For BMRB entry 18769: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.673 -0.062 RESID 2 (S): CA 58.466 58.466 57.827 0.639 RESID 2 (S): CB 65.003 65.003 64.939 0.064 RESID 2 (S): H 8.606 8.606 8.189 0.417 RESID 3 (A): HA 4.354 4.354 4.330 0.024 RESID 3 (A): CA 54.477 54.477 54.417 0.060 RESID 3 (A): CB 19.356 19.356 18.719 0.637 RESID 3 (A): H 8.654 8.654 8.477 0.177 RESID 4 (L): HA 4.270 4.270 4.640 -0.370 RESID 4 (L): CA 57.815 57.815 56.200 1.615 RESID 4 (L): CB 43.003 43.003 41.738 1.265 RESID 4 (L): H 7.954 7.954 8.053 -0.099 RESID 5 (V): HA 3.879 3.879 4.102 -0.223 RESID 5 (V): CA 65.477 65.477 65.239 0.238 RESID 5 (V): CB 33.015 33.015 32.998 0.017 RESID 5 (V): H 7.494 7.494 7.601 -0.107 RESID 6 (N): HA 4.634 4.634 4.525 0.109 RESID 6 (N): CA 56.086 56.086 56.397 -0.311 RESID 6 (N): CB 39.008 39.008 38.211 0.797 RESID 6 (N): H 7.994 7.994 7.984 0.011 RESID 7 (S): HA 4.429 4.429 4.419 0.010 RESID 7 (S): CA 62.214 62.214 62.264 -0.050 RESID 7 (S): CB 64.026 64.026 63.027 0.999 RESID 7 (S): H 8.222 8.222 8.232 -0.010 RESID 8 (Y): HA 4.430 4.430 4.457 -0.027 RESID 8 (Y): CA 61.958 61.958 60.487 1.471 RESID 8 (Y): CB 38.940 38.940 38.218 0.722 RESID 8 (Y): H 8.191 8.191 8.407 -0.216 RESID 9 (L): HA 4.058 4.058 3.648 0.410 RESID 9 (L): CA 58.791 58.791 58.130 0.661 RESID 9 (L): CB 42.528 42.528 40.898 1.630 RESID 9 (L): H 8.306 8.306 8.370 -0.064 RESID 10 (W): HA 4.610 4.610 4.400 0.210 RESID 10 (W): CA 61.451 61.451 61.274 0.177 RESID 10 (W): CB 30.043 30.043 29.395 0.648 RESID 10 (W): H 8.281 8.281 8.783 -0.502 RESID 11 (Q): HA 3.999 3.999 2.995 1.004 RESID 11 (Q): CA 60.083 60.083 59.117 0.966 RESID 11 (Q): CB 29.430 29.430 28.297 1.133 RESID 11 (Q): H 8.275 8.275 8.686 -0.411 RESID 12 (R): HA 4.072 4.072 4.011 0.061 RESID 12 (R): CA 59.855 59.855 59.180 0.675 RESID 12 (R): CB 30.288 30.288 29.959 0.329 RESID 12 (R): H 8.158 8.158 7.825 0.333 RESID 13 (W): HA 4.413 4.413 4.376 0.037 RESID 13 (W): CA 62.193 62.193 60.212 1.982 RESID 13 (W): CB 29.421 29.421 28.985 0.436 RESID 13 (W): H 8.425 8.425 7.664 0.761 RESID 14 (E): HA 3.698 3.698 2.709 0.989 RESID 14 (E): CA 59.978 59.978 58.911 1.067 RESID 14 (E): CB 28.680 28.680 28.765 -0.085 RESID 14 (E): H 8.774 8.774 7.265 1.509 RESID 15 (N): HA 4.495 4.495 4.452 0.043 RESID 15 (N): CA 57.566 57.566 56.800 0.766 RESID 15 (N): CB 40.028 40.028 38.574 1.454 RESID 15 (N): H 8.059 8.059 8.242 -0.183 RESID 16 (W): HA 4.238 4.238 4.270 -0.032 RESID 16 (W): CA 62.245 62.245 60.892 1.353 RESID 16 (W): CB 29.191 29.191 29.348 -0.157 RESID 16 (W): H 8.071 8.071 8.120 -0.049 RESID 17 (F): HA 3.446 3.446 3.039 0.407 RESID 17 (F): CA 62.026 62.026 60.928 1.098 RESID 17 (F): CB 39.605 39.605 37.959 1.646 RESID 17 (F): H 8.768 8.768 7.837 0.931 RESID 18 (W): HA 4.223 4.223 3.617 0.606 RESID 18 (W): CA 60.815 60.815 59.967 0.848 RESID 18 (W): CB 29.900 29.900 28.829 1.071 RESID 18 (W): H 8.456 8.456 8.377 0.079 RESID 19 (N): HA 4.331 4.331 4.297 0.034 RESID 19 (N): CA 57.260 57.260 57.122 0.138 RESID 19 (N): CB 40.029 40.029 38.525 1.504 RESID 19 (N): H 7.768 7.768 8.247 -0.479 RESID 20 (V): HA 3.728 3.728 3.945 -0.217 RESID 20 (V): CA 65.593 65.593 65.162 0.432 RESID 20 (V): CB 32.363 32.363 31.588 0.775 RESID 20 (V): H 7.983 7.983 7.413 0.570 RESID 21 (T): HA 3.886 3.886 3.952 -0.066 RESID 21 (T): CA 65.003 65.003 65.445 -0.442 RESID 21 (T): CB 69.837 69.837 68.661 1.176 RESID 21 (T): H 7.523 7.523 7.443 0.080 RESID 22 (L): HA 4.311 4.311 4.216 0.095 RESID 22 (L): CA 56.094 56.094 55.965 0.129 RESID 22 (L): CB 42.641 42.641 42.604 0.037 RESID 22 (L): H 7.598 7.598 8.127 -0.529 RESID 23 (R): HA 4.370 4.370 4.078 0.292 RESID 23 (R): CA 56.977 56.977 55.960 1.017 RESID 23 (R): CB 30.139 30.139 28.341 1.798 RESID 23 (R): H 7.480 7.480 7.643 -0.163 RESID 24 (P): HA 4.391 4.391 4.582 -0.191 RESID 24 (P): CA 65.036 65.036 62.729 2.307 RESID 24 (P): CB 32.233 32.233 30.703 1.530 RESID 25 (E): HA 4.352 4.352 4.471 -0.119 RESID 25 (E): CA 57.150 57.150 55.498 1.652 RESID 25 (E): CB 29.234 29.234 31.119 -1.885 RESID 25 (E): H 8.002 8.002 8.151 -0.149 N HA C CA CB H RESID 3 (A): ----- 0.024 ----- 0.060 0.637 0.177 RESID 4 (L): ----- -0.370 ----- 1.615 1.265 -0.099 RESID 5 (V): ----- -0.223 ----- 0.238 0.017 -0.107 RESID 6 (N): ----- 0.109 ----- -0.311 0.797 0.011 RESID 7 (S): ----- 0.010 ----- -0.050 0.999 -0.010 RESID 8 (Y): ----- -0.027 ----- 1.471 0.722 -0.216 RESID 9 (L): ----- 0.410 ----- 0.661 1.630 -0.064 RESID 10 (W): ----- 0.210 ----- 0.177 0.648 -0.502 RESID 11 (Q): ----- 1.004 ----- 0.966 1.133 -0.411 RESID 12 (R): ----- 0.061 ----- 0.675 0.329 0.333 RESID 13 (W): ----- 0.037 ----- 1.982 0.436 0.761 RESID 14 (E): ----- 0.989 ----- 1.067 -0.085 1.509 RESID 15 (N): ----- 0.043 ----- 0.766 1.454 -0.183 RESID 16 (W): ----- -0.032 ----- 1.353 -0.157 -0.049 RESID 17 (F): ----- 0.407 ----- 1.098 1.646 0.931 RESID 18 (W): ----- 0.606 ----- 0.848 1.071 0.079 RESID 19 (N): ----- 0.034 ----- 0.138 1.504 -0.479 RESID 20 (V): ----- -0.217 ----- 0.432 0.775 0.570 RESID 21 (T): ----- -0.066 ----- -0.442 1.176 0.080 RESID 22 (L): ----- 0.095 ----- 0.129 0.037 -0.529 RESID 23 (R): ----- 0.292 ----- 1.017 1.798 -0.163 RESID 24 (P): ----- -0.191 ----- 2.307 1.530 ----- RESID 25 (E): ----- -0.119 ----- 1.652 -1.885 -0.149 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.362 ppm Count: 24 Average Difference: -0.126 +/- 0.346 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: 1.043 ppm Count: 24 Average Difference: -0.770 +/- 0.718 ppm DATA CS_STAT_INFO CB RMS: 1.084 ppm Count: 24 Average Difference: -0.731 +/- 0.818 ppm DATA CS_STAT_INFO HN RMS: 0.487 ppm Count: 23 Average Difference: -0.083 +/- 0.491 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.219 0.392 RESID 2 (S): CA 58.466 58.466 58.911 -0.445 RESID 2 (S): CB 65.003 65.003 63.508 1.495 RESID 2 (S): H 8.606 8.606 8.352 0.254 RESID 3 (A): HA 4.354 4.354 4.446 -0.092 RESID 3 (A): CA 54.477 54.477 53.163 1.314 RESID 3 (A): CB 19.356 19.356 19.054 0.302 RESID 3 (A): H 8.654 8.654 8.339 0.315 RESID 4 (L): HA 4.270 4.270 4.376 -0.106 RESID 4 (L): CA 57.815 57.815 55.548 2.267 RESID 4 (L): CB 43.003 43.003 41.930 1.073 RESID 4 (L): H 7.954 7.954 8.038 -0.084 RESID 5 (V): HA 3.879 3.879 4.205 -0.326 RESID 5 (V): CA 65.477 65.477 63.968 1.509 RESID 5 (V): CB 33.015 33.015 32.946 0.069 RESID 5 (V): H 7.494 7.494 7.654 -0.160 RESID 6 (N): HA 4.634 4.634 4.545 0.089 RESID 6 (N): CA 56.086 56.086 56.884 -0.798 RESID 6 (N): CB 39.008 39.008 38.589 0.419 RESID 6 (N): H 7.994 7.994 8.311 -0.317 RESID 7 (S): HA 4.429 4.429 4.347 0.082 RESID 7 (S): CA 62.214 62.214 62.302 -0.088 RESID 7 (S): CB 64.026 64.026 63.221 0.805 RESID 7 (S): H 8.222 8.222 8.040 0.182 RESID 8 (Y): HA 4.430 4.430 4.479 -0.049 RESID 8 (Y): CA 61.958 61.958 60.064 1.894 RESID 8 (Y): CB 38.940 38.940 38.235 0.705 RESID 8 (Y): H 8.191 8.191 8.189 0.002 RESID 9 (L): HA 4.058 4.058 3.277 0.781 RESID 9 (L): CA 58.791 58.791 57.558 1.233 RESID 9 (L): CB 42.528 42.528 41.838 0.690 RESID 9 (L): H 8.306 8.306 7.739 0.567 RESID 10 (W): HA 4.610 4.610 4.349 0.261 RESID 10 (W): CA 61.451 61.451 60.799 0.652 RESID 10 (W): CB 30.043 30.043 29.566 0.477 RESID 10 (W): H 8.281 8.281 8.718 -0.437 RESID 11 (Q): HA 3.999 3.999 3.263 0.736 RESID 11 (Q): CA 60.083 60.083 59.206 0.877 RESID 11 (Q): CB 29.430 29.430 28.146 1.284 RESID 11 (Q): H 8.275 8.275 7.999 0.276 RESID 12 (R): HA 4.072 4.072 4.025 0.047 RESID 12 (R): CA 59.855 59.855 58.753 1.102 RESID 12 (R): CB 30.288 30.288 29.957 0.331 RESID 12 (R): H 8.158 8.158 7.640 0.518 RESID 13 (W): HA 4.413 4.413 4.508 -0.095 RESID 13 (W): CA 62.193 62.193 58.134 4.059 RESID 13 (W): CB 29.421 29.421 31.032 -1.611 RESID 13 (W): H 8.425 8.425 7.486 0.939 RESID 14 (E): HA 3.698 3.698 3.686 0.012 RESID 14 (E): CA 59.978 59.978 59.365 0.613 RESID 14 (E): CB 28.680 28.680 29.390 -0.710 RESID 14 (E): H 8.774 8.774 7.686 1.088 RESID 15 (N): HA 4.495 4.495 4.588 -0.093 RESID 15 (N): CA 57.566 57.566 56.903 0.663 RESID 15 (N): CB 40.028 40.028 38.559 1.469 RESID 15 (N): H 8.059 8.059 8.319 -0.260 RESID 16 (W): HA 4.238 4.238 4.354 -0.116 RESID 16 (W): CA 62.245 62.245 60.925 1.319 RESID 16 (W): CB 29.191 29.191 29.395 -0.204 RESID 16 (W): H 8.071 8.071 7.719 0.352 RESID 17 (F): HA 3.446 3.446 3.079 0.367 RESID 17 (F): CA 62.026 62.026 61.441 0.585 RESID 17 (F): CB 39.605 39.605 38.633 0.972 RESID 17 (F): H 8.768 8.768 7.773 0.995 RESID 18 (W): HA 4.223 4.223 4.062 0.161 RESID 18 (W): CA 60.815 60.815 59.442 1.373 RESID 18 (W): CB 29.900 29.900 29.229 0.671 RESID 18 (W): H 8.456 8.456 8.657 -0.201 RESID 19 (N): HA 4.331 4.331 4.500 -0.169 RESID 19 (N): CA 57.260 57.260 56.554 0.706 RESID 19 (N): CB 40.029 40.029 38.892 1.137 RESID 19 (N): H 7.768 7.768 7.963 -0.195 RESID 20 (V): HA 3.728 3.728 4.071 -0.343 RESID 20 (V): CA 65.593 65.593 64.404 1.188 RESID 20 (V): CB 32.363 32.363 31.261 1.102 RESID 20 (V): H 7.983 7.983 7.936 0.047 RESID 21 (T): HA 3.886 3.886 4.158 -0.272 RESID 21 (T): CA 65.003 65.003 64.541 0.462 RESID 21 (T): CB 69.837 69.837 69.877 -0.040 RESID 21 (T): H 7.523 7.523 7.434 0.089 RESID 22 (L): HA 4.311 4.311 4.357 -0.046 RESID 22 (L): CA 56.094 56.094 55.900 0.194 RESID 22 (L): CB 42.641 42.641 43.381 -0.740 RESID 22 (L): H 7.598 7.598 8.138 -0.540 RESID 23 (R): HA 4.370 4.370 4.605 -0.235 RESID 23 (R): CA 56.977 56.977 53.428 3.549 RESID 23 (R): CB 30.139 30.139 29.437 0.702 RESID 23 (R): H 7.480 7.480 7.500 -0.020 RESID 24 (P): HA 4.391 4.391 4.331 0.060 RESID 24 (P): CA 65.036 65.036 63.169 1.867 RESID 24 (P): CB 32.233 32.233 31.412 0.821 RESID 25 (E): HA 4.352 4.352 3.984 0.368 RESID 25 (E): CA 57.150 57.150 57.235 -0.085 RESID 25 (E): CB 29.234 29.234 30.005 -0.771 RESID 25 (E): H 8.002 8.002 8.513 -0.511 N HA C CA CB H RESID 3 (A): ----- -0.092 ----- 1.314 0.302 0.315 RESID 4 (L): ----- -0.106 ----- 2.267 1.073 -0.084 RESID 5 (V): ----- -0.326 ----- 1.509 0.069 -0.160 RESID 6 (N): ----- 0.089 ----- -0.798 0.419 -0.317 RESID 7 (S): ----- 0.082 ----- -0.088 0.805 0.182 RESID 8 (Y): ----- -0.049 ----- 1.894 0.705 0.002 RESID 9 (L): ----- 0.781 ----- 1.233 0.690 0.567 RESID 10 (W): ----- 0.261 ----- 0.652 0.477 -0.437 RESID 11 (Q): ----- 0.736 ----- 0.877 1.284 0.276 RESID 12 (R): ----- 0.047 ----- 1.102 0.331 0.518 RESID 13 (W): ----- -0.095 ----- 4.059 -1.611 0.939 RESID 14 (E): ----- 0.012 ----- 0.613 -0.710 1.088 RESID 15 (N): ----- -0.093 ----- 0.663 1.469 -0.260 RESID 16 (W): ----- -0.116 ----- 1.319 -0.204 0.352 RESID 17 (F): ----- 0.367 ----- 0.585 0.972 0.995 RESID 18 (W): ----- 0.161 ----- 1.373 0.671 -0.201 RESID 19 (N): ----- -0.169 ----- 0.706 1.137 -0.195 RESID 20 (V): ----- -0.343 ----- 1.188 1.102 0.047 RESID 21 (T): ----- -0.272 ----- 0.462 -0.040 0.089 RESID 22 (L): ----- -0.046 ----- 0.194 -0.740 -0.540 RESID 23 (R): ----- -0.235 ----- 3.549 0.702 -0.020 RESID 24 (P): ----- 0.060 ----- 1.867 0.821 ----- RESID 25 (E): ----- 0.368 ----- -0.085 -0.771 -0.511 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 24 Average Difference: -0.059 +/- 0.298 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: 1.541 ppm Count: 24 Average Difference: -1.084 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 0.885 ppm Count: 24 Average Difference: -0.435 +/- 0.786 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 23 Average Difference: -0.126 +/- 0.463 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.546 0.065 RESID 2 (S): CA 58.466 58.466 59.578 -1.112 RESID 2 (S): CB 65.003 65.003 63.871 1.132 RESID 2 (S): H 8.606 8.606 8.743 -0.137 RESID 3 (A): HA 4.354 4.354 4.146 0.208 RESID 3 (A): CA 54.477 54.477 53.536 0.941 RESID 3 (A): CB 19.356 19.356 17.952 1.404 RESID 3 (A): H 8.654 8.654 8.043 0.611 RESID 4 (L): HA 4.270 4.270 4.618 -0.348 RESID 4 (L): CA 57.815 57.815 54.909 2.906 RESID 4 (L): CB 43.003 43.003 43.173 -0.170 RESID 4 (L): H 7.954 7.954 7.633 0.321 RESID 5 (V): HA 3.879 3.879 4.089 -0.210 RESID 5 (V): CA 65.477 65.477 65.467 0.010 RESID 5 (V): CB 33.015 33.015 31.665 1.350 RESID 5 (V): H 7.494 7.494 8.126 -0.632 RESID 6 (N): HA 4.634 4.634 4.639 -0.005 RESID 6 (N): CA 56.086 56.086 56.400 -0.314 RESID 6 (N): CB 39.008 39.008 38.426 0.582 RESID 6 (N): H 7.994 7.994 8.686 -0.692 RESID 7 (S): HA 4.429 4.429 4.420 0.009 RESID 7 (S): CA 62.214 62.214 61.852 0.362 RESID 7 (S): CB 64.026 64.026 62.756 1.270 RESID 7 (S): H 8.222 8.222 8.622 -0.400 RESID 8 (Y): HA 4.430 4.430 4.342 0.088 RESID 8 (Y): CA 61.958 61.958 60.796 1.162 RESID 8 (Y): CB 38.940 38.940 38.621 0.319 RESID 8 (Y): H 8.191 8.191 7.665 0.526 RESID 9 (L): HA 4.058 4.058 3.664 0.394 RESID 9 (L): CA 58.791 58.791 57.961 0.831 RESID 9 (L): CB 42.528 42.528 40.899 1.629 RESID 9 (L): H 8.306 8.306 8.079 0.227 RESID 10 (W): HA 4.610 4.610 4.272 0.338 RESID 10 (W): CA 61.451 61.451 61.387 0.064 RESID 10 (W): CB 30.043 30.043 29.322 0.721 RESID 10 (W): H 8.281 8.281 8.918 -0.637 RESID 11 (Q): HA 3.999 3.999 3.134 0.865 RESID 11 (Q): CA 60.083 60.083 59.437 0.646 RESID 11 (Q): CB 29.430 29.430 28.260 1.170 RESID 11 (Q): H 8.275 8.275 8.493 -0.218 RESID 12 (R): HA 4.072 4.072 4.012 0.060 RESID 12 (R): CA 59.855 59.855 59.788 0.067 RESID 12 (R): CB 30.288 30.288 29.751 0.537 RESID 12 (R): H 8.158 8.158 7.619 0.539 RESID 13 (W): HA 4.413 4.413 4.262 0.151 RESID 13 (W): CA 62.193 62.193 59.488 2.705 RESID 13 (W): CB 29.421 29.421 29.456 -0.035 RESID 13 (W): H 8.425 8.425 7.303 1.122 RESID 14 (E): HA 3.698 3.698 3.928 -0.230 RESID 14 (E): CA 59.978 59.978 59.586 0.392 RESID 14 (E): CB 28.680 28.680 29.240 -0.560 RESID 14 (E): H 8.774 8.774 7.714 1.060 RESID 15 (N): HA 4.495 4.495 4.513 -0.018 RESID 15 (N): CA 57.566 57.566 56.575 0.991 RESID 15 (N): CB 40.028 40.028 38.752 1.276 RESID 15 (N): H 8.059 8.059 8.561 -0.502 RESID 16 (W): HA 4.238 4.238 4.382 -0.144 RESID 16 (W): CA 62.245 62.245 60.922 1.323 RESID 16 (W): CB 29.191 29.191 29.522 -0.331 RESID 16 (W): H 8.071 8.071 8.026 0.045 RESID 17 (F): HA 3.446 3.446 3.203 0.243 RESID 17 (F): CA 62.026 62.026 61.098 0.928 RESID 17 (F): CB 39.605 39.605 38.417 1.188 RESID 17 (F): H 8.768 8.768 7.988 0.780 RESID 18 (W): HA 4.223 4.223 3.713 0.510 RESID 18 (W): CA 60.815 60.815 59.530 1.285 RESID 18 (W): CB 29.900 29.900 29.168 0.732 RESID 18 (W): H 8.456 8.456 8.644 -0.188 RESID 19 (N): HA 4.331 4.331 4.425 -0.094 RESID 19 (N): CA 57.260 57.260 56.469 0.791 RESID 19 (N): CB 40.029 40.029 38.643 1.386 RESID 19 (N): H 7.768 7.768 8.054 -0.286 RESID 20 (V): HA 3.728 3.728 4.079 -0.351 RESID 20 (V): CA 65.593 65.593 64.783 0.810 RESID 20 (V): CB 32.363 32.363 31.070 1.293 RESID 20 (V): H 7.983 7.983 7.625 0.358 RESID 21 (T): HA 3.886 3.886 3.920 -0.034 RESID 21 (T): CA 65.003 65.003 65.704 -0.701 RESID 21 (T): CB 69.837 69.837 68.880 0.957 RESID 21 (T): H 7.523 7.523 7.734 -0.211 RESID 22 (L): HA 4.311 4.311 4.282 0.029 RESID 22 (L): CA 56.094 56.094 55.530 0.564 RESID 22 (L): CB 42.641 42.641 41.928 0.713 RESID 22 (L): H 7.598 7.598 8.001 -0.403 RESID 23 (R): HA 4.370 4.370 4.175 0.195 RESID 23 (R): CA 56.977 56.977 59.983 -3.006 RESID 23 (R): CB 30.139 30.139 28.256 1.883 RESID 23 (R): H 7.480 7.480 7.500 -0.020 RESID 24 (P): HA 4.391 4.391 4.597 -0.206 RESID 24 (P): CA 65.036 65.036 63.023 2.013 RESID 24 (P): CB 32.233 32.233 29.986 2.247 RESID 25 (E): HA 4.352 4.352 4.339 0.013 RESID 25 (E): CA 57.150 57.150 56.579 0.571 RESID 25 (E): CB 29.234 29.234 31.339 -2.105 RESID 25 (E): H 8.002 8.002 8.278 -0.276 N HA C CA CB H RESID 3 (A): ----- 0.208 ----- 0.941 1.404 0.611 RESID 4 (L): ----- -0.348 ----- 2.906 -0.170 0.321 RESID 5 (V): ----- -0.210 ----- 0.010 1.350 -0.632 RESID 6 (N): ----- -0.005 ----- -0.314 0.582 -0.692 RESID 7 (S): ----- 0.009 ----- 0.362 1.270 -0.400 RESID 8 (Y): ----- 0.088 ----- 1.162 0.319 0.526 RESID 9 (L): ----- 0.394 ----- 0.831 1.629 0.227 RESID 10 (W): ----- 0.338 ----- 0.064 0.721 -0.637 RESID 11 (Q): ----- 0.865 ----- 0.646 1.170 -0.218 RESID 12 (R): ----- 0.060 ----- 0.067 0.537 0.539 RESID 13 (W): ----- 0.151 ----- 2.705 -0.035 1.122 RESID 14 (E): ----- -0.230 ----- 0.392 -0.560 1.060 RESID 15 (N): ----- -0.018 ----- 0.991 1.276 -0.502 RESID 16 (W): ----- -0.144 ----- 1.323 -0.331 0.045 RESID 17 (F): ----- 0.243 ----- 0.928 1.188 0.780 RESID 18 (W): ----- 0.510 ----- 1.285 0.732 -0.188 RESID 19 (N): ----- -0.094 ----- 0.791 1.386 -0.286 RESID 20 (V): ----- -0.351 ----- 0.810 1.293 0.358 RESID 21 (T): ----- -0.034 ----- -0.701 0.957 -0.211 RESID 22 (L): ----- 0.029 ----- 0.564 0.713 -0.403 RESID 23 (R): ----- 0.195 ----- -3.006 1.883 -0.020 RESID 24 (P): ----- -0.206 ----- 2.013 2.247 ----- RESID 25 (E): ----- 0.013 ----- 0.571 -2.105 -0.276 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.279 ppm Count: 24 Average Difference: -0.064 +/- 0.278 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: 1.315 ppm Count: 24 Average Difference: -0.593 +/- 1.199 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 24 Average Difference: -0.774 +/- 0.924 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 23 Average Difference: -0.043 +/- 0.537 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.902 -0.291 RESID 2 (S): CA 58.466 58.466 58.197 0.269 RESID 2 (S): CB 65.003 65.003 65.153 -0.150 RESID 2 (S): H 8.606 8.606 8.378 0.228 RESID 3 (A): HA 4.354 4.354 4.541 -0.187 RESID 3 (A): CA 54.477 54.477 53.169 1.308 RESID 3 (A): CB 19.356 19.356 18.906 0.450 RESID 3 (A): H 8.654 8.654 8.489 0.165 RESID 4 (L): HA 4.270 4.270 4.501 -0.231 RESID 4 (L): CA 57.815 57.815 55.564 2.251 RESID 4 (L): CB 43.003 43.003 42.521 0.482 RESID 4 (L): H 7.954 7.954 8.063 -0.109 RESID 5 (V): HA 3.879 3.879 4.219 -0.340 RESID 5 (V): CA 65.477 65.477 64.567 0.910 RESID 5 (V): CB 33.015 33.015 33.246 -0.231 RESID 5 (V): H 7.494 7.494 7.834 -0.340 RESID 6 (N): HA 4.634 4.634 4.686 -0.052 RESID 6 (N): CA 56.086 56.086 55.926 0.160 RESID 6 (N): CB 39.008 39.008 38.602 0.406 RESID 6 (N): H 7.994 7.994 8.653 -0.659 RESID 7 (S): HA 4.429 4.429 4.227 0.202 RESID 7 (S): CA 62.214 62.214 61.375 0.839 RESID 7 (S): CB 64.026 64.026 63.059 0.967 RESID 7 (S): H 8.222 8.222 8.519 -0.297 RESID 8 (Y): HA 4.430 4.430 4.800 -0.370 RESID 8 (Y): CA 61.958 61.958 59.471 2.487 RESID 8 (Y): CB 38.940 38.940 40.030 -1.090 RESID 8 (Y): H 8.191 8.191 7.532 0.659 RESID 9 (L): HA 4.058 4.058 3.729 0.329 RESID 9 (L): CA 58.791 58.791 57.553 1.238 RESID 9 (L): CB 42.528 42.528 41.048 1.480 RESID 9 (L): H 8.306 8.306 7.800 0.506 RESID 10 (W): HA 4.610 4.610 4.277 0.333 RESID 10 (W): CA 61.451 61.451 62.423 -0.972 RESID 10 (W): CB 30.043 30.043 28.988 1.055 RESID 10 (W): H 8.281 8.281 8.908 -0.627 RESID 11 (Q): HA 3.999 3.999 3.223 0.776 RESID 11 (Q): CA 60.083 60.083 59.448 0.635 RESID 11 (Q): CB 29.430 29.430 28.232 1.198 RESID 11 (Q): H 8.275 8.275 8.421 -0.146 RESID 12 (R): HA 4.072 4.072 4.035 0.037 RESID 12 (R): CA 59.855 59.855 59.262 0.593 RESID 12 (R): CB 30.288 30.288 29.712 0.576 RESID 12 (R): H 8.158 8.158 7.312 0.846 RESID 13 (W): HA 4.413 4.413 4.219 0.194 RESID 13 (W): CA 62.193 62.193 60.117 2.076 RESID 13 (W): CB 29.421 29.421 29.762 -0.341 RESID 13 (W): H 8.425 8.425 8.512 -0.087 RESID 14 (E): HA 3.698 3.698 3.804 -0.106 RESID 14 (E): CA 59.978 59.978 59.601 0.377 RESID 14 (E): CB 28.680 28.680 29.152 -0.472 RESID 14 (E): H 8.774 8.774 8.364 0.410 RESID 15 (N): HA 4.495 4.495 4.512 -0.017 RESID 15 (N): CA 57.566 57.566 56.477 1.089 RESID 15 (N): CB 40.028 40.028 38.687 1.341 RESID 15 (N): H 8.059 8.059 8.354 -0.295 RESID 16 (W): HA 4.238 4.238 4.372 -0.134 RESID 16 (W): CA 62.245 62.245 60.846 1.399 RESID 16 (W): CB 29.191 29.191 29.494 -0.303 RESID 16 (W): H 8.071 8.071 7.961 0.110 RESID 17 (F): HA 3.446 3.446 3.123 0.323 RESID 17 (F): CA 62.026 62.026 61.445 0.581 RESID 17 (F): CB 39.605 39.605 38.565 1.040 RESID 17 (F): H 8.768 8.768 7.951 0.817 RESID 18 (W): HA 4.223 4.223 3.929 0.294 RESID 18 (W): CA 60.815 60.815 59.510 1.305 RESID 18 (W): CB 29.900 29.900 29.166 0.734 RESID 18 (W): H 8.456 8.456 8.717 -0.261 RESID 19 (N): HA 4.331 4.331 4.467 -0.136 RESID 19 (N): CA 57.260 57.260 56.348 0.912 RESID 19 (N): CB 40.029 40.029 38.790 1.239 RESID 19 (N): H 7.768 7.768 7.946 -0.178 RESID 20 (V): HA 3.728 3.728 4.116 -0.388 RESID 20 (V): CA 65.593 65.593 64.157 1.436 RESID 20 (V): CB 32.363 32.363 31.737 0.626 RESID 20 (V): H 7.983 7.983 7.638 0.345 RESID 21 (T): HA 3.886 3.886 4.077 -0.191 RESID 21 (T): CA 65.003 65.003 65.074 -0.071 RESID 21 (T): CB 69.837 69.837 69.062 0.775 RESID 21 (T): H 7.523 7.523 7.602 -0.079 RESID 22 (L): HA 4.311 4.311 4.284 0.027 RESID 22 (L): CA 56.094 56.094 56.214 -0.120 RESID 22 (L): CB 42.641 42.641 41.858 0.783 RESID 22 (L): H 7.598 7.598 7.932 -0.334 RESID 23 (R): HA 4.370 4.370 4.274 0.096 RESID 23 (R): CA 56.977 56.977 57.929 -0.952 RESID 23 (R): CB 30.139 30.139 28.593 1.546 RESID 23 (R): H 7.480 7.480 7.890 -0.410 RESID 24 (P): HA 4.391 4.391 4.609 -0.218 RESID 24 (P): CA 65.036 65.036 62.729 2.307 RESID 24 (P): CB 32.233 32.233 32.381 -0.148 RESID 25 (E): HA 4.352 4.352 4.265 0.087 RESID 25 (E): CA 57.150 57.150 57.191 -0.041 RESID 25 (E): CB 29.234 29.234 30.244 -1.010 RESID 25 (E): H 8.002 8.002 8.441 -0.439 N HA C CA CB H RESID 3 (A): ----- -0.187 ----- 1.308 0.450 0.165 RESID 4 (L): ----- -0.231 ----- 2.251 0.482 -0.109 RESID 5 (V): ----- -0.340 ----- 0.910 -0.231 -0.340 RESID 6 (N): ----- -0.052 ----- 0.160 0.406 -0.659 RESID 7 (S): ----- 0.202 ----- 0.839 0.967 -0.297 RESID 8 (Y): ----- -0.370 ----- 2.487 -1.090 0.659 RESID 9 (L): ----- 0.329 ----- 1.238 1.480 0.506 RESID 10 (W): ----- 0.333 ----- -0.972 1.055 -0.627 RESID 11 (Q): ----- 0.776 ----- 0.635 1.198 -0.146 RESID 12 (R): ----- 0.037 ----- 0.593 0.576 0.846 RESID 13 (W): ----- 0.194 ----- 2.076 -0.341 -0.087 RESID 14 (E): ----- -0.106 ----- 0.377 -0.472 0.410 RESID 15 (N): ----- -0.017 ----- 1.089 1.341 -0.295 RESID 16 (W): ----- -0.134 ----- 1.399 -0.303 0.110 RESID 17 (F): ----- 0.323 ----- 0.581 1.040 0.817 RESID 18 (W): ----- 0.294 ----- 1.305 0.734 -0.261 RESID 19 (N): ----- -0.136 ----- 0.912 1.239 -0.178 RESID 20 (V): ----- -0.388 ----- 1.436 0.626 0.345 RESID 21 (T): ----- -0.191 ----- -0.071 0.775 -0.079 RESID 22 (L): ----- 0.027 ----- -0.120 0.783 -0.334 RESID 23 (R): ----- 0.096 ----- -0.952 1.546 -0.410 RESID 24 (P): ----- -0.218 ----- 2.307 -0.148 ----- RESID 25 (E): ----- 0.087 ----- -0.041 -1.010 -0.439 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 24 Average Difference: -0.002 +/- 0.281 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: 1.235 ppm Count: 24 Average Difference: -0.834 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 0.873 ppm Count: 24 Average Difference: -0.456 +/- 0.760 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 23 Average Difference: 0.008 +/- 0.436 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.839 -0.228 RESID 2 (S): CA 58.466 58.466 57.502 0.964 RESID 2 (S): CB 65.003 65.003 65.014 -0.011 RESID 2 (S): H 8.606 8.606 8.131 0.475 RESID 3 (A): HA 4.354 4.354 4.244 0.110 RESID 3 (A): CA 54.477 54.477 54.685 -0.208 RESID 3 (A): CB 19.356 19.356 18.779 0.577 RESID 3 (A): H 8.654 8.654 8.841 -0.187 RESID 4 (L): HA 4.270 4.270 4.345 -0.075 RESID 4 (L): CA 57.815 57.815 56.224 1.591 RESID 4 (L): CB 43.003 43.003 42.495 0.508 RESID 4 (L): H 7.954 7.954 8.143 -0.189 RESID 5 (V): HA 3.879 3.879 4.238 -0.359 RESID 5 (V): CA 65.477 65.477 63.953 1.524 RESID 5 (V): CB 33.015 33.015 33.453 -0.438 RESID 5 (V): H 7.494 7.494 7.285 0.209 RESID 6 (N): HA 4.634 4.634 4.616 0.018 RESID 6 (N): CA 56.086 56.086 55.581 0.505 RESID 6 (N): CB 39.008 39.008 38.545 0.463 RESID 6 (N): H 7.994 7.994 8.446 -0.452 RESID 7 (S): HA 4.429 4.429 4.195 0.234 RESID 7 (S): CA 62.214 62.214 61.988 0.226 RESID 7 (S): CB 64.026 64.026 63.103 0.923 RESID 7 (S): H 8.222 8.222 8.130 0.092 RESID 8 (Y): HA 4.430 4.430 4.447 -0.017 RESID 8 (Y): CA 61.958 61.958 61.108 0.850 RESID 8 (Y): CB 38.940 38.940 38.701 0.239 RESID 8 (Y): H 8.191 8.191 7.750 0.441 RESID 9 (L): HA 4.058 4.058 3.779 0.279 RESID 9 (L): CA 58.791 58.791 57.915 0.876 RESID 9 (L): CB 42.528 42.528 41.754 0.774 RESID 9 (L): H 8.306 8.306 7.716 0.590 RESID 10 (W): HA 4.610 4.610 4.322 0.288 RESID 10 (W): CA 61.451 61.451 61.681 -0.230 RESID 10 (W): CB 30.043 30.043 29.504 0.539 RESID 10 (W): H 8.281 8.281 8.895 -0.614 RESID 11 (Q): HA 3.999 3.999 3.278 0.721 RESID 11 (Q): CA 60.083 60.083 59.266 0.817 RESID 11 (Q): CB 29.430 29.430 28.435 0.995 RESID 11 (Q): H 8.275 8.275 7.911 0.364 RESID 12 (R): HA 4.072 4.072 3.952 0.120 RESID 12 (R): CA 59.855 59.855 58.927 0.928 RESID 12 (R): CB 30.288 30.288 29.617 0.670 RESID 12 (R): H 8.158 8.158 8.133 0.025 RESID 13 (W): HA 4.413 4.413 4.465 -0.052 RESID 13 (W): CA 62.193 62.193 58.637 3.556 RESID 13 (W): CB 29.421 29.421 30.388 -0.967 RESID 13 (W): H 8.425 8.425 7.169 1.256 RESID 14 (E): HA 3.698 3.698 3.808 -0.110 RESID 14 (E): CA 59.978 59.978 59.698 0.280 RESID 14 (E): CB 28.680 28.680 28.969 -0.289 RESID 14 (E): H 8.774 8.774 8.429 0.345 RESID 15 (N): HA 4.495 4.495 4.503 -0.008 RESID 15 (N): CA 57.566 57.566 56.842 0.724 RESID 15 (N): CB 40.028 40.028 38.570 1.458 RESID 15 (N): H 8.059 8.059 8.639 -0.580 RESID 16 (W): HA 4.238 4.238 4.403 -0.165 RESID 16 (W): CA 62.245 62.245 60.286 1.959 RESID 16 (W): CB 29.191 29.191 29.418 -0.227 RESID 16 (W): H 8.071 8.071 7.847 0.224 RESID 17 (F): HA 3.446 3.446 3.039 0.407 RESID 17 (F): CA 62.026 62.026 61.045 0.980 RESID 17 (F): CB 39.605 39.605 38.319 1.286 RESID 17 (F): H 8.768 8.768 7.833 0.935 RESID 18 (W): HA 4.223 4.223 3.627 0.596 RESID 18 (W): CA 60.815 60.815 59.986 0.829 RESID 18 (W): CB 29.900 29.900 29.082 0.818 RESID 18 (W): H 8.456 8.456 8.544 -0.088 RESID 19 (N): HA 4.331 4.331 4.373 -0.042 RESID 19 (N): CA 57.260 57.260 56.591 0.669 RESID 19 (N): CB 40.029 40.029 38.582 1.447 RESID 19 (N): H 7.768 7.768 7.843 -0.075 RESID 20 (V): HA 3.728 3.728 4.066 -0.338 RESID 20 (V): CA 65.593 65.593 64.952 0.641 RESID 20 (V): CB 32.363 32.363 30.926 1.437 RESID 20 (V): H 7.983 7.983 7.441 0.542 RESID 21 (T): HA 3.886 3.886 3.990 -0.104 RESID 21 (T): CA 65.003 65.003 65.688 -0.685 RESID 21 (T): CB 69.837 69.837 68.698 1.139 RESID 21 (T): H 7.523 7.523 7.594 -0.071 RESID 22 (L): HA 4.311 4.311 4.195 0.116 RESID 22 (L): CA 56.094 56.094 55.848 0.246 RESID 22 (L): CB 42.641 42.641 41.838 0.803 RESID 22 (L): H 7.598 7.598 7.880 -0.282 RESID 23 (R): HA 4.370 4.370 4.221 0.149 RESID 23 (R): CA 56.977 56.977 57.779 -0.802 RESID 23 (R): CB 30.139 30.139 28.402 1.737 RESID 23 (R): H 7.480 7.480 8.076 -0.596 RESID 24 (P): HA 4.391 4.391 4.487 -0.096 RESID 24 (P): CA 65.036 65.036 62.270 2.766 RESID 24 (P): CB 32.233 32.233 31.862 0.371 RESID 25 (E): HA 4.352 4.352 4.206 0.146 RESID 25 (E): CA 57.150 57.150 56.769 0.381 RESID 25 (E): CB 29.234 29.234 30.252 -1.018 RESID 25 (E): H 8.002 8.002 8.407 -0.405 N HA C CA CB H RESID 3 (A): ----- 0.110 ----- -0.208 0.577 -0.187 RESID 4 (L): ----- -0.075 ----- 1.591 0.508 -0.189 RESID 5 (V): ----- -0.359 ----- 1.524 -0.438 0.209 RESID 6 (N): ----- 0.018 ----- 0.505 0.463 -0.452 RESID 7 (S): ----- 0.234 ----- 0.226 0.923 0.092 RESID 8 (Y): ----- -0.017 ----- 0.850 0.239 0.441 RESID 9 (L): ----- 0.279 ----- 0.876 0.774 0.590 RESID 10 (W): ----- 0.288 ----- -0.230 0.539 -0.614 RESID 11 (Q): ----- 0.721 ----- 0.817 0.995 0.364 RESID 12 (R): ----- 0.120 ----- 0.928 0.670 0.025 RESID 13 (W): ----- -0.052 ----- 3.556 -0.967 1.256 RESID 14 (E): ----- -0.110 ----- 0.280 -0.289 0.345 RESID 15 (N): ----- -0.008 ----- 0.724 1.458 -0.580 RESID 16 (W): ----- -0.165 ----- 1.959 -0.227 0.224 RESID 17 (F): ----- 0.407 ----- 0.980 1.286 0.935 RESID 18 (W): ----- 0.596 ----- 0.829 0.818 -0.088 RESID 19 (N): ----- -0.042 ----- 0.669 1.447 -0.075 RESID 20 (V): ----- -0.338 ----- 0.641 1.437 0.542 RESID 21 (T): ----- -0.104 ----- -0.685 1.139 -0.071 RESID 22 (L): ----- 0.116 ----- 0.246 0.803 -0.282 RESID 23 (R): ----- 0.149 ----- -0.802 1.737 -0.596 RESID 24 (P): ----- -0.096 ----- 2.766 0.371 ----- RESID 25 (E): ----- 0.146 ----- 0.381 -1.018 -0.405 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.266 ppm Count: 24 Average Difference: -0.066 +/- 0.264 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: 1.254 ppm Count: 24 Average Difference: -0.808 +/- 0.980 ppm DATA CS_STAT_INFO CB RMS: 0.914 ppm Count: 24 Average Difference: -0.551 +/- 0.744 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 23 Average Difference: -0.085 +/- 0.491 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 5.056 -0.445 RESID 2 (S): CA 58.466 58.466 58.185 0.281 RESID 2 (S): CB 65.003 65.003 65.172 -0.169 RESID 2 (S): H 8.606 8.606 8.874 -0.268 RESID 3 (A): HA 4.354 4.354 4.565 -0.211 RESID 3 (A): CA 54.477 54.477 52.755 1.722 RESID 3 (A): CB 19.356 19.356 19.394 -0.038 RESID 3 (A): H 8.654 8.654 8.485 0.169 RESID 4 (L): HA 4.270 4.270 4.408 -0.138 RESID 4 (L): CA 57.815 57.815 55.520 2.295 RESID 4 (L): CB 43.003 43.003 42.258 0.745 RESID 4 (L): H 7.954 7.954 8.451 -0.497 RESID 5 (V): HA 3.879 3.879 4.201 -0.322 RESID 5 (V): CA 65.477 65.477 64.884 0.593 RESID 5 (V): CB 33.015 33.015 32.648 0.367 RESID 5 (V): H 7.494 7.494 7.961 -0.467 RESID 6 (N): HA 4.634 4.634 4.607 0.027 RESID 6 (N): CA 56.086 56.086 56.497 -0.411 RESID 6 (N): CB 39.008 39.008 38.072 0.936 RESID 6 (N): H 7.994 7.994 8.490 -0.496 RESID 7 (S): HA 4.429 4.429 4.309 0.120 RESID 7 (S): CA 62.214 62.214 62.209 0.005 RESID 7 (S): CB 64.026 64.026 62.972 1.054 RESID 7 (S): H 8.222 8.222 7.793 0.429 RESID 8 (Y): HA 4.430 4.430 4.669 -0.239 RESID 8 (Y): CA 61.958 61.958 60.876 1.082 RESID 8 (Y): CB 38.940 38.940 38.221 0.719 RESID 8 (Y): H 8.191 8.191 8.408 -0.217 RESID 9 (L): HA 4.058 4.058 3.605 0.453 RESID 9 (L): CA 58.791 58.791 57.862 0.929 RESID 9 (L): CB 42.528 42.528 41.703 0.826 RESID 9 (L): H 8.306 8.306 8.187 0.119 RESID 10 (W): HA 4.610 4.610 4.367 0.243 RESID 10 (W): CA 61.451 61.451 61.724 -0.273 RESID 10 (W): CB 30.043 30.043 29.319 0.724 RESID 10 (W): H 8.281 8.281 8.665 -0.384 RESID 11 (Q): HA 3.999 3.999 3.621 0.378 RESID 11 (Q): CA 60.083 60.083 58.622 1.461 RESID 11 (Q): CB 29.430 29.430 28.404 1.026 RESID 11 (Q): H 8.275 8.275 8.120 0.155 RESID 12 (R): HA 4.072 4.072 3.990 0.082 RESID 12 (R): CA 59.855 59.855 59.322 0.533 RESID 12 (R): CB 30.288 30.288 30.341 -0.053 RESID 12 (R): H 8.158 8.158 7.626 0.532 RESID 13 (W): HA 4.413 4.413 4.364 0.049 RESID 13 (W): CA 62.193 62.193 60.277 1.916 RESID 13 (W): CB 29.421 29.421 29.050 0.371 RESID 13 (W): H 8.425 8.425 8.130 0.295 RESID 14 (E): HA 3.698 3.698 2.396 1.302 RESID 14 (E): CA 59.978 59.978 58.961 1.017 RESID 14 (E): CB 28.680 28.680 28.636 0.044 RESID 14 (E): H 8.774 8.774 7.214 1.560 RESID 15 (N): HA 4.495 4.495 4.433 0.062 RESID 15 (N): CA 57.566 57.566 56.416 1.150 RESID 15 (N): CB 40.028 40.028 38.742 1.286 RESID 15 (N): H 8.059 8.059 7.733 0.326 RESID 16 (W): HA 4.238 4.238 4.263 -0.025 RESID 16 (W): CA 62.245 62.245 61.054 1.191 RESID 16 (W): CB 29.191 29.191 29.240 -0.049 RESID 16 (W): H 8.071 8.071 8.499 -0.428 RESID 17 (F): HA 3.446 3.446 3.039 0.407 RESID 17 (F): CA 62.026 62.026 61.328 0.698 RESID 17 (F): CB 39.605 39.605 38.193 1.412 RESID 17 (F): H 8.768 8.768 8.338 0.430 RESID 18 (W): HA 4.223 4.223 3.850 0.373 RESID 18 (W): CA 60.815 60.815 59.475 1.340 RESID 18 (W): CB 29.900 29.900 28.941 0.959 RESID 18 (W): H 8.456 8.456 8.368 0.088 RESID 19 (N): HA 4.331 4.331 4.455 -0.124 RESID 19 (N): CA 57.260 57.260 56.930 0.330 RESID 19 (N): CB 40.029 40.029 38.656 1.373 RESID 19 (N): H 7.768 7.768 8.049 -0.281 RESID 20 (V): HA 3.728 3.728 3.958 -0.230 RESID 20 (V): CA 65.593 65.593 65.052 0.541 RESID 20 (V): CB 32.363 32.363 30.933 1.430 RESID 20 (V): H 7.983 7.983 7.675 0.308 RESID 21 (T): HA 3.886 3.886 3.943 -0.057 RESID 21 (T): CA 65.003 65.003 64.867 0.136 RESID 21 (T): CB 69.837 69.837 69.041 0.796 RESID 21 (T): H 7.523 7.523 7.784 -0.261 RESID 22 (L): HA 4.311 4.311 4.326 -0.015 RESID 22 (L): CA 56.094 56.094 55.094 1.000 RESID 22 (L): CB 42.641 42.641 43.212 -0.571 RESID 22 (L): H 7.598 7.598 7.504 0.094 RESID 23 (R): HA 4.370 4.370 4.125 0.245 RESID 23 (R): CA 56.977 56.977 55.878 1.099 RESID 23 (R): CB 30.139 30.139 28.815 1.324 RESID 23 (R): H 7.480 7.480 7.457 0.023 RESID 24 (P): HA 4.391 4.391 4.457 -0.066 RESID 24 (P): CA 65.036 65.036 63.042 1.994 RESID 24 (P): CB 32.233 32.233 32.415 -0.182 RESID 25 (E): HA 4.352 4.352 4.359 -0.007 RESID 25 (E): CA 57.150 57.150 55.633 1.517 RESID 25 (E): CB 29.234 29.234 29.161 0.073 RESID 25 (E): H 8.002 8.002 8.539 -0.537 N HA C CA CB H RESID 3 (A): ----- -0.211 ----- 1.722 -0.038 0.169 RESID 4 (L): ----- -0.138 ----- 2.295 0.745 -0.497 RESID 5 (V): ----- -0.322 ----- 0.593 0.367 -0.467 RESID 6 (N): ----- 0.027 ----- -0.411 0.936 -0.496 RESID 7 (S): ----- 0.120 ----- 0.005 1.054 0.429 RESID 8 (Y): ----- -0.239 ----- 1.082 0.719 -0.217 RESID 9 (L): ----- 0.453 ----- 0.929 0.826 0.119 RESID 10 (W): ----- 0.243 ----- -0.273 0.724 -0.384 RESID 11 (Q): ----- 0.378 ----- 1.461 1.026 0.155 RESID 12 (R): ----- 0.082 ----- 0.533 -0.053 0.532 RESID 13 (W): ----- 0.049 ----- 1.916 0.371 0.295 RESID 14 (E): ----- 1.302 ----- 1.017 0.044 1.560 RESID 15 (N): ----- 0.062 ----- 1.150 1.286 0.326 RESID 16 (W): ----- -0.025 ----- 1.191 -0.049 -0.428 RESID 17 (F): ----- 0.407 ----- 0.698 1.412 0.430 RESID 18 (W): ----- 0.373 ----- 1.340 0.959 0.088 RESID 19 (N): ----- -0.124 ----- 0.330 1.373 -0.281 RESID 20 (V): ----- -0.230 ----- 0.541 1.430 0.308 RESID 21 (T): ----- -0.057 ----- 0.136 0.796 -0.261 RESID 22 (L): ----- -0.015 ----- 1.000 -0.571 0.094 RESID 23 (R): ----- 0.245 ----- 1.099 1.324 0.023 RESID 24 (P): ----- -0.066 ----- 1.994 -0.182 ----- RESID 25 (E): ----- -0.007 ----- 1.517 0.073 -0.537 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 24 Average Difference: -0.078 +/- 0.352 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: 1.155 ppm Count: 24 Average Difference: -0.923 +/- 0.709 ppm DATA CS_STAT_INFO CB RMS: 0.839 ppm Count: 24 Average Difference: -0.600 +/- 0.598 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 23 Average Difference: -0.030 +/- 0.478 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.757 -0.146 RESID 2 (S): CA 58.466 58.466 57.218 1.248 RESID 2 (S): CB 65.003 65.003 64.756 0.247 RESID 2 (S): H 8.606 8.606 8.425 0.181 RESID 3 (A): HA 4.354 4.354 4.310 0.044 RESID 3 (A): CA 54.477 54.477 54.656 -0.179 RESID 3 (A): CB 19.356 19.356 18.717 0.639 RESID 3 (A): H 8.654 8.654 8.768 -0.114 RESID 4 (L): HA 4.270 4.270 4.247 0.023 RESID 4 (L): CA 57.815 57.815 57.369 0.446 RESID 4 (L): CB 43.003 43.003 40.794 2.209 RESID 4 (L): H 7.954 7.954 7.992 -0.038 RESID 5 (V): HA 3.879 3.879 3.811 0.068 RESID 5 (V): CA 65.477 65.477 66.747 -1.270 RESID 5 (V): CB 33.015 33.015 31.472 1.543 RESID 5 (V): H 7.494 7.494 7.941 -0.447 RESID 6 (N): HA 4.634 4.634 4.515 0.119 RESID 6 (N): CA 56.086 56.086 56.454 -0.368 RESID 6 (N): CB 39.008 39.008 38.313 0.695 RESID 6 (N): H 7.994 7.994 7.887 0.107 RESID 7 (S): HA 4.429 4.429 4.366 0.063 RESID 7 (S): CA 62.214 62.214 62.108 0.107 RESID 7 (S): CB 64.026 64.026 63.137 0.889 RESID 7 (S): H 8.222 8.222 7.812 0.410 RESID 8 (Y): HA 4.430 4.430 4.379 0.051 RESID 8 (Y): CA 61.958 61.958 61.260 0.699 RESID 8 (Y): CB 38.940 38.940 38.508 0.432 RESID 8 (Y): H 8.191 8.191 7.920 0.271 RESID 9 (L): HA 4.058 4.058 3.663 0.395 RESID 9 (L): CA 58.791 58.791 58.017 0.774 RESID 9 (L): CB 42.528 42.528 40.895 1.633 RESID 9 (L): H 8.306 8.306 8.326 -0.020 RESID 10 (W): HA 4.610 4.610 4.291 0.319 RESID 10 (W): CA 61.451 61.451 61.197 0.255 RESID 10 (W): CB 30.043 30.043 29.272 0.771 RESID 10 (W): H 8.281 8.281 8.812 -0.531 RESID 11 (Q): HA 3.999 3.999 3.221 0.778 RESID 11 (Q): CA 60.083 60.083 59.485 0.598 RESID 11 (Q): CB 29.430 29.430 28.174 1.256 RESID 11 (Q): H 8.275 8.275 7.950 0.325 RESID 12 (R): HA 4.072 4.072 3.952 0.120 RESID 12 (R): CA 59.855 59.855 59.799 0.056 RESID 12 (R): CB 30.288 30.288 29.584 0.704 RESID 12 (R): H 8.158 8.158 7.590 0.568 RESID 13 (W): HA 4.413 4.413 4.186 0.227 RESID 13 (W): CA 62.193 62.193 59.380 2.813 RESID 13 (W): CB 29.421 29.421 29.410 0.011 RESID 13 (W): H 8.425 8.425 7.346 1.079 RESID 14 (E): HA 3.698 3.698 3.653 0.045 RESID 14 (E): CA 59.978 59.978 59.489 0.489 RESID 14 (E): CB 28.680 28.680 29.003 -0.323 RESID 14 (E): H 8.774 8.774 7.631 1.143 RESID 15 (N): HA 4.495 4.495 4.569 -0.074 RESID 15 (N): CA 57.566 57.566 56.896 0.670 RESID 15 (N): CB 40.028 40.028 38.752 1.276 RESID 15 (N): H 8.059 8.059 8.599 -0.540 RESID 16 (W): HA 4.238 4.238 4.338 -0.100 RESID 16 (W): CA 62.245 62.245 61.082 1.163 RESID 16 (W): CB 29.191 29.191 29.498 -0.307 RESID 16 (W): H 8.071 8.071 8.085 -0.014 RESID 17 (F): HA 3.446 3.446 3.094 0.352 RESID 17 (F): CA 62.026 62.026 61.418 0.608 RESID 17 (F): CB 39.605 39.605 38.514 1.091 RESID 17 (F): H 8.768 8.768 7.872 0.896 RESID 18 (W): HA 4.223 4.223 3.965 0.259 RESID 18 (W): CA 60.815 60.815 59.076 1.739 RESID 18 (W): CB 29.900 29.900 29.115 0.785 RESID 18 (W): H 8.456 8.456 8.679 -0.223 RESID 19 (N): HA 4.331 4.331 4.491 -0.160 RESID 19 (N): CA 57.260 57.260 56.326 0.934 RESID 19 (N): CB 40.029 40.029 38.102 1.927 RESID 19 (N): H 7.768 7.768 8.070 -0.302 RESID 20 (V): HA 3.728 3.728 4.060 -0.332 RESID 20 (V): CA 65.593 65.593 64.992 0.601 RESID 20 (V): CB 32.363 32.363 31.019 1.344 RESID 20 (V): H 7.983 7.983 7.614 0.369 RESID 21 (T): HA 3.886 3.886 3.994 -0.108 RESID 21 (T): CA 65.003 65.003 65.330 -0.327 RESID 21 (T): CB 69.837 69.837 69.011 0.826 RESID 21 (T): H 7.523 7.523 7.668 -0.145 RESID 22 (L): HA 4.311 4.311 4.268 0.043 RESID 22 (L): CA 56.094 56.094 55.082 1.012 RESID 22 (L): CB 42.641 42.641 42.650 -0.009 RESID 22 (L): H 7.598 7.598 7.673 -0.075 RESID 23 (R): HA 4.370 4.370 4.201 0.169 RESID 23 (R): CA 56.977 56.977 55.881 1.096 RESID 23 (R): CB 30.139 30.139 28.023 2.116 RESID 23 (R): H 7.480 7.480 7.526 -0.046 RESID 24 (P): HA 4.391 4.391 4.462 -0.071 RESID 24 (P): CA 65.036 65.036 62.747 2.289 RESID 24 (P): CB 32.233 32.233 32.647 -0.414 RESID 25 (E): HA 4.352 4.352 4.432 -0.080 RESID 25 (E): CA 57.150 57.150 56.353 0.797 RESID 25 (E): CB 29.234 29.234 30.452 -1.218 RESID 25 (E): H 8.002 8.002 8.639 -0.637 N HA C CA CB H RESID 3 (A): ----- 0.044 ----- -0.179 0.639 -0.114 RESID 4 (L): ----- 0.023 ----- 0.446 2.209 -0.038 RESID 5 (V): ----- 0.068 ----- -1.270 1.543 -0.447 RESID 6 (N): ----- 0.119 ----- -0.368 0.695 0.107 RESID 7 (S): ----- 0.063 ----- 0.107 0.889 0.410 RESID 8 (Y): ----- 0.051 ----- 0.699 0.432 0.271 RESID 9 (L): ----- 0.395 ----- 0.774 1.633 -0.020 RESID 10 (W): ----- 0.319 ----- 0.255 0.771 -0.531 RESID 11 (Q): ----- 0.778 ----- 0.598 1.256 0.325 RESID 12 (R): ----- 0.120 ----- 0.056 0.704 0.568 RESID 13 (W): ----- 0.227 ----- 2.813 0.011 1.079 RESID 14 (E): ----- 0.045 ----- 0.489 -0.323 1.143 RESID 15 (N): ----- -0.074 ----- 0.670 1.276 -0.540 RESID 16 (W): ----- -0.100 ----- 1.163 -0.307 -0.014 RESID 17 (F): ----- 0.352 ----- 0.608 1.091 0.896 RESID 18 (W): ----- 0.259 ----- 1.739 0.785 -0.223 RESID 19 (N): ----- -0.160 ----- 0.934 1.927 -0.302 RESID 20 (V): ----- -0.332 ----- 0.601 1.344 0.369 RESID 21 (T): ----- -0.108 ----- -0.327 0.826 -0.145 RESID 22 (L): ----- 0.043 ----- 1.012 -0.009 -0.075 RESID 23 (R): ----- 0.169 ----- 1.096 2.116 -0.046 RESID 24 (P): ----- -0.071 ----- 2.289 -0.414 ----- RESID 25 (E): ----- -0.080 ----- 0.797 -1.218 -0.637 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 24 Average Difference: -0.084 +/- 0.229 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: 1.077 ppm Count: 24 Average Difference: -0.677 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 1.127 ppm Count: 24 Average Difference: -0.755 +/- 0.855 ppm DATA CS_STAT_INFO HN RMS: 0.488 ppm Count: 23 Average Difference: -0.096 +/- 0.489 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.604 0.007 RESID 2 (S): CA 58.466 58.466 57.688 0.777 RESID 2 (S): CB 65.003 65.003 64.898 0.105 RESID 2 (S): H 8.606 8.606 8.160 0.446 RESID 3 (A): HA 4.354 4.354 4.564 -0.210 RESID 3 (A): CA 54.477 54.477 53.276 1.201 RESID 3 (A): CB 19.356 19.356 19.349 0.007 RESID 3 (A): H 8.654 8.654 8.527 0.127 RESID 4 (L): HA 4.270 4.270 4.556 -0.286 RESID 4 (L): CA 57.815 57.815 55.559 2.256 RESID 4 (L): CB 43.003 43.003 42.482 0.521 RESID 4 (L): H 7.954 7.954 8.276 -0.322 RESID 5 (V): HA 3.879 3.879 4.397 -0.518 RESID 5 (V): CA 65.477 65.477 63.496 1.981 RESID 5 (V): CB 33.015 33.015 32.780 0.235 RESID 5 (V): H 7.494 7.494 7.790 -0.296 RESID 6 (N): HA 4.634 4.634 4.733 -0.099 RESID 6 (N): CA 56.086 56.086 55.456 0.630 RESID 6 (N): CB 39.008 39.008 39.533 -0.525 RESID 6 (N): H 7.994 7.994 8.381 -0.387 RESID 7 (S): HA 4.429 4.429 4.295 0.134 RESID 7 (S): CA 62.214 62.214 62.874 -0.660 RESID 7 (S): CB 64.026 64.026 63.285 0.741 RESID 7 (S): H 8.222 8.222 8.381 -0.159 RESID 8 (Y): HA 4.430 4.430 4.446 -0.016 RESID 8 (Y): CA 61.958 61.958 60.257 1.701 RESID 8 (Y): CB 38.940 38.940 38.011 0.929 RESID 8 (Y): H 8.191 8.191 8.553 -0.362 RESID 9 (L): HA 4.058 4.058 3.555 0.503 RESID 9 (L): CA 58.791 58.791 57.172 1.619 RESID 9 (L): CB 42.528 42.528 41.146 1.382 RESID 9 (L): H 8.306 8.306 7.177 1.129 RESID 10 (W): HA 4.610 4.610 4.300 0.310 RESID 10 (W): CA 61.451 61.451 61.743 -0.292 RESID 10 (W): CB 30.043 30.043 29.276 0.767 RESID 10 (W): H 8.281 8.281 8.564 -0.283 RESID 11 (Q): HA 3.999 3.999 3.211 0.788 RESID 11 (Q): CA 60.083 60.083 59.232 0.851 RESID 11 (Q): CB 29.430 29.430 28.391 1.039 RESID 11 (Q): H 8.275 8.275 7.990 0.285 RESID 12 (R): HA 4.072 4.072 4.018 0.054 RESID 12 (R): CA 59.855 59.855 59.602 0.253 RESID 12 (R): CB 30.288 30.288 30.048 0.240 RESID 12 (R): H 8.158 8.158 7.679 0.479 RESID 13 (W): HA 4.413 4.413 4.407 0.006 RESID 13 (W): CA 62.193 62.193 60.074 2.119 RESID 13 (W): CB 29.421 29.421 29.196 0.225 RESID 13 (W): H 8.425 8.425 8.029 0.396 RESID 14 (E): HA 3.698 3.698 2.726 0.972 RESID 14 (E): CA 59.978 59.978 59.162 0.816 RESID 14 (E): CB 28.680 28.680 28.652 0.028 RESID 14 (E): H 8.774 8.774 7.267 1.507 RESID 15 (N): HA 4.495 4.495 4.432 0.063 RESID 15 (N): CA 57.566 57.566 56.687 0.879 RESID 15 (N): CB 40.028 40.028 38.650 1.378 RESID 15 (N): H 8.059 8.059 8.258 -0.199 RESID 16 (W): HA 4.238 4.238 4.304 -0.066 RESID 16 (W): CA 62.245 62.245 60.621 1.624 RESID 16 (W): CB 29.191 29.191 29.493 -0.302 RESID 16 (W): H 8.071 8.071 8.252 -0.181 RESID 17 (F): HA 3.446 3.446 3.046 0.400 RESID 17 (F): CA 62.026 62.026 61.416 0.610 RESID 17 (F): CB 39.605 39.605 37.941 1.664 RESID 17 (F): H 8.768 8.768 8.270 0.498 RESID 18 (W): HA 4.223 4.223 3.687 0.536 RESID 18 (W): CA 60.815 60.815 59.608 1.207 RESID 18 (W): CB 29.900 29.900 28.894 1.006 RESID 18 (W): H 8.456 8.456 8.363 0.093 RESID 19 (N): HA 4.331 4.331 4.353 -0.022 RESID 19 (N): CA 57.260 57.260 56.364 0.896 RESID 19 (N): CB 40.029 40.029 38.410 1.619 RESID 19 (N): H 7.768 7.768 7.997 -0.229 RESID 20 (V): HA 3.728 3.728 4.157 -0.429 RESID 20 (V): CA 65.593 65.593 63.741 1.852 RESID 20 (V): CB 32.363 32.363 32.415 -0.052 RESID 20 (V): H 7.983 7.983 6.931 1.052 RESID 21 (T): HA 3.886 3.886 3.762 0.124 RESID 21 (T): CA 65.003 65.003 66.266 -1.263 RESID 21 (T): CB 69.837 69.837 68.261 1.576 RESID 21 (T): H 7.523 7.523 7.652 -0.129 RESID 22 (L): HA 4.311 4.311 4.102 0.209 RESID 22 (L): CA 56.094 56.094 57.322 -1.228 RESID 22 (L): CB 42.641 42.641 42.531 0.110 RESID 22 (L): H 7.598 7.598 7.702 -0.104 RESID 23 (R): HA 4.370 4.370 4.659 -0.289 RESID 23 (R): CA 56.977 56.977 53.259 3.718 RESID 23 (R): CB 30.139 30.139 30.948 -0.809 RESID 23 (R): H 7.480 7.480 7.874 -0.394 RESID 24 (P): HA 4.391 4.391 4.627 -0.236 RESID 24 (P): CA 65.036 65.036 62.577 2.459 RESID 24 (P): CB 32.233 32.233 30.581 1.652 RESID 25 (E): HA 4.352 4.352 4.594 -0.242 RESID 25 (E): CA 57.150 57.150 55.053 2.097 RESID 25 (E): CB 29.234 29.234 31.115 -1.881 RESID 25 (E): H 8.002 8.002 8.343 -0.341 N HA C CA CB H RESID 3 (A): ----- -0.210 ----- 1.201 0.007 0.127 RESID 4 (L): ----- -0.286 ----- 2.256 0.521 -0.322 RESID 5 (V): ----- -0.518 ----- 1.981 0.235 -0.296 RESID 6 (N): ----- -0.099 ----- 0.630 -0.525 -0.387 RESID 7 (S): ----- 0.134 ----- -0.660 0.741 -0.159 RESID 8 (Y): ----- -0.016 ----- 1.701 0.929 -0.362 RESID 9 (L): ----- 0.503 ----- 1.619 1.382 1.129 RESID 10 (W): ----- 0.310 ----- -0.292 0.767 -0.283 RESID 11 (Q): ----- 0.788 ----- 0.851 1.039 0.285 RESID 12 (R): ----- 0.054 ----- 0.253 0.240 0.479 RESID 13 (W): ----- 0.006 ----- 2.119 0.225 0.396 RESID 14 (E): ----- 0.972 ----- 0.816 0.028 1.507 RESID 15 (N): ----- 0.063 ----- 0.879 1.378 -0.199 RESID 16 (W): ----- -0.066 ----- 1.624 -0.302 -0.181 RESID 17 (F): ----- 0.400 ----- 0.610 1.664 0.498 RESID 18 (W): ----- 0.536 ----- 1.207 1.006 0.093 RESID 19 (N): ----- -0.022 ----- 0.896 1.619 -0.229 RESID 20 (V): ----- -0.429 ----- 1.852 -0.052 1.052 RESID 21 (T): ----- 0.124 ----- -1.263 1.576 -0.129 RESID 22 (L): ----- 0.209 ----- -1.228 0.110 -0.104 RESID 23 (R): ----- -0.289 ----- 3.718 -0.809 -0.394 RESID 24 (P): ----- -0.236 ----- 2.459 1.652 ----- RESID 25 (E): ----- -0.242 ----- 2.097 -1.881 -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: 0.367 ppm Count: 24 Average Difference: -0.071 +/- 0.368 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: 1.585 ppm Count: 24 Average Difference: -1.088 +/- 1.178 ppm DATA CS_STAT_INFO CB RMS: 0.990 ppm Count: 24 Average Difference: -0.486 +/- 0.881 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 23 Average Difference: -0.114 +/- 0.535 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.842 -0.231 RESID 2 (S): CA 58.466 58.466 58.213 0.253 RESID 2 (S): CB 65.003 65.003 64.598 0.405 RESID 2 (S): H 8.606 8.606 8.454 0.152 RESID 3 (A): HA 4.354 4.354 4.392 -0.038 RESID 3 (A): CA 54.477 54.477 53.317 1.160 RESID 3 (A): CB 19.356 19.356 19.134 0.222 RESID 3 (A): H 8.654 8.654 8.650 0.004 RESID 4 (L): HA 4.270 4.270 4.833 -0.563 RESID 4 (L): CA 57.815 57.815 56.820 0.995 RESID 4 (L): CB 43.003 43.003 41.941 1.062 RESID 4 (L): H 7.954 7.954 7.955 -0.001 RESID 5 (V): HA 3.879 3.879 3.895 -0.016 RESID 5 (V): CA 65.477 65.477 66.064 -0.587 RESID 5 (V): CB 33.015 33.015 31.224 1.791 RESID 5 (V): H 7.494 7.494 8.103 -0.609 RESID 6 (N): HA 4.634 4.634 4.592 0.042 RESID 6 (N): CA 56.086 56.086 56.608 -0.522 RESID 6 (N): CB 39.008 39.008 38.132 0.876 RESID 6 (N): H 7.994 7.994 8.620 -0.626 RESID 7 (S): HA 4.429 4.429 4.389 0.040 RESID 7 (S): CA 62.214 62.214 62.399 -0.185 RESID 7 (S): CB 64.026 64.026 63.277 0.749 RESID 7 (S): H 8.222 8.222 8.213 0.009 RESID 8 (Y): HA 4.430 4.430 4.298 0.132 RESID 8 (Y): CA 61.958 61.958 61.371 0.587 RESID 8 (Y): CB 38.940 38.940 38.620 0.320 RESID 8 (Y): H 8.191 8.191 8.171 0.020 RESID 9 (L): HA 4.058 4.058 3.846 0.212 RESID 9 (L): CA 58.791 58.791 57.731 1.060 RESID 9 (L): CB 42.528 42.528 41.157 1.371 RESID 9 (L): H 8.306 8.306 7.918 0.388 RESID 10 (W): HA 4.610 4.610 4.447 0.163 RESID 10 (W): CA 61.451 61.451 61.510 -0.058 RESID 10 (W): CB 30.043 30.043 29.322 0.721 RESID 10 (W): H 8.281 8.281 8.826 -0.545 RESID 11 (Q): HA 3.999 3.999 3.094 0.905 RESID 11 (Q): CA 60.083 60.083 59.328 0.755 RESID 11 (Q): CB 29.430 29.430 28.115 1.315 RESID 11 (Q): H 8.275 8.275 8.675 -0.400 RESID 12 (R): HA 4.072 4.072 4.010 0.062 RESID 12 (R): CA 59.855 59.855 59.580 0.275 RESID 12 (R): CB 30.288 30.288 30.190 0.098 RESID 12 (R): H 8.158 8.158 7.523 0.635 RESID 13 (W): HA 4.413 4.413 4.317 0.096 RESID 13 (W): CA 62.193 62.193 60.004 2.189 RESID 13 (W): CB 29.421 29.421 29.103 0.318 RESID 13 (W): H 8.425 8.425 7.903 0.522 RESID 14 (E): HA 3.698 3.698 2.671 1.027 RESID 14 (E): CA 59.978 59.978 58.977 1.001 RESID 14 (E): CB 28.680 28.680 28.744 -0.063 RESID 14 (E): H 8.774 8.774 7.341 1.433 RESID 15 (N): HA 4.495 4.495 4.452 0.043 RESID 15 (N): CA 57.566 57.566 56.349 1.217 RESID 15 (N): CB 40.028 40.028 38.625 1.403 RESID 15 (N): H 8.059 8.059 8.078 -0.019 RESID 16 (W): HA 4.238 4.238 4.269 -0.031 RESID 16 (W): CA 62.245 62.245 60.901 1.344 RESID 16 (W): CB 29.191 29.191 29.274 -0.083 RESID 16 (W): H 8.071 8.071 8.077 -0.006 RESID 17 (F): HA 3.446 3.446 3.031 0.415 RESID 17 (F): CA 62.026 62.026 61.129 0.897 RESID 17 (F): CB 39.605 39.605 38.148 1.457 RESID 17 (F): H 8.768 8.768 7.718 1.050 RESID 18 (W): HA 4.223 4.223 3.841 0.382 RESID 18 (W): CA 60.815 60.815 59.776 1.040 RESID 18 (W): CB 29.900 29.900 29.074 0.826 RESID 18 (W): H 8.456 8.456 8.297 0.159 RESID 19 (N): HA 4.331 4.331 4.393 -0.062 RESID 19 (N): CA 57.260 57.260 56.219 1.041 RESID 19 (N): CB 40.029 40.029 38.722 1.307 RESID 19 (N): H 7.768 7.768 7.783 -0.015 RESID 20 (V): HA 3.728 3.728 4.250 -0.522 RESID 20 (V): CA 65.593 65.593 62.529 3.063 RESID 20 (V): CB 32.363 32.363 32.119 0.244 RESID 20 (V): H 7.983 7.983 6.976 1.007 RESID 21 (T): HA 3.886 3.886 4.170 -0.284 RESID 21 (T): CA 65.003 65.003 63.590 1.413 RESID 21 (T): CB 69.837 69.837 69.974 -0.137 RESID 21 (T): H 7.523 7.523 7.262 0.261 RESID 22 (L): HA 4.311 4.311 4.144 0.167 RESID 22 (L): CA 56.094 56.094 57.030 -0.936 RESID 22 (L): CB 42.641 42.641 42.160 0.481 RESID 22 (L): H 7.598 7.598 8.096 -0.498 RESID 23 (R): HA 4.370 4.370 4.100 0.270 RESID 23 (R): CA 56.977 56.977 55.413 1.564 RESID 23 (R): CB 30.139 30.139 29.155 0.984 RESID 23 (R): H 7.480 7.480 8.335 -0.855 RESID 24 (P): HA 4.391 4.391 4.653 -0.262 RESID 24 (P): CA 65.036 65.036 62.541 2.495 RESID 24 (P): CB 32.233 32.233 32.325 -0.092 RESID 25 (E): HA 4.352 4.352 4.275 0.077 RESID 25 (E): CA 57.150 57.150 57.040 0.110 RESID 25 (E): CB 29.234 29.234 29.471 -0.237 RESID 25 (E): H 8.002 8.002 8.380 -0.378 N HA C CA CB H RESID 3 (A): ----- -0.038 ----- 1.160 0.222 0.004 RESID 4 (L): ----- -0.563 ----- 0.995 1.062 -0.001 RESID 5 (V): ----- -0.016 ----- -0.587 1.791 -0.609 RESID 6 (N): ----- 0.042 ----- -0.522 0.876 -0.626 RESID 7 (S): ----- 0.040 ----- -0.185 0.749 0.009 RESID 8 (Y): ----- 0.132 ----- 0.587 0.320 0.020 RESID 9 (L): ----- 0.212 ----- 1.060 1.371 0.388 RESID 10 (W): ----- 0.163 ----- -0.058 0.721 -0.545 RESID 11 (Q): ----- 0.905 ----- 0.755 1.315 -0.400 RESID 12 (R): ----- 0.062 ----- 0.275 0.098 0.635 RESID 13 (W): ----- 0.096 ----- 2.189 0.318 0.522 RESID 14 (E): ----- 1.027 ----- 1.001 -0.063 1.433 RESID 15 (N): ----- 0.043 ----- 1.217 1.403 -0.019 RESID 16 (W): ----- -0.031 ----- 1.344 -0.083 -0.006 RESID 17 (F): ----- 0.415 ----- 0.897 1.457 1.050 RESID 18 (W): ----- 0.382 ----- 1.040 0.826 0.159 RESID 19 (N): ----- -0.062 ----- 1.041 1.307 -0.015 RESID 20 (V): ----- -0.522 ----- 3.063 0.244 1.007 RESID 21 (T): ----- -0.284 ----- 1.413 -0.137 0.261 RESID 22 (L): ----- 0.167 ----- -0.936 0.481 -0.498 RESID 23 (R): ----- 0.270 ----- 1.564 0.984 -0.855 RESID 24 (P): ----- -0.262 ----- 2.495 -0.092 ----- RESID 25 (E): ----- 0.077 ----- 0.110 -0.237 -0.378 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.365 ppm Count: 24 Average Difference: -0.084 +/- 0.363 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.261 ppm Count: 24 Average Difference: -0.840 +/- 0.960 ppm DATA CS_STAT_INFO CB RMS: 0.867 ppm Count: 24 Average Difference: -0.639 +/- 0.599 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 23 Average Difference: -0.073 +/- 0.577 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.601 0.010 RESID 2 (S): CA 58.466 58.466 58.142 0.324 RESID 2 (S): CB 65.003 65.003 64.091 0.911 RESID 2 (S): H 8.606 8.606 8.579 0.027 RESID 3 (A): HA 4.354 4.354 4.549 -0.195 RESID 3 (A): CA 54.477 54.477 53.070 1.407 RESID 3 (A): CB 19.356 19.356 19.194 0.162 RESID 3 (A): H 8.654 8.654 8.574 0.080 RESID 4 (L): HA 4.270 4.270 4.563 -0.293 RESID 4 (L): CA 57.815 57.815 55.458 2.357 RESID 4 (L): CB 43.003 43.003 40.902 2.101 RESID 4 (L): H 7.954 7.954 8.343 -0.389 RESID 5 (V): HA 3.879 3.879 4.039 -0.160 RESID 5 (V): CA 65.477 65.477 65.209 0.268 RESID 5 (V): CB 33.015 33.015 32.477 0.538 RESID 5 (V): H 7.494 7.494 7.808 -0.314 RESID 6 (N): HA 4.634 4.634 4.459 0.175 RESID 6 (N): CA 56.086 56.086 57.138 -1.052 RESID 6 (N): CB 39.008 39.008 38.644 0.364 RESID 6 (N): H 7.994 7.994 8.545 -0.551 RESID 7 (S): HA 4.429 4.429 4.270 0.159 RESID 7 (S): CA 62.214 62.214 62.017 0.197 RESID 7 (S): CB 64.026 64.026 63.271 0.755 RESID 7 (S): H 8.222 8.222 7.827 0.395 RESID 8 (Y): HA 4.430 4.430 4.358 0.072 RESID 8 (Y): CA 61.958 61.958 60.411 1.547 RESID 8 (Y): CB 38.940 38.940 38.612 0.328 RESID 8 (Y): H 8.191 8.191 7.770 0.421 RESID 9 (L): HA 4.058 4.058 3.690 0.368 RESID 9 (L): CA 58.791 58.791 57.722 1.069 RESID 9 (L): CB 42.528 42.528 41.675 0.853 RESID 9 (L): H 8.306 8.306 8.395 -0.089 RESID 10 (W): HA 4.610 4.610 4.420 0.190 RESID 10 (W): CA 61.451 61.451 60.561 0.890 RESID 10 (W): CB 30.043 30.043 29.345 0.698 RESID 10 (W): H 8.281 8.281 8.352 -0.071 RESID 11 (Q): HA 3.999 3.999 3.678 0.321 RESID 11 (Q): CA 60.083 60.083 59.367 0.716 RESID 11 (Q): CB 29.430 29.430 28.383 1.047 RESID 11 (Q): H 8.275 8.275 7.861 0.414 RESID 12 (R): HA 4.072 4.072 3.975 0.097 RESID 12 (R): CA 59.855 59.855 59.209 0.646 RESID 12 (R): CB 30.288 30.288 29.442 0.846 RESID 12 (R): H 8.158 8.158 7.846 0.312 RESID 13 (W): HA 4.413 4.413 4.284 0.130 RESID 13 (W): CA 62.193 62.193 59.636 2.557 RESID 13 (W): CB 29.421 29.421 29.481 -0.060 RESID 13 (W): H 8.425 8.425 7.561 0.864 RESID 14 (E): HA 3.698 3.698 3.938 -0.240 RESID 14 (E): CA 59.978 59.978 59.559 0.420 RESID 14 (E): CB 28.680 28.680 29.262 -0.582 RESID 14 (E): H 8.774 8.774 7.838 0.936 RESID 15 (N): HA 4.495 4.495 4.585 -0.090 RESID 15 (N): CA 57.566 57.566 57.204 0.362 RESID 15 (N): CB 40.028 40.028 38.767 1.261 RESID 15 (N): H 8.059 8.059 8.700 -0.641 RESID 16 (W): HA 4.238 4.238 4.368 -0.130 RESID 16 (W): CA 62.245 62.245 60.937 1.308 RESID 16 (W): CB 29.191 29.191 29.612 -0.421 RESID 16 (W): H 8.071 8.071 8.059 0.012 RESID 17 (F): HA 3.446 3.446 3.246 0.200 RESID 17 (F): CA 62.026 62.026 61.237 0.789 RESID 17 (F): CB 39.605 39.605 38.457 1.148 RESID 17 (F): H 8.768 8.768 8.075 0.693 RESID 18 (W): HA 4.223 4.223 3.726 0.497 RESID 18 (W): CA 60.815 60.815 59.640 1.175 RESID 18 (W): CB 29.900 29.900 29.087 0.813 RESID 18 (W): H 8.456 8.456 8.714 -0.258 RESID 19 (N): HA 4.331 4.331 4.422 -0.091 RESID 19 (N): CA 57.260 57.260 56.268 0.992 RESID 19 (N): CB 40.029 40.029 38.909 1.120 RESID 19 (N): H 7.768 7.768 7.973 -0.205 RESID 20 (V): HA 3.728 3.728 4.229 -0.501 RESID 20 (V): CA 65.593 65.593 62.407 3.186 RESID 20 (V): CB 32.363 32.363 31.151 1.212 RESID 20 (V): H 7.983 7.983 7.372 0.611 RESID 21 (T): HA 3.886 3.886 4.113 -0.227 RESID 21 (T): CA 65.003 65.003 63.715 1.288 RESID 21 (T): CB 69.837 69.837 69.398 0.439 RESID 21 (T): H 7.523 7.523 6.906 0.617 RESID 22 (L): HA 4.311 4.311 4.140 0.171 RESID 22 (L): CA 56.094 56.094 57.030 -0.936 RESID 22 (L): CB 42.641 42.641 42.704 -0.063 RESID 22 (L): H 7.598 7.598 7.970 -0.372 RESID 23 (R): HA 4.370 4.370 4.603 -0.233 RESID 23 (R): CA 56.977 56.977 54.019 2.958 RESID 23 (R): CB 30.139 30.139 29.055 1.084 RESID 23 (R): H 7.480 7.480 8.013 -0.533 RESID 24 (P): HA 4.391 4.391 4.578 -0.187 RESID 24 (P): CA 65.036 65.036 62.510 2.526 RESID 24 (P): CB 32.233 32.233 32.251 -0.018 RESID 25 (E): HA 4.352 4.352 4.048 0.304 RESID 25 (E): CA 57.150 57.150 57.703 -0.553 RESID 25 (E): CB 29.234 29.234 30.174 -0.940 RESID 25 (E): H 8.002 8.002 8.497 -0.495 N HA C CA CB H RESID 3 (A): ----- -0.195 ----- 1.407 0.162 0.080 RESID 4 (L): ----- -0.293 ----- 2.357 2.101 -0.389 RESID 5 (V): ----- -0.160 ----- 0.268 0.538 -0.314 RESID 6 (N): ----- 0.175 ----- -1.052 0.364 -0.551 RESID 7 (S): ----- 0.159 ----- 0.197 0.755 0.395 RESID 8 (Y): ----- 0.072 ----- 1.547 0.328 0.421 RESID 9 (L): ----- 0.368 ----- 1.069 0.853 -0.089 RESID 10 (W): ----- 0.190 ----- 0.890 0.698 -0.071 RESID 11 (Q): ----- 0.321 ----- 0.716 1.047 0.414 RESID 12 (R): ----- 0.097 ----- 0.646 0.846 0.312 RESID 13 (W): ----- 0.130 ----- 2.557 -0.060 0.864 RESID 14 (E): ----- -0.240 ----- 0.420 -0.582 0.936 RESID 15 (N): ----- -0.090 ----- 0.362 1.261 -0.641 RESID 16 (W): ----- -0.130 ----- 1.308 -0.421 0.012 RESID 17 (F): ----- 0.200 ----- 0.789 1.148 0.693 RESID 18 (W): ----- 0.497 ----- 1.175 0.813 -0.258 RESID 19 (N): ----- -0.091 ----- 0.992 1.120 -0.205 RESID 20 (V): ----- -0.501 ----- 3.186 1.212 0.611 RESID 21 (T): ----- -0.227 ----- 1.288 0.439 0.617 RESID 22 (L): ----- 0.171 ----- -0.936 -0.063 -0.372 RESID 23 (R): ----- -0.233 ----- 2.958 1.084 -0.533 RESID 24 (P): ----- -0.187 ----- 2.526 -0.018 ----- RESID 25 (E): ----- 0.304 ----- -0.553 -0.940 -0.495 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.242 ppm Count: 24 Average Difference: -0.015 +/- 0.247 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: 1.497 ppm Count: 24 Average Difference: -1.018 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 0.877 ppm Count: 24 Average Difference: -0.566 +/- 0.684 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 23 Average Difference: -0.064 +/- 0.483 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.785 -0.174 RESID 2 (S): CA 58.466 58.466 57.223 1.243 RESID 2 (S): CB 65.003 65.003 65.373 -0.370 RESID 2 (S): H 8.606 8.606 8.374 0.232 RESID 3 (A): HA 4.354 4.354 4.608 -0.254 RESID 3 (A): CA 54.477 54.477 53.870 0.607 RESID 3 (A): CB 19.356 19.356 19.223 0.133 RESID 3 (A): H 8.654 8.654 8.613 0.041 RESID 4 (L): HA 4.270 4.270 4.396 -0.126 RESID 4 (L): CA 57.815 57.815 55.859 1.956 RESID 4 (L): CB 43.003 43.003 41.700 1.302 RESID 4 (L): H 7.954 7.954 8.251 -0.297 RESID 5 (V): HA 3.879 3.879 4.251 -0.372 RESID 5 (V): CA 65.477 65.477 63.884 1.593 RESID 5 (V): CB 33.015 33.015 33.637 -0.622 RESID 5 (V): H 7.494 7.494 7.536 -0.042 RESID 6 (N): HA 4.634 4.634 4.554 0.080 RESID 6 (N): CA 56.086 56.086 56.193 -0.107 RESID 6 (N): CB 39.008 39.008 38.349 0.659 RESID 6 (N): H 7.994 7.994 7.876 0.118 RESID 7 (S): HA 4.429 4.429 4.233 0.196 RESID 7 (S): CA 62.214 62.214 62.173 0.041 RESID 7 (S): CB 64.026 64.026 63.198 0.828 RESID 7 (S): H 8.222 8.222 8.065 0.157 RESID 8 (Y): HA 4.430 4.430 4.441 -0.011 RESID 8 (Y): CA 61.958 61.958 60.549 1.409 RESID 8 (Y): CB 38.940 38.940 38.461 0.479 RESID 8 (Y): H 8.191 8.191 7.984 0.207 RESID 9 (L): HA 4.058 4.058 3.470 0.588 RESID 9 (L): CA 58.791 58.791 57.841 0.950 RESID 9 (L): CB 42.528 42.528 41.710 0.818 RESID 9 (L): H 8.306 8.306 7.658 0.648 RESID 10 (W): HA 4.610 4.610 4.358 0.252 RESID 10 (W): CA 61.451 61.451 61.382 0.069 RESID 10 (W): CB 30.043 30.043 29.391 0.652 RESID 10 (W): H 8.281 8.281 8.718 -0.437 RESID 11 (Q): HA 3.999 3.999 3.310 0.689 RESID 11 (Q): CA 60.083 60.083 59.178 0.905 RESID 11 (Q): CB 29.430 29.430 28.167 1.263 RESID 11 (Q): H 8.275 8.275 7.846 0.429 RESID 12 (R): HA 4.072 4.072 3.957 0.116 RESID 12 (R): CA 59.855 59.855 59.113 0.742 RESID 12 (R): CB 30.288 30.288 29.352 0.936 RESID 12 (R): H 8.158 8.158 8.019 0.139 RESID 13 (W): HA 4.413 4.413 4.205 0.208 RESID 13 (W): CA 62.193 62.193 59.606 2.587 RESID 13 (W): CB 29.421 29.421 29.541 -0.120 RESID 13 (W): H 8.425 8.425 7.477 0.948 RESID 14 (E): HA 3.698 3.698 3.632 0.066 RESID 14 (E): CA 59.978 59.978 59.447 0.531 RESID 14 (E): CB 28.680 28.680 29.279 -0.599 RESID 14 (E): H 8.774 8.774 7.706 1.068 RESID 15 (N): HA 4.495 4.495 4.514 -0.019 RESID 15 (N): CA 57.566 57.566 56.622 0.944 RESID 15 (N): CB 40.028 40.028 38.701 1.327 RESID 15 (N): H 8.059 8.059 8.699 -0.640 RESID 16 (W): HA 4.238 4.238 4.319 -0.081 RESID 16 (W): CA 62.245 62.245 60.850 1.395 RESID 16 (W): CB 29.191 29.191 29.576 -0.385 RESID 16 (W): H 8.071 8.071 8.013 0.058 RESID 17 (F): HA 3.446 3.446 3.404 0.042 RESID 17 (F): CA 62.026 62.026 61.229 0.797 RESID 17 (F): CB 39.605 39.605 38.846 0.759 RESID 17 (F): H 8.768 8.768 7.993 0.775 RESID 18 (W): HA 4.223 4.223 4.332 -0.109 RESID 18 (W): CA 60.815 60.815 58.429 2.385 RESID 18 (W): CB 29.900 29.900 29.304 0.596 RESID 18 (W): H 8.456 8.456 8.607 -0.151 RESID 19 (N): HA 4.331 4.331 4.801 -0.470 RESID 19 (N): CA 57.260 57.260 55.363 1.897 RESID 19 (N): CB 40.029 40.029 40.261 -0.232 RESID 19 (N): H 7.768 7.768 7.483 0.285 RESID 20 (V): HA 3.728 3.728 3.934 -0.206 RESID 20 (V): CA 65.593 65.593 64.396 1.197 RESID 20 (V): CB 32.363 32.363 31.779 0.584 RESID 20 (V): H 7.983 7.983 8.064 -0.081 RESID 21 (T): HA 3.886 3.886 3.910 -0.024 RESID 21 (T): CA 65.003 65.003 64.560 0.443 RESID 21 (T): CB 69.837 69.837 68.356 1.481 RESID 21 (T): H 7.523 7.523 7.328 0.195 RESID 22 (L): HA 4.311 4.311 4.222 0.089 RESID 22 (L): CA 56.094 56.094 55.984 0.110 RESID 22 (L): CB 42.641 42.641 42.476 0.165 RESID 22 (L): H 7.598 7.598 7.311 0.287 RESID 23 (R): HA 4.370 4.370 4.061 0.309 RESID 23 (R): CA 56.977 56.977 55.950 1.028 RESID 23 (R): CB 30.139 30.139 28.945 1.194 RESID 23 (R): H 7.480 7.480 8.303 -0.823 RESID 24 (P): HA 4.391 4.391 4.444 -0.053 RESID 24 (P): CA 65.036 65.036 62.609 2.427 RESID 24 (P): CB 32.233 32.233 30.348 1.885 RESID 25 (E): HA 4.352 4.352 3.930 0.422 RESID 25 (E): CA 57.150 57.150 57.421 -0.271 RESID 25 (E): CB 29.234 29.234 29.100 0.134 RESID 25 (E): H 8.002 8.002 8.207 -0.205 N HA C CA CB H RESID 3 (A): ----- -0.254 ----- 0.607 0.133 0.041 RESID 4 (L): ----- -0.126 ----- 1.956 1.302 -0.297 RESID 5 (V): ----- -0.372 ----- 1.593 -0.622 -0.042 RESID 6 (N): ----- 0.080 ----- -0.107 0.659 0.118 RESID 7 (S): ----- 0.196 ----- 0.041 0.828 0.157 RESID 8 (Y): ----- -0.011 ----- 1.409 0.479 0.207 RESID 9 (L): ----- 0.588 ----- 0.950 0.818 0.648 RESID 10 (W): ----- 0.252 ----- 0.069 0.652 -0.437 RESID 11 (Q): ----- 0.689 ----- 0.905 1.263 0.429 RESID 12 (R): ----- 0.116 ----- 0.742 0.936 0.139 RESID 13 (W): ----- 0.208 ----- 2.587 -0.120 0.948 RESID 14 (E): ----- 0.066 ----- 0.531 -0.599 1.068 RESID 15 (N): ----- -0.019 ----- 0.944 1.327 -0.640 RESID 16 (W): ----- -0.081 ----- 1.395 -0.385 0.058 RESID 17 (F): ----- 0.042 ----- 0.797 0.759 0.775 RESID 18 (W): ----- -0.109 ----- 2.385 0.596 -0.151 RESID 19 (N): ----- -0.470 ----- 1.897 -0.232 0.285 RESID 20 (V): ----- -0.206 ----- 1.197 0.584 -0.081 RESID 21 (T): ----- -0.024 ----- 0.443 1.481 0.195 RESID 22 (L): ----- 0.089 ----- 0.110 0.165 0.287 RESID 23 (R): ----- 0.309 ----- 1.028 1.194 -0.823 RESID 24 (P): ----- -0.053 ----- 2.427 1.885 ----- RESID 25 (E): ----- 0.422 ----- -0.271 0.134 -0.205 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 24 Average Difference: -0.048 +/- 0.276 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: 1.306 ppm Count: 24 Average Difference: -1.037 +/- 0.812 ppm DATA CS_STAT_INFO CB RMS: 0.865 ppm Count: 24 Average Difference: -0.536 +/- 0.694 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 23 Average Difference: -0.126 +/- 0.461 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.818 -0.207 RESID 2 (S): CA 58.466 58.466 58.306 0.160 RESID 2 (S): CB 65.003 65.003 65.193 -0.190 RESID 2 (S): H 8.606 8.606 8.505 0.101 RESID 3 (A): HA 4.354 4.354 4.574 -0.220 RESID 3 (A): CA 54.477 54.477 53.333 1.144 RESID 3 (A): CB 19.356 19.356 19.166 0.190 RESID 3 (A): H 8.654 8.654 8.702 -0.048 RESID 4 (L): HA 4.270 4.270 4.514 -0.244 RESID 4 (L): CA 57.815 57.815 55.928 1.887 RESID 4 (L): CB 43.003 43.003 42.490 0.513 RESID 4 (L): H 7.954 7.954 7.951 0.003 RESID 5 (V): HA 3.879 3.879 4.253 -0.374 RESID 5 (V): CA 65.477 65.477 64.327 1.150 RESID 5 (V): CB 33.015 33.015 32.803 0.212 RESID 5 (V): H 7.494 7.494 7.855 -0.361 RESID 6 (N): HA 4.634 4.634 4.465 0.169 RESID 6 (N): CA 56.086 56.086 56.979 -0.893 RESID 6 (N): CB 39.008 39.008 38.270 0.738 RESID 6 (N): H 7.994 7.994 8.285 -0.291 RESID 7 (S): HA 4.429 4.429 4.313 0.116 RESID 7 (S): CA 62.214 62.214 61.937 0.277 RESID 7 (S): CB 64.026 64.026 63.266 0.760 RESID 7 (S): H 8.222 8.222 8.225 -0.003 RESID 8 (Y): HA 4.430 4.430 4.390 0.040 RESID 8 (Y): CA 61.958 61.958 60.562 1.396 RESID 8 (Y): CB 38.940 38.940 38.326 0.614 RESID 8 (Y): H 8.191 8.191 8.233 -0.042 RESID 9 (L): HA 4.058 4.058 3.633 0.425 RESID 9 (L): CA 58.791 58.791 58.542 0.249 RESID 9 (L): CB 42.528 42.528 40.922 1.607 RESID 9 (L): H 8.306 8.306 8.401 -0.095 RESID 10 (W): HA 4.610 4.610 4.519 0.091 RESID 10 (W): CA 61.451 61.451 60.715 0.736 RESID 10 (W): CB 30.043 30.043 29.584 0.459 RESID 10 (W): H 8.281 8.281 7.963 0.318 RESID 11 (Q): HA 3.999 3.999 3.357 0.642 RESID 11 (Q): CA 60.083 60.083 59.444 0.639 RESID 11 (Q): CB 29.430 29.430 28.343 1.087 RESID 11 (Q): H 8.275 8.275 8.237 0.038 RESID 12 (R): HA 4.072 4.072 3.975 0.097 RESID 12 (R): CA 59.855 59.855 59.495 0.360 RESID 12 (R): CB 30.288 30.288 29.502 0.787 RESID 12 (R): H 8.158 8.158 8.154 0.004 RESID 13 (W): HA 4.413 4.413 4.216 0.197 RESID 13 (W): CA 62.193 62.193 59.500 2.693 RESID 13 (W): CB 29.421 29.421 29.525 -0.104 RESID 13 (W): H 8.425 8.425 7.315 1.110 RESID 14 (E): HA 3.698 3.698 3.684 0.014 RESID 14 (E): CA 59.978 59.978 59.424 0.554 RESID 14 (E): CB 28.680 28.680 29.082 -0.402 RESID 14 (E): H 8.774 8.774 7.735 1.039 RESID 15 (N): HA 4.495 4.495 4.559 -0.064 RESID 15 (N): CA 57.566 57.566 57.270 0.296 RESID 15 (N): CB 40.028 40.028 38.694 1.334 RESID 15 (N): H 8.059 8.059 8.815 -0.756 RESID 16 (W): HA 4.238 4.238 4.399 -0.161 RESID 16 (W): CA 62.245 62.245 60.782 1.463 RESID 16 (W): CB 29.191 29.191 29.574 -0.383 RESID 16 (W): H 8.071 8.071 7.986 0.085 RESID 17 (F): HA 3.446 3.446 3.060 0.386 RESID 17 (F): CA 62.026 62.026 61.594 0.432 RESID 17 (F): CB 39.605 39.605 38.539 1.066 RESID 17 (F): H 8.768 8.768 7.950 0.818 RESID 18 (W): HA 4.223 4.223 4.031 0.192 RESID 18 (W): CA 60.815 60.815 59.049 1.766 RESID 18 (W): CB 29.900 29.900 29.466 0.434 RESID 18 (W): H 8.456 8.456 8.665 -0.209 RESID 19 (N): HA 4.331 4.331 4.465 -0.134 RESID 19 (N): CA 57.260 57.260 56.546 0.714 RESID 19 (N): CB 40.029 40.029 38.716 1.313 RESID 19 (N): H 7.768 7.768 8.253 -0.485 RESID 20 (V): HA 3.728 3.728 3.690 0.038 RESID 20 (V): CA 65.593 65.593 65.384 0.209 RESID 20 (V): CB 32.363 32.363 31.735 0.628 RESID 20 (V): H 7.983 7.983 8.135 -0.152 RESID 21 (T): HA 3.886 3.886 3.976 -0.090 RESID 21 (T): CA 65.003 65.003 65.307 -0.304 RESID 21 (T): CB 69.837 69.837 68.818 1.019 RESID 21 (T): H 7.523 7.523 7.375 0.148 RESID 22 (L): HA 4.311 4.311 4.385 -0.074 RESID 22 (L): CA 56.094 56.094 54.969 1.125 RESID 22 (L): CB 42.641 42.641 42.822 -0.181 RESID 22 (L): H 7.598 7.598 7.895 -0.297 RESID 23 (R): HA 4.370 4.370 4.206 0.164 RESID 23 (R): CA 56.977 56.977 55.733 1.244 RESID 23 (R): CB 30.139 30.139 28.979 1.160 RESID 23 (R): H 7.480 7.480 7.415 0.065 RESID 24 (P): HA 4.391 4.391 4.650 -0.259 RESID 24 (P): CA 65.036 65.036 62.758 2.278 RESID 24 (P): CB 32.233 32.233 32.725 -0.492 RESID 25 (E): HA 4.352 4.352 4.349 0.003 RESID 25 (E): CA 57.150 57.150 56.963 0.187 RESID 25 (E): CB 29.234 29.234 30.181 -0.947 RESID 25 (E): H 8.002 8.002 8.602 -0.600 N HA C CA CB H RESID 3 (A): ----- -0.220 ----- 1.144 0.190 -0.048 RESID 4 (L): ----- -0.244 ----- 1.887 0.513 0.003 RESID 5 (V): ----- -0.374 ----- 1.150 0.212 -0.361 RESID 6 (N): ----- 0.169 ----- -0.893 0.738 -0.291 RESID 7 (S): ----- 0.116 ----- 0.277 0.760 -0.003 RESID 8 (Y): ----- 0.040 ----- 1.396 0.614 -0.042 RESID 9 (L): ----- 0.425 ----- 0.249 1.607 -0.095 RESID 10 (W): ----- 0.091 ----- 0.736 0.459 0.318 RESID 11 (Q): ----- 0.642 ----- 0.639 1.087 0.038 RESID 12 (R): ----- 0.097 ----- 0.360 0.787 0.004 RESID 13 (W): ----- 0.197 ----- 2.693 -0.104 1.110 RESID 14 (E): ----- 0.014 ----- 0.554 -0.402 1.039 RESID 15 (N): ----- -0.064 ----- 0.296 1.334 -0.756 RESID 16 (W): ----- -0.161 ----- 1.463 -0.383 0.085 RESID 17 (F): ----- 0.386 ----- 0.432 1.066 0.818 RESID 18 (W): ----- 0.192 ----- 1.766 0.434 -0.209 RESID 19 (N): ----- -0.134 ----- 0.714 1.313 -0.485 RESID 20 (V): ----- 0.038 ----- 0.209 0.628 -0.152 RESID 21 (T): ----- -0.090 ----- -0.304 1.019 0.148 RESID 22 (L): ----- -0.074 ----- 1.125 -0.181 -0.297 RESID 23 (R): ----- 0.164 ----- 1.244 1.160 0.065 RESID 24 (P): ----- -0.259 ----- 2.278 -0.492 ----- RESID 25 (E): ----- 0.003 ----- 0.187 -0.947 -0.600 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.235 ppm Count: 24 Average Difference: -0.031 +/- 0.238 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: 1.154 ppm Count: 24 Average Difference: -0.823 +/- 0.826 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 24 Average Difference: -0.468 +/- 0.670 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 23 Average Difference: -0.017 +/- 0.461 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.891 -0.280 RESID 2 (S): CA 58.466 58.466 57.184 1.282 RESID 2 (S): CB 65.003 65.003 64.662 0.341 RESID 2 (S): H 8.606 8.606 8.797 -0.191 RESID 3 (A): HA 4.354 4.354 4.525 -0.171 RESID 3 (A): CA 54.477 54.477 54.006 0.471 RESID 3 (A): CB 19.356 19.356 18.931 0.425 RESID 3 (A): H 8.654 8.654 8.499 0.155 RESID 4 (L): HA 4.270 4.270 4.500 -0.230 RESID 4 (L): CA 57.815 57.815 55.336 2.479 RESID 4 (L): CB 43.003 43.003 42.510 0.493 RESID 4 (L): H 7.954 7.954 8.156 -0.202 RESID 5 (V): HA 3.879 3.879 4.190 -0.311 RESID 5 (V): CA 65.477 65.477 63.651 1.826 RESID 5 (V): CB 33.015 33.015 33.013 0.002 RESID 5 (V): H 7.494 7.494 7.634 -0.140 RESID 6 (N): HA 4.634 4.634 4.533 0.101 RESID 6 (N): CA 56.086 56.086 56.952 -0.866 RESID 6 (N): CB 39.008 39.008 38.314 0.694 RESID 6 (N): H 7.994 7.994 8.273 -0.279 RESID 7 (S): HA 4.429 4.429 4.368 0.061 RESID 7 (S): CA 62.214 62.214 62.391 -0.177 RESID 7 (S): CB 64.026 64.026 63.326 0.700 RESID 7 (S): H 8.222 8.222 8.361 -0.139 RESID 8 (Y): HA 4.430 4.430 4.419 0.011 RESID 8 (Y): CA 61.958 61.958 60.915 1.043 RESID 8 (Y): CB 38.940 38.940 38.456 0.484 RESID 8 (Y): H 8.191 8.191 7.704 0.487 RESID 9 (L): HA 4.058 4.058 3.683 0.375 RESID 9 (L): CA 58.791 58.791 58.182 0.609 RESID 9 (L): CB 42.528 42.528 40.956 1.571 RESID 9 (L): H 8.306 8.306 7.801 0.505 RESID 10 (W): HA 4.610 4.610 4.324 0.286 RESID 10 (W): CA 61.451 61.451 60.872 0.579 RESID 10 (W): CB 30.043 30.043 29.400 0.643 RESID 10 (W): H 8.281 8.281 8.854 -0.573 RESID 11 (Q): HA 3.999 3.999 3.284 0.715 RESID 11 (Q): CA 60.083 60.083 59.141 0.943 RESID 11 (Q): CB 29.430 29.430 28.078 1.352 RESID 11 (Q): H 8.275 8.275 8.112 0.163 RESID 12 (R): HA 4.072 4.072 4.025 0.047 RESID 12 (R): CA 59.855 59.855 58.821 1.034 RESID 12 (R): CB 30.288 30.288 29.496 0.792 RESID 12 (R): H 8.158 8.158 8.053 0.105 RESID 13 (W): HA 4.413 4.413 4.356 0.057 RESID 13 (W): CA 62.193 62.193 59.094 3.099 RESID 13 (W): CB 29.421 29.421 29.986 -0.565 RESID 13 (W): H 8.425 8.425 7.530 0.895 RESID 14 (E): HA 3.698 3.698 3.601 0.097 RESID 14 (E): CA 59.978 59.978 59.626 0.352 RESID 14 (E): CB 28.680 28.680 29.115 -0.435 RESID 14 (E): H 8.774 8.774 7.630 1.144 RESID 15 (N): HA 4.495 4.495 4.513 -0.019 RESID 15 (N): CA 57.566 57.566 56.837 0.729 RESID 15 (N): CB 40.028 40.028 38.714 1.314 RESID 15 (N): H 8.059 8.059 8.746 -0.687 RESID 16 (W): HA 4.238 4.238 4.349 -0.111 RESID 16 (W): CA 62.245 62.245 60.628 1.617 RESID 16 (W): CB 29.191 29.191 29.425 -0.234 RESID 16 (W): H 8.071 8.071 7.650 0.421 RESID 17 (F): HA 3.446 3.446 3.019 0.427 RESID 17 (F): CA 62.026 62.026 61.760 0.266 RESID 17 (F): CB 39.605 39.605 38.346 1.259 RESID 17 (F): H 8.768 8.768 7.718 1.050 RESID 18 (W): HA 4.223 4.223 3.916 0.307 RESID 18 (W): CA 60.815 60.815 59.587 1.228 RESID 18 (W): CB 29.900 29.900 28.925 0.975 RESID 18 (W): H 8.456 8.456 8.469 -0.013 RESID 19 (N): HA 4.331 4.331 4.359 -0.028 RESID 19 (N): CA 57.260 57.260 56.763 0.497 RESID 19 (N): CB 40.029 40.029 38.769 1.260 RESID 19 (N): H 7.768 7.768 8.100 -0.332 RESID 20 (V): HA 3.728 3.728 3.976 -0.248 RESID 20 (V): CA 65.593 65.593 64.547 1.046 RESID 20 (V): CB 32.363 32.363 31.753 0.610 RESID 20 (V): H 7.983 7.983 7.283 0.700 RESID 21 (T): HA 3.886 3.886 3.840 0.046 RESID 21 (T): CA 65.003 65.003 66.042 -1.039 RESID 21 (T): CB 69.837 69.837 68.780 1.057 RESID 21 (T): H 7.523 7.523 7.768 -0.245 RESID 22 (L): HA 4.311 4.311 4.219 0.092 RESID 22 (L): CA 56.094 56.094 56.634 -0.540 RESID 22 (L): CB 42.641 42.641 42.694 -0.053 RESID 22 (L): H 7.598 7.598 7.928 -0.330 RESID 23 (R): HA 4.370 4.370 4.618 -0.248 RESID 23 (R): CA 56.977 56.977 53.508 3.469 RESID 23 (R): CB 30.139 30.139 32.070 -1.931 RESID 23 (R): H 7.480 7.480 7.793 -0.313 RESID 24 (P): HA 4.391 4.391 4.728 -0.337 RESID 24 (P): CA 65.036 65.036 62.585 2.451 RESID 24 (P): CB 32.233 32.233 32.809 -0.576 RESID 25 (E): HA 4.352 4.352 4.200 0.152 RESID 25 (E): CA 57.150 57.150 57.581 -0.431 RESID 25 (E): CB 29.234 29.234 30.349 -1.115 RESID 25 (E): H 8.002 8.002 8.870 -0.868 N HA C CA CB H RESID 3 (A): ----- -0.171 ----- 0.471 0.425 0.155 RESID 4 (L): ----- -0.230 ----- 2.479 0.493 -0.202 RESID 5 (V): ----- -0.311 ----- 1.826 0.002 -0.140 RESID 6 (N): ----- 0.101 ----- -0.866 0.694 -0.279 RESID 7 (S): ----- 0.061 ----- -0.177 0.700 -0.139 RESID 8 (Y): ----- 0.011 ----- 1.043 0.484 0.487 RESID 9 (L): ----- 0.375 ----- 0.609 1.571 0.505 RESID 10 (W): ----- 0.286 ----- 0.579 0.643 -0.573 RESID 11 (Q): ----- 0.715 ----- 0.943 1.352 0.163 RESID 12 (R): ----- 0.047 ----- 1.034 0.792 0.105 RESID 13 (W): ----- 0.057 ----- 3.099 -0.565 0.895 RESID 14 (E): ----- 0.097 ----- 0.352 -0.435 1.144 RESID 15 (N): ----- -0.019 ----- 0.729 1.314 -0.687 RESID 16 (W): ----- -0.111 ----- 1.617 -0.234 0.421 RESID 17 (F): ----- 0.427 ----- 0.266 1.259 1.050 RESID 18 (W): ----- 0.307 ----- 1.228 0.975 -0.013 RESID 19 (N): ----- -0.028 ----- 0.497 1.260 -0.332 RESID 20 (V): ----- -0.248 ----- 1.046 0.610 0.700 RESID 21 (T): ----- 0.046 ----- -1.039 1.057 -0.245 RESID 22 (L): ----- 0.092 ----- -0.540 -0.053 -0.330 RESID 23 (R): ----- -0.248 ----- 3.469 -1.931 -0.313 RESID 24 (P): ----- -0.337 ----- 2.451 -0.576 ----- RESID 25 (E): ----- 0.152 ----- -0.431 -1.115 -0.868 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 24 Average Difference: -0.033 +/- 0.260 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: 1.462 ppm Count: 24 Average Difference: -0.915 +/- 1.164 ppm DATA CS_STAT_INFO CB RMS: 0.919 ppm Count: 24 Average Difference: -0.378 +/- 0.856 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 23 Average Difference: -0.057 +/- 0.543 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.846 -0.235 RESID 2 (S): CA 58.466 58.466 58.087 0.379 RESID 2 (S): CB 65.003 65.003 64.678 0.325 RESID 2 (S): H 8.606 8.606 8.235 0.371 RESID 3 (A): HA 4.354 4.354 4.500 -0.145 RESID 3 (A): CA 54.477 54.477 53.091 1.386 RESID 3 (A): CB 19.356 19.356 18.928 0.428 RESID 3 (A): H 8.654 8.654 8.642 0.012 RESID 4 (L): HA 4.270 4.270 4.387 -0.117 RESID 4 (L): CA 57.815 57.815 56.591 1.224 RESID 4 (L): CB 43.003 43.003 42.000 1.003 RESID 4 (L): H 7.954 7.954 8.106 -0.152 RESID 5 (V): HA 3.879 3.879 3.845 0.034 RESID 5 (V): CA 65.477 65.477 65.987 -0.511 RESID 5 (V): CB 33.015 33.015 31.088 1.927 RESID 5 (V): H 7.494 7.494 8.266 -0.772 RESID 6 (N): HA 4.634 4.634 4.615 0.019 RESID 6 (N): CA 56.086 56.086 56.540 -0.454 RESID 6 (N): CB 39.008 39.008 37.954 1.054 RESID 6 (N): H 7.994 7.994 8.744 -0.750 RESID 7 (S): HA 4.429 4.429 4.437 -0.008 RESID 7 (S): CA 62.214 62.214 62.526 -0.312 RESID 7 (S): CB 64.026 64.026 63.050 0.976 RESID 7 (S): H 8.222 8.222 7.604 0.618 RESID 8 (Y): HA 4.430 4.430 4.285 0.145 RESID 8 (Y): CA 61.958 61.958 61.338 0.620 RESID 8 (Y): CB 38.940 38.940 38.464 0.476 RESID 8 (Y): H 8.191 8.191 7.947 0.244 RESID 9 (L): HA 4.058 4.058 3.603 0.455 RESID 9 (L): CA 58.791 58.791 58.403 0.388 RESID 9 (L): CB 42.528 42.528 40.826 1.702 RESID 9 (L): H 8.306 8.306 8.550 -0.244 RESID 10 (W): HA 4.610 4.610 4.400 0.210 RESID 10 (W): CA 61.451 61.451 61.121 0.330 RESID 10 (W): CB 30.043 30.043 29.334 0.709 RESID 10 (W): H 8.281 8.281 8.844 -0.563 RESID 11 (Q): HA 3.999 3.999 3.499 0.500 RESID 11 (Q): CA 60.083 60.083 58.984 1.099 RESID 11 (Q): CB 29.430 29.430 27.929 1.501 RESID 11 (Q): H 8.275 8.275 8.346 -0.071 RESID 12 (R): HA 4.072 4.072 3.991 0.081 RESID 12 (R): CA 59.855 59.855 59.154 0.701 RESID 12 (R): CB 30.288 30.288 29.584 0.704 RESID 12 (R): H 8.158 8.158 8.262 -0.104 RESID 13 (W): HA 4.413 4.413 4.298 0.115 RESID 13 (W): CA 62.193 62.193 59.761 2.432 RESID 13 (W): CB 29.421 29.421 29.671 -0.250 RESID 13 (W): H 8.425 8.425 7.598 0.827 RESID 14 (E): HA 3.698 3.698 4.047 -0.349 RESID 14 (E): CA 59.978 59.978 59.563 0.415 RESID 14 (E): CB 28.680 28.680 29.493 -0.813 RESID 14 (E): H 8.774 8.774 7.765 1.009 RESID 15 (N): HA 4.495 4.495 4.632 -0.137 RESID 15 (N): CA 57.566 57.566 57.048 0.518 RESID 15 (N): CB 40.028 40.028 38.812 1.216 RESID 15 (N): H 8.059 8.059 8.848 -0.789 RESID 16 (W): HA 4.238 4.238 4.305 -0.067 RESID 16 (W): CA 62.245 62.245 61.189 1.056 RESID 16 (W): CB 29.191 29.191 29.366 -0.176 RESID 16 (W): H 8.071 8.071 8.073 -0.002 RESID 17 (F): HA 3.446 3.446 3.162 0.284 RESID 17 (F): CA 62.026 62.026 61.175 0.851 RESID 17 (F): CB 39.605 39.605 38.414 1.191 RESID 17 (F): H 8.768 8.768 7.717 1.051 RESID 18 (W): HA 4.223 4.223 3.796 0.427 RESID 18 (W): CA 60.815 60.815 59.924 0.891 RESID 18 (W): CB 29.900 29.900 28.992 0.908 RESID 18 (W): H 8.456 8.456 8.310 0.146 RESID 19 (N): HA 4.331 4.331 4.481 -0.150 RESID 19 (N): CA 57.260 57.260 56.006 1.254 RESID 19 (N): CB 40.029 40.029 38.404 1.625 RESID 19 (N): H 7.768 7.768 7.990 -0.222 RESID 20 (V): HA 3.728 3.728 4.116 -0.388 RESID 20 (V): CA 65.593 65.593 63.786 1.806 RESID 20 (V): CB 32.363 32.363 31.581 0.782 RESID 20 (V): H 7.983 7.983 7.474 0.509 RESID 21 (T): HA 3.886 3.886 4.004 -0.118 RESID 21 (T): CA 65.003 65.003 64.600 0.403 RESID 21 (T): CB 69.837 69.837 69.285 0.552 RESID 21 (T): H 7.523 7.523 7.450 0.073 RESID 22 (L): HA 4.311 4.311 4.395 -0.084 RESID 22 (L): CA 56.094 56.094 56.151 -0.057 RESID 22 (L): CB 42.641 42.641 43.399 -0.758 RESID 22 (L): H 7.598 7.598 7.906 -0.308 RESID 23 (R): HA 4.370 4.370 4.577 -0.207 RESID 23 (R): CA 56.977 56.977 54.065 2.912 RESID 23 (R): CB 30.139 30.139 32.517 -2.378 RESID 23 (R): H 7.480 7.480 8.170 -0.690 RESID 24 (P): HA 4.391 4.391 4.682 -0.291 RESID 24 (P): CA 65.036 65.036 62.772 2.264 RESID 24 (P): CB 32.233 32.233 32.736 -0.503 RESID 25 (E): HA 4.352 4.352 4.426 -0.074 RESID 25 (E): CA 57.150 57.150 57.054 0.096 RESID 25 (E): CB 29.234 29.234 30.343 -1.109 RESID 25 (E): H 8.002 8.002 8.621 -0.619 N HA C CA CB H RESID 3 (A): ----- -0.145 ----- 1.386 0.428 0.012 RESID 4 (L): ----- -0.117 ----- 1.224 1.003 -0.152 RESID 5 (V): ----- 0.034 ----- -0.511 1.927 -0.772 RESID 6 (N): ----- 0.019 ----- -0.454 1.054 -0.750 RESID 7 (S): ----- -0.008 ----- -0.312 0.976 0.618 RESID 8 (Y): ----- 0.145 ----- 0.620 0.476 0.244 RESID 9 (L): ----- 0.455 ----- 0.388 1.702 -0.244 RESID 10 (W): ----- 0.210 ----- 0.330 0.709 -0.563 RESID 11 (Q): ----- 0.500 ----- 1.099 1.501 -0.071 RESID 12 (R): ----- 0.081 ----- 0.701 0.704 -0.104 RESID 13 (W): ----- 0.115 ----- 2.432 -0.250 0.827 RESID 14 (E): ----- -0.349 ----- 0.415 -0.813 1.009 RESID 15 (N): ----- -0.137 ----- 0.518 1.216 -0.789 RESID 16 (W): ----- -0.067 ----- 1.056 -0.176 -0.002 RESID 17 (F): ----- 0.284 ----- 0.851 1.191 1.051 RESID 18 (W): ----- 0.427 ----- 0.891 0.908 0.146 RESID 19 (N): ----- -0.150 ----- 1.254 1.625 -0.222 RESID 20 (V): ----- -0.388 ----- 1.806 0.782 0.509 RESID 21 (T): ----- -0.118 ----- 0.403 0.552 0.073 RESID 22 (L): ----- -0.084 ----- -0.057 -0.758 -0.308 RESID 23 (R): ----- -0.207 ----- 2.912 -2.378 -0.690 RESID 24 (P): ----- -0.291 ----- 2.264 -0.503 ----- RESID 25 (E): ----- -0.074 ----- 0.096 -1.109 -0.619 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.239 ppm Count: 24 Average Difference: 0.004 +/- 0.244 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: 1.192 ppm Count: 24 Average Difference: -0.821 +/- 0.883 ppm DATA CS_STAT_INFO CB RMS: 1.103 ppm Count: 24 Average Difference: -0.462 +/- 1.023 ppm DATA CS_STAT_INFO HN RMS: 0.547 ppm Count: 23 Average Difference: 0.018 +/- 0.559 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.620 -0.009 RESID 2 (S): CA 58.466 58.466 58.273 0.193 RESID 2 (S): CB 65.003 65.003 64.116 0.887 RESID 2 (S): H 8.606 8.606 8.603 0.003 RESID 3 (A): HA 4.354 4.354 4.584 -0.230 RESID 3 (A): CA 54.477 54.477 53.042 1.435 RESID 3 (A): CB 19.356 19.356 19.219 0.137 RESID 3 (A): H 8.654 8.654 8.594 0.060 RESID 4 (L): HA 4.270 4.270 4.415 -0.145 RESID 4 (L): CA 57.815 57.815 55.886 1.929 RESID 4 (L): CB 43.003 43.003 41.871 1.132 RESID 4 (L): H 7.954 7.954 8.094 -0.140 RESID 5 (V): HA 3.879 3.879 4.283 -0.404 RESID 5 (V): CA 65.477 65.477 64.673 0.804 RESID 5 (V): CB 33.015 33.015 32.668 0.347 RESID 5 (V): H 7.494 7.494 7.750 -0.256 RESID 6 (N): HA 4.634 4.634 4.699 -0.065 RESID 6 (N): CA 56.086 56.086 56.222 -0.136 RESID 6 (N): CB 39.008 39.008 39.031 -0.023 RESID 6 (N): H 7.994 7.994 8.105 -0.111 RESID 7 (S): HA 4.429 4.429 4.231 0.198 RESID 7 (S): CA 62.214 62.214 62.201 0.013 RESID 7 (S): CB 64.026 64.026 63.377 0.649 RESID 7 (S): H 8.222 8.222 7.768 0.454 RESID 8 (Y): HA 4.430 4.430 4.366 0.064 RESID 8 (Y): CA 61.958 61.958 60.278 1.680 RESID 8 (Y): CB 38.940 38.940 38.034 0.906 RESID 8 (Y): H 8.191 8.191 8.541 -0.350 RESID 9 (L): HA 4.058 4.058 3.381 0.677 RESID 9 (L): CA 58.791 58.791 57.498 1.293 RESID 9 (L): CB 42.528 42.528 41.387 1.141 RESID 9 (L): H 8.306 8.306 7.269 1.037 RESID 10 (W): HA 4.610 4.610 4.152 0.458 RESID 10 (W): CA 61.451 61.451 59.570 1.881 RESID 10 (W): CB 30.043 30.043 29.792 0.251 RESID 10 (W): H 8.281 8.281 8.284 -0.003 RESID 11 (Q): HA 3.999 3.999 3.714 0.285 RESID 11 (Q): CA 60.083 60.083 59.836 0.247 RESID 11 (Q): CB 29.430 29.430 28.489 0.941 RESID 11 (Q): H 8.275 8.275 7.971 0.304 RESID 12 (R): HA 4.072 4.072 3.966 0.105 RESID 12 (R): CA 59.855 59.855 59.581 0.274 RESID 12 (R): CB 30.288 30.288 29.780 0.508 RESID 12 (R): H 8.158 8.158 7.670 0.488 RESID 13 (W): HA 4.413 4.413 4.249 0.164 RESID 13 (W): CA 62.193 62.193 59.737 2.455 RESID 13 (W): CB 29.421 29.421 29.709 -0.288 RESID 13 (W): H 8.425 8.425 7.544 0.881 RESID 14 (E): HA 3.698 3.698 3.659 0.039 RESID 14 (E): CA 59.978 59.978 59.506 0.472 RESID 14 (E): CB 28.680 28.680 29.172 -0.492 RESID 14 (E): H 8.774 8.774 7.478 1.296 RESID 15 (N): HA 4.495 4.495 4.562 -0.067 RESID 15 (N): CA 57.566 57.566 56.774 0.792 RESID 15 (N): CB 40.028 40.028 38.725 1.302 RESID 15 (N): H 8.059 8.059 8.798 -0.739 RESID 16 (W): HA 4.238 4.238 4.330 -0.092 RESID 16 (W): CA 62.245 62.245 61.052 1.193 RESID 16 (W): CB 29.191 29.191 29.459 -0.268 RESID 16 (W): H 8.071 8.071 7.976 0.095 RESID 17 (F): HA 3.446 3.446 3.057 0.389 RESID 17 (F): CA 62.026 62.026 61.310 0.716 RESID 17 (F): CB 39.605 39.605 38.499 1.106 RESID 17 (F): H 8.768 8.768 7.799 0.969 RESID 18 (W): HA 4.223 4.223 4.005 0.218 RESID 18 (W): CA 60.815 60.815 59.116 1.699 RESID 18 (W): CB 29.900 29.900 29.147 0.753 RESID 18 (W): H 8.456 8.456 8.589 -0.133 RESID 19 (N): HA 4.331 4.331 4.493 -0.162 RESID 19 (N): CA 57.260 57.260 56.488 0.772 RESID 19 (N): CB 40.029 40.029 38.837 1.192 RESID 19 (N): H 7.768 7.768 7.989 -0.221 RESID 20 (V): HA 3.728 3.728 4.049 -0.321 RESID 20 (V): CA 65.593 65.593 64.923 0.670 RESID 20 (V): CB 32.363 32.363 31.408 0.955 RESID 20 (V): H 7.983 7.983 7.751 0.232 RESID 21 (T): HA 3.886 3.886 3.913 -0.027 RESID 21 (T): CA 65.003 65.003 65.208 -0.205 RESID 21 (T): CB 69.837 69.837 68.911 0.926 RESID 21 (T): H 7.523 7.523 7.816 -0.293 RESID 22 (L): HA 4.311 4.311 4.327 -0.016 RESID 22 (L): CA 56.094 56.094 54.868 1.226 RESID 22 (L): CB 42.641 42.641 42.983 -0.342 RESID 22 (L): H 7.598 7.598 7.580 0.018 RESID 23 (R): HA 4.370 4.370 4.099 0.271 RESID 23 (R): CA 56.977 56.977 55.496 1.480 RESID 23 (R): CB 30.139 30.139 28.989 1.150 RESID 23 (R): H 7.480 7.480 7.488 -0.008 RESID 24 (P): HA 4.391 4.391 4.465 -0.074 RESID 24 (P): CA 65.036 65.036 63.075 1.961 RESID 24 (P): CB 32.233 32.233 31.738 0.495 RESID 25 (E): HA 4.352 4.352 3.840 0.512 RESID 25 (E): CA 57.150 57.150 56.696 0.454 RESID 25 (E): CB 29.234 29.234 29.094 0.140 RESID 25 (E): H 8.002 8.002 8.745 -0.743 N HA C CA CB H RESID 3 (A): ----- -0.230 ----- 1.435 0.137 0.060 RESID 4 (L): ----- -0.145 ----- 1.929 1.132 -0.140 RESID 5 (V): ----- -0.404 ----- 0.804 0.347 -0.256 RESID 6 (N): ----- -0.065 ----- -0.136 -0.023 -0.111 RESID 7 (S): ----- 0.198 ----- 0.013 0.649 0.454 RESID 8 (Y): ----- 0.064 ----- 1.680 0.906 -0.350 RESID 9 (L): ----- 0.677 ----- 1.293 1.141 1.037 RESID 10 (W): ----- 0.458 ----- 1.881 0.251 -0.003 RESID 11 (Q): ----- 0.285 ----- 0.247 0.941 0.304 RESID 12 (R): ----- 0.105 ----- 0.274 0.508 0.488 RESID 13 (W): ----- 0.164 ----- 2.455 -0.288 0.881 RESID 14 (E): ----- 0.039 ----- 0.472 -0.492 1.296 RESID 15 (N): ----- -0.067 ----- 0.792 1.302 -0.739 RESID 16 (W): ----- -0.092 ----- 1.193 -0.268 0.095 RESID 17 (F): ----- 0.389 ----- 0.716 1.106 0.969 RESID 18 (W): ----- 0.218 ----- 1.699 0.753 -0.133 RESID 19 (N): ----- -0.162 ----- 0.772 1.192 -0.221 RESID 20 (V): ----- -0.321 ----- 0.670 0.955 0.232 RESID 21 (T): ----- -0.027 ----- -0.205 0.926 -0.293 RESID 22 (L): ----- -0.016 ----- 1.226 -0.342 0.018 RESID 23 (R): ----- 0.271 ----- 1.480 1.150 -0.008 RESID 24 (P): ----- -0.074 ----- 1.961 0.495 ----- RESID 25 (E): ----- 0.512 ----- 0.454 0.140 -0.743 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 24 Average Difference: -0.074 +/- 0.266 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: 1.211 ppm Count: 24 Average Difference: -0.971 +/- 0.739 ppm DATA CS_STAT_INFO CB RMS: 0.784 ppm Count: 24 Average Difference: -0.563 +/- 0.557 ppm DATA CS_STAT_INFO HN RMS: 0.534 ppm Count: 23 Average Difference: -0.124 +/- 0.531 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.809 -0.198 RESID 2 (S): CA 58.466 58.466 57.480 0.986 RESID 2 (S): CB 65.003 65.003 66.413 -1.410 RESID 2 (S): H 8.606 8.606 8.176 0.430 RESID 3 (A): HA 4.354 4.354 4.221 0.133 RESID 3 (A): CA 54.477 54.477 54.785 -0.308 RESID 3 (A): CB 19.356 19.356 18.812 0.544 RESID 3 (A): H 8.654 8.654 8.803 -0.149 RESID 4 (L): HA 4.270 4.270 4.202 0.068 RESID 4 (L): CA 57.815 57.815 57.190 0.625 RESID 4 (L): CB 43.003 43.003 41.795 1.208 RESID 4 (L): H 7.954 7.954 8.123 -0.169 RESID 5 (V): HA 3.879 3.879 3.674 0.205 RESID 5 (V): CA 65.477 65.477 66.468 -0.991 RESID 5 (V): CB 33.015 33.015 31.583 1.432 RESID 5 (V): H 7.494 7.494 7.768 -0.274 RESID 6 (N): HA 4.634 4.634 4.515 0.119 RESID 6 (N): CA 56.086 56.086 56.466 -0.380 RESID 6 (N): CB 39.008 39.008 38.377 0.631 RESID 6 (N): H 7.994 7.994 8.596 -0.602 RESID 7 (S): HA 4.429 4.429 4.247 0.182 RESID 7 (S): CA 62.214 62.214 61.782 0.432 RESID 7 (S): CB 64.026 64.026 63.324 0.702 RESID 7 (S): H 8.222 8.222 7.968 0.254 RESID 8 (Y): HA 4.430 4.430 4.423 0.007 RESID 8 (Y): CA 61.958 61.958 60.833 1.125 RESID 8 (Y): CB 38.940 38.940 38.864 0.076 RESID 8 (Y): H 8.191 8.191 7.687 0.504 RESID 9 (L): HA 4.058 4.058 3.703 0.355 RESID 9 (L): CA 58.791 58.791 58.314 0.477 RESID 9 (L): CB 42.528 42.528 41.765 0.763 RESID 9 (L): H 8.306 8.306 8.408 -0.102 RESID 10 (W): HA 4.610 4.610 4.224 0.386 RESID 10 (W): CA 61.451 61.451 60.705 0.746 RESID 10 (W): CB 30.043 30.043 29.662 0.381 RESID 10 (W): H 8.281 8.281 8.474 -0.193 RESID 11 (Q): HA 3.999 3.999 3.728 0.271 RESID 11 (Q): CA 60.083 60.083 59.851 0.232 RESID 11 (Q): CB 29.430 29.430 27.980 1.450 RESID 11 (Q): H 8.275 8.275 7.627 0.648 RESID 12 (R): HA 4.072 4.072 3.924 0.148 RESID 12 (R): CA 59.855 59.855 59.667 0.188 RESID 12 (R): CB 30.288 30.288 29.730 0.558 RESID 12 (R): H 8.158 8.158 7.594 0.564 RESID 13 (W): HA 4.413 4.413 4.236 0.177 RESID 13 (W): CA 62.193 62.193 59.730 2.463 RESID 13 (W): CB 29.421 29.421 29.575 -0.154 RESID 13 (W): H 8.425 8.425 7.856 0.569 RESID 14 (E): HA 3.698 3.698 3.602 0.096 RESID 14 (E): CA 59.978 59.978 59.481 0.497 RESID 14 (E): CB 28.680 28.680 28.986 -0.306 RESID 14 (E): H 8.774 8.774 7.520 1.254 RESID 15 (N): HA 4.495 4.495 4.547 -0.052 RESID 15 (N): CA 57.566 57.566 56.933 0.633 RESID 15 (N): CB 40.028 40.028 38.653 1.375 RESID 15 (N): H 8.059 8.059 8.695 -0.636 RESID 16 (W): HA 4.238 4.238 4.364 -0.126 RESID 16 (W): CA 62.245 62.245 60.967 1.278 RESID 16 (W): CB 29.191 29.191 29.548 -0.357 RESID 16 (W): H 8.071 8.071 8.058 0.013 RESID 17 (F): HA 3.446 3.446 3.094 0.352 RESID 17 (F): CA 62.026 62.026 61.371 0.655 RESID 17 (F): CB 39.605 39.605 38.575 1.030 RESID 17 (F): H 8.768 8.768 7.878 0.890 RESID 18 (W): HA 4.223 4.223 3.998 0.225 RESID 18 (W): CA 60.815 60.815 59.041 1.774 RESID 18 (W): CB 29.900 29.900 29.285 0.615 RESID 18 (W): H 8.456 8.456 8.700 -0.244 RESID 19 (N): HA 4.331 4.331 4.488 -0.157 RESID 19 (N): CA 57.260 57.260 56.535 0.725 RESID 19 (N): CB 40.029 40.029 38.735 1.294 RESID 19 (N): H 7.768 7.768 8.054 -0.286 RESID 20 (V): HA 3.728 3.728 4.069 -0.341 RESID 20 (V): CA 65.593 65.593 64.882 0.711 RESID 20 (V): CB 32.363 32.363 30.679 1.684 RESID 20 (V): H 7.983 7.983 7.863 0.120 RESID 21 (T): HA 3.886 3.886 3.958 -0.072 RESID 21 (T): CA 65.003 65.003 65.290 -0.287 RESID 21 (T): CB 69.837 69.837 69.136 0.701 RESID 21 (T): H 7.523 7.523 7.762 -0.239 RESID 22 (L): HA 4.311 4.311 4.432 -0.121 RESID 22 (L): CA 56.094 56.094 54.878 1.216 RESID 22 (L): CB 42.641 42.641 43.195 -0.554 RESID 22 (L): H 7.598 7.598 7.778 -0.180 RESID 23 (R): HA 4.370 4.370 4.160 0.210 RESID 23 (R): CA 56.977 56.977 55.877 1.100 RESID 23 (R): CB 30.139 30.139 28.729 1.410 RESID 23 (R): H 7.480 7.480 7.488 -0.008 RESID 24 (P): HA 4.391 4.391 4.378 0.013 RESID 24 (P): CA 65.036 65.036 63.140 1.896 RESID 24 (P): CB 32.233 32.233 31.329 0.904 RESID 25 (E): HA 4.352 4.352 4.561 -0.209 RESID 25 (E): CA 57.150 57.150 55.828 1.322 RESID 25 (E): CB 29.234 29.234 31.265 -2.031 RESID 25 (E): H 8.002 8.002 8.228 -0.226 N HA C CA CB H RESID 3 (A): ----- 0.133 ----- -0.308 0.544 -0.149 RESID 4 (L): ----- 0.068 ----- 0.625 1.208 -0.169 RESID 5 (V): ----- 0.205 ----- -0.991 1.432 -0.274 RESID 6 (N): ----- 0.119 ----- -0.380 0.631 -0.602 RESID 7 (S): ----- 0.182 ----- 0.432 0.702 0.254 RESID 8 (Y): ----- 0.007 ----- 1.125 0.076 0.504 RESID 9 (L): ----- 0.355 ----- 0.477 0.763 -0.102 RESID 10 (W): ----- 0.386 ----- 0.746 0.381 -0.193 RESID 11 (Q): ----- 0.271 ----- 0.232 1.450 0.648 RESID 12 (R): ----- 0.148 ----- 0.188 0.558 0.564 RESID 13 (W): ----- 0.177 ----- 2.463 -0.154 0.569 RESID 14 (E): ----- 0.096 ----- 0.497 -0.306 1.254 RESID 15 (N): ----- -0.052 ----- 0.633 1.375 -0.636 RESID 16 (W): ----- -0.126 ----- 1.278 -0.357 0.013 RESID 17 (F): ----- 0.352 ----- 0.655 1.030 0.890 RESID 18 (W): ----- 0.225 ----- 1.774 0.615 -0.244 RESID 19 (N): ----- -0.157 ----- 0.725 1.294 -0.286 RESID 20 (V): ----- -0.341 ----- 0.711 1.684 0.120 RESID 21 (T): ----- -0.072 ----- -0.287 0.701 -0.239 RESID 22 (L): ----- -0.121 ----- 1.216 -0.554 -0.180 RESID 23 (R): ----- 0.210 ----- 1.100 1.410 -0.008 RESID 24 (P): ----- 0.013 ----- 1.896 0.904 ----- RESID 25 (E): ----- -0.209 ----- 1.322 -2.031 -0.226 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 24 Average Difference: -0.070 +/- 0.196 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: 1.040 ppm Count: 24 Average Difference: -0.713 +/- 0.774 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 24 Average Difference: -0.498 +/- 0.925 ppm DATA CS_STAT_INFO HN RMS: 0.474 ppm Count: 23 Average Difference: -0.084 +/- 0.477 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.750 -0.139 RESID 2 (S): CA 58.466 58.466 58.025 0.441 RESID 2 (S): CB 65.003 65.003 64.434 0.569 RESID 2 (S): H 8.606 8.606 8.408 0.198 RESID 3 (A): HA 4.354 4.354 4.657 -0.303 RESID 3 (A): CA 54.477 54.477 53.532 0.945 RESID 3 (A): CB 19.356 19.356 19.189 0.167 RESID 3 (A): H 8.654 8.654 8.402 0.252 RESID 4 (L): HA 4.270 4.270 4.566 -0.296 RESID 4 (L): CA 57.815 57.815 55.367 2.449 RESID 4 (L): CB 43.003 43.003 43.138 -0.135 RESID 4 (L): H 7.954 7.954 8.037 -0.083 RESID 5 (V): HA 3.879 3.879 4.354 -0.475 RESID 5 (V): CA 65.477 65.477 64.622 0.855 RESID 5 (V): CB 33.015 33.015 32.603 0.412 RESID 5 (V): H 7.494 7.494 7.875 -0.381 RESID 6 (N): HA 4.634 4.634 4.573 0.061 RESID 6 (N): CA 56.086 56.086 56.943 -0.857 RESID 6 (N): CB 39.008 39.008 38.079 0.929 RESID 6 (N): H 7.994 7.994 8.634 -0.640 RESID 7 (S): HA 4.429 4.429 4.285 0.144 RESID 7 (S): CA 62.214 62.214 61.979 0.235 RESID 7 (S): CB 64.026 64.026 63.360 0.666 RESID 7 (S): H 8.222 8.222 8.309 -0.087 RESID 8 (Y): HA 4.430 4.430 4.390 0.040 RESID 8 (Y): CA 61.958 61.958 60.892 1.066 RESID 8 (Y): CB 38.940 38.940 38.379 0.561 RESID 8 (Y): H 8.191 8.191 8.382 -0.191 RESID 9 (L): HA 4.058 4.058 3.692 0.366 RESID 9 (L): CA 58.791 58.791 58.039 0.752 RESID 9 (L): CB 42.528 42.528 40.956 1.572 RESID 9 (L): H 8.306 8.306 8.448 -0.142 RESID 10 (W): HA 4.610 4.610 4.372 0.238 RESID 10 (W): CA 61.451 61.451 61.360 0.091 RESID 10 (W): CB 30.043 30.043 29.269 0.774 RESID 10 (W): H 8.281 8.281 8.694 -0.413 RESID 11 (Q): HA 3.999 3.999 2.980 1.019 RESID 11 (Q): CA 60.083 60.083 59.182 0.901 RESID 11 (Q): CB 29.430 29.430 28.262 1.168 RESID 11 (Q): H 8.275 8.275 7.954 0.321 RESID 12 (R): HA 4.072 4.072 4.032 0.040 RESID 12 (R): CA 59.855 59.855 59.462 0.393 RESID 12 (R): CB 30.288 30.288 30.118 0.170 RESID 12 (R): H 8.158 8.158 7.587 0.571 RESID 13 (W): HA 4.413 4.413 4.372 0.041 RESID 13 (W): CA 62.193 62.193 59.868 2.325 RESID 13 (W): CB 29.421 29.421 28.984 0.437 RESID 13 (W): H 8.425 8.425 7.274 1.151 RESID 14 (E): HA 3.698 3.698 2.462 1.236 RESID 14 (E): CA 59.978 59.978 58.955 1.023 RESID 14 (E): CB 28.680 28.680 28.562 0.118 RESID 14 (E): H 8.774 8.774 7.186 1.588 RESID 15 (N): HA 4.495 4.495 4.429 0.066 RESID 15 (N): CA 57.566 57.566 56.712 0.854 RESID 15 (N): CB 40.028 40.028 38.677 1.351 RESID 15 (N): H 8.059 8.059 7.747 0.312 RESID 16 (W): HA 4.238 4.238 4.274 -0.036 RESID 16 (W): CA 62.245 62.245 60.698 1.547 RESID 16 (W): CB 29.191 29.191 29.455 -0.264 RESID 16 (W): H 8.071 8.071 8.092 -0.021 RESID 17 (F): HA 3.446 3.446 3.037 0.409 RESID 17 (F): CA 62.026 62.026 61.252 0.774 RESID 17 (F): CB 39.605 39.605 37.953 1.653 RESID 17 (F): H 8.768 8.768 8.255 0.513 RESID 18 (W): HA 4.223 4.223 3.777 0.446 RESID 18 (W): CA 60.815 60.815 59.396 1.419 RESID 18 (W): CB 29.900 29.900 28.856 1.044 RESID 18 (W): H 8.456 8.456 8.137 0.319 RESID 19 (N): HA 4.331 4.331 4.373 -0.042 RESID 19 (N): CA 57.260 57.260 56.529 0.731 RESID 19 (N): CB 40.029 40.029 38.225 1.804 RESID 19 (N): H 7.768 7.768 7.777 -0.009 RESID 20 (V): HA 3.728 3.728 4.050 -0.322 RESID 20 (V): CA 65.593 65.593 64.644 0.949 RESID 20 (V): CB 32.363 32.363 30.910 1.453 RESID 20 (V): H 7.983 7.983 7.399 0.584 RESID 21 (T): HA 3.886 3.886 3.873 0.013 RESID 21 (T): CA 65.003 65.003 65.518 -0.515 RESID 21 (T): CB 69.837 69.837 68.683 1.155 RESID 21 (T): H 7.523 7.523 7.823 -0.300 RESID 22 (L): HA 4.311 4.311 4.514 -0.203 RESID 22 (L): CA 56.094 56.094 54.791 1.303 RESID 22 (L): CB 42.641 42.641 43.052 -0.411 RESID 22 (L): H 7.598 7.598 7.845 -0.247 RESID 23 (R): HA 4.370 4.370 4.347 0.023 RESID 23 (R): CA 56.977 56.977 56.088 0.889 RESID 23 (R): CB 30.139 30.139 29.615 0.524 RESID 23 (R): H 7.480 7.480 8.320 -0.841 RESID 24 (P): HA 4.391 4.391 4.629 -0.238 RESID 24 (P): CA 65.036 65.036 62.317 2.719 RESID 24 (P): CB 32.233 32.233 31.909 0.324 RESID 25 (E): HA 4.352 4.352 4.413 -0.061 RESID 25 (E): CA 57.150 57.150 56.737 0.413 RESID 25 (E): CB 29.234 29.234 30.209 -0.975 RESID 25 (E): H 8.002 8.002 8.377 -0.375 N HA C CA CB H RESID 3 (A): ----- -0.303 ----- 0.945 0.167 0.252 RESID 4 (L): ----- -0.296 ----- 2.449 -0.135 -0.083 RESID 5 (V): ----- -0.475 ----- 0.855 0.412 -0.381 RESID 6 (N): ----- 0.061 ----- -0.857 0.929 -0.640 RESID 7 (S): ----- 0.144 ----- 0.235 0.666 -0.087 RESID 8 (Y): ----- 0.040 ----- 1.066 0.561 -0.191 RESID 9 (L): ----- 0.366 ----- 0.752 1.572 -0.142 RESID 10 (W): ----- 0.238 ----- 0.091 0.774 -0.413 RESID 11 (Q): ----- 1.019 ----- 0.901 1.168 0.321 RESID 12 (R): ----- 0.040 ----- 0.393 0.170 0.571 RESID 13 (W): ----- 0.041 ----- 2.325 0.437 1.151 RESID 14 (E): ----- 1.236 ----- 1.023 0.118 1.588 RESID 15 (N): ----- 0.066 ----- 0.854 1.351 0.312 RESID 16 (W): ----- -0.036 ----- 1.547 -0.264 -0.021 RESID 17 (F): ----- 0.409 ----- 0.774 1.653 0.513 RESID 18 (W): ----- 0.446 ----- 1.419 1.044 0.319 RESID 19 (N): ----- -0.042 ----- 0.731 1.804 -0.009 RESID 20 (V): ----- -0.322 ----- 0.949 1.453 0.584 RESID 21 (T): ----- 0.013 ----- -0.515 1.155 -0.300 RESID 22 (L): ----- -0.203 ----- 1.303 -0.411 -0.247 RESID 23 (R): ----- 0.023 ----- 0.889 0.524 -0.841 RESID 24 (P): ----- -0.238 ----- 2.719 0.324 ----- RESID 25 (E): ----- -0.061 ----- 0.413 -0.975 -0.375 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 24 Average Difference: -0.084 +/- 0.397 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: 1.211 ppm Count: 24 Average Difference: -0.904 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.930 ppm Count: 24 Average Difference: -0.628 +/- 0.700 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 23 Average Difference: -0.091 +/- 0.556 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.196 0.415 RESID 2 (S): CA 58.466 58.466 59.008 -0.542 RESID 2 (S): CB 65.003 65.003 63.275 1.728 RESID 2 (S): H 8.606 8.606 8.381 0.225 RESID 3 (A): HA 4.354 4.354 4.494 -0.140 RESID 3 (A): CA 54.477 54.477 53.045 1.432 RESID 3 (A): CB 19.356 19.356 19.237 0.119 RESID 3 (A): H 8.654 8.654 8.323 0.331 RESID 4 (L): HA 4.270 4.270 4.625 -0.355 RESID 4 (L): CA 57.815 57.815 54.878 2.937 RESID 4 (L): CB 43.003 43.003 40.477 2.526 RESID 4 (L): H 7.954 7.954 8.392 -0.438 RESID 5 (V): HA 3.879 3.879 4.144 -0.265 RESID 5 (V): CA 65.477 65.477 64.775 0.702 RESID 5 (V): CB 33.015 33.015 32.999 0.016 RESID 5 (V): H 7.494 7.494 7.969 -0.475 RESID 6 (N): HA 4.634 4.634 4.525 0.109 RESID 6 (N): CA 56.086 56.086 57.061 -0.975 RESID 6 (N): CB 39.008 39.008 38.705 0.303 RESID 6 (N): H 7.994 7.994 8.238 -0.244 RESID 7 (S): HA 4.429 4.429 4.269 0.160 RESID 7 (S): CA 62.214 62.214 62.248 -0.034 RESID 7 (S): CB 64.026 64.026 63.233 0.793 RESID 7 (S): H 8.222 8.222 8.112 0.110 RESID 8 (Y): HA 4.430 4.430 4.432 -0.002 RESID 8 (Y): CA 61.958 61.958 60.126 1.832 RESID 8 (Y): CB 38.940 38.940 38.562 0.378 RESID 8 (Y): H 8.191 8.191 7.957 0.234 RESID 9 (L): HA 4.058 4.058 3.641 0.417 RESID 9 (L): CA 58.791 58.791 57.993 0.798 RESID 9 (L): CB 42.528 42.528 41.710 0.818 RESID 9 (L): H 8.306 8.306 8.275 0.031 RESID 10 (W): HA 4.610 4.610 4.379 0.231 RESID 10 (W): CA 61.451 61.451 61.336 0.115 RESID 10 (W): CB 30.043 30.043 29.244 0.799 RESID 10 (W): H 8.281 8.281 8.534 -0.253 RESID 11 (Q): HA 3.999 3.999 3.075 0.924 RESID 11 (Q): CA 60.083 60.083 59.410 0.673 RESID 11 (Q): CB 29.430 29.430 28.201 1.229 RESID 11 (Q): H 8.275 8.275 7.939 0.336 RESID 12 (R): HA 4.072 4.072 3.936 0.136 RESID 12 (R): CA 59.855 59.855 59.414 0.441 RESID 12 (R): CB 30.288 30.288 30.046 0.242 RESID 12 (R): H 8.158 8.158 7.740 0.418 RESID 13 (W): HA 4.413 4.413 4.378 0.035 RESID 13 (W): CA 62.193 62.193 60.096 2.097 RESID 13 (W): CB 29.421 29.421 29.154 0.267 RESID 13 (W): H 8.425 8.425 7.765 0.660 RESID 14 (E): HA 3.698 3.698 2.696 1.002 RESID 14 (E): CA 59.978 59.978 58.931 1.046 RESID 14 (E): CB 28.680 28.680 28.724 -0.044 RESID 14 (E): H 8.774 8.774 7.212 1.562 RESID 15 (N): HA 4.495 4.495 4.470 0.025 RESID 15 (N): CA 57.566 57.566 57.022 0.544 RESID 15 (N): CB 40.028 40.028 38.588 1.440 RESID 15 (N): H 8.059 8.059 8.399 -0.340 RESID 16 (W): HA 4.238 4.238 4.303 -0.065 RESID 16 (W): CA 62.245 62.245 60.730 1.514 RESID 16 (W): CB 29.191 29.191 29.335 -0.144 RESID 16 (W): H 8.071 8.071 8.054 0.017 RESID 17 (F): HA 3.446 3.446 2.959 0.487 RESID 17 (F): CA 62.026 62.026 61.612 0.414 RESID 17 (F): CB 39.605 39.605 38.202 1.403 RESID 17 (F): H 8.768 8.768 7.715 1.053 RESID 18 (W): HA 4.223 4.223 3.966 0.257 RESID 18 (W): CA 60.815 60.815 59.461 1.354 RESID 18 (W): CB 29.900 29.900 29.183 0.717 RESID 18 (W): H 8.456 8.456 8.535 -0.079 RESID 19 (N): HA 4.331 4.331 4.387 -0.056 RESID 19 (N): CA 57.260 57.260 56.351 0.909 RESID 19 (N): CB 40.029 40.029 38.268 1.761 RESID 19 (N): H 7.768 7.768 8.018 -0.250 RESID 20 (V): HA 3.728 3.728 4.046 -0.318 RESID 20 (V): CA 65.593 65.593 64.984 0.609 RESID 20 (V): CB 32.363 32.363 31.631 0.732 RESID 20 (V): H 7.983 7.983 7.480 0.503 RESID 21 (T): HA 3.886 3.886 4.053 -0.167 RESID 21 (T): CA 65.003 65.003 65.435 -0.432 RESID 21 (T): CB 69.837 69.837 68.962 0.875 RESID 21 (T): H 7.523 7.523 7.276 0.247 RESID 22 (L): HA 4.311 4.311 4.356 -0.045 RESID 22 (L): CA 56.094 56.094 54.528 1.567 RESID 22 (L): CB 42.641 42.641 42.114 0.527 RESID 22 (L): H 7.598 7.598 8.013 -0.415 RESID 23 (R): HA 4.370 4.370 4.089 0.281 RESID 23 (R): CA 56.977 56.977 59.868 -2.891 RESID 23 (R): CB 30.139 30.139 28.554 1.585 RESID 23 (R): H 7.480 7.480 7.532 -0.052 RESID 24 (P): HA 4.391 4.391 4.430 -0.039 RESID 24 (P): CA 65.036 65.036 62.732 2.304 RESID 24 (P): CB 32.233 32.233 30.845 1.388 RESID 25 (E): HA 4.352 4.352 4.227 0.125 RESID 25 (E): CA 57.150 57.150 55.670 1.480 RESID 25 (E): CB 29.234 29.234 30.391 -1.157 RESID 25 (E): H 8.002 8.002 8.322 -0.320 N HA C CA CB H RESID 3 (A): ----- -0.140 ----- 1.432 0.119 0.331 RESID 4 (L): ----- -0.355 ----- 2.937 2.526 -0.438 RESID 5 (V): ----- -0.265 ----- 0.702 0.016 -0.475 RESID 6 (N): ----- 0.109 ----- -0.975 0.303 -0.244 RESID 7 (S): ----- 0.160 ----- -0.034 0.793 0.110 RESID 8 (Y): ----- -0.002 ----- 1.832 0.378 0.234 RESID 9 (L): ----- 0.417 ----- 0.798 0.818 0.031 RESID 10 (W): ----- 0.231 ----- 0.115 0.799 -0.253 RESID 11 (Q): ----- 0.924 ----- 0.673 1.229 0.336 RESID 12 (R): ----- 0.136 ----- 0.441 0.242 0.418 RESID 13 (W): ----- 0.035 ----- 2.097 0.267 0.660 RESID 14 (E): ----- 1.002 ----- 1.046 -0.044 1.562 RESID 15 (N): ----- 0.025 ----- 0.544 1.440 -0.340 RESID 16 (W): ----- -0.065 ----- 1.514 -0.144 0.017 RESID 17 (F): ----- 0.487 ----- 0.414 1.403 1.053 RESID 18 (W): ----- 0.257 ----- 1.354 0.717 -0.079 RESID 19 (N): ----- -0.056 ----- 0.909 1.761 -0.250 RESID 20 (V): ----- -0.318 ----- 0.609 0.732 0.503 RESID 21 (T): ----- -0.167 ----- -0.432 0.875 0.247 RESID 22 (L): ----- -0.045 ----- 1.567 0.527 -0.415 RESID 23 (R): ----- 0.281 ----- -2.891 1.585 -0.052 RESID 24 (P): ----- -0.039 ----- 2.304 1.388 ----- RESID 25 (E): ----- 0.125 ----- 1.480 -1.157 -0.320 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.358 ppm Count: 24 Average Difference: -0.131 +/- 0.340 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: 1.397 ppm Count: 24 Average Difference: -0.746 +/- 1.207 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 24 Average Difference: -0.762 +/- 0.788 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 23 Average Difference: -0.125 +/- 0.498 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.162 0.449 RESID 2 (S): CA 58.466 58.466 59.494 -1.028 RESID 2 (S): CB 65.003 65.003 62.775 2.228 RESID 2 (S): H 8.606 8.606 8.669 -0.063 RESID 3 (A): HA 4.354 4.354 3.958 0.396 RESID 3 (A): CA 54.477 54.477 54.370 0.107 RESID 3 (A): CB 19.356 19.356 17.611 1.745 RESID 3 (A): H 8.654 8.654 8.555 0.099 RESID 4 (L): HA 4.270 4.270 4.522 -0.252 RESID 4 (L): CA 57.815 57.815 55.650 2.165 RESID 4 (L): CB 43.003 43.003 42.844 0.159 RESID 4 (L): H 7.954 7.954 8.005 -0.051 RESID 5 (V): HA 3.879 3.879 4.301 -0.422 RESID 5 (V): CA 65.477 65.477 64.591 0.886 RESID 5 (V): CB 33.015 33.015 32.978 0.037 RESID 5 (V): H 7.494 7.494 7.885 -0.391 RESID 6 (N): HA 4.634 4.634 4.785 -0.151 RESID 6 (N): CA 56.086 56.086 55.687 0.399 RESID 6 (N): CB 39.008 39.008 38.690 0.318 RESID 6 (N): H 7.994 7.994 8.578 -0.584 RESID 7 (S): HA 4.429 4.429 4.362 0.067 RESID 7 (S): CA 62.214 62.214 61.955 0.259 RESID 7 (S): CB 64.026 64.026 63.101 0.925 RESID 7 (S): H 8.222 8.222 8.594 -0.372 RESID 8 (Y): HA 4.430 4.430 4.388 0.042 RESID 8 (Y): CA 61.958 61.958 60.875 1.083 RESID 8 (Y): CB 38.940 38.940 38.265 0.675 RESID 8 (Y): H 8.191 8.191 8.306 -0.116 RESID 9 (L): HA 4.058 4.058 3.633 0.425 RESID 9 (L): CA 58.791 58.791 57.824 0.967 RESID 9 (L): CB 42.528 42.528 41.791 0.737 RESID 9 (L): H 8.306 8.306 7.577 0.729 RESID 10 (W): HA 4.610 4.610 4.375 0.235 RESID 10 (W): CA 61.451 61.451 61.903 -0.452 RESID 10 (W): CB 30.043 30.043 29.382 0.661 RESID 10 (W): H 8.281 8.281 9.000 -0.719 RESID 11 (Q): HA 3.999 3.999 3.167 0.832 RESID 11 (Q): CA 60.083 60.083 59.113 0.970 RESID 11 (Q): CB 29.430 29.430 28.224 1.206 RESID 11 (Q): H 8.275 8.275 7.899 0.376 RESID 12 (R): HA 4.072 4.072 3.975 0.097 RESID 12 (R): CA 59.855 59.855 59.280 0.575 RESID 12 (R): CB 30.288 30.288 29.907 0.382 RESID 12 (R): H 8.158 8.158 7.783 0.375 RESID 13 (W): HA 4.413 4.413 4.406 0.007 RESID 13 (W): CA 62.193 62.193 60.146 2.047 RESID 13 (W): CB 29.421 29.421 29.074 0.347 RESID 13 (W): H 8.425 8.425 7.913 0.512 RESID 14 (E): HA 3.698 3.698 2.787 0.911 RESID 14 (E): CA 59.978 59.978 59.012 0.966 RESID 14 (E): CB 28.680 28.680 28.676 0.004 RESID 14 (E): H 8.774 8.774 7.341 1.433 RESID 15 (N): HA 4.495 4.495 4.391 0.104 RESID 15 (N): CA 57.566 57.566 56.569 0.997 RESID 15 (N): CB 40.028 40.028 38.627 1.401 RESID 15 (N): H 8.059 8.059 8.250 -0.191 RESID 16 (W): HA 4.238 4.238 4.335 -0.097 RESID 16 (W): CA 62.245 62.245 60.380 1.865 RESID 16 (W): CB 29.191 29.191 29.516 -0.325 RESID 16 (W): H 8.071 8.071 7.940 0.131 RESID 17 (F): HA 3.446 3.446 2.946 0.500 RESID 17 (F): CA 62.026 62.026 61.444 0.582 RESID 17 (F): CB 39.605 39.605 38.119 1.486 RESID 17 (F): H 8.768 8.768 7.984 0.784 RESID 18 (W): HA 4.223 4.223 3.920 0.303 RESID 18 (W): CA 60.815 60.815 59.352 1.463 RESID 18 (W): CB 29.900 29.900 29.214 0.686 RESID 18 (W): H 8.456 8.456 8.429 0.027 RESID 19 (N): HA 4.331 4.331 4.452 -0.121 RESID 19 (N): CA 57.260 57.260 56.114 1.146 RESID 19 (N): CB 40.029 40.029 38.052 1.977 RESID 19 (N): H 7.768 7.768 7.801 -0.033 RESID 20 (V): HA 3.728 3.728 4.212 -0.484 RESID 20 (V): CA 65.593 65.593 64.309 1.284 RESID 20 (V): CB 32.363 32.363 31.794 0.569 RESID 20 (V): H 7.983 7.983 7.289 0.694 RESID 21 (T): HA 3.886 3.886 4.058 -0.172 RESID 21 (T): CA 65.003 65.003 64.864 0.139 RESID 21 (T): CB 69.837 69.837 69.096 0.741 RESID 21 (T): H 7.523 7.523 7.401 0.122 RESID 22 (L): HA 4.311 4.311 4.261 0.050 RESID 22 (L): CA 56.094 56.094 56.719 -0.625 RESID 22 (L): CB 42.641 42.641 41.667 0.974 RESID 22 (L): H 7.598 7.598 8.274 -0.676 RESID 23 (R): HA 4.370 4.370 4.154 0.216 RESID 23 (R): CA 56.977 56.977 59.277 -2.300 RESID 23 (R): CB 30.139 30.139 28.063 2.076 RESID 23 (R): H 7.480 7.480 8.390 -0.910 RESID 24 (P): HA 4.391 4.391 4.623 -0.232 RESID 24 (P): CA 65.036 65.036 62.013 3.023 RESID 24 (P): CB 32.233 32.233 31.199 1.034 RESID 25 (E): HA 4.352 4.352 3.836 0.516 RESID 25 (E): CA 57.150 57.150 57.989 -0.838 RESID 25 (E): CB 29.234 29.234 29.444 -0.210 RESID 25 (E): H 8.002 8.002 7.829 0.173 N HA C CA CB H RESID 3 (A): ----- 0.396 ----- 0.107 1.745 0.099 RESID 4 (L): ----- -0.252 ----- 2.165 0.159 -0.051 RESID 5 (V): ----- -0.422 ----- 0.886 0.037 -0.391 RESID 6 (N): ----- -0.151 ----- 0.399 0.318 -0.584 RESID 7 (S): ----- 0.067 ----- 0.259 0.925 -0.372 RESID 8 (Y): ----- 0.042 ----- 1.083 0.675 -0.116 RESID 9 (L): ----- 0.425 ----- 0.967 0.737 0.729 RESID 10 (W): ----- 0.235 ----- -0.452 0.661 -0.719 RESID 11 (Q): ----- 0.832 ----- 0.970 1.206 0.376 RESID 12 (R): ----- 0.097 ----- 0.575 0.382 0.375 RESID 13 (W): ----- 0.007 ----- 2.047 0.347 0.512 RESID 14 (E): ----- 0.911 ----- 0.966 0.004 1.433 RESID 15 (N): ----- 0.104 ----- 0.997 1.401 -0.191 RESID 16 (W): ----- -0.097 ----- 1.865 -0.325 0.131 RESID 17 (F): ----- 0.500 ----- 0.582 1.486 0.784 RESID 18 (W): ----- 0.303 ----- 1.463 0.686 0.027 RESID 19 (N): ----- -0.121 ----- 1.146 1.977 -0.033 RESID 20 (V): ----- -0.484 ----- 1.284 0.569 0.694 RESID 21 (T): ----- -0.172 ----- 0.139 0.741 0.122 RESID 22 (L): ----- 0.050 ----- -0.625 0.974 -0.676 RESID 23 (R): ----- 0.216 ----- -2.300 2.076 -0.910 RESID 24 (P): ----- -0.232 ----- 3.023 1.034 ----- RESID 25 (E): ----- 0.516 ----- -0.838 -0.210 0.173 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 24 Average Difference: -0.134 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.306 ppm Count: 24 Average Difference: -0.653 +/- 1.155 ppm DATA CS_STAT_INFO CB RMS: 1.081 ppm Count: 24 Average Difference: -0.826 +/- 0.712 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 23 Average Difference: -0.059 +/- 0.552 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.731 -0.120 RESID 2 (S): CA 58.466 58.466 57.668 0.798 RESID 2 (S): CB 65.003 65.003 64.341 0.662 RESID 2 (S): H 8.606 8.606 8.447 0.159 RESID 3 (A): HA 4.354 4.354 4.272 0.082 RESID 3 (A): CA 54.477 54.477 53.868 0.609 RESID 3 (A): CB 19.356 19.356 19.034 0.322 RESID 3 (A): H 8.654 8.654 8.886 -0.232 RESID 4 (L): HA 4.270 4.270 4.371 -0.101 RESID 4 (L): CA 57.815 57.815 55.704 2.111 RESID 4 (L): CB 43.003 43.003 40.657 2.346 RESID 4 (L): H 7.954 7.954 8.227 -0.273 RESID 5 (V): HA 3.879 3.879 4.056 -0.177 RESID 5 (V): CA 65.477 65.477 64.931 0.545 RESID 5 (V): CB 33.015 33.015 32.893 0.122 RESID 5 (V): H 7.494 7.494 7.554 -0.060 RESID 6 (N): HA 4.634 4.634 4.600 0.034 RESID 6 (N): CA 56.086 56.086 56.607 -0.521 RESID 6 (N): CB 39.008 39.008 38.857 0.151 RESID 6 (N): H 7.994 7.994 7.850 0.144 RESID 7 (S): HA 4.429 4.429 4.449 -0.020 RESID 7 (S): CA 62.214 62.214 62.452 -0.238 RESID 7 (S): CB 64.026 64.026 63.300 0.726 RESID 7 (S): H 8.222 8.222 7.871 0.351 RESID 8 (Y): HA 4.430 4.430 4.331 0.099 RESID 8 (Y): CA 61.958 61.958 60.624 1.334 RESID 8 (Y): CB 38.940 38.940 38.395 0.545 RESID 8 (Y): H 8.191 8.191 8.035 0.156 RESID 9 (L): HA 4.058 4.058 3.626 0.432 RESID 9 (L): CA 58.791 58.791 57.840 0.951 RESID 9 (L): CB 42.528 42.528 41.761 0.767 RESID 9 (L): H 8.306 8.306 7.820 0.486 RESID 10 (W): HA 4.610 4.610 4.452 0.158 RESID 10 (W): CA 61.451 61.451 61.031 0.420 RESID 10 (W): CB 30.043 30.043 29.241 0.802 RESID 10 (W): H 8.281 8.281 8.839 -0.558 RESID 11 (Q): HA 3.999 3.999 3.201 0.798 RESID 11 (Q): CA 60.083 60.083 58.841 1.242 RESID 11 (Q): CB 29.430 29.430 27.654 1.776 RESID 11 (Q): H 8.275 8.275 8.161 0.114 RESID 12 (R): HA 4.072 4.072 4.036 0.036 RESID 12 (R): CA 59.855 59.855 58.961 0.894 RESID 12 (R): CB 30.288 30.288 30.098 0.190 RESID 12 (R): H 8.158 8.158 7.996 0.162 RESID 13 (W): HA 4.413 4.413 4.429 -0.016 RESID 13 (W): CA 62.193 62.193 60.124 2.069 RESID 13 (W): CB 29.421 29.421 29.131 0.290 RESID 13 (W): H 8.425 8.425 7.762 0.663 RESID 14 (E): HA 3.698 3.698 2.748 0.950 RESID 14 (E): CA 59.978 59.978 59.304 0.674 RESID 14 (E): CB 28.680 28.680 28.756 -0.076 RESID 14 (E): H 8.774 8.774 7.381 1.393 RESID 15 (N): HA 4.495 4.495 4.397 0.098 RESID 15 (N): CA 57.566 57.566 56.357 1.209 RESID 15 (N): CB 40.028 40.028 38.670 1.358 RESID 15 (N): H 8.059 8.059 8.258 -0.199 RESID 16 (W): HA 4.238 4.238 4.291 -0.053 RESID 16 (W): CA 62.245 62.245 60.762 1.483 RESID 16 (W): CB 29.191 29.191 29.381 -0.190 RESID 16 (W): H 8.071 8.071 7.930 0.141 RESID 17 (F): HA 3.446 3.446 3.087 0.359 RESID 17 (F): CA 62.026 62.026 61.306 0.720 RESID 17 (F): CB 39.605 39.605 38.009 1.596 RESID 17 (F): H 8.768 8.768 8.287 0.481 RESID 18 (W): HA 4.223 4.223 3.704 0.519 RESID 18 (W): CA 60.815 60.815 59.628 1.187 RESID 18 (W): CB 29.900 29.900 28.904 0.996 RESID 18 (W): H 8.456 8.456 8.385 0.071 RESID 19 (N): HA 4.331 4.331 4.382 -0.051 RESID 19 (N): CA 57.260 57.260 56.370 0.890 RESID 19 (N): CB 40.029 40.029 38.454 1.575 RESID 19 (N): H 7.768 7.768 8.082 -0.314 RESID 20 (V): HA 3.728 3.728 4.245 -0.517 RESID 20 (V): CA 65.593 65.593 63.736 1.857 RESID 20 (V): CB 32.363 32.363 32.094 0.269 RESID 20 (V): H 7.983 7.983 7.333 0.650 RESID 21 (T): HA 3.886 3.886 4.079 -0.193 RESID 21 (T): CA 65.003 65.003 64.784 0.219 RESID 21 (T): CB 69.837 69.837 69.156 0.681 RESID 21 (T): H 7.523 7.523 7.417 0.106 RESID 22 (L): HA 4.311 4.311 4.209 0.102 RESID 22 (L): CA 56.094 56.094 56.174 -0.080 RESID 22 (L): CB 42.641 42.641 41.955 0.687 RESID 22 (L): H 7.598 7.598 8.073 -0.475 RESID 23 (R): HA 4.370 4.370 4.161 0.209 RESID 23 (R): CA 56.977 56.977 59.496 -2.519 RESID 23 (R): CB 30.139 30.139 27.981 2.158 RESID 23 (R): H 7.480 7.480 8.084 -0.604 RESID 24 (P): HA 4.391 4.391 4.599 -0.208 RESID 24 (P): CA 65.036 65.036 62.802 2.234 RESID 24 (P): CB 32.233 32.233 30.102 2.131 RESID 25 (E): HA 4.352 4.352 4.546 -0.194 RESID 25 (E): CA 57.150 57.150 55.672 1.478 RESID 25 (E): CB 29.234 29.234 32.573 -3.339 RESID 25 (E): H 8.002 8.002 8.042 -0.040 N HA C CA CB H RESID 3 (A): ----- 0.082 ----- 0.609 0.322 -0.232 RESID 4 (L): ----- -0.101 ----- 2.111 2.346 -0.273 RESID 5 (V): ----- -0.177 ----- 0.545 0.122 -0.060 RESID 6 (N): ----- 0.034 ----- -0.521 0.151 0.144 RESID 7 (S): ----- -0.020 ----- -0.238 0.726 0.351 RESID 8 (Y): ----- 0.099 ----- 1.334 0.545 0.156 RESID 9 (L): ----- 0.432 ----- 0.951 0.767 0.486 RESID 10 (W): ----- 0.158 ----- 0.420 0.802 -0.558 RESID 11 (Q): ----- 0.798 ----- 1.242 1.776 0.114 RESID 12 (R): ----- 0.036 ----- 0.894 0.190 0.162 RESID 13 (W): ----- -0.016 ----- 2.069 0.290 0.663 RESID 14 (E): ----- 0.950 ----- 0.674 -0.076 1.393 RESID 15 (N): ----- 0.098 ----- 1.209 1.358 -0.199 RESID 16 (W): ----- -0.053 ----- 1.483 -0.190 0.141 RESID 17 (F): ----- 0.359 ----- 0.720 1.596 0.481 RESID 18 (W): ----- 0.519 ----- 1.187 0.996 0.071 RESID 19 (N): ----- -0.051 ----- 0.890 1.575 -0.314 RESID 20 (V): ----- -0.517 ----- 1.857 0.269 0.650 RESID 21 (T): ----- -0.193 ----- 0.219 0.681 0.106 RESID 22 (L): ----- 0.102 ----- -0.080 0.687 -0.475 RESID 23 (R): ----- 0.209 ----- -2.519 2.158 -0.604 RESID 24 (P): ----- -0.208 ----- 2.234 2.131 ----- RESID 25 (E): ----- -0.194 ----- 1.478 -3.339 -0.040 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 24 Average Difference: -0.093 +/- 0.328 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: 1.282 ppm Count: 24 Average Difference: -0.815 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 1.302 ppm Count: 24 Average Difference: -0.689 +/- 1.128 ppm DATA CS_STAT_INFO HN RMS: 0.453 ppm Count: 23 Average Difference: -0.101 +/- 0.451 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.548 0.063 RESID 2 (S): CA 58.466 58.466 58.144 0.322 RESID 2 (S): CB 65.003 65.003 64.087 0.916 RESID 2 (S): H 8.606 8.606 8.769 -0.163 RESID 3 (A): HA 4.354 4.354 4.584 -0.230 RESID 3 (A): CA 54.477 54.477 52.337 2.140 RESID 3 (A): CB 19.356 19.356 19.813 -0.457 RESID 3 (A): H 8.654 8.654 8.537 0.117 RESID 4 (L): HA 4.270 4.270 4.421 -0.151 RESID 4 (L): CA 57.815 57.815 56.173 1.642 RESID 4 (L): CB 43.003 43.003 42.909 0.094 RESID 4 (L): H 7.954 7.954 7.870 0.084 RESID 5 (V): HA 3.879 3.879 4.161 -0.282 RESID 5 (V): CA 65.477 65.477 64.314 1.163 RESID 5 (V): CB 33.015 33.015 32.839 0.176 RESID 5 (V): H 7.494 7.494 7.659 -0.165 RESID 6 (N): HA 4.634 4.634 4.811 -0.177 RESID 6 (N): CA 56.086 56.086 54.810 1.276 RESID 6 (N): CB 39.008 39.008 38.710 0.298 RESID 6 (N): H 7.994 7.994 8.475 -0.481 RESID 7 (S): HA 4.429 4.429 4.364 0.065 RESID 7 (S): CA 62.214 62.214 62.291 -0.077 RESID 7 (S): CB 64.026 64.026 63.407 0.619 RESID 7 (S): H 8.222 8.222 8.444 -0.222 RESID 8 (Y): HA 4.430 4.430 4.424 0.006 RESID 8 (Y): CA 61.958 61.958 60.540 1.418 RESID 8 (Y): CB 38.940 38.940 38.389 0.551 RESID 8 (Y): H 8.191 8.191 8.484 -0.293 RESID 9 (L): HA 4.058 4.058 4.112 -0.054 RESID 9 (L): CA 58.791 58.791 56.934 1.857 RESID 9 (L): CB 42.528 42.528 41.524 1.004 RESID 9 (L): H 8.306 8.306 7.711 0.595 RESID 10 (W): HA 4.610 4.610 4.819 -0.209 RESID 10 (W): CA 61.451 61.451 59.752 1.699 RESID 10 (W): CB 30.043 30.043 30.591 -0.548 RESID 10 (W): H 8.281 8.281 8.556 -0.275 RESID 11 (Q): HA 3.999 3.999 3.566 0.433 RESID 11 (Q): CA 60.083 60.083 59.673 0.410 RESID 11 (Q): CB 29.430 29.430 28.287 1.143 RESID 11 (Q): H 8.275 8.275 8.159 0.116 RESID 12 (R): HA 4.072 4.072 4.002 0.070 RESID 12 (R): CA 59.855 59.855 59.375 0.480 RESID 12 (R): CB 30.288 30.288 29.851 0.437 RESID 12 (R): H 8.158 8.158 8.106 0.052 RESID 13 (W): HA 4.413 4.413 4.354 0.059 RESID 13 (W): CA 62.193 62.193 59.932 2.261 RESID 13 (W): CB 29.421 29.421 28.930 0.491 RESID 13 (W): H 8.425 8.425 7.834 0.591 RESID 14 (E): HA 3.698 3.698 2.447 1.251 RESID 14 (E): CA 59.978 59.978 58.623 1.355 RESID 14 (E): CB 28.680 28.680 28.581 0.099 RESID 14 (E): H 8.774 8.774 7.061 1.713 RESID 15 (N): HA 4.495 4.495 4.459 0.036 RESID 15 (N): CA 57.566 57.566 56.919 0.647 RESID 15 (N): CB 40.028 40.028 38.693 1.335 RESID 15 (N): H 8.059 8.059 8.062 -0.003 RESID 16 (W): HA 4.238 4.238 4.294 -0.056 RESID 16 (W): CA 62.245 62.245 60.669 1.576 RESID 16 (W): CB 29.191 29.191 29.447 -0.256 RESID 16 (W): H 8.071 8.071 7.892 0.179 RESID 17 (F): HA 3.446 3.446 3.013 0.433 RESID 17 (F): CA 62.026 62.026 61.296 0.730 RESID 17 (F): CB 39.605 39.605 37.978 1.627 RESID 17 (F): H 8.768 8.768 7.998 0.770 RESID 18 (W): HA 4.223 4.223 3.838 0.385 RESID 18 (W): CA 60.815 60.815 59.353 1.462 RESID 18 (W): CB 29.900 29.900 28.934 0.966 RESID 18 (W): H 8.456 8.456 8.408 0.048 RESID 19 (N): HA 4.331 4.331 4.419 -0.088 RESID 19 (N): CA 57.260 57.260 56.355 0.905 RESID 19 (N): CB 40.029 40.029 38.214 1.815 RESID 19 (N): H 7.768 7.768 7.920 -0.152 RESID 20 (V): HA 3.728 3.728 4.232 -0.504 RESID 20 (V): CA 65.593 65.593 63.776 1.817 RESID 20 (V): CB 32.363 32.363 32.421 -0.058 RESID 20 (V): H 7.983 7.983 7.235 0.748 RESID 21 (T): HA 3.886 3.886 3.816 0.070 RESID 21 (T): CA 65.003 65.003 66.015 -1.012 RESID 21 (T): CB 69.837 69.837 68.522 1.315 RESID 21 (T): H 7.523 7.523 7.797 -0.274 RESID 22 (L): HA 4.311 4.311 4.093 0.218 RESID 22 (L): CA 56.094 56.094 56.836 -0.742 RESID 22 (L): CB 42.641 42.641 42.730 -0.089 RESID 22 (L): H 7.598 7.598 7.510 0.088 RESID 23 (R): HA 4.370 4.370 4.704 -0.334 RESID 23 (R): CA 56.977 56.977 52.719 4.258 RESID 23 (R): CB 30.139 30.139 31.787 -1.648 RESID 23 (R): H 7.480 7.480 7.747 -0.267 RESID 24 (P): HA 4.391 4.391 4.648 -0.257 RESID 24 (P): CA 65.036 65.036 62.543 2.493 RESID 24 (P): CB 32.233 32.233 32.213 0.020 RESID 25 (E): HA 4.352 4.352 4.749 -0.397 RESID 25 (E): CA 57.150 57.150 55.720 1.430 RESID 25 (E): CB 29.234 29.234 31.882 -2.648 RESID 25 (E): H 8.002 8.002 8.480 -0.478 N HA C CA CB H RESID 3 (A): ----- -0.230 ----- 2.140 -0.457 0.117 RESID 4 (L): ----- -0.151 ----- 1.642 0.094 0.084 RESID 5 (V): ----- -0.282 ----- 1.163 0.176 -0.165 RESID 6 (N): ----- -0.177 ----- 1.276 0.298 -0.481 RESID 7 (S): ----- 0.065 ----- -0.077 0.619 -0.222 RESID 8 (Y): ----- 0.006 ----- 1.418 0.551 -0.293 RESID 9 (L): ----- -0.054 ----- 1.857 1.004 0.595 RESID 10 (W): ----- -0.209 ----- 1.699 -0.548 -0.275 RESID 11 (Q): ----- 0.433 ----- 0.410 1.143 0.116 RESID 12 (R): ----- 0.070 ----- 0.480 0.437 0.052 RESID 13 (W): ----- 0.059 ----- 2.261 0.491 0.591 RESID 14 (E): ----- 1.251 ----- 1.355 0.099 1.713 RESID 15 (N): ----- 0.036 ----- 0.647 1.335 -0.003 RESID 16 (W): ----- -0.056 ----- 1.576 -0.256 0.179 RESID 17 (F): ----- 0.433 ----- 0.730 1.627 0.770 RESID 18 (W): ----- 0.385 ----- 1.462 0.966 0.048 RESID 19 (N): ----- -0.088 ----- 0.905 1.815 -0.152 RESID 20 (V): ----- -0.504 ----- 1.817 -0.058 0.748 RESID 21 (T): ----- 0.070 ----- -1.012 1.315 -0.274 RESID 22 (L): ----- 0.218 ----- -0.742 -0.089 0.088 RESID 23 (R): ----- -0.334 ----- 4.258 -1.648 -0.267 RESID 24 (P): ----- -0.257 ----- 2.493 0.020 ----- RESID 25 (E): ----- -0.397 ----- 1.430 -2.648 -0.478 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 24 Average Difference: -0.015 +/- 0.360 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 24 Average Difference: -1.230 +/- 1.092 ppm DATA CS_STAT_INFO CB RMS: 1.023 ppm Count: 24 Average Difference: -0.300 +/- 0.999 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 23 Average Difference: -0.101 +/- 0.501 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.912 -0.301 RESID 2 (S): CA 58.466 58.466 58.370 0.096 RESID 2 (S): CB 65.003 65.003 65.007 -0.004 RESID 2 (S): H 8.606 8.606 8.261 0.345 RESID 3 (A): HA 4.354 4.354 4.469 -0.115 RESID 3 (A): CA 54.477 54.477 53.206 1.271 RESID 3 (A): CB 19.356 19.356 19.194 0.162 RESID 3 (A): H 8.654 8.654 8.574 0.080 RESID 4 (L): HA 4.270 4.270 4.662 -0.392 RESID 4 (L): CA 57.815 57.815 55.105 2.710 RESID 4 (L): CB 43.003 43.003 42.327 0.676 RESID 4 (L): H 7.954 7.954 8.113 -0.159 RESID 5 (V): HA 3.879 3.879 4.318 -0.439 RESID 5 (V): CA 65.477 65.477 64.991 0.486 RESID 5 (V): CB 33.015 33.015 32.348 0.667 RESID 5 (V): H 7.494 7.494 7.985 -0.491 RESID 6 (N): HA 4.634 4.634 4.620 0.014 RESID 6 (N): CA 56.086 56.086 55.712 0.374 RESID 6 (N): CB 39.008 39.008 38.540 0.468 RESID 6 (N): H 7.994 7.994 8.407 -0.413 RESID 7 (S): HA 4.429 4.429 4.206 0.223 RESID 7 (S): CA 62.214 62.214 62.595 -0.381 RESID 7 (S): CB 64.026 64.026 63.368 0.658 RESID 7 (S): H 8.222 8.222 8.338 -0.116 RESID 8 (Y): HA 4.430 4.430 4.399 0.031 RESID 8 (Y): CA 61.958 61.958 59.701 2.257 RESID 8 (Y): CB 38.940 38.940 37.909 1.031 RESID 8 (Y): H 8.191 8.191 7.982 0.209 RESID 9 (L): HA 4.058 4.058 3.459 0.599 RESID 9 (L): CA 58.791 58.791 57.895 0.896 RESID 9 (L): CB 42.528 42.528 41.297 1.231 RESID 9 (L): H 8.306 8.306 7.145 1.161 RESID 10 (W): HA 4.610 4.610 4.382 0.228 RESID 10 (W): CA 61.451 61.451 58.971 2.480 RESID 10 (W): CB 30.043 30.043 30.236 -0.193 RESID 10 (W): H 8.281 8.281 7.713 0.568 RESID 11 (Q): HA 3.999 3.999 3.894 0.105 RESID 11 (Q): CA 60.083 60.083 59.404 0.679 RESID 11 (Q): CB 29.430 29.430 28.440 0.990 RESID 11 (Q): H 8.275 8.275 7.932 0.343 RESID 12 (R): HA 4.072 4.072 4.178 -0.106 RESID 12 (R): CA 59.855 59.855 59.088 0.767 RESID 12 (R): CB 30.288 30.288 30.102 0.186 RESID 12 (R): H 8.158 8.158 8.482 -0.324 RESID 13 (W): HA 4.413 4.413 4.596 -0.183 RESID 13 (W): CA 62.193 62.193 58.458 3.735 RESID 13 (W): CB 29.421 29.421 30.691 -1.270 RESID 13 (W): H 8.425 8.425 7.261 1.164 RESID 14 (E): HA 3.698 3.698 3.563 0.135 RESID 14 (E): CA 59.978 59.978 59.438 0.540 RESID 14 (E): CB 28.680 28.680 29.262 -0.582 RESID 14 (E): H 8.774 8.774 7.854 0.920 RESID 15 (N): HA 4.495 4.495 4.559 -0.064 RESID 15 (N): CA 57.566 57.566 56.682 0.884 RESID 15 (N): CB 40.028 40.028 38.649 1.379 RESID 15 (N): H 8.059 8.059 8.361 -0.302 RESID 16 (W): HA 4.238 4.238 4.406 -0.168 RESID 16 (W): CA 62.245 62.245 60.697 1.548 RESID 16 (W): CB 29.191 29.191 29.515 -0.324 RESID 16 (W): H 8.071 8.071 7.754 0.317 RESID 17 (F): HA 3.446 3.446 3.038 0.408 RESID 17 (F): CA 62.026 62.026 61.430 0.596 RESID 17 (F): CB 39.605 39.605 38.600 1.005 RESID 17 (F): H 8.768 8.768 7.936 0.832 RESID 18 (W): HA 4.223 4.223 4.018 0.205 RESID 18 (W): CA 60.815 60.815 59.265 1.550 RESID 18 (W): CB 29.900 29.900 29.152 0.748 RESID 18 (W): H 8.456 8.456 8.498 -0.042 RESID 19 (N): HA 4.331 4.331 4.552 -0.221 RESID 19 (N): CA 57.260 57.260 56.407 0.853 RESID 19 (N): CB 40.029 40.029 38.532 1.497 RESID 19 (N): H 7.768 7.768 7.712 0.056 RESID 20 (V): HA 3.728 3.728 3.914 -0.186 RESID 20 (V): CA 65.593 65.593 63.731 1.862 RESID 20 (V): CB 32.363 32.363 31.472 0.891 RESID 20 (V): H 7.983 7.983 8.154 -0.171 RESID 21 (T): HA 3.886 3.886 4.159 -0.273 RESID 21 (T): CA 65.003 65.003 65.012 -0.009 RESID 21 (T): CB 69.837 69.837 68.914 0.923 RESID 21 (T): H 7.523 7.523 7.959 -0.436 RESID 22 (L): HA 4.311 4.311 4.119 0.192 RESID 22 (L): CA 56.094 56.094 56.452 -0.358 RESID 22 (L): CB 42.641 42.641 42.480 0.161 RESID 22 (L): H 7.598 7.598 7.478 0.120 RESID 23 (R): HA 4.370 4.370 4.175 0.195 RESID 23 (R): CA 56.977 56.977 56.087 0.890 RESID 23 (R): CB 30.139 30.139 27.721 2.418 RESID 23 (R): H 7.480 7.480 8.011 -0.531 RESID 24 (P): HA 4.391 4.391 4.447 -0.056 RESID 24 (P): CA 65.036 65.036 62.743 2.293 RESID 24 (P): CB 32.233 32.233 32.411 -0.178 RESID 25 (E): HA 4.352 4.352 4.042 0.310 RESID 25 (E): CA 57.150 57.150 57.677 -0.527 RESID 25 (E): CB 29.234 29.234 29.315 -0.081 RESID 25 (E): H 8.002 8.002 8.717 -0.715 N HA C CA CB H RESID 3 (A): ----- -0.115 ----- 1.271 0.162 0.080 RESID 4 (L): ----- -0.392 ----- 2.710 0.676 -0.159 RESID 5 (V): ----- -0.439 ----- 0.486 0.667 -0.491 RESID 6 (N): ----- 0.014 ----- 0.374 0.468 -0.413 RESID 7 (S): ----- 0.223 ----- -0.381 0.658 -0.116 RESID 8 (Y): ----- 0.031 ----- 2.257 1.031 0.209 RESID 9 (L): ----- 0.599 ----- 0.896 1.231 1.161 RESID 10 (W): ----- 0.228 ----- 2.480 -0.193 0.568 RESID 11 (Q): ----- 0.105 ----- 0.679 0.990 0.343 RESID 12 (R): ----- -0.106 ----- 0.767 0.186 -0.324 RESID 13 (W): ----- -0.183 ----- 3.735 -1.270 1.164 RESID 14 (E): ----- 0.135 ----- 0.540 -0.582 0.920 RESID 15 (N): ----- -0.064 ----- 0.884 1.379 -0.302 RESID 16 (W): ----- -0.168 ----- 1.548 -0.324 0.317 RESID 17 (F): ----- 0.408 ----- 0.596 1.005 0.832 RESID 18 (W): ----- 0.205 ----- 1.550 0.748 -0.042 RESID 19 (N): ----- -0.221 ----- 0.853 1.497 0.056 RESID 20 (V): ----- -0.186 ----- 1.862 0.891 -0.171 RESID 21 (T): ----- -0.273 ----- -0.009 0.923 -0.436 RESID 22 (L): ----- 0.192 ----- -0.358 0.161 0.120 RESID 23 (R): ----- 0.195 ----- 0.890 2.418 -0.531 RESID 24 (P): ----- -0.056 ----- 2.293 -0.178 ----- RESID 25 (E): ----- 0.310 ----- -0.527 -0.081 -0.715 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 24 Average Difference: -0.006 +/- 0.260 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: 1.492 ppm Count: 24 Average Difference: -1.062 +/- 1.070 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 24 Average Difference: -0.519 +/- 0.782 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 23 Average Difference: -0.105 +/- 0.538 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.905 -0.294 RESID 2 (S): CA 58.466 58.466 58.155 0.311 RESID 2 (S): CB 65.003 65.003 65.482 -0.479 RESID 2 (S): H 8.606 8.606 8.968 -0.362 RESID 3 (A): HA 4.354 4.354 4.462 -0.108 RESID 3 (A): CA 54.477 54.477 53.964 0.513 RESID 3 (A): CB 19.356 19.356 19.114 0.242 RESID 3 (A): H 8.654 8.654 8.704 -0.050 RESID 4 (L): HA 4.270 4.270 4.419 -0.149 RESID 4 (L): CA 57.815 57.815 55.887 1.928 RESID 4 (L): CB 43.003 43.003 42.204 0.799 RESID 4 (L): H 7.954 7.954 8.198 -0.244 RESID 5 (V): HA 3.879 3.879 4.148 -0.269 RESID 5 (V): CA 65.477 65.477 64.296 1.181 RESID 5 (V): CB 33.015 33.015 33.123 -0.108 RESID 5 (V): H 7.494 7.494 7.751 -0.257 RESID 6 (N): HA 4.634 4.634 4.567 0.067 RESID 6 (N): CA 56.086 56.086 56.969 -0.883 RESID 6 (N): CB 39.008 39.008 38.432 0.576 RESID 6 (N): H 7.994 7.994 8.283 -0.289 RESID 7 (S): HA 4.429 4.429 4.376 0.053 RESID 7 (S): CA 62.214 62.214 62.799 -0.585 RESID 7 (S): CB 64.026 64.026 63.346 0.680 RESID 7 (S): H 8.222 8.222 7.835 0.387 RESID 8 (Y): HA 4.430 4.430 4.343 0.087 RESID 8 (Y): CA 61.958 61.958 61.217 0.741 RESID 8 (Y): CB 38.940 38.940 38.336 0.604 RESID 8 (Y): H 8.191 8.191 8.340 -0.149 RESID 9 (L): HA 4.058 4.058 3.723 0.335 RESID 9 (L): CA 58.791 58.791 57.811 0.980 RESID 9 (L): CB 42.528 42.528 41.311 1.217 RESID 9 (L): H 8.306 8.306 8.021 0.285 RESID 10 (W): HA 4.610 4.610 4.373 0.237 RESID 10 (W): CA 61.451 61.451 61.603 -0.152 RESID 10 (W): CB 30.043 30.043 29.368 0.675 RESID 10 (W): H 8.281 8.281 8.993 -0.712 RESID 11 (Q): HA 3.999 3.999 3.187 0.812 RESID 11 (Q): CA 60.083 60.083 59.414 0.669 RESID 11 (Q): CB 29.430 29.430 28.314 1.116 RESID 11 (Q): H 8.275 8.275 8.637 -0.362 RESID 12 (R): HA 4.072 4.072 3.997 0.075 RESID 12 (R): CA 59.855 59.855 59.079 0.776 RESID 12 (R): CB 30.288 30.288 29.711 0.577 RESID 12 (R): H 8.158 8.158 7.567 0.591 RESID 13 (W): HA 4.413 4.413 4.355 0.058 RESID 13 (W): CA 62.193 62.193 60.145 2.048 RESID 13 (W): CB 29.421 29.421 28.974 0.447 RESID 13 (W): H 8.425 8.425 8.015 0.410 RESID 14 (E): HA 3.698 3.698 2.856 0.842 RESID 14 (E): CA 59.978 59.978 58.889 1.089 RESID 14 (E): CB 28.680 28.680 28.790 -0.110 RESID 14 (E): H 8.774 8.774 7.304 1.470 RESID 15 (N): HA 4.495 4.495 4.406 0.089 RESID 15 (N): CA 57.566 57.566 56.760 0.806 RESID 15 (N): CB 40.028 40.028 38.600 1.428 RESID 15 (N): H 8.059 8.059 8.131 -0.072 RESID 16 (W): HA 4.238 4.238 4.263 -0.025 RESID 16 (W): CA 62.245 62.245 60.930 1.315 RESID 16 (W): CB 29.191 29.191 29.367 -0.176 RESID 16 (W): H 8.071 8.071 8.092 -0.021 RESID 17 (F): HA 3.446 3.446 3.016 0.430 RESID 17 (F): CA 62.026 62.026 61.114 0.912 RESID 17 (F): CB 39.605 39.605 38.031 1.574 RESID 17 (F): H 8.768 8.768 7.793 0.975 RESID 18 (W): HA 4.223 4.223 3.637 0.586 RESID 18 (W): CA 60.815 60.815 59.595 1.220 RESID 18 (W): CB 29.900 29.900 28.865 1.035 RESID 18 (W): H 8.456 8.456 8.463 -0.007 RESID 19 (N): HA 4.331 4.331 4.374 -0.043 RESID 19 (N): CA 57.260 57.260 56.742 0.518 RESID 19 (N): CB 40.029 40.029 38.361 1.668 RESID 19 (N): H 7.768 7.768 8.088 -0.320 RESID 20 (V): HA 3.728 3.728 4.123 -0.395 RESID 20 (V): CA 65.593 65.593 64.357 1.236 RESID 20 (V): CB 32.363 32.363 30.648 1.715 RESID 20 (V): H 7.983 7.983 7.527 0.456 RESID 21 (T): HA 3.886 3.886 3.887 -0.001 RESID 21 (T): CA 65.003 65.003 65.112 -0.109 RESID 21 (T): CB 69.837 69.837 68.841 0.996 RESID 21 (T): H 7.523 7.523 7.457 0.066 RESID 22 (L): HA 4.311 4.311 4.240 0.071 RESID 22 (L): CA 56.094 56.094 56.359 -0.265 RESID 22 (L): CB 42.641 42.641 43.166 -0.526 RESID 22 (L): H 7.598 7.598 8.088 -0.490 RESID 23 (R): HA 4.370 4.370 4.731 -0.361 RESID 23 (R): CA 56.977 56.977 52.895 4.082 RESID 23 (R): CB 30.139 30.139 30.157 -0.018 RESID 23 (R): H 7.480 7.480 7.653 -0.173 RESID 24 (P): HA 4.391 4.391 4.552 -0.161 RESID 24 (P): CA 65.036 65.036 62.504 2.532 RESID 24 (P): CB 32.233 32.233 32.575 -0.342 RESID 25 (E): HA 4.352 4.352 4.425 -0.073 RESID 25 (E): CA 57.150 57.150 57.707 -0.557 RESID 25 (E): CB 29.234 29.234 30.167 -0.933 RESID 25 (E): H 8.002 8.002 8.890 -0.888 N HA C CA CB H RESID 3 (A): ----- -0.108 ----- 0.513 0.242 -0.050 RESID 4 (L): ----- -0.149 ----- 1.928 0.799 -0.244 RESID 5 (V): ----- -0.269 ----- 1.181 -0.108 -0.257 RESID 6 (N): ----- 0.067 ----- -0.883 0.576 -0.289 RESID 7 (S): ----- 0.053 ----- -0.585 0.680 0.387 RESID 8 (Y): ----- 0.087 ----- 0.741 0.604 -0.149 RESID 9 (L): ----- 0.335 ----- 0.980 1.217 0.285 RESID 10 (W): ----- 0.237 ----- -0.152 0.675 -0.712 RESID 11 (Q): ----- 0.812 ----- 0.669 1.116 -0.362 RESID 12 (R): ----- 0.075 ----- 0.776 0.577 0.591 RESID 13 (W): ----- 0.058 ----- 2.048 0.447 0.410 RESID 14 (E): ----- 0.842 ----- 1.089 -0.110 1.470 RESID 15 (N): ----- 0.089 ----- 0.806 1.428 -0.072 RESID 16 (W): ----- -0.025 ----- 1.315 -0.176 -0.021 RESID 17 (F): ----- 0.430 ----- 0.912 1.574 0.975 RESID 18 (W): ----- 0.586 ----- 1.220 1.035 -0.007 RESID 19 (N): ----- -0.043 ----- 0.518 1.668 -0.320 RESID 20 (V): ----- -0.395 ----- 1.236 1.715 0.456 RESID 21 (T): ----- -0.001 ----- -0.109 0.996 0.066 RESID 22 (L): ----- 0.071 ----- -0.265 -0.526 -0.490 RESID 23 (R): ----- -0.361 ----- 4.082 -0.018 -0.173 RESID 24 (P): ----- -0.161 ----- 2.532 -0.342 ----- RESID 25 (E): ----- -0.073 ----- -0.557 -0.933 -0.888 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 24 Average Difference: -0.078 +/- 0.328 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: 1.362 ppm Count: 24 Average Difference: -0.846 +/- 1.090 ppm DATA CS_STAT_INFO CB RMS: 0.900 ppm Count: 24 Average Difference: -0.527 +/- 0.745 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 23 Average Difference: -0.011 +/- 0.533 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.854 -0.243 RESID 2 (S): CA 58.466 58.466 57.406 1.060 RESID 2 (S): CB 65.003 65.003 64.410 0.593 RESID 2 (S): H 8.606 8.606 8.287 0.319 RESID 3 (A): HA 4.354 4.354 4.554 -0.200 RESID 3 (A): CA 54.477 54.477 53.144 1.333 RESID 3 (A): CB 19.356 19.356 19.055 0.301 RESID 3 (A): H 8.654 8.654 8.392 0.262 RESID 4 (L): HA 4.270 4.270 4.769 -0.499 RESID 4 (L): CA 57.815 57.815 55.824 1.991 RESID 4 (L): CB 43.003 43.003 42.472 0.531 RESID 4 (L): H 7.954 7.954 7.986 -0.032 RESID 5 (V): HA 3.879 3.879 4.137 -0.258 RESID 5 (V): CA 65.477 65.477 64.322 1.155 RESID 5 (V): CB 33.015 33.015 32.696 0.319 RESID 5 (V): H 7.494 7.494 7.653 -0.159 RESID 6 (N): HA 4.634 4.634 4.579 0.055 RESID 6 (N): CA 56.086 56.086 56.400 -0.314 RESID 6 (N): CB 39.008 39.008 38.374 0.634 RESID 6 (N): H 7.994 7.994 8.387 -0.393 RESID 7 (S): HA 4.429 4.429 4.439 -0.010 RESID 7 (S): CA 62.214 62.214 62.686 -0.472 RESID 7 (S): CB 64.026 64.026 63.063 0.963 RESID 7 (S): H 8.222 8.222 8.433 -0.211 RESID 8 (Y): HA 4.430 4.430 4.637 -0.207 RESID 8 (Y): CA 61.958 61.958 60.582 1.376 RESID 8 (Y): CB 38.940 38.940 38.331 0.608 RESID 8 (Y): H 8.191 8.191 8.168 0.023 RESID 9 (L): HA 4.058 4.058 3.717 0.341 RESID 9 (L): CA 58.791 58.791 57.784 1.007 RESID 9 (L): CB 42.528 42.528 40.983 1.545 RESID 9 (L): H 8.306 8.306 7.820 0.486 RESID 10 (W): HA 4.610 4.610 4.386 0.224 RESID 10 (W): CA 61.451 61.451 61.430 0.021 RESID 10 (W): CB 30.043 30.043 29.377 0.666 RESID 10 (W): H 8.281 8.281 9.011 -0.730 RESID 11 (Q): HA 3.999 3.999 3.043 0.956 RESID 11 (Q): CA 60.083 60.083 59.891 0.192 RESID 11 (Q): CB 29.430 29.430 28.324 1.106 RESID 11 (Q): H 8.275 8.275 8.758 -0.483 RESID 12 (R): HA 4.072 4.072 3.981 0.091 RESID 12 (R): CA 59.855 59.855 59.743 0.112 RESID 12 (R): CB 30.288 30.288 30.118 0.170 RESID 12 (R): H 8.158 8.158 7.562 0.596 RESID 13 (W): HA 4.413 4.413 4.418 -0.005 RESID 13 (W): CA 62.193 62.193 59.655 2.538 RESID 13 (W): CB 29.421 29.421 29.134 0.287 RESID 13 (W): H 8.425 8.425 7.236 1.189 RESID 14 (E): HA 3.698 3.698 2.458 1.240 RESID 14 (E): CA 59.978 59.978 58.804 1.174 RESID 14 (E): CB 28.680 28.680 28.894 -0.214 RESID 14 (E): H 8.774 8.774 7.291 1.483 RESID 15 (N): HA 4.495 4.495 4.401 0.094 RESID 15 (N): CA 57.566 57.566 56.327 1.240 RESID 15 (N): CB 40.028 40.028 38.605 1.423 RESID 15 (N): H 8.059 8.059 8.023 0.036 RESID 16 (W): HA 4.238 4.238 4.325 -0.087 RESID 16 (W): CA 62.245 62.245 60.291 1.954 RESID 16 (W): CB 29.191 29.191 29.574 -0.383 RESID 16 (W): H 8.071 8.071 7.760 0.311 RESID 17 (F): HA 3.446 3.446 2.974 0.472 RESID 17 (F): CA 62.026 62.026 61.153 0.873 RESID 17 (F): CB 39.605 39.605 38.040 1.565 RESID 17 (F): H 8.768 8.768 8.010 0.758 RESID 18 (W): HA 4.223 4.223 3.854 0.369 RESID 18 (W): CA 60.815 60.815 58.979 1.836 RESID 18 (W): CB 29.900 29.900 28.901 0.999 RESID 18 (W): H 8.456 8.456 8.150 0.305 RESID 19 (N): HA 4.331 4.331 4.389 -0.058 RESID 19 (N): CA 57.260 57.260 56.215 1.045 RESID 19 (N): CB 40.029 40.029 38.666 1.363 RESID 19 (N): H 7.768 7.768 7.362 0.406 RESID 20 (V): HA 3.728 3.728 4.186 -0.458 RESID 20 (V): CA 65.593 65.593 63.729 1.864 RESID 20 (V): CB 32.363 32.363 32.200 0.163 RESID 20 (V): H 7.983 7.983 6.997 0.986 RESID 21 (T): HA 3.886 3.886 3.930 -0.044 RESID 21 (T): CA 65.003 65.003 64.768 0.235 RESID 21 (T): CB 69.837 69.837 68.490 1.347 RESID 21 (T): H 7.523 7.523 8.036 -0.513 RESID 22 (L): HA 4.311 4.311 4.239 0.072 RESID 22 (L): CA 56.094 56.094 55.586 0.508 RESID 22 (L): CB 42.641 42.641 42.702 -0.061 RESID 22 (L): H 7.598 7.598 7.526 0.072 RESID 23 (R): HA 4.370 4.370 4.047 0.323 RESID 23 (R): CA 56.977 56.977 55.797 1.179 RESID 23 (R): CB 30.139 30.139 29.349 0.791 RESID 23 (R): H 7.480 7.480 7.619 -0.139 RESID 24 (P): HA 4.391 4.391 4.470 -0.079 RESID 24 (P): CA 65.036 65.036 62.567 2.469 RESID 24 (P): CB 32.233 32.233 30.339 1.894 RESID 25 (E): HA 4.352 4.352 3.757 0.595 RESID 25 (E): CA 57.150 57.150 57.320 -0.170 RESID 25 (E): CB 29.234 29.234 28.791 0.443 RESID 25 (E): H 8.002 8.002 8.124 -0.122 N HA C CA CB H RESID 3 (A): ----- -0.200 ----- 1.333 0.301 0.262 RESID 4 (L): ----- -0.499 ----- 1.991 0.531 -0.032 RESID 5 (V): ----- -0.258 ----- 1.155 0.319 -0.159 RESID 6 (N): ----- 0.055 ----- -0.314 0.634 -0.393 RESID 7 (S): ----- -0.010 ----- -0.472 0.963 -0.211 RESID 8 (Y): ----- -0.207 ----- 1.376 0.608 0.023 RESID 9 (L): ----- 0.341 ----- 1.007 1.545 0.486 RESID 10 (W): ----- 0.224 ----- 0.021 0.666 -0.730 RESID 11 (Q): ----- 0.956 ----- 0.192 1.106 -0.483 RESID 12 (R): ----- 0.091 ----- 0.112 0.170 0.596 RESID 13 (W): ----- -0.005 ----- 2.538 0.287 1.189 RESID 14 (E): ----- 1.240 ----- 1.174 -0.214 1.483 RESID 15 (N): ----- 0.094 ----- 1.240 1.423 0.036 RESID 16 (W): ----- -0.087 ----- 1.954 -0.383 0.311 RESID 17 (F): ----- 0.472 ----- 0.873 1.565 0.758 RESID 18 (W): ----- 0.369 ----- 1.836 0.999 0.305 RESID 19 (N): ----- -0.058 ----- 1.045 1.363 0.406 RESID 20 (V): ----- -0.458 ----- 1.864 0.163 0.986 RESID 21 (T): ----- -0.044 ----- 0.235 1.347 -0.513 RESID 22 (L): ----- 0.072 ----- 0.508 -0.061 0.072 RESID 23 (R): ----- 0.323 ----- 1.179 0.791 -0.139 RESID 24 (P): ----- -0.079 ----- 2.469 1.894 ----- RESID 25 (E): ----- 0.595 ----- -0.170 0.443 -0.122 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.416 ppm Count: 24 Average Difference: -0.112 +/- 0.409 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: 1.310 ppm Count: 24 Average Difference: -1.009 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.924 ppm Count: 24 Average Difference: -0.711 +/- 0.602 ppm DATA CS_STAT_INFO HN RMS: 0.574 ppm Count: 23 Average Difference: -0.193 +/- 0.552 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.749 -0.138 RESID 2 (S): CA 58.466 58.466 57.828 0.638 RESID 2 (S): CB 65.003 65.003 64.692 0.311 RESID 2 (S): H 8.606 8.606 8.547 0.059 RESID 3 (A): HA 4.354 4.354 4.737 -0.383 RESID 3 (A): CA 54.477 54.477 53.453 1.024 RESID 3 (A): CB 19.356 19.356 19.100 0.256 RESID 3 (A): H 8.654 8.654 8.680 -0.026 RESID 4 (L): HA 4.270 4.270 4.469 -0.199 RESID 4 (L): CA 57.815 57.815 56.956 0.858 RESID 4 (L): CB 43.003 43.003 41.640 1.363 RESID 4 (L): H 7.954 7.954 7.975 -0.021 RESID 5 (V): HA 3.879 3.879 3.862 0.017 RESID 5 (V): CA 65.477 65.477 66.685 -1.208 RESID 5 (V): CB 33.015 33.015 31.544 1.471 RESID 5 (V): H 7.494 7.494 7.986 -0.492 RESID 6 (N): HA 4.634 4.634 4.472 0.162 RESID 6 (N): CA 56.086 56.086 56.407 -0.321 RESID 6 (N): CB 39.008 39.008 38.130 0.877 RESID 6 (N): H 7.994 7.994 8.264 -0.270 RESID 7 (S): HA 4.429 4.429 4.325 0.104 RESID 7 (S): CA 62.214 62.214 61.903 0.311 RESID 7 (S): CB 64.026 64.026 63.303 0.723 RESID 7 (S): H 8.222 8.222 7.743 0.479 RESID 8 (Y): HA 4.430 4.430 4.346 0.084 RESID 8 (Y): CA 61.958 61.958 60.804 1.153 RESID 8 (Y): CB 38.940 38.940 38.387 0.553 RESID 8 (Y): H 8.191 8.191 7.962 0.229 RESID 9 (L): HA 4.058 4.058 3.353 0.705 RESID 9 (L): CA 58.791 58.791 57.083 1.708 RESID 9 (L): CB 42.528 42.528 41.066 1.462 RESID 9 (L): H 8.306 8.306 8.269 0.037 RESID 10 (W): HA 4.610 4.610 4.238 0.372 RESID 10 (W): CA 61.451 61.451 59.768 1.683 RESID 10 (W): CB 30.043 30.043 29.747 0.296 RESID 10 (W): H 8.281 8.281 8.677 -0.396 RESID 11 (Q): HA 3.999 3.999 3.769 0.230 RESID 11 (Q): CA 60.083 60.083 59.508 0.575 RESID 11 (Q): CB 29.430 29.430 28.630 0.800 RESID 11 (Q): H 8.275 8.275 7.958 0.317 RESID 12 (R): HA 4.072 4.072 4.023 0.049 RESID 12 (R): CA 59.855 59.855 59.735 0.120 RESID 12 (R): CB 30.288 30.288 29.852 0.436 RESID 12 (R): H 8.158 8.158 7.635 0.523 RESID 13 (W): HA 4.413 4.413 4.242 0.171 RESID 13 (W): CA 62.193 62.193 60.035 2.158 RESID 13 (W): CB 29.421 29.421 29.799 -0.378 RESID 13 (W): H 8.425 8.425 8.116 0.309 RESID 14 (E): HA 3.698 3.698 3.591 0.107 RESID 14 (E): CA 59.978 59.978 58.922 1.056 RESID 14 (E): CB 28.680 28.680 28.957 -0.277 RESID 14 (E): H 8.774 8.774 7.736 1.038 RESID 15 (N): HA 4.495 4.495 4.517 -0.022 RESID 15 (N): CA 57.566 57.566 56.897 0.669 RESID 15 (N): CB 40.028 40.028 38.709 1.319 RESID 15 (N): H 8.059 8.059 8.586 -0.527 RESID 16 (W): HA 4.238 4.238 4.394 -0.156 RESID 16 (W): CA 62.245 62.245 60.964 1.281 RESID 16 (W): CB 29.191 29.191 29.489 -0.298 RESID 16 (W): H 8.071 8.071 8.110 -0.039 RESID 17 (F): HA 3.446 3.446 2.997 0.449 RESID 17 (F): CA 62.026 62.026 61.803 0.223 RESID 17 (F): CB 39.605 39.605 38.569 1.036 RESID 17 (F): H 8.768 8.768 7.860 0.908 RESID 18 (W): HA 4.223 4.223 4.095 0.128 RESID 18 (W): CA 60.815 60.815 59.233 1.582 RESID 18 (W): CB 29.900 29.900 29.384 0.516 RESID 18 (W): H 8.456 8.456 8.652 -0.196 RESID 19 (N): HA 4.331 4.331 4.476 -0.145 RESID 19 (N): CA 57.260 57.260 56.506 0.754 RESID 19 (N): CB 40.029 40.029 38.580 1.449 RESID 19 (N): H 7.768 7.768 7.961 -0.193 RESID 20 (V): HA 3.728 3.728 3.777 -0.049 RESID 20 (V): CA 65.593 65.593 65.001 0.592 RESID 20 (V): CB 32.363 32.363 31.796 0.567 RESID 20 (V): H 7.983 7.983 8.308 -0.325 RESID 21 (T): HA 3.886 3.886 4.038 -0.152 RESID 21 (T): CA 65.003 65.003 65.226 -0.223 RESID 21 (T): CB 69.837 69.837 69.161 0.676 RESID 21 (T): H 7.523 7.523 7.302 0.221 RESID 22 (L): HA 4.311 4.311 4.286 0.025 RESID 22 (L): CA 56.094 56.094 56.541 -0.446 RESID 22 (L): CB 42.641 42.641 43.496 -0.855 RESID 22 (L): H 7.598 7.598 8.146 -0.548 RESID 23 (R): HA 4.370 4.370 4.666 -0.296 RESID 23 (R): CA 56.977 56.977 53.329 3.648 RESID 23 (R): CB 30.139 30.139 32.039 -1.900 RESID 23 (R): H 7.480 7.480 8.031 -0.551 RESID 24 (P): HA 4.391 4.391 4.696 -0.305 RESID 24 (P): CA 65.036 65.036 63.104 1.932 RESID 24 (P): CB 32.233 32.233 30.907 1.326 RESID 25 (E): HA 4.352 4.352 4.294 0.058 RESID 25 (E): CA 57.150 57.150 57.315 -0.164 RESID 25 (E): CB 29.234 29.234 30.920 -1.686 RESID 25 (E): H 8.002 8.002 8.528 -0.526 N HA C CA CB H RESID 3 (A): ----- -0.383 ----- 1.024 0.256 -0.026 RESID 4 (L): ----- -0.199 ----- 0.858 1.363 -0.021 RESID 5 (V): ----- 0.017 ----- -1.208 1.471 -0.492 RESID 6 (N): ----- 0.162 ----- -0.321 0.877 -0.270 RESID 7 (S): ----- 0.104 ----- 0.311 0.723 0.479 RESID 8 (Y): ----- 0.084 ----- 1.153 0.553 0.229 RESID 9 (L): ----- 0.705 ----- 1.708 1.462 0.037 RESID 10 (W): ----- 0.372 ----- 1.683 0.296 -0.396 RESID 11 (Q): ----- 0.230 ----- 0.575 0.800 0.317 RESID 12 (R): ----- 0.049 ----- 0.120 0.436 0.523 RESID 13 (W): ----- 0.171 ----- 2.158 -0.378 0.309 RESID 14 (E): ----- 0.107 ----- 1.056 -0.277 1.038 RESID 15 (N): ----- -0.022 ----- 0.669 1.319 -0.527 RESID 16 (W): ----- -0.156 ----- 1.281 -0.298 -0.039 RESID 17 (F): ----- 0.449 ----- 0.223 1.036 0.908 RESID 18 (W): ----- 0.128 ----- 1.582 0.516 -0.196 RESID 19 (N): ----- -0.145 ----- 0.754 1.449 -0.193 RESID 20 (V): ----- -0.049 ----- 0.592 0.567 -0.325 RESID 21 (T): ----- -0.152 ----- -0.223 0.676 0.221 RESID 22 (L): ----- 0.025 ----- -0.446 -0.855 -0.548 RESID 23 (R): ----- -0.296 ----- 3.648 -1.900 -0.551 RESID 24 (P): ----- -0.305 ----- 1.932 1.326 ----- RESID 25 (E): ----- 0.058 ----- -0.164 -1.686 -0.526 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 24 Average Difference: -0.034 +/- 0.249 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: 1.290 ppm Count: 24 Average Difference: -0.817 +/- 1.020 ppm DATA CS_STAT_INFO CB RMS: 1.001 ppm Count: 24 Average Difference: -0.419 +/- 0.929 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 23 Average Difference: -0.000 +/- 0.453 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.183 0.428 RESID 2 (S): CA 58.466 58.466 59.067 -0.601 RESID 2 (S): CB 65.003 65.003 63.347 1.656 RESID 2 (S): H 8.606 8.606 8.380 0.226 RESID 3 (A): HA 4.354 4.354 4.373 -0.019 RESID 3 (A): CA 54.477 54.477 53.101 1.376 RESID 3 (A): CB 19.356 19.356 19.424 -0.068 RESID 3 (A): H 8.654 8.654 8.211 0.443 RESID 4 (L): HA 4.270 4.270 4.569 -0.299 RESID 4 (L): CA 57.815 57.815 55.734 2.081 RESID 4 (L): CB 43.003 43.003 42.558 0.445 RESID 4 (L): H 7.954 7.954 8.603 -0.649 RESID 5 (V): HA 3.879 3.879 4.035 -0.156 RESID 5 (V): CA 65.477 65.477 64.831 0.646 RESID 5 (V): CB 33.015 33.015 32.636 0.379 RESID 5 (V): H 7.494 7.494 7.594 -0.100 RESID 6 (N): HA 4.634 4.634 4.561 0.073 RESID 6 (N): CA 56.086 56.086 56.782 -0.696 RESID 6 (N): CB 39.008 39.008 38.610 0.398 RESID 6 (N): H 7.994 7.994 8.641 -0.647 RESID 7 (S): HA 4.429 4.429 4.362 0.067 RESID 7 (S): CA 62.214 62.214 62.559 -0.345 RESID 7 (S): CB 64.026 64.026 63.217 0.809 RESID 7 (S): H 8.222 8.222 8.318 -0.096 RESID 8 (Y): HA 4.430 4.430 4.408 0.022 RESID 8 (Y): CA 61.958 61.958 60.601 1.357 RESID 8 (Y): CB 38.940 38.940 38.458 0.482 RESID 8 (Y): H 8.191 8.191 7.949 0.242 RESID 9 (L): HA 4.058 4.058 3.629 0.429 RESID 9 (L): CA 58.791 58.791 58.117 0.674 RESID 9 (L): CB 42.528 42.528 41.761 0.767 RESID 9 (L): H 8.306 8.306 8.153 0.153 RESID 10 (W): HA 4.610 4.610 4.443 0.167 RESID 10 (W): CA 61.451 61.451 61.151 0.300 RESID 10 (W): CB 30.043 30.043 29.549 0.494 RESID 10 (W): H 8.281 8.281 8.707 -0.426 RESID 11 (Q): HA 3.999 3.999 3.057 0.942 RESID 11 (Q): CA 60.083 60.083 59.199 0.884 RESID 11 (Q): CB 29.430 29.430 28.143 1.286 RESID 11 (Q): H 8.275 8.275 8.554 -0.279 RESID 12 (R): HA 4.072 4.072 3.964 0.108 RESID 12 (R): CA 59.855 59.855 59.590 0.265 RESID 12 (R): CB 30.288 30.288 29.772 0.516 RESID 12 (R): H 8.158 8.158 8.248 -0.090 RESID 13 (W): HA 4.413 4.413 4.352 0.061 RESID 13 (W): CA 62.193 62.193 59.678 2.515 RESID 13 (W): CB 29.421 29.421 28.992 0.429 RESID 13 (W): H 8.425 8.425 7.248 1.177 RESID 14 (E): HA 3.698 3.698 2.757 0.941 RESID 14 (E): CA 59.978 59.978 58.961 1.017 RESID 14 (E): CB 28.680 28.680 28.560 0.120 RESID 14 (E): H 8.774 8.774 7.202 1.572 RESID 15 (N): HA 4.495 4.495 4.415 0.080 RESID 15 (N): CA 57.566 57.566 57.005 0.561 RESID 15 (N): CB 40.028 40.028 38.577 1.451 RESID 15 (N): H 8.059 8.059 8.262 -0.203 RESID 16 (W): HA 4.238 4.238 4.310 -0.072 RESID 16 (W): CA 62.245 62.245 60.714 1.531 RESID 16 (W): CB 29.191 29.191 29.485 -0.294 RESID 16 (W): H 8.071 8.071 7.830 0.241 RESID 17 (F): HA 3.446 3.446 3.145 0.301 RESID 17 (F): CA 62.026 62.026 61.298 0.728 RESID 17 (F): CB 39.605 39.605 38.086 1.519 RESID 17 (F): H 8.768 8.768 8.159 0.609 RESID 18 (W): HA 4.223 4.223 4.082 0.141 RESID 18 (W): CA 60.815 60.815 58.324 2.491 RESID 18 (W): CB 29.900 29.900 29.873 0.026 RESID 18 (W): H 8.456 8.456 7.915 0.541 RESID 19 (N): HA 4.331 4.331 4.402 -0.071 RESID 19 (N): CA 57.260 57.260 56.747 0.513 RESID 19 (N): CB 40.029 40.029 38.362 1.667 RESID 19 (N): H 7.768 7.768 8.662 -0.894 RESID 20 (V): HA 3.728 3.728 3.721 0.007 RESID 20 (V): CA 65.593 65.593 65.702 -0.109 RESID 20 (V): CB 32.363 32.363 30.800 1.563 RESID 20 (V): H 7.983 7.983 7.898 0.085 RESID 21 (T): HA 3.886 3.886 4.175 -0.289 RESID 21 (T): CA 65.003 65.003 64.189 0.814 RESID 21 (T): CB 69.837 69.837 69.423 0.414 RESID 21 (T): H 7.523 7.523 7.223 0.300 RESID 22 (L): HA 4.311 4.311 4.588 -0.277 RESID 22 (L): CA 56.094 56.094 54.864 1.230 RESID 22 (L): CB 42.641 42.641 41.972 0.669 RESID 22 (L): H 7.598 7.598 8.154 -0.556 RESID 23 (R): HA 4.370 4.370 4.110 0.260 RESID 23 (R): CA 56.977 56.977 59.177 -2.200 RESID 23 (R): CB 30.139 30.139 28.981 1.158 RESID 23 (R): H 7.480 7.480 7.480 -0.000 RESID 24 (P): HA 4.391 4.391 4.429 -0.038 RESID 24 (P): CA 65.036 65.036 63.053 1.983 RESID 24 (P): CB 32.233 32.233 30.093 2.140 RESID 25 (E): HA 4.352 4.352 4.368 -0.016 RESID 25 (E): CA 57.150 57.150 55.962 1.188 RESID 25 (E): CB 29.234 29.234 30.625 -1.391 RESID 25 (E): H 8.002 8.002 8.071 -0.069 N HA C CA CB H RESID 3 (A): ----- -0.019 ----- 1.376 -0.068 0.443 RESID 4 (L): ----- -0.299 ----- 2.081 0.445 -0.649 RESID 5 (V): ----- -0.156 ----- 0.646 0.379 -0.100 RESID 6 (N): ----- 0.073 ----- -0.696 0.398 -0.647 RESID 7 (S): ----- 0.067 ----- -0.345 0.809 -0.096 RESID 8 (Y): ----- 0.022 ----- 1.357 0.482 0.242 RESID 9 (L): ----- 0.429 ----- 0.674 0.767 0.153 RESID 10 (W): ----- 0.167 ----- 0.300 0.494 -0.426 RESID 11 (Q): ----- 0.942 ----- 0.884 1.286 -0.279 RESID 12 (R): ----- 0.108 ----- 0.265 0.516 -0.090 RESID 13 (W): ----- 0.061 ----- 2.515 0.429 1.177 RESID 14 (E): ----- 0.941 ----- 1.017 0.120 1.572 RESID 15 (N): ----- 0.080 ----- 0.561 1.451 -0.203 RESID 16 (W): ----- -0.072 ----- 1.531 -0.294 0.241 RESID 17 (F): ----- 0.301 ----- 0.728 1.519 0.609 RESID 18 (W): ----- 0.141 ----- 2.491 0.026 0.541 RESID 19 (N): ----- -0.071 ----- 0.513 1.667 -0.894 RESID 20 (V): ----- 0.007 ----- -0.109 1.563 0.085 RESID 21 (T): ----- -0.289 ----- 0.814 0.414 0.300 RESID 22 (L): ----- -0.277 ----- 1.230 0.669 -0.556 RESID 23 (R): ----- 0.260 ----- -2.200 1.158 -0.000 RESID 24 (P): ----- -0.038 ----- 1.983 2.140 ----- RESID 25 (E): ----- -0.016 ----- 1.188 -1.391 -0.069 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 24 Average Difference: -0.116 +/- 0.319 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: 1.295 ppm Count: 24 Average Difference: -0.759 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.026 ppm Count: 24 Average Difference: -0.693 +/- 0.773 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 23 Average Difference: -0.069 +/- 0.571 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.831 -0.220 RESID 2 (S): CA 58.466 58.466 57.868 0.598 RESID 2 (S): CB 65.003 65.003 65.439 -0.436 RESID 2 (S): H 8.606 8.606 8.250 0.356 RESID 3 (A): HA 4.354 4.354 4.585 -0.231 RESID 3 (A): CA 54.477 54.477 53.786 0.691 RESID 3 (A): CB 19.356 19.356 19.187 0.169 RESID 3 (A): H 8.654 8.654 8.635 0.019 RESID 4 (L): HA 4.270 4.270 4.516 -0.246 RESID 4 (L): CA 57.815 57.815 55.620 2.195 RESID 4 (L): CB 43.003 43.003 42.116 0.887 RESID 4 (L): H 7.954 7.954 8.052 -0.098 RESID 5 (V): HA 3.879 3.879 4.110 -0.231 RESID 5 (V): CA 65.477 65.477 65.164 0.313 RESID 5 (V): CB 33.015 33.015 32.149 0.866 RESID 5 (V): H 7.494 7.494 7.839 -0.345 RESID 6 (N): HA 4.634 4.634 4.508 0.126 RESID 6 (N): CA 56.086 56.086 56.559 -0.473 RESID 6 (N): CB 39.008 39.008 38.516 0.492 RESID 6 (N): H 7.994 7.994 8.309 -0.315 RESID 7 (S): HA 4.429 4.429 4.339 0.090 RESID 7 (S): CA 62.214 62.214 62.018 0.196 RESID 7 (S): CB 64.026 64.026 63.232 0.794 RESID 7 (S): H 8.222 8.222 8.139 0.083 RESID 8 (Y): HA 4.430 4.430 4.412 0.018 RESID 8 (Y): CA 61.958 61.958 61.000 0.958 RESID 8 (Y): CB 38.940 38.940 38.634 0.306 RESID 8 (Y): H 8.191 8.191 7.948 0.243 RESID 9 (L): HA 4.058 4.058 3.914 0.144 RESID 9 (L): CA 58.791 58.791 57.595 1.196 RESID 9 (L): CB 42.528 42.528 41.247 1.281 RESID 9 (L): H 8.306 8.306 8.293 0.013 RESID 10 (W): HA 4.610 4.610 5.029 -0.419 RESID 10 (W): CA 61.451 61.451 60.162 1.289 RESID 10 (W): CB 30.043 30.043 30.227 -0.184 RESID 10 (W): H 8.281 8.281 8.453 -0.172 RESID 11 (Q): HA 3.999 3.999 3.553 0.446 RESID 11 (Q): CA 60.083 60.083 59.274 0.809 RESID 11 (Q): CB 29.430 29.430 28.540 0.890 RESID 11 (Q): H 8.275 8.275 8.677 -0.402 RESID 12 (R): HA 4.072 4.072 4.040 0.032 RESID 12 (R): CA 59.855 59.855 59.473 0.382 RESID 12 (R): CB 30.288 30.288 29.627 0.661 RESID 12 (R): H 8.158 8.158 7.680 0.478 RESID 13 (W): HA 4.413 4.413 4.404 0.009 RESID 13 (W): CA 62.193 62.193 59.840 2.353 RESID 13 (W): CB 29.421 29.421 29.140 0.281 RESID 13 (W): H 8.425 8.425 7.805 0.620 RESID 14 (E): HA 3.698 3.698 2.585 1.113 RESID 14 (E): CA 59.978 59.978 59.016 0.963 RESID 14 (E): CB 28.680 28.680 28.785 -0.105 RESID 14 (E): H 8.774 8.774 7.637 1.137 RESID 15 (N): HA 4.495 4.495 4.502 -0.007 RESID 15 (N): CA 57.566 57.566 56.619 0.947 RESID 15 (N): CB 40.028 40.028 38.732 1.296 RESID 15 (N): H 8.059 8.059 8.467 -0.408 RESID 16 (W): HA 4.238 4.238 4.320 -0.082 RESID 16 (W): CA 62.245 62.245 60.549 1.696 RESID 16 (W): CB 29.191 29.191 29.519 -0.328 RESID 16 (W): H 8.071 8.071 8.034 0.037 RESID 17 (F): HA 3.446 3.446 3.136 0.309 RESID 17 (F): CA 62.026 62.026 61.076 0.950 RESID 17 (F): CB 39.605 39.605 38.016 1.589 RESID 17 (F): H 8.768 8.768 8.125 0.643 RESID 18 (W): HA 4.223 4.223 3.819 0.404 RESID 18 (W): CA 60.815 60.815 59.661 1.153 RESID 18 (W): CB 29.900 29.900 28.713 1.187 RESID 18 (W): H 8.456 8.456 8.477 -0.021 RESID 19 (N): HA 4.331 4.331 4.397 -0.066 RESID 19 (N): CA 57.260 57.260 56.273 0.987 RESID 19 (N): CB 40.029 40.029 38.574 1.455 RESID 19 (N): H 7.768 7.768 7.633 0.135 RESID 20 (V): HA 3.728 3.728 4.244 -0.516 RESID 20 (V): CA 65.593 65.593 62.819 2.774 RESID 20 (V): CB 32.363 32.363 31.948 0.415 RESID 20 (V): H 7.983 7.983 7.041 0.942 RESID 21 (T): HA 3.886 3.886 4.189 -0.303 RESID 21 (T): CA 65.003 65.003 63.833 1.170 RESID 21 (T): CB 69.837 69.837 70.260 -0.423 RESID 21 (T): H 7.523 7.523 7.361 0.162 RESID 22 (L): HA 4.311 4.311 4.026 0.285 RESID 22 (L): CA 56.094 56.094 57.520 -1.426 RESID 22 (L): CB 42.641 42.641 42.073 0.568 RESID 22 (L): H 7.598 7.598 7.894 -0.296 RESID 23 (R): HA 4.370 4.370 4.308 0.062 RESID 23 (R): CA 56.977 56.977 58.063 -1.086 RESID 23 (R): CB 30.139 30.139 28.432 1.707 RESID 23 (R): H 7.480 7.480 8.349 -0.869 RESID 24 (P): HA 4.391 4.391 4.400 -0.009 RESID 24 (P): CA 65.036 65.036 62.872 2.164 RESID 24 (P): CB 32.233 32.233 31.290 0.943 RESID 25 (E): HA 4.352 4.352 4.529 -0.177 RESID 25 (E): CA 57.150 57.150 55.545 1.605 RESID 25 (E): CB 29.234 29.234 31.261 -2.027 RESID 25 (E): H 8.002 8.002 8.173 -0.171 N HA C CA CB H RESID 3 (A): ----- -0.231 ----- 0.691 0.169 0.019 RESID 4 (L): ----- -0.246 ----- 2.195 0.887 -0.098 RESID 5 (V): ----- -0.231 ----- 0.313 0.866 -0.345 RESID 6 (N): ----- 0.126 ----- -0.473 0.492 -0.315 RESID 7 (S): ----- 0.090 ----- 0.196 0.794 0.083 RESID 8 (Y): ----- 0.018 ----- 0.958 0.306 0.243 RESID 9 (L): ----- 0.144 ----- 1.196 1.281 0.013 RESID 10 (W): ----- -0.419 ----- 1.289 -0.184 -0.172 RESID 11 (Q): ----- 0.446 ----- 0.809 0.890 -0.402 RESID 12 (R): ----- 0.032 ----- 0.382 0.661 0.478 RESID 13 (W): ----- 0.009 ----- 2.353 0.281 0.620 RESID 14 (E): ----- 1.113 ----- 0.963 -0.105 1.137 RESID 15 (N): ----- -0.007 ----- 0.947 1.296 -0.408 RESID 16 (W): ----- -0.082 ----- 1.696 -0.328 0.037 RESID 17 (F): ----- 0.309 ----- 0.950 1.589 0.643 RESID 18 (W): ----- 0.404 ----- 1.153 1.187 -0.021 RESID 19 (N): ----- -0.066 ----- 0.987 1.455 0.135 RESID 20 (V): ----- -0.516 ----- 2.774 0.415 0.942 RESID 21 (T): ----- -0.303 ----- 1.170 -0.423 0.162 RESID 22 (L): ----- 0.285 ----- -1.426 0.568 -0.296 RESID 23 (R): ----- 0.062 ----- -1.086 1.707 -0.869 RESID 24 (P): ----- -0.009 ----- 2.164 0.943 ----- RESID 25 (E): ----- -0.177 ----- 1.605 -2.027 -0.171 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.330 ppm Count: 24 Average Difference: -0.022 +/- 0.337 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.351 ppm Count: 24 Average Difference: -0.933 +/- 0.998 ppm DATA CS_STAT_INFO CB RMS: 0.960 ppm Count: 24 Average Difference: -0.512 +/- 0.830 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 23 Average Difference: -0.077 +/- 0.466 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.915 -0.304 RESID 2 (S): CA 58.466 58.466 57.763 0.703 RESID 2 (S): CB 65.003 65.003 65.220 -0.217 RESID 2 (S): H 8.606 8.606 8.554 0.052 RESID 3 (A): HA 4.354 4.354 4.506 -0.152 RESID 3 (A): CA 54.477 54.477 54.085 0.392 RESID 3 (A): CB 19.356 19.356 19.092 0.264 RESID 3 (A): H 8.654 8.654 8.659 -0.005 RESID 4 (L): HA 4.270 4.270 4.412 -0.142 RESID 4 (L): CA 57.815 57.815 56.014 1.801 RESID 4 (L): CB 43.003 43.003 41.947 1.056 RESID 4 (L): H 7.954 7.954 8.078 -0.124 RESID 5 (V): HA 3.879 3.879 4.107 -0.228 RESID 5 (V): CA 65.477 65.477 64.365 1.113 RESID 5 (V): CB 33.015 33.015 32.734 0.281 RESID 5 (V): H 7.494 7.494 7.660 -0.166 RESID 6 (N): HA 4.634 4.634 4.570 0.064 RESID 6 (N): CA 56.086 56.086 56.173 -0.087 RESID 6 (N): CB 39.008 39.008 38.568 0.440 RESID 6 (N): H 7.994 7.994 8.128 -0.134 RESID 7 (S): HA 4.429 4.429 4.292 0.137 RESID 7 (S): CA 62.214 62.214 62.124 0.090 RESID 7 (S): CB 64.026 64.026 63.117 0.909 RESID 7 (S): H 8.222 8.222 7.708 0.514 RESID 8 (Y): HA 4.430 4.430 4.484 -0.054 RESID 8 (Y): CA 61.958 61.958 60.542 1.416 RESID 8 (Y): CB 38.940 38.940 38.518 0.422 RESID 8 (Y): H 8.191 8.191 8.272 -0.081 RESID 9 (L): HA 4.058 4.058 3.688 0.370 RESID 9 (L): CA 58.791 58.791 57.647 1.144 RESID 9 (L): CB 42.528 42.528 41.943 0.585 RESID 9 (L): H 8.306 8.306 7.940 0.366 RESID 10 (W): HA 4.610 4.610 4.279 0.331 RESID 10 (W): CA 61.451 61.451 61.556 -0.105 RESID 10 (W): CB 30.043 30.043 29.192 0.851 RESID 10 (W): H 8.281 8.281 8.923 -0.642 RESID 11 (Q): HA 3.999 3.999 3.856 0.143 RESID 11 (Q): CA 60.083 60.083 59.315 0.768 RESID 11 (Q): CB 29.430 29.430 28.451 0.979 RESID 11 (Q): H 8.275 8.275 7.801 0.474 RESID 12 (R): HA 4.072 4.072 4.030 0.042 RESID 12 (R): CA 59.855 59.855 58.223 1.632 RESID 12 (R): CB 30.288 30.288 29.433 0.855 RESID 12 (R): H 8.158 8.158 7.640 0.518 RESID 13 (W): HA 4.413 4.413 4.745 -0.332 RESID 13 (W): CA 62.193 62.193 58.733 3.460 RESID 13 (W): CB 29.421 29.421 31.230 -1.809 RESID 13 (W): H 8.425 8.425 7.602 0.823 RESID 14 (E): HA 3.698 3.698 4.123 -0.425 RESID 14 (E): CA 59.978 59.978 59.398 0.580 RESID 14 (E): CB 28.680 28.680 29.587 -0.906 RESID 14 (E): H 8.774 8.774 8.320 0.454 RESID 15 (N): HA 4.495 4.495 4.597 -0.102 RESID 15 (N): CA 57.566 57.566 56.609 0.957 RESID 15 (N): CB 40.028 40.028 38.742 1.286 RESID 15 (N): H 8.059 8.059 8.213 -0.154 RESID 16 (W): HA 4.238 4.238 4.364 -0.126 RESID 16 (W): CA 62.245 62.245 60.962 1.283 RESID 16 (W): CB 29.191 29.191 29.419 -0.228 RESID 16 (W): H 8.071 8.071 7.864 0.207 RESID 17 (F): HA 3.446 3.446 3.087 0.359 RESID 17 (F): CA 62.026 62.026 61.662 0.364 RESID 17 (F): CB 39.605 39.605 38.804 0.801 RESID 17 (F): H 8.768 8.768 7.809 0.959 RESID 18 (W): HA 4.223 4.223 4.046 0.177 RESID 18 (W): CA 60.815 60.815 59.400 1.415 RESID 18 (W): CB 29.900 29.900 29.287 0.613 RESID 18 (W): H 8.456 8.456 8.525 -0.069 RESID 19 (N): HA 4.331 4.331 4.368 -0.037 RESID 19 (N): CA 57.260 57.260 56.559 0.701 RESID 19 (N): CB 40.029 40.029 38.348 1.681 RESID 19 (N): H 7.768 7.768 7.853 -0.085 RESID 20 (V): HA 3.728 3.728 3.805 -0.077 RESID 20 (V): CA 65.593 65.593 65.167 0.426 RESID 20 (V): CB 32.363 32.363 31.166 1.198 RESID 20 (V): H 7.983 7.983 7.558 0.425 RESID 21 (T): HA 3.886 3.886 4.049 -0.163 RESID 21 (T): CA 65.003 65.003 64.684 0.319 RESID 21 (T): CB 69.837 69.837 69.403 0.434 RESID 21 (T): H 7.523 7.523 7.269 0.254 RESID 22 (L): HA 4.311 4.311 4.246 0.065 RESID 22 (L): CA 56.094 56.094 57.238 -1.144 RESID 22 (L): CB 42.641 42.641 43.313 -0.672 RESID 22 (L): H 7.598 7.598 8.066 -0.468 RESID 23 (R): HA 4.370 4.370 4.581 -0.211 RESID 23 (R): CA 56.977 56.977 54.461 2.516 RESID 23 (R): CB 30.139 30.139 29.501 0.638 RESID 23 (R): H 7.480 7.480 7.556 -0.076 RESID 24 (P): HA 4.391 4.391 4.601 -0.210 RESID 24 (P): CA 65.036 65.036 62.090 2.946 RESID 24 (P): CB 32.233 32.233 32.640 -0.407 RESID 25 (E): HA 4.352 4.352 4.129 0.223 RESID 25 (E): CA 57.150 57.150 57.866 -0.716 RESID 25 (E): CB 29.234 29.234 29.584 -0.350 RESID 25 (E): H 8.002 8.002 8.417 -0.415 N HA C CA CB H RESID 3 (A): ----- -0.152 ----- 0.392 0.264 -0.005 RESID 4 (L): ----- -0.142 ----- 1.801 1.056 -0.124 RESID 5 (V): ----- -0.228 ----- 1.113 0.281 -0.166 RESID 6 (N): ----- 0.064 ----- -0.087 0.440 -0.134 RESID 7 (S): ----- 0.137 ----- 0.090 0.909 0.514 RESID 8 (Y): ----- -0.054 ----- 1.416 0.422 -0.081 RESID 9 (L): ----- 0.370 ----- 1.144 0.585 0.366 RESID 10 (W): ----- 0.331 ----- -0.105 0.851 -0.642 RESID 11 (Q): ----- 0.143 ----- 0.768 0.979 0.474 RESID 12 (R): ----- 0.042 ----- 1.632 0.855 0.518 RESID 13 (W): ----- -0.332 ----- 3.460 -1.809 0.823 RESID 14 (E): ----- -0.425 ----- 0.580 -0.906 0.454 RESID 15 (N): ----- -0.102 ----- 0.957 1.286 -0.154 RESID 16 (W): ----- -0.126 ----- 1.283 -0.228 0.207 RESID 17 (F): ----- 0.359 ----- 0.364 0.801 0.959 RESID 18 (W): ----- 0.177 ----- 1.415 0.613 -0.069 RESID 19 (N): ----- -0.037 ----- 0.701 1.681 -0.085 RESID 20 (V): ----- -0.077 ----- 0.426 1.198 0.425 RESID 21 (T): ----- -0.163 ----- 0.319 0.434 0.254 RESID 22 (L): ----- 0.065 ----- -1.144 -0.672 -0.468 RESID 23 (R): ----- -0.211 ----- 2.516 0.638 -0.076 RESID 24 (P): ----- -0.210 ----- 2.946 -0.407 ----- RESID 25 (E): ----- 0.223 ----- -0.716 -0.350 -0.415 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.218 ppm Count: 24 Average Difference: 0.027 +/- 0.221 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: 1.389 ppm Count: 24 Average Difference: -0.916 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 0.858 ppm Count: 24 Average Difference: -0.363 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 23 Average Difference: -0.114 +/- 0.404 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.764 -0.153 RESID 2 (S): CA 58.466 58.466 57.177 1.289 RESID 2 (S): CB 65.003 65.003 64.794 0.209 RESID 2 (S): H 8.606 8.606 8.159 0.447 RESID 3 (A): HA 4.354 4.354 4.661 -0.307 RESID 3 (A): CA 54.477 54.477 53.634 0.843 RESID 3 (A): CB 19.356 19.356 19.098 0.258 RESID 3 (A): H 8.654 8.654 8.748 -0.094 RESID 4 (L): HA 4.270 4.270 4.174 0.096 RESID 4 (L): CA 57.815 57.815 57.390 0.425 RESID 4 (L): CB 43.003 43.003 40.910 2.093 RESID 4 (L): H 7.954 7.954 8.305 -0.351 RESID 5 (V): HA 3.879 3.879 3.696 0.183 RESID 5 (V): CA 65.477 65.477 66.815 -1.338 RESID 5 (V): CB 33.015 33.015 31.403 1.612 RESID 5 (V): H 7.494 7.494 7.975 -0.481 RESID 6 (N): HA 4.634 4.634 4.523 0.111 RESID 6 (N): CA 56.086 56.086 56.322 -0.236 RESID 6 (N): CB 39.008 39.008 38.370 0.638 RESID 6 (N): H 7.994 7.994 7.900 0.094 RESID 7 (S): HA 4.429 4.429 4.214 0.215 RESID 7 (S): CA 62.214 62.214 62.274 -0.060 RESID 7 (S): CB 64.026 64.026 63.379 0.647 RESID 7 (S): H 8.222 8.222 8.053 0.169 RESID 8 (Y): HA 4.430 4.430 4.571 -0.141 RESID 8 (Y): CA 61.958 61.958 60.763 1.195 RESID 8 (Y): CB 38.940 38.940 38.431 0.509 RESID 8 (Y): H 8.191 8.191 7.903 0.288 RESID 9 (L): HA 4.058 4.058 3.596 0.462 RESID 9 (L): CA 58.791 58.791 57.909 0.882 RESID 9 (L): CB 42.528 42.528 41.713 0.815 RESID 9 (L): H 8.306 8.306 8.070 0.236 RESID 10 (W): HA 4.610 4.610 4.540 0.070 RESID 10 (W): CA 61.451 61.451 61.578 -0.127 RESID 10 (W): CB 30.043 30.043 29.394 0.649 RESID 10 (W): H 8.281 8.281 8.770 -0.489 RESID 11 (Q): HA 3.999 3.999 3.299 0.700 RESID 11 (Q): CA 60.083 60.083 59.274 0.809 RESID 11 (Q): CB 29.430 29.430 28.345 1.085 RESID 11 (Q): H 8.275 8.275 8.080 0.195 RESID 12 (R): HA 4.072 4.072 4.048 0.024 RESID 12 (R): CA 59.855 59.855 58.596 1.259 RESID 12 (R): CB 30.288 30.288 29.853 0.435 RESID 12 (R): H 8.158 8.158 7.833 0.325 RESID 13 (W): HA 4.413 4.413 4.303 0.110 RESID 13 (W): CA 62.193 62.193 60.005 2.188 RESID 13 (W): CB 29.421 29.421 29.016 0.405 RESID 13 (W): H 8.425 8.425 8.014 0.411 RESID 14 (E): HA 3.698 3.698 2.297 1.401 RESID 14 (E): CA 59.978 59.978 58.815 1.163 RESID 14 (E): CB 28.680 28.680 28.496 0.184 RESID 14 (E): H 8.774 8.774 7.067 1.707 RESID 15 (N): HA 4.495 4.495 4.446 0.049 RESID 15 (N): CA 57.566 57.566 56.260 1.306 RESID 15 (N): CB 40.028 40.028 38.599 1.429 RESID 15 (N): H 8.059 8.059 7.550 0.509 RESID 16 (W): HA 4.238 4.238 4.289 -0.051 RESID 16 (W): CA 62.245 62.245 60.690 1.555 RESID 16 (W): CB 29.191 29.191 29.447 -0.256 RESID 16 (W): H 8.071 8.071 7.788 0.283 RESID 17 (F): HA 3.446 3.446 3.061 0.385 RESID 17 (F): CA 62.026 62.026 61.557 0.469 RESID 17 (F): CB 39.605 39.605 38.309 1.296 RESID 17 (F): H 8.768 8.768 7.967 0.801 RESID 18 (W): HA 4.223 4.223 3.981 0.242 RESID 18 (W): CA 60.815 60.815 59.208 1.607 RESID 18 (W): CB 29.900 29.900 28.967 0.933 RESID 18 (W): H 8.456 8.456 8.020 0.436 RESID 19 (N): HA 4.331 4.331 4.479 -0.148 RESID 19 (N): CA 57.260 57.260 56.145 1.115 RESID 19 (N): CB 40.029 40.029 38.927 1.102 RESID 19 (N): H 7.768 7.768 7.594 0.174 RESID 20 (V): HA 3.728 3.728 4.141 -0.413 RESID 20 (V): CA 65.593 65.593 63.969 1.624 RESID 20 (V): CB 32.363 32.363 32.045 0.318 RESID 20 (V): H 7.983 7.983 6.985 0.998 RESID 21 (T): HA 3.886 3.886 3.879 0.007 RESID 21 (T): CA 65.003 65.003 65.886 -0.883 RESID 21 (T): CB 69.837 69.837 68.522 1.315 RESID 21 (T): H 7.523 7.523 8.002 -0.479 RESID 22 (L): HA 4.311 4.311 4.213 0.098 RESID 22 (L): CA 56.094 56.094 55.231 0.863 RESID 22 (L): CB 42.641 42.641 42.329 0.312 RESID 22 (L): H 7.598 7.598 7.414 0.184 RESID 23 (R): HA 4.370 4.370 4.060 0.310 RESID 23 (R): CA 56.977 56.977 55.790 1.187 RESID 23 (R): CB 30.139 30.139 29.286 0.853 RESID 23 (R): H 7.480 7.480 8.183 -0.703 RESID 24 (P): HA 4.391 4.391 4.546 -0.155 RESID 24 (P): CA 65.036 65.036 63.417 1.619 RESID 24 (P): CB 32.233 32.233 30.390 1.843 RESID 25 (E): HA 4.352 4.352 4.372 -0.020 RESID 25 (E): CA 57.150 57.150 57.166 -0.016 RESID 25 (E): CB 29.234 29.234 31.579 -2.345 RESID 25 (E): H 8.002 8.002 8.686 -0.684 N HA C CA CB H RESID 3 (A): ----- -0.307 ----- 0.843 0.258 -0.094 RESID 4 (L): ----- 0.096 ----- 0.425 2.093 -0.351 RESID 5 (V): ----- 0.183 ----- -1.338 1.612 -0.481 RESID 6 (N): ----- 0.111 ----- -0.236 0.638 0.094 RESID 7 (S): ----- 0.215 ----- -0.060 0.647 0.169 RESID 8 (Y): ----- -0.141 ----- 1.195 0.509 0.288 RESID 9 (L): ----- 0.462 ----- 0.882 0.815 0.236 RESID 10 (W): ----- 0.070 ----- -0.127 0.649 -0.489 RESID 11 (Q): ----- 0.700 ----- 0.809 1.085 0.195 RESID 12 (R): ----- 0.024 ----- 1.259 0.435 0.325 RESID 13 (W): ----- 0.110 ----- 2.188 0.405 0.411 RESID 14 (E): ----- 1.401 ----- 1.163 0.184 1.707 RESID 15 (N): ----- 0.049 ----- 1.306 1.429 0.509 RESID 16 (W): ----- -0.051 ----- 1.555 -0.256 0.283 RESID 17 (F): ----- 0.385 ----- 0.469 1.296 0.801 RESID 18 (W): ----- 0.242 ----- 1.607 0.933 0.436 RESID 19 (N): ----- -0.148 ----- 1.115 1.102 0.174 RESID 20 (V): ----- -0.413 ----- 1.624 0.318 0.998 RESID 21 (T): ----- 0.007 ----- -0.883 1.315 -0.479 RESID 22 (L): ----- 0.098 ----- 0.863 0.312 0.184 RESID 23 (R): ----- 0.310 ----- 1.187 0.853 -0.703 RESID 24 (P): ----- -0.155 ----- 1.619 1.843 ----- RESID 25 (E): ----- -0.020 ----- -0.016 -2.345 -0.684 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.380 ppm Count: 24 Average Difference: -0.128 +/- 0.365 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.143 ppm Count: 24 Average Difference: -0.781 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 1.085 ppm Count: 24 Average Difference: -0.681 +/- 0.863 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 23 Average Difference: -0.173 +/- 0.562 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.823 -0.212 RESID 2 (S): CA 58.466 58.466 58.354 0.112 RESID 2 (S): CB 65.003 65.003 64.188 0.815 RESID 2 (S): H 8.606 8.606 8.536 0.070 RESID 3 (A): HA 4.354 4.354 4.780 -0.426 RESID 3 (A): CA 54.477 54.477 52.805 1.672 RESID 3 (A): CB 19.356 19.356 19.176 0.180 RESID 3 (A): H 8.654 8.654 8.504 0.150 RESID 4 (L): HA 4.270 4.270 4.867 -0.597 RESID 4 (L): CA 57.815 57.815 55.675 2.140 RESID 4 (L): CB 43.003 43.003 42.520 0.483 RESID 4 (L): H 7.954 7.954 7.545 0.409 RESID 5 (V): HA 3.879 3.879 4.031 -0.152 RESID 5 (V): CA 65.477 65.477 65.383 0.094 RESID 5 (V): CB 33.015 33.015 31.720 1.295 RESID 5 (V): H 7.494 7.494 7.901 -0.407 RESID 6 (N): HA 4.634 4.634 4.537 0.097 RESID 6 (N): CA 56.086 56.086 56.388 -0.302 RESID 6 (N): CB 39.008 39.008 38.583 0.425 RESID 6 (N): H 7.994 7.994 8.654 -0.660 RESID 7 (S): HA 4.429 4.429 4.248 0.181 RESID 7 (S): CA 62.214 62.214 62.071 0.143 RESID 7 (S): CB 64.026 64.026 63.097 0.929 RESID 7 (S): H 8.222 8.222 8.706 -0.484 RESID 8 (Y): HA 4.430 4.430 4.371 0.059 RESID 8 (Y): CA 61.958 61.958 60.899 1.059 RESID 8 (Y): CB 38.940 38.940 38.566 0.374 RESID 8 (Y): H 8.191 8.191 7.755 0.436 RESID 9 (L): HA 4.058 4.058 3.696 0.362 RESID 9 (L): CA 58.791 58.791 58.115 0.676 RESID 9 (L): CB 42.528 42.528 41.196 1.332 RESID 9 (L): H 8.306 8.306 8.062 0.244 RESID 10 (W): HA 4.610 4.610 4.315 0.295 RESID 10 (W): CA 61.451 61.451 58.810 2.641 RESID 10 (W): CB 30.043 30.043 30.350 -0.307 RESID 10 (W): H 8.281 8.281 8.871 -0.590 RESID 11 (Q): HA 3.999 3.999 3.900 0.099 RESID 11 (Q): CA 60.083 60.083 59.157 0.926 RESID 11 (Q): CB 29.430 29.430 28.223 1.208 RESID 11 (Q): H 8.275 8.275 8.102 0.173 RESID 12 (R): HA 4.072 4.072 4.044 0.028 RESID 12 (R): CA 59.855 59.855 59.127 0.728 RESID 12 (R): CB 30.288 30.288 29.764 0.524 RESID 12 (R): H 8.158 8.158 8.109 0.049 RESID 13 (W): HA 4.413 4.413 4.544 -0.131 RESID 13 (W): CA 62.193 62.193 58.611 3.582 RESID 13 (W): CB 29.421 29.421 30.791 -1.370 RESID 13 (W): H 8.425 8.425 7.525 0.900 RESID 14 (E): HA 3.698 3.698 3.692 0.006 RESID 14 (E): CA 59.978 59.978 59.172 0.806 RESID 14 (E): CB 28.680 28.680 29.246 -0.566 RESID 14 (E): H 8.774 8.774 7.755 1.019 RESID 15 (N): HA 4.495 4.495 4.603 -0.108 RESID 15 (N): CA 57.566 57.566 57.437 0.129 RESID 15 (N): CB 40.028 40.028 38.741 1.287 RESID 15 (N): H 8.059 8.059 8.989 -0.930 RESID 16 (W): HA 4.238 4.238 4.421 -0.183 RESID 16 (W): CA 62.245 62.245 60.454 1.791 RESID 16 (W): CB 29.191 29.191 29.671 -0.480 RESID 16 (W): H 8.071 8.071 7.831 0.240 RESID 17 (F): HA 3.446 3.446 3.278 0.168 RESID 17 (F): CA 62.026 62.026 61.736 0.290 RESID 17 (F): CB 39.605 39.605 38.558 1.047 RESID 17 (F): H 8.768 8.768 7.818 0.950 RESID 18 (W): HA 4.223 4.223 4.195 0.028 RESID 18 (W): CA 60.815 60.815 59.869 0.946 RESID 18 (W): CB 29.900 29.900 29.296 0.604 RESID 18 (W): H 8.456 8.456 8.671 -0.215 RESID 19 (N): HA 4.331 4.331 4.547 -0.216 RESID 19 (N): CA 57.260 57.260 56.095 1.165 RESID 19 (N): CB 40.029 40.029 38.441 1.588 RESID 19 (N): H 7.768 7.768 8.229 -0.461 RESID 20 (V): HA 3.728 3.728 3.916 -0.188 RESID 20 (V): CA 65.593 65.593 64.612 0.981 RESID 20 (V): CB 32.363 32.363 31.811 0.552 RESID 20 (V): H 7.983 7.983 7.907 0.076 RESID 21 (T): HA 3.886 3.886 4.120 -0.234 RESID 21 (T): CA 65.003 65.003 65.291 -0.288 RESID 21 (T): CB 69.837 69.837 69.535 0.302 RESID 21 (T): H 7.523 7.523 7.870 -0.347 RESID 22 (L): HA 4.311 4.311 4.227 0.084 RESID 22 (L): CA 56.094 56.094 57.358 -1.264 RESID 22 (L): CB 42.641 42.641 42.021 0.620 RESID 22 (L): H 7.598 7.598 8.055 -0.457 RESID 23 (R): HA 4.370 4.370 4.159 0.211 RESID 23 (R): CA 56.977 56.977 60.852 -3.875 RESID 23 (R): CB 30.139 30.139 28.171 1.968 RESID 23 (R): H 7.480 7.480 8.341 -0.861 RESID 24 (P): HA 4.391 4.391 4.613 -0.222 RESID 24 (P): CA 65.036 65.036 63.536 1.500 RESID 24 (P): CB 32.233 32.233 30.173 2.060 RESID 25 (E): HA 4.352 4.352 4.416 -0.064 RESID 25 (E): CA 57.150 57.150 57.311 -0.161 RESID 25 (E): CB 29.234 29.234 31.898 -2.664 RESID 25 (E): H 8.002 8.002 8.579 -0.577 N HA C CA CB H RESID 3 (A): ----- -0.426 ----- 1.672 0.180 0.150 RESID 4 (L): ----- -0.597 ----- 2.140 0.483 0.409 RESID 5 (V): ----- -0.152 ----- 0.094 1.295 -0.407 RESID 6 (N): ----- 0.097 ----- -0.302 0.425 -0.660 RESID 7 (S): ----- 0.181 ----- 0.143 0.929 -0.484 RESID 8 (Y): ----- 0.059 ----- 1.059 0.374 0.436 RESID 9 (L): ----- 0.362 ----- 0.676 1.332 0.244 RESID 10 (W): ----- 0.295 ----- 2.641 -0.307 -0.590 RESID 11 (Q): ----- 0.099 ----- 0.926 1.208 0.173 RESID 12 (R): ----- 0.028 ----- 0.728 0.524 0.049 RESID 13 (W): ----- -0.131 ----- 3.582 -1.370 0.900 RESID 14 (E): ----- 0.006 ----- 0.806 -0.566 1.019 RESID 15 (N): ----- -0.108 ----- 0.129 1.287 -0.930 RESID 16 (W): ----- -0.183 ----- 1.791 -0.480 0.240 RESID 17 (F): ----- 0.168 ----- 0.290 1.047 0.950 RESID 18 (W): ----- 0.028 ----- 0.946 0.604 -0.215 RESID 19 (N): ----- -0.216 ----- 1.165 1.588 -0.461 RESID 20 (V): ----- -0.188 ----- 0.981 0.552 0.076 RESID 21 (T): ----- -0.234 ----- -0.288 0.302 -0.347 RESID 22 (L): ----- 0.084 ----- -1.264 0.620 -0.457 RESID 23 (R): ----- 0.211 ----- -3.875 1.968 -0.861 RESID 24 (P): ----- -0.222 ----- 1.500 2.060 ----- RESID 25 (E): ----- -0.064 ----- -0.161 -2.664 -0.577 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 24 Average Difference: 0.046 +/- 0.225 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: 1.533 ppm Count: 24 Average Difference: -0.645 +/- 1.421 ppm DATA CS_STAT_INFO CB RMS: 1.145 ppm Count: 24 Average Difference: -0.509 +/- 1.048 ppm DATA CS_STAT_INFO HN RMS: 0.552 ppm Count: 23 Average Difference: 0.055 +/- 0.561 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.213 0.398 RESID 2 (S): CA 58.466 58.466 58.396 0.070 RESID 2 (S): CB 65.003 65.003 63.700 1.303 RESID 2 (S): H 8.606 8.606 8.255 0.351 RESID 3 (A): HA 4.354 4.354 4.361 -0.007 RESID 3 (A): CA 54.477 54.477 53.235 1.242 RESID 3 (A): CB 19.356 19.356 18.990 0.366 RESID 3 (A): H 8.654 8.654 8.259 0.395 RESID 4 (L): HA 4.270 4.270 4.369 -0.099 RESID 4 (L): CA 57.815 57.815 56.854 0.961 RESID 4 (L): CB 43.003 43.003 42.010 0.993 RESID 4 (L): H 7.954 7.954 8.288 -0.334 RESID 5 (V): HA 3.879 3.879 3.718 0.161 RESID 5 (V): CA 65.477 65.477 66.377 -0.901 RESID 5 (V): CB 33.015 33.015 31.445 1.571 RESID 5 (V): H 7.494 7.494 8.036 -0.542 RESID 6 (N): HA 4.634 4.634 4.502 0.132 RESID 6 (N): CA 56.086 56.086 56.122 -0.036 RESID 6 (N): CB 39.008 39.008 37.840 1.168 RESID 6 (N): H 7.994 7.994 8.403 -0.409 RESID 7 (S): HA 4.429 4.429 4.280 0.149 RESID 7 (S): CA 62.214 62.214 61.936 0.278 RESID 7 (S): CB 64.026 64.026 63.303 0.723 RESID 7 (S): H 8.222 8.222 7.746 0.476 RESID 8 (Y): HA 4.430 4.430 4.359 0.071 RESID 8 (Y): CA 61.958 61.958 61.153 0.805 RESID 8 (Y): CB 38.940 38.940 38.581 0.359 RESID 8 (Y): H 8.191 8.191 8.047 0.144 RESID 9 (L): HA 4.058 4.058 3.656 0.402 RESID 9 (L): CA 58.791 58.791 57.871 0.920 RESID 9 (L): CB 42.528 42.528 41.774 0.754 RESID 9 (L): H 8.306 8.306 8.362 -0.056 RESID 10 (W): HA 4.610 4.610 4.326 0.284 RESID 10 (W): CA 61.451 61.451 61.724 -0.272 RESID 10 (W): CB 30.043 30.043 29.250 0.793 RESID 10 (W): H 8.281 8.281 8.848 -0.567 RESID 11 (Q): HA 3.999 3.999 3.338 0.661 RESID 11 (Q): CA 60.083 60.083 59.190 0.893 RESID 11 (Q): CB 29.430 29.430 28.259 1.171 RESID 11 (Q): H 8.275 8.275 7.858 0.417 RESID 12 (R): HA 4.072 4.072 4.092 -0.020 RESID 12 (R): CA 59.855 59.855 58.689 1.166 RESID 12 (R): CB 30.288 30.288 30.051 0.237 RESID 12 (R): H 8.158 8.158 7.636 0.522 RESID 13 (W): HA 4.413 4.413 4.372 0.041 RESID 13 (W): CA 62.193 62.193 60.443 1.750 RESID 13 (W): CB 29.421 29.421 28.951 0.470 RESID 13 (W): H 8.425 8.425 8.257 0.168 RESID 14 (E): HA 3.698 3.698 2.703 0.995 RESID 14 (E): CA 59.978 59.978 59.004 0.974 RESID 14 (E): CB 28.680 28.680 28.786 -0.106 RESID 14 (E): H 8.774 8.774 7.187 1.587 RESID 15 (N): HA 4.495 4.495 4.418 0.077 RESID 15 (N): CA 57.566 57.566 56.243 1.323 RESID 15 (N): CB 40.028 40.028 38.755 1.273 RESID 15 (N): H 8.059 8.059 7.869 0.190 RESID 16 (W): HA 4.238 4.238 4.298 -0.060 RESID 16 (W): CA 62.245 62.245 60.859 1.386 RESID 16 (W): CB 29.191 29.191 29.384 -0.193 RESID 16 (W): H 8.071 8.071 8.533 -0.462 RESID 17 (F): HA 3.446 3.446 3.145 0.301 RESID 17 (F): CA 62.026 62.026 61.386 0.640 RESID 17 (F): CB 39.605 39.605 38.052 1.553 RESID 17 (F): H 8.768 8.768 8.443 0.325 RESID 18 (W): HA 4.223 4.223 3.776 0.447 RESID 18 (W): CA 60.815 60.815 59.428 1.387 RESID 18 (W): CB 29.900 29.900 29.137 0.763 RESID 18 (W): H 8.456 8.456 8.364 0.092 RESID 19 (N): HA 4.331 4.331 4.386 -0.055 RESID 19 (N): CA 57.260 57.260 56.040 1.220 RESID 19 (N): CB 40.029 40.029 38.626 1.403 RESID 19 (N): H 7.768 7.768 7.909 -0.141 RESID 20 (V): HA 3.728 3.728 4.178 -0.450 RESID 20 (V): CA 65.593 65.593 63.422 2.171 RESID 20 (V): CB 32.363 32.363 32.521 -0.158 RESID 20 (V): H 7.983 7.983 7.175 0.808 RESID 21 (T): HA 3.886 3.886 3.847 0.039 RESID 21 (T): CA 65.003 65.003 66.387 -1.384 RESID 21 (T): CB 69.837 69.837 68.490 1.347 RESID 21 (T): H 7.523 7.523 7.656 -0.133 RESID 22 (L): HA 4.311 4.311 4.196 0.115 RESID 22 (L): CA 56.094 56.094 55.271 0.823 RESID 22 (L): CB 42.641 42.641 42.121 0.520 RESID 22 (L): H 7.598 7.598 7.668 -0.070 RESID 23 (R): HA 4.370 4.370 4.061 0.309 RESID 23 (R): CA 56.977 56.977 55.879 1.098 RESID 23 (R): CB 30.139 30.139 28.568 1.571 RESID 23 (R): H 7.480 7.480 7.325 0.155 RESID 24 (P): HA 4.391 4.391 4.410 -0.019 RESID 24 (P): CA 65.036 65.036 62.932 2.104 RESID 24 (P): CB 32.233 32.233 29.928 2.305 RESID 25 (E): HA 4.352 4.352 4.585 -0.233 RESID 25 (E): CA 57.150 57.150 55.622 1.528 RESID 25 (E): CB 29.234 29.234 31.659 -2.425 RESID 25 (E): H 8.002 8.002 8.315 -0.313 N HA C CA CB H RESID 3 (A): ----- -0.007 ----- 1.242 0.366 0.395 RESID 4 (L): ----- -0.099 ----- 0.961 0.993 -0.334 RESID 5 (V): ----- 0.161 ----- -0.901 1.571 -0.542 RESID 6 (N): ----- 0.132 ----- -0.036 1.168 -0.409 RESID 7 (S): ----- 0.149 ----- 0.278 0.723 0.476 RESID 8 (Y): ----- 0.071 ----- 0.805 0.359 0.144 RESID 9 (L): ----- 0.402 ----- 0.920 0.754 -0.056 RESID 10 (W): ----- 0.284 ----- -0.272 0.793 -0.567 RESID 11 (Q): ----- 0.661 ----- 0.893 1.171 0.417 RESID 12 (R): ----- -0.020 ----- 1.166 0.237 0.522 RESID 13 (W): ----- 0.041 ----- 1.750 0.470 0.168 RESID 14 (E): ----- 0.995 ----- 0.974 -0.106 1.587 RESID 15 (N): ----- 0.077 ----- 1.323 1.273 0.190 RESID 16 (W): ----- -0.060 ----- 1.386 -0.193 -0.462 RESID 17 (F): ----- 0.301 ----- 0.640 1.553 0.325 RESID 18 (W): ----- 0.447 ----- 1.387 0.763 0.092 RESID 19 (N): ----- -0.055 ----- 1.220 1.403 -0.141 RESID 20 (V): ----- -0.450 ----- 2.171 -0.158 0.808 RESID 21 (T): ----- 0.039 ----- -1.384 1.347 -0.133 RESID 22 (L): ----- 0.115 ----- 0.823 0.520 -0.070 RESID 23 (R): ----- 0.309 ----- 1.098 1.571 0.155 RESID 24 (P): ----- -0.019 ----- 2.104 2.305 ----- RESID 25 (E): ----- -0.233 ----- 1.528 -2.425 -0.313 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 24 Average Difference: -0.152 +/- 0.297 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: 1.188 ppm Count: 24 Average Difference: -0.840 +/- 0.859 ppm DATA CS_STAT_INFO CB RMS: 1.165 ppm Count: 24 Average Difference: -0.740 +/- 0.919 ppm DATA CS_STAT_INFO HN RMS: 0.493 ppm Count: 23 Average Difference: -0.113 +/- 0.491 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.809 -0.198 RESID 2 (S): CA 58.466 58.466 58.045 0.421 RESID 2 (S): CB 65.003 65.003 64.107 0.896 RESID 2 (S): H 8.606 8.606 8.635 -0.029 RESID 3 (A): HA 4.354 4.354 4.371 -0.017 RESID 3 (A): CA 54.477 54.477 53.500 0.977 RESID 3 (A): CB 19.356 19.356 19.349 0.007 RESID 3 (A): H 8.654 8.654 8.878 -0.224 RESID 4 (L): HA 4.270 4.270 4.629 -0.359 RESID 4 (L): CA 57.815 57.815 55.685 2.130 RESID 4 (L): CB 43.003 43.003 42.515 0.488 RESID 4 (L): H 7.954 7.954 8.029 -0.075 RESID 5 (V): HA 3.879 3.879 3.704 0.175 RESID 5 (V): CA 65.477 65.477 66.726 -1.249 RESID 5 (V): CB 33.015 33.015 31.675 1.340 RESID 5 (V): H 7.494 7.494 8.143 -0.649 RESID 6 (N): HA 4.634 4.634 4.616 0.018 RESID 6 (N): CA 56.086 56.086 56.561 -0.475 RESID 6 (N): CB 39.008 39.008 38.233 0.775 RESID 6 (N): H 7.994 7.994 8.515 -0.521 RESID 7 (S): HA 4.429 4.429 4.271 0.158 RESID 7 (S): CA 62.214 62.214 62.615 -0.401 RESID 7 (S): CB 64.026 64.026 63.276 0.750 RESID 7 (S): H 8.222 8.222 8.072 0.150 RESID 8 (Y): HA 4.430 4.430 4.304 0.126 RESID 8 (Y): CA 61.958 61.958 61.277 0.681 RESID 8 (Y): CB 38.940 38.940 38.615 0.325 RESID 8 (Y): H 8.191 8.191 7.993 0.198 RESID 9 (L): HA 4.058 4.058 3.714 0.344 RESID 9 (L): CA 58.791 58.791 58.198 0.593 RESID 9 (L): CB 42.528 42.528 41.981 0.547 RESID 9 (L): H 8.306 8.306 7.906 0.400 RESID 10 (W): HA 4.610 4.610 4.260 0.350 RESID 10 (W): CA 61.451 61.451 59.565 1.886 RESID 10 (W): CB 30.043 30.043 30.013 0.030 RESID 10 (W): H 8.281 8.281 8.762 -0.481 RESID 11 (Q): HA 3.999 3.999 3.667 0.332 RESID 11 (Q): CA 60.083 60.083 59.392 0.691 RESID 11 (Q): CB 29.430 29.430 28.433 0.997 RESID 11 (Q): H 8.275 8.275 7.932 0.343 RESID 12 (R): HA 4.072 4.072 3.968 0.104 RESID 12 (R): CA 59.855 59.855 59.730 0.124 RESID 12 (R): CB 30.288 30.288 29.905 0.383 RESID 12 (R): H 8.158 8.158 7.793 0.365 RESID 13 (W): HA 4.413 4.413 4.283 0.130 RESID 13 (W): CA 62.193 62.193 59.415 2.778 RESID 13 (W): CB 29.421 29.421 29.643 -0.222 RESID 13 (W): H 8.425 8.425 7.343 1.082 RESID 14 (E): HA 3.698 3.698 3.788 -0.090 RESID 14 (E): CA 59.978 59.978 59.472 0.506 RESID 14 (E): CB 28.680 28.680 29.087 -0.407 RESID 14 (E): H 8.774 8.774 7.438 1.336 RESID 15 (N): HA 4.495 4.495 4.542 -0.047 RESID 15 (N): CA 57.566 57.566 56.671 0.895 RESID 15 (N): CB 40.028 40.028 38.762 1.266 RESID 15 (N): H 8.059 8.059 8.837 -0.778 RESID 16 (W): HA 4.238 4.238 4.405 -0.167 RESID 16 (W): CA 62.245 62.245 60.570 1.675 RESID 16 (W): CB 29.191 29.191 29.648 -0.457 RESID 16 (W): H 8.071 8.071 7.868 0.203 RESID 17 (F): HA 3.446 3.446 3.187 0.259 RESID 17 (F): CA 62.026 62.026 60.660 1.366 RESID 17 (F): CB 39.605 39.605 38.374 1.231 RESID 17 (F): H 8.768 8.768 7.919 0.849 RESID 18 (W): HA 4.223 4.223 3.584 0.639 RESID 18 (W): CA 60.815 60.815 59.682 1.133 RESID 18 (W): CB 29.900 29.900 29.182 0.718 RESID 18 (W): H 8.456 8.456 8.546 -0.090 RESID 19 (N): HA 4.331 4.331 4.465 -0.134 RESID 19 (N): CA 57.260 57.260 56.249 1.011 RESID 19 (N): CB 40.029 40.029 38.516 1.513 RESID 19 (N): H 7.768 7.768 7.689 0.079 RESID 20 (V): HA 3.728 3.728 3.917 -0.189 RESID 20 (V): CA 65.593 65.593 64.247 1.346 RESID 20 (V): CB 32.363 32.363 31.546 0.817 RESID 20 (V): H 7.983 7.983 7.794 0.189 RESID 21 (T): HA 3.886 3.886 4.147 -0.261 RESID 21 (T): CA 65.003 65.003 64.823 0.180 RESID 21 (T): CB 69.837 69.837 69.735 0.102 RESID 21 (T): H 7.523 7.523 7.483 0.040 RESID 22 (L): HA 4.311 4.311 4.309 0.002 RESID 22 (L): CA 56.094 56.094 57.090 -0.996 RESID 22 (L): CB 42.641 42.641 42.044 0.598 RESID 22 (L): H 7.598 7.598 8.024 -0.426 RESID 23 (R): HA 4.370 4.370 4.198 0.172 RESID 23 (R): CA 56.977 56.977 58.596 -1.619 RESID 23 (R): CB 30.139 30.139 27.968 2.171 RESID 23 (R): H 7.480 7.480 7.889 -0.409 RESID 24 (P): HA 4.391 4.391 4.453 -0.062 RESID 24 (P): CA 65.036 65.036 62.166 2.870 RESID 24 (P): CB 32.233 32.233 29.764 2.469 RESID 25 (E): HA 4.352 4.352 4.369 -0.017 RESID 25 (E): CA 57.150 57.150 55.565 1.585 RESID 25 (E): CB 29.234 29.234 29.973 -0.739 RESID 25 (E): H 8.002 8.002 7.980 0.022 N HA C CA CB H RESID 3 (A): ----- -0.017 ----- 0.977 0.007 -0.224 RESID 4 (L): ----- -0.359 ----- 2.130 0.488 -0.075 RESID 5 (V): ----- 0.175 ----- -1.249 1.340 -0.649 RESID 6 (N): ----- 0.018 ----- -0.475 0.775 -0.521 RESID 7 (S): ----- 0.158 ----- -0.401 0.750 0.150 RESID 8 (Y): ----- 0.126 ----- 0.681 0.325 0.198 RESID 9 (L): ----- 0.344 ----- 0.593 0.547 0.400 RESID 10 (W): ----- 0.350 ----- 1.886 0.030 -0.481 RESID 11 (Q): ----- 0.332 ----- 0.691 0.997 0.343 RESID 12 (R): ----- 0.104 ----- 0.124 0.383 0.365 RESID 13 (W): ----- 0.130 ----- 2.778 -0.222 1.082 RESID 14 (E): ----- -0.090 ----- 0.506 -0.407 1.336 RESID 15 (N): ----- -0.047 ----- 0.895 1.266 -0.778 RESID 16 (W): ----- -0.167 ----- 1.675 -0.457 0.203 RESID 17 (F): ----- 0.259 ----- 1.366 1.231 0.849 RESID 18 (W): ----- 0.639 ----- 1.133 0.718 -0.090 RESID 19 (N): ----- -0.134 ----- 1.011 1.513 0.079 RESID 20 (V): ----- -0.189 ----- 1.346 0.817 0.189 RESID 21 (T): ----- -0.261 ----- 0.180 0.102 0.040 RESID 22 (L): ----- 0.002 ----- -0.996 0.598 -0.426 RESID 23 (R): ----- 0.172 ----- -1.619 2.171 -0.409 RESID 24 (P): ----- -0.062 ----- 2.870 2.469 ----- RESID 25 (E): ----- -0.017 ----- 1.585 -0.739 0.022 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 24 Average Difference: -0.053 +/- 0.230 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: 1.361 ppm Count: 24 Average Difference: -0.755 +/- 1.157 ppm DATA CS_STAT_INFO CB RMS: 1.006 ppm Count: 24 Average Difference: -0.650 +/- 0.784 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 23 Average Difference: -0.068 +/- 0.525 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.531 0.080 RESID 2 (S): CA 58.466 58.466 58.819 -0.353 RESID 2 (S): CB 65.003 65.003 63.601 1.402 RESID 2 (S): H 8.606 8.606 8.513 0.093 RESID 3 (A): HA 4.354 4.354 4.116 0.238 RESID 3 (A): CA 54.477 54.477 54.246 0.231 RESID 3 (A): CB 19.356 19.356 17.377 1.979 RESID 3 (A): H 8.654 8.654 8.265 0.389 RESID 4 (L): HA 4.270 4.270 4.628 -0.358 RESID 4 (L): CA 57.815 57.815 55.264 2.551 RESID 4 (L): CB 43.003 43.003 42.031 0.972 RESID 4 (L): H 7.954 7.954 7.963 -0.009 RESID 5 (V): HA 3.879 3.879 4.281 -0.402 RESID 5 (V): CA 65.477 65.477 64.162 1.315 RESID 5 (V): CB 33.015 33.015 32.582 0.433 RESID 5 (V): H 7.494 7.494 7.702 -0.208 RESID 6 (N): HA 4.634 4.634 4.735 -0.101 RESID 6 (N): CA 56.086 56.086 55.325 0.761 RESID 6 (N): CB 39.008 39.008 38.157 0.851 RESID 6 (N): H 7.994 7.994 8.344 -0.350 RESID 7 (S): HA 4.429 4.429 4.350 0.079 RESID 7 (S): CA 62.214 62.214 62.423 -0.209 RESID 7 (S): CB 64.026 64.026 62.912 1.114 RESID 7 (S): H 8.222 8.222 8.370 -0.148 RESID 8 (Y): HA 4.430 4.430 4.433 -0.003 RESID 8 (Y): CA 61.958 61.958 61.205 0.753 RESID 8 (Y): CB 38.940 38.940 38.737 0.203 RESID 8 (Y): H 8.191 8.191 8.302 -0.111 RESID 9 (L): HA 4.058 4.058 3.978 0.080 RESID 9 (L): CA 58.791 58.791 57.748 1.043 RESID 9 (L): CB 42.528 42.528 41.707 0.821 RESID 9 (L): H 8.306 8.306 7.656 0.650 RESID 10 (W): HA 4.610 4.610 4.413 0.197 RESID 10 (W): CA 61.451 61.451 60.770 0.681 RESID 10 (W): CB 30.043 30.043 29.424 0.619 RESID 10 (W): H 8.281 8.281 8.840 -0.559 RESID 11 (Q): HA 3.999 3.999 3.577 0.422 RESID 11 (Q): CA 60.083 60.083 59.325 0.758 RESID 11 (Q): CB 29.430 29.430 28.009 1.421 RESID 11 (Q): H 8.275 8.275 7.781 0.494 RESID 12 (R): HA 4.072 4.072 3.984 0.088 RESID 12 (R): CA 59.855 59.855 59.805 0.050 RESID 12 (R): CB 30.288 30.288 30.041 0.247 RESID 12 (R): H 8.158 8.158 7.842 0.316 RESID 13 (W): HA 4.413 4.413 4.247 0.166 RESID 13 (W): CA 62.193 62.193 59.459 2.734 RESID 13 (W): CB 29.421 29.421 29.547 -0.126 RESID 13 (W): H 8.425 8.425 7.420 1.005 RESID 14 (E): HA 3.698 3.698 3.652 0.046 RESID 14 (E): CA 59.978 59.978 59.626 0.353 RESID 14 (E): CB 28.680 28.680 29.047 -0.367 RESID 14 (E): H 8.774 8.774 7.719 1.055 RESID 15 (N): HA 4.495 4.495 4.561 -0.066 RESID 15 (N): CA 57.566 57.566 57.180 0.386 RESID 15 (N): CB 40.028 40.028 38.677 1.351 RESID 15 (N): H 8.059 8.059 8.820 -0.761 RESID 16 (W): HA 4.238 4.238 4.376 -0.138 RESID 16 (W): CA 62.245 62.245 60.886 1.359 RESID 16 (W): CB 29.191 29.191 29.686 -0.495 RESID 16 (W): H 8.071 8.071 8.055 0.016 RESID 17 (F): HA 3.446 3.446 3.327 0.119 RESID 17 (F): CA 62.026 62.026 61.640 0.386 RESID 17 (F): CB 39.605 39.605 38.675 0.930 RESID 17 (F): H 8.768 8.768 8.253 0.515 RESID 18 (W): HA 4.223 4.223 3.998 0.225 RESID 18 (W): CA 60.815 60.815 59.454 1.361 RESID 18 (W): CB 29.900 29.900 29.229 0.671 RESID 18 (W): H 8.456 8.456 8.686 -0.230 RESID 19 (N): HA 4.331 4.331 4.453 -0.122 RESID 19 (N): CA 57.260 57.260 56.615 0.645 RESID 19 (N): CB 40.029 40.029 39.072 0.957 RESID 19 (N): H 7.768 7.768 7.783 -0.015 RESID 20 (V): HA 3.728 3.728 3.864 -0.136 RESID 20 (V): CA 65.593 65.593 65.233 0.360 RESID 20 (V): CB 32.363 32.363 31.419 0.944 RESID 20 (V): H 7.983 7.983 7.901 0.082 RESID 21 (T): HA 3.886 3.886 3.855 0.031 RESID 21 (T): CA 65.003 65.003 65.824 -0.821 RESID 21 (T): CB 69.837 69.837 68.543 1.294 RESID 21 (T): H 7.523 7.523 7.900 -0.377 RESID 22 (L): HA 4.311 4.311 4.139 0.172 RESID 22 (L): CA 56.094 56.094 56.072 0.022 RESID 22 (L): CB 42.641 42.641 42.490 0.151 RESID 22 (L): H 7.598 7.598 7.457 0.141 RESID 23 (R): HA 4.370 4.370 4.047 0.323 RESID 23 (R): CA 56.977 56.977 56.048 0.929 RESID 23 (R): CB 30.139 30.139 28.799 1.340 RESID 23 (R): H 7.480 7.480 7.543 -0.063 RESID 24 (P): HA 4.391 4.391 4.571 -0.180 RESID 24 (P): CA 65.036 65.036 63.447 1.589 RESID 24 (P): CB 32.233 32.233 30.498 1.735 RESID 25 (E): HA 4.352 4.352 4.314 0.038 RESID 25 (E): CA 57.150 57.150 57.087 0.063 RESID 25 (E): CB 29.234 29.234 31.196 -1.962 RESID 25 (E): H 8.002 8.002 8.671 -0.669 N HA C CA CB H RESID 3 (A): ----- 0.238 ----- 0.231 1.979 0.389 RESID 4 (L): ----- -0.358 ----- 2.551 0.972 -0.009 RESID 5 (V): ----- -0.402 ----- 1.315 0.433 -0.208 RESID 6 (N): ----- -0.101 ----- 0.761 0.851 -0.350 RESID 7 (S): ----- 0.079 ----- -0.209 1.114 -0.148 RESID 8 (Y): ----- -0.003 ----- 0.753 0.203 -0.111 RESID 9 (L): ----- 0.080 ----- 1.043 0.821 0.650 RESID 10 (W): ----- 0.197 ----- 0.681 0.619 -0.559 RESID 11 (Q): ----- 0.422 ----- 0.758 1.421 0.494 RESID 12 (R): ----- 0.088 ----- 0.050 0.247 0.316 RESID 13 (W): ----- 0.166 ----- 2.734 -0.126 1.005 RESID 14 (E): ----- 0.046 ----- 0.353 -0.367 1.055 RESID 15 (N): ----- -0.066 ----- 0.386 1.351 -0.761 RESID 16 (W): ----- -0.138 ----- 1.359 -0.495 0.016 RESID 17 (F): ----- 0.119 ----- 0.386 0.930 0.515 RESID 18 (W): ----- 0.225 ----- 1.361 0.671 -0.230 RESID 19 (N): ----- -0.122 ----- 0.645 0.957 -0.015 RESID 20 (V): ----- -0.136 ----- 0.360 0.944 0.082 RESID 21 (T): ----- 0.031 ----- -0.821 1.294 -0.377 RESID 22 (L): ----- 0.172 ----- 0.022 0.151 0.141 RESID 23 (R): ----- 0.323 ----- 0.929 1.340 -0.063 RESID 24 (P): ----- -0.180 ----- 1.589 1.735 ----- RESID 25 (E): ----- 0.038 ----- 0.063 -1.962 -0.669 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 24 Average Difference: -0.033 +/- 0.197 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: 1.079 ppm Count: 24 Average Difference: -0.706 +/- 0.833 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 24 Average Difference: -0.687 +/- 0.848 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 23 Average Difference: -0.055 +/- 0.477 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.539 0.072 RESID 2 (S): CA 58.466 58.466 59.764 -1.298 RESID 2 (S): CB 65.003 65.003 63.866 1.137 RESID 2 (S): H 8.606 8.606 8.852 -0.246 RESID 3 (A): HA 4.354 4.354 4.104 0.250 RESID 3 (A): CA 54.477 54.477 53.599 0.878 RESID 3 (A): CB 19.356 19.356 18.034 1.322 RESID 3 (A): H 8.654 8.654 8.135 0.519 RESID 4 (L): HA 4.270 4.270 4.661 -0.391 RESID 4 (L): CA 57.815 57.815 55.091 2.724 RESID 4 (L): CB 43.003 43.003 42.899 0.104 RESID 4 (L): H 7.954 7.954 7.929 0.025 RESID 5 (V): HA 3.879 3.879 4.303 -0.424 RESID 5 (V): CA 65.477 65.477 65.244 0.233 RESID 5 (V): CB 33.015 33.015 32.194 0.821 RESID 5 (V): H 7.494 7.494 7.957 -0.463 RESID 6 (N): HA 4.634 4.634 4.643 -0.009 RESID 6 (N): CA 56.086 56.086 56.377 -0.291 RESID 6 (N): CB 39.008 39.008 37.809 1.199 RESID 6 (N): H 7.994 7.994 8.676 -0.682 RESID 7 (S): HA 4.429 4.429 4.342 0.087 RESID 7 (S): CA 62.214 62.214 61.649 0.565 RESID 7 (S): CB 64.026 64.026 62.775 1.251 RESID 7 (S): H 8.222 8.222 8.632 -0.410 RESID 8 (Y): HA 4.430 4.430 4.379 0.051 RESID 8 (Y): CA 61.958 61.958 60.276 1.682 RESID 8 (Y): CB 38.940 38.940 38.391 0.549 RESID 8 (Y): H 8.191 8.191 7.756 0.435 RESID 9 (L): HA 4.058 4.058 3.565 0.493 RESID 9 (L): CA 58.791 58.791 58.269 0.522 RESID 9 (L): CB 42.528 42.528 41.193 1.335 RESID 9 (L): H 8.306 8.306 8.340 -0.034 RESID 10 (W): HA 4.610 4.610 4.334 0.276 RESID 10 (W): CA 61.451 61.451 61.429 0.022 RESID 10 (W): CB 30.043 30.043 29.331 0.712 RESID 10 (W): H 8.281 8.281 8.908 -0.627 RESID 11 (Q): HA 3.999 3.999 3.069 0.930 RESID 11 (Q): CA 60.083 60.083 58.836 1.247 RESID 11 (Q): CB 29.430 29.430 28.062 1.368 RESID 11 (Q): H 8.275 8.275 8.559 -0.284 RESID 12 (R): HA 4.072 4.072 4.073 -0.001 RESID 12 (R): CA 59.855 59.855 58.917 0.938 RESID 12 (R): CB 30.288 30.288 29.755 0.533 RESID 12 (R): H 8.158 8.158 7.629 0.529 RESID 13 (W): HA 4.413 4.413 4.318 0.095 RESID 13 (W): CA 62.193 62.193 60.117 2.076 RESID 13 (W): CB 29.421 29.421 28.971 0.450 RESID 13 (W): H 8.425 8.425 7.781 0.644 RESID 14 (E): HA 3.698 3.698 2.495 1.203 RESID 14 (E): CA 59.978 59.978 58.281 1.697 RESID 14 (E): CB 28.680 28.680 28.698 -0.018 RESID 14 (E): H 8.774 8.774 7.089 1.685 RESID 15 (N): HA 4.495 4.495 4.398 0.097 RESID 15 (N): CA 57.566 57.566 56.447 1.119 RESID 15 (N): CB 40.028 40.028 38.610 1.418 RESID 15 (N): H 8.059 8.059 7.985 0.074 RESID 16 (W): HA 4.238 4.238 4.269 -0.031 RESID 16 (W): CA 62.245 62.245 60.830 1.415 RESID 16 (W): CB 29.191 29.191 29.318 -0.127 RESID 16 (W): H 8.071 8.071 7.926 0.145 RESID 17 (F): HA 3.446 3.446 2.866 0.580 RESID 17 (F): CA 62.026 62.026 61.644 0.382 RESID 17 (F): CB 39.605 39.605 38.333 1.272 RESID 17 (F): H 8.768 8.768 7.535 1.233 RESID 18 (W): HA 4.223 4.223 4.437 -0.214 RESID 18 (W): CA 60.815 60.815 57.827 2.988 RESID 18 (W): CB 29.900 29.900 29.494 0.406 RESID 18 (W): H 8.456 8.456 8.525 -0.069 RESID 19 (N): HA 4.331 4.331 4.456 -0.125 RESID 19 (N): CA 57.260 57.260 56.554 0.706 RESID 19 (N): CB 40.029 40.029 38.852 1.177 RESID 19 (N): H 7.768 7.768 8.037 -0.269 RESID 20 (V): HA 3.728 3.728 3.911 -0.183 RESID 20 (V): CA 65.593 65.593 65.283 0.310 RESID 20 (V): CB 32.363 32.363 31.194 1.169 RESID 20 (V): H 7.983 7.983 7.628 0.355 RESID 21 (T): HA 3.886 3.886 4.145 -0.259 RESID 21 (T): CA 65.003 65.003 64.533 0.470 RESID 21 (T): CB 69.837 69.837 69.319 0.518 RESID 21 (T): H 7.523 7.523 7.210 0.313 RESID 22 (L): HA 4.311 4.311 4.223 0.088 RESID 22 (L): CA 56.094 56.094 55.706 0.388 RESID 22 (L): CB 42.641 42.641 42.549 0.092 RESID 22 (L): H 7.598 7.598 7.913 -0.315 RESID 23 (R): HA 4.370 4.370 4.206 0.164 RESID 23 (R): CA 56.977 56.977 55.865 1.112 RESID 23 (R): CB 30.139 30.139 28.821 1.318 RESID 23 (R): H 7.480 7.480 7.574 -0.094 RESID 24 (P): HA 4.391 4.391 4.631 -0.240 RESID 24 (P): CA 65.036 65.036 62.769 2.267 RESID 24 (P): CB 32.233 32.233 32.897 -0.663 RESID 25 (E): HA 4.352 4.352 4.340 0.012 RESID 25 (E): CA 57.150 57.150 56.838 0.312 RESID 25 (E): CB 29.234 29.234 29.967 -0.733 RESID 25 (E): H 8.002 8.002 8.680 -0.678 N HA C CA CB H RESID 3 (A): ----- 0.250 ----- 0.878 1.322 0.519 RESID 4 (L): ----- -0.391 ----- 2.724 0.104 0.025 RESID 5 (V): ----- -0.424 ----- 0.233 0.821 -0.463 RESID 6 (N): ----- -0.009 ----- -0.291 1.199 -0.682 RESID 7 (S): ----- 0.087 ----- 0.565 1.251 -0.410 RESID 8 (Y): ----- 0.051 ----- 1.682 0.549 0.435 RESID 9 (L): ----- 0.493 ----- 0.522 1.335 -0.034 RESID 10 (W): ----- 0.276 ----- 0.022 0.712 -0.627 RESID 11 (Q): ----- 0.930 ----- 1.247 1.368 -0.284 RESID 12 (R): ----- -0.001 ----- 0.938 0.533 0.529 RESID 13 (W): ----- 0.095 ----- 2.076 0.450 0.644 RESID 14 (E): ----- 1.203 ----- 1.697 -0.018 1.685 RESID 15 (N): ----- 0.097 ----- 1.119 1.418 0.074 RESID 16 (W): ----- -0.031 ----- 1.415 -0.127 0.145 RESID 17 (F): ----- 0.580 ----- 0.382 1.272 1.233 RESID 18 (W): ----- -0.214 ----- 2.988 0.406 -0.069 RESID 19 (N): ----- -0.125 ----- 0.706 1.177 -0.269 RESID 20 (V): ----- -0.183 ----- 0.310 1.169 0.355 RESID 21 (T): ----- -0.259 ----- 0.470 0.518 0.313 RESID 22 (L): ----- 0.088 ----- 0.388 0.092 -0.315 RESID 23 (R): ----- 0.164 ----- 1.112 1.318 -0.094 RESID 24 (P): ----- -0.240 ----- 2.267 -0.663 ----- RESID 25 (E): ----- 0.012 ----- 0.312 -0.733 -0.678 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 24 Average Difference: -0.105 +/- 0.384 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: 1.336 ppm Count: 24 Average Difference: -0.936 +/- 0.974 ppm DATA CS_STAT_INFO CB RMS: 0.941 ppm Count: 24 Average Difference: -0.692 +/- 0.651 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 23 Average Difference: -0.078 +/- 0.590 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.701 -0.090 RESID 2 (S): CA 58.466 58.466 58.128 0.338 RESID 2 (S): CB 65.003 65.003 64.284 0.719 RESID 2 (S): H 8.606 8.606 8.508 0.098 RESID 3 (A): HA 4.354 4.354 4.432 -0.078 RESID 3 (A): CA 54.477 54.477 53.023 1.454 RESID 3 (A): CB 19.356 19.356 19.206 0.150 RESID 3 (A): H 8.654 8.654 8.670 -0.016 RESID 4 (L): HA 4.270 4.270 4.590 -0.320 RESID 4 (L): CA 57.815 57.815 55.824 1.991 RESID 4 (L): CB 43.003 43.003 42.769 0.234 RESID 4 (L): H 7.954 7.954 8.084 -0.130 RESID 5 (V): HA 3.879 3.879 4.196 -0.317 RESID 5 (V): CA 65.477 65.477 64.537 0.940 RESID 5 (V): CB 33.015 33.015 33.198 -0.183 RESID 5 (V): H 7.494 7.494 7.847 -0.353 RESID 6 (N): HA 4.634 4.634 4.663 -0.029 RESID 6 (N): CA 56.086 56.086 56.602 -0.516 RESID 6 (N): CB 39.008 39.008 38.482 0.526 RESID 6 (N): H 7.994 7.994 8.527 -0.533 RESID 7 (S): HA 4.429 4.429 4.465 -0.036 RESID 7 (S): CA 62.214 62.214 62.406 -0.192 RESID 7 (S): CB 64.026 64.026 63.244 0.782 RESID 7 (S): H 8.222 8.222 8.492 -0.270 RESID 8 (Y): HA 4.430 4.430 4.348 0.082 RESID 8 (Y): CA 61.958 61.958 61.143 0.815 RESID 8 (Y): CB 38.940 38.940 38.264 0.676 RESID 8 (Y): H 8.191 8.191 8.351 -0.160 RESID 9 (L): HA 4.058 4.058 3.717 0.341 RESID 9 (L): CA 58.791 58.791 57.662 1.129 RESID 9 (L): CB 42.528 42.528 40.988 1.540 RESID 9 (L): H 8.306 8.306 7.900 0.406 RESID 10 (W): HA 4.610 4.610 4.473 0.137 RESID 10 (W): CA 61.451 61.451 60.770 0.681 RESID 10 (W): CB 30.043 30.043 29.548 0.495 RESID 10 (W): H 8.281 8.281 8.841 -0.560 RESID 11 (Q): HA 3.999 3.999 3.299 0.700 RESID 11 (Q): CA 60.083 60.083 59.733 0.350 RESID 11 (Q): CB 29.430 29.430 28.255 1.175 RESID 11 (Q): H 8.275 8.275 8.600 -0.325 RESID 12 (R): HA 4.072 4.072 3.993 0.079 RESID 12 (R): CA 59.855 59.855 59.597 0.258 RESID 12 (R): CB 30.288 30.288 29.804 0.484 RESID 12 (R): H 8.158 8.158 7.483 0.675 RESID 13 (W): HA 4.413 4.413 4.265 0.148 RESID 13 (W): CA 62.193 62.193 59.701 2.492 RESID 13 (W): CB 29.421 29.421 29.686 -0.266 RESID 13 (W): H 8.425 8.425 7.445 0.980 RESID 14 (E): HA 3.698 3.698 4.016 -0.318 RESID 14 (E): CA 59.978 59.978 59.774 0.204 RESID 14 (E): CB 28.680 28.680 29.516 -0.836 RESID 14 (E): H 8.774 8.774 7.845 0.929 RESID 15 (N): HA 4.495 4.495 4.514 -0.019 RESID 15 (N): CA 57.566 57.566 56.620 0.946 RESID 15 (N): CB 40.028 40.028 38.836 1.192 RESID 15 (N): H 8.059 8.059 8.866 -0.807 RESID 16 (W): HA 4.238 4.238 4.364 -0.126 RESID 16 (W): CA 62.245 62.245 61.042 1.203 RESID 16 (W): CB 29.191 29.191 29.444 -0.253 RESID 16 (W): H 8.071 8.071 8.217 -0.146 RESID 17 (F): HA 3.446 3.446 3.149 0.297 RESID 17 (F): CA 62.026 62.026 60.837 1.189 RESID 17 (F): CB 39.605 39.605 38.316 1.290 RESID 17 (F): H 8.768 8.768 8.008 0.760 RESID 18 (W): HA 4.223 4.223 3.678 0.545 RESID 18 (W): CA 60.815 60.815 59.781 1.034 RESID 18 (W): CB 29.900 29.900 29.040 0.860 RESID 18 (W): H 8.456 8.456 8.648 -0.192 RESID 19 (N): HA 4.331 4.331 4.513 -0.182 RESID 19 (N): CA 57.260 57.260 56.036 1.224 RESID 19 (N): CB 40.029 40.029 38.437 1.593 RESID 19 (N): H 7.768 7.768 8.210 -0.442 RESID 20 (V): HA 3.728 3.728 4.056 -0.328 RESID 20 (V): CA 65.593 65.593 63.273 2.320 RESID 20 (V): CB 32.363 32.363 32.385 -0.022 RESID 20 (V): H 7.983 7.983 7.914 0.069 RESID 21 (T): HA 3.886 3.886 4.147 -0.261 RESID 21 (T): CA 65.003 65.003 64.126 0.877 RESID 21 (T): CB 69.837 69.837 69.146 0.691 RESID 21 (T): H 7.523 7.523 7.470 0.053 RESID 22 (L): HA 4.311 4.311 4.128 0.183 RESID 22 (L): CA 56.094 56.094 57.387 -1.293 RESID 22 (L): CB 42.641 42.641 41.836 0.805 RESID 22 (L): H 7.598 7.598 7.986 -0.388 RESID 23 (R): HA 4.370 4.370 4.182 0.188 RESID 23 (R): CA 56.977 56.977 58.706 -1.729 RESID 23 (R): CB 30.139 30.139 28.396 1.743 RESID 23 (R): H 7.480 7.480 8.402 -0.922 RESID 24 (P): HA 4.391 4.391 4.485 -0.094 RESID 24 (P): CA 65.036 65.036 62.539 2.497 RESID 24 (P): CB 32.233 32.233 31.880 0.354 RESID 25 (E): HA 4.352 4.352 3.985 0.367 RESID 25 (E): CA 57.150 57.150 57.725 -0.575 RESID 25 (E): CB 29.234 29.234 29.790 -0.556 RESID 25 (E): H 8.002 8.002 8.565 -0.563 N HA C CA CB H RESID 3 (A): ----- -0.078 ----- 1.454 0.150 -0.016 RESID 4 (L): ----- -0.320 ----- 1.991 0.234 -0.130 RESID 5 (V): ----- -0.317 ----- 0.940 -0.183 -0.353 RESID 6 (N): ----- -0.029 ----- -0.516 0.526 -0.533 RESID 7 (S): ----- -0.036 ----- -0.192 0.782 -0.270 RESID 8 (Y): ----- 0.082 ----- 0.815 0.676 -0.160 RESID 9 (L): ----- 0.341 ----- 1.129 1.540 0.406 RESID 10 (W): ----- 0.137 ----- 0.681 0.495 -0.560 RESID 11 (Q): ----- 0.700 ----- 0.350 1.175 -0.325 RESID 12 (R): ----- 0.079 ----- 0.258 0.484 0.675 RESID 13 (W): ----- 0.148 ----- 2.492 -0.266 0.980 RESID 14 (E): ----- -0.318 ----- 0.204 -0.836 0.929 RESID 15 (N): ----- -0.019 ----- 0.946 1.192 -0.807 RESID 16 (W): ----- -0.126 ----- 1.203 -0.253 -0.146 RESID 17 (F): ----- 0.297 ----- 1.189 1.290 0.760 RESID 18 (W): ----- 0.545 ----- 1.034 0.860 -0.192 RESID 19 (N): ----- -0.182 ----- 1.224 1.593 -0.442 RESID 20 (V): ----- -0.328 ----- 2.320 -0.022 0.069 RESID 21 (T): ----- -0.261 ----- 0.877 0.691 0.053 RESID 22 (L): ----- 0.183 ----- -1.293 0.805 -0.388 RESID 23 (R): ----- 0.188 ----- -1.729 1.743 -0.922 RESID 24 (P): ----- -0.094 ----- 2.497 0.354 ----- RESID 25 (E): ----- 0.367 ----- -0.575 -0.556 -0.563 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 24 Average Difference: -0.036 +/- 0.278 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: 1.290 ppm Count: 24 Average Difference: -0.735 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.866 ppm Count: 24 Average Difference: -0.550 +/- 0.683 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 23 Average Difference: 0.080 +/- 0.525 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.611 4.611 4.631 -0.020 RESID 2 (S): CA 58.466 58.466 58.017 0.449 RESID 2 (S): CB 65.003 65.003 64.502 0.501 RESID 2 (S): H 8.606 8.606 8.453 0.153 RESID 3 (A): HA 4.354 4.354 4.296 0.058 RESID 3 (A): CA 54.477 54.477 54.728 -0.251 RESID 3 (A): CB 19.356 19.356 18.756 0.600 RESID 3 (A): H 8.654 8.654 8.486 0.168 RESID 4 (L): HA 4.270 4.270 4.492 -0.222 RESID 4 (L): CA 57.815 57.815 55.214 2.601 RESID 4 (L): CB 43.003 43.003 42.265 0.738 RESID 4 (L): H 7.954 7.954 8.025 -0.071 RESID 5 (V): HA 3.879 3.879 4.104 -0.225 RESID 5 (V): CA 65.477 65.477 64.597 0.880 RESID 5 (V): CB 33.015 33.015 32.847 0.168 RESID 5 (V): H 7.494 7.494 7.191 0.303 RESID 6 (N): HA 4.634 4.634 4.682 -0.048 RESID 6 (N): CA 56.086 56.086 56.017 0.069 RESID 6 (N): CB 39.008 39.008 38.782 0.226 RESID 6 (N): H 7.994 7.994 8.022 -0.028 RESID 7 (S): HA 4.429 4.429 4.301 0.128 RESID 7 (S): CA 62.214 62.214 62.677 -0.463 RESID 7 (S): CB 64.026 64.026 63.220 0.806 RESID 7 (S): H 8.222 8.222 8.296 -0.074 RESID 8 (Y): HA 4.430 4.430 4.404 0.026 RESID 8 (Y): CA 61.958 61.958 60.600 1.358 RESID 8 (Y): CB 38.940 38.940 38.395 0.545 RESID 8 (Y): H 8.191 8.191 8.128 0.063 RESID 9 (L): HA 4.058 4.058 3.609 0.449 RESID 9 (L): CA 58.791 58.791 57.709 1.083 RESID 9 (L): CB 42.528 42.528 41.666 0.862 RESID 9 (L): H 8.306 8.306 7.565 0.741 RESID 10 (W): HA 4.610 4.610 4.377 0.233 RESID 10 (W): CA 61.451 61.451 61.487 -0.036 RESID 10 (W): CB 30.043 30.043 29.341 0.702 RESID 10 (W): H 8.281 8.281 8.530 -0.249 RESID 11 (Q): HA 3.999 3.999 3.282 0.717 RESID 11 (Q): CA 60.083 60.083 59.095 0.988 RESID 11 (Q): CB 29.430 29.430 28.247 1.183 RESID 11 (Q): H 8.275 8.275 8.011 0.264 RESID 12 (R): HA 4.072 4.072 4.071 0.001 RESID 12 (R): CA 59.855 59.855 58.867 0.987 RESID 12 (R): CB 30.288 30.288 29.919 0.369 RESID 12 (R): H 8.158 8.158 7.895 0.263 RESID 13 (W): HA 4.413 4.413 4.353 0.060 RESID 13 (W): CA 62.193 62.193 60.282 1.911 RESID 13 (W): CB 29.421 29.421 28.941 0.480 RESID 13 (W): H 8.425 8.425 7.857 0.568 RESID 14 (E): HA 3.698 3.698 2.739 0.959 RESID 14 (E): CA 59.978 59.978 58.975 1.003 RESID 14 (E): CB 28.680 28.680 28.953 -0.273 RESID 14 (E): H 8.774 8.774 7.164 1.610 RESID 15 (N): HA 4.495 4.495 4.438 0.057 RESID 15 (N): CA 57.566 57.566 56.321 1.245 RESID 15 (N): CB 40.028 40.028 38.752 1.276 RESID 15 (N): H 8.059 8.059 8.375 -0.316 RESID 16 (W): HA 4.238 4.238 4.260 -0.022 RESID 16 (W): CA 62.245 62.245 60.993 1.252 RESID 16 (W): CB 29.191 29.191 29.246 -0.055 RESID 16 (W): H 8.071 8.071 8.376 -0.305 RESID 17 (F): HA 3.446 3.446 3.088 0.358 RESID 17 (F): CA 62.026 62.026 61.297 0.729 RESID 17 (F): CB 39.605 39.605 38.387 1.218 RESID 17 (F): H 8.768 8.768 7.730 1.038 RESID 18 (W): HA 4.223 4.223 4.172 0.051 RESID 18 (W): CA 60.815 60.815 59.228 1.587 RESID 18 (W): CB 29.900 29.900 28.871 1.029 RESID 18 (W): H 8.456 8.456 8.517 -0.061 RESID 19 (N): HA 4.331 4.331 4.715 -0.384 RESID 19 (N): CA 57.260 57.260 55.330 1.930 RESID 19 (N): CB 40.029 40.029 39.119 0.910 RESID 19 (N): H 7.768 7.768 7.428 0.340 RESID 20 (V): HA 3.728 3.728 4.279 -0.551 RESID 20 (V): CA 65.593 65.593 62.378 3.215 RESID 20 (V): CB 32.363 32.363 31.122 1.241 RESID 20 (V): H 7.983 7.983 7.571 0.412 RESID 21 (T): HA 3.886 3.886 4.137 -0.251 RESID 21 (T): CA 65.003 65.003 64.240 0.763 RESID 21 (T): CB 69.837 69.837 68.868 0.969 RESID 21 (T): H 7.523 7.523 7.610 -0.087 RESID 22 (L): HA 4.311 4.311 4.314 -0.003 RESID 22 (L): CA 56.094 56.094 56.481 -0.387 RESID 22 (L): CB 42.641 42.641 42.994 -0.353 RESID 22 (L): H 7.598 7.598 7.616 -0.018 RESID 23 (R): HA 4.370 4.370 4.665 -0.295 RESID 23 (R): CA 56.977 56.977 53.858 3.119 RESID 23 (R): CB 30.139 30.139 30.495 -0.356 RESID 23 (R): H 7.480 7.480 7.991 -0.511 RESID 24 (P): HA 4.391 4.391 4.463 -0.072 RESID 24 (P): CA 65.036 65.036 62.495 2.541 RESID 24 (P): CB 32.233 32.233 30.159 2.075 RESID 25 (E): HA 4.352 4.352 3.950 0.402 RESID 25 (E): CA 57.150 57.150 57.399 -0.249 RESID 25 (E): CB 29.234 29.234 28.947 0.287 RESID 25 (E): H 8.002 8.002 8.096 -0.094 N HA C CA CB H RESID 3 (A): ----- 0.058 ----- -0.251 0.600 0.168 RESID 4 (L): ----- -0.222 ----- 2.601 0.738 -0.071 RESID 5 (V): ----- -0.225 ----- 0.880 0.168 0.303 RESID 6 (N): ----- -0.048 ----- 0.069 0.226 -0.028 RESID 7 (S): ----- 0.128 ----- -0.463 0.806 -0.074 RESID 8 (Y): ----- 0.026 ----- 1.358 0.545 0.063 RESID 9 (L): ----- 0.449 ----- 1.083 0.862 0.741 RESID 10 (W): ----- 0.233 ----- -0.036 0.702 -0.249 RESID 11 (Q): ----- 0.717 ----- 0.988 1.183 0.264 RESID 12 (R): ----- 0.001 ----- 0.987 0.369 0.263 RESID 13 (W): ----- 0.060 ----- 1.911 0.480 0.568 RESID 14 (E): ----- 0.959 ----- 1.003 -0.273 1.610 RESID 15 (N): ----- 0.057 ----- 1.245 1.276 -0.316 RESID 16 (W): ----- -0.022 ----- 1.252 -0.055 -0.305 RESID 17 (F): ----- 0.358 ----- 0.729 1.218 1.038 RESID 18 (W): ----- 0.051 ----- 1.587 1.029 -0.061 RESID 19 (N): ----- -0.384 ----- 1.930 0.910 0.340 RESID 20 (V): ----- -0.551 ----- 3.215 1.241 0.412 RESID 21 (T): ----- -0.251 ----- 0.763 0.969 -0.087 RESID 22 (L): ----- -0.003 ----- -0.387 -0.353 -0.018 RESID 23 (R): ----- -0.295 ----- 3.119 -0.356 -0.511 RESID 24 (P): ----- -0.072 ----- 2.541 2.075 ----- RESID 25 (E): ----- 0.402 ----- -0.249 0.287 -0.094 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 24 Average Difference: -0.059 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.512 ppm Count: 24 Average Difference: -1.097 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 0.851 ppm Count: 24 Average Difference: -0.631 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 23 Average Difference: -0.179 +/- 0.473 ppm