For BMRB entry 18357: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.200 0.579 RESID 2 (M): H 8.721 8.721 8.819 -0.098 RESID 3 (G): H 8.466 8.466 7.631 0.835 RESID 4 (K): HA 4.319 4.319 4.428 -0.109 RESID 4 (K): H 8.312 8.312 8.370 -0.058 RESID 5 (C): HA 4.582 4.582 4.763 -0.181 RESID 5 (C): H 8.745 8.745 7.256 1.489 RESID 6 (S): HA 4.505 4.505 4.444 0.061 RESID 6 (S): H 8.457 8.457 8.319 0.138 RESID 7 (V): HA 3.740 3.740 3.800 -0.060 RESID 7 (V): H 8.591 8.591 8.542 0.049 RESID 8 (L): HA 4.140 4.140 4.283 -0.143 RESID 8 (L): H 7.751 7.751 8.027 -0.276 RESID 9 (K): HA 4.104 4.104 4.136 -0.032 RESID 9 (K): H 7.834 7.834 8.382 -0.548 RESID 10 (K): HA 3.680 3.680 4.223 -0.543 RESID 10 (K): H 8.602 8.602 7.668 0.934 RESID 11 (V): HA 3.767 3.767 3.986 -0.219 RESID 11 (V): H 7.550 7.550 7.469 0.081 RESID 12 (A): HA 4.267 4.267 4.536 -0.269 RESID 12 (A): H 7.911 7.911 7.750 0.162 RESID 13 (C): HA 4.621 4.621 4.173 0.448 RESID 13 (C): H 8.379 8.379 7.959 0.420 RESID 14 (A): HA 4.043 4.043 4.154 -0.111 RESID 14 (A): H 7.595 7.595 8.438 -0.843 RESID 15 (A): HA 4.235 4.235 4.301 -0.066 RESID 15 (A): H 8.756 8.756 7.440 1.316 RESID 16 (A): HA 4.100 4.100 4.119 -0.019 RESID 16 (A): H 8.587 8.587 7.923 0.664 RESID 17 (I): HA 4.196 4.196 3.830 0.366 RESID 17 (I): H 8.505 8.505 8.522 -0.017 RESID 18 (A): HA 4.082 4.082 4.005 0.077 RESID 18 (A): H 8.304 8.304 7.552 0.752 RESID 19 (G): H 8.402 8.402 7.955 0.447 RESID 20 (A): HA 4.091 4.091 4.176 -0.085 RESID 20 (A): H 7.985 7.985 7.719 0.266 RESID 21 (V): HA 3.417 3.417 3.820 -0.403 RESID 21 (V): H 8.456 8.456 7.858 0.598 RESID 22 (A): HA 4.107 4.107 4.104 0.003 RESID 22 (A): H 7.878 7.878 8.146 -0.268 RESID 23 (A): HA 4.120 4.120 4.227 -0.107 RESID 23 (A): H 8.032 8.032 7.543 0.489 RESID 24 (C): HA 4.497 4.497 4.544 -0.047 RESID 24 (C): H 8.032 8.032 7.784 0.248 RESID 25 (G): H 7.977 7.977 8.612 -0.635 RESID 26 (G): H 8.098 8.098 7.620 0.478 RESID 27 (I): HA 3.847 3.847 4.150 -0.303 RESID 27 (I): H 8.317 8.317 8.286 0.031 RESID 28 (D): HA 4.848 4.848 4.917 -0.069 RESID 28 (D): H 7.216 7.216 8.311 -1.095 RESID 29 (L): HA 4.034 4.034 5.020 -0.986 RESID 29 (L): H 8.845 8.845 7.842 1.003 RESID 30 (P): HA 4.158 4.158 4.405 -0.247 RESID 31 (C): HA 4.172 4.172 4.411 -0.239 RESID 31 (C): H 7.310 7.310 8.079 -0.769 RESID 32 (V): HA 3.208 3.208 3.906 -0.698 RESID 32 (V): H 8.591 8.591 8.363 0.228 RESID 33 (L): HA 3.707 3.707 3.795 -0.088 RESID 33 (L): H 8.447 8.447 7.801 0.646 RESID 34 (A): HA 4.101 4.101 4.048 0.053 RESID 34 (A): H 7.540 7.540 7.666 -0.126 RESID 35 (A): HA 4.198 4.198 4.323 -0.125 RESID 35 (A): H 7.796 7.796 7.424 0.372 RESID 36 (L): HA 4.270 4.270 4.065 0.205 RESID 36 (L): H 7.850 7.850 8.846 -0.996 RESID 37 (K): HA 4.008 4.008 3.974 0.034 RESID 37 (K): H 7.336 7.336 7.831 -0.495 RESID 38 (A): HA 4.359 4.359 4.151 0.208 RESID 38 (A): H 7.863 7.863 7.390 0.473 RESID 39 (A): HA 4.625 4.625 4.405 0.220 RESID 39 (A): H 7.862 7.862 7.950 -0.088 RESID 40 (E): HA 4.030 4.030 4.005 0.025 RESID 40 (E): H 8.105 8.105 7.723 0.382 RESID 41 (G): H 8.868 8.868 8.200 0.668 RESID 42 (C): HA 4.827 4.827 5.213 -0.386 RESID 42 (C): H 8.402 8.402 8.701 -0.299 RESID 43 (A): HA 4.008 4.008 4.011 -0.003 RESID 43 (A): H 9.090 9.090 7.676 1.414 RESID 44 (S): HA 4.320 4.320 4.182 0.138 RESID 44 (S): H 8.421 8.421 8.636 -0.215 RESID 45 (C): HA 4.335 4.335 4.270 0.065 RESID 45 (C): H 7.166 7.166 7.275 -0.109 RESID 46 (F): HA 4.610 4.610 3.973 0.637 RESID 46 (F): H 8.084 8.084 7.558 0.526 RESID 47 (C): HA 4.213 4.213 3.939 0.274 RESID 47 (C): H 8.944 8.944 8.380 0.564 RESID 48 (E): HA 3.988 3.988 3.889 0.099 RESID 48 (E): H 7.982 7.982 7.515 0.467 RESID 49 (D): HA 4.627 4.627 4.538 0.089 RESID 49 (D): H 6.826 6.826 8.237 -1.411 RESID 50 (H): HA 4.636 4.636 4.533 0.103 RESID 50 (H): H 7.297 7.297 7.543 -0.246 RESID 51 (C): HA 4.509 4.509 4.282 0.227 RESID 51 (C): H 8.394 8.394 8.334 0.060 RESID 52 (H): HA 4.671 4.671 4.654 0.017 RESID 52 (H): H 8.321 8.321 7.677 0.644 RESID 53 (G): H 9.149 9.149 8.667 0.482 RESID 54 (V): HA 4.053 4.053 4.266 -0.213 RESID 54 (V): H 8.993 8.993 8.149 0.844 RESID 55 (C): HA 4.237 4.237 4.447 -0.210 RESID 55 (C): H 7.249 7.249 8.878 -1.629 RESID 56 (K): HA 4.108 4.108 4.532 -0.424 RESID 56 (K): H 6.535 6.535 7.749 -1.214 RESID 57 (D): HA 4.153 4.153 4.560 -0.407 RESID 57 (D): H 8.435 8.435 7.690 0.745 RESID 58 (L): HA 4.239 4.239 4.170 0.069 RESID 58 (L): H 7.690 7.690 7.810 -0.120 RESID 59 (H): HA 4.392 4.392 4.286 0.106 RESID 59 (H): H 7.947 7.947 7.631 0.316 RESID 60 (L): HA 4.348 4.348 4.622 -0.274 RESID 60 (L): H 7.780 7.780 8.266 -0.486 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.835 RESID 4 (K): ----- -0.109 ----- ----- ----- -0.058 RESID 5 (C): ----- -0.181 ----- ----- ----- 1.489 RESID 6 (S): ----- 0.061 ----- ----- ----- 0.138 RESID 7 (V): ----- -0.060 ----- ----- ----- 0.049 RESID 8 (L): ----- -0.143 ----- ----- ----- -0.276 RESID 9 (K): ----- -0.032 ----- ----- ----- -0.548 RESID 10 (K): ----- -0.543 ----- ----- ----- 0.934 RESID 11 (V): ----- -0.219 ----- ----- ----- 0.081 RESID 12 (A): ----- -0.269 ----- ----- ----- 0.162 RESID 13 (C): ----- 0.448 ----- ----- ----- 0.420 RESID 14 (A): ----- -0.111 ----- ----- ----- -0.843 RESID 15 (A): ----- -0.066 ----- ----- ----- 1.316 RESID 16 (A): ----- -0.019 ----- ----- ----- 0.664 RESID 17 (I): ----- 0.366 ----- ----- ----- -0.017 RESID 18 (A): ----- 0.077 ----- ----- ----- 0.752 RESID 19 (G): ----- ----- ----- ----- ----- 0.447 RESID 20 (A): ----- -0.085 ----- ----- ----- 0.266 RESID 21 (V): ----- -0.403 ----- ----- ----- 0.598 RESID 22 (A): ----- 0.003 ----- ----- ----- -0.268 RESID 23 (A): ----- -0.107 ----- ----- ----- 0.489 RESID 24 (C): ----- -0.047 ----- ----- ----- 0.248 RESID 25 (G): ----- ----- ----- ----- ----- -0.635 RESID 26 (G): ----- ----- ----- ----- ----- 0.478 RESID 27 (I): ----- -0.303 ----- ----- ----- 0.031 RESID 28 (D): ----- -0.069 ----- ----- ----- -1.095 RESID 29 (L): ----- -0.986 ----- ----- ----- 1.003 RESID 30 (P): ----- -0.247 ----- ----- ----- ----- RESID 31 (C): ----- -0.239 ----- ----- ----- -0.769 RESID 32 (V): ----- -0.698 ----- ----- ----- 0.228 RESID 33 (L): ----- -0.088 ----- ----- ----- 0.646 RESID 34 (A): ----- 0.053 ----- ----- ----- -0.126 RESID 35 (A): ----- -0.125 ----- ----- ----- 0.372 RESID 36 (L): ----- 0.205 ----- ----- ----- -0.996 RESID 37 (K): ----- 0.034 ----- ----- ----- -0.495 RESID 38 (A): ----- 0.208 ----- ----- ----- 0.473 RESID 39 (A): ----- 0.220 ----- ----- ----- -0.088 RESID 40 (E): ----- 0.025 ----- ----- ----- 0.382 RESID 41 (G): ----- ----- ----- ----- ----- 0.668 RESID 42 (C): ----- -0.386 ----- ----- ----- -0.299 RESID 43 (A): ----- -0.003 ----- ----- ----- 1.414 RESID 44 (S): ----- 0.138 ----- ----- ----- -0.215 RESID 45 (C): ----- 0.065 ----- ----- ----- -0.109 RESID 46 (F): ----- 0.637 ----- ----- ----- 0.526 RESID 47 (C): ----- 0.274 ----- ----- ----- 0.564 RESID 48 (E): ----- 0.099 ----- ----- ----- 0.467 RESID 49 (D): ----- 0.089 ----- ----- ----- -1.411 RESID 50 (H): ----- 0.103 ----- ----- ----- -0.246 RESID 51 (C): ----- 0.227 ----- ----- ----- 0.060 RESID 52 (H): ----- 0.017 ----- ----- ----- 0.644 RESID 53 (G): ----- ----- ----- ----- ----- 0.482 RESID 54 (V): ----- -0.213 ----- ----- ----- 0.844 RESID 55 (C): ----- -0.210 ----- ----- ----- -1.629 RESID 56 (K): ----- -0.424 ----- ----- ----- -1.214 RESID 57 (D): ----- -0.407 ----- ----- ----- 0.745 RESID 58 (L): ----- 0.069 ----- ----- ----- -0.120 RESID 59 (H): ----- 0.106 ----- ----- ----- 0.316 RESID 60 (L): ----- -0.274 ----- ----- ----- -0.486 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 64 Average Difference: -0.002 +/- 0.302 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.674 ppm Count: 58 Average Difference: -0.124 +/- 0.669 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.848 -0.069 RESID 2 (M): H 8.721 8.721 8.540 0.181 RESID 3 (G): H 8.466 8.466 8.738 -0.272 RESID 4 (K): HA 4.319 4.319 4.374 -0.055 RESID 4 (K): H 8.312 8.312 8.055 0.257 RESID 5 (C): HA 4.582 4.582 4.808 -0.226 RESID 5 (C): H 8.745 8.745 7.498 1.247 RESID 6 (S): HA 4.505 4.505 4.468 0.037 RESID 6 (S): H 8.457 8.457 8.316 0.141 RESID 7 (V): HA 3.740 3.740 3.899 -0.159 RESID 7 (V): H 8.591 8.591 8.351 0.240 RESID 8 (L): HA 4.140 4.140 4.266 -0.126 RESID 8 (L): H 7.751 7.751 7.865 -0.114 RESID 9 (K): HA 4.104 4.104 4.077 0.027 RESID 9 (K): H 7.834 7.834 8.494 -0.660 RESID 10 (K): HA 3.680 3.680 4.210 -0.530 RESID 10 (K): H 8.602 8.602 7.736 0.866 RESID 11 (V): HA 3.767 3.767 3.882 -0.115 RESID 11 (V): H 7.550 7.550 7.503 0.047 RESID 12 (A): HA 4.267 4.267 4.299 -0.032 RESID 12 (A): H 7.911 7.911 7.570 0.341 RESID 13 (C): HA 4.621 4.621 4.177 0.444 RESID 13 (C): H 8.379 8.379 8.018 0.361 RESID 14 (A): HA 4.043 4.043 4.141 -0.098 RESID 14 (A): H 7.595 7.595 8.319 -0.724 RESID 15 (A): HA 4.235 4.235 4.362 -0.127 RESID 15 (A): H 8.756 8.756 7.461 1.295 RESID 16 (A): HA 4.100 4.100 4.091 0.009 RESID 16 (A): H 8.587 8.587 8.297 0.290 RESID 17 (I): HA 4.196 4.196 3.748 0.448 RESID 17 (I): H 8.505 8.505 8.173 0.332 RESID 18 (A): HA 4.082 4.082 4.003 0.079 RESID 18 (A): H 8.304 8.304 7.990 0.314 RESID 19 (G): H 8.402 8.402 7.952 0.450 RESID 20 (A): HA 4.091 4.091 4.157 -0.066 RESID 20 (A): H 7.985 7.985 7.654 0.331 RESID 21 (V): HA 3.417 3.417 3.803 -0.386 RESID 21 (V): H 8.456 8.456 8.408 0.048 RESID 22 (A): HA 4.107 4.107 4.009 0.098 RESID 22 (A): H 7.878 7.878 7.993 -0.115 RESID 23 (A): HA 4.120 4.120 4.121 -0.001 RESID 23 (A): H 8.032 8.032 7.485 0.547 RESID 24 (C): HA 4.497 4.497 4.479 0.018 RESID 24 (C): H 8.032 8.032 7.809 0.223 RESID 25 (G): H 7.977 7.977 8.621 -0.644 RESID 26 (G): H 8.098 8.098 7.939 0.159 RESID 27 (I): HA 3.847 3.847 4.134 -0.287 RESID 27 (I): H 8.317 8.317 8.387 -0.070 RESID 28 (D): HA 4.848 4.848 4.848 0.000 RESID 28 (D): H 7.216 7.216 8.655 -1.439 RESID 29 (L): HA 4.034 4.034 4.817 -0.783 RESID 29 (L): H 8.845 8.845 7.763 1.082 RESID 30 (P): HA 4.158 4.158 4.392 -0.234 RESID 31 (C): HA 4.172 4.172 4.471 -0.299 RESID 31 (C): H 7.310 7.310 7.896 -0.586 RESID 32 (V): HA 3.208 3.208 3.918 -0.710 RESID 32 (V): H 8.591 8.591 8.526 0.065 RESID 33 (L): HA 3.707 3.707 4.065 -0.358 RESID 33 (L): H 8.447 8.447 7.553 0.894 RESID 34 (A): HA 4.101 4.101 4.355 -0.254 RESID 34 (A): H 7.540 7.540 7.626 -0.086 RESID 35 (A): HA 4.198 4.198 4.433 -0.235 RESID 35 (A): H 7.796 7.796 7.579 0.217 RESID 36 (L): HA 4.270 4.270 4.063 0.207 RESID 36 (L): H 7.850 7.850 8.544 -0.694 RESID 37 (K): HA 4.008 4.008 3.964 0.044 RESID 37 (K): H 7.336 7.336 8.290 -0.954 RESID 38 (A): HA 4.359 4.359 4.430 -0.071 RESID 38 (A): H 7.863 7.863 7.390 0.473 RESID 39 (A): HA 4.625 4.625 4.342 0.283 RESID 39 (A): H 7.862 7.862 7.686 0.176 RESID 40 (E): HA 4.030 4.030 3.955 0.075 RESID 40 (E): H 8.105 8.105 8.360 -0.255 RESID 41 (G): H 8.868 8.868 8.118 0.750 RESID 42 (C): HA 4.827 4.827 4.923 -0.096 RESID 42 (C): H 8.402 8.402 8.627 -0.225 RESID 43 (A): HA 4.008 4.008 4.095 -0.087 RESID 43 (A): H 9.090 9.090 8.291 0.799 RESID 44 (S): HA 4.320 4.320 4.271 0.049 RESID 44 (S): H 8.421 8.421 8.498 -0.077 RESID 45 (C): HA 4.335 4.335 4.314 0.021 RESID 45 (C): H 7.166 7.166 7.573 -0.407 RESID 46 (F): HA 4.610 4.610 4.236 0.374 RESID 46 (F): H 8.084 8.084 7.568 0.516 RESID 47 (C): HA 4.213 4.213 3.744 0.469 RESID 47 (C): H 8.944 8.944 8.133 0.811 RESID 48 (E): HA 3.988 3.988 4.128 -0.140 RESID 48 (E): H 7.982 7.982 7.315 0.667 RESID 49 (D): HA 4.627 4.627 4.525 0.102 RESID 49 (D): H 6.826 6.826 7.531 -0.705 RESID 50 (H): HA 4.636 4.636 4.697 -0.061 RESID 50 (H): H 7.297 7.297 7.156 0.141 RESID 51 (C): HA 4.509 4.509 4.582 -0.073 RESID 51 (C): H 8.394 8.394 8.328 0.066 RESID 52 (H): HA 4.671 4.671 4.587 0.084 RESID 52 (H): H 8.321 8.321 7.871 0.450 RESID 53 (G): H 9.149 9.149 8.748 0.401 RESID 54 (V): HA 4.053 4.053 4.294 -0.241 RESID 54 (V): H 8.993 8.993 8.337 0.656 RESID 55 (C): HA 4.237 4.237 4.133 0.104 RESID 55 (C): H 7.249 7.249 8.373 -1.125 RESID 56 (K): HA 4.108 4.108 3.979 0.129 RESID 56 (K): H 6.535 6.535 7.917 -1.382 RESID 57 (D): HA 4.153 4.153 4.599 -0.446 RESID 57 (D): H 8.435 8.435 7.467 0.968 RESID 58 (L): HA 4.239 4.239 4.068 0.171 RESID 58 (L): H 7.690 7.690 8.319 -0.629 RESID 59 (H): HA 4.392 4.392 4.441 -0.049 RESID 59 (H): H 7.947 7.947 8.057 -0.110 RESID 60 (L): HA 4.348 4.348 4.778 -0.430 RESID 60 (L): H 7.780 7.780 7.782 -0.002 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.272 RESID 4 (K): ----- -0.055 ----- ----- ----- 0.257 RESID 5 (C): ----- -0.226 ----- ----- ----- 1.247 RESID 6 (S): ----- 0.037 ----- ----- ----- 0.141 RESID 7 (V): ----- -0.159 ----- ----- ----- 0.240 RESID 8 (L): ----- -0.126 ----- ----- ----- -0.114 RESID 9 (K): ----- 0.027 ----- ----- ----- -0.660 RESID 10 (K): ----- -0.530 ----- ----- ----- 0.866 RESID 11 (V): ----- -0.115 ----- ----- ----- 0.047 RESID 12 (A): ----- -0.032 ----- ----- ----- 0.341 RESID 13 (C): ----- 0.444 ----- ----- ----- 0.361 RESID 14 (A): ----- -0.098 ----- ----- ----- -0.724 RESID 15 (A): ----- -0.127 ----- ----- ----- 1.295 RESID 16 (A): ----- 0.009 ----- ----- ----- 0.290 RESID 17 (I): ----- 0.448 ----- ----- ----- 0.332 RESID 18 (A): ----- 0.079 ----- ----- ----- 0.314 RESID 19 (G): ----- ----- ----- ----- ----- 0.450 RESID 20 (A): ----- -0.066 ----- ----- ----- 0.331 RESID 21 (V): ----- -0.386 ----- ----- ----- 0.048 RESID 22 (A): ----- 0.098 ----- ----- ----- -0.115 RESID 23 (A): ----- -0.001 ----- ----- ----- 0.547 RESID 24 (C): ----- 0.018 ----- ----- ----- 0.223 RESID 25 (G): ----- ----- ----- ----- ----- -0.644 RESID 26 (G): ----- ----- ----- ----- ----- 0.159 RESID 27 (I): ----- -0.287 ----- ----- ----- -0.070 RESID 28 (D): ----- 0.000 ----- ----- ----- -1.439 RESID 29 (L): ----- -0.783 ----- ----- ----- 1.082 RESID 30 (P): ----- -0.234 ----- ----- ----- ----- RESID 31 (C): ----- -0.299 ----- ----- ----- -0.586 RESID 32 (V): ----- -0.710 ----- ----- ----- 0.065 RESID 33 (L): ----- -0.358 ----- ----- ----- 0.894 RESID 34 (A): ----- -0.254 ----- ----- ----- -0.086 RESID 35 (A): ----- -0.235 ----- ----- ----- 0.217 RESID 36 (L): ----- 0.207 ----- ----- ----- -0.694 RESID 37 (K): ----- 0.044 ----- ----- ----- -0.954 RESID 38 (A): ----- -0.071 ----- ----- ----- 0.473 RESID 39 (A): ----- 0.283 ----- ----- ----- 0.176 RESID 40 (E): ----- 0.075 ----- ----- ----- -0.255 RESID 41 (G): ----- ----- ----- ----- ----- 0.750 RESID 42 (C): ----- -0.096 ----- ----- ----- -0.225 RESID 43 (A): ----- -0.087 ----- ----- ----- 0.799 RESID 44 (S): ----- 0.049 ----- ----- ----- -0.077 RESID 45 (C): ----- 0.021 ----- ----- ----- -0.407 RESID 46 (F): ----- 0.374 ----- ----- ----- 0.516 RESID 47 (C): ----- 0.469 ----- ----- ----- 0.811 RESID 48 (E): ----- -0.140 ----- ----- ----- 0.667 RESID 49 (D): ----- 0.102 ----- ----- ----- -0.705 RESID 50 (H): ----- -0.061 ----- ----- ----- 0.141 RESID 51 (C): ----- -0.073 ----- ----- ----- 0.066 RESID 52 (H): ----- 0.084 ----- ----- ----- 0.450 RESID 53 (G): ----- ----- ----- ----- ----- 0.401 RESID 54 (V): ----- -0.241 ----- ----- ----- 0.656 RESID 55 (C): ----- 0.104 ----- ----- ----- -1.125 RESID 56 (K): ----- 0.129 ----- ----- ----- -1.382 RESID 57 (D): ----- -0.446 ----- ----- ----- 0.968 RESID 58 (L): ----- 0.171 ----- ----- ----- -0.629 RESID 59 (H): ----- -0.049 ----- ----- ----- -0.110 RESID 60 (L): ----- -0.430 ----- ----- ----- -0.002 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 64 Average Difference: 0.019 +/- 0.294 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: 0.611 ppm Count: 58 Average Difference: -0.095 +/- 0.609 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.687 0.092 RESID 2 (M): H 8.721 8.721 7.939 0.782 RESID 3 (G): H 8.466 8.466 8.488 -0.022 RESID 4 (K): HA 4.319 4.319 4.467 -0.148 RESID 4 (K): H 8.312 8.312 8.548 -0.236 RESID 5 (C): HA 4.582 4.582 4.840 -0.258 RESID 5 (C): H 8.745 8.745 7.581 1.164 RESID 6 (S): HA 4.505 4.505 4.383 0.122 RESID 6 (S): H 8.457 8.457 8.182 0.275 RESID 7 (V): HA 3.740 3.740 3.811 -0.071 RESID 7 (V): H 8.591 8.591 8.469 0.122 RESID 8 (L): HA 4.140 4.140 4.194 -0.054 RESID 8 (L): H 7.751 7.751 7.799 -0.048 RESID 9 (K): HA 4.104 4.104 4.099 0.005 RESID 9 (K): H 7.834 7.834 7.533 0.301 RESID 10 (K): HA 3.680 3.680 4.204 -0.524 RESID 10 (K): H 8.602 8.602 7.764 0.838 RESID 11 (V): HA 3.767 3.767 3.970 -0.203 RESID 11 (V): H 7.550 7.550 7.278 0.272 RESID 12 (A): HA 4.267 4.267 4.362 -0.095 RESID 12 (A): H 7.911 7.911 7.700 0.211 RESID 13 (C): HA 4.621 4.621 4.146 0.475 RESID 13 (C): H 8.379 8.379 8.100 0.279 RESID 14 (A): HA 4.043 4.043 4.096 -0.053 RESID 14 (A): H 7.595 7.595 8.299 -0.704 RESID 15 (A): HA 4.235 4.235 4.261 -0.026 RESID 15 (A): H 8.756 8.756 7.910 0.846 RESID 16 (A): HA 4.100 4.100 4.232 -0.132 RESID 16 (A): H 8.587 8.587 7.739 0.848 RESID 17 (I): HA 4.196 4.196 3.783 0.413 RESID 17 (I): H 8.505 8.505 8.524 -0.019 RESID 18 (A): HA 4.082 4.082 4.069 0.013 RESID 18 (A): H 8.304 8.304 7.789 0.515 RESID 19 (G): H 8.402 8.402 7.927 0.475 RESID 20 (A): HA 4.091 4.091 4.162 -0.071 RESID 20 (A): H 7.985 7.985 7.621 0.364 RESID 21 (V): HA 3.417 3.417 3.756 -0.339 RESID 21 (V): H 8.456 8.456 8.203 0.253 RESID 22 (A): HA 4.107 4.107 4.036 0.071 RESID 22 (A): H 7.878 7.878 7.796 0.082 RESID 23 (A): HA 4.120 4.120 4.160 -0.040 RESID 23 (A): H 8.032 8.032 7.889 0.143 RESID 24 (C): HA 4.497 4.497 4.555 -0.058 RESID 24 (C): H 8.032 8.032 7.937 0.095 RESID 25 (G): H 7.977 7.977 8.522 -0.545 RESID 26 (G): H 8.098 8.098 8.575 -0.477 RESID 27 (I): HA 3.847 3.847 4.006 -0.159 RESID 27 (I): H 8.317 8.317 8.498 -0.181 RESID 28 (D): HA 4.848 4.848 4.787 0.061 RESID 28 (D): H 7.216 7.216 8.334 -1.118 RESID 29 (L): HA 4.034 4.034 4.909 -0.875 RESID 29 (L): H 8.845 8.845 7.991 0.854 RESID 30 (P): HA 4.158 4.158 4.393 -0.235 RESID 31 (C): HA 4.172 4.172 4.380 -0.208 RESID 31 (C): H 7.310 7.310 8.122 -0.812 RESID 32 (V): HA 3.208 3.208 3.873 -0.665 RESID 32 (V): H 8.591 8.591 8.580 0.011 RESID 33 (L): HA 3.707 3.707 3.957 -0.250 RESID 33 (L): H 8.447 8.447 7.707 0.740 RESID 34 (A): HA 4.101 4.101 4.233 -0.132 RESID 34 (A): H 7.540 7.540 7.687 -0.147 RESID 35 (A): HA 4.198 4.198 4.279 -0.081 RESID 35 (A): H 7.796 7.796 7.697 0.099 RESID 36 (L): HA 4.270 4.270 4.048 0.222 RESID 36 (L): H 7.850 7.850 8.652 -0.802 RESID 37 (K): HA 4.008 4.008 4.007 0.001 RESID 37 (K): H 7.336 7.336 8.208 -0.872 RESID 38 (A): HA 4.359 4.359 4.343 0.016 RESID 38 (A): H 7.863 7.863 7.250 0.613 RESID 39 (A): HA 4.625 4.625 4.235 0.390 RESID 39 (A): H 7.862 7.862 7.457 0.405 RESID 40 (E): HA 4.030 4.030 4.142 -0.112 RESID 40 (E): H 8.105 8.105 8.635 -0.530 RESID 41 (G): H 8.868 8.868 8.145 0.723 RESID 42 (C): HA 4.827 4.827 4.751 0.076 RESID 42 (C): H 8.402 8.402 8.624 -0.222 RESID 43 (A): HA 4.008 4.008 4.008 0.000 RESID 43 (A): H 9.090 9.090 8.419 0.671 RESID 44 (S): HA 4.320 4.320 4.151 0.169 RESID 44 (S): H 8.421 8.421 8.289 0.132 RESID 45 (C): HA 4.335 4.335 4.733 -0.398 RESID 45 (C): H 7.166 7.166 7.853 -0.687 RESID 46 (F): HA 4.610 4.610 4.136 0.474 RESID 46 (F): H 8.084 8.084 7.405 0.679 RESID 47 (C): HA 4.213 4.213 3.906 0.307 RESID 47 (C): H 8.944 8.944 7.909 1.035 RESID 48 (E): HA 3.988 3.988 3.928 0.060 RESID 48 (E): H 7.982 7.982 7.704 0.278 RESID 49 (D): HA 4.627 4.627 4.584 0.043 RESID 49 (D): H 6.826 6.826 8.107 -1.281 RESID 50 (H): HA 4.636 4.636 4.749 -0.113 RESID 50 (H): H 7.297 7.297 7.528 -0.231 RESID 51 (C): HA 4.509 4.509 4.271 0.238 RESID 51 (C): H 8.394 8.394 8.516 -0.122 RESID 52 (H): HA 4.671 4.671 4.680 -0.009 RESID 52 (H): H 8.321 8.321 7.880 0.441 RESID 53 (G): H 9.149 9.149 8.773 0.376 RESID 54 (V): HA 4.053 4.053 4.337 -0.284 RESID 54 (V): H 8.993 8.993 8.019 0.974 RESID 55 (C): HA 4.237 4.237 4.538 -0.301 RESID 55 (C): H 7.249 7.249 8.612 -1.363 RESID 56 (K): HA 4.108 4.108 4.240 -0.132 RESID 56 (K): H 6.535 6.535 7.843 -1.308 RESID 57 (D): HA 4.153 4.153 4.615 -0.462 RESID 57 (D): H 8.435 8.435 7.862 0.573 RESID 58 (L): HA 4.239 4.239 4.254 -0.015 RESID 58 (L): H 7.690 7.690 8.007 -0.317 RESID 59 (H): HA 4.392 4.392 4.224 0.168 RESID 59 (H): H 7.947 7.947 7.997 -0.050 RESID 60 (L): HA 4.348 4.348 4.576 -0.228 RESID 60 (L): H 7.780 7.780 8.421 -0.641 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- -0.022 RESID 4 (K): ----- -0.148 ----- ----- ----- -0.236 RESID 5 (C): ----- -0.258 ----- ----- ----- 1.164 RESID 6 (S): ----- 0.122 ----- ----- ----- 0.275 RESID 7 (V): ----- -0.071 ----- ----- ----- 0.122 RESID 8 (L): ----- -0.054 ----- ----- ----- -0.048 RESID 9 (K): ----- 0.005 ----- ----- ----- 0.301 RESID 10 (K): ----- -0.524 ----- ----- ----- 0.838 RESID 11 (V): ----- -0.203 ----- ----- ----- 0.272 RESID 12 (A): ----- -0.095 ----- ----- ----- 0.211 RESID 13 (C): ----- 0.475 ----- ----- ----- 0.279 RESID 14 (A): ----- -0.053 ----- ----- ----- -0.704 RESID 15 (A): ----- -0.026 ----- ----- ----- 0.846 RESID 16 (A): ----- -0.132 ----- ----- ----- 0.848 RESID 17 (I): ----- 0.413 ----- ----- ----- -0.019 RESID 18 (A): ----- 0.013 ----- ----- ----- 0.515 RESID 19 (G): ----- ----- ----- ----- ----- 0.475 RESID 20 (A): ----- -0.071 ----- ----- ----- 0.364 RESID 21 (V): ----- -0.339 ----- ----- ----- 0.253 RESID 22 (A): ----- 0.071 ----- ----- ----- 0.082 RESID 23 (A): ----- -0.040 ----- ----- ----- 0.143 RESID 24 (C): ----- -0.058 ----- ----- ----- 0.095 RESID 25 (G): ----- ----- ----- ----- ----- -0.545 RESID 26 (G): ----- ----- ----- ----- ----- -0.477 RESID 27 (I): ----- -0.159 ----- ----- ----- -0.181 RESID 28 (D): ----- 0.061 ----- ----- ----- -1.118 RESID 29 (L): ----- -0.875 ----- ----- ----- 0.854 RESID 30 (P): ----- -0.235 ----- ----- ----- ----- RESID 31 (C): ----- -0.208 ----- ----- ----- -0.812 RESID 32 (V): ----- -0.665 ----- ----- ----- 0.011 RESID 33 (L): ----- -0.250 ----- ----- ----- 0.740 RESID 34 (A): ----- -0.132 ----- ----- ----- -0.147 RESID 35 (A): ----- -0.081 ----- ----- ----- 0.099 RESID 36 (L): ----- 0.222 ----- ----- ----- -0.802 RESID 37 (K): ----- 0.001 ----- ----- ----- -0.872 RESID 38 (A): ----- 0.016 ----- ----- ----- 0.613 RESID 39 (A): ----- 0.390 ----- ----- ----- 0.405 RESID 40 (E): ----- -0.112 ----- ----- ----- -0.530 RESID 41 (G): ----- ----- ----- ----- ----- 0.723 RESID 42 (C): ----- 0.076 ----- ----- ----- -0.222 RESID 43 (A): ----- 0.000 ----- ----- ----- 0.671 RESID 44 (S): ----- 0.169 ----- ----- ----- 0.132 RESID 45 (C): ----- -0.398 ----- ----- ----- -0.687 RESID 46 (F): ----- 0.474 ----- ----- ----- 0.679 RESID 47 (C): ----- 0.307 ----- ----- ----- 1.035 RESID 48 (E): ----- 0.060 ----- ----- ----- 0.278 RESID 49 (D): ----- 0.043 ----- ----- ----- -1.281 RESID 50 (H): ----- -0.113 ----- ----- ----- -0.231 RESID 51 (C): ----- 0.238 ----- ----- ----- -0.122 RESID 52 (H): ----- -0.009 ----- ----- ----- 0.441 RESID 53 (G): ----- ----- ----- ----- ----- 0.376 RESID 54 (V): ----- -0.284 ----- ----- ----- 0.974 RESID 55 (C): ----- -0.301 ----- ----- ----- -1.363 RESID 56 (K): ----- -0.132 ----- ----- ----- -1.308 RESID 57 (D): ----- -0.462 ----- ----- ----- 0.573 RESID 58 (L): ----- -0.015 ----- ----- ----- -0.317 RESID 59 (H): ----- 0.168 ----- ----- ----- -0.050 RESID 60 (L): ----- -0.228 ----- ----- ----- -0.641 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 64 Average Difference: 0.022 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.620 ppm Count: 58 Average Difference: -0.064 +/- 0.622 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 3.930 0.849 RESID 2 (M): H 8.721 8.721 9.502 -0.781 RESID 3 (G): H 8.466 8.466 8.068 0.398 RESID 4 (K): HA 4.319 4.319 4.515 -0.196 RESID 4 (K): H 8.312 8.312 8.221 0.091 RESID 5 (C): HA 4.582 4.582 4.747 -0.165 RESID 5 (C): H 8.745 8.745 7.710 1.035 RESID 6 (S): HA 4.505 4.505 4.440 0.065 RESID 6 (S): H 8.457 8.457 8.412 0.045 RESID 7 (V): HA 3.740 3.740 3.784 -0.044 RESID 7 (V): H 8.591 8.591 8.709 -0.118 RESID 8 (L): HA 4.140 4.140 4.246 -0.106 RESID 8 (L): H 7.751 7.751 7.947 -0.196 RESID 9 (K): HA 4.104 4.104 4.160 -0.056 RESID 9 (K): H 7.834 7.834 8.246 -0.412 RESID 10 (K): HA 3.680 3.680 4.185 -0.505 RESID 10 (K): H 8.602 8.602 7.527 1.075 RESID 11 (V): HA 3.767 3.767 4.058 -0.291 RESID 11 (V): H 7.550 7.550 7.334 0.216 RESID 12 (A): HA 4.267 4.267 4.451 -0.184 RESID 12 (A): H 7.911 7.911 7.968 -0.057 RESID 13 (C): HA 4.621 4.621 4.158 0.463 RESID 13 (C): H 8.379 8.379 7.870 0.509 RESID 14 (A): HA 4.043 4.043 4.043 0.000 RESID 14 (A): H 7.595 7.595 8.355 -0.760 RESID 15 (A): HA 4.235 4.235 4.158 0.077 RESID 15 (A): H 8.756 8.756 7.730 1.026 RESID 16 (A): HA 4.100 4.100 4.270 -0.170 RESID 16 (A): H 8.587 8.587 7.249 1.338 RESID 17 (I): HA 4.196 4.196 3.826 0.370 RESID 17 (I): H 8.505 8.505 8.287 0.218 RESID 18 (A): HA 4.082 4.082 4.029 0.053 RESID 18 (A): H 8.304 8.304 8.548 -0.244 RESID 19 (G): H 8.402 8.402 8.255 0.147 RESID 20 (A): HA 4.091 4.091 4.160 -0.069 RESID 20 (A): H 7.985 7.985 7.935 0.050 RESID 21 (V): HA 3.417 3.417 3.722 -0.305 RESID 21 (V): H 8.456 8.456 7.737 0.719 RESID 22 (A): HA 4.107 4.107 3.979 0.128 RESID 22 (A): H 7.878 7.878 8.175 -0.297 RESID 23 (A): HA 4.120 4.120 4.100 0.020 RESID 23 (A): H 8.032 8.032 7.926 0.106 RESID 24 (C): HA 4.497 4.497 4.448 0.049 RESID 24 (C): H 8.032 8.032 7.782 0.250 RESID 25 (G): H 7.977 7.977 8.552 -0.575 RESID 26 (G): H 8.098 8.098 8.671 -0.573 RESID 27 (I): HA 3.847 3.847 3.863 -0.016 RESID 27 (I): H 8.317 8.317 8.532 -0.215 RESID 28 (D): HA 4.848 4.848 4.797 0.051 RESID 28 (D): H 7.216 7.216 8.489 -1.273 RESID 29 (L): HA 4.034 4.034 4.757 -0.723 RESID 29 (L): H 8.845 8.845 7.775 1.070 RESID 30 (P): HA 4.158 4.158 4.432 -0.274 RESID 31 (C): HA 4.172 4.172 4.413 -0.241 RESID 31 (C): H 7.310 7.310 7.980 -0.670 RESID 32 (V): HA 3.208 3.208 3.812 -0.604 RESID 32 (V): H 8.591 8.591 8.560 0.031 RESID 33 (L): HA 3.707 3.707 4.049 -0.342 RESID 33 (L): H 8.447 8.447 7.696 0.751 RESID 34 (A): HA 4.101 4.101 4.277 -0.176 RESID 34 (A): H 7.540 7.540 7.735 -0.195 RESID 35 (A): HA 4.198 4.198 4.483 -0.285 RESID 35 (A): H 7.796 7.796 7.488 0.308 RESID 36 (L): HA 4.270 4.270 4.059 0.211 RESID 36 (L): H 7.850 7.850 8.740 -0.890 RESID 37 (K): HA 4.008 4.008 3.919 0.089 RESID 37 (K): H 7.336 7.336 8.316 -0.980 RESID 38 (A): HA 4.359 4.359 4.151 0.208 RESID 38 (A): H 7.863 7.863 7.321 0.542 RESID 39 (A): HA 4.625 4.625 4.405 0.220 RESID 39 (A): H 7.862 7.862 7.996 -0.134 RESID 40 (E): HA 4.030 4.030 4.089 -0.059 RESID 40 (E): H 8.105 8.105 7.996 0.109 RESID 41 (G): H 8.868 8.868 8.701 0.167 RESID 42 (C): HA 4.827 4.827 5.214 -0.387 RESID 42 (C): H 8.402 8.402 8.160 0.242 RESID 43 (A): HA 4.008 4.008 4.062 -0.054 RESID 43 (A): H 9.090 9.090 7.762 1.328 RESID 44 (S): HA 4.320 4.320 4.154 0.166 RESID 44 (S): H 8.421 8.421 8.388 0.033 RESID 45 (C): HA 4.335 4.335 4.251 0.084 RESID 45 (C): H 7.166 7.166 7.514 -0.348 RESID 46 (F): HA 4.610 4.610 4.123 0.487 RESID 46 (F): H 8.084 8.084 7.730 0.354 RESID 47 (C): HA 4.213 4.213 3.107 1.106 RESID 47 (C): H 8.944 8.944 8.382 0.562 RESID 48 (E): HA 3.988 3.988 3.855 0.133 RESID 48 (E): H 7.982 7.982 7.329 0.653 RESID 49 (D): HA 4.627 4.627 4.405 0.222 RESID 49 (D): H 6.826 6.826 8.336 -1.510 RESID 50 (H): HA 4.636 4.636 4.453 0.183 RESID 50 (H): H 7.297 7.297 7.577 -0.280 RESID 51 (C): HA 4.509 4.509 4.343 0.166 RESID 51 (C): H 8.394 8.394 8.257 0.137 RESID 52 (H): HA 4.671 4.671 4.714 -0.043 RESID 52 (H): H 8.321 8.321 7.961 0.360 RESID 53 (G): H 9.149 9.149 8.655 0.494 RESID 54 (V): HA 4.053 4.053 4.263 -0.210 RESID 54 (V): H 8.993 8.993 8.277 0.716 RESID 55 (C): HA 4.237 4.237 4.211 0.026 RESID 55 (C): H 7.249 7.249 8.131 -0.882 RESID 56 (K): HA 4.108 4.108 4.132 -0.024 RESID 56 (K): H 6.535 6.535 7.722 -1.187 RESID 57 (D): HA 4.153 4.153 4.562 -0.409 RESID 57 (D): H 8.435 8.435 7.418 1.017 RESID 58 (L): HA 4.239 4.239 4.161 0.078 RESID 58 (L): H 7.690 7.690 8.081 -0.391 RESID 59 (H): HA 4.392 4.392 4.327 0.065 RESID 59 (H): H 7.947 7.947 7.849 0.098 RESID 60 (L): HA 4.348 4.348 4.825 -0.477 RESID 60 (L): H 7.780 7.780 8.196 -0.416 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.398 RESID 4 (K): ----- -0.196 ----- ----- ----- 0.091 RESID 5 (C): ----- -0.165 ----- ----- ----- 1.035 RESID 6 (S): ----- 0.065 ----- ----- ----- 0.045 RESID 7 (V): ----- -0.044 ----- ----- ----- -0.118 RESID 8 (L): ----- -0.106 ----- ----- ----- -0.196 RESID 9 (K): ----- -0.056 ----- ----- ----- -0.412 RESID 10 (K): ----- -0.505 ----- ----- ----- 1.075 RESID 11 (V): ----- -0.291 ----- ----- ----- 0.216 RESID 12 (A): ----- -0.184 ----- ----- ----- -0.057 RESID 13 (C): ----- 0.463 ----- ----- ----- 0.509 RESID 14 (A): ----- 0.000 ----- ----- ----- -0.760 RESID 15 (A): ----- 0.077 ----- ----- ----- 1.026 RESID 16 (A): ----- -0.170 ----- ----- ----- 1.338 RESID 17 (I): ----- 0.370 ----- ----- ----- 0.218 RESID 18 (A): ----- 0.053 ----- ----- ----- -0.244 RESID 19 (G): ----- ----- ----- ----- ----- 0.147 RESID 20 (A): ----- -0.069 ----- ----- ----- 0.050 RESID 21 (V): ----- -0.305 ----- ----- ----- 0.719 RESID 22 (A): ----- 0.128 ----- ----- ----- -0.297 RESID 23 (A): ----- 0.020 ----- ----- ----- 0.106 RESID 24 (C): ----- 0.049 ----- ----- ----- 0.250 RESID 25 (G): ----- ----- ----- ----- ----- -0.575 RESID 26 (G): ----- ----- ----- ----- ----- -0.573 RESID 27 (I): ----- -0.016 ----- ----- ----- -0.215 RESID 28 (D): ----- 0.051 ----- ----- ----- -1.273 RESID 29 (L): ----- -0.723 ----- ----- ----- 1.070 RESID 30 (P): ----- -0.274 ----- ----- ----- ----- RESID 31 (C): ----- -0.241 ----- ----- ----- -0.670 RESID 32 (V): ----- -0.604 ----- ----- ----- 0.031 RESID 33 (L): ----- -0.342 ----- ----- ----- 0.751 RESID 34 (A): ----- -0.176 ----- ----- ----- -0.195 RESID 35 (A): ----- -0.285 ----- ----- ----- 0.308 RESID 36 (L): ----- 0.211 ----- ----- ----- -0.890 RESID 37 (K): ----- 0.089 ----- ----- ----- -0.980 RESID 38 (A): ----- 0.208 ----- ----- ----- 0.542 RESID 39 (A): ----- 0.220 ----- ----- ----- -0.134 RESID 40 (E): ----- -0.059 ----- ----- ----- 0.109 RESID 41 (G): ----- ----- ----- ----- ----- 0.167 RESID 42 (C): ----- -0.387 ----- ----- ----- 0.242 RESID 43 (A): ----- -0.054 ----- ----- ----- 1.328 RESID 44 (S): ----- 0.166 ----- ----- ----- 0.033 RESID 45 (C): ----- 0.084 ----- ----- ----- -0.348 RESID 46 (F): ----- 0.487 ----- ----- ----- 0.354 RESID 47 (C): ----- 1.106 ----- ----- ----- 0.562 RESID 48 (E): ----- 0.133 ----- ----- ----- 0.653 RESID 49 (D): ----- 0.222 ----- ----- ----- -1.510 RESID 50 (H): ----- 0.183 ----- ----- ----- -0.280 RESID 51 (C): ----- 0.166 ----- ----- ----- 0.137 RESID 52 (H): ----- -0.043 ----- ----- ----- 0.360 RESID 53 (G): ----- ----- ----- ----- ----- 0.494 RESID 54 (V): ----- -0.210 ----- ----- ----- 0.716 RESID 55 (C): ----- 0.026 ----- ----- ----- -0.882 RESID 56 (K): ----- -0.024 ----- ----- ----- -1.187 RESID 57 (D): ----- -0.409 ----- ----- ----- 1.017 RESID 58 (L): ----- 0.078 ----- ----- ----- -0.391 RESID 59 (H): ----- 0.065 ----- ----- ----- 0.098 RESID 60 (L): ----- -0.477 ----- ----- ----- -0.416 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 64 Average Difference: -0.021 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.645 ppm Count: 58 Average Difference: -0.049 +/- 0.649 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.448 0.331 RESID 2 (M): H 8.721 8.721 8.696 0.025 RESID 3 (G): H 8.466 8.466 8.421 0.045 RESID 4 (K): HA 4.319 4.319 4.244 0.075 RESID 4 (K): H 8.312 8.312 8.161 0.151 RESID 5 (C): HA 4.582 4.582 4.507 0.075 RESID 5 (C): H 8.745 8.745 7.910 0.835 RESID 6 (S): HA 4.505 4.505 4.383 0.122 RESID 6 (S): H 8.457 8.457 7.876 0.581 RESID 7 (V): HA 3.740 3.740 3.811 -0.071 RESID 7 (V): H 8.591 8.591 8.423 0.168 RESID 8 (L): HA 4.140 4.140 4.236 -0.096 RESID 8 (L): H 7.751 7.751 7.902 -0.151 RESID 9 (K): HA 4.104 4.104 4.118 -0.014 RESID 9 (K): H 7.834 7.834 7.492 0.342 RESID 10 (K): HA 3.680 3.680 4.185 -0.505 RESID 10 (K): H 8.602 8.602 7.979 0.623 RESID 11 (V): HA 3.767 3.767 4.020 -0.253 RESID 11 (V): H 7.550 7.550 7.249 0.301 RESID 12 (A): HA 4.267 4.267 4.443 -0.176 RESID 12 (A): H 7.911 7.911 7.447 0.464 RESID 13 (C): HA 4.621 4.621 4.155 0.466 RESID 13 (C): H 8.379 8.379 7.950 0.429 RESID 14 (A): HA 4.043 4.043 4.067 -0.024 RESID 14 (A): H 7.595 7.595 8.628 -1.033 RESID 15 (A): HA 4.235 4.235 4.362 -0.127 RESID 15 (A): H 8.756 8.756 7.389 1.367 RESID 16 (A): HA 4.100 4.100 4.101 -0.001 RESID 16 (A): H 8.587 8.587 8.130 0.457 RESID 17 (I): HA 4.196 4.196 3.781 0.415 RESID 17 (I): H 8.505 8.505 8.424 0.081 RESID 18 (A): HA 4.082 4.082 4.038 0.044 RESID 18 (A): H 8.304 8.304 7.795 0.509 RESID 19 (G): H 8.402 8.402 7.868 0.534 RESID 20 (A): HA 4.091 4.091 4.139 -0.048 RESID 20 (A): H 7.985 7.985 7.742 0.243 RESID 21 (V): HA 3.417 3.417 3.800 -0.383 RESID 21 (V): H 8.456 8.456 8.093 0.363 RESID 22 (A): HA 4.107 4.107 4.073 0.034 RESID 22 (A): H 7.878 7.878 8.095 -0.217 RESID 23 (A): HA 4.120 4.120 4.167 -0.047 RESID 23 (A): H 8.032 8.032 7.624 0.408 RESID 24 (C): HA 4.497 4.497 4.579 -0.082 RESID 24 (C): H 8.032 8.032 7.707 0.325 RESID 25 (G): H 7.977 7.977 8.672 -0.695 RESID 26 (G): H 8.098 8.098 7.776 0.322 RESID 27 (I): HA 3.847 3.847 4.096 -0.249 RESID 27 (I): H 8.317 8.317 8.293 0.024 RESID 28 (D): HA 4.848 4.848 4.897 -0.049 RESID 28 (D): H 7.216 7.216 8.072 -0.856 RESID 29 (L): HA 4.034 4.034 5.034 -1.000 RESID 29 (L): H 8.845 8.845 8.159 0.686 RESID 30 (P): HA 4.158 4.158 4.459 -0.301 RESID 31 (C): HA 4.172 4.172 4.601 -0.429 RESID 31 (C): H 7.310 7.310 8.220 -0.910 RESID 32 (V): HA 3.208 3.208 3.803 -0.595 RESID 32 (V): H 8.591 8.591 8.670 -0.079 RESID 33 (L): HA 3.707 3.707 4.038 -0.331 RESID 33 (L): H 8.447 8.447 7.588 0.859 RESID 34 (A): HA 4.101 4.101 4.255 -0.154 RESID 34 (A): H 7.540 7.540 7.668 -0.128 RESID 35 (A): HA 4.198 4.198 4.395 -0.197 RESID 35 (A): H 7.796 7.796 7.553 0.243 RESID 36 (L): HA 4.270 4.270 4.079 0.191 RESID 36 (L): H 7.850 7.850 8.726 -0.876 RESID 37 (K): HA 4.008 4.008 3.923 0.085 RESID 37 (K): H 7.336 7.336 8.397 -1.061 RESID 38 (A): HA 4.359 4.359 4.175 0.184 RESID 38 (A): H 7.863 7.863 7.352 0.511 RESID 39 (A): HA 4.625 4.625 4.379 0.246 RESID 39 (A): H 7.862 7.862 7.965 -0.103 RESID 40 (E): HA 4.030 4.030 3.939 0.091 RESID 40 (E): H 8.105 8.105 7.997 0.108 RESID 41 (G): H 8.868 8.868 8.490 0.378 RESID 42 (C): HA 4.827 4.827 5.079 -0.252 RESID 42 (C): H 8.402 8.402 8.584 -0.182 RESID 43 (A): HA 4.008 4.008 4.075 -0.067 RESID 43 (A): H 9.090 9.090 8.178 0.912 RESID 44 (S): HA 4.320 4.320 4.225 0.095 RESID 44 (S): H 8.421 8.421 8.538 -0.117 RESID 45 (C): HA 4.335 4.335 4.645 -0.310 RESID 45 (C): H 7.166 7.166 7.639 -0.473 RESID 46 (F): HA 4.610 4.610 4.616 -0.006 RESID 46 (F): H 8.084 8.084 7.758 0.326 RESID 47 (C): HA 4.213 4.213 3.411 0.802 RESID 47 (C): H 8.944 8.944 8.161 0.783 RESID 48 (E): HA 3.988 3.988 3.877 0.111 RESID 48 (E): H 7.982 7.982 7.885 0.097 RESID 49 (D): HA 4.627 4.627 4.453 0.174 RESID 49 (D): H 6.826 6.826 7.473 -0.647 RESID 50 (H): HA 4.636 4.636 4.964 -0.328 RESID 50 (H): H 7.297 7.297 7.402 -0.105 RESID 51 (C): HA 4.509 4.509 4.549 -0.040 RESID 51 (C): H 8.394 8.394 8.211 0.183 RESID 52 (H): HA 4.671 4.671 4.713 -0.042 RESID 52 (H): H 8.321 8.321 8.270 0.051 RESID 53 (G): H 9.149 9.149 8.703 0.446 RESID 54 (V): HA 4.053 4.053 4.382 -0.329 RESID 54 (V): H 8.993 8.993 8.075 0.918 RESID 55 (C): HA 4.237 4.237 4.212 0.025 RESID 55 (C): H 7.249 7.249 8.392 -1.143 RESID 56 (K): HA 4.108 4.108 4.227 -0.119 RESID 56 (K): H 6.535 6.535 8.059 -1.524 RESID 57 (D): HA 4.153 4.153 4.500 -0.347 RESID 57 (D): H 8.435 8.435 7.437 0.998 RESID 58 (L): HA 4.239 4.239 4.184 0.055 RESID 58 (L): H 7.690 7.690 8.120 -0.430 RESID 59 (H): HA 4.392 4.392 4.358 0.034 RESID 59 (H): H 7.947 7.947 7.614 0.333 RESID 60 (L): HA 4.348 4.348 4.582 -0.234 RESID 60 (L): H 7.780 7.780 7.487 0.293 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.045 RESID 4 (K): ----- 0.075 ----- ----- ----- 0.151 RESID 5 (C): ----- 0.075 ----- ----- ----- 0.835 RESID 6 (S): ----- 0.122 ----- ----- ----- 0.581 RESID 7 (V): ----- -0.071 ----- ----- ----- 0.168 RESID 8 (L): ----- -0.096 ----- ----- ----- -0.151 RESID 9 (K): ----- -0.014 ----- ----- ----- 0.342 RESID 10 (K): ----- -0.505 ----- ----- ----- 0.623 RESID 11 (V): ----- -0.253 ----- ----- ----- 0.301 RESID 12 (A): ----- -0.176 ----- ----- ----- 0.464 RESID 13 (C): ----- 0.466 ----- ----- ----- 0.429 RESID 14 (A): ----- -0.024 ----- ----- ----- -1.033 RESID 15 (A): ----- -0.127 ----- ----- ----- 1.367 RESID 16 (A): ----- -0.001 ----- ----- ----- 0.457 RESID 17 (I): ----- 0.415 ----- ----- ----- 0.081 RESID 18 (A): ----- 0.044 ----- ----- ----- 0.509 RESID 19 (G): ----- ----- ----- ----- ----- 0.534 RESID 20 (A): ----- -0.048 ----- ----- ----- 0.243 RESID 21 (V): ----- -0.383 ----- ----- ----- 0.363 RESID 22 (A): ----- 0.034 ----- ----- ----- -0.217 RESID 23 (A): ----- -0.047 ----- ----- ----- 0.408 RESID 24 (C): ----- -0.082 ----- ----- ----- 0.325 RESID 25 (G): ----- ----- ----- ----- ----- -0.695 RESID 26 (G): ----- ----- ----- ----- ----- 0.322 RESID 27 (I): ----- -0.249 ----- ----- ----- 0.024 RESID 28 (D): ----- -0.049 ----- ----- ----- -0.856 RESID 29 (L): ----- -1.000 ----- ----- ----- 0.686 RESID 30 (P): ----- -0.301 ----- ----- ----- ----- RESID 31 (C): ----- -0.429 ----- ----- ----- -0.910 RESID 32 (V): ----- -0.595 ----- ----- ----- -0.079 RESID 33 (L): ----- -0.331 ----- ----- ----- 0.859 RESID 34 (A): ----- -0.154 ----- ----- ----- -0.128 RESID 35 (A): ----- -0.197 ----- ----- ----- 0.243 RESID 36 (L): ----- 0.191 ----- ----- ----- -0.876 RESID 37 (K): ----- 0.085 ----- ----- ----- -1.061 RESID 38 (A): ----- 0.184 ----- ----- ----- 0.511 RESID 39 (A): ----- 0.246 ----- ----- ----- -0.103 RESID 40 (E): ----- 0.091 ----- ----- ----- 0.108 RESID 41 (G): ----- ----- ----- ----- ----- 0.378 RESID 42 (C): ----- -0.252 ----- ----- ----- -0.182 RESID 43 (A): ----- -0.067 ----- ----- ----- 0.912 RESID 44 (S): ----- 0.095 ----- ----- ----- -0.117 RESID 45 (C): ----- -0.310 ----- ----- ----- -0.473 RESID 46 (F): ----- -0.006 ----- ----- ----- 0.326 RESID 47 (C): ----- 0.802 ----- ----- ----- 0.783 RESID 48 (E): ----- 0.111 ----- ----- ----- 0.097 RESID 49 (D): ----- 0.174 ----- ----- ----- -0.647 RESID 50 (H): ----- -0.328 ----- ----- ----- -0.105 RESID 51 (C): ----- -0.040 ----- ----- ----- 0.183 RESID 52 (H): ----- -0.042 ----- ----- ----- 0.051 RESID 53 (G): ----- ----- ----- ----- ----- 0.446 RESID 54 (V): ----- -0.329 ----- ----- ----- 0.918 RESID 55 (C): ----- 0.025 ----- ----- ----- -1.143 RESID 56 (K): ----- -0.119 ----- ----- ----- -1.524 RESID 57 (D): ----- -0.347 ----- ----- ----- 0.998 RESID 58 (L): ----- 0.055 ----- ----- ----- -0.430 RESID 59 (H): ----- 0.034 ----- ----- ----- 0.333 RESID 60 (L): ----- -0.234 ----- ----- ----- 0.293 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.313 ppm Count: 64 Average Difference: -0.005 +/- 0.316 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: 0.593 ppm Count: 58 Average Difference: -0.103 +/- 0.589 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.164 0.615 RESID 2 (M): H 8.721 8.721 8.494 0.227 RESID 3 (G): H 8.466 8.466 8.068 0.398 RESID 4 (K): HA 4.319 4.319 4.298 0.020 RESID 4 (K): H 8.312 8.312 8.594 -0.282 RESID 5 (C): HA 4.582 4.582 4.722 -0.140 RESID 5 (C): H 8.745 8.745 8.284 0.461 RESID 6 (S): HA 4.505 4.505 4.604 -0.099 RESID 6 (S): H 8.457 8.457 8.290 0.167 RESID 7 (V): HA 3.740 3.740 3.801 -0.061 RESID 7 (V): H 8.591 8.591 8.467 0.124 RESID 8 (L): HA 4.140 4.140 4.344 -0.204 RESID 8 (L): H 7.751 7.751 7.862 -0.111 RESID 9 (K): HA 4.104 4.104 4.062 0.042 RESID 9 (K): H 7.834 7.834 8.409 -0.575 RESID 10 (K): HA 3.680 3.680 4.191 -0.511 RESID 10 (K): H 8.602 8.602 7.933 0.669 RESID 11 (V): HA 3.767 3.767 4.047 -0.280 RESID 11 (V): H 7.550 7.550 7.571 -0.021 RESID 12 (A): HA 4.267 4.267 4.480 -0.213 RESID 12 (A): H 7.911 7.911 7.599 0.312 RESID 13 (C): HA 4.621 4.621 4.265 0.356 RESID 13 (C): H 8.379 8.379 7.927 0.452 RESID 14 (A): HA 4.043 4.043 4.105 -0.062 RESID 14 (A): H 7.595 7.595 8.190 -0.595 RESID 15 (A): HA 4.235 4.235 4.160 0.075 RESID 15 (A): H 8.756 8.756 8.154 0.602 RESID 16 (A): HA 4.100 4.100 4.388 -0.288 RESID 16 (A): H 8.587 8.587 7.374 1.213 RESID 17 (I): HA 4.196 4.196 3.958 0.238 RESID 17 (I): H 8.505 8.505 8.605 -0.100 RESID 18 (A): HA 4.082 4.082 4.064 0.018 RESID 18 (A): H 8.304 8.304 7.897 0.407 RESID 19 (G): H 8.402 8.402 8.173 0.229 RESID 20 (A): HA 4.091 4.091 4.117 -0.026 RESID 20 (A): H 7.985 7.985 7.826 0.159 RESID 21 (V): HA 3.417 3.417 3.896 -0.479 RESID 21 (V): H 8.456 8.456 7.996 0.460 RESID 22 (A): HA 4.107 4.107 4.040 0.067 RESID 22 (A): H 7.878 7.878 7.956 -0.078 RESID 23 (A): HA 4.120 4.120 4.235 -0.115 RESID 23 (A): H 8.032 8.032 7.512 0.520 RESID 24 (C): HA 4.497 4.497 4.487 0.010 RESID 24 (C): H 8.032 8.032 7.587 0.445 RESID 25 (G): H 7.977 7.977 8.637 -0.660 RESID 26 (G): H 8.098 8.098 7.939 0.159 RESID 27 (I): HA 3.847 3.847 3.979 -0.132 RESID 27 (I): H 8.317 8.317 8.544 -0.227 RESID 28 (D): HA 4.848 4.848 4.786 0.062 RESID 28 (D): H 7.216 7.216 8.530 -1.314 RESID 29 (L): HA 4.034 4.034 4.924 -0.890 RESID 29 (L): H 8.845 8.845 8.112 0.733 RESID 30 (P): HA 4.158 4.158 4.421 -0.263 RESID 31 (C): HA 4.172 4.172 4.631 -0.459 RESID 31 (C): H 7.310 7.310 8.143 -0.833 RESID 32 (V): HA 3.208 3.208 3.674 -0.466 RESID 32 (V): H 8.591 8.591 8.443 0.148 RESID 33 (L): HA 3.707 3.707 4.003 -0.296 RESID 33 (L): H 8.447 8.447 7.567 0.880 RESID 34 (A): HA 4.101 4.101 4.133 -0.032 RESID 34 (A): H 7.540 7.540 7.854 -0.314 RESID 35 (A): HA 4.198 4.198 4.410 -0.212 RESID 35 (A): H 7.796 7.796 7.391 0.405 RESID 36 (L): HA 4.270 4.270 4.098 0.172 RESID 36 (L): H 7.850 7.850 8.670 -0.820 RESID 37 (K): HA 4.008 4.008 4.040 -0.032 RESID 37 (K): H 7.336 7.336 7.739 -0.403 RESID 38 (A): HA 4.359 4.359 4.377 -0.018 RESID 38 (A): H 7.863 7.863 7.399 0.464 RESID 39 (A): HA 4.625 4.625 4.277 0.348 RESID 39 (A): H 7.862 7.862 7.328 0.534 RESID 40 (E): HA 4.030 4.030 4.158 -0.128 RESID 40 (E): H 8.105 8.105 8.560 -0.455 RESID 41 (G): H 8.868 8.868 8.273 0.595 RESID 42 (C): HA 4.827 4.827 4.625 0.202 RESID 42 (C): H 8.402 8.402 8.759 -0.357 RESID 43 (A): HA 4.008 4.008 4.015 -0.007 RESID 43 (A): H 9.090 9.090 8.572 0.518 RESID 44 (S): HA 4.320 4.320 4.215 0.105 RESID 44 (S): H 8.421 8.421 8.244 0.177 RESID 45 (C): HA 4.335 4.335 4.298 0.037 RESID 45 (C): H 7.166 7.166 7.835 -0.669 RESID 46 (F): HA 4.610 4.610 4.045 0.565 RESID 46 (F): H 8.084 8.084 7.560 0.524 RESID 47 (C): HA 4.213 4.213 3.592 0.621 RESID 47 (C): H 8.944 8.944 8.007 0.937 RESID 48 (E): HA 3.988 3.988 4.067 -0.079 RESID 48 (E): H 7.982 7.982 7.528 0.454 RESID 49 (D): HA 4.627 4.627 4.494 0.133 RESID 49 (D): H 6.826 6.826 8.241 -1.415 RESID 50 (H): HA 4.636 4.636 4.756 -0.120 RESID 50 (H): H 7.297 7.297 7.743 -0.446 RESID 51 (C): HA 4.509 4.509 4.474 0.035 RESID 51 (C): H 8.394 8.394 8.125 0.269 RESID 52 (H): HA 4.671 4.671 4.511 0.160 RESID 52 (H): H 8.321 8.321 8.480 -0.159 RESID 53 (G): H 9.149 9.149 8.545 0.604 RESID 54 (V): HA 4.053 4.053 4.209 -0.156 RESID 54 (V): H 8.993 8.993 8.057 0.936 RESID 55 (C): HA 4.237 4.237 4.271 -0.034 RESID 55 (C): H 7.249 7.249 8.104 -0.855 RESID 56 (K): HA 4.108 4.108 4.653 -0.545 RESID 56 (K): H 6.535 6.535 7.753 -1.218 RESID 57 (D): HA 4.153 4.153 4.567 -0.414 RESID 57 (D): H 8.435 8.435 7.895 0.540 RESID 58 (L): HA 4.239 4.239 4.349 -0.110 RESID 58 (L): H 7.690 7.690 7.909 -0.219 RESID 59 (H): HA 4.392 4.392 4.225 0.167 RESID 59 (H): H 7.947 7.947 8.007 -0.060 RESID 60 (L): HA 4.348 4.348 4.704 -0.356 RESID 60 (L): H 7.780 7.780 8.177 -0.397 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.398 RESID 4 (K): ----- 0.020 ----- ----- ----- -0.282 RESID 5 (C): ----- -0.140 ----- ----- ----- 0.461 RESID 6 (S): ----- -0.099 ----- ----- ----- 0.167 RESID 7 (V): ----- -0.061 ----- ----- ----- 0.124 RESID 8 (L): ----- -0.204 ----- ----- ----- -0.111 RESID 9 (K): ----- 0.042 ----- ----- ----- -0.575 RESID 10 (K): ----- -0.511 ----- ----- ----- 0.669 RESID 11 (V): ----- -0.280 ----- ----- ----- -0.021 RESID 12 (A): ----- -0.213 ----- ----- ----- 0.312 RESID 13 (C): ----- 0.356 ----- ----- ----- 0.452 RESID 14 (A): ----- -0.062 ----- ----- ----- -0.595 RESID 15 (A): ----- 0.075 ----- ----- ----- 0.602 RESID 16 (A): ----- -0.288 ----- ----- ----- 1.213 RESID 17 (I): ----- 0.238 ----- ----- ----- -0.100 RESID 18 (A): ----- 0.018 ----- ----- ----- 0.407 RESID 19 (G): ----- ----- ----- ----- ----- 0.229 RESID 20 (A): ----- -0.026 ----- ----- ----- 0.159 RESID 21 (V): ----- -0.479 ----- ----- ----- 0.460 RESID 22 (A): ----- 0.067 ----- ----- ----- -0.078 RESID 23 (A): ----- -0.115 ----- ----- ----- 0.520 RESID 24 (C): ----- 0.010 ----- ----- ----- 0.445 RESID 25 (G): ----- ----- ----- ----- ----- -0.660 RESID 26 (G): ----- ----- ----- ----- ----- 0.159 RESID 27 (I): ----- -0.132 ----- ----- ----- -0.227 RESID 28 (D): ----- 0.062 ----- ----- ----- -1.314 RESID 29 (L): ----- -0.890 ----- ----- ----- 0.733 RESID 30 (P): ----- -0.263 ----- ----- ----- ----- RESID 31 (C): ----- -0.459 ----- ----- ----- -0.833 RESID 32 (V): ----- -0.466 ----- ----- ----- 0.148 RESID 33 (L): ----- -0.296 ----- ----- ----- 0.880 RESID 34 (A): ----- -0.032 ----- ----- ----- -0.314 RESID 35 (A): ----- -0.212 ----- ----- ----- 0.405 RESID 36 (L): ----- 0.172 ----- ----- ----- -0.820 RESID 37 (K): ----- -0.032 ----- ----- ----- -0.403 RESID 38 (A): ----- -0.018 ----- ----- ----- 0.464 RESID 39 (A): ----- 0.348 ----- ----- ----- 0.534 RESID 40 (E): ----- -0.128 ----- ----- ----- -0.455 RESID 41 (G): ----- ----- ----- ----- ----- 0.595 RESID 42 (C): ----- 0.202 ----- ----- ----- -0.357 RESID 43 (A): ----- -0.007 ----- ----- ----- 0.518 RESID 44 (S): ----- 0.105 ----- ----- ----- 0.177 RESID 45 (C): ----- 0.037 ----- ----- ----- -0.669 RESID 46 (F): ----- 0.565 ----- ----- ----- 0.524 RESID 47 (C): ----- 0.621 ----- ----- ----- 0.937 RESID 48 (E): ----- -0.079 ----- ----- ----- 0.454 RESID 49 (D): ----- 0.133 ----- ----- ----- -1.415 RESID 50 (H): ----- -0.120 ----- ----- ----- -0.446 RESID 51 (C): ----- 0.035 ----- ----- ----- 0.269 RESID 52 (H): ----- 0.160 ----- ----- ----- -0.159 RESID 53 (G): ----- ----- ----- ----- ----- 0.604 RESID 54 (V): ----- -0.156 ----- ----- ----- 0.936 RESID 55 (C): ----- -0.034 ----- ----- ----- -0.855 RESID 56 (K): ----- -0.545 ----- ----- ----- -1.218 RESID 57 (D): ----- -0.414 ----- ----- ----- 0.540 RESID 58 (L): ----- -0.110 ----- ----- ----- -0.219 RESID 59 (H): ----- 0.167 ----- ----- ----- -0.060 RESID 60 (L): ----- -0.356 ----- ----- ----- -0.397 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 64 Average Difference: 0.007 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 58 Average Difference: -0.054 +/- 0.585 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.676 0.103 RESID 2 (M): H 8.721 8.721 8.540 0.181 RESID 3 (G): H 8.466 8.466 7.956 0.510 RESID 4 (K): HA 4.319 4.319 4.293 0.026 RESID 4 (K): H 8.312 8.312 8.420 -0.108 RESID 5 (C): HA 4.582 4.582 4.724 -0.142 RESID 5 (C): H 8.745 8.745 8.302 0.443 RESID 6 (S): HA 4.505 4.505 4.444 0.061 RESID 6 (S): H 8.457 8.457 7.789 0.668 RESID 7 (V): HA 3.740 3.740 3.897 -0.157 RESID 7 (V): H 8.591 8.591 8.495 0.096 RESID 8 (L): HA 4.140 4.140 4.370 -0.230 RESID 8 (L): H 7.751 7.751 8.102 -0.351 RESID 9 (K): HA 4.104 4.104 4.254 -0.150 RESID 9 (K): H 7.834 7.834 8.325 -0.491 RESID 10 (K): HA 3.680 3.680 4.160 -0.480 RESID 10 (K): H 8.602 8.602 7.687 0.915 RESID 11 (V): HA 3.767 3.767 3.849 -0.082 RESID 11 (V): H 7.550 7.550 7.229 0.322 RESID 12 (A): HA 4.267 4.267 4.300 -0.033 RESID 12 (A): H 7.911 7.911 7.943 -0.032 RESID 13 (C): HA 4.621 4.621 4.198 0.423 RESID 13 (C): H 8.379 8.379 7.845 0.534 RESID 14 (A): HA 4.043 4.043 4.108 -0.065 RESID 14 (A): H 7.595 7.595 8.113 -0.518 RESID 15 (A): HA 4.235 4.235 4.103 0.132 RESID 15 (A): H 8.756 8.756 7.824 0.932 RESID 16 (A): HA 4.100 4.100 4.311 -0.210 RESID 16 (A): H 8.587 8.587 7.456 1.131 RESID 17 (I): HA 4.196 4.196 3.927 0.269 RESID 17 (I): H 8.505 8.505 8.382 0.123 RESID 18 (A): HA 4.082 4.082 4.074 0.008 RESID 18 (A): H 8.304 8.304 8.307 -0.003 RESID 19 (G): H 8.402 8.402 8.486 -0.084 RESID 20 (A): HA 4.091 4.091 4.121 -0.030 RESID 20 (A): H 7.985 7.985 7.703 0.282 RESID 21 (V): HA 3.417 3.417 3.780 -0.363 RESID 21 (V): H 8.456 8.456 8.290 0.166 RESID 22 (A): HA 4.107 4.107 4.068 0.039 RESID 22 (A): H 7.878 7.878 7.845 0.033 RESID 23 (A): HA 4.120 4.120 4.191 -0.071 RESID 23 (A): H 8.032 8.032 7.543 0.489 RESID 24 (C): HA 4.497 4.497 4.502 -0.005 RESID 24 (C): H 8.032 8.032 7.717 0.315 RESID 25 (G): H 7.977 7.977 8.614 -0.637 RESID 26 (G): H 8.098 8.098 7.734 0.364 RESID 27 (I): HA 3.847 3.847 4.105 -0.258 RESID 27 (I): H 8.317 8.317 8.291 0.026 RESID 28 (D): HA 4.848 4.848 4.890 -0.042 RESID 28 (D): H 7.216 7.216 8.162 -0.946 RESID 29 (L): HA 4.034 4.034 4.971 -0.937 RESID 29 (L): H 8.845 8.845 8.019 0.826 RESID 30 (P): HA 4.158 4.158 4.444 -0.286 RESID 31 (C): HA 4.172 4.172 4.487 -0.315 RESID 31 (C): H 7.310 7.310 8.077 -0.767 RESID 32 (V): HA 3.208 3.208 3.959 -0.751 RESID 32 (V): H 8.591 8.591 8.426 0.165 RESID 33 (L): HA 3.707 3.707 3.942 -0.235 RESID 33 (L): H 8.447 8.447 7.506 0.941 RESID 34 (A): HA 4.101 4.101 4.044 0.057 RESID 34 (A): H 7.540 7.540 7.498 0.042 RESID 35 (A): HA 4.198 4.198 4.387 -0.189 RESID 35 (A): H 7.796 7.796 7.393 0.403 RESID 36 (L): HA 4.270 4.270 4.063 0.207 RESID 36 (L): H 7.850 7.850 8.682 -0.832 RESID 37 (K): HA 4.008 4.008 4.007 0.001 RESID 37 (K): H 7.336 7.336 7.954 -0.618 RESID 38 (A): HA 4.359 4.359 4.422 -0.063 RESID 38 (A): H 7.863 7.863 7.356 0.507 RESID 39 (A): HA 4.625 4.625 4.302 0.323 RESID 39 (A): H 7.862 7.862 7.423 0.439 RESID 40 (E): HA 4.030 4.030 4.105 -0.075 RESID 40 (E): H 8.105 8.105 8.558 -0.453 RESID 41 (G): H 8.868 8.868 8.424 0.444 RESID 42 (C): HA 4.827 4.827 4.976 -0.149 RESID 42 (C): H 8.402 8.402 8.559 -0.157 RESID 43 (A): HA 4.008 4.008 4.089 -0.081 RESID 43 (A): H 9.090 9.090 8.439 0.651 RESID 44 (S): HA 4.320 4.320 4.225 0.095 RESID 44 (S): H 8.421 8.421 8.359 0.062 RESID 45 (C): HA 4.335 4.335 4.361 -0.026 RESID 45 (C): H 7.166 7.166 7.650 -0.484 RESID 46 (F): HA 4.610 4.610 4.210 0.400 RESID 46 (F): H 8.084 8.084 7.516 0.568 RESID 47 (C): HA 4.213 4.213 3.479 0.734 RESID 47 (C): H 8.944 8.944 8.077 0.867 RESID 48 (E): HA 3.988 3.988 4.004 -0.016 RESID 48 (E): H 7.982 7.982 7.445 0.537 RESID 49 (D): HA 4.627 4.627 4.523 0.104 RESID 49 (D): H 6.826 6.826 7.335 -0.509 RESID 50 (H): HA 4.636 4.636 4.950 -0.314 RESID 50 (H): H 7.297 7.297 7.208 0.089 RESID 51 (C): HA 4.509 4.509 4.523 -0.014 RESID 51 (C): H 8.394 8.394 8.816 -0.422 RESID 52 (H): HA 4.671 4.671 4.666 0.005 RESID 52 (H): H 8.321 8.321 7.874 0.447 RESID 53 (G): H 9.149 9.149 8.780 0.369 RESID 54 (V): HA 4.053 4.053 4.118 -0.065 RESID 54 (V): H 8.993 8.993 8.201 0.792 RESID 55 (C): HA 4.237 4.237 4.231 0.006 RESID 55 (C): H 7.249 7.249 7.957 -0.708 RESID 56 (K): HA 4.108 4.108 4.376 -0.268 RESID 56 (K): H 6.535 6.535 7.361 -0.826 RESID 57 (D): HA 4.153 4.153 4.383 -0.230 RESID 57 (D): H 8.435 8.435 7.758 0.677 RESID 58 (L): HA 4.239 4.239 4.286 -0.047 RESID 58 (L): H 7.690 7.690 7.946 -0.256 RESID 59 (H): HA 4.392 4.392 4.330 0.062 RESID 59 (H): H 7.947 7.947 7.673 0.274 RESID 60 (L): HA 4.348 4.348 4.685 -0.337 RESID 60 (L): H 7.780 7.780 7.853 -0.073 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.510 RESID 4 (K): ----- 0.026 ----- ----- ----- -0.108 RESID 5 (C): ----- -0.142 ----- ----- ----- 0.443 RESID 6 (S): ----- 0.061 ----- ----- ----- 0.668 RESID 7 (V): ----- -0.157 ----- ----- ----- 0.096 RESID 8 (L): ----- -0.230 ----- ----- ----- -0.351 RESID 9 (K): ----- -0.150 ----- ----- ----- -0.491 RESID 10 (K): ----- -0.480 ----- ----- ----- 0.915 RESID 11 (V): ----- -0.082 ----- ----- ----- 0.322 RESID 12 (A): ----- -0.033 ----- ----- ----- -0.032 RESID 13 (C): ----- 0.423 ----- ----- ----- 0.534 RESID 14 (A): ----- -0.065 ----- ----- ----- -0.518 RESID 15 (A): ----- 0.132 ----- ----- ----- 0.932 RESID 16 (A): ----- -0.210 ----- ----- ----- 1.131 RESID 17 (I): ----- 0.269 ----- ----- ----- 0.123 RESID 18 (A): ----- 0.008 ----- ----- ----- -0.003 RESID 19 (G): ----- ----- ----- ----- ----- -0.084 RESID 20 (A): ----- -0.030 ----- ----- ----- 0.282 RESID 21 (V): ----- -0.363 ----- ----- ----- 0.166 RESID 22 (A): ----- 0.039 ----- ----- ----- 0.033 RESID 23 (A): ----- -0.071 ----- ----- ----- 0.489 RESID 24 (C): ----- -0.005 ----- ----- ----- 0.315 RESID 25 (G): ----- ----- ----- ----- ----- -0.637 RESID 26 (G): ----- ----- ----- ----- ----- 0.364 RESID 27 (I): ----- -0.258 ----- ----- ----- 0.026 RESID 28 (D): ----- -0.042 ----- ----- ----- -0.946 RESID 29 (L): ----- -0.937 ----- ----- ----- 0.826 RESID 30 (P): ----- -0.286 ----- ----- ----- ----- RESID 31 (C): ----- -0.315 ----- ----- ----- -0.767 RESID 32 (V): ----- -0.751 ----- ----- ----- 0.165 RESID 33 (L): ----- -0.235 ----- ----- ----- 0.941 RESID 34 (A): ----- 0.057 ----- ----- ----- 0.042 RESID 35 (A): ----- -0.189 ----- ----- ----- 0.403 RESID 36 (L): ----- 0.207 ----- ----- ----- -0.832 RESID 37 (K): ----- 0.001 ----- ----- ----- -0.618 RESID 38 (A): ----- -0.063 ----- ----- ----- 0.507 RESID 39 (A): ----- 0.323 ----- ----- ----- 0.439 RESID 40 (E): ----- -0.075 ----- ----- ----- -0.453 RESID 41 (G): ----- ----- ----- ----- ----- 0.444 RESID 42 (C): ----- -0.149 ----- ----- ----- -0.157 RESID 43 (A): ----- -0.081 ----- ----- ----- 0.651 RESID 44 (S): ----- 0.095 ----- ----- ----- 0.062 RESID 45 (C): ----- -0.026 ----- ----- ----- -0.484 RESID 46 (F): ----- 0.400 ----- ----- ----- 0.568 RESID 47 (C): ----- 0.734 ----- ----- ----- 0.867 RESID 48 (E): ----- -0.016 ----- ----- ----- 0.537 RESID 49 (D): ----- 0.104 ----- ----- ----- -0.509 RESID 50 (H): ----- -0.314 ----- ----- ----- 0.089 RESID 51 (C): ----- -0.014 ----- ----- ----- -0.422 RESID 52 (H): ----- 0.005 ----- ----- ----- 0.447 RESID 53 (G): ----- ----- ----- ----- ----- 0.369 RESID 54 (V): ----- -0.065 ----- ----- ----- 0.792 RESID 55 (C): ----- 0.006 ----- ----- ----- -0.708 RESID 56 (K): ----- -0.268 ----- ----- ----- -0.826 RESID 57 (D): ----- -0.230 ----- ----- ----- 0.677 RESID 58 (L): ----- -0.047 ----- ----- ----- -0.256 RESID 59 (H): ----- 0.062 ----- ----- ----- 0.274 RESID 60 (L): ----- -0.337 ----- ----- ----- -0.073 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.284 ppm Count: 64 Average Difference: 0.012 +/- 0.286 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: 0.531 ppm Count: 58 Average Difference: -0.127 +/- 0.521 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.878 -0.099 RESID 2 (M): H 8.721 8.721 8.596 0.125 RESID 3 (G): H 8.466 8.466 8.111 0.355 RESID 4 (K): HA 4.319 4.319 4.220 0.099 RESID 4 (K): H 8.312 8.312 8.018 0.294 RESID 5 (C): HA 4.582 4.582 4.472 0.110 RESID 5 (C): H 8.745 8.745 7.815 0.930 RESID 6 (S): HA 4.505 4.505 4.317 0.188 RESID 6 (S): H 8.457 8.457 8.334 0.123 RESID 7 (V): HA 3.740 3.740 3.858 -0.118 RESID 7 (V): H 8.591 8.591 8.568 0.023 RESID 8 (L): HA 4.140 4.140 4.300 -0.160 RESID 8 (L): H 7.751 7.751 7.938 -0.187 RESID 9 (K): HA 4.104 4.104 4.109 -0.005 RESID 9 (K): H 7.834 7.834 8.323 -0.489 RESID 10 (K): HA 3.680 3.680 4.109 -0.429 RESID 10 (K): H 8.602 8.602 7.762 0.840 RESID 11 (V): HA 3.767 3.767 3.972 -0.205 RESID 11 (V): H 7.550 7.550 7.381 0.169 RESID 12 (A): HA 4.267 4.267 4.341 -0.074 RESID 12 (A): H 7.911 7.911 7.539 0.372 RESID 13 (C): HA 4.621 4.621 4.185 0.436 RESID 13 (C): H 8.379 8.379 8.467 -0.088 RESID 14 (A): HA 4.043 4.043 4.065 -0.022 RESID 14 (A): H 7.595 7.595 8.295 -0.700 RESID 15 (A): HA 4.235 4.235 4.104 0.131 RESID 15 (A): H 8.756 8.756 8.218 0.538 RESID 16 (A): HA 4.100 4.100 4.183 -0.083 RESID 16 (A): H 8.587 8.587 7.835 0.752 RESID 17 (I): HA 4.196 4.196 3.861 0.335 RESID 17 (I): H 8.505 8.505 8.231 0.274 RESID 18 (A): HA 4.082 4.082 4.051 0.031 RESID 18 (A): H 8.304 8.304 8.663 -0.359 RESID 19 (G): H 8.402 8.402 8.109 0.293 RESID 20 (A): HA 4.091 4.091 4.128 -0.037 RESID 20 (A): H 7.985 7.985 7.820 0.165 RESID 21 (V): HA 3.417 3.417 3.647 -0.230 RESID 21 (V): H 8.456 8.456 7.685 0.771 RESID 22 (A): HA 4.107 4.107 4.019 0.088 RESID 22 (A): H 7.878 7.878 8.141 -0.263 RESID 23 (A): HA 4.120 4.120 4.182 -0.062 RESID 23 (A): H 8.032 8.032 7.889 0.143 RESID 24 (C): HA 4.497 4.497 4.530 -0.033 RESID 24 (C): H 8.032 8.032 7.765 0.267 RESID 25 (G): H 7.977 7.977 8.579 -0.602 RESID 26 (G): H 8.098 8.098 7.633 0.465 RESID 27 (I): HA 3.847 3.847 3.921 -0.074 RESID 27 (I): H 8.317 8.317 8.434 -0.117 RESID 28 (D): HA 4.848 4.848 4.936 -0.088 RESID 28 (D): H 7.216 7.216 8.470 -1.254 RESID 29 (L): HA 4.034 4.034 4.924 -0.890 RESID 29 (L): H 8.845 8.845 7.714 1.131 RESID 30 (P): HA 4.158 4.158 4.434 -0.276 RESID 31 (C): HA 4.172 4.172 4.525 -0.353 RESID 31 (C): H 7.310 7.310 7.984 -0.674 RESID 32 (V): HA 3.208 3.208 3.796 -0.588 RESID 32 (V): H 8.591 8.591 8.728 -0.137 RESID 33 (L): HA 3.707 3.707 3.996 -0.289 RESID 33 (L): H 8.447 8.447 7.705 0.742 RESID 34 (A): HA 4.101 4.101 4.149 -0.048 RESID 34 (A): H 7.540 7.540 7.573 -0.033 RESID 35 (A): HA 4.198 4.198 4.423 -0.225 RESID 35 (A): H 7.796 7.796 7.421 0.375 RESID 36 (L): HA 4.270 4.270 4.060 0.210 RESID 36 (L): H 7.850 7.850 8.855 -1.005 RESID 37 (K): HA 4.008 4.008 3.984 0.024 RESID 37 (K): H 7.336 7.336 7.593 -0.257 RESID 38 (A): HA 4.359 4.359 4.279 0.080 RESID 38 (A): H 7.863 7.863 7.360 0.503 RESID 39 (A): HA 4.625 4.625 4.305 0.320 RESID 39 (A): H 7.862 7.862 7.629 0.233 RESID 40 (E): HA 4.030 4.030 4.206 -0.176 RESID 40 (E): H 8.105 8.105 8.623 -0.518 RESID 41 (G): H 8.868 8.868 7.458 1.410 RESID 42 (C): HA 4.827 4.827 4.801 0.026 RESID 42 (C): H 8.402 8.402 8.583 -0.181 RESID 43 (A): HA 4.008 4.008 4.109 -0.101 RESID 43 (A): H 9.090 9.090 8.506 0.584 RESID 44 (S): HA 4.320 4.320 4.261 0.059 RESID 44 (S): H 8.421 8.421 8.307 0.114 RESID 45 (C): HA 4.335 4.335 4.373 -0.038 RESID 45 (C): H 7.166 7.166 7.853 -0.687 RESID 46 (F): HA 4.610 4.610 4.259 0.351 RESID 46 (F): H 8.084 8.084 7.634 0.450 RESID 47 (C): HA 4.213 4.213 3.509 0.704 RESID 47 (C): H 8.944 8.944 8.382 0.562 RESID 48 (E): HA 3.988 3.988 4.040 -0.052 RESID 48 (E): H 7.982 7.982 7.462 0.520 RESID 49 (D): HA 4.627 4.627 4.396 0.231 RESID 49 (D): H 6.826 6.826 7.882 -1.056 RESID 50 (H): HA 4.636 4.636 4.756 -0.120 RESID 50 (H): H 7.297 7.297 7.665 -0.368 RESID 51 (C): HA 4.509 4.509 4.495 0.014 RESID 51 (C): H 8.394 8.394 8.319 0.075 RESID 52 (H): HA 4.671 4.671 4.569 0.102 RESID 52 (H): H 8.321 8.321 8.477 -0.156 RESID 53 (G): H 9.149 9.149 8.584 0.565 RESID 54 (V): HA 4.053 4.053 4.173 -0.120 RESID 54 (V): H 8.993 8.993 8.089 0.904 RESID 55 (C): HA 4.237 4.237 4.181 0.056 RESID 55 (C): H 7.249 7.249 8.252 -1.003 RESID 56 (K): HA 4.108 4.108 4.257 -0.149 RESID 56 (K): H 6.535 6.535 7.727 -1.192 RESID 57 (D): HA 4.153 4.153 4.585 -0.432 RESID 57 (D): H 8.435 8.435 7.876 0.559 RESID 58 (L): HA 4.239 4.239 4.424 -0.185 RESID 58 (L): H 7.690 7.690 8.215 -0.525 RESID 59 (H): HA 4.392 4.392 4.307 0.085 RESID 59 (H): H 7.947 7.947 8.149 -0.202 RESID 60 (L): HA 4.348 4.348 4.799 -0.451 RESID 60 (L): H 7.780 7.780 8.674 -0.893 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.355 RESID 4 (K): ----- 0.099 ----- ----- ----- 0.294 RESID 5 (C): ----- 0.110 ----- ----- ----- 0.930 RESID 6 (S): ----- 0.188 ----- ----- ----- 0.123 RESID 7 (V): ----- -0.118 ----- ----- ----- 0.023 RESID 8 (L): ----- -0.160 ----- ----- ----- -0.187 RESID 9 (K): ----- -0.005 ----- ----- ----- -0.489 RESID 10 (K): ----- -0.429 ----- ----- ----- 0.840 RESID 11 (V): ----- -0.205 ----- ----- ----- 0.169 RESID 12 (A): ----- -0.074 ----- ----- ----- 0.372 RESID 13 (C): ----- 0.436 ----- ----- ----- -0.088 RESID 14 (A): ----- -0.022 ----- ----- ----- -0.700 RESID 15 (A): ----- 0.131 ----- ----- ----- 0.538 RESID 16 (A): ----- -0.083 ----- ----- ----- 0.752 RESID 17 (I): ----- 0.335 ----- ----- ----- 0.274 RESID 18 (A): ----- 0.031 ----- ----- ----- -0.359 RESID 19 (G): ----- ----- ----- ----- ----- 0.293 RESID 20 (A): ----- -0.037 ----- ----- ----- 0.165 RESID 21 (V): ----- -0.230 ----- ----- ----- 0.771 RESID 22 (A): ----- 0.088 ----- ----- ----- -0.263 RESID 23 (A): ----- -0.062 ----- ----- ----- 0.143 RESID 24 (C): ----- -0.033 ----- ----- ----- 0.267 RESID 25 (G): ----- ----- ----- ----- ----- -0.602 RESID 26 (G): ----- ----- ----- ----- ----- 0.465 RESID 27 (I): ----- -0.074 ----- ----- ----- -0.117 RESID 28 (D): ----- -0.088 ----- ----- ----- -1.254 RESID 29 (L): ----- -0.890 ----- ----- ----- 1.131 RESID 30 (P): ----- -0.276 ----- ----- ----- ----- RESID 31 (C): ----- -0.353 ----- ----- ----- -0.674 RESID 32 (V): ----- -0.588 ----- ----- ----- -0.137 RESID 33 (L): ----- -0.289 ----- ----- ----- 0.742 RESID 34 (A): ----- -0.048 ----- ----- ----- -0.033 RESID 35 (A): ----- -0.225 ----- ----- ----- 0.375 RESID 36 (L): ----- 0.210 ----- ----- ----- -1.005 RESID 37 (K): ----- 0.024 ----- ----- ----- -0.257 RESID 38 (A): ----- 0.080 ----- ----- ----- 0.503 RESID 39 (A): ----- 0.320 ----- ----- ----- 0.233 RESID 40 (E): ----- -0.176 ----- ----- ----- -0.518 RESID 41 (G): ----- ----- ----- ----- ----- 1.410 RESID 42 (C): ----- 0.026 ----- ----- ----- -0.181 RESID 43 (A): ----- -0.101 ----- ----- ----- 0.584 RESID 44 (S): ----- 0.059 ----- ----- ----- 0.114 RESID 45 (C): ----- -0.038 ----- ----- ----- -0.687 RESID 46 (F): ----- 0.351 ----- ----- ----- 0.450 RESID 47 (C): ----- 0.704 ----- ----- ----- 0.562 RESID 48 (E): ----- -0.052 ----- ----- ----- 0.520 RESID 49 (D): ----- 0.231 ----- ----- ----- -1.056 RESID 50 (H): ----- -0.120 ----- ----- ----- -0.368 RESID 51 (C): ----- 0.014 ----- ----- ----- 0.075 RESID 52 (H): ----- 0.102 ----- ----- ----- -0.156 RESID 53 (G): ----- ----- ----- ----- ----- 0.565 RESID 54 (V): ----- -0.120 ----- ----- ----- 0.904 RESID 55 (C): ----- 0.056 ----- ----- ----- -1.003 RESID 56 (K): ----- -0.149 ----- ----- ----- -1.192 RESID 57 (D): ----- -0.432 ----- ----- ----- 0.559 RESID 58 (L): ----- -0.185 ----- ----- ----- -0.525 RESID 59 (H): ----- 0.085 ----- ----- ----- -0.202 RESID 60 (L): ----- -0.451 ----- ----- ----- -0.893 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 64 Average Difference: -0.015 +/- 0.299 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: 0.600 ppm Count: 58 Average Difference: -0.046 +/- 0.603 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.582 0.197 RESID 2 (M): H 8.721 8.721 8.368 0.353 RESID 3 (G): H 8.466 8.466 7.772 0.694 RESID 4 (K): HA 4.319 4.319 4.264 0.055 RESID 4 (K): H 8.312 8.312 8.569 -0.257 RESID 5 (C): HA 4.582 4.582 4.743 -0.161 RESID 5 (C): H 8.745 8.745 8.355 0.390 RESID 6 (S): HA 4.505 4.505 4.373 0.132 RESID 6 (S): H 8.457 8.457 8.010 0.447 RESID 7 (V): HA 3.740 3.740 3.755 -0.014 RESID 7 (V): H 8.591 8.591 8.654 -0.063 RESID 8 (L): HA 4.140 4.140 4.285 -0.145 RESID 8 (L): H 7.751 7.751 7.931 -0.180 RESID 9 (K): HA 4.104 4.104 4.192 -0.088 RESID 9 (K): H 7.834 7.834 8.200 -0.366 RESID 10 (K): HA 3.680 3.680 4.295 -0.615 RESID 10 (K): H 8.602 8.602 8.034 0.568 RESID 11 (V): HA 3.767 3.767 3.879 -0.112 RESID 11 (V): H 7.550 7.550 7.301 0.249 RESID 12 (A): HA 4.267 4.267 4.493 -0.226 RESID 12 (A): H 7.911 7.911 7.399 0.512 RESID 13 (C): HA 4.621 4.621 4.178 0.443 RESID 13 (C): H 8.379 8.379 7.940 0.439 RESID 14 (A): HA 4.043 4.043 4.095 -0.052 RESID 14 (A): H 7.595 7.595 8.461 -0.866 RESID 15 (A): HA 4.235 4.235 4.245 -0.010 RESID 15 (A): H 8.756 8.756 7.309 1.447 RESID 16 (A): HA 4.100 4.100 4.116 -0.016 RESID 16 (A): H 8.587 8.587 8.024 0.563 RESID 17 (I): HA 4.196 4.196 3.785 0.411 RESID 17 (I): H 8.505 8.505 8.590 -0.085 RESID 18 (A): HA 4.082 4.082 4.050 0.032 RESID 18 (A): H 8.304 8.304 7.782 0.522 RESID 19 (G): H 8.402 8.402 7.834 0.568 RESID 20 (A): HA 4.091 4.091 4.192 -0.101 RESID 20 (A): H 7.985 7.985 7.622 0.363 RESID 21 (V): HA 3.417 3.417 3.792 -0.375 RESID 21 (V): H 8.456 8.456 8.249 0.207 RESID 22 (A): HA 4.107 4.107 4.031 0.076 RESID 22 (A): H 7.878 7.878 8.096 -0.218 RESID 23 (A): HA 4.120 4.120 4.135 -0.015 RESID 23 (A): H 8.032 8.032 7.581 0.451 RESID 24 (C): HA 4.497 4.497 4.522 -0.025 RESID 24 (C): H 8.032 8.032 7.863 0.169 RESID 25 (G): H 7.977 7.977 8.593 -0.616 RESID 26 (G): H 8.098 8.098 7.818 0.280 RESID 27 (I): HA 3.847 3.847 4.177 -0.330 RESID 27 (I): H 8.317 8.317 8.324 -0.007 RESID 28 (D): HA 4.848 4.848 4.992 -0.144 RESID 28 (D): H 7.216 7.216 8.481 -1.265 RESID 29 (L): HA 4.034 4.034 4.926 -0.892 RESID 29 (L): H 8.845 8.845 7.845 1.000 RESID 30 (P): HA 4.158 4.158 4.402 -0.244 RESID 31 (C): HA 4.172 4.172 4.517 -0.345 RESID 31 (C): H 7.310 7.310 8.060 -0.750 RESID 32 (V): HA 3.208 3.208 3.919 -0.711 RESID 32 (V): H 8.591 8.591 8.562 0.029 RESID 33 (L): HA 3.707 3.707 4.058 -0.351 RESID 33 (L): H 8.447 8.447 7.533 0.914 RESID 34 (A): HA 4.101 4.101 4.351 -0.250 RESID 34 (A): H 7.540 7.540 7.891 -0.351 RESID 35 (A): HA 4.198 4.198 4.355 -0.157 RESID 35 (A): H 7.796 7.796 7.618 0.178 RESID 36 (L): HA 4.270 4.270 4.080 0.190 RESID 36 (L): H 7.850 7.850 8.702 -0.852 RESID 37 (K): HA 4.008 4.008 3.911 0.097 RESID 37 (K): H 7.336 7.336 8.182 -0.846 RESID 38 (A): HA 4.359 4.359 4.128 0.231 RESID 38 (A): H 7.863 7.863 7.321 0.542 RESID 39 (A): HA 4.625 4.625 4.230 0.395 RESID 39 (A): H 7.862 7.862 7.682 0.180 RESID 40 (E): HA 4.030 4.030 4.061 -0.031 RESID 40 (E): H 8.105 8.105 8.597 -0.492 RESID 41 (G): H 8.868 8.868 8.221 0.647 RESID 42 (C): HA 4.827 4.827 4.971 -0.144 RESID 42 (C): H 8.402 8.402 8.403 -0.001 RESID 43 (A): HA 4.008 4.008 4.108 -0.100 RESID 43 (A): H 9.090 9.090 8.594 0.496 RESID 44 (S): HA 4.320 4.320 4.101 0.219 RESID 44 (S): H 8.421 8.421 8.171 0.250 RESID 45 (C): HA 4.335 4.335 4.208 0.127 RESID 45 (C): H 7.166 7.166 7.380 -0.214 RESID 46 (F): HA 4.610 4.610 4.144 0.466 RESID 46 (F): H 8.084 8.084 7.672 0.412 RESID 47 (C): HA 4.213 4.213 3.577 0.636 RESID 47 (C): H 8.944 8.944 8.317 0.627 RESID 48 (E): HA 3.988 3.988 4.131 -0.143 RESID 48 (E): H 7.982 7.982 7.461 0.521 RESID 49 (D): HA 4.627 4.627 4.499 0.128 RESID 49 (D): H 6.826 6.826 8.459 -1.633 RESID 50 (H): HA 4.636 4.636 4.246 0.390 RESID 50 (H): H 7.297 7.297 8.145 -0.848 RESID 51 (C): HA 4.509 4.509 4.482 0.027 RESID 51 (C): H 8.394 8.394 8.296 0.098 RESID 52 (H): HA 4.671 4.671 4.510 0.161 RESID 52 (H): H 8.321 8.321 8.508 -0.187 RESID 53 (G): H 9.149 9.149 8.642 0.507 RESID 54 (V): HA 4.053 4.053 4.422 -0.369 RESID 54 (V): H 8.993 8.993 8.143 0.850 RESID 55 (C): HA 4.237 4.237 4.214 0.023 RESID 55 (C): H 7.249 7.249 8.517 -1.268 RESID 56 (K): HA 4.108 4.108 4.217 -0.109 RESID 56 (K): H 6.535 6.535 8.051 -1.516 RESID 57 (D): HA 4.153 4.153 4.613 -0.460 RESID 57 (D): H 8.435 8.435 7.913 0.522 RESID 58 (L): HA 4.239 4.239 4.396 -0.157 RESID 58 (L): H 7.690 7.690 8.036 -0.346 RESID 59 (H): HA 4.392 4.392 4.354 0.038 RESID 59 (H): H 7.947 7.947 7.580 0.367 RESID 60 (L): HA 4.348 4.348 4.740 -0.392 RESID 60 (L): H 7.780 7.780 8.506 -0.726 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.694 RESID 4 (K): ----- 0.055 ----- ----- ----- -0.257 RESID 5 (C): ----- -0.161 ----- ----- ----- 0.390 RESID 6 (S): ----- 0.132 ----- ----- ----- 0.447 RESID 7 (V): ----- -0.014 ----- ----- ----- -0.063 RESID 8 (L): ----- -0.145 ----- ----- ----- -0.180 RESID 9 (K): ----- -0.088 ----- ----- ----- -0.366 RESID 10 (K): ----- -0.615 ----- ----- ----- 0.568 RESID 11 (V): ----- -0.112 ----- ----- ----- 0.249 RESID 12 (A): ----- -0.226 ----- ----- ----- 0.512 RESID 13 (C): ----- 0.443 ----- ----- ----- 0.439 RESID 14 (A): ----- -0.052 ----- ----- ----- -0.866 RESID 15 (A): ----- -0.010 ----- ----- ----- 1.447 RESID 16 (A): ----- -0.016 ----- ----- ----- 0.563 RESID 17 (I): ----- 0.411 ----- ----- ----- -0.085 RESID 18 (A): ----- 0.032 ----- ----- ----- 0.522 RESID 19 (G): ----- ----- ----- ----- ----- 0.568 RESID 20 (A): ----- -0.101 ----- ----- ----- 0.363 RESID 21 (V): ----- -0.375 ----- ----- ----- 0.207 RESID 22 (A): ----- 0.076 ----- ----- ----- -0.218 RESID 23 (A): ----- -0.015 ----- ----- ----- 0.451 RESID 24 (C): ----- -0.025 ----- ----- ----- 0.169 RESID 25 (G): ----- ----- ----- ----- ----- -0.616 RESID 26 (G): ----- ----- ----- ----- ----- 0.280 RESID 27 (I): ----- -0.330 ----- ----- ----- -0.007 RESID 28 (D): ----- -0.144 ----- ----- ----- -1.265 RESID 29 (L): ----- -0.892 ----- ----- ----- 1.000 RESID 30 (P): ----- -0.244 ----- ----- ----- ----- RESID 31 (C): ----- -0.345 ----- ----- ----- -0.750 RESID 32 (V): ----- -0.711 ----- ----- ----- 0.029 RESID 33 (L): ----- -0.351 ----- ----- ----- 0.914 RESID 34 (A): ----- -0.250 ----- ----- ----- -0.351 RESID 35 (A): ----- -0.157 ----- ----- ----- 0.178 RESID 36 (L): ----- 0.190 ----- ----- ----- -0.852 RESID 37 (K): ----- 0.097 ----- ----- ----- -0.846 RESID 38 (A): ----- 0.231 ----- ----- ----- 0.542 RESID 39 (A): ----- 0.395 ----- ----- ----- 0.180 RESID 40 (E): ----- -0.031 ----- ----- ----- -0.492 RESID 41 (G): ----- ----- ----- ----- ----- 0.647 RESID 42 (C): ----- -0.144 ----- ----- ----- -0.001 RESID 43 (A): ----- -0.100 ----- ----- ----- 0.496 RESID 44 (S): ----- 0.219 ----- ----- ----- 0.250 RESID 45 (C): ----- 0.127 ----- ----- ----- -0.214 RESID 46 (F): ----- 0.466 ----- ----- ----- 0.412 RESID 47 (C): ----- 0.636 ----- ----- ----- 0.627 RESID 48 (E): ----- -0.143 ----- ----- ----- 0.521 RESID 49 (D): ----- 0.128 ----- ----- ----- -1.633 RESID 50 (H): ----- 0.390 ----- ----- ----- -0.848 RESID 51 (C): ----- 0.027 ----- ----- ----- 0.098 RESID 52 (H): ----- 0.161 ----- ----- ----- -0.187 RESID 53 (G): ----- ----- ----- ----- ----- 0.507 RESID 54 (V): ----- -0.369 ----- ----- ----- 0.850 RESID 55 (C): ----- 0.023 ----- ----- ----- -1.268 RESID 56 (K): ----- -0.109 ----- ----- ----- -1.516 RESID 57 (D): ----- -0.460 ----- ----- ----- 0.522 RESID 58 (L): ----- -0.157 ----- ----- ----- -0.346 RESID 59 (H): ----- 0.038 ----- ----- ----- 0.367 RESID 60 (L): ----- -0.392 ----- ----- ----- -0.726 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 64 Average Difference: 0.016 +/- 0.300 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.641 ppm Count: 58 Average Difference: -0.042 +/- 0.646 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.709 0.070 RESID 2 (M): H 8.721 8.721 8.967 -0.246 RESID 3 (G): H 8.466 8.466 7.384 1.082 RESID 4 (K): HA 4.319 4.319 4.267 0.052 RESID 4 (K): H 8.312 8.312 8.325 -0.013 RESID 5 (C): HA 4.582 4.582 4.775 -0.193 RESID 5 (C): H 8.745 8.745 7.949 0.796 RESID 6 (S): HA 4.505 4.505 4.589 -0.084 RESID 6 (S): H 8.457 8.457 8.276 0.181 RESID 7 (V): HA 3.740 3.740 3.895 -0.155 RESID 7 (V): H 8.591 8.591 8.468 0.123 RESID 8 (L): HA 4.140 4.140 4.290 -0.150 RESID 8 (L): H 7.751 7.751 7.906 -0.155 RESID 9 (K): HA 4.104 4.104 4.166 -0.062 RESID 9 (K): H 7.834 7.834 7.730 0.104 RESID 10 (K): HA 3.680 3.680 4.160 -0.480 RESID 10 (K): H 8.602 8.602 7.449 1.153 RESID 11 (V): HA 3.767 3.767 3.897 -0.130 RESID 11 (V): H 7.550 7.550 7.237 0.313 RESID 12 (A): HA 4.267 4.267 4.543 -0.276 RESID 12 (A): H 7.911 7.911 7.485 0.426 RESID 13 (C): HA 4.621 4.621 4.193 0.428 RESID 13 (C): H 8.379 8.379 7.807 0.572 RESID 14 (A): HA 4.043 4.043 4.050 -0.007 RESID 14 (A): H 7.595 7.595 8.462 -0.867 RESID 15 (A): HA 4.235 4.235 4.104 0.131 RESID 15 (A): H 8.756 8.756 7.955 0.801 RESID 16 (A): HA 4.100 4.100 4.179 -0.079 RESID 16 (A): H 8.587 8.587 7.257 1.330 RESID 17 (I): HA 4.196 4.196 3.834 0.362 RESID 17 (I): H 8.505 8.505 8.185 0.320 RESID 18 (A): HA 4.082 4.082 4.044 0.038 RESID 18 (A): H 8.304 8.304 8.765 -0.461 RESID 19 (G): H 8.402 8.402 8.137 0.265 RESID 20 (A): HA 4.091 4.091 4.193 -0.102 RESID 20 (A): H 7.985 7.985 7.586 0.399 RESID 21 (V): HA 3.417 3.417 3.860 -0.443 RESID 21 (V): H 8.456 8.456 8.507 -0.051 RESID 22 (A): HA 4.107 4.107 4.038 0.069 RESID 22 (A): H 7.878 7.878 8.039 -0.161 RESID 23 (A): HA 4.120 4.120 4.141 -0.021 RESID 23 (A): H 8.032 8.032 7.482 0.550 RESID 24 (C): HA 4.497 4.497 4.513 -0.016 RESID 24 (C): H 8.032 8.032 7.879 0.153 RESID 25 (G): H 7.977 7.977 8.703 -0.726 RESID 26 (G): H 8.098 8.098 7.606 0.492 RESID 27 (I): HA 3.847 3.847 4.142 -0.295 RESID 27 (I): H 8.317 8.317 8.366 -0.049 RESID 28 (D): HA 4.848 4.848 4.931 -0.083 RESID 28 (D): H 7.216 7.216 8.480 -1.264 RESID 29 (L): HA 4.034 4.034 4.785 -0.751 RESID 29 (L): H 8.845 8.845 7.733 1.112 RESID 30 (P): HA 4.158 4.158 4.426 -0.268 RESID 31 (C): HA 4.172 4.172 4.424 -0.252 RESID 31 (C): H 7.310 7.310 7.978 -0.668 RESID 32 (V): HA 3.208 3.208 3.986 -0.778 RESID 32 (V): H 8.591 8.591 8.500 0.091 RESID 33 (L): HA 3.707 3.707 4.055 -0.348 RESID 33 (L): H 8.447 8.447 7.310 1.137 RESID 34 (A): HA 4.101 4.101 4.341 -0.240 RESID 34 (A): H 7.540 7.540 7.575 -0.035 RESID 35 (A): HA 4.198 4.198 4.476 -0.278 RESID 35 (A): H 7.796 7.796 7.517 0.279 RESID 36 (L): HA 4.270 4.270 4.067 0.203 RESID 36 (L): H 7.850 7.850 8.593 -0.743 RESID 37 (K): HA 4.008 4.008 3.965 0.043 RESID 37 (K): H 7.336 7.336 8.275 -0.939 RESID 38 (A): HA 4.359 4.359 4.543 -0.184 RESID 38 (A): H 7.863 7.863 7.289 0.574 RESID 39 (A): HA 4.625 4.625 4.434 0.191 RESID 39 (A): H 7.862 7.862 7.571 0.291 RESID 40 (E): HA 4.030 4.030 4.026 0.004 RESID 40 (E): H 8.105 8.105 7.966 0.139 RESID 41 (G): H 8.868 8.868 8.431 0.437 RESID 42 (C): HA 4.827 4.827 4.965 -0.138 RESID 42 (C): H 8.402 8.402 7.727 0.675 RESID 43 (A): HA 4.008 4.008 4.024 -0.016 RESID 43 (A): H 9.090 9.090 8.480 0.610 RESID 44 (S): HA 4.320 4.320 4.122 0.199 RESID 44 (S): H 8.421 8.421 8.532 -0.111 RESID 45 (C): HA 4.335 4.335 4.303 0.032 RESID 45 (C): H 7.166 7.166 7.600 -0.434 RESID 46 (F): HA 4.610 4.610 4.213 0.397 RESID 46 (F): H 8.084 8.084 7.708 0.376 RESID 47 (C): HA 4.213 4.213 3.571 0.642 RESID 47 (C): H 8.944 8.944 8.493 0.451 RESID 48 (E): HA 3.988 3.988 4.033 -0.045 RESID 48 (E): H 7.982 7.982 7.393 0.589 RESID 49 (D): HA 4.627 4.627 4.414 0.213 RESID 49 (D): H 6.826 6.826 8.188 -1.362 RESID 50 (H): HA 4.636 4.636 4.393 0.243 RESID 50 (H): H 7.297 7.297 7.711 -0.414 RESID 51 (C): HA 4.509 4.509 4.309 0.200 RESID 51 (C): H 8.394 8.394 7.987 0.407 RESID 52 (H): HA 4.671 4.671 4.604 0.067 RESID 52 (H): H 8.321 8.321 7.923 0.398 RESID 53 (G): H 9.149 9.149 8.750 0.399 RESID 54 (V): HA 4.053 4.053 4.228 -0.175 RESID 54 (V): H 8.993 8.993 8.390 0.603 RESID 55 (C): HA 4.237 4.237 4.206 0.031 RESID 55 (C): H 7.249 7.249 8.169 -0.920 RESID 56 (K): HA 4.108 4.108 4.122 -0.014 RESID 56 (K): H 6.535 6.535 7.641 -1.106 RESID 57 (D): HA 4.153 4.153 4.630 -0.477 RESID 57 (D): H 8.435 8.435 7.945 0.490 RESID 58 (L): HA 4.239 4.239 4.374 -0.135 RESID 58 (L): H 7.690 7.690 7.960 -0.270 RESID 59 (H): HA 4.392 4.392 4.280 0.112 RESID 59 (H): H 7.947 7.947 8.114 -0.167 RESID 60 (L): HA 4.348 4.348 4.668 -0.320 RESID 60 (L): H 7.780 7.780 8.278 -0.498 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 1.082 RESID 4 (K): ----- 0.052 ----- ----- ----- -0.013 RESID 5 (C): ----- -0.193 ----- ----- ----- 0.796 RESID 6 (S): ----- -0.084 ----- ----- ----- 0.181 RESID 7 (V): ----- -0.155 ----- ----- ----- 0.123 RESID 8 (L): ----- -0.150 ----- ----- ----- -0.155 RESID 9 (K): ----- -0.062 ----- ----- ----- 0.104 RESID 10 (K): ----- -0.480 ----- ----- ----- 1.153 RESID 11 (V): ----- -0.130 ----- ----- ----- 0.313 RESID 12 (A): ----- -0.276 ----- ----- ----- 0.426 RESID 13 (C): ----- 0.428 ----- ----- ----- 0.572 RESID 14 (A): ----- -0.007 ----- ----- ----- -0.867 RESID 15 (A): ----- 0.131 ----- ----- ----- 0.801 RESID 16 (A): ----- -0.079 ----- ----- ----- 1.330 RESID 17 (I): ----- 0.362 ----- ----- ----- 0.320 RESID 18 (A): ----- 0.038 ----- ----- ----- -0.461 RESID 19 (G): ----- ----- ----- ----- ----- 0.265 RESID 20 (A): ----- -0.102 ----- ----- ----- 0.399 RESID 21 (V): ----- -0.443 ----- ----- ----- -0.051 RESID 22 (A): ----- 0.069 ----- ----- ----- -0.161 RESID 23 (A): ----- -0.021 ----- ----- ----- 0.550 RESID 24 (C): ----- -0.016 ----- ----- ----- 0.153 RESID 25 (G): ----- ----- ----- ----- ----- -0.726 RESID 26 (G): ----- ----- ----- ----- ----- 0.492 RESID 27 (I): ----- -0.295 ----- ----- ----- -0.049 RESID 28 (D): ----- -0.083 ----- ----- ----- -1.264 RESID 29 (L): ----- -0.751 ----- ----- ----- 1.112 RESID 30 (P): ----- -0.268 ----- ----- ----- ----- RESID 31 (C): ----- -0.252 ----- ----- ----- -0.668 RESID 32 (V): ----- -0.778 ----- ----- ----- 0.091 RESID 33 (L): ----- -0.348 ----- ----- ----- 1.137 RESID 34 (A): ----- -0.240 ----- ----- ----- -0.035 RESID 35 (A): ----- -0.278 ----- ----- ----- 0.279 RESID 36 (L): ----- 0.203 ----- ----- ----- -0.743 RESID 37 (K): ----- 0.043 ----- ----- ----- -0.939 RESID 38 (A): ----- -0.184 ----- ----- ----- 0.574 RESID 39 (A): ----- 0.191 ----- ----- ----- 0.291 RESID 40 (E): ----- 0.004 ----- ----- ----- 0.139 RESID 41 (G): ----- ----- ----- ----- ----- 0.437 RESID 42 (C): ----- -0.138 ----- ----- ----- 0.675 RESID 43 (A): ----- -0.016 ----- ----- ----- 0.610 RESID 44 (S): ----- 0.199 ----- ----- ----- -0.111 RESID 45 (C): ----- 0.032 ----- ----- ----- -0.434 RESID 46 (F): ----- 0.397 ----- ----- ----- 0.376 RESID 47 (C): ----- 0.642 ----- ----- ----- 0.451 RESID 48 (E): ----- -0.045 ----- ----- ----- 0.589 RESID 49 (D): ----- 0.213 ----- ----- ----- -1.362 RESID 50 (H): ----- 0.243 ----- ----- ----- -0.414 RESID 51 (C): ----- 0.200 ----- ----- ----- 0.407 RESID 52 (H): ----- 0.067 ----- ----- ----- 0.398 RESID 53 (G): ----- ----- ----- ----- ----- 0.399 RESID 54 (V): ----- -0.175 ----- ----- ----- 0.603 RESID 55 (C): ----- 0.031 ----- ----- ----- -0.920 RESID 56 (K): ----- -0.014 ----- ----- ----- -1.106 RESID 57 (D): ----- -0.477 ----- ----- ----- 0.490 RESID 58 (L): ----- -0.135 ----- ----- ----- -0.270 RESID 59 (H): ----- 0.112 ----- ----- ----- -0.167 RESID 60 (L): ----- -0.320 ----- ----- ----- -0.498 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 64 Average Difference: 0.025 +/- 0.279 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: 0.625 ppm Count: 58 Average Difference: -0.111 +/- 0.621 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.479 0.300 RESID 2 (M): H 8.721 8.721 8.836 -0.115 RESID 3 (G): H 8.466 8.466 8.296 0.170 RESID 4 (K): HA 4.319 4.319 4.449 -0.130 RESID 4 (K): H 8.312 8.312 8.049 0.263 RESID 5 (C): HA 4.582 4.582 4.800 -0.218 RESID 5 (C): H 8.745 8.745 7.320 1.425 RESID 6 (S): HA 4.505 4.505 4.508 -0.003 RESID 6 (S): H 8.457 8.457 8.158 0.299 RESID 7 (V): HA 3.740 3.740 3.805 -0.065 RESID 7 (V): H 8.591 8.591 8.435 0.156 RESID 8 (L): HA 4.140 4.140 4.286 -0.146 RESID 8 (L): H 7.751 7.751 8.074 -0.323 RESID 9 (K): HA 4.104 4.104 4.117 -0.013 RESID 9 (K): H 7.834 7.834 7.541 0.293 RESID 10 (K): HA 3.680 3.680 4.199 -0.519 RESID 10 (K): H 8.602 8.602 7.820 0.782 RESID 11 (V): HA 3.767 3.767 3.957 -0.190 RESID 11 (V): H 7.550 7.550 7.388 0.162 RESID 12 (A): HA 4.267 4.267 4.312 -0.045 RESID 12 (A): H 7.911 7.911 7.590 0.321 RESID 13 (C): HA 4.621 4.621 4.131 0.490 RESID 13 (C): H 8.379 8.379 8.487 -0.108 RESID 14 (A): HA 4.043 4.043 4.085 -0.042 RESID 14 (A): H 7.595 7.595 8.460 -0.865 RESID 15 (A): HA 4.235 4.235 4.250 -0.015 RESID 15 (A): H 8.756 8.756 7.330 1.426 RESID 16 (A): HA 4.100 4.100 4.065 0.035 RESID 16 (A): H 8.587 8.587 8.312 0.275 RESID 17 (I): HA 4.196 4.196 3.765 0.431 RESID 17 (I): H 8.505 8.505 8.472 0.033 RESID 18 (A): HA 4.082 4.082 4.017 0.065 RESID 18 (A): H 8.304 8.304 7.646 0.658 RESID 19 (G): H 8.402 8.402 7.890 0.512 RESID 20 (A): HA 4.091 4.091 4.116 -0.025 RESID 20 (A): H 7.985 7.985 7.657 0.328 RESID 21 (V): HA 3.417 3.417 3.750 -0.333 RESID 21 (V): H 8.456 8.456 8.065 0.391 RESID 22 (A): HA 4.107 4.107 4.033 0.074 RESID 22 (A): H 7.878 7.878 7.880 -0.002 RESID 23 (A): HA 4.120 4.120 4.172 -0.052 RESID 23 (A): H 8.032 8.032 7.506 0.526 RESID 24 (C): HA 4.497 4.497 4.489 0.008 RESID 24 (C): H 8.032 8.032 7.789 0.243 RESID 25 (G): H 7.977 7.977 8.607 -0.630 RESID 26 (G): H 8.098 8.098 8.668 -0.570 RESID 27 (I): HA 3.847 3.847 3.964 -0.117 RESID 27 (I): H 8.317 8.317 8.518 -0.201 RESID 28 (D): HA 4.848 4.848 4.802 0.046 RESID 28 (D): H 7.216 7.216 8.439 -1.223 RESID 29 (L): HA 4.034 4.034 4.980 -0.946 RESID 29 (L): H 8.845 8.845 8.042 0.803 RESID 30 (P): HA 4.158 4.158 4.472 -0.314 RESID 31 (C): HA 4.172 4.172 4.536 -0.364 RESID 31 (C): H 7.310 7.310 8.213 -0.903 RESID 32 (V): HA 3.208 3.208 3.979 -0.771 RESID 32 (V): H 8.591 8.591 8.671 -0.080 RESID 33 (L): HA 3.707 3.707 4.042 -0.335 RESID 33 (L): H 8.447 8.447 7.610 0.837 RESID 34 (A): HA 4.101 4.101 4.285 -0.184 RESID 34 (A): H 7.540 7.540 7.662 -0.122 RESID 35 (A): HA 4.198 4.198 4.457 -0.259 RESID 35 (A): H 7.796 7.796 7.471 0.325 RESID 36 (L): HA 4.270 4.270 4.061 0.209 RESID 36 (L): H 7.850 7.850 8.806 -0.956 RESID 37 (K): HA 4.008 4.008 4.006 0.002 RESID 37 (K): H 7.336 7.336 7.807 -0.471 RESID 38 (A): HA 4.359 4.359 4.242 0.117 RESID 38 (A): H 7.863 7.863 7.306 0.557 RESID 39 (A): HA 4.625 4.625 4.272 0.353 RESID 39 (A): H 7.862 7.862 7.605 0.257 RESID 40 (E): HA 4.030 4.030 4.070 -0.040 RESID 40 (E): H 8.105 8.105 8.719 -0.614 RESID 41 (G): H 8.868 8.868 8.046 0.822 RESID 42 (C): HA 4.827 4.827 4.952 -0.125 RESID 42 (C): H 8.402 8.402 8.636 -0.234 RESID 43 (A): HA 4.008 4.008 4.037 -0.029 RESID 43 (A): H 9.090 9.090 8.499 0.591 RESID 44 (S): HA 4.320 4.320 4.167 0.153 RESID 44 (S): H 8.421 8.421 8.269 0.152 RESID 45 (C): HA 4.335 4.335 4.297 0.038 RESID 45 (C): H 7.166 7.166 7.746 -0.580 RESID 46 (F): HA 4.610 4.610 4.111 0.499 RESID 46 (F): H 8.084 8.084 7.631 0.453 RESID 47 (C): HA 4.213 4.213 3.426 0.787 RESID 47 (C): H 8.944 8.944 7.996 0.948 RESID 48 (E): HA 3.988 3.988 4.020 -0.032 RESID 48 (E): H 7.982 7.982 7.483 0.499 RESID 49 (D): HA 4.627 4.627 4.517 0.110 RESID 49 (D): H 6.826 6.826 8.394 -1.568 RESID 50 (H): HA 4.636 4.636 4.842 -0.206 RESID 50 (H): H 7.297 7.297 7.626 -0.329 RESID 51 (C): HA 4.509 4.509 4.368 0.141 RESID 51 (C): H 8.394 8.394 8.518 -0.124 RESID 52 (H): HA 4.671 4.671 4.628 0.043 RESID 52 (H): H 8.321 8.321 8.679 -0.358 RESID 53 (G): H 9.149 9.149 8.610 0.539 RESID 54 (V): HA 4.053 4.053 4.291 -0.238 RESID 54 (V): H 8.993 8.993 8.184 0.809 RESID 55 (C): HA 4.237 4.237 4.163 0.074 RESID 55 (C): H 7.249 7.249 8.052 -0.803 RESID 56 (K): HA 4.108 4.108 4.150 -0.042 RESID 56 (K): H 6.535 6.535 8.021 -1.486 RESID 57 (D): HA 4.153 4.153 4.491 -0.338 RESID 57 (D): H 8.435 8.435 7.509 0.926 RESID 58 (L): HA 4.239 4.239 4.155 0.084 RESID 58 (L): H 7.690 7.690 8.505 -0.815 RESID 59 (H): HA 4.392 4.392 4.266 0.126 RESID 59 (H): H 7.947 7.947 7.952 -0.005 RESID 60 (L): HA 4.348 4.348 4.689 -0.341 RESID 60 (L): H 7.780 7.780 8.221 -0.441 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.170 RESID 4 (K): ----- -0.130 ----- ----- ----- 0.263 RESID 5 (C): ----- -0.218 ----- ----- ----- 1.425 RESID 6 (S): ----- -0.003 ----- ----- ----- 0.299 RESID 7 (V): ----- -0.065 ----- ----- ----- 0.156 RESID 8 (L): ----- -0.146 ----- ----- ----- -0.323 RESID 9 (K): ----- -0.013 ----- ----- ----- 0.293 RESID 10 (K): ----- -0.519 ----- ----- ----- 0.782 RESID 11 (V): ----- -0.190 ----- ----- ----- 0.162 RESID 12 (A): ----- -0.045 ----- ----- ----- 0.321 RESID 13 (C): ----- 0.490 ----- ----- ----- -0.108 RESID 14 (A): ----- -0.042 ----- ----- ----- -0.865 RESID 15 (A): ----- -0.015 ----- ----- ----- 1.426 RESID 16 (A): ----- 0.035 ----- ----- ----- 0.275 RESID 17 (I): ----- 0.431 ----- ----- ----- 0.033 RESID 18 (A): ----- 0.065 ----- ----- ----- 0.658 RESID 19 (G): ----- ----- ----- ----- ----- 0.512 RESID 20 (A): ----- -0.025 ----- ----- ----- 0.328 RESID 21 (V): ----- -0.333 ----- ----- ----- 0.391 RESID 22 (A): ----- 0.074 ----- ----- ----- -0.002 RESID 23 (A): ----- -0.052 ----- ----- ----- 0.526 RESID 24 (C): ----- 0.008 ----- ----- ----- 0.243 RESID 25 (G): ----- ----- ----- ----- ----- -0.630 RESID 26 (G): ----- ----- ----- ----- ----- -0.570 RESID 27 (I): ----- -0.117 ----- ----- ----- -0.201 RESID 28 (D): ----- 0.046 ----- ----- ----- -1.223 RESID 29 (L): ----- -0.946 ----- ----- ----- 0.803 RESID 30 (P): ----- -0.314 ----- ----- ----- ----- RESID 31 (C): ----- -0.364 ----- ----- ----- -0.903 RESID 32 (V): ----- -0.771 ----- ----- ----- -0.080 RESID 33 (L): ----- -0.335 ----- ----- ----- 0.837 RESID 34 (A): ----- -0.184 ----- ----- ----- -0.122 RESID 35 (A): ----- -0.259 ----- ----- ----- 0.325 RESID 36 (L): ----- 0.209 ----- ----- ----- -0.956 RESID 37 (K): ----- 0.002 ----- ----- ----- -0.471 RESID 38 (A): ----- 0.117 ----- ----- ----- 0.557 RESID 39 (A): ----- 0.353 ----- ----- ----- 0.257 RESID 40 (E): ----- -0.040 ----- ----- ----- -0.614 RESID 41 (G): ----- ----- ----- ----- ----- 0.822 RESID 42 (C): ----- -0.125 ----- ----- ----- -0.234 RESID 43 (A): ----- -0.029 ----- ----- ----- 0.591 RESID 44 (S): ----- 0.153 ----- ----- ----- 0.152 RESID 45 (C): ----- 0.038 ----- ----- ----- -0.580 RESID 46 (F): ----- 0.499 ----- ----- ----- 0.453 RESID 47 (C): ----- 0.787 ----- ----- ----- 0.948 RESID 48 (E): ----- -0.032 ----- ----- ----- 0.499 RESID 49 (D): ----- 0.110 ----- ----- ----- -1.568 RESID 50 (H): ----- -0.206 ----- ----- ----- -0.329 RESID 51 (C): ----- 0.141 ----- ----- ----- -0.124 RESID 52 (H): ----- 0.043 ----- ----- ----- -0.358 RESID 53 (G): ----- ----- ----- ----- ----- 0.539 RESID 54 (V): ----- -0.238 ----- ----- ----- 0.809 RESID 55 (C): ----- 0.074 ----- ----- ----- -0.803 RESID 56 (K): ----- -0.042 ----- ----- ----- -1.486 RESID 57 (D): ----- -0.338 ----- ----- ----- 0.926 RESID 58 (L): ----- 0.084 ----- ----- ----- -0.815 RESID 59 (H): ----- 0.126 ----- ----- ----- -0.005 RESID 60 (L): ----- -0.341 ----- ----- ----- -0.441 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 64 Average Difference: -0.006 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.654 ppm Count: 58 Average Difference: -0.049 +/- 0.658 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.612 0.167 RESID 2 (M): H 8.721 8.721 8.632 0.089 RESID 3 (G): H 8.466 8.466 8.052 0.414 RESID 4 (K): HA 4.319 4.319 4.393 -0.074 RESID 4 (K): H 8.312 8.312 8.611 -0.299 RESID 5 (C): HA 4.582 4.582 4.867 -0.285 RESID 5 (C): H 8.745 8.745 7.995 0.750 RESID 6 (S): HA 4.505 4.505 4.445 0.060 RESID 6 (S): H 8.457 8.457 8.431 0.026 RESID 7 (V): HA 3.740 3.740 3.810 -0.070 RESID 7 (V): H 8.591 8.591 8.632 -0.041 RESID 8 (L): HA 4.140 4.140 4.430 -0.290 RESID 8 (L): H 7.751 7.751 7.803 -0.052 RESID 9 (K): HA 4.104 4.104 4.078 0.026 RESID 9 (K): H 7.834 7.834 8.316 -0.482 RESID 10 (K): HA 3.680 3.680 4.248 -0.568 RESID 10 (K): H 8.602 8.602 7.870 0.732 RESID 11 (V): HA 3.767 3.767 4.036 -0.269 RESID 11 (V): H 7.550 7.550 7.430 0.120 RESID 12 (A): HA 4.267 4.267 4.493 -0.226 RESID 12 (A): H 7.911 7.911 7.716 0.195 RESID 13 (C): HA 4.621 4.621 4.166 0.455 RESID 13 (C): H 8.379 8.379 7.901 0.478 RESID 14 (A): HA 4.043 4.043 4.178 -0.135 RESID 14 (A): H 7.595 7.595 8.417 -0.822 RESID 15 (A): HA 4.235 4.235 4.354 -0.119 RESID 15 (A): H 8.756 8.756 7.480 1.276 RESID 16 (A): HA 4.100 4.100 4.122 -0.022 RESID 16 (A): H 8.587 8.587 7.827 0.760 RESID 17 (I): HA 4.196 4.196 3.807 0.389 RESID 17 (I): H 8.505 8.505 8.591 -0.086 RESID 18 (A): HA 4.082 4.082 4.012 0.070 RESID 18 (A): H 8.304 8.304 7.633 0.671 RESID 19 (G): H 8.402 8.402 7.883 0.519 RESID 20 (A): HA 4.091 4.091 4.205 -0.114 RESID 20 (A): H 7.985 7.985 7.745 0.240 RESID 21 (V): HA 3.417 3.417 3.801 -0.384 RESID 21 (V): H 8.456 8.456 7.885 0.571 RESID 22 (A): HA 4.107 4.107 4.030 0.077 RESID 22 (A): H 7.878 7.878 8.306 -0.428 RESID 23 (A): HA 4.120 4.120 4.129 -0.009 RESID 23 (A): H 8.032 8.032 7.455 0.577 RESID 24 (C): HA 4.497 4.497 4.551 -0.054 RESID 24 (C): H 8.032 8.032 7.929 0.103 RESID 25 (G): H 7.977 7.977 8.609 -0.632 RESID 26 (G): H 8.098 8.098 7.594 0.504 RESID 27 (I): HA 3.847 3.847 4.059 -0.212 RESID 27 (I): H 8.317 8.317 8.405 -0.088 RESID 28 (D): HA 4.848 4.848 4.846 0.002 RESID 28 (D): H 7.216 7.216 8.717 -1.501 RESID 29 (L): HA 4.034 4.034 4.675 -0.641 RESID 29 (L): H 8.845 8.845 7.653 1.192 RESID 30 (P): HA 4.158 4.158 4.345 -0.187 RESID 31 (C): HA 4.172 4.172 4.390 -0.218 RESID 31 (C): H 7.310 7.310 7.923 -0.613 RESID 32 (V): HA 3.208 3.208 3.874 -0.666 RESID 32 (V): H 8.591 8.591 8.422 0.169 RESID 33 (L): HA 3.707 3.707 4.090 -0.383 RESID 33 (L): H 8.447 8.447 7.627 0.820 RESID 34 (A): HA 4.101 4.101 4.456 -0.355 RESID 34 (A): H 7.540 7.540 7.475 0.065 RESID 35 (A): HA 4.198 4.198 4.448 -0.250 RESID 35 (A): H 7.796 7.796 7.472 0.324 RESID 36 (L): HA 4.270 4.270 4.089 0.181 RESID 36 (L): H 7.850 7.850 8.692 -0.842 RESID 37 (K): HA 4.008 4.008 4.016 -0.008 RESID 37 (K): H 7.336 7.336 8.194 -0.858 RESID 38 (A): HA 4.359 4.359 4.316 0.043 RESID 38 (A): H 7.863 7.863 7.188 0.675 RESID 39 (A): HA 4.625 4.625 4.211 0.414 RESID 39 (A): H 7.862 7.862 7.553 0.309 RESID 40 (E): HA 4.030 4.030 4.178 -0.148 RESID 40 (E): H 8.105 8.105 8.401 -0.296 RESID 41 (G): H 8.868 8.868 8.295 0.573 RESID 42 (C): HA 4.827 4.827 4.902 -0.075 RESID 42 (C): H 8.402 8.402 8.537 -0.135 RESID 43 (A): HA 4.008 4.008 4.066 -0.058 RESID 43 (A): H 9.090 9.090 8.493 0.597 RESID 44 (S): HA 4.320 4.320 4.154 0.166 RESID 44 (S): H 8.421 8.421 8.523 -0.102 RESID 45 (C): HA 4.335 4.335 4.340 -0.005 RESID 45 (C): H 7.166 7.166 7.720 -0.554 RESID 46 (F): HA 4.610 4.610 4.141 0.469 RESID 46 (F): H 8.084 8.084 7.700 0.384 RESID 47 (C): HA 4.213 4.213 3.710 0.503 RESID 47 (C): H 8.944 8.944 8.259 0.685 RESID 48 (E): HA 3.988 3.988 4.072 -0.084 RESID 48 (E): H 7.982 7.982 7.488 0.494 RESID 49 (D): HA 4.627 4.627 4.438 0.189 RESID 49 (D): H 6.826 6.826 7.545 -0.719 RESID 50 (H): HA 4.636 4.636 4.908 -0.272 RESID 50 (H): H 7.297 7.297 7.147 0.150 RESID 51 (C): HA 4.509 4.509 4.520 -0.011 RESID 51 (C): H 8.394 8.394 9.057 -0.663 RESID 52 (H): HA 4.671 4.671 4.612 0.059 RESID 52 (H): H 8.321 8.321 8.196 0.125 RESID 53 (G): H 9.149 9.149 8.653 0.496 RESID 54 (V): HA 4.053 4.053 4.338 -0.285 RESID 54 (V): H 8.993 8.993 8.249 0.744 RESID 55 (C): HA 4.237 4.237 4.176 0.061 RESID 55 (C): H 7.249 7.249 8.066 -0.817 RESID 56 (K): HA 4.108 4.108 3.988 0.120 RESID 56 (K): H 6.535 6.535 8.170 -1.635 RESID 57 (D): HA 4.153 4.153 4.407 -0.254 RESID 57 (D): H 8.435 8.435 7.877 0.558 RESID 58 (L): HA 4.239 4.239 4.091 0.148 RESID 58 (L): H 7.690 7.690 8.123 -0.433 RESID 59 (H): HA 4.392 4.392 4.354 0.038 RESID 59 (H): H 7.947 7.947 8.071 -0.124 RESID 60 (L): HA 4.348 4.348 4.670 -0.322 RESID 60 (L): H 7.780 7.780 8.207 -0.427 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.414 RESID 4 (K): ----- -0.074 ----- ----- ----- -0.299 RESID 5 (C): ----- -0.285 ----- ----- ----- 0.750 RESID 6 (S): ----- 0.060 ----- ----- ----- 0.026 RESID 7 (V): ----- -0.070 ----- ----- ----- -0.041 RESID 8 (L): ----- -0.290 ----- ----- ----- -0.052 RESID 9 (K): ----- 0.026 ----- ----- ----- -0.482 RESID 10 (K): ----- -0.568 ----- ----- ----- 0.732 RESID 11 (V): ----- -0.269 ----- ----- ----- 0.120 RESID 12 (A): ----- -0.226 ----- ----- ----- 0.195 RESID 13 (C): ----- 0.455 ----- ----- ----- 0.478 RESID 14 (A): ----- -0.135 ----- ----- ----- -0.822 RESID 15 (A): ----- -0.119 ----- ----- ----- 1.276 RESID 16 (A): ----- -0.022 ----- ----- ----- 0.760 RESID 17 (I): ----- 0.389 ----- ----- ----- -0.086 RESID 18 (A): ----- 0.070 ----- ----- ----- 0.671 RESID 19 (G): ----- ----- ----- ----- ----- 0.519 RESID 20 (A): ----- -0.114 ----- ----- ----- 0.240 RESID 21 (V): ----- -0.384 ----- ----- ----- 0.571 RESID 22 (A): ----- 0.077 ----- ----- ----- -0.428 RESID 23 (A): ----- -0.009 ----- ----- ----- 0.577 RESID 24 (C): ----- -0.054 ----- ----- ----- 0.103 RESID 25 (G): ----- ----- ----- ----- ----- -0.632 RESID 26 (G): ----- ----- ----- ----- ----- 0.504 RESID 27 (I): ----- -0.212 ----- ----- ----- -0.088 RESID 28 (D): ----- 0.002 ----- ----- ----- -1.501 RESID 29 (L): ----- -0.641 ----- ----- ----- 1.192 RESID 30 (P): ----- -0.187 ----- ----- ----- ----- RESID 31 (C): ----- -0.218 ----- ----- ----- -0.613 RESID 32 (V): ----- -0.666 ----- ----- ----- 0.169 RESID 33 (L): ----- -0.383 ----- ----- ----- 0.820 RESID 34 (A): ----- -0.355 ----- ----- ----- 0.065 RESID 35 (A): ----- -0.250 ----- ----- ----- 0.324 RESID 36 (L): ----- 0.181 ----- ----- ----- -0.842 RESID 37 (K): ----- -0.008 ----- ----- ----- -0.858 RESID 38 (A): ----- 0.043 ----- ----- ----- 0.675 RESID 39 (A): ----- 0.414 ----- ----- ----- 0.309 RESID 40 (E): ----- -0.148 ----- ----- ----- -0.296 RESID 41 (G): ----- ----- ----- ----- ----- 0.573 RESID 42 (C): ----- -0.075 ----- ----- ----- -0.135 RESID 43 (A): ----- -0.058 ----- ----- ----- 0.597 RESID 44 (S): ----- 0.166 ----- ----- ----- -0.102 RESID 45 (C): ----- -0.005 ----- ----- ----- -0.554 RESID 46 (F): ----- 0.469 ----- ----- ----- 0.384 RESID 47 (C): ----- 0.503 ----- ----- ----- 0.685 RESID 48 (E): ----- -0.084 ----- ----- ----- 0.494 RESID 49 (D): ----- 0.189 ----- ----- ----- -0.719 RESID 50 (H): ----- -0.272 ----- ----- ----- 0.150 RESID 51 (C): ----- -0.011 ----- ----- ----- -0.663 RESID 52 (H): ----- 0.059 ----- ----- ----- 0.125 RESID 53 (G): ----- ----- ----- ----- ----- 0.496 RESID 54 (V): ----- -0.285 ----- ----- ----- 0.744 RESID 55 (C): ----- 0.061 ----- ----- ----- -0.817 RESID 56 (K): ----- 0.120 ----- ----- ----- -1.635 RESID 57 (D): ----- -0.254 ----- ----- ----- 0.558 RESID 58 (L): ----- 0.148 ----- ----- ----- -0.433 RESID 59 (H): ----- 0.038 ----- ----- ----- -0.124 RESID 60 (L): ----- -0.322 ----- ----- ----- -0.427 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 64 Average Difference: 0.003 +/- 0.290 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: 0.612 ppm Count: 58 Average Difference: -0.064 +/- 0.614 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.149 0.630 RESID 2 (M): H 8.721 8.721 8.773 -0.052 RESID 3 (G): H 8.466 8.466 7.805 0.661 RESID 4 (K): HA 4.319 4.319 4.138 0.181 RESID 4 (K): H 8.312 8.312 8.130 0.182 RESID 5 (C): HA 4.582 4.582 4.439 0.143 RESID 5 (C): H 8.745 8.745 7.752 0.993 RESID 6 (S): HA 4.505 4.505 4.526 -0.021 RESID 6 (S): H 8.457 8.457 7.981 0.476 RESID 7 (V): HA 3.740 3.740 3.833 -0.093 RESID 7 (V): H 8.591 8.591 8.347 0.244 RESID 8 (L): HA 4.140 4.140 4.315 -0.175 RESID 8 (L): H 7.751 7.751 7.943 -0.192 RESID 9 (K): HA 4.104 4.104 4.098 0.006 RESID 9 (K): H 7.834 7.834 7.807 0.027 RESID 10 (K): HA 3.680 3.680 4.179 -0.499 RESID 10 (K): H 8.602 8.602 7.875 0.727 RESID 11 (V): HA 3.767 3.767 3.912 -0.145 RESID 11 (V): H 7.550 7.550 7.344 0.206 RESID 12 (A): HA 4.267 4.267 4.309 -0.042 RESID 12 (A): H 7.911 7.911 7.587 0.324 RESID 13 (C): HA 4.621 4.621 4.273 0.348 RESID 13 (C): H 8.379 8.379 8.130 0.249 RESID 14 (A): HA 4.043 4.043 4.159 -0.116 RESID 14 (A): H 7.595 7.595 7.705 -0.110 RESID 15 (A): HA 4.235 4.235 4.112 0.123 RESID 15 (A): H 8.756 8.756 8.033 0.723 RESID 16 (A): HA 4.100 4.100 4.250 -0.150 RESID 16 (A): H 8.587 8.587 7.574 1.013 RESID 17 (I): HA 4.196 4.196 3.998 0.198 RESID 17 (I): H 8.505 8.505 8.396 0.109 RESID 18 (A): HA 4.082 4.082 4.074 0.008 RESID 18 (A): H 8.304 8.304 7.684 0.620 RESID 19 (G): H 8.402 8.402 7.903 0.499 RESID 20 (A): HA 4.091 4.091 4.133 -0.042 RESID 20 (A): H 7.985 7.985 7.728 0.257 RESID 21 (V): HA 3.417 3.417 3.847 -0.430 RESID 21 (V): H 8.456 8.456 8.310 0.146 RESID 22 (A): HA 4.107 4.107 4.076 0.031 RESID 22 (A): H 7.878 7.878 7.705 0.173 RESID 23 (A): HA 4.120 4.120 4.168 -0.048 RESID 23 (A): H 8.032 8.032 7.586 0.446 RESID 24 (C): HA 4.497 4.497 4.925 -0.428 RESID 24 (C): H 8.032 8.032 8.115 -0.083 RESID 25 (G): H 7.977 7.977 8.690 -0.713 RESID 26 (G): H 8.098 8.098 7.695 0.403 RESID 27 (I): HA 3.847 3.847 4.190 -0.343 RESID 27 (I): H 8.317 8.317 8.357 -0.040 RESID 28 (D): HA 4.848 4.848 4.962 -0.114 RESID 28 (D): H 7.216 7.216 8.450 -1.234 RESID 29 (L): HA 4.034 4.034 4.963 -0.929 RESID 29 (L): H 8.845 8.845 7.811 1.034 RESID 30 (P): HA 4.158 4.158 4.401 -0.243 RESID 31 (C): HA 4.172 4.172 4.454 -0.282 RESID 31 (C): H 7.310 7.310 7.822 -0.512 RESID 32 (V): HA 3.208 3.208 3.681 -0.473 RESID 32 (V): H 8.591 8.591 8.442 0.149 RESID 33 (L): HA 3.707 3.707 3.966 -0.259 RESID 33 (L): H 8.447 8.447 7.659 0.788 RESID 34 (A): HA 4.101 4.101 4.079 0.022 RESID 34 (A): H 7.540 7.540 7.588 -0.048 RESID 35 (A): HA 4.198 4.198 4.424 -0.226 RESID 35 (A): H 7.796 7.796 7.402 0.394 RESID 36 (L): HA 4.270 4.270 4.131 0.139 RESID 36 (L): H 7.850 7.850 8.780 -0.930 RESID 37 (K): HA 4.008 4.008 4.034 -0.026 RESID 37 (K): H 7.336 7.336 7.795 -0.459 RESID 38 (A): HA 4.359 4.359 4.196 0.163 RESID 38 (A): H 7.863 7.863 7.230 0.633 RESID 39 (A): HA 4.625 4.625 4.226 0.399 RESID 39 (A): H 7.862 7.862 7.550 0.312 RESID 40 (E): HA 4.030 4.030 4.079 -0.049 RESID 40 (E): H 8.105 8.105 8.690 -0.585 RESID 41 (G): H 8.868 8.868 8.056 0.812 RESID 42 (C): HA 4.827 4.827 4.948 -0.121 RESID 42 (C): H 8.402 8.402 8.657 -0.255 RESID 43 (A): HA 4.008 4.008 4.090 -0.082 RESID 43 (A): H 9.090 9.090 8.453 0.637 RESID 44 (S): HA 4.320 4.320 4.162 0.158 RESID 44 (S): H 8.421 8.421 8.273 0.148 RESID 45 (C): HA 4.335 4.335 4.751 -0.416 RESID 45 (C): H 7.166 7.166 7.733 -0.567 RESID 46 (F): HA 4.610 4.610 4.312 0.298 RESID 46 (F): H 8.084 8.084 7.477 0.607 RESID 47 (C): HA 4.213 4.213 3.281 0.932 RESID 47 (C): H 8.944 8.944 8.243 0.701 RESID 48 (E): HA 3.988 3.988 4.125 -0.137 RESID 48 (E): H 7.982 7.982 7.690 0.292 RESID 49 (D): HA 4.627 4.627 4.559 0.067 RESID 49 (D): H 6.826 6.826 7.417 -0.591 RESID 50 (H): HA 4.636 4.636 4.444 0.192 RESID 50 (H): H 7.297 7.297 7.323 -0.026 RESID 51 (C): HA 4.509 4.509 4.508 0.001 RESID 51 (C): H 8.394 8.394 8.129 0.265 RESID 52 (H): HA 4.671 4.671 4.612 0.058 RESID 52 (H): H 8.321 8.321 8.061 0.260 RESID 53 (G): H 9.149 9.149 8.786 0.363 RESID 54 (V): HA 4.053 4.053 4.227 -0.174 RESID 54 (V): H 8.993 8.993 8.254 0.739 RESID 55 (C): HA 4.237 4.237 4.262 -0.025 RESID 55 (C): H 7.249 7.249 8.446 -1.197 RESID 56 (K): HA 4.108 4.108 4.146 -0.038 RESID 56 (K): H 6.535 6.535 7.579 -1.044 RESID 57 (D): HA 4.153 4.153 4.612 -0.459 RESID 57 (D): H 8.435 8.435 8.014 0.421 RESID 58 (L): HA 4.239 4.239 4.412 -0.173 RESID 58 (L): H 7.690 7.690 8.033 -0.343 RESID 59 (H): HA 4.392 4.392 4.308 0.084 RESID 59 (H): H 7.947 7.947 7.743 0.204 RESID 60 (L): HA 4.348 4.348 4.731 -0.383 RESID 60 (L): H 7.780 7.780 8.121 -0.341 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.661 RESID 4 (K): ----- 0.181 ----- ----- ----- 0.182 RESID 5 (C): ----- 0.143 ----- ----- ----- 0.993 RESID 6 (S): ----- -0.021 ----- ----- ----- 0.476 RESID 7 (V): ----- -0.093 ----- ----- ----- 0.244 RESID 8 (L): ----- -0.175 ----- ----- ----- -0.192 RESID 9 (K): ----- 0.006 ----- ----- ----- 0.027 RESID 10 (K): ----- -0.499 ----- ----- ----- 0.727 RESID 11 (V): ----- -0.145 ----- ----- ----- 0.206 RESID 12 (A): ----- -0.042 ----- ----- ----- 0.324 RESID 13 (C): ----- 0.348 ----- ----- ----- 0.249 RESID 14 (A): ----- -0.116 ----- ----- ----- -0.110 RESID 15 (A): ----- 0.123 ----- ----- ----- 0.723 RESID 16 (A): ----- -0.150 ----- ----- ----- 1.013 RESID 17 (I): ----- 0.198 ----- ----- ----- 0.109 RESID 18 (A): ----- 0.008 ----- ----- ----- 0.620 RESID 19 (G): ----- ----- ----- ----- ----- 0.499 RESID 20 (A): ----- -0.042 ----- ----- ----- 0.257 RESID 21 (V): ----- -0.430 ----- ----- ----- 0.146 RESID 22 (A): ----- 0.031 ----- ----- ----- 0.173 RESID 23 (A): ----- -0.048 ----- ----- ----- 0.446 RESID 24 (C): ----- -0.428 ----- ----- ----- -0.083 RESID 25 (G): ----- ----- ----- ----- ----- -0.713 RESID 26 (G): ----- ----- ----- ----- ----- 0.403 RESID 27 (I): ----- -0.343 ----- ----- ----- -0.040 RESID 28 (D): ----- -0.114 ----- ----- ----- -1.234 RESID 29 (L): ----- -0.929 ----- ----- ----- 1.034 RESID 30 (P): ----- -0.243 ----- ----- ----- ----- RESID 31 (C): ----- -0.282 ----- ----- ----- -0.512 RESID 32 (V): ----- -0.473 ----- ----- ----- 0.149 RESID 33 (L): ----- -0.259 ----- ----- ----- 0.788 RESID 34 (A): ----- 0.022 ----- ----- ----- -0.048 RESID 35 (A): ----- -0.226 ----- ----- ----- 0.394 RESID 36 (L): ----- 0.139 ----- ----- ----- -0.930 RESID 37 (K): ----- -0.026 ----- ----- ----- -0.459 RESID 38 (A): ----- 0.163 ----- ----- ----- 0.633 RESID 39 (A): ----- 0.399 ----- ----- ----- 0.312 RESID 40 (E): ----- -0.049 ----- ----- ----- -0.585 RESID 41 (G): ----- ----- ----- ----- ----- 0.812 RESID 42 (C): ----- -0.121 ----- ----- ----- -0.255 RESID 43 (A): ----- -0.082 ----- ----- ----- 0.637 RESID 44 (S): ----- 0.158 ----- ----- ----- 0.148 RESID 45 (C): ----- -0.416 ----- ----- ----- -0.567 RESID 46 (F): ----- 0.298 ----- ----- ----- 0.607 RESID 47 (C): ----- 0.932 ----- ----- ----- 0.701 RESID 48 (E): ----- -0.137 ----- ----- ----- 0.292 RESID 49 (D): ----- 0.067 ----- ----- ----- -0.591 RESID 50 (H): ----- 0.192 ----- ----- ----- -0.026 RESID 51 (C): ----- 0.001 ----- ----- ----- 0.265 RESID 52 (H): ----- 0.058 ----- ----- ----- 0.260 RESID 53 (G): ----- ----- ----- ----- ----- 0.363 RESID 54 (V): ----- -0.174 ----- ----- ----- 0.739 RESID 55 (C): ----- -0.025 ----- ----- ----- -1.197 RESID 56 (K): ----- -0.038 ----- ----- ----- -1.044 RESID 57 (D): ----- -0.459 ----- ----- ----- 0.421 RESID 58 (L): ----- -0.173 ----- ----- ----- -0.343 RESID 59 (H): ----- 0.084 ----- ----- ----- 0.204 RESID 60 (L): ----- -0.383 ----- ----- ----- -0.341 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 64 Average Difference: 0.009 +/- 0.302 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: 0.555 ppm Count: 58 Average Difference: -0.136 +/- 0.542 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.944 -0.165 RESID 2 (M): H 8.721 8.721 9.098 -0.377 RESID 3 (G): H 8.466 8.466 7.607 0.859 RESID 4 (K): HA 4.319 4.319 4.314 0.005 RESID 4 (K): H 8.312 8.312 8.023 0.289 RESID 5 (C): HA 4.582 4.582 4.833 -0.251 RESID 5 (C): H 8.745 8.745 7.898 0.847 RESID 6 (S): HA 4.505 4.505 4.391 0.114 RESID 6 (S): H 8.457 8.457 8.337 0.120 RESID 7 (V): HA 3.740 3.740 3.814 -0.074 RESID 7 (V): H 8.591 8.591 8.475 0.116 RESID 8 (L): HA 4.140 4.140 4.247 -0.107 RESID 8 (L): H 7.751 7.751 7.860 -0.109 RESID 9 (K): HA 4.104 4.104 4.160 -0.056 RESID 9 (K): H 7.834 7.834 7.688 0.146 RESID 10 (K): HA 3.680 3.680 4.176 -0.496 RESID 10 (K): H 8.602 8.602 7.494 1.108 RESID 11 (V): HA 3.767 3.767 4.100 -0.333 RESID 11 (V): H 7.550 7.550 7.468 0.082 RESID 12 (A): HA 4.267 4.267 4.245 0.022 RESID 12 (A): H 7.911 7.911 7.922 -0.011 RESID 13 (C): HA 4.621 4.621 4.256 0.365 RESID 13 (C): H 8.379 8.379 8.617 -0.238 RESID 14 (A): HA 4.043 4.043 4.264 -0.221 RESID 14 (A): H 7.595 7.595 7.798 -0.203 RESID 15 (A): HA 4.235 4.235 4.348 -0.113 RESID 15 (A): H 8.756 8.756 7.828 0.928 RESID 16 (A): HA 4.100 4.100 4.519 -0.419 RESID 16 (A): H 8.587 8.587 8.003 0.584 RESID 17 (I): HA 4.196 4.196 3.925 0.271 RESID 17 (I): H 8.505 8.505 8.008 0.497 RESID 18 (A): HA 4.082 4.082 4.107 -0.025 RESID 18 (A): H 8.304 8.304 8.328 -0.024 RESID 19 (G): H 8.402 8.402 8.402 0.000 RESID 20 (A): HA 4.091 4.091 4.277 -0.186 RESID 20 (A): H 7.985 7.985 7.367 0.618 RESID 21 (V): HA 3.417 3.417 3.772 -0.355 RESID 21 (V): H 8.456 8.456 8.658 -0.202 RESID 22 (A): HA 4.107 4.107 4.054 0.053 RESID 22 (A): H 7.878 7.878 7.709 0.169 RESID 23 (A): HA 4.120 4.120 4.107 0.013 RESID 23 (A): H 8.032 8.032 7.791 0.241 RESID 24 (C): HA 4.497 4.497 4.484 0.013 RESID 24 (C): H 8.032 8.032 7.633 0.399 RESID 25 (G): H 7.977 7.977 8.505 -0.528 RESID 26 (G): H 8.098 8.098 7.733 0.365 RESID 27 (I): HA 3.847 3.847 4.177 -0.330 RESID 27 (I): H 8.317 8.317 8.323 -0.006 RESID 28 (D): HA 4.848 4.848 4.848 -0.000 RESID 28 (D): H 7.216 7.216 8.176 -0.960 RESID 29 (L): HA 4.034 4.034 4.792 -0.758 RESID 29 (L): H 8.845 8.845 7.862 0.983 RESID 30 (P): HA 4.158 4.158 4.381 -0.223 RESID 31 (C): HA 4.172 4.172 4.451 -0.279 RESID 31 (C): H 7.310 7.310 7.786 -0.476 RESID 32 (V): HA 3.208 3.208 3.777 -0.569 RESID 32 (V): H 8.591 8.591 8.578 0.013 RESID 33 (L): HA 3.707 3.707 4.039 -0.332 RESID 33 (L): H 8.447 8.447 7.403 1.044 RESID 34 (A): HA 4.101 4.101 4.343 -0.242 RESID 34 (A): H 7.540 7.540 7.402 0.138 RESID 35 (A): HA 4.198 4.198 4.448 -0.250 RESID 35 (A): H 7.796 7.796 7.542 0.254 RESID 36 (L): HA 4.270 4.270 4.027 0.243 RESID 36 (L): H 7.850 7.850 8.665 -0.815 RESID 37 (K): HA 4.008 4.008 4.003 0.005 RESID 37 (K): H 7.336 7.336 8.362 -1.026 RESID 38 (A): HA 4.359 4.359 4.409 -0.050 RESID 38 (A): H 7.863 7.863 7.270 0.593 RESID 39 (A): HA 4.625 4.625 4.257 0.368 RESID 39 (A): H 7.862 7.862 7.593 0.269 RESID 40 (E): HA 4.030 4.030 4.173 -0.143 RESID 40 (E): H 8.105 8.105 8.731 -0.626 RESID 41 (G): H 8.868 8.868 7.934 0.934 RESID 42 (C): HA 4.827 4.827 4.776 0.051 RESID 42 (C): H 8.402 8.402 8.590 -0.188 RESID 43 (A): HA 4.008 4.008 4.012 -0.004 RESID 43 (A): H 9.090 9.090 8.465 0.625 RESID 44 (S): HA 4.320 4.320 4.041 0.279 RESID 44 (S): H 8.421 8.421 8.376 0.045 RESID 45 (C): HA 4.335 4.335 4.179 0.156 RESID 45 (C): H 7.166 7.166 7.609 -0.444 RESID 46 (F): HA 4.610 4.610 4.281 0.329 RESID 46 (F): H 8.084 8.084 7.710 0.374 RESID 47 (C): HA 4.213 4.213 3.487 0.726 RESID 47 (C): H 8.944 8.944 8.150 0.794 RESID 48 (E): HA 3.988 3.988 4.002 -0.014 RESID 48 (E): H 7.982 7.982 8.088 -0.106 RESID 49 (D): HA 4.627 4.627 4.493 0.134 RESID 49 (D): H 6.826 6.826 7.511 -0.685 RESID 50 (H): HA 4.636 4.636 4.834 -0.198 RESID 50 (H): H 7.297 7.297 7.275 0.022 RESID 51 (C): HA 4.509 4.509 4.759 -0.250 RESID 51 (C): H 8.394 8.394 8.781 -0.387 RESID 52 (H): HA 4.671 4.671 4.730 -0.059 RESID 52 (H): H 8.321 8.321 8.408 -0.087 RESID 53 (G): H 9.149 9.149 8.620 0.529 RESID 54 (V): HA 4.053 4.053 4.333 -0.280 RESID 54 (V): H 8.993 8.993 8.248 0.745 RESID 55 (C): HA 4.237 4.237 4.261 -0.024 RESID 55 (C): H 7.249 7.249 8.206 -0.957 RESID 56 (K): HA 4.108 4.108 4.152 -0.044 RESID 56 (K): H 6.535 6.535 8.002 -1.467 RESID 57 (D): HA 4.153 4.153 4.600 -0.447 RESID 57 (D): H 8.435 8.435 7.285 1.150 RESID 58 (L): HA 4.239 4.239 4.064 0.175 RESID 58 (L): H 7.690 7.690 8.257 -0.567 RESID 59 (H): HA 4.392 4.392 4.262 0.130 RESID 59 (H): H 7.947 7.947 7.920 0.027 RESID 60 (L): HA 4.348 4.348 4.774 -0.426 RESID 60 (L): H 7.780 7.780 8.057 -0.277 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.859 RESID 4 (K): ----- 0.005 ----- ----- ----- 0.289 RESID 5 (C): ----- -0.251 ----- ----- ----- 0.847 RESID 6 (S): ----- 0.114 ----- ----- ----- 0.120 RESID 7 (V): ----- -0.074 ----- ----- ----- 0.116 RESID 8 (L): ----- -0.107 ----- ----- ----- -0.109 RESID 9 (K): ----- -0.056 ----- ----- ----- 0.146 RESID 10 (K): ----- -0.496 ----- ----- ----- 1.108 RESID 11 (V): ----- -0.333 ----- ----- ----- 0.082 RESID 12 (A): ----- 0.022 ----- ----- ----- -0.011 RESID 13 (C): ----- 0.365 ----- ----- ----- -0.238 RESID 14 (A): ----- -0.221 ----- ----- ----- -0.203 RESID 15 (A): ----- -0.113 ----- ----- ----- 0.928 RESID 16 (A): ----- -0.419 ----- ----- ----- 0.584 RESID 17 (I): ----- 0.271 ----- ----- ----- 0.497 RESID 18 (A): ----- -0.025 ----- ----- ----- -0.024 RESID 19 (G): ----- ----- ----- ----- ----- 0.000 RESID 20 (A): ----- -0.186 ----- ----- ----- 0.618 RESID 21 (V): ----- -0.355 ----- ----- ----- -0.202 RESID 22 (A): ----- 0.053 ----- ----- ----- 0.169 RESID 23 (A): ----- 0.013 ----- ----- ----- 0.241 RESID 24 (C): ----- 0.013 ----- ----- ----- 0.399 RESID 25 (G): ----- ----- ----- ----- ----- -0.528 RESID 26 (G): ----- ----- ----- ----- ----- 0.365 RESID 27 (I): ----- -0.330 ----- ----- ----- -0.006 RESID 28 (D): ----- -0.000 ----- ----- ----- -0.960 RESID 29 (L): ----- -0.758 ----- ----- ----- 0.983 RESID 30 (P): ----- -0.223 ----- ----- ----- ----- RESID 31 (C): ----- -0.279 ----- ----- ----- -0.476 RESID 32 (V): ----- -0.569 ----- ----- ----- 0.013 RESID 33 (L): ----- -0.332 ----- ----- ----- 1.044 RESID 34 (A): ----- -0.242 ----- ----- ----- 0.138 RESID 35 (A): ----- -0.250 ----- ----- ----- 0.254 RESID 36 (L): ----- 0.243 ----- ----- ----- -0.815 RESID 37 (K): ----- 0.005 ----- ----- ----- -1.026 RESID 38 (A): ----- -0.050 ----- ----- ----- 0.593 RESID 39 (A): ----- 0.368 ----- ----- ----- 0.269 RESID 40 (E): ----- -0.143 ----- ----- ----- -0.626 RESID 41 (G): ----- ----- ----- ----- ----- 0.934 RESID 42 (C): ----- 0.051 ----- ----- ----- -0.188 RESID 43 (A): ----- -0.004 ----- ----- ----- 0.625 RESID 44 (S): ----- 0.279 ----- ----- ----- 0.045 RESID 45 (C): ----- 0.156 ----- ----- ----- -0.444 RESID 46 (F): ----- 0.329 ----- ----- ----- 0.374 RESID 47 (C): ----- 0.726 ----- ----- ----- 0.794 RESID 48 (E): ----- -0.014 ----- ----- ----- -0.106 RESID 49 (D): ----- 0.134 ----- ----- ----- -0.685 RESID 50 (H): ----- -0.198 ----- ----- ----- 0.022 RESID 51 (C): ----- -0.250 ----- ----- ----- -0.387 RESID 52 (H): ----- -0.059 ----- ----- ----- -0.087 RESID 53 (G): ----- ----- ----- ----- ----- 0.529 RESID 54 (V): ----- -0.280 ----- ----- ----- 0.745 RESID 55 (C): ----- -0.024 ----- ----- ----- -0.957 RESID 56 (K): ----- -0.044 ----- ----- ----- -1.467 RESID 57 (D): ----- -0.447 ----- ----- ----- 1.150 RESID 58 (L): ----- 0.175 ----- ----- ----- -0.567 RESID 59 (H): ----- 0.130 ----- ----- ----- 0.027 RESID 60 (L): ----- -0.426 ----- ----- ----- -0.277 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 64 Average Difference: 0.032 +/- 0.303 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: 0.587 ppm Count: 58 Average Difference: -0.089 +/- 0.585 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.544 0.235 RESID 2 (M): H 8.721 8.721 8.457 0.264 RESID 3 (G): H 8.466 8.466 7.963 0.503 RESID 4 (K): HA 4.319 4.319 4.407 -0.088 RESID 4 (K): H 8.312 8.312 8.418 -0.106 RESID 5 (C): HA 4.582 4.582 4.769 -0.187 RESID 5 (C): H 8.745 8.745 7.524 1.221 RESID 6 (S): HA 4.505 4.505 4.372 0.133 RESID 6 (S): H 8.457 8.457 7.806 0.651 RESID 7 (V): HA 3.740 3.740 3.752 -0.012 RESID 7 (V): H 8.591 8.591 8.479 0.112 RESID 8 (L): HA 4.140 4.140 4.234 -0.094 RESID 8 (L): H 7.751 7.751 7.833 -0.082 RESID 9 (K): HA 4.104 4.104 4.079 0.025 RESID 9 (K): H 7.834 7.834 7.663 0.171 RESID 10 (K): HA 3.680 3.680 4.148 -0.468 RESID 10 (K): H 8.602 8.602 7.857 0.745 RESID 11 (V): HA 3.767 3.767 3.897 -0.130 RESID 11 (V): H 7.550 7.550 7.480 0.070 RESID 12 (A): HA 4.267 4.267 4.513 -0.246 RESID 12 (A): H 7.911 7.911 7.616 0.295 RESID 13 (C): HA 4.621 4.621 4.192 0.429 RESID 13 (C): H 8.379 8.379 7.984 0.395 RESID 14 (A): HA 4.043 4.043 4.096 -0.053 RESID 14 (A): H 7.595 7.595 8.388 -0.793 RESID 15 (A): HA 4.235 4.235 4.229 0.006 RESID 15 (A): H 8.756 8.756 7.959 0.797 RESID 16 (A): HA 4.100 4.100 4.145 -0.045 RESID 16 (A): H 8.587 8.587 7.708 0.879 RESID 17 (I): HA 4.196 4.196 3.756 0.440 RESID 17 (I): H 8.505 8.505 8.620 -0.115 RESID 18 (A): HA 4.082 4.082 4.040 0.042 RESID 18 (A): H 8.304 8.304 7.836 0.468 RESID 19 (G): H 8.402 8.402 7.822 0.580 RESID 20 (A): HA 4.091 4.091 4.214 -0.123 RESID 20 (A): H 7.985 7.985 7.558 0.427 RESID 21 (V): HA 3.417 3.417 3.801 -0.384 RESID 21 (V): H 8.456 8.456 8.596 -0.140 RESID 22 (A): HA 4.107 4.107 4.063 0.044 RESID 22 (A): H 7.878 7.878 8.188 -0.310 RESID 23 (A): HA 4.120 4.120 4.161 -0.041 RESID 23 (A): H 8.032 8.032 7.569 0.463 RESID 24 (C): HA 4.497 4.497 4.486 0.011 RESID 24 (C): H 8.032 8.032 7.697 0.335 RESID 25 (G): H 7.977 7.977 8.629 -0.652 RESID 26 (G): H 8.098 8.098 7.633 0.465 RESID 27 (I): HA 3.847 3.847 4.129 -0.282 RESID 27 (I): H 8.317 8.317 8.282 0.035 RESID 28 (D): HA 4.848 4.848 4.937 -0.089 RESID 28 (D): H 7.216 7.216 8.308 -1.092 RESID 29 (L): HA 4.034 4.034 5.017 -0.983 RESID 29 (L): H 8.845 8.845 7.951 0.894 RESID 30 (P): HA 4.158 4.158 4.463 -0.305 RESID 31 (C): HA 4.172 4.172 4.481 -0.309 RESID 31 (C): H 7.310 7.310 8.250 -0.940 RESID 32 (V): HA 3.208 3.208 3.718 -0.510 RESID 32 (V): H 8.591 8.591 8.553 0.038 RESID 33 (L): HA 3.707 3.707 4.064 -0.357 RESID 33 (L): H 8.447 8.447 7.337 1.110 RESID 34 (A): HA 4.101 4.101 4.454 -0.353 RESID 34 (A): H 7.540 7.540 7.430 0.110 RESID 35 (A): HA 4.198 4.198 4.458 -0.260 RESID 35 (A): H 7.796 7.796 7.578 0.218 RESID 36 (L): HA 4.270 4.270 4.059 0.211 RESID 36 (L): H 7.850 7.850 8.669 -0.819 RESID 37 (K): HA 4.008 4.008 4.029 -0.021 RESID 37 (K): H 7.336 7.336 8.251 -0.915 RESID 38 (A): HA 4.359 4.359 4.440 -0.081 RESID 38 (A): H 7.863 7.863 7.266 0.597 RESID 39 (A): HA 4.625 4.625 4.291 0.334 RESID 39 (A): H 7.862 7.862 7.475 0.387 RESID 40 (E): HA 4.030 4.030 4.215 -0.185 RESID 40 (E): H 8.105 8.105 8.674 -0.569 RESID 41 (G): H 8.868 8.868 7.905 0.963 RESID 42 (C): HA 4.827 4.827 4.922 -0.095 RESID 42 (C): H 8.402 8.402 8.536 -0.134 RESID 43 (A): HA 4.008 4.008 4.054 -0.046 RESID 43 (A): H 9.090 9.090 8.568 0.522 RESID 44 (S): HA 4.320 4.320 4.111 0.209 RESID 44 (S): H 8.421 8.421 8.440 -0.019 RESID 45 (C): HA 4.335 4.335 4.314 0.021 RESID 45 (C): H 7.166 7.166 7.597 -0.431 RESID 46 (F): HA 4.610 4.610 4.136 0.474 RESID 46 (F): H 8.084 8.084 7.599 0.485 RESID 47 (C): HA 4.213 4.213 3.345 0.868 RESID 47 (C): H 8.944 8.944 7.968 0.976 RESID 48 (E): HA 3.988 3.988 4.135 -0.147 RESID 48 (E): H 7.982 7.982 7.660 0.322 RESID 49 (D): HA 4.627 4.627 4.488 0.139 RESID 49 (D): H 6.826 6.826 8.681 -1.855 RESID 50 (H): HA 4.636 4.636 4.318 0.318 RESID 50 (H): H 7.297 7.297 8.461 -1.164 RESID 51 (C): HA 4.509 4.509 4.488 0.021 RESID 51 (C): H 8.394 8.394 7.980 0.414 RESID 52 (H): HA 4.671 4.671 4.579 0.092 RESID 52 (H): H 8.321 8.321 7.976 0.345 RESID 53 (G): H 9.149 9.149 8.628 0.521 RESID 54 (V): HA 4.053 4.053 4.325 -0.272 RESID 54 (V): H 8.993 8.993 8.460 0.533 RESID 55 (C): HA 4.237 4.237 4.122 0.115 RESID 55 (C): H 7.249 7.249 8.170 -0.921 RESID 56 (K): HA 4.108 4.108 4.062 0.046 RESID 56 (K): H 6.535 6.535 7.974 -1.439 RESID 57 (D): HA 4.153 4.153 4.585 -0.432 RESID 57 (D): H 8.435 8.435 7.999 0.436 RESID 58 (L): HA 4.239 4.239 4.269 -0.030 RESID 58 (L): H 7.690 7.690 7.709 -0.019 RESID 59 (H): HA 4.392 4.392 4.303 0.089 RESID 59 (H): H 7.947 7.947 7.792 0.155 RESID 60 (L): HA 4.348 4.348 4.751 -0.403 RESID 60 (L): H 7.780 7.780 7.755 0.025 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.503 RESID 4 (K): ----- -0.088 ----- ----- ----- -0.106 RESID 5 (C): ----- -0.187 ----- ----- ----- 1.221 RESID 6 (S): ----- 0.133 ----- ----- ----- 0.651 RESID 7 (V): ----- -0.012 ----- ----- ----- 0.112 RESID 8 (L): ----- -0.094 ----- ----- ----- -0.082 RESID 9 (K): ----- 0.025 ----- ----- ----- 0.171 RESID 10 (K): ----- -0.468 ----- ----- ----- 0.745 RESID 11 (V): ----- -0.130 ----- ----- ----- 0.070 RESID 12 (A): ----- -0.246 ----- ----- ----- 0.295 RESID 13 (C): ----- 0.429 ----- ----- ----- 0.395 RESID 14 (A): ----- -0.053 ----- ----- ----- -0.793 RESID 15 (A): ----- 0.006 ----- ----- ----- 0.797 RESID 16 (A): ----- -0.045 ----- ----- ----- 0.879 RESID 17 (I): ----- 0.440 ----- ----- ----- -0.115 RESID 18 (A): ----- 0.042 ----- ----- ----- 0.468 RESID 19 (G): ----- ----- ----- ----- ----- 0.580 RESID 20 (A): ----- -0.123 ----- ----- ----- 0.427 RESID 21 (V): ----- -0.384 ----- ----- ----- -0.140 RESID 22 (A): ----- 0.044 ----- ----- ----- -0.310 RESID 23 (A): ----- -0.041 ----- ----- ----- 0.463 RESID 24 (C): ----- 0.011 ----- ----- ----- 0.335 RESID 25 (G): ----- ----- ----- ----- ----- -0.652 RESID 26 (G): ----- ----- ----- ----- ----- 0.465 RESID 27 (I): ----- -0.282 ----- ----- ----- 0.035 RESID 28 (D): ----- -0.089 ----- ----- ----- -1.092 RESID 29 (L): ----- -0.983 ----- ----- ----- 0.894 RESID 30 (P): ----- -0.305 ----- ----- ----- ----- RESID 31 (C): ----- -0.309 ----- ----- ----- -0.940 RESID 32 (V): ----- -0.510 ----- ----- ----- 0.038 RESID 33 (L): ----- -0.357 ----- ----- ----- 1.110 RESID 34 (A): ----- -0.353 ----- ----- ----- 0.110 RESID 35 (A): ----- -0.260 ----- ----- ----- 0.218 RESID 36 (L): ----- 0.211 ----- ----- ----- -0.819 RESID 37 (K): ----- -0.021 ----- ----- ----- -0.915 RESID 38 (A): ----- -0.081 ----- ----- ----- 0.597 RESID 39 (A): ----- 0.334 ----- ----- ----- 0.387 RESID 40 (E): ----- -0.185 ----- ----- ----- -0.569 RESID 41 (G): ----- ----- ----- ----- ----- 0.963 RESID 42 (C): ----- -0.095 ----- ----- ----- -0.134 RESID 43 (A): ----- -0.046 ----- ----- ----- 0.522 RESID 44 (S): ----- 0.209 ----- ----- ----- -0.019 RESID 45 (C): ----- 0.021 ----- ----- ----- -0.431 RESID 46 (F): ----- 0.474 ----- ----- ----- 0.485 RESID 47 (C): ----- 0.868 ----- ----- ----- 0.976 RESID 48 (E): ----- -0.147 ----- ----- ----- 0.322 RESID 49 (D): ----- 0.139 ----- ----- ----- -1.855 RESID 50 (H): ----- 0.318 ----- ----- ----- -1.164 RESID 51 (C): ----- 0.021 ----- ----- ----- 0.414 RESID 52 (H): ----- 0.092 ----- ----- ----- 0.345 RESID 53 (G): ----- ----- ----- ----- ----- 0.521 RESID 54 (V): ----- -0.272 ----- ----- ----- 0.533 RESID 55 (C): ----- 0.115 ----- ----- ----- -0.921 RESID 56 (K): ----- 0.046 ----- ----- ----- -1.439 RESID 57 (D): ----- -0.432 ----- ----- ----- 0.436 RESID 58 (L): ----- -0.030 ----- ----- ----- -0.019 RESID 59 (H): ----- 0.089 ----- ----- ----- 0.155 RESID 60 (L): ----- -0.403 ----- ----- ----- 0.025 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 64 Average Difference: -0.012 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.656 ppm Count: 58 Average Difference: -0.093 +/- 0.655 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 5.009 -0.230 RESID 2 (M): H 8.721 8.721 8.334 0.387 RESID 3 (G): H 8.466 8.466 8.277 0.189 RESID 4 (K): HA 4.319 4.319 4.165 0.154 RESID 4 (K): H 8.312 8.312 8.520 -0.208 RESID 5 (C): HA 4.582 4.582 4.806 -0.224 RESID 5 (C): H 8.745 8.745 8.260 0.485 RESID 6 (S): HA 4.505 4.505 4.625 -0.120 RESID 6 (S): H 8.457 8.457 7.677 0.780 RESID 7 (V): HA 3.740 3.740 3.687 0.053 RESID 7 (V): H 8.591 8.591 8.939 -0.348 RESID 8 (L): HA 4.140 4.140 4.218 -0.078 RESID 8 (L): H 7.751 7.751 8.019 -0.268 RESID 9 (K): HA 4.104 4.104 4.147 -0.043 RESID 9 (K): H 7.834 7.834 7.636 0.198 RESID 10 (K): HA 3.680 3.680 4.121 -0.441 RESID 10 (K): H 8.602 8.602 8.166 0.436 RESID 11 (V): HA 3.767 3.767 3.855 -0.088 RESID 11 (V): H 7.550 7.550 7.466 0.084 RESID 12 (A): HA 4.267 4.267 4.514 -0.247 RESID 12 (A): H 7.911 7.911 7.718 0.193 RESID 13 (C): HA 4.621 4.621 4.155 0.466 RESID 13 (C): H 8.379 8.379 8.090 0.289 RESID 14 (A): HA 4.043 4.043 4.124 -0.081 RESID 14 (A): H 7.595 7.595 8.389 -0.794 RESID 15 (A): HA 4.235 4.235 4.348 -0.113 RESID 15 (A): H 8.756 8.756 7.321 1.435 RESID 16 (A): HA 4.100 4.100 4.124 -0.024 RESID 16 (A): H 8.587 8.587 8.112 0.475 RESID 17 (I): HA 4.196 4.196 3.808 0.388 RESID 17 (I): H 8.505 8.505 8.420 0.085 RESID 18 (A): HA 4.082 4.082 4.013 0.069 RESID 18 (A): H 8.304 8.304 7.593 0.711 RESID 19 (G): H 8.402 8.402 7.872 0.530 RESID 20 (A): HA 4.091 4.091 4.126 -0.035 RESID 20 (A): H 7.985 7.985 7.630 0.355 RESID 21 (V): HA 3.417 3.417 3.813 -0.396 RESID 21 (V): H 8.456 8.456 8.067 0.389 RESID 22 (A): HA 4.107 4.107 4.060 0.047 RESID 22 (A): H 7.878 7.878 8.288 -0.410 RESID 23 (A): HA 4.120 4.120 4.226 -0.106 RESID 23 (A): H 8.032 8.032 7.851 0.181 RESID 24 (C): HA 4.497 4.497 4.474 0.023 RESID 24 (C): H 8.032 8.032 7.639 0.393 RESID 25 (G): H 7.977 7.977 8.644 -0.667 RESID 26 (G): H 8.098 8.098 7.767 0.331 RESID 27 (I): HA 3.847 3.847 4.183 -0.336 RESID 27 (I): H 8.317 8.317 8.335 -0.018 RESID 28 (D): HA 4.848 4.848 4.854 -0.006 RESID 28 (D): H 7.216 7.216 8.567 -1.351 RESID 29 (L): HA 4.034 4.034 4.984 -0.950 RESID 29 (L): H 8.845 8.845 7.929 0.916 RESID 30 (P): HA 4.158 4.158 4.434 -0.276 RESID 31 (C): HA 4.172 4.172 4.542 -0.370 RESID 31 (C): H 7.310 7.310 8.195 -0.885 RESID 32 (V): HA 3.208 3.208 3.798 -0.590 RESID 32 (V): H 8.591 8.591 8.682 -0.091 RESID 33 (L): HA 3.707 3.707 4.100 -0.393 RESID 33 (L): H 8.447 8.447 7.615 0.832 RESID 34 (A): HA 4.101 4.101 4.384 -0.283 RESID 34 (A): H 7.540 7.540 7.484 0.056 RESID 35 (A): HA 4.198 4.198 4.396 -0.198 RESID 35 (A): H 7.796 7.796 7.670 0.126 RESID 36 (L): HA 4.270 4.270 4.134 0.136 RESID 36 (L): H 7.850 7.850 8.619 -0.769 RESID 37 (K): HA 4.008 4.008 3.925 0.083 RESID 37 (K): H 7.336 7.336 8.380 -1.044 RESID 38 (A): HA 4.359 4.359 4.311 0.048 RESID 38 (A): H 7.863 7.863 7.392 0.471 RESID 39 (A): HA 4.625 4.625 4.386 0.239 RESID 39 (A): H 7.862 7.862 8.013 -0.151 RESID 40 (E): HA 4.030 4.030 3.829 0.201 RESID 40 (E): H 8.105 8.105 7.886 0.219 RESID 41 (G): H 8.868 8.868 8.019 0.849 RESID 42 (C): HA 4.827 4.827 4.911 -0.084 RESID 42 (C): H 8.402 8.402 7.779 0.623 RESID 43 (A): HA 4.008 4.008 4.110 -0.102 RESID 43 (A): H 9.090 9.090 8.416 0.674 RESID 44 (S): HA 4.320 4.320 4.152 0.168 RESID 44 (S): H 8.421 8.421 8.179 0.242 RESID 45 (C): HA 4.335 4.335 4.576 -0.241 RESID 45 (C): H 7.166 7.166 7.519 -0.353 RESID 46 (F): HA 4.610 4.610 4.211 0.399 RESID 46 (F): H 8.084 8.084 7.624 0.460 RESID 47 (C): HA 4.213 4.213 3.438 0.775 RESID 47 (C): H 8.944 8.944 8.287 0.657 RESID 48 (E): HA 3.988 3.988 4.119 -0.131 RESID 48 (E): H 7.982 7.982 7.528 0.454 RESID 49 (D): HA 4.627 4.627 4.525 0.102 RESID 49 (D): H 6.826 6.826 8.719 -1.893 RESID 50 (H): HA 4.636 4.636 4.719 -0.083 RESID 50 (H): H 7.297 7.297 8.201 -0.904 RESID 51 (C): HA 4.509 4.509 4.733 -0.224 RESID 51 (C): H 8.394 8.394 8.477 -0.083 RESID 52 (H): HA 4.671 4.671 4.582 0.089 RESID 52 (H): H 8.321 8.321 8.508 -0.187 RESID 53 (G): H 9.149 9.149 8.498 0.651 RESID 54 (V): HA 4.053 4.053 4.411 -0.358 RESID 54 (V): H 8.993 8.993 8.106 0.887 RESID 55 (C): HA 4.237 4.237 4.085 0.152 RESID 55 (C): H 7.249 7.249 7.933 -0.684 RESID 56 (K): HA 4.108 4.108 4.137 -0.029 RESID 56 (K): H 6.535 6.535 8.214 -1.679 RESID 57 (D): HA 4.153 4.153 4.231 -0.078 RESID 57 (D): H 8.435 8.435 7.140 1.295 RESID 58 (L): HA 4.239 4.239 4.012 0.227 RESID 58 (L): H 7.690 7.690 7.782 -0.092 RESID 59 (H): HA 4.392 4.392 4.409 -0.017 RESID 59 (H): H 7.947 7.947 7.817 0.130 RESID 60 (L): HA 4.348 4.348 4.779 -0.431 RESID 60 (L): H 7.780 7.780 7.923 -0.143 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.189 RESID 4 (K): ----- 0.154 ----- ----- ----- -0.208 RESID 5 (C): ----- -0.224 ----- ----- ----- 0.485 RESID 6 (S): ----- -0.120 ----- ----- ----- 0.780 RESID 7 (V): ----- 0.053 ----- ----- ----- -0.348 RESID 8 (L): ----- -0.078 ----- ----- ----- -0.268 RESID 9 (K): ----- -0.043 ----- ----- ----- 0.198 RESID 10 (K): ----- -0.441 ----- ----- ----- 0.436 RESID 11 (V): ----- -0.088 ----- ----- ----- 0.084 RESID 12 (A): ----- -0.247 ----- ----- ----- 0.193 RESID 13 (C): ----- 0.466 ----- ----- ----- 0.289 RESID 14 (A): ----- -0.081 ----- ----- ----- -0.794 RESID 15 (A): ----- -0.113 ----- ----- ----- 1.435 RESID 16 (A): ----- -0.024 ----- ----- ----- 0.475 RESID 17 (I): ----- 0.388 ----- ----- ----- 0.085 RESID 18 (A): ----- 0.069 ----- ----- ----- 0.711 RESID 19 (G): ----- ----- ----- ----- ----- 0.530 RESID 20 (A): ----- -0.035 ----- ----- ----- 0.355 RESID 21 (V): ----- -0.396 ----- ----- ----- 0.389 RESID 22 (A): ----- 0.047 ----- ----- ----- -0.410 RESID 23 (A): ----- -0.106 ----- ----- ----- 0.181 RESID 24 (C): ----- 0.023 ----- ----- ----- 0.393 RESID 25 (G): ----- ----- ----- ----- ----- -0.667 RESID 26 (G): ----- ----- ----- ----- ----- 0.331 RESID 27 (I): ----- -0.336 ----- ----- ----- -0.018 RESID 28 (D): ----- -0.006 ----- ----- ----- -1.351 RESID 29 (L): ----- -0.950 ----- ----- ----- 0.916 RESID 30 (P): ----- -0.276 ----- ----- ----- ----- RESID 31 (C): ----- -0.370 ----- ----- ----- -0.885 RESID 32 (V): ----- -0.590 ----- ----- ----- -0.091 RESID 33 (L): ----- -0.393 ----- ----- ----- 0.832 RESID 34 (A): ----- -0.283 ----- ----- ----- 0.056 RESID 35 (A): ----- -0.198 ----- ----- ----- 0.126 RESID 36 (L): ----- 0.136 ----- ----- ----- -0.769 RESID 37 (K): ----- 0.083 ----- ----- ----- -1.044 RESID 38 (A): ----- 0.048 ----- ----- ----- 0.471 RESID 39 (A): ----- 0.239 ----- ----- ----- -0.151 RESID 40 (E): ----- 0.201 ----- ----- ----- 0.219 RESID 41 (G): ----- ----- ----- ----- ----- 0.849 RESID 42 (C): ----- -0.084 ----- ----- ----- 0.623 RESID 43 (A): ----- -0.102 ----- ----- ----- 0.674 RESID 44 (S): ----- 0.168 ----- ----- ----- 0.242 RESID 45 (C): ----- -0.241 ----- ----- ----- -0.353 RESID 46 (F): ----- 0.399 ----- ----- ----- 0.460 RESID 47 (C): ----- 0.775 ----- ----- ----- 0.657 RESID 48 (E): ----- -0.131 ----- ----- ----- 0.454 RESID 49 (D): ----- 0.102 ----- ----- ----- -1.893 RESID 50 (H): ----- -0.083 ----- ----- ----- -0.904 RESID 51 (C): ----- -0.224 ----- ----- ----- -0.083 RESID 52 (H): ----- 0.089 ----- ----- ----- -0.187 RESID 53 (G): ----- ----- ----- ----- ----- 0.651 RESID 54 (V): ----- -0.358 ----- ----- ----- 0.887 RESID 55 (C): ----- 0.152 ----- ----- ----- -0.684 RESID 56 (K): ----- -0.029 ----- ----- ----- -1.679 RESID 57 (D): ----- -0.078 ----- ----- ----- 1.295 RESID 58 (L): ----- 0.227 ----- ----- ----- -0.092 RESID 59 (H): ----- -0.017 ----- ----- ----- 0.130 RESID 60 (L): ----- -0.431 ----- ----- ----- -0.143 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 64 Average Difference: 0.025 +/- 0.303 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: 0.669 ppm Count: 58 Average Difference: -0.077 +/- 0.670 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.551 0.228 RESID 2 (M): H 8.721 8.721 8.643 0.078 RESID 3 (G): H 8.466 8.466 7.535 0.931 RESID 4 (K): HA 4.319 4.319 4.280 0.039 RESID 4 (K): H 8.312 8.312 8.601 -0.289 RESID 5 (C): HA 4.582 4.582 4.746 -0.164 RESID 5 (C): H 8.745 8.745 7.947 0.798 RESID 6 (S): HA 4.505 4.505 4.820 -0.315 RESID 6 (S): H 8.457 8.457 8.063 0.394 RESID 7 (V): HA 3.740 3.740 3.676 0.064 RESID 7 (V): H 8.591 8.591 8.691 -0.100 RESID 8 (L): HA 4.140 4.140 4.514 -0.374 RESID 8 (L): H 7.751 7.751 7.937 -0.186 RESID 9 (K): HA 4.104 4.104 4.252 -0.148 RESID 9 (K): H 7.834 7.834 8.627 -0.793 RESID 10 (K): HA 3.680 3.680 4.275 -0.595 RESID 10 (K): H 8.602 8.602 7.782 0.820 RESID 11 (V): HA 3.767 3.767 4.062 -0.295 RESID 11 (V): H 7.550 7.550 7.226 0.324 RESID 12 (A): HA 4.267 4.267 4.455 -0.188 RESID 12 (A): H 7.911 7.911 7.231 0.680 RESID 13 (C): HA 4.621 4.621 4.369 0.252 RESID 13 (C): H 8.379 8.379 8.002 0.377 RESID 14 (A): HA 4.043 4.043 4.133 -0.090 RESID 14 (A): H 7.595 7.595 8.174 -0.579 RESID 15 (A): HA 4.235 4.235 4.168 0.067 RESID 15 (A): H 8.756 8.756 7.441 1.315 RESID 16 (A): HA 4.100 4.100 4.263 -0.163 RESID 16 (A): H 8.587 8.587 7.532 1.055 RESID 17 (I): HA 4.196 4.196 3.965 0.231 RESID 17 (I): H 8.505 8.505 8.645 -0.140 RESID 18 (A): HA 4.082 4.082 4.050 0.032 RESID 18 (A): H 8.304 8.304 7.540 0.764 RESID 19 (G): H 8.402 8.402 8.191 0.211 RESID 20 (A): HA 4.091 4.091 4.103 -0.012 RESID 20 (A): H 7.985 7.985 7.947 0.038 RESID 21 (V): HA 3.417 3.417 3.767 -0.350 RESID 21 (V): H 8.456 8.456 8.041 0.415 RESID 22 (A): HA 4.107 4.107 4.055 0.052 RESID 22 (A): H 7.878 7.878 7.948 -0.070 RESID 23 (A): HA 4.120 4.120 4.203 -0.083 RESID 23 (A): H 8.032 8.032 7.550 0.482 RESID 24 (C): HA 4.497 4.497 4.480 0.017 RESID 24 (C): H 8.032 8.032 7.613 0.419 RESID 25 (G): H 7.977 7.977 8.643 -0.666 RESID 26 (G): H 8.098 8.098 7.684 0.414 RESID 27 (I): HA 3.847 3.847 4.037 -0.190 RESID 27 (I): H 8.317 8.317 8.340 -0.023 RESID 28 (D): HA 4.848 4.848 4.816 0.032 RESID 28 (D): H 7.216 7.216 8.368 -1.152 RESID 29 (L): HA 4.034 4.034 4.821 -0.787 RESID 29 (L): H 8.845 8.845 7.690 1.155 RESID 30 (P): HA 4.158 4.158 4.399 -0.241 RESID 31 (C): HA 4.172 4.172 4.497 -0.325 RESID 31 (C): H 7.310 7.310 7.966 -0.656 RESID 32 (V): HA 3.208 3.208 3.739 -0.531 RESID 32 (V): H 8.591 8.591 8.682 -0.091 RESID 33 (L): HA 3.707 3.707 3.920 -0.213 RESID 33 (L): H 8.447 8.447 7.523 0.924 RESID 34 (A): HA 4.101 4.101 4.134 -0.033 RESID 34 (A): H 7.540 7.540 7.559 -0.019 RESID 35 (A): HA 4.198 4.198 4.382 -0.184 RESID 35 (A): H 7.796 7.796 7.461 0.335 RESID 36 (L): HA 4.270 4.270 4.092 0.178 RESID 36 (L): H 7.850 7.850 8.739 -0.889 RESID 37 (K): HA 4.008 4.008 4.070 -0.062 RESID 37 (K): H 7.336 7.336 7.627 -0.291 RESID 38 (A): HA 4.359 4.359 4.404 -0.045 RESID 38 (A): H 7.863 7.863 7.309 0.554 RESID 39 (A): HA 4.625 4.625 4.273 0.352 RESID 39 (A): H 7.862 7.862 7.406 0.456 RESID 40 (E): HA 4.030 4.030 4.123 -0.093 RESID 40 (E): H 8.105 8.105 8.398 -0.293 RESID 41 (G): H 8.868 8.868 8.192 0.676 RESID 42 (C): HA 4.827 4.827 4.874 -0.047 RESID 42 (C): H 8.402 8.402 8.669 -0.267 RESID 43 (A): HA 4.008 4.008 4.067 -0.059 RESID 43 (A): H 9.090 9.090 8.526 0.564 RESID 44 (S): HA 4.320 4.320 4.211 0.109 RESID 44 (S): H 8.421 8.421 8.355 0.066 RESID 45 (C): HA 4.335 4.335 4.800 -0.465 RESID 45 (C): H 7.166 7.166 7.703 -0.537 RESID 46 (F): HA 4.610 4.610 4.144 0.466 RESID 46 (F): H 8.084 8.084 7.972 0.112 RESID 47 (C): HA 4.213 4.213 3.644 0.569 RESID 47 (C): H 8.944 8.944 8.126 0.818 RESID 48 (E): HA 3.988 3.988 4.087 -0.099 RESID 48 (E): H 7.982 7.982 7.435 0.547 RESID 49 (D): HA 4.627 4.627 4.446 0.181 RESID 49 (D): H 6.826 6.826 7.371 -0.545 RESID 50 (H): HA 4.636 4.636 4.731 -0.095 RESID 50 (H): H 7.297 7.297 7.274 0.023 RESID 51 (C): HA 4.509 4.509 4.810 -0.301 RESID 51 (C): H 8.394 8.394 8.637 -0.243 RESID 52 (H): HA 4.671 4.671 4.616 0.055 RESID 52 (H): H 8.321 8.321 8.644 -0.323 RESID 53 (G): H 9.149 9.149 8.588 0.561 RESID 54 (V): HA 4.053 4.053 4.228 -0.175 RESID 54 (V): H 8.993 8.993 7.951 1.042 RESID 55 (C): HA 4.237 4.237 4.038 0.199 RESID 55 (C): H 7.249 7.249 8.356 -1.107 RESID 56 (K): HA 4.108 4.108 4.105 0.003 RESID 56 (K): H 6.535 6.535 7.752 -1.217 RESID 57 (D): HA 4.153 4.153 4.294 -0.141 RESID 57 (D): H 8.435 8.435 7.808 0.627 RESID 58 (L): HA 4.239 4.239 4.031 0.208 RESID 58 (L): H 7.690 7.690 8.126 -0.436 RESID 59 (H): HA 4.392 4.392 4.442 -0.050 RESID 59 (H): H 7.947 7.947 7.958 -0.011 RESID 60 (L): HA 4.348 4.348 4.787 -0.439 RESID 60 (L): H 7.780 7.780 8.206 -0.426 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.931 RESID 4 (K): ----- 0.039 ----- ----- ----- -0.289 RESID 5 (C): ----- -0.164 ----- ----- ----- 0.798 RESID 6 (S): ----- -0.315 ----- ----- ----- 0.394 RESID 7 (V): ----- 0.064 ----- ----- ----- -0.100 RESID 8 (L): ----- -0.374 ----- ----- ----- -0.186 RESID 9 (K): ----- -0.148 ----- ----- ----- -0.793 RESID 10 (K): ----- -0.595 ----- ----- ----- 0.820 RESID 11 (V): ----- -0.295 ----- ----- ----- 0.324 RESID 12 (A): ----- -0.188 ----- ----- ----- 0.680 RESID 13 (C): ----- 0.252 ----- ----- ----- 0.377 RESID 14 (A): ----- -0.090 ----- ----- ----- -0.579 RESID 15 (A): ----- 0.067 ----- ----- ----- 1.315 RESID 16 (A): ----- -0.163 ----- ----- ----- 1.055 RESID 17 (I): ----- 0.231 ----- ----- ----- -0.140 RESID 18 (A): ----- 0.032 ----- ----- ----- 0.764 RESID 19 (G): ----- ----- ----- ----- ----- 0.211 RESID 20 (A): ----- -0.012 ----- ----- ----- 0.038 RESID 21 (V): ----- -0.350 ----- ----- ----- 0.415 RESID 22 (A): ----- 0.052 ----- ----- ----- -0.070 RESID 23 (A): ----- -0.083 ----- ----- ----- 0.482 RESID 24 (C): ----- 0.017 ----- ----- ----- 0.419 RESID 25 (G): ----- ----- ----- ----- ----- -0.666 RESID 26 (G): ----- ----- ----- ----- ----- 0.414 RESID 27 (I): ----- -0.190 ----- ----- ----- -0.023 RESID 28 (D): ----- 0.032 ----- ----- ----- -1.152 RESID 29 (L): ----- -0.787 ----- ----- ----- 1.155 RESID 30 (P): ----- -0.241 ----- ----- ----- ----- RESID 31 (C): ----- -0.325 ----- ----- ----- -0.656 RESID 32 (V): ----- -0.531 ----- ----- ----- -0.091 RESID 33 (L): ----- -0.213 ----- ----- ----- 0.924 RESID 34 (A): ----- -0.033 ----- ----- ----- -0.019 RESID 35 (A): ----- -0.184 ----- ----- ----- 0.335 RESID 36 (L): ----- 0.178 ----- ----- ----- -0.889 RESID 37 (K): ----- -0.062 ----- ----- ----- -0.291 RESID 38 (A): ----- -0.045 ----- ----- ----- 0.554 RESID 39 (A): ----- 0.352 ----- ----- ----- 0.456 RESID 40 (E): ----- -0.093 ----- ----- ----- -0.293 RESID 41 (G): ----- ----- ----- ----- ----- 0.676 RESID 42 (C): ----- -0.047 ----- ----- ----- -0.267 RESID 43 (A): ----- -0.059 ----- ----- ----- 0.564 RESID 44 (S): ----- 0.109 ----- ----- ----- 0.066 RESID 45 (C): ----- -0.465 ----- ----- ----- -0.537 RESID 46 (F): ----- 0.466 ----- ----- ----- 0.112 RESID 47 (C): ----- 0.569 ----- ----- ----- 0.818 RESID 48 (E): ----- -0.099 ----- ----- ----- 0.547 RESID 49 (D): ----- 0.181 ----- ----- ----- -0.545 RESID 50 (H): ----- -0.095 ----- ----- ----- 0.023 RESID 51 (C): ----- -0.301 ----- ----- ----- -0.243 RESID 52 (H): ----- 0.055 ----- ----- ----- -0.323 RESID 53 (G): ----- ----- ----- ----- ----- 0.561 RESID 54 (V): ----- -0.175 ----- ----- ----- 1.042 RESID 55 (C): ----- 0.199 ----- ----- ----- -1.107 RESID 56 (K): ----- 0.003 ----- ----- ----- -1.217 RESID 57 (D): ----- -0.141 ----- ----- ----- 0.627 RESID 58 (L): ----- 0.208 ----- ----- ----- -0.436 RESID 59 (H): ----- -0.050 ----- ----- ----- -0.011 RESID 60 (L): ----- -0.439 ----- ----- ----- -0.426 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 64 Average Difference: 0.016 +/- 0.299 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: 0.613 ppm Count: 58 Average Difference: -0.114 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.096 0.683 RESID 2 (M): H 8.721 8.721 8.832 -0.111 RESID 3 (G): H 8.466 8.466 7.890 0.576 RESID 4 (K): HA 4.319 4.319 4.428 -0.109 RESID 4 (K): H 8.312 8.312 8.538 -0.226 RESID 5 (C): HA 4.582 4.582 4.791 -0.209 RESID 5 (C): H 8.745 8.745 7.770 0.975 RESID 6 (S): HA 4.505 4.505 4.665 -0.160 RESID 6 (S): H 8.457 8.457 8.178 0.279 RESID 7 (V): HA 3.740 3.740 3.842 -0.102 RESID 7 (V): H 8.591 8.591 8.540 0.051 RESID 8 (L): HA 4.140 4.140 4.243 -0.103 RESID 8 (L): H 7.751 7.751 7.964 -0.213 RESID 9 (K): HA 4.104 4.104 4.205 -0.101 RESID 9 (K): H 7.834 7.834 8.388 -0.554 RESID 10 (K): HA 3.680 3.680 4.181 -0.501 RESID 10 (K): H 8.602 8.602 7.529 1.073 RESID 11 (V): HA 3.767 3.767 4.038 -0.271 RESID 11 (V): H 7.550 7.550 7.437 0.113 RESID 12 (A): HA 4.267 4.267 4.354 -0.087 RESID 12 (A): H 7.911 7.911 7.776 0.135 RESID 13 (C): HA 4.621 4.621 4.256 0.365 RESID 13 (C): H 8.379 8.379 8.013 0.366 RESID 14 (A): HA 4.043 4.043 4.327 -0.284 RESID 14 (A): H 7.595 7.595 7.773 -0.178 RESID 15 (A): HA 4.235 4.235 4.304 -0.069 RESID 15 (A): H 8.756 8.756 7.394 1.362 RESID 16 (A): HA 4.100 4.100 4.420 -0.320 RESID 16 (A): H 8.587 8.587 7.469 1.118 RESID 17 (I): HA 4.196 4.196 4.000 0.196 RESID 17 (I): H 8.505 8.505 8.291 0.214 RESID 18 (A): HA 4.082 4.082 4.115 -0.033 RESID 18 (A): H 8.304 8.304 7.761 0.543 RESID 19 (G): H 8.402 8.402 8.104 0.298 RESID 20 (A): HA 4.091 4.091 4.269 -0.178 RESID 20 (A): H 7.985 7.985 7.650 0.335 RESID 21 (V): HA 3.417 3.417 3.712 -0.295 RESID 21 (V): H 8.456 8.456 8.637 -0.181 RESID 22 (A): HA 4.107 4.107 4.039 0.068 RESID 22 (A): H 7.878 7.878 7.761 0.117 RESID 23 (A): HA 4.120 4.120 4.090 0.030 RESID 23 (A): H 8.032 8.032 7.806 0.226 RESID 24 (C): HA 4.497 4.497 4.457 0.040 RESID 24 (C): H 8.032 8.032 7.573 0.459 RESID 25 (G): H 7.977 7.977 8.556 -0.579 RESID 26 (G): H 8.098 8.098 7.852 0.246 RESID 27 (I): HA 3.847 3.847 4.123 -0.276 RESID 27 (I): H 8.317 8.317 8.287 0.030 RESID 28 (D): HA 4.848 4.848 4.863 -0.015 RESID 28 (D): H 7.216 7.216 8.338 -1.122 RESID 29 (L): HA 4.034 4.034 4.785 -0.751 RESID 29 (L): H 8.845 8.845 7.761 1.084 RESID 30 (P): HA 4.158 4.158 4.364 -0.206 RESID 31 (C): HA 4.172 4.172 4.349 -0.177 RESID 31 (C): H 7.310 7.310 7.883 -0.573 RESID 32 (V): HA 3.208 3.208 3.728 -0.520 RESID 32 (V): H 8.591 8.591 8.538 0.053 RESID 33 (L): HA 3.707 3.707 4.111 -0.404 RESID 33 (L): H 8.447 8.447 7.530 0.917 RESID 34 (A): HA 4.101 4.101 4.344 -0.243 RESID 34 (A): H 7.540 7.540 7.622 -0.082 RESID 35 (A): HA 4.198 4.198 4.483 -0.285 RESID 35 (A): H 7.796 7.796 7.477 0.319 RESID 36 (L): HA 4.270 4.270 4.063 0.207 RESID 36 (L): H 7.850 7.850 8.667 -0.817 RESID 37 (K): HA 4.008 4.008 4.027 -0.019 RESID 37 (K): H 7.336 7.336 7.785 -0.449 RESID 38 (A): HA 4.359 4.359 4.389 -0.030 RESID 38 (A): H 7.863 7.863 7.267 0.596 RESID 39 (A): HA 4.625 4.625 4.225 0.400 RESID 39 (A): H 7.862 7.862 7.448 0.414 RESID 40 (E): HA 4.030 4.030 4.208 -0.178 RESID 40 (E): H 8.105 8.105 8.573 -0.468 RESID 41 (G): H 8.868 8.868 8.227 0.641 RESID 42 (C): HA 4.827 4.827 5.101 -0.274 RESID 42 (C): H 8.402 8.402 8.537 -0.135 RESID 43 (A): HA 4.008 4.008 3.822 0.186 RESID 43 (A): H 9.090 9.090 8.527 0.563 RESID 44 (S): HA 4.320 4.320 4.267 0.053 RESID 44 (S): H 8.421 8.421 8.721 -0.300 RESID 45 (C): HA 4.335 4.335 4.425 -0.090 RESID 45 (C): H 7.166 7.166 7.791 -0.625 RESID 46 (F): HA 4.610 4.610 4.296 0.314 RESID 46 (F): H 8.084 8.084 7.592 0.492 RESID 47 (C): HA 4.213 4.213 3.727 0.486 RESID 47 (C): H 8.944 8.944 8.227 0.717 RESID 48 (E): HA 3.988 3.988 4.368 -0.380 RESID 48 (E): H 7.982 7.982 7.582 0.400 RESID 49 (D): HA 4.627 4.627 4.476 0.151 RESID 49 (D): H 6.826 6.826 8.334 -1.508 RESID 50 (H): HA 4.636 4.636 4.730 -0.094 RESID 50 (H): H 7.297 7.297 7.857 -0.560 RESID 51 (C): HA 4.509 4.509 4.714 -0.205 RESID 51 (C): H 8.394 8.394 8.178 0.216 RESID 52 (H): HA 4.671 4.671 4.629 0.042 RESID 52 (H): H 8.321 8.321 8.619 -0.298 RESID 53 (G): H 9.149 9.149 8.547 0.602 RESID 54 (V): HA 4.053 4.053 4.315 -0.262 RESID 54 (V): H 8.993 8.993 8.204 0.789 RESID 55 (C): HA 4.237 4.237 4.164 0.073 RESID 55 (C): H 7.249 7.249 7.901 -0.652 RESID 56 (K): HA 4.108 4.108 4.205 -0.097 RESID 56 (K): H 6.535 6.535 7.888 -1.353 RESID 57 (D): HA 4.153 4.153 4.547 -0.394 RESID 57 (D): H 8.435 8.435 7.876 0.559 RESID 58 (L): HA 4.239 4.239 4.367 -0.128 RESID 58 (L): H 7.690 7.690 7.675 0.015 RESID 59 (H): HA 4.392 4.392 4.309 0.083 RESID 59 (H): H 7.947 7.947 7.730 0.217 RESID 60 (L): HA 4.348 4.348 4.492 -0.144 RESID 60 (L): H 7.780 7.780 7.763 0.017 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.576 RESID 4 (K): ----- -0.109 ----- ----- ----- -0.226 RESID 5 (C): ----- -0.209 ----- ----- ----- 0.975 RESID 6 (S): ----- -0.160 ----- ----- ----- 0.279 RESID 7 (V): ----- -0.102 ----- ----- ----- 0.051 RESID 8 (L): ----- -0.103 ----- ----- ----- -0.213 RESID 9 (K): ----- -0.101 ----- ----- ----- -0.554 RESID 10 (K): ----- -0.501 ----- ----- ----- 1.073 RESID 11 (V): ----- -0.271 ----- ----- ----- 0.113 RESID 12 (A): ----- -0.087 ----- ----- ----- 0.135 RESID 13 (C): ----- 0.365 ----- ----- ----- 0.366 RESID 14 (A): ----- -0.284 ----- ----- ----- -0.178 RESID 15 (A): ----- -0.069 ----- ----- ----- 1.362 RESID 16 (A): ----- -0.320 ----- ----- ----- 1.118 RESID 17 (I): ----- 0.196 ----- ----- ----- 0.214 RESID 18 (A): ----- -0.033 ----- ----- ----- 0.543 RESID 19 (G): ----- ----- ----- ----- ----- 0.298 RESID 20 (A): ----- -0.178 ----- ----- ----- 0.335 RESID 21 (V): ----- -0.295 ----- ----- ----- -0.181 RESID 22 (A): ----- 0.068 ----- ----- ----- 0.117 RESID 23 (A): ----- 0.030 ----- ----- ----- 0.226 RESID 24 (C): ----- 0.040 ----- ----- ----- 0.459 RESID 25 (G): ----- ----- ----- ----- ----- -0.579 RESID 26 (G): ----- ----- ----- ----- ----- 0.246 RESID 27 (I): ----- -0.276 ----- ----- ----- 0.030 RESID 28 (D): ----- -0.015 ----- ----- ----- -1.122 RESID 29 (L): ----- -0.751 ----- ----- ----- 1.084 RESID 30 (P): ----- -0.206 ----- ----- ----- ----- RESID 31 (C): ----- -0.177 ----- ----- ----- -0.573 RESID 32 (V): ----- -0.520 ----- ----- ----- 0.053 RESID 33 (L): ----- -0.404 ----- ----- ----- 0.917 RESID 34 (A): ----- -0.243 ----- ----- ----- -0.082 RESID 35 (A): ----- -0.285 ----- ----- ----- 0.319 RESID 36 (L): ----- 0.207 ----- ----- ----- -0.817 RESID 37 (K): ----- -0.019 ----- ----- ----- -0.449 RESID 38 (A): ----- -0.030 ----- ----- ----- 0.596 RESID 39 (A): ----- 0.400 ----- ----- ----- 0.414 RESID 40 (E): ----- -0.178 ----- ----- ----- -0.468 RESID 41 (G): ----- ----- ----- ----- ----- 0.641 RESID 42 (C): ----- -0.274 ----- ----- ----- -0.135 RESID 43 (A): ----- 0.186 ----- ----- ----- 0.563 RESID 44 (S): ----- 0.053 ----- ----- ----- -0.300 RESID 45 (C): ----- -0.090 ----- ----- ----- -0.625 RESID 46 (F): ----- 0.314 ----- ----- ----- 0.492 RESID 47 (C): ----- 0.486 ----- ----- ----- 0.717 RESID 48 (E): ----- -0.380 ----- ----- ----- 0.400 RESID 49 (D): ----- 0.151 ----- ----- ----- -1.508 RESID 50 (H): ----- -0.094 ----- ----- ----- -0.560 RESID 51 (C): ----- -0.205 ----- ----- ----- 0.216 RESID 52 (H): ----- 0.042 ----- ----- ----- -0.298 RESID 53 (G): ----- ----- ----- ----- ----- 0.602 RESID 54 (V): ----- -0.262 ----- ----- ----- 0.789 RESID 55 (C): ----- 0.073 ----- ----- ----- -0.652 RESID 56 (K): ----- -0.097 ----- ----- ----- -1.353 RESID 57 (D): ----- -0.394 ----- ----- ----- 0.559 RESID 58 (L): ----- -0.128 ----- ----- ----- 0.015 RESID 59 (H): ----- 0.083 ----- ----- ----- 0.217 RESID 60 (L): ----- -0.144 ----- ----- ----- 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 64 Average Difference: 0.020 +/- 0.296 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: 0.606 ppm Count: 58 Average Difference: -0.106 +/- 0.602 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.349 0.430 RESID 2 (M): H 8.721 8.721 8.392 0.329 RESID 3 (G): H 8.466 8.466 7.789 0.677 RESID 4 (K): HA 4.319 4.319 4.377 -0.058 RESID 4 (K): H 8.312 8.312 8.343 -0.031 RESID 5 (C): HA 4.582 4.582 4.750 -0.168 RESID 5 (C): H 8.745 8.745 7.637 1.108 RESID 6 (S): HA 4.505 4.505 4.342 0.163 RESID 6 (S): H 8.457 8.457 8.263 0.194 RESID 7 (V): HA 3.740 3.740 3.830 -0.090 RESID 7 (V): H 8.591 8.591 8.508 0.083 RESID 8 (L): HA 4.140 4.140 4.319 -0.179 RESID 8 (L): H 7.751 7.751 7.887 -0.136 RESID 9 (K): HA 4.104 4.104 4.153 -0.049 RESID 9 (K): H 7.834 7.834 8.210 -0.376 RESID 10 (K): HA 3.680 3.680 4.245 -0.565 RESID 10 (K): H 8.602 8.602 7.856 0.746 RESID 11 (V): HA 3.767 3.767 4.033 -0.266 RESID 11 (V): H 7.550 7.550 7.333 0.217 RESID 12 (A): HA 4.267 4.267 4.426 -0.159 RESID 12 (A): H 7.911 7.911 7.291 0.620 RESID 13 (C): HA 4.621 4.621 4.201 0.420 RESID 13 (C): H 8.379 8.379 8.051 0.328 RESID 14 (A): HA 4.043 4.043 4.180 -0.137 RESID 14 (A): H 7.595 7.595 7.865 -0.270 RESID 15 (A): HA 4.235 4.235 4.134 0.101 RESID 15 (A): H 8.756 8.756 7.552 1.204 RESID 16 (A): HA 4.100 4.100 4.349 -0.249 RESID 16 (A): H 8.587 8.587 7.185 1.402 RESID 17 (I): HA 4.196 4.196 3.934 0.262 RESID 17 (I): H 8.505 8.505 8.700 -0.195 RESID 18 (A): HA 4.082 4.082 4.042 0.040 RESID 18 (A): H 8.304 8.304 7.667 0.637 RESID 19 (G): H 8.402 8.402 7.998 0.404 RESID 20 (A): HA 4.091 4.091 4.131 -0.040 RESID 20 (A): H 7.985 7.985 7.856 0.129 RESID 21 (V): HA 3.417 3.417 3.756 -0.339 RESID 21 (V): H 8.456 8.456 8.118 0.338 RESID 22 (A): HA 4.107 4.107 4.006 0.101 RESID 22 (A): H 7.878 7.878 7.935 -0.057 RESID 23 (A): HA 4.120 4.120 4.107 0.013 RESID 23 (A): H 8.032 8.032 7.805 0.227 RESID 24 (C): HA 4.497 4.497 4.492 0.005 RESID 24 (C): H 8.032 8.032 7.853 0.179 RESID 25 (G): H 7.977 7.977 8.582 -0.605 RESID 26 (G): H 8.098 8.098 8.734 -0.636 RESID 27 (I): HA 3.847 3.847 3.953 -0.106 RESID 27 (I): H 8.317 8.317 8.542 -0.225 RESID 28 (D): HA 4.848 4.848 4.845 0.003 RESID 28 (D): H 7.216 7.216 8.320 -1.104 RESID 29 (L): HA 4.034 4.034 4.827 -0.793 RESID 29 (L): H 8.845 8.845 8.016 0.829 RESID 30 (P): HA 4.158 4.158 4.429 -0.271 RESID 31 (C): HA 4.172 4.172 4.486 -0.314 RESID 31 (C): H 7.310 7.310 8.127 -0.817 RESID 32 (V): HA 3.208 3.208 3.931 -0.723 RESID 32 (V): H 8.591 8.591 8.439 0.152 RESID 33 (L): HA 3.707 3.707 4.076 -0.369 RESID 33 (L): H 8.447 8.447 7.664 0.783 RESID 34 (A): HA 4.101 4.101 4.357 -0.256 RESID 34 (A): H 7.540 7.540 7.660 -0.120 RESID 35 (A): HA 4.198 4.198 4.433 -0.235 RESID 35 (A): H 7.796 7.796 7.423 0.373 RESID 36 (L): HA 4.270 4.270 4.097 0.173 RESID 36 (L): H 7.850 7.850 8.702 -0.852 RESID 37 (K): HA 4.008 4.008 3.925 0.083 RESID 37 (K): H 7.336 7.336 8.414 -1.078 RESID 38 (A): HA 4.359 4.359 4.185 0.174 RESID 38 (A): H 7.863 7.863 7.345 0.518 RESID 39 (A): HA 4.625 4.625 4.590 0.035 RESID 39 (A): H 7.862 7.862 7.848 0.014 RESID 40 (E): HA 4.030 4.030 4.096 -0.066 RESID 40 (E): H 8.105 8.105 8.297 -0.192 RESID 41 (G): H 8.868 8.868 8.318 0.550 RESID 42 (C): HA 4.827 4.827 5.228 -0.401 RESID 42 (C): H 8.402 8.402 8.193 0.209 RESID 43 (A): HA 4.008 4.008 4.036 -0.028 RESID 43 (A): H 9.090 9.090 7.791 1.299 RESID 44 (S): HA 4.320 4.320 4.114 0.206 RESID 44 (S): H 8.421 8.421 8.530 -0.109 RESID 45 (C): HA 4.335 4.335 4.306 0.029 RESID 45 (C): H 7.166 7.166 7.566 -0.400 RESID 46 (F): HA 4.610 4.610 4.111 0.499 RESID 46 (F): H 8.084 8.084 7.561 0.523 RESID 47 (C): HA 4.213 4.213 3.064 1.149 RESID 47 (C): H 8.944 8.944 7.917 1.027 RESID 48 (E): HA 3.988 3.988 3.941 0.047 RESID 48 (E): H 7.982 7.982 7.905 0.077 RESID 49 (D): HA 4.627 4.627 4.551 0.076 RESID 49 (D): H 6.826 6.826 8.216 -1.390 RESID 50 (H): HA 4.636 4.636 4.266 0.370 RESID 50 (H): H 7.297 7.297 7.488 -0.191 RESID 51 (C): HA 4.509 4.509 4.309 0.200 RESID 51 (C): H 8.394 8.394 8.714 -0.320 RESID 52 (H): HA 4.671 4.671 4.776 -0.104 RESID 52 (H): H 8.321 8.321 8.209 0.112 RESID 53 (G): H 9.149 9.149 8.605 0.544 RESID 54 (V): HA 4.053 4.053 4.269 -0.216 RESID 54 (V): H 8.993 8.993 8.350 0.643 RESID 55 (C): HA 4.237 4.237 4.166 0.071 RESID 55 (C): H 7.249 7.249 8.506 -1.257 RESID 56 (K): HA 4.108 4.108 4.146 -0.038 RESID 56 (K): H 6.535 6.535 8.046 -1.511 RESID 57 (D): HA 4.153 4.153 4.479 -0.326 RESID 57 (D): H 8.435 8.435 7.851 0.584 RESID 58 (L): HA 4.239 4.239 4.169 0.070 RESID 58 (L): H 7.690 7.690 8.161 -0.471 RESID 59 (H): HA 4.392 4.392 4.326 0.066 RESID 59 (H): H 7.947 7.947 8.045 -0.098 RESID 60 (L): HA 4.348 4.348 4.620 -0.272 RESID 60 (L): H 7.780 7.780 8.254 -0.474 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.677 RESID 4 (K): ----- -0.058 ----- ----- ----- -0.031 RESID 5 (C): ----- -0.168 ----- ----- ----- 1.108 RESID 6 (S): ----- 0.163 ----- ----- ----- 0.194 RESID 7 (V): ----- -0.090 ----- ----- ----- 0.083 RESID 8 (L): ----- -0.179 ----- ----- ----- -0.136 RESID 9 (K): ----- -0.049 ----- ----- ----- -0.376 RESID 10 (K): ----- -0.565 ----- ----- ----- 0.746 RESID 11 (V): ----- -0.266 ----- ----- ----- 0.217 RESID 12 (A): ----- -0.159 ----- ----- ----- 0.620 RESID 13 (C): ----- 0.420 ----- ----- ----- 0.328 RESID 14 (A): ----- -0.137 ----- ----- ----- -0.270 RESID 15 (A): ----- 0.101 ----- ----- ----- 1.204 RESID 16 (A): ----- -0.249 ----- ----- ----- 1.402 RESID 17 (I): ----- 0.262 ----- ----- ----- -0.195 RESID 18 (A): ----- 0.040 ----- ----- ----- 0.637 RESID 19 (G): ----- ----- ----- ----- ----- 0.404 RESID 20 (A): ----- -0.040 ----- ----- ----- 0.129 RESID 21 (V): ----- -0.339 ----- ----- ----- 0.338 RESID 22 (A): ----- 0.101 ----- ----- ----- -0.057 RESID 23 (A): ----- 0.013 ----- ----- ----- 0.227 RESID 24 (C): ----- 0.005 ----- ----- ----- 0.179 RESID 25 (G): ----- ----- ----- ----- ----- -0.605 RESID 26 (G): ----- ----- ----- ----- ----- -0.636 RESID 27 (I): ----- -0.106 ----- ----- ----- -0.225 RESID 28 (D): ----- 0.003 ----- ----- ----- -1.104 RESID 29 (L): ----- -0.793 ----- ----- ----- 0.829 RESID 30 (P): ----- -0.271 ----- ----- ----- ----- RESID 31 (C): ----- -0.314 ----- ----- ----- -0.817 RESID 32 (V): ----- -0.723 ----- ----- ----- 0.152 RESID 33 (L): ----- -0.369 ----- ----- ----- 0.783 RESID 34 (A): ----- -0.256 ----- ----- ----- -0.120 RESID 35 (A): ----- -0.235 ----- ----- ----- 0.373 RESID 36 (L): ----- 0.173 ----- ----- ----- -0.852 RESID 37 (K): ----- 0.083 ----- ----- ----- -1.078 RESID 38 (A): ----- 0.174 ----- ----- ----- 0.518 RESID 39 (A): ----- 0.035 ----- ----- ----- 0.014 RESID 40 (E): ----- -0.066 ----- ----- ----- -0.192 RESID 41 (G): ----- ----- ----- ----- ----- 0.550 RESID 42 (C): ----- -0.401 ----- ----- ----- 0.209 RESID 43 (A): ----- -0.028 ----- ----- ----- 1.299 RESID 44 (S): ----- 0.206 ----- ----- ----- -0.109 RESID 45 (C): ----- 0.029 ----- ----- ----- -0.400 RESID 46 (F): ----- 0.499 ----- ----- ----- 0.523 RESID 47 (C): ----- 1.149 ----- ----- ----- 1.027 RESID 48 (E): ----- 0.047 ----- ----- ----- 0.077 RESID 49 (D): ----- 0.076 ----- ----- ----- -1.390 RESID 50 (H): ----- 0.370 ----- ----- ----- -0.191 RESID 51 (C): ----- 0.200 ----- ----- ----- -0.320 RESID 52 (H): ----- -0.104 ----- ----- ----- 0.112 RESID 53 (G): ----- ----- ----- ----- ----- 0.544 RESID 54 (V): ----- -0.216 ----- ----- ----- 0.643 RESID 55 (C): ----- 0.071 ----- ----- ----- -1.257 RESID 56 (K): ----- -0.038 ----- ----- ----- -1.511 RESID 57 (D): ----- -0.326 ----- ----- ----- 0.584 RESID 58 (L): ----- 0.070 ----- ----- ----- -0.471 RESID 59 (H): ----- 0.066 ----- ----- ----- -0.098 RESID 60 (L): ----- -0.272 ----- ----- ----- -0.474 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.304 ppm Count: 64 Average Difference: 0.005 +/- 0.306 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: 0.654 ppm Count: 58 Average Difference: -0.071 +/- 0.655 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (M): HA 4.779 4.779 4.374 0.405 RESID 2 (M): H 8.721 8.721 8.536 0.185 RESID 3 (G): H 8.466 8.466 7.730 0.736 RESID 4 (K): HA 4.319 4.319 4.197 0.122 RESID 4 (K): H 8.312 8.312 8.124 0.188 RESID 5 (C): HA 4.582 4.582 4.669 -0.087 RESID 5 (C): H 8.745 8.745 7.942 0.803 RESID 6 (S): HA 4.505 4.505 4.376 0.129 RESID 6 (S): H 8.457 8.457 7.731 0.726 RESID 7 (V): HA 3.740 3.740 3.833 -0.093 RESID 7 (V): H 8.591 8.591 8.568 0.023 RESID 8 (L): HA 4.140 4.140 4.460 -0.320 RESID 8 (L): H 7.751 7.751 7.805 -0.054 RESID 9 (K): HA 4.104 4.104 4.180 -0.076 RESID 9 (K): H 7.834 7.834 8.211 -0.377 RESID 10 (K): HA 3.680 3.680 4.159 -0.479 RESID 10 (K): H 8.602 8.602 7.873 0.729 RESID 11 (V): HA 3.767 3.767 3.948 -0.181 RESID 11 (V): H 7.550 7.550 7.273 0.277 RESID 12 (A): HA 4.267 4.267 4.443 -0.176 RESID 12 (A): H 7.911 7.911 7.495 0.416 RESID 13 (C): HA 4.621 4.621 4.263 0.358 RESID 13 (C): H 8.379 8.379 8.305 0.074 RESID 14 (A): HA 4.043 4.043 4.188 -0.145 RESID 14 (A): H 7.595 7.595 7.913 -0.318 RESID 15 (A): HA 4.235 4.235 4.269 -0.034 RESID 15 (A): H 8.756 8.756 8.017 0.739 RESID 16 (A): HA 4.100 4.100 4.318 -0.218 RESID 16 (A): H 8.587 8.587 7.598 0.989 RESID 17 (I): HA 4.196 4.196 3.947 0.249 RESID 17 (I): H 8.505 8.505 8.666 -0.161 RESID 18 (A): HA 4.082 4.082 4.140 -0.058 RESID 18 (A): H 8.304 8.304 7.579 0.725 RESID 19 (G): H 8.402 8.402 8.179 0.223 RESID 20 (A): HA 4.091 4.091 4.282 -0.191 RESID 20 (A): H 7.985 7.985 7.366 0.619 RESID 21 (V): HA 3.417 3.417 3.775 -0.358 RESID 21 (V): H 8.456 8.456 8.567 -0.111 RESID 22 (A): HA 4.107 4.107 4.058 0.049 RESID 22 (A): H 7.878 7.878 7.699 0.179 RESID 23 (A): HA 4.120 4.120 4.133 -0.013 RESID 23 (A): H 8.032 8.032 7.771 0.261 RESID 24 (C): HA 4.497 4.497 4.497 0.000 RESID 24 (C): H 8.032 8.032 7.624 0.408 RESID 25 (G): H 7.977 7.977 8.626 -0.649 RESID 26 (G): H 8.098 8.098 7.672 0.426 RESID 27 (I): HA 3.847 3.847 4.164 -0.317 RESID 27 (I): H 8.317 8.317 8.333 -0.016 RESID 28 (D): HA 4.848 4.848 4.906 -0.058 RESID 28 (D): H 7.216 7.216 8.054 -0.838 RESID 29 (L): HA 4.034 4.034 4.935 -0.901 RESID 29 (L): H 8.845 8.845 8.235 0.610 RESID 30 (P): HA 4.158 4.158 4.403 -0.245 RESID 31 (C): HA 4.172 4.172 4.466 -0.294 RESID 31 (C): H 7.310 7.310 7.873 -0.563 RESID 32 (V): HA 3.208 3.208 3.776 -0.568 RESID 32 (V): H 8.591 8.591 8.509 0.082 RESID 33 (L): HA 3.707 3.707 4.170 -0.463 RESID 33 (L): H 8.447 8.447 7.287 1.160 RESID 34 (A): HA 4.101 4.101 4.339 -0.238 RESID 34 (A): H 7.540 7.540 7.445 0.095 RESID 35 (A): HA 4.198 4.198 4.478 -0.280 RESID 35 (A): H 7.796 7.796 7.540 0.256 RESID 36 (L): HA 4.270 4.270 4.083 0.187 RESID 36 (L): H 7.850 7.850 8.600 -0.750 RESID 37 (K): HA 4.008 4.008 3.924 0.084 RESID 37 (K): H 7.336 7.336 8.414 -1.078 RESID 38 (A): HA 4.359 4.359 4.227 0.132 RESID 38 (A): H 7.863 7.863 7.407 0.456 RESID 39 (A): HA 4.625 4.625 4.305 0.320 RESID 39 (A): H 7.862 7.862 7.981 -0.119 RESID 40 (E): HA 4.030 4.030 3.964 0.066 RESID 40 (E): H 8.105 8.105 8.224 -0.119 RESID 41 (G): H 8.868 8.868 8.442 0.426 RESID 42 (C): HA 4.827 4.827 4.680 0.147 RESID 42 (C): H 8.402 8.402 8.646 -0.244 RESID 43 (A): HA 4.008 4.008 4.095 -0.087 RESID 43 (A): H 9.090 9.090 8.113 0.977 RESID 44 (S): HA 4.320 4.320 4.108 0.212 RESID 44 (S): H 8.421 8.421 8.388 0.033 RESID 45 (C): HA 4.335 4.335 4.532 -0.197 RESID 45 (C): H 7.166 7.166 7.548 -0.382 RESID 46 (F): HA 4.610 4.610 4.184 0.426 RESID 46 (F): H 8.084 8.084 7.618 0.466 RESID 47 (C): HA 4.213 4.213 3.271 0.942 RESID 47 (C): H 8.944 8.944 8.347 0.597 RESID 48 (E): HA 3.988 3.988 3.894 0.094 RESID 48 (E): H 7.982 7.982 7.275 0.707 RESID 49 (D): HA 4.627 4.627 4.471 0.156 RESID 49 (D): H 6.826 6.826 7.565 -0.739 RESID 50 (H): HA 4.636 4.636 4.809 -0.173 RESID 50 (H): H 7.297 7.297 7.253 0.044 RESID 51 (C): HA 4.509 4.509 4.728 -0.219 RESID 51 (C): H 8.394 8.394 8.778 -0.384 RESID 52 (H): HA 4.671 4.671 4.605 0.066 RESID 52 (H): H 8.321 8.321 7.840 0.481 RESID 53 (G): H 9.149 9.149 8.790 0.359 RESID 54 (V): HA 4.053 4.053 4.097 -0.044 RESID 54 (V): H 8.993 8.993 8.221 0.772 RESID 55 (C): HA 4.237 4.237 4.215 0.022 RESID 55 (C): H 7.249 7.249 8.306 -1.057 RESID 56 (K): HA 4.108 4.108 4.181 -0.073 RESID 56 (K): H 6.535 6.535 7.545 -1.010 RESID 57 (D): HA 4.153 4.153 4.594 -0.441 RESID 57 (D): H 8.435 8.435 7.895 0.540 RESID 58 (L): HA 4.239 4.239 4.224 0.015 RESID 58 (L): H 7.690 7.690 7.809 -0.119 RESID 59 (H): HA 4.392 4.392 4.255 0.137 RESID 59 (H): H 7.947 7.947 7.571 0.376 RESID 60 (L): HA 4.348 4.348 4.742 -0.394 RESID 60 (L): H 7.780 7.780 7.944 -0.164 N HA C CA CB H RESID 3 (G): ----- ----- ----- ----- ----- 0.736 RESID 4 (K): ----- 0.122 ----- ----- ----- 0.188 RESID 5 (C): ----- -0.087 ----- ----- ----- 0.803 RESID 6 (S): ----- 0.129 ----- ----- ----- 0.726 RESID 7 (V): ----- -0.093 ----- ----- ----- 0.023 RESID 8 (L): ----- -0.320 ----- ----- ----- -0.054 RESID 9 (K): ----- -0.076 ----- ----- ----- -0.377 RESID 10 (K): ----- -0.479 ----- ----- ----- 0.729 RESID 11 (V): ----- -0.181 ----- ----- ----- 0.277 RESID 12 (A): ----- -0.176 ----- ----- ----- 0.416 RESID 13 (C): ----- 0.358 ----- ----- ----- 0.074 RESID 14 (A): ----- -0.145 ----- ----- ----- -0.318 RESID 15 (A): ----- -0.034 ----- ----- ----- 0.739 RESID 16 (A): ----- -0.218 ----- ----- ----- 0.989 RESID 17 (I): ----- 0.249 ----- ----- ----- -0.161 RESID 18 (A): ----- -0.058 ----- ----- ----- 0.725 RESID 19 (G): ----- ----- ----- ----- ----- 0.223 RESID 20 (A): ----- -0.191 ----- ----- ----- 0.619 RESID 21 (V): ----- -0.358 ----- ----- ----- -0.111 RESID 22 (A): ----- 0.049 ----- ----- ----- 0.179 RESID 23 (A): ----- -0.013 ----- ----- ----- 0.261 RESID 24 (C): ----- 0.000 ----- ----- ----- 0.408 RESID 25 (G): ----- ----- ----- ----- ----- -0.649 RESID 26 (G): ----- ----- ----- ----- ----- 0.426 RESID 27 (I): ----- -0.317 ----- ----- ----- -0.016 RESID 28 (D): ----- -0.058 ----- ----- ----- -0.838 RESID 29 (L): ----- -0.901 ----- ----- ----- 0.610 RESID 30 (P): ----- -0.245 ----- ----- ----- ----- RESID 31 (C): ----- -0.294 ----- ----- ----- -0.563 RESID 32 (V): ----- -0.568 ----- ----- ----- 0.082 RESID 33 (L): ----- -0.463 ----- ----- ----- 1.160 RESID 34 (A): ----- -0.238 ----- ----- ----- 0.095 RESID 35 (A): ----- -0.280 ----- ----- ----- 0.256 RESID 36 (L): ----- 0.187 ----- ----- ----- -0.750 RESID 37 (K): ----- 0.084 ----- ----- ----- -1.078 RESID 38 (A): ----- 0.132 ----- ----- ----- 0.456 RESID 39 (A): ----- 0.320 ----- ----- ----- -0.119 RESID 40 (E): ----- 0.066 ----- ----- ----- -0.119 RESID 41 (G): ----- ----- ----- ----- ----- 0.426 RESID 42 (C): ----- 0.147 ----- ----- ----- -0.244 RESID 43 (A): ----- -0.087 ----- ----- ----- 0.977 RESID 44 (S): ----- 0.212 ----- ----- ----- 0.033 RESID 45 (C): ----- -0.197 ----- ----- ----- -0.382 RESID 46 (F): ----- 0.426 ----- ----- ----- 0.466 RESID 47 (C): ----- 0.942 ----- ----- ----- 0.597 RESID 48 (E): ----- 0.094 ----- ----- ----- 0.707 RESID 49 (D): ----- 0.156 ----- ----- ----- -0.739 RESID 50 (H): ----- -0.173 ----- ----- ----- 0.044 RESID 51 (C): ----- -0.219 ----- ----- ----- -0.384 RESID 52 (H): ----- 0.066 ----- ----- ----- 0.481 RESID 53 (G): ----- ----- ----- ----- ----- 0.359 RESID 54 (V): ----- -0.044 ----- ----- ----- 0.772 RESID 55 (C): ----- 0.022 ----- ----- ----- -1.057 RESID 56 (K): ----- -0.073 ----- ----- ----- -1.010 RESID 57 (D): ----- -0.441 ----- ----- ----- 0.540 RESID 58 (L): ----- 0.015 ----- ----- ----- -0.119 RESID 59 (H): ----- 0.137 ----- ----- ----- 0.376 RESID 60 (L): ----- -0.394 ----- ----- ----- -0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 64 Average Difference: -0.000 +/- 0.314 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 58 Average Difference: -0.136 +/- 0.539 ppm