -0.295 RESID 15 (G): H 8.300 8.300 8.279 0.021 RESID 16 (R): HA 4.556 4.556 4.252 0.304 RESID 16 (R): H 8.200 8.200 8.404 -0.204 RESID 17 (K): HA 4.337 4.337 4.095 0.242 RESID 17 (K): H 8.446 8.446 7.696 0.750 RESID 18 (E): HA 4.644 4.644 3.991 0.653 RESID 18 (E): H 7.534 7.534 8.697 -1.163 RESID 19 (G): H 7.245 7.245 7.141 0.104 RESID 20 (Y): HA 4.926 4.926 4.761 0.165 RESID 20 (Y): H 9.101 9.101 8.402 0.699 RESID 21 (L): HA 4.621 4.621 4.633 -0.012 RESID 21 (L): H 7.703 7.703 8.796 -1.093 RESID 22 (V): HA 5.228 5.228 4.104 1.124 RESID 22 (V): H 7.049 7.049 7.692 -0.643 RESID 23 (S): HA 4.870 4.870 4.534 0.336 RESID 23 (S): H 8.356 8.356 8.553 -0.197 RESID 24 (K): HA 4.083 4.083 4.346 -0.263 RESID 24 (K): H 9.212 9.212 8.691 0.521 RESID 25 (S): HA 4.440 4.440 4.167 0.273 RESID 25 (S): H 8.024 8.024 8.036 -0.012 RESID 26 (T): HA 4.513 4.513 4.426 0.087 RESID 26 (T): H 7.595 7.595 7.943 -0.348 RESID 27 (G): H 8.388 8.388 8.386 0.002 RESID 28 (C): HA 4.951 4.951 4.836 0.115 RESID 28 (C): H 8.131 8.131 8.599 -0.468 RESID 29 (K): HA 4.583 4.583 4.878 -0.295 RESID 29 (K): H 8.302 8.302 7.960 0.342 RESID 31 (E): HA 4.657 4.657 4.364 0.293 RESID 31 (E): H 8.299 8.299 7.831 0.468 RESID 32 (C): HA 4.831 4.831 4.946 -0.115 RESID 32 (C): H 8.157 8.157 8.796 -0.639 RESID 33 (L): H 8.495 8.495 8.467 0.028 RESID 34 (K): H 8.445 8.445 7.985 0.460 RESID 35 (L): HA 3.627 3.627 4.346 -0.719 RESID 35 (L): H 8.229 8.229 8.110 0.119 RESID 36 (G): H 9.039 9.039 8.610 0.429 RESID 37 (D): HA 4.620 4.620 4.719 -0.099 RESID 37 (D): H 8.511 8.511 8.080 0.431 RESID 38 (N): HA 4.831 4.831 4.877 -0.046 RESID 38 (N): H 9.114 9.114 7.974 1.140 RESID 39 (D): HA 4.526 4.526 4.673 -0.147 RESID 39 (D): H 9.019 9.019 8.702 0.317 RESID 40 (Y): HA 4.336 4.336 4.096 0.240 RESID 40 (Y): H 8.036 8.036 8.014 0.022 RESID 41 (C): HA 4.213 4.213 4.075 0.138 RESID 41 (C): H 8.164 8.164 8.267 -0.103 RESID 42 (L): HA 3.714 3.714 3.994 -0.280 RESID 42 (L): H 8.236 8.236 7.744 0.492 RESID 43 (R): HA 3.864 3.864 3.916 -0.052 RESID 43 (R): H 8.018 8.018 8.537 -0.519 RESID 44 (E): HA 3.869 3.869 4.248 -0.379 RESID 44 (E): H 8.325 8.325 7.813 0.512 RESID 45 (C): HA 4.338 4.338 4.611 -0.273 RESID 45 (C): H 8.666 8.666 7.726 0.940 RESID 46 (K): H 7.959 7.959 7.715 0.244 RESID 47 (Q): HA 3.904 3.904 4.118 -0.214 RESID 47 (Q): H 8.230 8.230 7.861 0.369 RESID 48 (Q): HA 4.108 4.108 3.890 0.218 RESID 48 (Q): H 7.614 7.614 8.227 -0.613 RESID 49 (Y): HA 4.955 4.955 4.411 0.544 RESID 49 (Y): H 8.260 8.260 7.923 0.337 RESID 50 (G): H 7.705 7.705 7.826 -0.121 RESID 51 (K): HA 3.883 3.883 3.924 -0.041 RESID 51 (K): H 8.621 8.621 8.553 0.068 RESID 52 (S): HA 4.510 4.510 4.121 0.389 RESID 52 (S): H 8.436 8.436 8.461 -0.025 RESID 53 (S): HA 4.637 4.637 4.420 0.217 RESID 53 (S): H 7.884 7.884 7.624 0.260 RESID 54 (G): H 7.890 7.890 8.163 -0.273 RESID 55 (G): H 7.893 7.893 7.552 0.341 RESID 56 (Y): HA 4.818 4.818 4.894 -0.076 RESID 56 (Y): H 8.939 8.939 8.011 0.928 RESID 57 (C): HA 5.202 5.202 4.874 0.328 RESID 57 (C): H 9.281 9.281 9.084 0.197 RESID 58 (Y): HA 4.930 4.930 4.249 0.681 RESID 58 (Y): H 9.406 9.406 7.992 1.414 RESID 59 (A): HA 3.434 3.434 3.916 -0.482 RESID 59 (A): H 8.977 8.977 8.299 0.678 RESID 60 (F): HA 4.109 4.109 4.249 -0.140 RESID 61 (A): HA 5.460 5.460 4.608 0.852 RESID 61 (A): H 8.089 8.089 8.005 0.084 RESID 62 (C): HA 5.270 5.270 4.478 0.792 RESID 62 (C): H 8.706 8.706 8.688 0.018 RESID 63 (W): HA 4.623 4.623 4.447 0.176 RESID 63 (W): H 9.739 9.739 8.602 1.137 RESID 64 (C): HA 5.608 5.608 4.401 1.207 RESID 64 (C): H 8.649 8.649 8.215 0.434 RESID 65 (T): HA 4.591 4.591 4.329 0.262 RESID 65 (T): H 7.937 7.937 8.568 -0.631 RESID 66 (H): HA 4.010 4.010 4.264 -0.254 RESID 66 (H): H 8.755 8.755 8.521 0.234 RESID 67 (L): HA 4.176 4.176 4.252 -0.076 RESID 67 (L): H 8.492 8.492 7.714 0.778 RESID 68 (Y): HA 4.548 4.548 4.287 0.261 RESID 68 (Y): H 7.880 7.880 8.129 -0.249 RESID 69 (E): HA 3.766 3.766 4.252 -0.486 RESID 69 (E): H 8.787 8.787 8.070 0.717 RESID 70 (Q): HA 4.256 4.256 4.233 0.023 RESID 70 (Q): H 7.925 7.925 8.047 -0.122 RESID 71 (A): HA 4.045 4.045 4.322 -0.277 RESID 71 (A): H 7.490 7.490 7.809 -0.319 RESID 72 (V): HA 4.148 4.148 4.039 0.109 RESID 72 (V): H 8.532 8.532 8.247 0.285 RESID 73 (V): HA 4.616 4.616 4.438 0.178 RESID 73 (V): H 8.092 8.092 7.985 0.107 RESID 74 (W): HA 4.097 4.097 4.990 -0.893 RESID 74 (W): H 8.500 8.500 8.317 0.183 RESID 76 (L): HA 1.829 1.829 4.203 -2.374 RESID 77 (P): HA 4.199 4.199 4.460 -0.261 RESID 78 (N): HA 4.635 4.635 4.891 -0.256 RESID 78 (N): H 8.235 8.235 7.997 0.238 RESID 79 (K): HA 4.592 4.592 3.945 0.647 RESID 79 (K): H 7.039 7.039 7.486 -0.447 RESID 80 (T): HA 4.427 4.427 4.374 0.053 RESID 80 (T): H 8.483 8.483 7.463 1.020 RESID 81 (C): HA 4.635 4.635 4.694 -0.059 RESID 81 (C): H 8.835 8.835 8.701 0.134 N HA C CA CB H RESID 12 (S): ----- 0.187 ----- ----- ----- -0.176 RESID 13 (I): ----- 0.138 ----- ----- ----- 0.664 RESID 14 (E): ----- -0.077 ----- ----- ----- -0.295 RESID 15 (G): ----- ----- ----- ----- ----- 0.021 RESID 16 (R): ----- 0.304 ----- ----- ----- -0.204 RESID 17 (K): ----- 0.242 ----- ----- ----- 0.750 RESID 18 (E): ----- 0.653 ----- ----- ----- -1.163 RESID 19 (G): ----- ----- ----- ----- ----- 0.104 RESID 20 (Y): ----- 0.165 ----- ----- ----- 0.699 RESID 21 (L): ----- -0.012 ----- ----- ----- -1.093 RESID 22 (V): ----- 1.124 ----- ----- ----- -0.643 RESID 23 (S): ----- 0.336 ----- ----- ----- -0.197 RESID 24 (K): ----- -0.263 ----- ----- ----- 0.521 RESID 25 (S): ----- 0.273 ----- ----- ----- -0.012 RESID 26 (T): ----- 0.087 ----- ----- ----- -0.348 RESID 27 (G): ----- ----- ----- ----- ----- 0.002 RESID 28 (C): ----- 0.115 ----- ----- ----- -0.468 RESID 29 (K): ----- -0.295 ----- ----- ----- 0.342 RESID 31 (E): ----- 0.293 ----- ----- ----- 0.468 RESID 32 (C): ----- -0.115 ----- ----- ----- -0.639 RESID 33 (L): ----- ----- ----- ----- ----- 0.028 RESID 34 (K): ----- ----- ----- ----- ----- 0.460 RESID 35 (L): ----- -0.719 ----- ----- ----- 0.119 RESID 36 (G): ----- ----- ----- ----- ----- 0.429 RESID 37 (D): ----- -0.099 ----- ----- ----- 0.431 RESID 38 (N): ----- -0.046 ----- ----- ----- 1.140 RESID 39 (D): ----- -0.147 ----- ----- ----- 0.317 RESID 40 (Y): ----- 0.240 ----- ----- ----- 0.022 RESID 41 (C): ----- 0.138 ----- ----- ----- -0.103 RESID 42 (L): ----- -0.280 ----- ----- ----- 0.492 RESID 43 (R): ----- -0.052 ----- ----- ----- -0.519 RESID 44 (E): ----- -0.379 ----- ----- ----- 0.512 RESID 45 (C): ----- -0.273 ----- ----- ----- 0.940 RESID 46 (K): ----- ----- ----- ----- ----- 0.244 RESID 47 (Q): ----- -0.214 ----- ----- ----- 0.369 RESID 48 (Q): ----- 0.218 ----- ----- ----- -0.613 RESID 49 (Y): ----- 0.544 ----- ----- ----- 0.337 RESID 50 (G): ----- ----- ----- ----- ----- -0.121 RESID 51 (K): ----- -0.041 ----- ----- ----- 0.068 RESID 52 (S): ----- 0.389 ----- ----- ----- -0.025 RESID 53 (S): ----- 0.217 ----- ----- ----- 0.260 RESID 54 (G): ----- ----- ----- ----- ----- -0.273 RESID 55 (G): ----- ----- ----- ----- ----- 0.341 RESID 56 (Y): ----- -0.076 ----- ----- ----- 0.928 RESID 57 (C): ----- 0.328 ----- ----- ----- 0.197 RESID 58 (Y): ----- 0.681 ----- ----- ----- 1.414 RESID 59 (A): ----- -0.482 ----- ----- ----- 0.678 RESID 60 (F): ----- -0.140 ----- ----- ----- ----- RESID 61 (A): ----- 0.852 ----- ----- ----- 0.084 RESID 62 (C): ----- 0.792 ----- ----- ----- 0.018 RESID 63 (W): ----- 0.176 ----- ----- ----- 1.137 RESID 64 (C): ----- 1.207 ----- ----- ----- 0.434 RESID 65 (T): ----- 0.262 ----- ----- ----- -0.631 RESID 66 (H): ----- -0.254 ----- ----- ----- 0.234 RESID 67 (L): ----- -0.076 ----- ----- ----- 0.778 RESID 68 (Y): ----- 0.261 ----- ----- ----- -0.249 RESID 69 (E): ----- -0.486 ----- ----- ----- 0.717 RESID 70 (Q): ----- 0.023 ----- ----- ----- -0.122 RESID 71 (A): ----- -0.277 ----- ----- ----- -0.319 RESID 72 (V): ----- 0.109 ----- ----- ----- 0.285 RESID 73 (V): ----- 0.178 ----- ----- ----- 0.107 RESID 74 (W): ----- -0.893 ----- ----- ----- 0.183 RESID 76 (L): ----- -2.374 ----- ----- ----- ----- RESID 77 (P): ----- -0.261 ----- ----- ----- ----- RESID 78 (N): ----- -0.256 ----- ----- ----- 0.238 RESID 79 (K): ----- 0.647 ----- ----- ----- -0.447 RESID 80 (T): ----- 0.053 ----- ----- ----- 1.020 RESID 81 (C): ----- -0.059 ----- ----- ----- 0.134 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.564 ppm Count: 72 Average Difference: -0.041 +/- 0.567 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: 0.536 ppm Count: 65 Average Difference: -0.154 +/- 0.518 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.715 -0.035 RESID 12 (S): H 8.268 8.268 7.914 0.354 RESID 13 (I): HA 4.222 4.222 4.306 -0.084 RESID 13 (I): H 8.220 8.220 8.329 -0.109 RESID 14 (E): HA 4.352 4.352 4.224 0.128 RESID 14 (E): H 8.365 8.365 8.395 -0.030 RESID 15 (G): H 8.300 8.300 8.208 0.092 RESID 16 (R): HA 4.556 4.556 4.208 0.348 RESID 16 (R): H 8.200 8.200 8.485 -0.285 RESID 17 (K): HA 4.337 4.337 4.547 -0.210 RESID 17 (K): H 8.446 8.446 7.680 0.766 RESID 18 (E): HA 4.644 4.644 3.931 0.713 RESID 18 (E): H 7.534 7.534 8.502 -0.968 RESID 19 (G): H 7.245 7.245 7.225 0.020 RESID 20 (Y): HA 4.926 4.926 4.330 0.596 RESID 20 (Y): H 9.101 9.101 8.369 0.732 RESID 21 (L): HA 4.621 4.621 4.430 0.191 RESID 21 (L): H 7.703 7.703 8.791 -1.088 RESID 22 (V): HA 5.228 5.228 4.305 0.923 RESID 22 (V): H 7.049 7.049 7.608 -0.559 RESID 23 (S): HA 4.870 4.870 4.755 0.115 RESID 23 (S): H 8.356 8.356 8.130 0.226 RESID 24 (K): HA 4.083 4.083 4.496 -0.413 RESID 24 (K): H 9.212 9.212 8.800 0.412 RESID 25 (S): HA 4.440 4.440 4.715 -0.275 RESID 25 (S): H 8.024 8.024 8.063 -0.039 RESID 26 (T): HA 4.513 4.513 4.633 -0.120 RESID 26 (T): H 7.595 7.595 7.778 -0.183 RESID 27 (G): H 8.388 8.388 8.313 0.075 RESID 28 (C): HA 4.951 4.951 4.295 0.656 RESID 28 (C): H 8.131 8.131 8.044 0.087 RESID 29 (K): HA 4.583 4.583 4.475 0.108 RESID 29 (K): H 8.302 8.302 7.853 0.449 RESID 31 (E): HA 4.657 4.657 4.295 0.362 RESID 31 (E): H 8.299 8.299 7.705 0.594 RESID 32 (C): HA 4.831 4.831 4.924 -0.093 RESID 32 (C): H 8.157 8.157 8.588 -0.431 RESID 33 (L): H 8.495 8.495 8.494 0.001 RESID 34 (K): H 8.445 8.445 8.138 0.307 RESID 35 (L): HA 3.627 3.627 4.350 -0.723 RESID 35 (L): H 8.229 8.229 8.590 -0.361 RESID 36 (G): H 9.039 9.039 7.823 1.216 RESID 37 (D): HA 4.620 4.620 4.397 0.223 RESID 37 (D): H 8.511 8.511 8.656 -0.145 RESID 38 (N): HA 4.831 4.831 4.645 0.186 RESID 38 (N): H 9.114 9.114 8.454 0.660 RESID 39 (D): HA 4.526 4.526 4.566 -0.040 RESID 39 (D): H 9.019 9.019 8.423 0.596 RESID 40 (Y): HA 4.336 4.336 4.089 0.247 RESID 40 (Y): H 8.036 8.036 7.948 0.088 RESID 41 (C): HA 4.213 4.213 4.380 -0.167 RESID 41 (C): H 8.164 8.164 8.589 -0.425 RESID 42 (L): HA 3.714 3.714 4.313 -0.599 RESID 42 (L): H 8.236 8.236 7.788 0.448 RESID 43 (R): HA 3.864 3.864 4.314 -0.450 RESID 43 (R): H 8.018 8.018 7.648 0.370 RESID 44 (E): HA 3.869 3.869 4.343 -0.474 RESID 44 (E): H 8.325 8.325 7.956 0.369 RESID 45 (C): HA 4.338 4.338 4.329 0.009 RESID 45 (C): H 8.666 8.666 7.237 1.429 RESID 46 (K): H 7.959 7.959 7.874 0.085 RESID 47 (Q): HA 3.904 3.904 4.392 -0.488 RESID 47 (Q): H 8.230 8.230 8.415 -0.185 RESID 48 (Q): HA 4.108 4.108 4.541 -0.433 RESID 48 (Q): H 7.614 7.614 8.581 -0.967 RESID 49 (Y): HA 4.955 4.955 4.654 0.301 RESID 49 (Y): H 8.260 8.260 8.439 -0.179 RESID 50 (G): H 7.705 7.705 7.610 0.095 RESID 51 (K): HA 3.883 3.883 4.351 -0.468 RESID 51 (K): H 8.621 8.621 8.707 -0.086 RESID 52 (S): HA 4.510 4.510 4.295 0.215 RESID 52 (S): H 8.436 8.436 8.343 0.093 RESID 53 (S): HA 4.637 4.637 3.995 0.642 RESID 53 (S): H 7.884 7.884 7.682 0.202 RESID 54 (G): H 7.890 7.890 7.688 0.202 RESID 55 (G): H 7.893 7.893 7.908 -0.015 RESID 56 (Y): HA 4.818 4.818 5.139 -0.321 RESID 56 (Y): H 8.939 8.939 8.822 0.117 RESID 57 (C): HA 5.202 5.202 4.711 0.491 RESID 57 (C): H 9.281 9.281 9.233 0.048 RESID 58 (Y): HA 4.930 4.930 4.233 0.697 RESID 58 (Y): H 9.406 9.406 8.136 1.270 RESID 59 (A): HA 3.434 3.434 3.934 -0.500 RESID 59 (A): H 8.977 8.977 8.347 0.630 RESID 60 (F): HA 4.109 4.109 4.297 -0.188 RESID 61 (A): HA 5.460 5.460 4.562 0.898 RESID 61 (A): H 8.089 8.089 7.922 0.167 RESID 62 (C): HA 5.270 5.270 4.280 0.990 RESID 62 (C): H 8.706 8.706 8.512 0.194 RESID 63 (W): HA 4.623 4.623 4.340 0.283 RESID 63 (W): H 9.739 9.739 8.679 1.060 RESID 64 (C): HA 5.608 5.608 4.355 1.253 RESID 64 (C): H 8.649 8.649 7.908 0.741 RESID 65 (T): HA 4.591 4.591 4.500 0.091 RESID 65 (T): H 7.937 7.937 8.716 -0.779 RESID 66 (H): HA 4.010 4.010 4.165 -0.155 RESID 66 (H): H 8.755 8.755 8.481 0.274 RESID 67 (L): HA 4.176 4.176 4.114 0.062 RESID 67 (L): H 8.492 8.492 7.582 0.910 RESID 68 (Y): HA 4.548 4.548 4.674 -0.126 RESID 68 (Y): H 7.880 7.880 7.964 -0.084 RESID 69 (E): HA 3.766 3.766 4.063 -0.297 RESID 69 (E): H 8.787 8.787 8.838 -0.051 RESID 70 (Q): HA 4.256 4.256 4.077 0.179 RESID 70 (Q): H 7.925 7.925 8.245 -0.320 RESID 71 (A): HA 4.045 4.045 4.290 -0.245 RESID 71 (A): H 7.490 7.490 7.255 0.235 RESID 72 (V): HA 4.148 4.148 3.911 0.237 RESID 72 (V): H 8.532 8.532 7.887 0.645 RESID 73 (V): HA 4.616 4.616 4.411 0.205 RESID 73 (V): H 8.092 8.092 8.049 0.043 RESID 74 (W): HA 4.097 4.097 5.017 -0.920 RESID 74 (W): H 8.500 8.500 8.358 0.142 RESID 76 (L): HA 1.829 1.829 3.839 -2.010 RESID 77 (P): HA 4.199 4.199 4.263 -0.064 RESID 78 (N): HA 4.635 4.635 4.702 -0.067 RESID 78 (N): H 8.235 8.235 7.918 0.317 RESID 79 (K): HA 4.592 4.592 4.135 0.457 RESID 79 (K): H 7.039 7.039 7.972 -0.933 RESID 80 (T): HA 4.427 4.427 4.669 -0.242 RESID 80 (T): H 8.483 8.483 8.262 0.221 RESID 81 (C): HA 4.635 4.635 4.835 -0.200 RESID 81 (C): H 8.835 8.835 8.874 -0.039 N HA C CA CB H RESID 12 (S): ----- -0.035 ----- ----- ----- 0.354 RESID 13 (I): ----- -0.084 ----- ----- ----- -0.109 RESID 14 (E): ----- 0.128 ----- ----- ----- -0.030 RESID 15 (G): ----- ----- ----- ----- ----- 0.092 RESID 16 (R): ----- 0.348 ----- ----- ----- -0.285 RESID 17 (K): ----- -0.210 ----- ----- ----- 0.766 RESID 18 (E): ----- 0.713 ----- ----- ----- -0.968 RESID 19 (G): ----- ----- ----- ----- ----- 0.020 RESID 20 (Y): ----- 0.596 ----- ----- ----- 0.732 RESID 21 (L): ----- 0.191 ----- ----- ----- -1.088 RESID 22 (V): ----- 0.923 ----- ----- ----- -0.559 RESID 23 (S): ----- 0.115 ----- ----- ----- 0.226 RESID 24 (K): ----- -0.413 ----- ----- ----- 0.412 RESID 25 (S): ----- -0.275 ----- ----- ----- -0.039 RESID 26 (T): ----- -0.120 ----- ----- ----- -0.183 RESID 27 (G): ----- ----- ----- ----- ----- 0.075 RESID 28 (C): ----- 0.656 ----- ----- ----- 0.087 RESID 29 (K): ----- 0.108 ----- ----- ----- 0.449 RESID 31 (E): ----- 0.362 ----- ----- ----- 0.594 RESID 32 (C): ----- -0.093 ----- ----- ----- -0.431 RESID 33 (L): ----- ----- ----- ----- ----- 0.001 RESID 34 (K): ----- ----- ----- ----- ----- 0.307 RESID 35 (L): ----- -0.723 ----- ----- ----- -0.361 RESID 36 (G): ----- ----- ----- ----- ----- 1.216 RESID 37 (D): ----- 0.223 ----- ----- ----- -0.145 RESID 38 (N): ----- 0.186 ----- ----- ----- 0.660 RESID 39 (D): ----- -0.040 ----- ----- ----- 0.596 RESID 40 (Y): ----- 0.247 ----- ----- ----- 0.088 RESID 41 (C): ----- -0.167 ----- ----- ----- -0.425 RESID 42 (L): ----- -0.599 ----- ----- ----- 0.448 RESID 43 (R): ----- -0.450 ----- ----- ----- 0.370 RESID 44 (E): ----- -0.474 ----- ----- ----- 0.369 RESID 45 (C): ----- 0.009 ----- ----- ----- 1.429 RESID 46 (K): ----- ----- ----- ----- ----- 0.085 RESID 47 (Q): ----- -0.488 ----- ----- ----- -0.185 RESID 48 (Q): ----- -0.433 ----- ----- ----- -0.967 RESID 49 (Y): ----- 0.301 ----- ----- ----- -0.179 RESID 50 (G): ----- ----- ----- ----- ----- 0.095 RESID 51 (K): ----- -0.468 ----- ----- ----- -0.086 RESID 52 (S): ----- 0.215 ----- ----- ----- 0.093 RESID 53 (S): ----- 0.642 ----- ----- ----- 0.202 RESID 54 (G): ----- ----- ----- ----- ----- 0.202 RESID 55 (G): ----- ----- ----- ----- ----- -0.015 RESID 56 (Y): ----- -0.321 ----- ----- ----- 0.117 RESID 57 (C): ----- 0.491 ----- ----- ----- 0.048 RESID 58 (Y): ----- 0.697 ----- ----- ----- 1.270 RESID 59 (A): ----- -0.500 ----- ----- ----- 0.630 RESID 60 (F): ----- -0.188 ----- ----- ----- ----- RESID 61 (A): ----- 0.898 ----- ----- ----- 0.167 RESID 62 (C): ----- 0.990 ----- ----- ----- 0.194 RESID 63 (W): ----- 0.283 ----- ----- ----- 1.060 RESID 64 (C): ----- 1.253 ----- ----- ----- 0.741 RESID 65 (T): ----- 0.091 ----- ----- ----- -0.779 RESID 66 (H): ----- -0.155 ----- ----- ----- 0.274 RESID 67 (L): ----- 0.062 ----- ----- ----- 0.910 RESID 68 (Y): ----- -0.126 ----- ----- ----- -0.084 RESID 69 (E): ----- -0.297 ----- ----- ----- -0.051 RESID 70 (Q): ----- 0.179 ----- ----- ----- -0.320 RESID 71 (A): ----- -0.245 ----- ----- ----- 0.235 RESID 72 (V): ----- 0.237 ----- ----- ----- 0.645 RESID 73 (V): ----- 0.205 ----- ----- ----- 0.043 RESID 74 (W): ----- -0.920 ----- ----- ----- 0.142 RESID 76 (L): ----- -2.010 ----- ----- ----- ----- RESID 77 (P): ----- -0.064 ----- ----- ----- ----- RESID 78 (N): ----- -0.067 ----- ----- ----- 0.317 RESID 79 (K): ----- 0.457 ----- ----- ----- -0.933 RESID 80 (T): ----- -0.242 ----- ----- ----- 0.221 RESID 81 (C): ----- -0.200 ----- ----- ----- -0.039 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.559 ppm Count: 72 Average Difference: 0.024 +/- 0.563 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: 65 Average Difference: -0.134 +/- 0.513 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.541 0.139 RESID 12 (S): H 8.268 8.268 8.085 0.183 RESID 13 (I): HA 4.222 4.222 4.297 -0.075 RESID 13 (I): H 8.220 8.220 7.959 0.261 RESID 14 (E): HA 4.352 4.352 4.635 -0.283 RESID 14 (E): H 8.365 8.365 8.496 -0.131 RESID 15 (G): H 8.300 8.300 8.259 0.041 RESID 16 (R): HA 4.556 4.556 4.439 0.117 RESID 16 (R): H 8.200 8.200 8.374 -0.174 RESID 17 (K): HA 4.337 4.337 4.270 0.067 RESID 17 (K): H 8.446 8.446 7.613 0.833 RESID 18 (E): HA 4.644 4.644 4.111 0.533 RESID 18 (E): H 7.534 7.534 8.602 -1.068 RESID 19 (G): H 7.245 7.245 7.236 0.009 RESID 20 (Y): HA 4.926 4.926 4.557 0.369 RESID 20 (Y): H 9.101 9.101 8.467 0.634 RESID 21 (L): HA 4.621 4.621 4.692 -0.071 RESID 21 (L): H 7.703 7.703 8.649 -0.946 RESID 22 (V): HA 5.228 5.228 3.717 1.511 RESID 22 (V): H 7.049 7.049 7.666 -0.617 RESID 23 (S): HA 4.870 4.870 4.711 0.159 RESID 23 (S): H 8.356 8.356 7.922 0.434 RESID 24 (K): HA 4.083 4.083 4.298 -0.215 RESID 24 (K): H 9.212 9.212 8.755 0.457 RESID 25 (S): HA 4.440 4.440 4.326 0.114 RESID 25 (S): H 8.024 8.024 8.588 -0.564 RESID 26 (T): HA 4.513 4.513 4.493 0.020 RESID 26 (T): H 7.595 7.595 7.494 0.101 RESID 27 (G): H 8.388 8.388 8.367 0.021 RESID 28 (C): HA 4.951 4.951 5.036 -0.085 RESID 28 (C): H 8.131 8.131 7.422 0.709 RESID 29 (K): HA 4.583 4.583 4.252 0.331 RESID 29 (K): H 8.302 8.302 7.654 0.648 RESID 31 (E): HA 4.657 4.657 4.683 -0.026 RESID 31 (E): H 8.299 8.299 8.151 0.148 RESID 32 (C): HA 4.831 4.831 4.402 0.429 RESID 32 (C): H 8.157 8.157 8.881 -0.724 RESID 33 (L): H 8.495 8.495 8.571 -0.076 RESID 34 (K): H 8.445 8.445 8.233 0.212 RESID 35 (L): HA 3.627 3.627 4.375 -0.748 RESID 35 (L): H 8.229 8.229 8.518 -0.289 RESID 36 (G): H 9.039 9.039 8.750 0.289 RESID 37 (D): HA 4.620 4.620 4.615 0.005 RESID 37 (D): H 8.511 8.511 8.310 0.201 RESID 38 (N): HA 4.831 4.831 4.557 0.274 RESID 38 (N): H 9.114 9.114 8.583 0.531 RESID 39 (D): HA 4.526 4.526 4.456 0.070 RESID 39 (D): H 9.019 9.019 9.009 0.010 RESID 40 (Y): HA 4.336 4.336 4.175 0.161 RESID 40 (Y): H 8.036 8.036 8.147 -0.111 RESID 41 (C): HA 4.213 4.213 4.156 0.057 RESID 41 (C): H 8.164 8.164 7.735 0.429 RESID 42 (L): HA 3.714 3.714 4.185 -0.471 RESID 42 (L): H 8.236 8.236 7.923 0.313 RESID 43 (R): HA 3.864 3.864 3.961 -0.097 RESID 43 (R): H 8.018 8.018 8.502 -0.484 RESID 44 (E): HA 3.869 3.869 4.132 -0.263 RESID 44 (E): H 8.325 8.325 7.735 0.590 RESID 45 (C): HA 4.338 4.338 4.568 -0.230 RESID 45 (C): H 8.666 8.666 7.144 1.522 RESID 46 (K): H 7.959 7.959 7.419 0.540 RESID 47 (Q): HA 3.904 3.904 4.345 -0.441 RESID 47 (Q): H 8.230 8.230 7.868 0.362 RESID 48 (Q): HA 4.108 4.108 4.117 -0.009 RESID 48 (Q): H 7.614 7.614 8.045 -0.431 RESID 49 (Y): HA 4.955 4.955 4.647 0.308 RESID 49 (Y): H 8.260 8.260 7.898 0.362 RESID 50 (G): H 7.705 7.705 7.446 0.259 RESID 51 (K): HA 3.883 3.883 4.274 -0.391 RESID 51 (K): H 8.621 8.621 8.442 0.179 RESID 52 (S): HA 4.510 4.510 4.261 0.249 RESID 52 (S): H 8.436 8.436 7.973 0.463 RESID 53 (S): HA 4.637 4.637 4.289 0.348 RESID 53 (S): H 7.884 7.884 7.501 0.383 RESID 54 (G): H 7.890 7.890 7.926 -0.036 RESID 55 (G): H 7.893 7.893 7.687 0.206 RESID 56 (Y): HA 4.818 4.818 4.921 -0.103 RESID 56 (Y): H 8.939 8.939 7.963 0.976 RESID 57 (C): HA 5.202 5.202 4.631 0.571 RESID 57 (C): H 9.281 9.281 9.322 -0.041 RESID 58 (Y): HA 4.930 4.930 4.333 0.597 RESID 58 (Y): H 9.406 9.406 8.130 1.276 RESID 59 (A): HA 3.434 3.434 3.960 -0.526 RESID 59 (A): H 8.977 8.977 8.352 0.625 RESID 60 (F): HA 4.109 4.109 4.368 -0.259 RESID 61 (A): HA 5.460 5.460 4.483 0.977 RESID 61 (A): H 8.089 8.089 7.593 0.496 RESID 62 (C): HA 5.270 5.270 4.313 0.957 RESID 62 (C): H 8.706 8.706 8.784 -0.078 RESID 63 (W): HA 4.623 4.623 4.408 0.215 RESID 63 (W): H 9.739 9.739 7.980 1.759 RESID 64 (C): HA 5.608 5.608 4.739 0.869 RESID 64 (C): H 8.649 8.649 7.105 1.544 RESID 65 (T): HA 4.591 4.591 4.576 0.015 RESID 65 (T): H 7.937 7.937 8.207 -0.270 RESID 66 (H): HA 4.010 4.010 4.201 -0.191 RESID 66 (H): H 8.755 8.755 8.779 -0.024 RESID 67 (L): HA 4.176 4.176 4.317 -0.141 RESID 67 (L): H 8.492 8.492 7.696 0.796 RESID 68 (Y): HA 4.548 4.548 4.432 0.116 RESID 68 (Y): H 7.880 7.880 8.213 -0.333 RESID 69 (E): HA 3.766 3.766 3.815 -0.049 RESID 69 (E): H 8.787 8.787 8.784 0.003 RESID 70 (Q): HA 4.256 4.256 4.118 0.138 RESID 70 (Q): H 7.925 7.925 8.259 -0.334 RESID 71 (A): HA 4.045 4.045 4.082 -0.036 RESID 71 (A): H 7.490 7.490 7.370 0.120 RESID 72 (V): HA 4.148 4.148 4.007 0.141 RESID 72 (V): H 8.532 8.532 8.052 0.480 RESID 73 (V): HA 4.616 4.616 4.420 0.196 RESID 73 (V): H 8.092 8.092 8.058 0.034 RESID 74 (W): HA 4.097 4.097 5.143 -1.046 RESID 74 (W): H 8.500 8.500 8.490 0.010 RESID 76 (L): HA 1.829 1.829 4.521 -2.692 RESID 77 (P): HA 4.199 4.199 4.388 -0.189 RESID 78 (N): HA 4.635 4.635 4.298 0.337 RESID 78 (N): H 8.235 8.235 8.679 -0.444 RESID 79 (K): HA 4.592 4.592 3.473 1.119 RESID 79 (K): H 7.039 7.039 7.784 -0.745 RESID 80 (T): HA 4.427 4.427 5.009 -0.582 RESID 80 (T): H 8.483 8.483 7.269 1.214 RESID 81 (C): HA 4.635 4.635 4.659 -0.024 RESID 81 (C): H 8.835 8.835 9.424 -0.589 N HA C CA CB H RESID 12 (S): ----- 0.139 ----- ----- ----- 0.183 RESID 13 (I): ----- -0.075 ----- ----- ----- 0.261 RESID 14 (E): ----- -0.283 ----- ----- ----- -0.131 RESID 15 (G): ----- ----- ----- ----- ----- 0.041 RESID 16 (R): ----- 0.117 ----- ----- ----- -0.174 RESID 17 (K): ----- 0.067 ----- ----- ----- 0.833 RESID 18 (E): ----- 0.533 ----- ----- ----- -1.068 RESID 19 (G): ----- ----- ----- ----- ----- 0.009 RESID 20 (Y): ----- 0.369 ----- ----- ----- 0.634 RESID 21 (L): ----- -0.071 ----- ----- ----- -0.946 RESID 22 (V): ----- 1.511 ----- ----- ----- -0.617 RESID 23 (S): ----- 0.159 ----- ----- ----- 0.434 RESID 24 (K): ----- -0.215 ----- ----- ----- 0.457 RESID 25 (S): ----- 0.114 ----- ----- ----- -0.564 RESID 26 (T): ----- 0.020 ----- ----- ----- 0.101 RESID 27 (G): ----- ----- ----- ----- ----- 0.021 RESID 28 (C): ----- -0.085 ----- ----- ----- 0.709 RESID 29 (K): ----- 0.331 ----- ----- ----- 0.648 RESID 31 (E): ----- -0.026 ----- ----- ----- 0.148 RESID 32 (C): ----- 0.429 ----- ----- ----- -0.724 RESID 33 (L): ----- ----- ----- ----- ----- -0.076 RESID 34 (K): ----- ----- ----- ----- ----- 0.212 RESID 35 (L): ----- -0.748 ----- ----- ----- -0.289 RESID 36 (G): ----- ----- ----- ----- ----- 0.289 RESID 37 (D): ----- 0.005 ----- ----- ----- 0.201 RESID 38 (N): ----- 0.274 ----- ----- ----- 0.531 RESID 39 (D): ----- 0.070 ----- ----- ----- 0.010 RESID 40 (Y): ----- 0.161 ----- ----- ----- -0.111 RESID 41 (C): ----- 0.057 ----- ----- ----- 0.429 RESID 42 (L): ----- -0.471 ----- ----- ----- 0.313 RESID 43 (R): ----- -0.097 ----- ----- ----- -0.484 RESID 44 (E): ----- -0.263 ----- ----- ----- 0.590 RESID 45 (C): ----- -0.230 ----- ----- ----- 1.522 RESID 46 (K): ----- ----- ----- ----- ----- 0.540 RESID 47 (Q): ----- -0.441 ----- ----- ----- 0.362 RESID 48 (Q): ----- -0.009 ----- ----- ----- -0.431 RESID 49 (Y): ----- 0.308 ----- ----- ----- 0.362 RESID 50 (G): ----- ----- ----- ----- ----- 0.259 RESID 51 (K): ----- -0.391 ----- ----- ----- 0.179 RESID 52 (S): ----- 0.249 ----- ----- ----- 0.463 RESID 53 (S): ----- 0.348 ----- ----- ----- 0.383 RESID 54 (G): ----- ----- ----- ----- ----- -0.036 RESID 55 (G): ----- ----- ----- ----- ----- 0.206 RESID 56 (Y): ----- -0.103 ----- ----- ----- 0.976 RESID 57 (C): ----- 0.571 ----- ----- ----- -0.041 RESID 58 (Y): ----- 0.597 ----- ----- ----- 1.276 RESID 59 (A): ----- -0.526 ----- ----- ----- 0.625 RESID 60 (F): ----- -0.259 ----- ----- ----- ----- RESID 61 (A): ----- 0.977 ----- ----- ----- 0.496 RESID 62 (C): ----- 0.957 ----- ----- ----- -0.078 RESID 63 (W): ----- 0.215 ----- ----- ----- 1.759 RESID 64 (C): ----- 0.869 ----- ----- ----- 1.544 RESID 65 (T): ----- 0.015 ----- ----- ----- -0.270 RESID 66 (H): ----- -0.191 ----- ----- ----- -0.024 RESID 67 (L): ----- -0.141 ----- ----- ----- 0.796 RESID 68 (Y): ----- 0.116 ----- ----- ----- -0.333 RESID 69 (E): ----- -0.049 ----- ----- ----- 0.003 RESID 70 (Q): ----- 0.138 ----- ----- ----- -0.334 RESID 71 (A): ----- -0.036 ----- ----- ----- 0.120 RESID 72 (V): ----- 0.141 ----- ----- ----- 0.480 RESID 73 (V): ----- 0.196 ----- ----- ----- 0.034 RESID 74 (W): ----- -1.046 ----- ----- ----- 0.010 RESID 76 (L): ----- -2.692 ----- ----- ----- ----- RESID 77 (P): ----- -0.189 ----- ----- ----- ----- RESID 78 (N): ----- 0.337 ----- ----- ----- -0.444 RESID 79 (K): ----- 1.119 ----- ----- ----- -0.745 RESID 80 (T): ----- -0.582 ----- ----- ----- 1.214 RESID 81 (C): ----- -0.024 ----- ----- ----- -0.589 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.617 ppm Count: 72 Average Difference: -0.020 +/- 0.621 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: 0.599 ppm Count: 65 Average Difference: -0.187 +/- 0.573 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.290 0.390 RESID 12 (S): H 8.268 8.268 8.132 0.136 RESID 13 (I): HA 4.222 4.222 4.246 -0.024 RESID 13 (I): H 8.220 8.220 7.519 0.701 RESID 14 (E): HA 4.352 4.352 4.286 0.066 RESID 14 (E): H 8.365 8.365 8.562 -0.197 RESID 15 (G): H 8.300 8.300 8.428 -0.128 RESID 16 (R): HA 4.556 4.556 4.760 -0.204 RESID 16 (R): H 8.200 8.200 7.942 0.258 RESID 17 (K): HA 4.337 4.337 4.487 -0.150 RESID 17 (K): H 8.446 8.446 7.747 0.699 RESID 18 (E): HA 4.644 4.644 4.091 0.553 RESID 18 (E): H 7.534 7.534 8.498 -0.964 RESID 19 (G): H 7.245 7.245 7.244 0.001 RESID 20 (Y): HA 4.926 4.926 4.744 0.182 RESID 20 (Y): H 9.101 9.101 8.221 0.880 RESID 21 (L): HA 4.621 4.621 4.686 -0.065 RESID 21 (L): H 7.703 7.703 8.773 -1.070 RESID 22 (V): HA 5.228 5.228 4.123 1.105 RESID 22 (V): H 7.049 7.049 7.683 -0.634 RESID 23 (S): HA 4.870 4.870 4.781 0.089 RESID 23 (S): H 8.356 8.356 8.091 0.265 RESID 24 (K): HA 4.083 4.083 4.324 -0.241 RESID 24 (K): H 9.212 9.212 8.760 0.452 RESID 25 (S): HA 4.440 4.440 4.269 0.171 RESID 25 (S): H 8.024 8.024 8.326 -0.302 RESID 26 (T): HA 4.513 4.513 4.414 0.099 RESID 26 (T): H 7.595 7.595 7.766 -0.171 RESID 27 (G): H 8.388 8.388 8.490 -0.102 RESID 28 (C): HA 4.951 4.951 4.191 0.760 RESID 28 (C): H 8.131 8.131 7.889 0.242 RESID 29 (K): HA 4.583 4.583 4.524 0.059 RESID 29 (K): H 8.302 8.302 7.706 0.596 RESID 31 (E): HA 4.657 4.657 4.369 0.288 RESID 31 (E): H 8.299 8.299 7.696 0.603 RESID 32 (C): HA 4.831 4.831 4.871 -0.040 RESID 32 (C): H 8.157 8.157 8.851 -0.694 RESID 33 (L): H 8.495 8.495 8.310 0.185 RESID 34 (K): H 8.445 8.445 7.896 0.549 RESID 35 (L): HA 3.627 3.627 4.035 -0.408 RESID 35 (L): H 8.229 8.229 8.909 -0.680 RESID 36 (G): H 9.039 9.039 8.569 0.470 RESID 37 (D): HA 4.620 4.620 4.824 -0.204 RESID 37 (D): H 8.511 8.511 8.074 0.437 RESID 38 (N): HA 4.831 4.831 4.750 0.081 RESID 38 (N): H 9.114 9.114 7.782 1.332 RESID 39 (D): HA 4.526 4.526 4.615 -0.089 RESID 39 (D): H 9.019 9.019 8.754 0.265 RESID 40 (Y): HA 4.336 4.336 4.126 0.210 RESID 40 (Y): H 8.036 8.036 7.871 0.165 RESID 41 (C): HA 4.213 4.213 4.290 -0.077 RESID 41 (C): H 8.164 8.164 8.276 -0.112 RESID 42 (L): HA 3.714 3.714 4.203 -0.489 RESID 42 (L): H 8.236 8.236 7.748 0.488 RESID 43 (R): HA 3.864 3.864 4.385 -0.521 RESID 43 (R): H 8.018 8.018 7.215 0.803 RESID 44 (E): HA 3.869 3.869 4.250 -0.381 RESID 44 (E): H 8.325 8.325 7.709 0.616 RESID 45 (C): HA 4.338 4.338 3.969 0.369 RESID 45 (C): H 8.666 8.666 7.501 1.165 RESID 46 (K): H 7.959 7.959 7.535 0.424 RESID 47 (Q): HA 3.904 3.904 4.068 -0.164 RESID 47 (Q): H 8.230 8.230 8.283 -0.053 RESID 48 (Q): HA 4.108 4.108 4.580 -0.472 RESID 48 (Q): H 7.614 7.614 8.691 -1.077 RESID 49 (Y): HA 4.955 4.955 4.519 0.436 RESID 49 (Y): H 8.260 8.260 7.783 0.477 RESID 50 (G): H 7.705 7.705 7.410 0.295 RESID 51 (K): HA 3.883 3.883 4.095 -0.212 RESID 51 (K): H 8.621 8.621 8.553 0.068 RESID 52 (S): HA 4.510 4.510 4.276 0.234 RESID 52 (S): H 8.436 8.436 8.017 0.419 RESID 53 (S): HA 4.637 4.637 4.229 0.408 RESID 53 (S): H 7.884 7.884 7.495 0.389 RESID 54 (G): H 7.890 7.890 7.804 0.086 RESID 55 (G): H 7.893 7.893 7.639 0.254 RESID 56 (Y): HA 4.818 4.818 4.938 -0.120 RESID 56 (Y): H 8.939 8.939 8.009 0.930 RESID 57 (C): HA 5.202 5.202 4.594 0.608 RESID 57 (C): H 9.281 9.281 9.009 0.272 RESID 58 (Y): HA 4.930 4.930 4.303 0.627 RESID 58 (Y): H 9.406 9.406 8.197 1.209 RESID 59 (A): HA 3.434 3.434 3.928 -0.494 RESID 59 (A): H 8.977 8.977 8.279 0.698 RESID 60 (F): HA 4.109 4.109 4.334 -0.225 RESID 61 (A): HA 5.460 5.460 4.597 0.863 RESID 61 (A): H 8.089 8.089 7.898 0.191 RESID 62 (C): HA 5.270 5.270 4.335 0.935 RESID 62 (C): H 8.706 8.706 8.633 0.073 RESID 63 (W): HA 4.623 4.623 4.455 0.168 RESID 63 (W): H 9.739 9.739 8.712 1.027 RESID 64 (C): HA 5.608 5.608 4.192 1.416 RESID 64 (C): H 8.649 8.649 8.530 0.119 RESID 65 (T): HA 4.591 4.591 4.440 0.151 RESID 65 (T): H 7.937 7.937 8.175 -0.238 RESID 66 (H): HA 4.010 4.010 4.129 -0.119 RESID 66 (H): H 8.755 8.755 8.760 -0.005 RESID 67 (L): HA 4.176 4.176 4.251 -0.075 RESID 67 (L): H 8.492 8.492 7.724 0.768 RESID 68 (Y): HA 4.548 4.548 4.865 -0.317 RESID 68 (Y): H 7.880 7.880 7.915 -0.035 RESID 69 (E): HA 3.766 3.766 3.949 -0.183 RESID 69 (E): H 8.787 8.787 9.022 -0.235 RESID 70 (Q): HA 4.256 4.256 4.122 0.134 RESID 70 (Q): H 7.925 7.925 8.253 -0.328 RESID 71 (A): HA 4.045 4.045 4.052 -0.007 RESID 71 (A): H 7.490 7.490 7.221 0.269 RESID 72 (V): HA 4.148 4.148 3.937 0.211 RESID 72 (V): H 8.532 8.532 8.224 0.308 RESID 73 (V): HA 4.616 4.616 4.555 0.061 RESID 73 (V): H 8.092 8.092 8.087 0.005 RESID 74 (W): HA 4.097 4.097 5.105 -1.008 RESID 74 (W): H 8.500 8.500 8.709 -0.209 RESID 76 (L): HA 1.829 1.829 4.397 -2.568 RESID 77 (P): HA 4.199 4.199 4.205 -0.006 RESID 78 (N): HA 4.635 4.635 4.794 -0.159 RESID 78 (N): H 8.235 8.235 8.037 0.198 RESID 79 (K): HA 4.592 4.592 4.183 0.409 RESID 79 (K): H 7.039 7.039 8.209 -1.170 RESID 80 (T): HA 4.427 4.427 4.439 -0.012 RESID 80 (T): H 8.483 8.483 8.462 0.021 RESID 81 (C): HA 4.635 4.635 4.854 -0.219 RESID 81 (C): H 8.835 8.835 8.614 0.221 N HA C CA CB H RESID 12 (S): ----- 0.390 ----- ----- ----- 0.136 RESID 13 (I): ----- -0.024 ----- ----- ----- 0.701 RESID 14 (E): ----- 0.066 ----- ----- ----- -0.197 RESID 15 (G): ----- ----- ----- ----- ----- -0.128 RESID 16 (R): ----- -0.204 ----- ----- ----- 0.258 RESID 17 (K): ----- -0.150 ----- ----- ----- 0.699 RESID 18 (E): ----- 0.553 ----- ----- ----- -0.964 RESID 19 (G): ----- ----- ----- ----- ----- 0.001 RESID 20 (Y): ----- 0.182 ----- ----- ----- 0.880 RESID 21 (L): ----- -0.065 ----- ----- ----- -1.070 RESID 22 (V): ----- 1.105 ----- ----- ----- -0.634 RESID 23 (S): ----- 0.089 ----- ----- ----- 0.265 RESID 24 (K): ----- -0.241 ----- ----- ----- 0.452 RESID 25 (S): ----- 0.171 ----- ----- ----- -0.302 RESID 26 (T): ----- 0.099 ----- ----- ----- -0.171 RESID 27 (G): ----- ----- ----- ----- ----- -0.102 RESID 28 (C): ----- 0.760 ----- ----- ----- 0.242 RESID 29 (K): ----- 0.059 ----- ----- ----- 0.596 RESID 31 (E): ----- 0.288 ----- ----- ----- 0.603 RESID 32 (C): ----- -0.040 ----- ----- ----- -0.694 RESID 33 (L): ----- ----- ----- ----- ----- 0.185 RESID 34 (K): ----- ----- ----- ----- ----- 0.549 RESID 35 (L): ----- -0.408 ----- ----- ----- -0.680 RESID 36 (G): ----- ----- ----- ----- ----- 0.470 RESID 37 (D): ----- -0.204 ----- ----- ----- 0.437 RESID 38 (N): ----- 0.081 ----- ----- ----- 1.332 RESID 39 (D): ----- -0.089 ----- ----- ----- 0.265 RESID 40 (Y): ----- 0.210 ----- ----- ----- 0.165 RESID 41 (C): ----- -0.077 ----- ----- ----- -0.112 RESID 42 (L): ----- -0.489 ----- ----- ----- 0.488 RESID 43 (R): ----- -0.521 ----- ----- ----- 0.803 RESID 44 (E): ----- -0.381 ----- ----- ----- 0.616 RESID 45 (C): ----- 0.369 ----- ----- ----- 1.165 RESID 46 (K): ----- ----- ----- ----- ----- 0.424 RESID 47 (Q): ----- -0.164 ----- ----- ----- -0.053 RESID 48 (Q): ----- -0.472 ----- ----- ----- -1.077 RESID 49 (Y): ----- 0.436 ----- ----- ----- 0.477 RESID 50 (G): ----- ----- ----- ----- ----- 0.295 RESID 51 (K): ----- -0.212 ----- ----- ----- 0.068 RESID 52 (S): ----- 0.234 ----- ----- ----- 0.419 RESID 53 (S): ----- 0.408 ----- ----- ----- 0.389 RESID 54 (G): ----- ----- ----- ----- ----- 0.086 RESID 55 (G): ----- ----- ----- ----- ----- 0.254 RESID 56 (Y): ----- -0.120 ----- ----- ----- 0.930 RESID 57 (C): ----- 0.608 ----- ----- ----- 0.272 RESID 58 (Y): ----- 0.627 ----- ----- ----- 1.209 RESID 59 (A): ----- -0.494 ----- ----- ----- 0.698 RESID 60 (F): ----- -0.225 ----- ----- ----- ----- RESID 61 (A): ----- 0.863 ----- ----- ----- 0.191 RESID 62 (C): ----- 0.935 ----- ----- ----- 0.073 RESID 63 (W): ----- 0.168 ----- ----- ----- 1.027 RESID 64 (C): ----- 1.416 ----- ----- ----- 0.119 RESID 65 (T): ----- 0.151 ----- ----- ----- -0.238 RESID 66 (H): ----- -0.119 ----- ----- ----- -0.005 RESID 67 (L): ----- -0.075 ----- ----- ----- 0.768 RESID 68 (Y): ----- -0.317 ----- ----- ----- -0.035 RESID 69 (E): ----- -0.183 ----- ----- ----- -0.235 RESID 70 (Q): ----- 0.134 ----- ----- ----- -0.328 RESID 71 (A): ----- -0.007 ----- ----- ----- 0.269 RESID 72 (V): ----- 0.211 ----- ----- ----- 0.308 RESID 73 (V): ----- 0.061 ----- ----- ----- 0.005 RESID 74 (W): ----- -1.008 ----- ----- ----- -0.209 RESID 76 (L): ----- -2.568 ----- ----- ----- ----- RESID 77 (P): ----- -0.006 ----- ----- ----- ----- RESID 78 (N): ----- -0.159 ----- ----- ----- 0.198 RESID 79 (K): ----- 0.409 ----- ----- ----- -1.170 RESID 80 (T): ----- -0.012 ----- ----- ----- 0.021 RESID 81 (C): ----- -0.219 ----- ----- ----- 0.221 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.589 ppm Count: 72 Average Difference: 0.008 +/- 0.593 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: 65 Average Difference: -0.179 +/- 0.533 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.176 0.504 RESID 12 (S): H 8.268 8.268 8.459 -0.191 RESID 13 (I): HA 4.222 4.222 4.014 0.208 RESID 13 (I): H 8.220 8.220 8.027 0.193 RESID 14 (E): HA 4.352 4.352 4.403 -0.051 RESID 14 (E): H 8.365 8.365 8.593 -0.228 RESID 15 (G): H 8.300 8.300 7.935 0.365 RESID 16 (R): HA 4.556 4.556 4.497 0.059 RESID 16 (R): H 8.200 8.200 8.404 -0.204 RESID 17 (K): HA 4.337 4.337 4.428 -0.091 RESID 17 (K): H 8.446 8.446 7.630 0.816 RESID 18 (E): HA 4.644 4.644 4.158 0.486 RESID 18 (E): H 7.534 7.534 8.570 -1.036 RESID 19 (G): H 7.245 7.245 7.176 0.069 RESID 20 (Y): HA 4.926 4.926 4.388 0.538 RESID 20 (Y): H 9.101 9.101 8.299 0.802 RESID 21 (L): HA 4.621 4.621 4.706 -0.085 RESID 21 (L): H 7.703 7.703 8.575 -0.872 RESID 22 (V): HA 5.228 5.228 3.928 1.300 RESID 22 (V): H 7.049 7.049 7.550 -0.501 RESID 23 (S): HA 4.870 4.870 4.761 0.109 RESID 23 (S): H 8.356 8.356 8.496 -0.140 RESID 24 (K): HA 4.083 4.083 4.312 -0.229 RESID 24 (K): H 9.212 9.212 8.754 0.458 RESID 25 (S): HA 4.440 4.440 4.269 0.171 RESID 25 (S): H 8.024 8.024 8.175 -0.151 RESID 26 (T): HA 4.513 4.513 4.433 0.080 RESID 26 (T): H 7.595 7.595 7.783 -0.188 RESID 27 (G): H 8.388 8.388 8.246 0.142 RESID 28 (C): HA 4.951 4.951 4.901 0.050 RESID 28 (C): H 8.131 8.131 8.522 -0.391 RESID 29 (K): HA 4.583 4.583 4.582 0.001 RESID 29 (K): H 8.302 8.302 8.301 0.001 RESID 31 (E): HA 4.657 4.657 4.201 0.456 RESID 31 (E): H 8.299 8.299 7.986 0.313 RESID 32 (C): HA 4.831 4.831 4.541 0.290 RESID 32 (C): H 8.157 8.157 8.480 -0.323 RESID 33 (L): H 8.495 8.495 8.466 0.029 RESID 34 (K): H 8.445 8.445 7.723 0.722 RESID 35 (L): HA 3.627 3.627 4.084 -0.457 RESID 35 (L): H 8.229 8.229 8.537 -0.308 RESID 36 (G): H 9.039 9.039 8.696 0.343 RESID 37 (D): HA 4.620 4.620 4.593 0.027 RESID 37 (D): H 8.511 8.511 8.248 0.263 RESID 38 (N): HA 4.831 4.831 4.834 -0.003 RESID 38 (N): H 9.114 9.114 7.983 1.131 RESID 39 (D): HA 4.526 4.526 4.876 -0.350 RESID 39 (D): H 9.019 9.019 8.826 0.193 RESID 40 (Y): HA 4.336 4.336 4.213 0.123 RESID 40 (Y): H 8.036 8.036 7.652 0.384 RESID 41 (C): HA 4.213 4.213 4.022 0.191 RESID 41 (C): H 8.164 8.164 8.668 -0.504 RESID 42 (L): HA 3.714 3.714 3.903 -0.189 RESID 42 (L): H 8.236 8.236 8.424 -0.188 RESID 43 (R): HA 3.864 3.864 4.188 -0.324 RESID 43 (R): H 8.018 8.018 7.011 1.007 RESID 44 (E): HA 3.869 3.869 3.931 -0.062 RESID 44 (E): H 8.325 8.325 8.187 0.138 RESID 45 (C): HA 4.338 4.338 4.227 0.111 RESID 45 (C): H 8.666 8.666 7.709 0.957 RESID 46 (K): H 7.959 7.959 7.978 -0.019 RESID 47 (Q): HA 3.904 3.904 4.265 -0.361 RESID 47 (Q): H 8.230 8.230 7.645 0.585 RESID 48 (Q): HA 4.108 4.108 4.220 -0.112 RESID 48 (Q): H 7.614 7.614 8.183 -0.569 RESID 49 (Y): HA 4.955 4.955 4.761 0.194 RESID 49 (Y): H 8.260 8.260 7.801 0.459 RESID 50 (G): H 7.705 7.705 8.138 -0.433 RESID 51 (K): HA 3.883 3.883 3.957 -0.074 RESID 51 (K): H 8.621 8.621 8.205 0.416 RESID 52 (S): HA 4.510 4.510 4.073 0.437 RESID 52 (S): H 8.436 8.436 8.517 -0.081 RESID 53 (S): HA 4.637 4.637 4.317 0.320 RESID 53 (S): H 7.884 7.884 7.640 0.244 RESID 54 (G): H 7.890 7.890 8.277 -0.387 RESID 55 (G): H 7.893 7.893 7.952 -0.059 RESID 56 (Y): HA 4.818 4.818 4.879 -0.061 RESID 56 (Y): H 8.939 8.939 8.496 0.443 RESID 57 (C): HA 5.202 5.202 4.755 0.447 RESID 57 (C): H 9.281 9.281 9.181 0.100 RESID 58 (Y): HA 4.930 4.930 4.271 0.659 RESID 58 (Y): H 9.406 9.406 8.047 1.359 RESID 59 (A): HA 3.434 3.434 3.998 -0.564 RESID 59 (A): H 8.977 8.977 8.418 0.559 RESID 60 (F): HA 4.109 4.109 4.313 -0.204 RESID 61 (A): HA 5.460 5.460 4.458 1.002 RESID 61 (A): H 8.089 8.089 7.786 0.303 RESID 62 (C): HA 5.270 5.270 4.306 0.964 RESID 62 (C): H 8.706 8.706 8.661 0.045 RESID 63 (W): HA 4.623 4.623 4.512 0.111 RESID 63 (W): H 9.739 9.739 8.926 0.813 RESID 64 (C): HA 5.608 5.608 4.620 0.988 RESID 64 (C): H 8.649 8.649 7.347 1.302 RESID 65 (T): HA 4.591 4.591 4.622 -0.031 RESID 65 (T): H 7.937 7.937 8.977 -1.040 RESID 66 (H): HA 4.010 4.010 4.798 -0.788 RESID 66 (H): H 8.755 8.755 8.158 0.597 RESID 67 (L): HA 4.176 4.176 4.529 -0.353 RESID 67 (L): H 8.492 8.492 7.797 0.695 RESID 68 (Y): HA 4.548 4.548 4.543 0.005 RESID 68 (Y): H 7.880 7.880 8.202 -0.322 RESID 69 (E): HA 3.766 3.766 3.944 -0.178 RESID 69 (E): H 8.787 8.787 8.637 0.150 RESID 70 (Q): HA 4.256 4.256 4.103 0.153 RESID 70 (Q): H 7.925 7.925 8.113 -0.188 RESID 71 (A): HA 4.045 4.045 2.666 1.379 RESID 71 (A): H 7.490 7.490 7.165 0.325 RESID 72 (V): HA 4.148 4.148 4.149 -0.001 RESID 72 (V): H 8.532 8.532 8.053 0.479 RESID 73 (V): HA 4.616 4.616 4.455 0.161 RESID 73 (V): H 8.092 8.092 7.841 0.251 RESID 74 (W): HA 4.097 4.097 4.947 -0.850 RESID 74 (W): H 8.500 8.500 8.340 0.160 RESID 76 (L): HA 1.829 1.829 4.355 -2.526 RESID 77 (P): HA 4.199 4.199 4.289 -0.090 RESID 78 (N): HA 4.635 4.635 4.850 -0.215 RESID 78 (N): H 8.235 8.235 8.533 -0.298 RESID 79 (K): HA 4.592 4.592 4.233 0.359 RESID 79 (K): H 7.039 7.039 7.988 -0.949 RESID 80 (T): HA 4.427 4.427 4.612 -0.185 RESID 80 (T): H 8.483 8.483 8.111 0.372 RESID 81 (C): HA 4.635 4.635 4.407 0.228 RESID 81 (C): H 8.835 8.835 9.006 -0.171 N HA C CA CB H RESID 12 (S): ----- 0.504 ----- ----- ----- -0.191 RESID 13 (I): ----- 0.208 ----- ----- ----- 0.193 RESID 14 (E): ----- -0.051 ----- ----- ----- -0.228 RESID 15 (G): ----- ----- ----- ----- ----- 0.365 RESID 16 (R): ----- 0.059 ----- ----- ----- -0.204 RESID 17 (K): ----- -0.091 ----- ----- ----- 0.816 RESID 18 (E): ----- 0.486 ----- ----- ----- -1.036 RESID 19 (G): ----- ----- ----- ----- ----- 0.069 RESID 20 (Y): ----- 0.538 ----- ----- ----- 0.802 RESID 21 (L): ----- -0.085 ----- ----- ----- -0.872 RESID 22 (V): ----- 1.300 ----- ----- ----- -0.501 RESID 23 (S): ----- 0.109 ----- ----- ----- -0.140 RESID 24 (K): ----- -0.229 ----- ----- ----- 0.458 RESID 25 (S): ----- 0.171 ----- ----- ----- -0.151 RESID 26 (T): ----- 0.080 ----- ----- ----- -0.188 RESID 27 (G): ----- ----- ----- ----- ----- 0.142 RESID 28 (C): ----- 0.050 ----- ----- ----- -0.391 RESID 29 (K): ----- 0.001 ----- ----- ----- 0.001 RESID 31 (E): ----- 0.456 ----- ----- ----- 0.313 RESID 32 (C): ----- 0.290 ----- ----- ----- -0.323 RESID 33 (L): ----- ----- ----- ----- ----- 0.029 RESID 34 (K): ----- ----- ----- ----- ----- 0.722 RESID 35 (L): ----- -0.457 ----- ----- ----- -0.308 RESID 36 (G): ----- ----- ----- ----- ----- 0.343 RESID 37 (D): ----- 0.027 ----- ----- ----- 0.263 RESID 38 (N): ----- -0.003 ----- ----- ----- 1.131 RESID 39 (D): ----- -0.350 ----- ----- ----- 0.193 RESID 40 (Y): ----- 0.123 ----- ----- ----- 0.384 RESID 41 (C): ----- 0.191 ----- ----- ----- -0.504 RESID 42 (L): ----- -0.189 ----- ----- ----- -0.188 RESID 43 (R): ----- -0.324 ----- ----- ----- 1.007 RESID 44 (E): ----- -0.062 ----- ----- ----- 0.138 RESID 45 (C): ----- 0.111 ----- ----- ----- 0.957 RESID 46 (K): ----- ----- ----- ----- ----- -0.019 RESID 47 (Q): ----- -0.361 ----- ----- ----- 0.585 RESID 48 (Q): ----- -0.112 ----- ----- ----- -0.569 RESID 49 (Y): ----- 0.194 ----- ----- ----- 0.459 RESID 50 (G): ----- ----- ----- ----- ----- -0.433 RESID 51 (K): ----- -0.074 ----- ----- ----- 0.416 RESID 52 (S): ----- 0.437 ----- ----- ----- -0.081 RESID 53 (S): ----- 0.320 ----- ----- ----- 0.244 RESID 54 (G): ----- ----- ----- ----- ----- -0.387 RESID 55 (G): ----- ----- ----- ----- ----- -0.059 RESID 56 (Y): ----- -0.061 ----- ----- ----- 0.443 RESID 57 (C): ----- 0.447 ----- ----- ----- 0.100 RESID 58 (Y): ----- 0.659 ----- ----- ----- 1.359 RESID 59 (A): ----- -0.564 ----- ----- ----- 0.559 RESID 60 (F): ----- -0.204 ----- ----- ----- ----- RESID 61 (A): ----- 1.002 ----- ----- ----- 0.303 RESID 62 (C): ----- 0.964 ----- ----- ----- 0.045 RESID 63 (W): ----- 0.111 ----- ----- ----- 0.813 RESID 64 (C): ----- 0.988 ----- ----- ----- 1.302 RESID 65 (T): ----- -0.031 ----- ----- ----- -1.040 RESID 66 (H): ----- -0.788 ----- ----- ----- 0.597 RESID 67 (L): ----- -0.353 ----- ----- ----- 0.695 RESID 68 (Y): ----- 0.005 ----- ----- ----- -0.322 RESID 69 (E): ----- -0.178 ----- ----- ----- 0.150 RESID 70 (Q): ----- 0.153 ----- ----- ----- -0.188 RESID 71 (A): ----- 1.379 ----- ----- ----- 0.325 RESID 72 (V): ----- -0.001 ----- ----- ----- 0.479 RESID 73 (V): ----- 0.161 ----- ----- ----- 0.251 RESID 74 (W): ----- -0.850 ----- ----- ----- 0.160 RESID 76 (L): ----- -2.526 ----- ----- ----- ----- RESID 77 (P): ----- -0.090 ----- ----- ----- ----- RESID 78 (N): ----- -0.215 ----- ----- ----- -0.298 RESID 79 (K): ----- 0.359 ----- ----- ----- -0.949 RESID 80 (T): ----- -0.185 ----- ----- ----- 0.372 RESID 81 (C): ----- 0.228 ----- ----- ----- -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.586 ppm Count: 72 Average Difference: -0.056 +/- 0.588 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: 0.538 ppm Count: 65 Average Difference: -0.127 +/- 0.527 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.493 0.187 RESID 12 (S): H 8.268 8.268 8.279 -0.011 RESID 13 (I): HA 4.222 4.222 4.169 0.053 RESID 13 (I): H 8.220 8.220 7.639 0.581 RESID 14 (E): HA 4.352 4.352 4.277 0.075 RESID 14 (E): H 8.365 8.365 8.648 -0.283 RESID 15 (G): H 8.300 8.300 8.589 -0.289 RESID 16 (R): HA 4.556 4.556 4.519 0.037 RESID 16 (R): H 8.200 8.200 8.334 -0.134 RESID 17 (K): HA 4.337 4.337 4.522 -0.185 RESID 17 (K): H 8.446 8.446 7.910 0.536 RESID 18 (E): HA 4.644 4.644 4.088 0.556 RESID 18 (E): H 7.534 7.534 8.579 -1.045 RESID 19 (G): H 7.245 7.245 6.962 0.283 RESID 20 (Y): HA 4.926 4.926 4.483 0.443 RESID 20 (Y): H 9.101 9.101 8.159 0.942 RESID 21 (L): HA 4.621 4.621 4.257 0.364 RESID 21 (L): H 7.703 7.703 8.465 -0.762 RESID 22 (V): HA 5.228 5.228 3.949 1.279 RESID 22 (V): H 7.049 7.049 7.426 -0.377 RESID 23 (S): HA 4.870 4.870 4.804 0.066 RESID 23 (S): H 8.356 8.356 8.559 -0.203 RESID 24 (K): HA 4.083 4.083 4.328 -0.245 RESID 24 (K): H 9.212 9.212 8.704 0.508 RESID 25 (S): HA 4.440 4.440 4.259 0.181 RESID 25 (S): H 8.024 8.024 8.108 -0.084 RESID 26 (T): HA 4.513 4.513 4.385 0.128 RESID 26 (T): H 7.595 7.595 7.945 -0.350 RESID 27 (G): H 8.388 8.388 8.199 0.189 RESID 28 (C): HA 4.951 4.951 4.941 0.011 RESID 28 (C): H 8.131 8.131 8.363 -0.232 RESID 29 (K): HA 4.583 4.583 4.604 -0.021 RESID 29 (K): H 8.302 8.302 8.099 0.203 RESID 31 (E): HA 4.657 4.657 4.733 -0.076 RESID 31 (E): H 8.299 8.299 8.568 -0.269 RESID 32 (C): HA 4.831 4.831 4.878 -0.047 RESID 32 (C): H 8.157 8.157 8.784 -0.627 RESID 33 (L): H 8.495 8.495 8.713 -0.218 RESID 34 (K): H 8.445 8.445 7.960 0.485 RESID 35 (L): HA 3.627 3.627 4.412 -0.785 RESID 35 (L): H 8.229 8.229 8.340 -0.111 RESID 36 (G): H 9.039 9.039 7.784 1.255 RESID 37 (D): HA 4.620 4.620 4.648 -0.028 RESID 37 (D): H 8.511 8.511 8.219 0.292 RESID 38 (N): HA 4.831 4.831 4.809 0.022 RESID 38 (N): H 9.114 9.114 8.456 0.658 RESID 39 (D): HA 4.526 4.526 4.724 -0.198 RESID 39 (D): H 9.019 9.019 8.742 0.277 RESID 40 (Y): HA 4.336 4.336 4.194 0.142 RESID 40 (Y): H 8.036 8.036 8.071 -0.035 RESID 41 (C): HA 4.213 4.213 4.176 0.037 RESID 41 (C): H 8.164 8.164 7.769 0.395 RESID 42 (L): HA 3.714 3.714 4.208 -0.494 RESID 42 (L): H 8.236 8.236 7.318 0.918 RESID 43 (R): HA 3.864 3.864 4.406 -0.542 RESID 43 (R): H 8.018 8.018 7.638 0.380 RESID 44 (E): HA 3.869 3.869 4.423 -0.554 RESID 44 (E): H 8.325 8.325 7.809 0.516 RESID 45 (C): HA 4.338 4.338 4.608 -0.270 RESID 45 (C): H 8.666 8.666 7.496 1.170 RESID 46 (K): H 7.959 7.959 7.883 0.076 RESID 47 (Q): HA 3.904 3.904 4.123 -0.219 RESID 47 (Q): H 8.230 8.230 7.970 0.260 RESID 48 (Q): HA 4.108 4.108 3.952 0.156 RESID 48 (Q): H 7.614 7.614 8.368 -0.754 RESID 49 (Y): HA 4.955 4.955 4.613 0.342 RESID 49 (Y): H 8.260 8.260 7.770 0.490 RESID 50 (G): H 7.705 7.705 7.351 0.354 RESID 51 (K): HA 3.883 3.883 4.015 -0.132 RESID 51 (K): H 8.621 8.621 8.482 0.139 RESID 52 (S): HA 4.510 4.510 4.152 0.358 RESID 52 (S): H 8.436 8.436 8.530 -0.094 RESID 53 (S): HA 4.637 4.637 4.237 0.400 RESID 53 (S): H 7.884 7.884 7.562 0.322 RESID 54 (G): H 7.890 7.890 7.652 0.238 RESID 55 (G): H 7.893 7.893 8.002 -0.109 RESID 56 (Y): HA 4.818 4.818 4.840 -0.022 RESID 56 (Y): H 8.939 8.939 8.572 0.367 RESID 57 (C): HA 5.202 5.202 4.921 0.281 RESID 57 (C): H 9.281 9.281 9.267 0.014 RESID 58 (Y): HA 4.930 4.930 4.258 0.672 RESID 58 (Y): H 9.406 9.406 7.950 1.456 RESID 59 (A): HA 3.434 3.434 3.977 -0.543 RESID 59 (A): H 8.977 8.977 8.374 0.603 RESID 60 (F): HA 4.109 4.109 4.464 -0.355 RESID 61 (A): HA 5.460 5.460 4.540 0.920 RESID 61 (A): H 8.089 8.089 7.785 0.304 RESID 62 (C): HA 5.270 5.270 4.408 0.862 RESID 62 (C): H 8.706 8.706 8.715 -0.009 RESID 63 (W): HA 4.623 4.623 4.537 0.086 RESID 63 (W): H 9.739 9.739 8.934 0.805 RESID 64 (C): HA 5.608 5.608 4.566 1.042 RESID 64 (C): H 8.649 8.649 7.405 1.244 RESID 65 (T): HA 4.591 4.591 4.413 0.178 RESID 65 (T): H 7.937 7.937 8.874 -0.937 RESID 66 (H): HA 4.010 4.010 4.741 -0.731 RESID 66 (H): H 8.755 8.755 8.004 0.751 RESID 67 (L): HA 4.176 4.176 4.621 -0.445 RESID 67 (L): H 8.492 8.492 7.901 0.591 RESID 68 (Y): HA 4.548 4.548 4.520 0.028 RESID 68 (Y): H 7.880 7.880 8.521 -0.641 RESID 69 (E): HA 3.766 3.766 4.161 -0.395 RESID 69 (E): H 8.787 8.787 8.605 0.182 RESID 70 (Q): HA 4.256 4.256 4.448 -0.192 RESID 70 (Q): H 7.925 7.925 8.420 -0.495 RESID 71 (A): HA 4.045 4.045 4.704 -0.659 RESID 71 (A): H 7.490 7.490 7.571 -0.081 RESID 72 (V): HA 4.148 4.148 4.199 -0.051 RESID 72 (V): H 8.532 8.532 8.357 0.175 RESID 73 (V): HA 4.616 4.616 4.479 0.137 RESID 73 (V): H 8.092 8.092 7.705 0.387 RESID 74 (W): HA 4.097 4.097 4.677 -0.580 RESID 74 (W): H 8.500 8.500 8.286 0.214 RESID 76 (L): HA 1.829 1.829 4.574 -2.745 RESID 77 (P): HA 4.199 4.199 4.506 -0.307 RESID 78 (N): HA 4.635 4.635 4.570 0.065 RESID 78 (N): H 8.235 8.235 8.784 -0.549 RESID 79 (K): HA 4.592 4.592 4.551 0.041 RESID 79 (K): H 7.039 7.039 7.686 -0.647 RESID 80 (T): HA 4.427 4.427 4.678 -0.251 RESID 80 (T): H 8.483 8.483 8.079 0.404 RESID 81 (C): HA 4.635 4.635 4.574 0.061 RESID 81 (C): H 8.835 8.835 8.993 -0.158 N HA C CA CB H RESID 12 (S): ----- 0.187 ----- ----- ----- -0.011 RESID 13 (I): ----- 0.053 ----- ----- ----- 0.581 RESID 14 (E): ----- 0.075 ----- ----- ----- -0.283 RESID 15 (G): ----- ----- ----- ----- ----- -0.289 RESID 16 (R): ----- 0.037 ----- ----- ----- -0.134 RESID 17 (K): ----- -0.185 ----- ----- ----- 0.536 RESID 18 (E): ----- 0.556 ----- ----- ----- -1.045 RESID 19 (G): ----- ----- ----- ----- ----- 0.283 RESID 20 (Y): ----- 0.443 ----- ----- ----- 0.942 RESID 21 (L): ----- 0.364 ----- ----- ----- -0.762 RESID 22 (V): ----- 1.279 ----- ----- ----- -0.377 RESID 23 (S): ----- 0.066 ----- ----- ----- -0.203 RESID 24 (K): ----- -0.245 ----- ----- ----- 0.508 RESID 25 (S): ----- 0.181 ----- ----- ----- -0.084 RESID 26 (T): ----- 0.128 ----- ----- ----- -0.350 RESID 27 (G): ----- ----- ----- ----- ----- 0.189 RESID 28 (C): ----- 0.011 ----- ----- ----- -0.232 RESID 29 (K): ----- -0.021 ----- ----- ----- 0.203 RESID 31 (E): ----- -0.076 ----- ----- ----- -0.269 RESID 32 (C): ----- -0.047 ----- ----- ----- -0.627 RESID 33 (L): ----- ----- ----- ----- ----- -0.218 RESID 34 (K): ----- ----- ----- ----- ----- 0.485 RESID 35 (L): ----- -0.785 ----- ----- ----- -0.111 RESID 36 (G): ----- ----- ----- ----- ----- 1.255 RESID 37 (D): ----- -0.028 ----- ----- ----- 0.292 RESID 38 (N): ----- 0.022 ----- ----- ----- 0.658 RESID 39 (D): ----- -0.198 ----- ----- ----- 0.277 RESID 40 (Y): ----- 0.142 ----- ----- ----- -0.035 RESID 41 (C): ----- 0.037 ----- ----- ----- 0.395 RESID 42 (L): ----- -0.494 ----- ----- ----- 0.918 RESID 43 (R): ----- -0.542 ----- ----- ----- 0.380 RESID 44 (E): ----- -0.554 ----- ----- ----- 0.516 RESID 45 (C): ----- -0.270 ----- ----- ----- 1.170 RESID 46 (K): ----- ----- ----- ----- ----- 0.076 RESID 47 (Q): ----- -0.219 ----- ----- ----- 0.260 RESID 48 (Q): ----- 0.156 ----- ----- ----- -0.754 RESID 49 (Y): ----- 0.342 ----- ----- ----- 0.490 RESID 50 (G): ----- ----- ----- ----- ----- 0.354 RESID 51 (K): ----- -0.132 ----- ----- ----- 0.139 RESID 52 (S): ----- 0.358 ----- ----- ----- -0.094 RESID 53 (S): ----- 0.400 ----- ----- ----- 0.322 RESID 54 (G): ----- ----- ----- ----- ----- 0.238 RESID 55 (G): ----- ----- ----- ----- ----- -0.109 RESID 56 (Y): ----- -0.022 ----- ----- ----- 0.367 RESID 57 (C): ----- 0.281 ----- ----- ----- 0.014 RESID 58 (Y): ----- 0.672 ----- ----- ----- 1.456 RESID 59 (A): ----- -0.543 ----- ----- ----- 0.603 RESID 60 (F): ----- -0.355 ----- ----- ----- ----- RESID 61 (A): ----- 0.920 ----- ----- ----- 0.304 RESID 62 (C): ----- 0.862 ----- ----- ----- -0.009 RESID 63 (W): ----- 0.086 ----- ----- ----- 0.805 RESID 64 (C): ----- 1.042 ----- ----- ----- 1.244 RESID 65 (T): ----- 0.178 ----- ----- ----- -0.937 RESID 66 (H): ----- -0.731 ----- ----- ----- 0.751 RESID 67 (L): ----- -0.445 ----- ----- ----- 0.591 RESID 68 (Y): ----- 0.028 ----- ----- ----- -0.641 RESID 69 (E): ----- -0.395 ----- ----- ----- 0.182 RESID 70 (Q): ----- -0.192 ----- ----- ----- -0.495 RESID 71 (A): ----- -0.659 ----- ----- ----- -0.081 RESID 72 (V): ----- -0.051 ----- ----- ----- 0.175 RESID 73 (V): ----- 0.137 ----- ----- ----- 0.387 RESID 74 (W): ----- -0.580 ----- ----- ----- 0.214 RESID 76 (L): ----- -2.745 ----- ----- ----- ----- RESID 77 (P): ----- -0.307 ----- ----- ----- ----- RESID 78 (N): ----- 0.065 ----- ----- ----- -0.549 RESID 79 (K): ----- 0.041 ----- ----- ----- -0.647 RESID 80 (T): ----- -0.251 ----- ----- ----- 0.404 RESID 81 (C): ----- 0.061 ----- ----- ----- -0.158 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.580 ppm Count: 72 Average Difference: 0.031 +/- 0.583 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: 65 Average Difference: -0.146 +/- 0.534 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.594 0.086 RESID 12 (S): H 8.268 8.268 8.300 -0.032 RESID 13 (I): HA 4.222 4.222 4.247 -0.025 RESID 13 (I): H 8.220 8.220 7.862 0.358 RESID 14 (E): HA 4.352 4.352 4.350 0.002 RESID 14 (E): H 8.365 8.365 8.551 -0.186 RESID 15 (G): H 8.300 8.300 8.149 0.151 RESID 16 (R): HA 4.556 4.556 4.678 -0.122 RESID 16 (R): H 8.200 8.200 8.128 0.072 RESID 17 (K): HA 4.337 4.337 4.482 -0.145 RESID 17 (K): H 8.446 8.446 7.869 0.577 RESID 18 (E): HA 4.644 4.644 3.838 0.806 RESID 18 (E): H 7.534 7.534 8.692 -1.158 RESID 19 (G): H 7.245 7.245 7.672 -0.427 RESID 20 (Y): HA 4.926 4.926 4.658 0.268 RESID 20 (Y): H 9.101 9.101 8.393 0.708 RESID 21 (L): HA 4.621 4.621 4.811 -0.190 RESID 21 (L): H 7.703 7.703 8.655 -0.952 RESID 22 (V): HA 5.228 5.228 3.864 1.364 RESID 22 (V): H 7.049 7.049 7.912 -0.863 RESID 23 (S): HA 4.870 4.870 4.761 0.109 RESID 23 (S): H 8.356 8.356 7.913 0.443 RESID 24 (K): HA 4.083 4.083 4.226 -0.143 RESID 24 (K): H 9.212 9.212 8.780 0.432 RESID 25 (S): HA 4.440 4.440 4.325 0.115 RESID 25 (S): H 8.024 8.024 8.575 -0.551 RESID 26 (T): HA 4.513 4.513 4.499 0.014 RESID 26 (T): H 7.595 7.595 7.702 -0.107 RESID 27 (G): H 8.388 8.388 8.507 -0.119 RESID 28 (C): HA 4.951 4.951 4.837 0.114 RESID 28 (C): H 8.131 8.131 7.791 0.340 RESID 29 (K): HA 4.583 4.583 3.967 0.616 RESID 29 (K): H 8.302 8.302 8.081 0.221 RESID 31 (E): HA 4.657 4.657 4.078 0.579 RESID 31 (E): H 8.299 8.299 7.823 0.476 RESID 32 (C): HA 4.831 4.831 4.405 0.426 RESID 32 (C): H 8.157 8.157 8.512 -0.355 RESID 33 (L): H 8.495 8.495 8.561 -0.066 RESID 34 (K): H 8.445 8.445 8.046 0.399 RESID 35 (L): HA 3.627 3.627 4.363 -0.736 RESID 35 (L): H 8.229 8.229 8.362 -0.133 RESID 36 (G): H 9.039 9.039 9.043 -0.004 RESID 37 (D): HA 4.620 4.620 4.643 -0.023 RESID 37 (D): H 8.511 8.511 8.094 0.417 RESID 38 (N): HA 4.831 4.831 4.754 0.077 RESID 38 (N): H 9.114 9.114 8.148 0.966 RESID 39 (D): HA 4.526 4.526 4.708 -0.182 RESID 39 (D): H 9.019 9.019 8.665 0.354 RESID 40 (Y): HA 4.336 4.336 4.343 -0.007 RESID 40 (Y): H 8.036 8.036 8.247 -0.211 RESID 41 (C): HA 4.213 4.213 4.188 0.025 RESID 41 (C): H 8.164 8.164 8.579 -0.415 RESID 42 (L): HA 3.714 3.714 4.013 -0.299 RESID 42 (L): H 8.236 8.236 7.588 0.648 RESID 43 (R): HA 3.864 3.864 3.842 0.022 RESID 43 (R): H 8.018 8.018 7.449 0.569 RESID 44 (E): HA 3.869 3.869 4.048 -0.179 RESID 44 (E): H 8.325 8.325 7.727 0.598 RESID 45 (C): HA 4.338 4.338 4.691 -0.353 RESID 45 (C): H 8.666 8.666 7.538 1.128 RESID 46 (K): H 7.959 7.959 7.612 0.347 RESID 47 (Q): HA 3.904 3.904 3.961 -0.057 RESID 47 (Q): H 8.230 8.230 7.726 0.504 RESID 48 (Q): HA 4.108 4.108 3.929 0.179 RESID 48 (Q): H 7.614 7.614 8.081 -0.467 RESID 49 (Y): HA 4.955 4.955 4.399 0.556 RESID 49 (Y): H 8.260 8.260 7.574 0.686 RESID 50 (G): H 7.705 7.705 8.281 -0.576 RESID 51 (K): HA 3.883 3.883 4.514 -0.631 RESID 51 (K): H 8.621 8.621 8.126 0.495 RESID 52 (S): HA 4.510 4.510 4.230 0.280 RESID 52 (S): H 8.436 8.436 8.621 -0.185 RESID 53 (S): HA 4.637 4.637 4.746 -0.109 RESID 53 (S): H 7.884 7.884 7.841 0.043 RESID 54 (G): H 7.890 7.890 7.745 0.145 RESID 55 (G): H 7.893 7.893 8.030 -0.137 RESID 56 (Y): HA 4.818 4.818 4.836 -0.018 RESID 56 (Y): H 8.939 8.939 8.394 0.545 RESID 57 (C): HA 5.202 5.202 4.661 0.541 RESID 57 (C): H 9.281 9.281 9.338 -0.057 RESID 58 (Y): HA 4.930 4.930 4.382 0.548 RESID 58 (Y): H 9.406 9.406 8.113 1.293 RESID 59 (A): HA 3.434 3.434 4.038 -0.604 RESID 59 (A): H 8.977 8.977 8.436 0.541 RESID 60 (F): HA 4.109 4.109 4.364 -0.255 RESID 61 (A): HA 5.460 5.460 4.533 0.927 RESID 61 (A): H 8.089 8.089 8.007 0.082 RESID 62 (C): HA 5.270 5.270 4.303 0.967 RESID 62 (C): H 8.706 8.706 8.774 -0.068 RESID 63 (W): HA 4.623 4.623 4.435 0.188 RESID 63 (W): H 9.739 9.739 8.346 1.393 RESID 64 (C): HA 5.608 5.608 4.696 0.912 RESID 64 (C): H 8.649 8.649 7.547 1.102 RESID 65 (T): HA 4.591 4.591 4.529 0.062 RESID 65 (T): H 7.937 7.937 8.088 -0.151 RESID 66 (H): HA 4.010 4.010 4.174 -0.164 RESID 66 (H): H 8.755 8.755 8.603 0.152 RESID 67 (L): HA 4.176 4.176 4.343 -0.167 RESID 67 (L): H 8.492 8.492 7.237 1.255 RESID 68 (Y): HA 4.548 4.548 4.103 0.445 RESID 68 (Y): H 7.880 7.880 8.500 -0.620 RESID 69 (E): HA 3.766 3.766 4.262 -0.496 RESID 69 (E): H 8.787 8.787 7.974 0.813 RESID 70 (Q): HA 4.256 4.256 4.301 -0.045 RESID 70 (Q): H 7.925 7.925 8.124 -0.199 RESID 71 (A): HA 4.045 4.045 4.325 -0.280 RESID 71 (A): H 7.490 7.490 7.773 -0.283 RESID 72 (V): HA 4.148 4.148 4.183 -0.035 RESID 72 (V): H 8.532 8.532 8.103 0.429 RESID 73 (V): HA 4.616 4.616 4.433 0.183 RESID 73 (V): H 8.092 8.092 7.863 0.229 RESID 74 (W): HA 4.097 4.097 4.911 -0.814 RESID 74 (W): H 8.500 8.500 8.294 0.206 RESID 76 (L): HA 1.829 1.829 4.014 -2.185 RESID 77 (P): HA 4.199 4.199 4.311 -0.112 RESID 78 (N): HA 4.635 4.635 4.802 -0.167 RESID 78 (N): H 8.235 8.235 8.389 -0.154 RESID 79 (K): HA 4.592 4.592 4.427 0.165 RESID 79 (K): H 7.039 7.039 8.102 -1.063 RESID 80 (T): HA 4.427 4.427 4.480 -0.053 RESID 80 (T): H 8.483 8.483 8.369 0.114 RESID 81 (C): HA 4.635 4.635 5.070 -0.435 RESID 81 (C): H 8.835 8.835 8.741 0.094 N HA C CA CB H RESID 12 (S): ----- 0.086 ----- ----- ----- -0.032 RESID 13 (I): ----- -0.025 ----- ----- ----- 0.358 RESID 14 (E): ----- 0.002 ----- ----- ----- -0.186 RESID 15 (G): ----- ----- ----- ----- ----- 0.151 RESID 16 (R): ----- -0.122 ----- ----- ----- 0.072 RESID 17 (K): ----- -0.145 ----- ----- ----- 0.577 RESID 18 (E): ----- 0.806 ----- ----- ----- -1.158 RESID 19 (G): ----- ----- ----- ----- ----- -0.427 RESID 20 (Y): ----- 0.268 ----- ----- ----- 0.708 RESID 21 (L): ----- -0.190 ----- ----- ----- -0.952 RESID 22 (V): ----- 1.364 ----- ----- ----- -0.863 RESID 23 (S): ----- 0.109 ----- ----- ----- 0.443 RESID 24 (K): ----- -0.143 ----- ----- ----- 0.432 RESID 25 (S): ----- 0.115 ----- ----- ----- -0.551 RESID 26 (T): ----- 0.014 ----- ----- ----- -0.107 RESID 27 (G): ----- ----- ----- ----- ----- -0.119 RESID 28 (C): ----- 0.114 ----- ----- ----- 0.340 RESID 29 (K): ----- 0.616 ----- ----- ----- 0.221 RESID 31 (E): ----- 0.579 ----- ----- ----- 0.476 RESID 32 (C): ----- 0.426 ----- ----- ----- -0.355 RESID 33 (L): ----- ----- ----- ----- ----- -0.066 RESID 34 (K): ----- ----- ----- ----- ----- 0.399 RESID 35 (L): ----- -0.736 ----- ----- ----- -0.133 RESID 36 (G): ----- ----- ----- ----- ----- -0.004 RESID 37 (D): ----- -0.023 ----- ----- ----- 0.417 RESID 38 (N): ----- 0.077 ----- ----- ----- 0.966 RESID 39 (D): ----- -0.182 ----- ----- ----- 0.354 RESID 40 (Y): ----- -0.007 ----- ----- ----- -0.211 RESID 41 (C): ----- 0.025 ----- ----- ----- -0.415 RESID 42 (L): ----- -0.299 ----- ----- ----- 0.648 RESID 43 (R): ----- 0.022 ----- ----- ----- 0.569 RESID 44 (E): ----- -0.179 ----- ----- ----- 0.598 RESID 45 (C): ----- -0.353 ----- ----- ----- 1.128 RESID 46 (K): ----- ----- ----- ----- ----- 0.347 RESID 47 (Q): ----- -0.057 ----- ----- ----- 0.504 RESID 48 (Q): ----- 0.179 ----- ----- ----- -0.467 RESID 49 (Y): ----- 0.556 ----- ----- ----- 0.686 RESID 50 (G): ----- ----- ----- ----- ----- -0.576 RESID 51 (K): ----- -0.631 ----- ----- ----- 0.495 RESID 52 (S): ----- 0.280 ----- ----- ----- -0.185 RESID 53 (S): ----- -0.109 ----- ----- ----- 0.043 RESID 54 (G): ----- ----- ----- ----- ----- 0.145 RESID 55 (G): ----- ----- ----- ----- ----- -0.137 RESID 56 (Y): ----- -0.018 ----- ----- ----- 0.545 RESID 57 (C): ----- 0.541 ----- ----- ----- -0.057 RESID 58 (Y): ----- 0.548 ----- ----- ----- 1.293 RESID 59 (A): ----- -0.604 ----- ----- ----- 0.541 RESID 60 (F): ----- -0.255 ----- ----- ----- ----- RESID 61 (A): ----- 0.927 ----- ----- ----- 0.082 RESID 62 (C): ----- 0.967 ----- ----- ----- -0.068 RESID 63 (W): ----- 0.188 ----- ----- ----- 1.393 RESID 64 (C): ----- 0.912 ----- ----- ----- 1.102 RESID 65 (T): ----- 0.062 ----- ----- ----- -0.151 RESID 66 (H): ----- -0.164 ----- ----- ----- 0.152 RESID 67 (L): ----- -0.167 ----- ----- ----- 1.255 RESID 68 (Y): ----- 0.445 ----- ----- ----- -0.620 RESID 69 (E): ----- -0.496 ----- ----- ----- 0.813 RESID 70 (Q): ----- -0.045 ----- ----- ----- -0.199 RESID 71 (A): ----- -0.280 ----- ----- ----- -0.283 RESID 72 (V): ----- -0.035 ----- ----- ----- 0.429 RESID 73 (V): ----- 0.183 ----- ----- ----- 0.229 RESID 74 (W): ----- -0.814 ----- ----- ----- 0.206 RESID 76 (L): ----- -2.185 ----- ----- ----- ----- RESID 77 (P): ----- -0.112 ----- ----- ----- ----- RESID 78 (N): ----- -0.167 ----- ----- ----- -0.154 RESID 79 (K): ----- 0.165 ----- ----- ----- -1.063 RESID 80 (T): ----- -0.053 ----- ----- ----- 0.114 RESID 81 (C): ----- -0.435 ----- ----- ----- 0.094 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: 72 Average Difference: 0.002 +/- 0.570 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: 0.566 ppm Count: 65 Average Difference: -0.151 +/- 0.550 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 12 (S): HA 4.680 4.680 4.445 0.235 RESID 12 (S): H 8.268 8.268 8.235 0.033 RESID 13 (I): HA 4.222 4.222 4.021 0.201 RESID 13 (I): H 8.220 8.220 7.761 0.459 RESID 14 (E): HA 4.352 4.352 4.455 -0.103 RESID 14 (E): H 8.365 8.365 8.299 0.066 RESID 15 (G): H 8.300 8.300 8.343 -0.043 RESID 16 (R): HA 4.556 4.556 4.061 0.495 RESID 16 (R): H 8.200 8.200 7.596 0.604 RESID 17 (K): HA 4.337 4.337 4.173 0.164 RESID 17 (K): H 8.446 8.446 8.128 0.318 RESID 18 (E): HA 4.644 4.644 5.034 -0.390 RESID 18 (E): H 7.534 7.534 8.428 -0.894 RESID 19 (G): H 7.245 7.245 7.515 -0.270 RESID 20 (Y): HA 4.926 4.926 4.975 -0.049 RESID 20 (Y): H 9.101 9.101 8.392 0.709 RESID 21 (L): HA 4.621 4.621 4.725 -0.104 RESID 21 (L): H 7.703 7.703 8.759 -1.056 RESID 22 (V): HA 5.228 5.228 3.984 1.244 RESID 22 (V): H 7.049 7.049 7.848 -0.799 RESID 23 (S): HA 4.870 4.870 4.887 -0.017 RESID 23 (S): H 8.356 8.356 7.645 0.711 RESID 24 (K): HA 4.083 4.083 4.277 -0.194 RESID 24 (K): H 9.212 9.212 8.726 0.486 RESID 25 (S): HA 4.440 4.440 4.521 -0.081 RESID 25 (S): H 8.024 8.024 7.870 0.154 RESID 26 (T): HA 4.513 4.513 4.602 -0.089 RESID 26 (T): H 7.595 7.595 7.700 -0.105 RESID 27 (G): H 8.388 8.388 8.449 -0.061 RESID 28 (C): HA 4.951 4.951 4.925 0.026 RESID 28 (C): H 8.131 8.131 7.639 0.492 RESID 29 (K): HA 4.583 4.583 4.648 -0.065 RESID 29 (K): H 8.302 8.302 8.349 -0.047 RESID 31 (E): HA 4.657 4.657 4.545 0.112 RESID 31 (E): H 8.299 8.299 7.886 0.413 RESID 32 (C): HA 4.831 4.831 4.935 -0.104 RESID 32 (C): H 8.157 8.157 8.569 -0.412 RESID 33 (L): H 8.495 8.495 8.603 -0.108 RESID 34 (K): H 8.445 8.445 7.800 0.645 RESID 35 (L): HA 3.627 3.627 4.469 -0.842 RESID 35 (L): H 8.229 8.229 8.493 -0.264 RESID 36 (G): H 9.039 9.039 8.323 0.716 RESID 37 (D): HA 4.620 4.620 4.745 -0.125 RESID 37 (D): H 8.511 8.511 8.451 0.060 RESID 38 (N): HA 4.831 4.831 4.926 -0.095 RESID 38 (N): H 9.114 9.114 7.969 1.145 RESID 39 (D): HA 4.526 4.526 4.603 -0.077 RESID 39 (D): H 9.019 9.019 8.615 0.404 RESID 40 (Y): HA 4.336 4.336 4.143 0.193 RESID 40 (Y): H 8.036 8.036 8.150 -0.114 RESID 41 (C): HA 4.213 4.213 4.366 -0.153 RESID 41 (C): H 8.164 8.164 8.500 -0.336 RESID 42 (L): HA 3.714 3.714 4.172 -0.458 RESID 42 (L): H 8.236 8.236 7.787 0.449 RESID 43 (R): HA 3.864 3.864 4.296 -0.432 RESID 43 (R): H 8.018 8.018 7.364 0.654 RESID 44 (E): HA 3.869 3.869 4.127 -0.258 RESID 44 (E): H 8.325 8.325 7.590 0.735 RESID 45 (C): HA 4.338 4.338 4.212 0.126 RESID 45 (C): H 8.666 8.666 7.378 1.288 RESID 46 (K): H 7.959 7.959 7.957 0.002 RESID 47 (Q): HA 3.904 3.904 4.231 -0.327 RESID 47 (Q): H 8.230 8.230 7.904 0.326 RESID 48 (Q): HA 4.108 4.108 3.865 0.243 RESID 48 (Q): H 7.614 7.614 8.334 -0.720 RESID 49 (Y): HA 4.955 4.955 4.372 0.583 RESID 49 (Y): H 8.260 8.260 7.295 0.965 RESID 50 (G): H 7.705 7.705 8.170 -0.465 RESID 51 (K): HA 3.883 3.883 4.495 -0.612 RESID 51 (K): H 8.621 8.621 8.242 0.379 RESID 52 (S): HA 4.510 4.510 4.542 -0.032 RESID 52 (S): H 8.436 8.436 8.212 0.224 RESID 53 (S): HA 4.637 4.637 4.601 0.036 RESID 53 (S): H 7.884 7.884 7.482 0.402 RESID 54 (G): H 7.890 7.890 8.234 -0.344 RESID 55 (G): H 7.893 7.893 8.015 -0.122 RESID 56 (Y): HA 4.818 4.818 4.823 -0.005 RESID 56 (Y): H 8.939 8.939 8.048 0.891 RESID 57 (C): HA 5.202 5.202 4.792 0.410 RESID 57 (C): H 9.281 9.281 9.137 0.144 RESID 58 (Y): HA 4.930 4.930 4.369 0.561 RESID 58 (Y): H 9.406 9.406 8.028 1.378 RESID 59 (A): HA 3.434 3.434 3.999 -0.565 RESID 59 (A): H 8.977 8.977 8.412 0.565 RESID 60 (F): HA 4.109 4.109 4.348 -0.239 RESID 61 (A): HA 5.460 5.460 4.511 0.949 RESID 61 (A): H 8.089 8.089 7.670 0.419 RESID 62 (C): HA 5.270 5.270 4.529 0.741 RESID 62 (C): H 8.706 8.706 8.354 0.352 RESID 63 (W): HA 4.623 4.623 4.890 -0.267 RESID 63 (W): H 9.739 9.739 8.577 1.162 RESID 64 (C): HA 5.608 5.608 4.374 1.234 RESID 64 (C): H 8.649 8.649 8.128 0.521 RESID 65 (T): HA 4.591 4.591 4.120 0.471 RESID 65 (T): H 7.937 7.937 8.664 -0.727 RESID 66 (H): HA 4.010 4.010 4.647 -0.637 RESID 66 (H): H 8.755 8.755 7.588 1.167 RESID 67 (L): HA 4.176 4.176 4.393 -0.217 RESID 67 (L): H 8.492 8.492 8.033 0.459 RESID 68 (Y): HA 4.548 4.548 4.572 -0.024 RESID 68 (Y): H 7.880 7.880 7.976 -0.096 RESID 69 (E): HA 3.766 3.766 4.053 -0.287 RESID 69 (E): H 8.787 8.787 8.766 0.021 RESID 70 (Q): HA 4.256 4.256 4.521 -0.265 RESID 70 (Q): H 7.925 7.925 8.313 -0.388 RESID 71 (A): HA 4.045 4.045 4.784 -0.739 RESID 71 (A): H 7.490 7.490 7.482 0.008 RESID 72 (V): HA 4.148 4.148 4.446 -0.298 RESID 72 (V): H 8.532 8.532 8.376 0.156 RESID 73 (V): HA 4.616 4.616 4.561 0.055 RESID 73 (V): H 8.092 8.092 7.908 0.184 RESID 74 (W): HA 4.097 4.097 4.993 -0.896 RESID 74 (W): H 8.500 8.500 8.589 -0.089 RESID 76 (L): HA 1.829 1.829 4.697 -2.868 RESID 77 (P): HA 4.199 4.199 4.173 0.026 RESID 78 (N): HA 4.635 4.635 4.807 -0.172 RESID 78 (N): H 8.235 8.235 8.325 -0.090 RESID 79 (K): HA 4.592 4.592 4.461 0.131 RESID 79 (K): H 7.039 7.039 7.475 -0.436 RESID 80 (T): HA 4.427 4.427 4.416 0.011 RESID 80 (T): H 8.483 8.483 7.852 0.631 RESID 81 (C): HA 4.635 4.635 3.936 0.699 RESID 81 (C): H 8.835 8.835 8.623 0.212 N HA C CA CB H RESID 12 (S): ----- 0.235 ----- ----- ----- 0.033 RESID 13 (I): ----- 0.201 ----- ----- ----- 0.459 RESID 14 (E): ----- -0.103 ----- ----- ----- 0.066 RESID 15 (G): ----- ----- ----- ----- ----- -0.043 RESID 16 (R): ----- 0.495 ----- ----- ----- 0.604 RESID 17 (K): ----- 0.164 ----- ----- ----- 0.318 RESID 18 (E): ----- -0.390 ----- ----- ----- -0.894 RESID 19 (G): ----- ----- ----- ----- ----- -0.270 RESID 20 (Y): ----- -0.049 ----- ----- ----- 0.709 RESID 21 (L): ----- -0.104 ----- ----- ----- -1.056 RESID 22 (V): ----- 1.244 ----- ----- ----- -0.799 RESID 23 (S): ----- -0.017 ----- ----- ----- 0.711 RESID 24 (K): ----- -0.194 ----- ----- ----- 0.486 RESID 25 (S): ----- -0.081 ----- ----- ----- 0.154 RESID 26 (T): ----- -0.089 ----- ----- ----- -0.105 RESID 27 (G): ----- ----- ----- ----- ----- -0.061 RESID 28 (C): ----- 0.026 ----- ----- ----- 0.492 RESID 29 (K): ----- -0.065 ----- ----- ----- -0.047 RESID 31 (E): ----- 0.112 ----- ----- ----- 0.413 RESID 32 (C): ----- -0.104 ----- ----- ----- -0.412 RESID 33 (L): ----- ----- ----- ----- ----- -0.108 RESID 34 (K): ----- ----- ----- ----- ----- 0.645 RESID 35 (L): ----- -0.842 ----- ----- ----- -0.264 RESID 36 (G): ----- ----- ----- ----- ----- 0.716 RESID 37 (D): ----- -0.125 ----- ----- ----- 0.060 RESID 38 (N): ----- -0.095 ----- ----- ----- 1.145 RESID 39 (D): ----- -0.077 ----- ----- ----- 0.404 RESID 40 (Y): ----- 0.193 ----- ----- ----- -0.114 RESID 41 (C): ----- -0.153 ----- ----- ----- -0.336 RESID 42 (L): ----- -0.458 ----- ----- ----- 0.449 RESID 43 (R): ----- -0.432 ----- ----- ----- 0.654 RESID 44 (E): ----- -0.258 ----- ----- ----- 0.735 RESID 45 (C): ----- 0.126 ----- ----- ----- 1.288 RESID 46 (K): ----- ----- ----- ----- ----- 0.002 RESID 47 (Q): ----- -0.327 ----- ----- ----- 0.326 RESID 48 (Q): ----- 0.243 ----- ----- ----- -0.720 RESID 49 (Y): ----- 0.583 ----- ----- ----- 0.965 RESID 50 (G): ----- ----- ----- ----- ----- -0.465 RESID 51 (K): ----- -0.612 ----- ----- ----- 0.379 RESID 52 (S): ----- -0.032 ----- ----- ----- 0.224 RESID 53 (S): ----- 0.036 ----- ----- ----- 0.402 RESID 54 (G): ----- ----- ----- ----- ----- -0.344 RESID 55 (G): ----- ----- ----- ----- ----- -0.122 RESID 56 (Y): ----- -0.005 ----- ----- ----- 0.891 RESID 57 (C): ----- 0.410 ----- ----- ----- 0.144 RESID 58 (Y): ----- 0.561 ----- ----- ----- 1.378 RESID 59 (A): ----- -0.565 ----- ----- ----- 0.565 RESID 60 (F): ----- -0.239 ----- ----- ----- ----- RESID 61 (A): ----- 0.949 ----- ----- ----- 0.419 RESID 62 (C): ----- 0.741 ----- ----- ----- 0.352 RESID 63 (W): ----- -0.267 ----- ----- ----- 1.162 RESID 64 (C): ----- 1.234 ----- ----- ----- 0.521 RESID 65 (T): ----- 0.471 ----- ----- ----- -0.727 RESID 66 (H): ----- -0.637 ----- ----- ----- 1.167 RESID 67 (L): ----- -0.217 ----- ----- ----- 0.459 RESID 68 (Y): ----- -0.024 ----- ----- ----- -0.096 RESID 69 (E): ----- -0.287 ----- ----- ----- 0.021 RESID 70 (Q): ----- -0.265 ----- ----- ----- -0.388 RESID 71 (A): ----- -0.739 ----- ----- ----- 0.008 RESID 72 (V): ----- -0.298 ----- ----- ----- 0.156 RESID 73 (V): ----- 0.055 ----- ----- ----- 0.184 RESID 74 (W): ----- -0.896 ----- ----- ----- -0.089 RESID 76 (L): ----- -2.868 ----- ----- ----- ----- RESID 77 (P): ----- 0.026 ----- ----- ----- ----- RESID 78 (N): ----- -0.172 ----- ----- ----- -0.090 RESID 79 (K): ----- 0.131 ----- ----- ----- -0.436 RESID 80 (T): ----- 0.011 ----- ----- ----- 0.631 RESID 81 (C): ----- 0.699 ----- ----- ----- 0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.618 ppm Count: 72 Average Difference: 0.055 +/- 0.620 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: 0.566 ppm Count: 65 Average Difference: -0.202 +/- 0.533 ppm