For BMRB entry 19697: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.616 -0.174 RESID 2 (R): CA 55.494 55.494 54.593 0.902 RESID 2 (R): CB 31.602 31.602 30.256 1.346 RESID 2 (R): H 7.138 7.138 8.019 -0.881 RESID 3 (I): HA 3.940 3.940 3.807 0.133 RESID 3 (I): CA 62.620 62.620 62.274 0.346 RESID 3 (I): CB 37.664 37.664 35.455 2.209 RESID 3 (I): H 8.528 8.528 7.094 1.434 RESID 4 (C): HA 4.873 4.873 4.067 0.806 RESID 4 (C): CA 53.889 53.889 60.805 -6.916 RESID 4 (C): CB 39.656 39.656 27.379 12.277 RESID 4 (C): H 7.479 7.479 8.369 -0.890 RESID 5 (C): HA 5.448 5.448 5.629 -0.181 RESID 5 (C): CA 55.112 55.112 58.745 -3.633 RESID 5 (C): CB 48.601 48.601 28.962 19.640 RESID 5 (C): H 8.911 8.911 8.324 0.587 RESID 6 (G): CA 44.988 44.988 44.895 0.092 RESID 6 (G): H 8.775 8.775 8.351 0.424 RESID 7 (C): HA 5.886 5.886 5.040 0.846 RESID 7 (C): CA 55.230 55.230 56.929 -1.700 RESID 7 (C): CB 49.511 49.511 28.146 21.365 RESID 7 (C): H 8.549 8.549 8.269 0.280 RESID 8 (Y): HA 4.969 4.969 4.975 -0.006 RESID 8 (Y): CB 41.282 41.282 39.969 1.312 RESID 8 (Y): H 8.822 8.822 8.222 0.600 RESID 9 (W): HA 5.200 5.200 5.016 0.183 RESID 9 (W): CA 54.381 54.381 57.063 -2.682 RESID 9 (W): CB 30.503 30.503 29.903 0.600 RESID 9 (W): H 8.925 8.925 8.838 0.087 RESID 10 (N): HA 5.213 5.213 4.775 0.438 RESID 10 (N): CB 39.186 39.186 38.282 0.903 RESID 10 (N): H 7.907 7.907 8.001 -0.094 RESID 11 (G): CA 45.105 45.105 47.014 -1.909 RESID 11 (G): H 5.471 5.471 8.363 -2.892 RESID 12 (S): HA 4.331 4.331 4.489 -0.158 RESID 12 (S): CA 59.238 59.238 58.383 0.855 RESID 12 (S): CB 61.767 61.767 64.265 -2.498 RESID 12 (S): H 7.867 7.867 8.203 -0.336 RESID 13 (K): HA 4.342 4.342 3.711 0.631 RESID 13 (K): CA 55.276 55.276 54.256 1.020 RESID 13 (K): CB 34.883 34.883 34.133 0.750 RESID 13 (K): H 7.592 7.592 6.850 0.742 RESID 14 (D): HA 5.198 5.198 4.747 0.451 RESID 14 (D): CB 41.668 41.668 40.911 0.757 RESID 14 (D): H 8.560 8.560 8.343 0.217 RESID 15 (V): HA 4.056 4.056 4.136 -0.080 RESID 15 (V): CA 61.862 61.862 60.590 1.272 RESID 15 (V): CB 32.589 32.589 31.573 1.016 RESID 15 (V): H 9.221 9.221 8.953 0.268 RESID 16 (C): HA 5.731 5.731 5.205 0.526 RESID 16 (C): CA 55.222 55.222 57.142 -1.920 RESID 16 (C): CB 47.318 47.318 27.821 19.497 RESID 16 (C): H 9.018 9.018 8.581 0.437 RESID 17 (S): HA 4.697 4.697 4.492 0.205 RESID 17 (S): CA 56.982 56.982 57.965 -0.984 RESID 17 (S): CB 65.236 65.236 64.425 0.811 RESID 17 (S): H 8.890 8.890 8.914 -0.024 RESID 18 (Q): HA 5.615 5.615 4.589 1.026 RESID 18 (Q): CA 55.183 55.183 55.542 -0.359 RESID 18 (Q): CB 29.848 29.848 28.620 1.228 RESID 18 (Q): H 9.032 9.032 8.628 0.404 RESID 19 (S): HA 4.358 4.358 4.434 -0.076 RESID 19 (S): CA 61.521 61.521 60.868 0.653 RESID 19 (S): CB 63.399 63.399 64.168 -0.769 RESID 19 (S): H 8.519 8.519 8.299 0.220 RESID 20 (C): HA 4.521 4.521 4.759 -0.238 RESID 20 (C): CA 55.452 55.452 56.263 -0.811 RESID 20 (C): CB 39.659 39.659 26.303 13.356 RESID 20 (C): H 7.557 7.557 7.511 0.046 N HA C CA CB H RESID 3 (I): ----- 0.133 ----- 0.346 2.209 1.434 RESID 4 (C): ----- 0.806 ----- -6.916 12.277 -0.890 RESID 5 (C): ----- -0.181 ----- -3.633 19.640 0.587 RESID 6 (G): ----- ----- ----- 0.092 ----- 0.424 RESID 7 (C): ----- 0.846 ----- -1.700 21.365 0.280 RESID 8 (Y): ----- -0.006 ----- ----- 1.312 0.600 RESID 9 (W): ----- 0.183 ----- -2.682 0.600 0.087 RESID 10 (N): ----- 0.438 ----- ----- 0.903 -0.094 RESID 11 (G): ----- ----- ----- -1.909 ----- -2.892 RESID 12 (S): ----- -0.158 ----- 0.855 -2.498 -0.336 RESID 13 (K): ----- 0.631 ----- 1.020 0.750 0.742 RESID 14 (D): ----- 0.451 ----- ----- 0.757 0.217 RESID 15 (V): ----- -0.080 ----- 1.272 1.016 0.268 RESID 16 (C): ----- 0.526 ----- -1.920 19.497 0.437 RESID 17 (S): ----- 0.205 ----- -0.984 0.811 -0.024 RESID 18 (Q): ----- 1.026 ----- -0.359 1.228 0.404 RESID 19 (S): ----- -0.076 ----- 0.653 -0.769 0.220 RESID 20 (C): ----- -0.238 ----- -0.811 13.356 0.046 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.500 ppm Count: 21 Average Difference: -0.299 +/- 0.411 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: 2.304 ppm Count: 16 Average Difference: 0.986 +/- 2.151 ppm DATA CS_STAT_INFO CB RMS: 9.617 ppm Count: 17 Average Difference: -5.518 +/- 8.119 ppm DATA CS_STAT_INFO HN RMS: 0.863 ppm Count: 19 Average Difference: -0.033 +/- 0.886 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.515 -0.073 RESID 2 (R): CA 55.494 55.494 54.544 0.950 RESID 2 (R): CB 31.602 31.602 29.386 2.216 RESID 2 (R): H 7.138 7.138 8.537 -1.399 RESID 3 (I): HA 3.940 3.940 3.851 0.089 RESID 3 (I): CA 62.620 62.620 62.255 0.365 RESID 3 (I): CB 37.664 37.664 35.443 2.221 RESID 3 (I): H 8.528 8.528 7.044 1.484 RESID 4 (C): HA 4.873 4.873 4.149 0.724 RESID 4 (C): CA 53.889 53.889 59.943 -6.054 RESID 4 (C): CB 39.656 39.656 27.512 12.144 RESID 4 (C): H 7.479 7.479 8.390 -0.911 RESID 5 (C): HA 5.448 5.448 5.498 -0.050 RESID 5 (C): CA 55.112 55.112 58.575 -3.462 RESID 5 (C): CB 48.601 48.601 27.435 21.166 RESID 5 (C): H 8.911 8.911 8.335 0.576 RESID 6 (G): CA 44.988 44.988 45.321 -0.333 RESID 6 (G): H 8.775 8.775 8.981 -0.206 RESID 7 (C): HA 5.886 5.886 4.857 1.029 RESID 7 (C): CA 55.230 55.230 57.980 -2.749 RESID 7 (C): CB 49.511 49.511 27.269 22.242 RESID 7 (C): H 8.549 8.549 8.152 0.397 RESID 8 (Y): HA 4.969 4.969 5.039 -0.070 RESID 8 (Y): CB 41.282 41.282 40.488 0.794 RESID 8 (Y): H 8.822 8.822 8.449 0.373 RESID 9 (W): HA 5.200 5.200 5.008 0.192 RESID 9 (W): CA 54.381 54.381 57.313 -2.932 RESID 9 (W): CB 30.503 30.503 29.909 0.594 RESID 9 (W): H 8.925 8.925 8.870 0.055 RESID 10 (N): HA 5.213 5.213 4.614 0.599 RESID 10 (N): CB 39.186 39.186 38.126 1.060 RESID 10 (N): H 7.907 7.907 8.252 -0.345 RESID 11 (G): CA 45.105 45.105 46.837 -1.732 RESID 11 (G): H 5.471 5.471 8.303 -2.832 RESID 12 (S): HA 4.331 4.331 4.831 -0.500 RESID 12 (S): CA 59.238 59.238 58.161 1.077 RESID 12 (S): CB 61.767 61.767 64.829 -3.062 RESID 12 (S): H 7.867 7.867 7.943 -0.076 RESID 13 (K): HA 4.342 4.342 3.973 0.369 RESID 13 (K): CA 55.276 55.276 54.523 0.753 RESID 13 (K): CB 34.883 34.883 34.892 -0.009 RESID 13 (K): H 7.592 7.592 6.663 0.929 RESID 14 (D): HA 5.198 5.198 4.958 0.240 RESID 14 (D): CB 41.668 41.668 41.421 0.247 RESID 14 (D): H 8.560 8.560 8.382 0.178 RESID 15 (V): HA 4.056 4.056 4.275 -0.219 RESID 15 (V): CA 61.862 61.862 60.929 0.933 RESID 15 (V): CB 32.589 32.589 34.329 -1.740 RESID 15 (V): H 9.221 9.221 9.065 0.156 RESID 16 (C): HA 5.731 5.731 4.866 0.865 RESID 16 (C): CA 55.222 55.222 58.268 -3.046 RESID 16 (C): CB 47.318 47.318 27.628 19.690 RESID 16 (C): H 9.018 9.018 8.792 0.226 RESID 17 (S): HA 4.697 4.697 4.677 0.020 RESID 17 (S): CA 56.982 56.982 57.560 -0.579 RESID 17 (S): CB 65.236 65.236 66.532 -1.296 RESID 17 (S): H 8.890 8.890 9.036 -0.146 RESID 18 (Q): HA 5.615 5.615 4.600 1.015 RESID 18 (Q): CA 55.183 55.183 55.048 0.135 RESID 18 (Q): CB 29.848 29.848 28.309 1.538 RESID 18 (Q): H 9.032 9.032 8.768 0.264 RESID 19 (S): HA 4.358 4.358 4.336 0.022 RESID 19 (S): CA 61.521 61.521 61.478 0.043 RESID 19 (S): CB 63.399 63.399 63.688 -0.289 RESID 19 (S): H 8.519 8.519 8.498 0.021 RESID 20 (C): HA 4.521 4.521 4.804 -0.283 RESID 20 (C): CA 55.452 55.452 58.946 -3.494 RESID 20 (C): CB 39.659 39.659 26.541 13.117 RESID 20 (C): H 7.557 7.557 8.392 -0.835 N HA C CA CB H RESID 3 (I): ----- 0.089 ----- 0.365 2.221 1.484 RESID 4 (C): ----- 0.724 ----- -6.054 12.144 -0.911 RESID 5 (C): ----- -0.050 ----- -3.462 21.166 0.576 RESID 6 (G): ----- ----- ----- -0.333 ----- -0.206 RESID 7 (C): ----- 1.029 ----- -2.749 22.242 0.397 RESID 8 (Y): ----- -0.070 ----- ----- 0.794 0.373 RESID 9 (W): ----- 0.192 ----- -2.932 0.594 0.055 RESID 10 (N): ----- 0.599 ----- ----- 1.060 -0.345 RESID 11 (G): ----- ----- ----- -1.732 ----- -2.832 RESID 12 (S): ----- -0.500 ----- 1.077 -3.062 -0.076 RESID 13 (K): ----- 0.369 ----- 0.753 -0.009 0.929 RESID 14 (D): ----- 0.240 ----- ----- 0.247 0.178 RESID 15 (V): ----- -0.219 ----- 0.933 -1.740 0.156 RESID 16 (C): ----- 0.865 ----- -3.046 19.690 0.226 RESID 17 (S): ----- 0.020 ----- -0.579 -1.296 -0.146 RESID 18 (Q): ----- 1.015 ----- 0.135 1.538 0.264 RESID 19 (S): ----- 0.022 ----- 0.043 -0.289 0.021 RESID 20 (C): ----- -0.283 ----- -3.494 13.117 -0.835 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.531 ppm Count: 21 Average Difference: -0.284 +/- 0.460 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: 2.416 ppm Count: 16 Average Difference: 1.258 +/- 2.130 ppm DATA CS_STAT_INFO CB RMS: 9.936 ppm Count: 17 Average Difference: -5.331 +/- 8.643 ppm DATA CS_STAT_INFO HN RMS: 0.905 ppm Count: 19 Average Difference: 0.110 +/- 0.923 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.324 0.118 RESID 2 (R): CA 55.494 55.494 55.877 -0.383 RESID 2 (R): CB 31.602 31.602 28.735 2.867 RESID 2 (R): H 7.138 7.138 8.657 -1.519 RESID 3 (I): HA 3.940 3.940 3.991 -0.051 RESID 3 (I): CA 62.620 62.620 61.960 0.660 RESID 3 (I): CB 37.664 37.664 35.508 2.156 RESID 3 (I): H 8.528 8.528 7.364 1.164 RESID 4 (C): HA 4.873 4.873 4.175 0.698 RESID 4 (C): CA 53.889 53.889 60.174 -6.285 RESID 4 (C): CB 39.656 39.656 27.290 12.367 RESID 4 (C): H 7.479 7.479 8.429 -0.950 RESID 5 (C): HA 5.448 5.448 5.717 -0.269 RESID 5 (C): CA 55.112 55.112 58.709 -3.597 RESID 5 (C): CB 48.601 48.601 29.740 18.861 RESID 5 (C): H 8.911 8.911 8.653 0.258 RESID 6 (G): CA 44.988 44.988 44.719 0.269 RESID 6 (G): H 8.775 8.775 8.208 0.567 RESID 7 (C): HA 5.886 5.886 5.070 0.816 RESID 7 (C): CA 55.230 55.230 57.991 -2.761 RESID 7 (C): CB 49.511 49.511 27.964 21.547 RESID 7 (C): H 8.549 8.549 8.330 0.219 RESID 8 (Y): HA 4.969 4.969 5.034 -0.065 RESID 8 (Y): CB 41.282 41.282 40.471 0.811 RESID 8 (Y): H 8.822 8.822 8.540 0.282 RESID 9 (W): HA 5.200 5.200 4.953 0.247 RESID 9 (W): CA 54.381 54.381 57.632 -3.251 RESID 9 (W): CB 30.503 30.503 29.541 0.962 RESID 9 (W): H 8.925 8.925 8.930 -0.005 RESID 10 (N): HA 5.213 5.213 4.624 0.589 RESID 10 (N): CB 39.186 39.186 38.165 1.021 RESID 10 (N): H 7.907 7.907 8.072 -0.165 RESID 11 (G): CA 45.105 45.105 47.084 -1.979 RESID 11 (G): H 5.471 5.471 8.230 -2.759 RESID 12 (S): HA 4.331 4.331 4.558 -0.227 RESID 12 (S): CA 59.238 59.238 58.293 0.945 RESID 12 (S): CB 61.767 61.767 64.161 -2.394 RESID 12 (S): H 7.867 7.867 7.968 -0.101 RESID 13 (K): HA 4.342 4.342 3.845 0.497 RESID 13 (K): CA 55.276 55.276 54.248 1.028 RESID 13 (K): CB 34.883 34.883 34.636 0.247 RESID 13 (K): H 7.592 7.592 6.920 0.672 RESID 14 (D): HA 5.198 5.198 4.903 0.295 RESID 14 (D): CB 41.668 41.668 41.473 0.195 RESID 14 (D): H 8.560 8.560 8.341 0.219 RESID 15 (V): HA 4.056 4.056 4.343 -0.287 RESID 15 (V): CA 61.862 61.862 60.954 0.908 RESID 15 (V): CB 32.589 32.589 34.197 -1.608 RESID 15 (V): H 9.221 9.221 9.127 0.094 RESID 16 (C): HA 5.731 5.731 5.219 0.512 RESID 16 (C): CA 55.222 55.222 57.594 -2.372 RESID 16 (C): CB 47.318 47.318 28.421 18.897 RESID 16 (C): H 9.018 9.018 8.782 0.236 RESID 17 (S): HA 4.697 4.697 4.505 0.192 RESID 17 (S): CA 56.982 56.982 58.079 -1.097 RESID 17 (S): CB 65.236 65.236 64.634 0.602 RESID 17 (S): H 8.890 8.890 8.816 0.074 RESID 18 (Q): HA 5.615 5.615 4.471 1.144 RESID 18 (Q): CA 55.183 55.183 55.928 -0.745 RESID 18 (Q): CB 29.848 29.848 28.292 1.556 RESID 18 (Q): H 9.032 9.032 8.721 0.311 RESID 19 (S): HA 4.358 4.358 4.464 -0.106 RESID 19 (S): CA 61.521 61.521 61.298 0.223 RESID 19 (S): CB 63.399 63.399 63.840 -0.441 RESID 19 (S): H 8.519 8.519 8.138 0.381 RESID 20 (C): HA 4.521 4.521 4.668 -0.147 RESID 20 (C): CA 55.452 55.452 58.894 -3.442 RESID 20 (C): CB 39.659 39.659 25.199 14.460 RESID 20 (C): H 7.557 7.557 8.505 -0.948 N HA C CA CB H RESID 3 (I): ----- -0.051 ----- 0.660 2.156 1.164 RESID 4 (C): ----- 0.698 ----- -6.285 12.367 -0.950 RESID 5 (C): ----- -0.269 ----- -3.597 18.861 0.258 RESID 6 (G): ----- ----- ----- 0.269 ----- 0.567 RESID 7 (C): ----- 0.816 ----- -2.761 21.547 0.219 RESID 8 (Y): ----- -0.065 ----- ----- 0.811 0.282 RESID 9 (W): ----- 0.247 ----- -3.251 0.962 -0.005 RESID 10 (N): ----- 0.589 ----- ----- 1.021 -0.165 RESID 11 (G): ----- ----- ----- -1.979 ----- -2.759 RESID 12 (S): ----- -0.227 ----- 0.945 -2.394 -0.101 RESID 13 (K): ----- 0.497 ----- 1.028 0.247 0.672 RESID 14 (D): ----- 0.295 ----- ----- 0.195 0.219 RESID 15 (V): ----- -0.287 ----- 0.908 -1.608 0.094 RESID 16 (C): ----- 0.512 ----- -2.372 18.897 0.236 RESID 17 (S): ----- 0.192 ----- -1.097 0.602 0.074 RESID 18 (Q): ----- 1.144 ----- -0.745 1.556 0.311 RESID 19 (S): ----- -0.106 ----- 0.223 -0.441 0.381 RESID 20 (C): ----- -0.147 ----- -3.442 14.460 -0.948 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.510 ppm Count: 21 Average Difference: -0.289 +/- 0.430 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: 2.465 ppm Count: 16 Average Difference: 1.367 +/- 2.119 ppm DATA CS_STAT_INFO CB RMS: 9.598 ppm Count: 17 Average Difference: -5.418 +/- 8.166 ppm DATA CS_STAT_INFO HN RMS: 0.872 ppm Count: 19 Average Difference: 0.104 +/- 0.889 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.558 -0.116 RESID 2 (R): CA 55.494 55.494 54.894 0.600 RESID 2 (R): CB 31.602 31.602 29.918 1.684 RESID 2 (R): H 7.138 7.138 8.096 -0.958 RESID 3 (I): HA 3.940 3.940 3.688 0.252 RESID 3 (I): CA 62.620 62.620 62.181 0.438 RESID 3 (I): CB 37.664 37.664 36.029 1.635 RESID 3 (I): H 8.528 8.528 7.216 1.312 RESID 4 (C): HA 4.873 4.873 4.123 0.750 RESID 4 (C): CA 53.889 53.889 60.037 -6.148 RESID 4 (C): CB 39.656 39.656 27.340 12.316 RESID 4 (C): H 7.479 7.479 8.510 -1.031 RESID 5 (C): HA 5.448 5.448 5.372 0.076 RESID 5 (C): CA 55.112 55.112 58.353 -3.241 RESID 5 (C): CB 48.601 48.601 28.099 20.502 RESID 5 (C): H 8.911 8.911 8.341 0.570 RESID 6 (G): CA 44.988 44.988 45.030 -0.042 RESID 6 (G): H 8.775 8.775 8.939 -0.164 RESID 7 (C): HA 5.886 5.886 5.009 0.877 RESID 7 (C): CA 55.230 55.230 57.013 -1.783 RESID 7 (C): CB 49.511 49.511 28.165 21.346 RESID 7 (C): H 8.549 8.549 8.302 0.247 RESID 8 (Y): HA 4.969 4.969 5.045 -0.076 RESID 8 (Y): CB 41.282 41.282 39.756 1.526 RESID 8 (Y): H 8.822 8.822 8.108 0.714 RESID 9 (W): HA 5.200 5.200 4.981 0.219 RESID 9 (W): CA 54.381 54.381 56.989 -2.608 RESID 9 (W): CB 30.503 30.503 29.890 0.613 RESID 9 (W): H 8.925 8.925 8.840 0.085 RESID 10 (N): HA 5.213 5.213 4.773 0.440 RESID 10 (N): CB 39.186 39.186 38.291 0.895 RESID 10 (N): H 7.907 7.907 7.999 -0.092 RESID 11 (G): CA 45.105 45.105 47.035 -1.930 RESID 11 (G): H 5.471 5.471 8.403 -2.932 RESID 12 (S): HA 4.331 4.331 4.550 -0.219 RESID 12 (S): CA 59.238 59.238 59.018 0.220 RESID 12 (S): CB 61.767 61.767 63.890 -2.123 RESID 12 (S): H 7.867 7.867 7.999 -0.132 RESID 13 (K): HA 4.342 4.342 3.712 0.630 RESID 13 (K): CA 55.276 55.276 53.702 1.575 RESID 13 (K): CB 34.883 34.883 34.378 0.505 RESID 13 (K): H 7.592 7.592 6.933 0.659 RESID 14 (D): HA 5.198 5.198 4.707 0.491 RESID 14 (D): CB 41.668 41.668 40.612 1.056 RESID 14 (D): H 8.560 8.560 8.233 0.327 RESID 15 (V): HA 4.056 4.056 4.160 -0.104 RESID 15 (V): CA 61.862 61.862 60.703 1.159 RESID 15 (V): CB 32.589 32.589 32.282 0.307 RESID 15 (V): H 9.221 9.221 8.789 0.432 RESID 16 (C): HA 5.731 5.731 4.920 0.811 RESID 16 (C): CA 55.222 55.222 57.347 -2.125 RESID 16 (C): CB 47.318 47.318 27.237 20.081 RESID 16 (C): H 9.018 9.018 8.749 0.269 RESID 17 (S): HA 4.697 4.697 4.675 0.022 RESID 17 (S): CA 56.982 56.982 57.855 -0.873 RESID 17 (S): CB 65.236 65.236 65.052 0.184 RESID 17 (S): H 8.890 8.890 9.101 -0.211 RESID 18 (Q): HA 5.615 5.615 4.578 1.037 RESID 18 (Q): CA 55.183 55.183 55.254 -0.071 RESID 18 (Q): CB 29.848 29.848 29.653 0.195 RESID 18 (Q): H 9.032 9.032 8.668 0.364 RESID 19 (S): HA 4.358 4.358 4.369 -0.011 RESID 19 (S): CA 61.521 61.521 60.742 0.779 RESID 19 (S): CB 63.399 63.399 63.564 -0.165 RESID 19 (S): H 8.519 8.519 9.019 -0.500 RESID 20 (C): HA 4.521 4.521 4.608 -0.087 RESID 20 (C): CA 55.452 55.452 57.772 -2.320 RESID 20 (C): CB 39.659 39.659 25.281 14.378 RESID 20 (C): H 7.557 7.557 8.456 -0.899 N HA C CA CB H RESID 3 (I): ----- 0.252 ----- 0.438 1.635 1.312 RESID 4 (C): ----- 0.750 ----- -6.148 12.316 -1.031 RESID 5 (C): ----- 0.076 ----- -3.241 20.502 0.570 RESID 6 (G): ----- ----- ----- -0.042 ----- -0.164 RESID 7 (C): ----- 0.877 ----- -1.783 21.346 0.247 RESID 8 (Y): ----- -0.076 ----- ----- 1.526 0.714 RESID 9 (W): ----- 0.219 ----- -2.608 0.613 0.085 RESID 10 (N): ----- 0.440 ----- ----- 0.895 -0.092 RESID 11 (G): ----- ----- ----- -1.930 ----- -2.932 RESID 12 (S): ----- -0.219 ----- 0.220 -2.123 -0.132 RESID 13 (K): ----- 0.630 ----- 1.575 0.505 0.659 RESID 14 (D): ----- 0.491 ----- ----- 1.056 0.327 RESID 15 (V): ----- -0.104 ----- 1.159 0.307 0.432 RESID 16 (C): ----- 0.811 ----- -2.125 20.081 0.269 RESID 17 (S): ----- 0.022 ----- -0.873 0.184 -0.211 RESID 18 (Q): ----- 1.037 ----- -0.071 0.195 0.364 RESID 19 (S): ----- -0.011 ----- 0.779 -0.165 -0.500 RESID 20 (C): ----- -0.087 ----- -2.320 14.378 -0.899 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.517 ppm Count: 21 Average Difference: -0.330 +/- 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: 2.204 ppm Count: 16 Average Difference: 1.023 +/- 2.016 ppm DATA CS_STAT_INFO CB RMS: 9.860 ppm Count: 17 Average Difference: -5.584 +/- 8.376 ppm DATA CS_STAT_INFO HN RMS: 0.897 ppm Count: 19 Average Difference: 0.102 +/- 0.916 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.373 0.069 RESID 2 (R): CA 55.494 55.494 55.379 0.115 RESID 2 (R): CB 31.602 31.602 28.803 2.799 RESID 2 (R): H 7.138 7.138 8.702 -1.564 RESID 3 (I): HA 3.940 3.940 3.933 0.007 RESID 3 (I): CA 62.620 62.620 62.369 0.251 RESID 3 (I): CB 37.664 37.664 35.649 2.015 RESID 3 (I): H 8.528 8.528 7.398 1.130 RESID 4 (C): HA 4.873 4.873 4.120 0.753 RESID 4 (C): CA 53.889 53.889 59.958 -6.069 RESID 4 (C): CB 39.656 39.656 27.584 12.072 RESID 4 (C): H 7.479 7.479 8.323 -0.844 RESID 5 (C): HA 5.448 5.448 5.671 -0.223 RESID 5 (C): CA 55.112 55.112 58.129 -3.017 RESID 5 (C): CB 48.601 48.601 27.938 20.663 RESID 5 (C): H 8.911 8.911 8.650 0.261 RESID 6 (G): CA 44.988 44.988 44.914 0.074 RESID 6 (G): H 8.775 8.775 8.759 0.016 RESID 7 (C): HA 5.886 5.886 5.046 0.840 RESID 7 (C): CA 55.230 55.230 58.050 -2.820 RESID 7 (C): CB 49.511 49.511 27.502 22.009 RESID 7 (C): H 8.549 8.549 8.354 0.195 RESID 8 (Y): HA 4.969 4.969 5.043 -0.074 RESID 8 (Y): CB 41.282 41.282 40.420 0.862 RESID 8 (Y): H 8.822 8.822 8.500 0.322 RESID 9 (W): HA 5.200 5.200 5.030 0.170 RESID 9 (W): CA 54.381 54.381 57.651 -3.271 RESID 9 (W): CB 30.503 30.503 30.101 0.402 RESID 9 (W): H 8.925 8.925 8.857 0.068 RESID 10 (N): HA 5.213 5.213 4.702 0.511 RESID 10 (N): CB 39.186 39.186 38.474 0.712 RESID 10 (N): H 7.907 7.907 8.490 -0.583 RESID 11 (G): CA 45.105 45.105 47.163 -2.058 RESID 11 (G): H 5.471 5.471 8.478 -3.007 RESID 12 (S): HA 4.331 4.331 4.600 -0.269 RESID 12 (S): CA 59.238 59.238 58.382 0.856 RESID 12 (S): CB 61.767 61.767 64.215 -2.448 RESID 12 (S): H 7.867 7.867 8.173 -0.306 RESID 13 (K): HA 4.342 4.342 3.958 0.384 RESID 13 (K): CA 55.276 55.276 54.356 0.920 RESID 13 (K): CB 34.883 34.883 35.025 -0.142 RESID 13 (K): H 7.592 7.592 6.909 0.683 RESID 14 (D): HA 5.198 5.198 5.154 0.044 RESID 14 (D): CB 41.668 41.668 41.427 0.241 RESID 14 (D): H 8.560 8.560 8.424 0.136 RESID 15 (V): HA 4.056 4.056 4.343 -0.287 RESID 15 (V): CA 61.862 61.862 60.873 0.989 RESID 15 (V): CB 32.589 32.589 35.171 -2.582 RESID 15 (V): H 9.221 9.221 9.029 0.192 RESID 16 (C): HA 5.731 5.731 5.146 0.585 RESID 16 (C): CA 55.222 55.222 57.677 -2.455 RESID 16 (C): CB 47.318 47.318 28.726 18.592 RESID 16 (C): H 9.018 9.018 8.711 0.307 RESID 17 (S): HA 4.697 4.697 4.520 0.177 RESID 17 (S): CA 56.982 56.982 58.290 -1.308 RESID 17 (S): CB 65.236 65.236 64.760 0.476 RESID 17 (S): H 8.890 8.890 9.000 -0.110 RESID 18 (Q): HA 5.615 5.615 4.476 1.139 RESID 18 (Q): CA 55.183 55.183 55.608 -0.426 RESID 18 (Q): CB 29.848 29.848 28.295 1.553 RESID 18 (Q): H 9.032 9.032 8.722 0.310 RESID 19 (S): HA 4.358 4.358 4.384 -0.026 RESID 19 (S): CA 61.521 61.521 61.656 -0.135 RESID 19 (S): CB 63.399 63.399 63.927 -0.528 RESID 19 (S): H 8.519 8.519 7.980 0.539 RESID 20 (C): HA 4.521 4.521 4.589 -0.068 RESID 20 (C): CA 55.452 55.452 58.622 -3.170 RESID 20 (C): CB 39.659 39.659 25.104 14.556 RESID 20 (C): H 7.557 7.557 8.495 -0.938 N HA C CA CB H RESID 3 (I): ----- 0.007 ----- 0.251 2.015 1.130 RESID 4 (C): ----- 0.753 ----- -6.069 12.072 -0.844 RESID 5 (C): ----- -0.223 ----- -3.017 20.663 0.261 RESID 6 (G): ----- ----- ----- 0.074 ----- 0.016 RESID 7 (C): ----- 0.840 ----- -2.820 22.009 0.195 RESID 8 (Y): ----- -0.074 ----- ----- 0.862 0.322 RESID 9 (W): ----- 0.170 ----- -3.271 0.402 0.068 RESID 10 (N): ----- 0.511 ----- ----- 0.712 -0.583 RESID 11 (G): ----- ----- ----- -2.058 ----- -3.007 RESID 12 (S): ----- -0.269 ----- 0.856 -2.448 -0.306 RESID 13 (K): ----- 0.384 ----- 0.920 -0.142 0.683 RESID 14 (D): ----- 0.044 ----- ----- 0.241 0.136 RESID 15 (V): ----- -0.287 ----- 0.989 -2.582 0.192 RESID 16 (C): ----- 0.585 ----- -2.455 18.592 0.307 RESID 17 (S): ----- 0.177 ----- -1.308 0.476 -0.110 RESID 18 (Q): ----- 1.139 ----- -0.426 1.553 0.310 RESID 19 (S): ----- -0.026 ----- -0.135 -0.528 0.539 RESID 20 (C): ----- -0.068 ----- -3.170 14.556 -0.938 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.498 ppm Count: 21 Average Difference: -0.273 +/- 0.426 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: 2.364 ppm Count: 16 Average Difference: 1.345 +/- 2.008 ppm DATA CS_STAT_INFO CB RMS: 9.833 ppm Count: 17 Average Difference: -5.368 +/- 8.492 ppm DATA CS_STAT_INFO HN RMS: 0.918 ppm Count: 19 Average Difference: 0.168 +/- 0.928 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.275 0.167 RESID 2 (R): CA 55.494 55.494 55.190 0.304 RESID 2 (R): CB 31.602 31.602 28.678 2.924 RESID 2 (R): H 7.138 7.138 8.394 -1.256 RESID 3 (I): HA 3.940 3.940 3.801 0.139 RESID 3 (I): CA 62.620 62.620 61.868 0.752 RESID 3 (I): CB 37.664 37.664 35.932 1.732 RESID 3 (I): H 8.528 8.528 7.113 1.415 RESID 4 (C): HA 4.873 4.873 4.206 0.667 RESID 4 (C): CA 53.889 53.889 60.414 -6.526 RESID 4 (C): CB 39.656 39.656 27.318 12.338 RESID 4 (C): H 7.479 7.479 8.271 -0.792 RESID 5 (C): HA 5.448 5.448 5.510 -0.062 RESID 5 (C): CA 55.112 55.112 58.472 -3.361 RESID 5 (C): CB 48.601 48.601 29.409 19.192 RESID 5 (C): H 8.911 8.911 8.399 0.512 RESID 6 (G): CA 44.988 44.988 44.922 0.066 RESID 6 (G): H 8.775 8.775 8.162 0.613 RESID 7 (C): HA 5.886 5.886 4.753 1.133 RESID 7 (C): CA 55.230 55.230 57.603 -2.373 RESID 7 (C): CB 49.511 49.511 28.074 21.437 RESID 7 (C): H 8.549 8.549 8.168 0.381 RESID 8 (Y): HA 4.969 4.969 5.040 -0.071 RESID 8 (Y): CB 41.282 41.282 39.534 1.748 RESID 8 (Y): H 8.822 8.822 8.057 0.765 RESID 9 (W): HA 5.200 5.200 4.881 0.319 RESID 9 (W): CA 54.381 54.381 57.407 -3.026 RESID 9 (W): CB 30.503 30.503 29.385 1.118 RESID 9 (W): H 8.925 8.925 8.862 0.063 RESID 10 (N): HA 5.213 5.213 4.610 0.603 RESID 10 (N): CB 39.186 39.186 37.622 1.564 RESID 10 (N): H 7.907 7.907 8.154 -0.247 RESID 11 (G): CA 45.105 45.105 47.037 -1.932 RESID 11 (G): H 5.471 5.471 8.455 -2.984 RESID 12 (S): HA 4.331 4.331 4.710 -0.379 RESID 12 (S): CA 59.238 59.238 58.268 0.970 RESID 12 (S): CB 61.767 61.767 64.909 -3.142 RESID 12 (S): H 7.867 7.867 7.922 -0.055 RESID 13 (K): HA 4.342 4.342 3.456 0.886 RESID 13 (K): CA 55.276 55.276 54.637 0.639 RESID 13 (K): CB 34.883 34.883 35.326 -0.443 RESID 13 (K): H 7.592 7.592 6.781 0.811 RESID 14 (D): HA 5.198 5.198 4.969 0.229 RESID 14 (D): CB 41.668 41.668 40.818 0.850 RESID 14 (D): H 8.560 8.560 8.209 0.351 RESID 15 (V): HA 4.056 4.056 4.251 -0.195 RESID 15 (V): CA 61.862 61.862 60.865 0.997 RESID 15 (V): CB 32.589 32.589 32.494 0.095 RESID 15 (V): H 9.221 9.221 8.919 0.302 RESID 16 (C): HA 5.731 5.731 4.820 0.911 RESID 16 (C): CA 55.222 55.222 58.004 -2.782 RESID 16 (C): CB 47.318 47.318 26.441 20.878 RESID 16 (C): H 9.018 9.018 8.839 0.179 RESID 17 (S): HA 4.697 4.697 4.492 0.205 RESID 17 (S): CA 56.982 56.982 57.387 -0.405 RESID 17 (S): CB 65.236 65.236 65.020 0.216 RESID 17 (S): H 8.890 8.890 8.070 0.820 RESID 18 (Q): HA 5.615 5.615 4.413 1.202 RESID 18 (Q): CA 55.183 55.183 55.760 -0.577 RESID 18 (Q): CB 29.848 29.848 26.591 3.257 RESID 18 (Q): H 9.032 9.032 8.689 0.343 RESID 19 (S): HA 4.358 4.358 4.497 -0.139 RESID 19 (S): CA 61.521 61.521 60.074 1.447 RESID 19 (S): CB 63.399 63.399 64.067 -0.668 RESID 19 (S): H 8.519 8.519 8.087 0.432 RESID 20 (C): HA 4.521 4.521 4.942 -0.421 RESID 20 (C): CA 55.452 55.452 57.702 -2.250 RESID 20 (C): CB 39.659 39.659 27.394 12.265 RESID 20 (C): H 7.557 7.557 7.876 -0.319 N HA C CA CB H RESID 3 (I): ----- 0.139 ----- 0.752 1.732 1.415 RESID 4 (C): ----- 0.667 ----- -6.526 12.338 -0.792 RESID 5 (C): ----- -0.062 ----- -3.361 19.192 0.512 RESID 6 (G): ----- ----- ----- 0.066 ----- 0.613 RESID 7 (C): ----- 1.133 ----- -2.373 21.437 0.381 RESID 8 (Y): ----- -0.071 ----- ----- 1.748 0.765 RESID 9 (W): ----- 0.319 ----- -3.026 1.118 0.063 RESID 10 (N): ----- 0.603 ----- ----- 1.564 -0.247 RESID 11 (G): ----- ----- ----- -1.932 ----- -2.984 RESID 12 (S): ----- -0.379 ----- 0.970 -3.142 -0.055 RESID 13 (K): ----- 0.886 ----- 0.639 -0.443 0.811 RESID 14 (D): ----- 0.229 ----- ----- 0.850 0.351 RESID 15 (V): ----- -0.195 ----- 0.997 0.095 0.302 RESID 16 (C): ----- 0.911 ----- -2.782 20.878 0.179 RESID 17 (S): ----- 0.205 ----- -0.405 0.216 0.820 RESID 18 (Q): ----- 1.202 ----- -0.577 3.257 0.343 RESID 19 (S): ----- -0.139 ----- 1.447 -0.668 0.432 RESID 20 (C): ----- -0.421 ----- -2.250 12.265 -0.319 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.593 ppm Count: 21 Average Difference: -0.343 +/- 0.495 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.382 ppm Count: 16 Average Difference: 1.128 +/- 2.167 ppm DATA CS_STAT_INFO CB RMS: 9.721 ppm Count: 17 Average Difference: -5.609 +/- 8.184 ppm DATA CS_STAT_INFO HN RMS: 0.933 ppm Count: 19 Average Difference: -0.070 +/- 0.955 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.351 0.091 RESID 2 (R): CA 55.494 55.494 55.212 0.282 RESID 2 (R): CB 31.602 31.602 29.049 2.553 RESID 2 (R): H 7.138 7.138 8.512 -1.374 RESID 3 (I): HA 3.940 3.940 3.647 0.293 RESID 3 (I): CA 62.620 62.620 61.936 0.684 RESID 3 (I): CB 37.664 37.664 36.495 1.169 RESID 3 (I): H 8.528 8.528 6.915 1.613 RESID 4 (C): HA 4.873 4.873 4.144 0.729 RESID 4 (C): CA 53.889 53.889 59.797 -5.908 RESID 4 (C): CB 39.656 39.656 27.589 12.067 RESID 4 (C): H 7.479 7.479 8.487 -1.008 RESID 5 (C): HA 5.448 5.448 5.739 -0.291 RESID 5 (C): CA 55.112 55.112 58.551 -3.439 RESID 5 (C): CB 48.601 48.601 29.378 19.223 RESID 5 (C): H 8.911 8.911 8.389 0.522 RESID 6 (G): CA 44.988 44.988 44.744 0.244 RESID 6 (G): H 8.775 8.775 8.526 0.249 RESID 7 (C): HA 5.886 5.886 5.085 0.801 RESID 7 (C): CA 55.230 55.230 57.185 -1.955 RESID 7 (C): CB 49.511 49.511 27.417 22.094 RESID 7 (C): H 8.549 8.549 8.356 0.193 RESID 8 (Y): HA 4.969 4.969 4.958 0.011 RESID 8 (Y): CB 41.282 41.282 40.144 1.138 RESID 8 (Y): H 8.822 8.822 8.555 0.267 RESID 9 (W): HA 5.200 5.200 5.125 0.075 RESID 9 (W): CA 54.381 54.381 57.066 -2.686 RESID 9 (W): CB 30.503 30.503 30.557 -0.054 RESID 9 (W): H 8.925 8.925 8.732 0.193 RESID 10 (N): HA 5.213 5.213 4.796 0.417 RESID 10 (N): CB 39.186 39.186 38.857 0.329 RESID 10 (N): H 7.907 7.907 8.490 -0.583 RESID 11 (G): CA 45.105 45.105 46.656 -1.551 RESID 11 (G): H 5.471 5.471 8.605 -3.134 RESID 12 (S): HA 4.331 4.331 4.745 -0.414 RESID 12 (S): CA 59.238 59.238 58.250 0.988 RESID 12 (S): CB 61.767 61.767 64.997 -3.230 RESID 12 (S): H 7.867 7.867 7.949 -0.082 RESID 13 (K): HA 4.342 4.342 3.842 0.500 RESID 13 (K): CA 55.276 55.276 54.973 0.303 RESID 13 (K): CB 34.883 34.883 35.759 -0.876 RESID 13 (K): H 7.592 7.592 6.627 0.965 RESID 14 (D): HA 5.198 5.198 5.129 0.069 RESID 14 (D): CB 41.668 41.668 41.682 -0.014 RESID 14 (D): H 8.560 8.560 8.352 0.208 RESID 15 (V): HA 4.056 4.056 4.182 -0.126 RESID 15 (V): CA 61.862 61.862 60.278 1.585 RESID 15 (V): CB 32.589 32.589 34.131 -1.542 RESID 15 (V): H 9.221 9.221 8.935 0.286 RESID 16 (C): HA 5.731 5.731 5.153 0.578 RESID 16 (C): CA 55.222 55.222 58.118 -2.896 RESID 16 (C): CB 47.318 47.318 27.396 19.922 RESID 16 (C): H 9.018 9.018 8.743 0.275 RESID 17 (S): HA 4.697 4.697 4.713 -0.016 RESID 17 (S): CA 56.982 56.982 56.869 0.113 RESID 17 (S): CB 65.236 65.236 66.046 -0.810 RESID 17 (S): H 8.890 8.890 8.729 0.161 RESID 18 (Q): HA 5.615 5.615 4.600 1.015 RESID 18 (Q): CA 55.183 55.183 55.365 -0.182 RESID 18 (Q): CB 29.848 29.848 28.548 1.300 RESID 18 (Q): H 9.032 9.032 8.695 0.337 RESID 19 (S): HA 4.358 4.358 4.427 -0.069 RESID 19 (S): CA 61.521 61.521 60.540 0.981 RESID 19 (S): CB 63.399 63.399 63.815 -0.416 RESID 19 (S): H 8.519 8.519 8.677 -0.158 RESID 20 (C): HA 4.521 4.521 4.887 -0.366 RESID 20 (C): CA 55.452 55.452 56.746 -1.294 RESID 20 (C): CB 39.659 39.659 26.236 13.422 RESID 20 (C): H 7.557 7.557 8.355 -0.798 N HA C CA CB H RESID 3 (I): ----- 0.293 ----- 0.684 1.169 1.613 RESID 4 (C): ----- 0.729 ----- -5.908 12.067 -1.008 RESID 5 (C): ----- -0.291 ----- -3.439 19.223 0.522 RESID 6 (G): ----- ----- ----- 0.244 ----- 0.249 RESID 7 (C): ----- 0.801 ----- -1.955 22.094 0.193 RESID 8 (Y): ----- 0.011 ----- ----- 1.138 0.267 RESID 9 (W): ----- 0.075 ----- -2.686 -0.054 0.193 RESID 10 (N): ----- 0.417 ----- ----- 0.329 -0.583 RESID 11 (G): ----- ----- ----- -1.551 ----- -3.134 RESID 12 (S): ----- -0.414 ----- 0.988 -3.230 -0.082 RESID 13 (K): ----- 0.500 ----- 0.303 -0.876 0.965 RESID 14 (D): ----- 0.069 ----- ----- -0.014 0.208 RESID 15 (V): ----- -0.126 ----- 1.585 -1.542 0.286 RESID 16 (C): ----- 0.578 ----- -2.896 19.922 0.275 RESID 17 (S): ----- -0.016 ----- 0.113 -0.810 0.161 RESID 18 (Q): ----- 1.015 ----- -0.182 1.300 0.337 RESID 19 (S): ----- -0.069 ----- 0.981 -0.416 -0.158 RESID 20 (C): ----- -0.366 ----- -1.294 13.422 -0.798 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.480 ppm Count: 21 Average Difference: -0.241 +/- 0.425 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: 2.171 ppm Count: 16 Average Difference: 0.921 +/- 2.031 ppm DATA CS_STAT_INFO CB RMS: 9.719 ppm Count: 17 Average Difference: -5.075 +/- 8.543 ppm DATA CS_STAT_INFO HN RMS: 0.976 ppm Count: 19 Average Difference: 0.098 +/- 0.997 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.584 -0.142 RESID 2 (R): CA 55.494 55.494 55.081 0.413 RESID 2 (R): CB 31.602 31.602 30.387 1.215 RESID 2 (R): H 7.138 7.138 8.353 -1.215 RESID 3 (I): HA 3.940 3.940 3.664 0.276 RESID 3 (I): CA 62.620 62.620 62.471 0.149 RESID 3 (I): CB 37.664 37.664 35.923 1.740 RESID 3 (I): H 8.528 8.528 7.119 1.409 RESID 4 (C): HA 4.873 4.873 4.132 0.741 RESID 4 (C): CA 53.889 53.889 59.885 -5.996 RESID 4 (C): CB 39.656 39.656 27.555 12.101 RESID 4 (C): H 7.479 7.479 8.401 -0.922 RESID 5 (C): HA 5.448 5.448 5.023 0.425 RESID 5 (C): CA 55.112 55.112 58.483 -3.371 RESID 5 (C): CB 48.601 48.601 26.994 21.607 RESID 5 (C): H 8.911 8.911 8.336 0.575 RESID 6 (G): CA 44.988 44.988 44.872 0.116 RESID 6 (G): H 8.775 8.775 9.019 -0.244 RESID 7 (C): HA 5.886 5.886 5.006 0.880 RESID 7 (C): CA 55.230 55.230 57.220 -1.990 RESID 7 (C): CB 49.511 49.511 26.886 22.625 RESID 7 (C): H 8.549 8.549 8.413 0.136 RESID 8 (Y): HA 4.969 4.969 5.062 -0.093 RESID 8 (Y): CB 41.282 41.282 40.033 1.249 RESID 8 (Y): H 8.822 8.822 8.404 0.418 RESID 9 (W): HA 5.200 5.200 4.991 0.209 RESID 9 (W): CA 54.381 54.381 57.160 -2.780 RESID 9 (W): CB 30.503 30.503 30.705 -0.202 RESID 9 (W): H 8.925 8.925 8.697 0.228 RESID 10 (N): HA 5.213 5.213 4.808 0.405 RESID 10 (N): CB 39.186 39.186 38.825 0.361 RESID 10 (N): H 7.907 7.907 8.229 -0.322 RESID 11 (G): CA 45.105 45.105 46.680 -1.575 RESID 11 (G): H 5.471 5.471 8.656 -3.185 RESID 12 (S): HA 4.331 4.331 4.826 -0.495 RESID 12 (S): CA 59.238 59.238 57.879 1.359 RESID 12 (S): CB 61.767 61.767 64.058 -2.291 RESID 12 (S): H 7.867 7.867 7.824 0.043 RESID 13 (K): HA 4.342 4.342 4.026 0.316 RESID 13 (K): CA 55.276 55.276 54.309 0.967 RESID 13 (K): CB 34.883 34.883 36.417 -1.534 RESID 13 (K): H 7.592 7.592 6.803 0.789 RESID 14 (D): HA 5.198 5.198 4.931 0.267 RESID 14 (D): CB 41.668 41.668 41.637 0.031 RESID 14 (D): H 8.560 8.560 8.279 0.281 RESID 15 (V): HA 4.056 4.056 4.121 -0.065 RESID 15 (V): CA 61.862 61.862 60.362 1.500 RESID 15 (V): CB 32.589 32.589 33.010 -0.421 RESID 15 (V): H 9.221 9.221 8.807 0.414 RESID 16 (C): HA 5.731 5.731 4.800 0.931 RESID 16 (C): CA 55.222 55.222 58.371 -3.150 RESID 16 (C): CB 47.318 47.318 27.264 20.054 RESID 16 (C): H 9.018 9.018 8.844 0.174 RESID 17 (S): HA 4.697 4.697 4.808 -0.111 RESID 17 (S): CA 56.982 56.982 57.920 -0.938 RESID 17 (S): CB 65.236 65.236 66.910 -1.674 RESID 17 (S): H 8.890 8.890 8.998 -0.108 RESID 18 (Q): HA 5.615 5.615 4.643 0.972 RESID 18 (Q): CA 55.183 55.183 55.208 -0.025 RESID 18 (Q): CB 29.848 29.848 29.309 0.539 RESID 18 (Q): H 9.032 9.032 8.758 0.274 RESID 19 (S): HA 4.358 4.358 4.464 -0.106 RESID 19 (S): CA 61.521 61.521 60.590 0.931 RESID 19 (S): CB 63.399 63.399 63.764 -0.365 RESID 19 (S): H 8.519 8.519 8.912 -0.393 RESID 20 (C): HA 4.521 4.521 4.685 -0.164 RESID 20 (C): CA 55.452 55.452 57.415 -1.963 RESID 20 (C): CB 39.659 39.659 25.237 14.422 RESID 20 (C): H 7.557 7.557 8.508 -0.951 N HA C CA CB H RESID 3 (I): ----- 0.276 ----- 0.149 1.740 1.409 RESID 4 (C): ----- 0.741 ----- -5.996 12.101 -0.922 RESID 5 (C): ----- 0.425 ----- -3.371 21.607 0.575 RESID 6 (G): ----- ----- ----- 0.116 ----- -0.244 RESID 7 (C): ----- 0.880 ----- -1.990 22.625 0.136 RESID 8 (Y): ----- -0.093 ----- ----- 1.249 0.418 RESID 9 (W): ----- 0.209 ----- -2.780 -0.202 0.228 RESID 10 (N): ----- 0.405 ----- ----- 0.361 -0.322 RESID 11 (G): ----- ----- ----- -1.575 ----- -3.185 RESID 12 (S): ----- -0.495 ----- 1.359 -2.291 0.043 RESID 13 (K): ----- 0.316 ----- 0.967 -1.534 0.789 RESID 14 (D): ----- 0.267 ----- ----- 0.031 0.281 RESID 15 (V): ----- -0.065 ----- 1.500 -0.421 0.414 RESID 16 (C): ----- 0.931 ----- -3.150 20.054 0.174 RESID 17 (S): ----- -0.111 ----- -0.938 -1.674 -0.108 RESID 18 (Q): ----- 0.972 ----- -0.025 0.539 0.274 RESID 19 (S): ----- -0.106 ----- 0.931 -0.365 -0.393 RESID 20 (C): ----- -0.164 ----- -1.963 14.422 -0.951 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.505 ppm Count: 21 Average Difference: -0.281 +/- 0.430 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: 2.267 ppm Count: 16 Average Difference: 1.022 +/- 2.090 ppm DATA CS_STAT_INFO CB RMS: 10.153 ppm Count: 17 Average Difference: -5.262 +/- 8.951 ppm DATA CS_STAT_INFO HN RMS: 0.953 ppm Count: 19 Average Difference: 0.137 +/- 0.969 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.569 -0.127 RESID 2 (R): CA 55.494 55.494 53.946 1.548 RESID 2 (R): CB 31.602 31.602 29.625 1.976 RESID 2 (R): H 7.138 7.138 8.004 -0.866 RESID 3 (I): HA 3.940 3.940 3.635 0.305 RESID 3 (I): CA 62.620 62.620 62.698 -0.078 RESID 3 (I): CB 37.664 37.664 35.908 1.756 RESID 3 (I): H 8.528 8.528 6.944 1.584 RESID 4 (C): HA 4.873 4.873 4.128 0.745 RESID 4 (C): CA 53.889 53.889 59.969 -6.080 RESID 4 (C): CB 39.656 39.656 27.369 12.287 RESID 4 (C): H 7.479 7.479 8.487 -1.008 RESID 5 (C): HA 5.448 5.448 5.581 -0.133 RESID 5 (C): CA 55.112 55.112 58.102 -2.990 RESID 5 (C): CB 48.601 48.601 27.988 20.613 RESID 5 (C): H 8.911 8.911 8.366 0.545 RESID 6 (G): CA 44.988 44.988 44.848 0.140 RESID 6 (G): H 8.775 8.775 8.963 -0.188 RESID 7 (C): HA 5.886 5.886 4.952 0.934 RESID 7 (C): CA 55.230 55.230 57.432 -2.202 RESID 7 (C): CB 49.511 49.511 26.985 22.526 RESID 7 (C): H 8.549 8.549 8.400 0.149 RESID 8 (Y): HA 4.969 4.969 4.969 -0.000 RESID 8 (Y): CB 41.282 41.282 40.144 1.138 RESID 8 (Y): H 8.822 8.822 8.247 0.575 RESID 9 (W): HA 5.200 5.200 5.097 0.103 RESID 9 (W): CA 54.381 54.381 57.218 -2.837 RESID 9 (W): CB 30.503 30.503 30.358 0.145 RESID 9 (W): H 8.925 8.925 8.724 0.201 RESID 10 (N): HA 5.213 5.213 4.848 0.365 RESID 10 (N): CB 39.186 39.186 38.889 0.297 RESID 10 (N): H 7.907 7.907 8.090 -0.183 RESID 11 (G): CA 45.105 45.105 46.590 -1.485 RESID 11 (G): H 5.471 5.471 8.646 -3.175 RESID 12 (S): HA 4.331 4.331 4.798 -0.467 RESID 12 (S): CA 59.238 59.238 58.231 1.007 RESID 12 (S): CB 61.767 61.767 64.802 -3.035 RESID 12 (S): H 7.867 7.867 7.923 -0.056 RESID 13 (K): HA 4.342 4.342 3.899 0.443 RESID 13 (K): CA 55.276 55.276 54.501 0.775 RESID 13 (K): CB 34.883 34.883 36.396 -1.513 RESID 13 (K): H 7.592 7.592 6.706 0.886 RESID 14 (D): HA 5.198 5.198 4.964 0.234 RESID 14 (D): CB 41.668 41.668 41.413 0.255 RESID 14 (D): H 8.560 8.560 8.283 0.277 RESID 15 (V): HA 4.056 4.056 4.212 -0.156 RESID 15 (V): CA 61.862 61.862 60.599 1.263 RESID 15 (V): CB 32.589 32.589 33.717 -1.128 RESID 15 (V): H 9.221 9.221 8.845 0.376 RESID 16 (C): HA 5.731 5.731 5.447 0.284 RESID 16 (C): CA 55.222 55.222 57.570 -2.348 RESID 16 (C): CB 47.318 47.318 27.942 19.376 RESID 16 (C): H 9.018 9.018 8.858 0.160 RESID 17 (S): HA 4.697 4.697 4.558 0.139 RESID 17 (S): CA 56.982 56.982 58.379 -1.397 RESID 17 (S): CB 65.236 65.236 64.672 0.564 RESID 17 (S): H 8.890 8.890 9.153 -0.263 RESID 18 (Q): HA 5.615 5.615 4.642 0.973 RESID 18 (Q): CA 55.183 55.183 55.230 -0.047 RESID 18 (Q): CB 29.848 29.848 28.747 1.101 RESID 18 (Q): H 9.032 9.032 8.537 0.495 RESID 19 (S): HA 4.358 4.358 4.420 -0.062 RESID 19 (S): CA 61.521 61.521 60.868 0.653 RESID 19 (S): CB 63.399 63.399 63.664 -0.265 RESID 19 (S): H 8.519 8.519 9.053 -0.534 RESID 20 (C): HA 4.521 4.521 4.578 -0.057 RESID 20 (C): CA 55.452 55.452 58.708 -3.256 RESID 20 (C): CB 39.659 39.659 26.121 13.538 RESID 20 (C): H 7.557 7.557 8.588 -1.031 N HA C CA CB H RESID 3 (I): ----- 0.305 ----- -0.078 1.756 1.584 RESID 4 (C): ----- 0.745 ----- -6.080 12.287 -1.008 RESID 5 (C): ----- -0.133 ----- -2.990 20.613 0.545 RESID 6 (G): ----- ----- ----- 0.140 ----- -0.188 RESID 7 (C): ----- 0.934 ----- -2.202 22.526 0.149 RESID 8 (Y): ----- -0.000 ----- ----- 1.138 0.575 RESID 9 (W): ----- 0.103 ----- -2.837 0.145 0.201 RESID 10 (N): ----- 0.365 ----- ----- 0.297 -0.183 RESID 11 (G): ----- ----- ----- -1.485 ----- -3.175 RESID 12 (S): ----- -0.467 ----- 1.007 -3.035 -0.056 RESID 13 (K): ----- 0.443 ----- 0.775 -1.513 0.886 RESID 14 (D): ----- 0.234 ----- ----- 0.255 0.277 RESID 15 (V): ----- -0.156 ----- 1.263 -1.128 0.376 RESID 16 (C): ----- 0.284 ----- -2.348 19.376 0.160 RESID 17 (S): ----- 0.139 ----- -1.397 0.564 -0.263 RESID 18 (Q): ----- 0.973 ----- -0.047 1.101 0.495 RESID 19 (S): ----- -0.062 ----- 0.653 -0.265 -0.534 RESID 20 (C): ----- -0.057 ----- -3.256 13.538 -1.031 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.462 ppm Count: 21 Average Difference: -0.244 +/- 0.401 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: 2.307 ppm Count: 16 Average Difference: 1.083 +/- 2.103 ppm DATA CS_STAT_INFO CB RMS: 9.896 ppm Count: 17 Average Difference: -5.272 +/- 8.632 ppm DATA CS_STAT_INFO HN RMS: 0.968 ppm Count: 19 Average Difference: 0.108 +/- 0.988 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (R): HA 4.442 4.442 4.310 0.132 RESID 2 (R): CA 55.494 55.494 55.584 -0.090 RESID 2 (R): CB 31.602 31.602 28.742 2.860 RESID 2 (R): H 7.138 7.138 8.459 -1.321 RESID 3 (I): HA 3.940 3.940 3.926 0.014 RESID 3 (I): CA 62.620 62.620 62.075 0.545 RESID 3 (I): CB 37.664 37.664 35.488 2.176 RESID 3 (I): H 8.528 8.528 7.253 1.275 RESID 4 (C): HA 4.873 4.873 4.224 0.649 RESID 4 (C): CA 53.889 53.889 60.455 -6.566 RESID 4 (C): CB 39.656 39.656 27.179 12.477 RESID 4 (C): H 7.479 7.479 8.380 -0.901 RESID 5 (C): HA 5.448 5.448 5.740 -0.292 RESID 5 (C): CA 55.112 55.112 56.716 -1.604 RESID 5 (C): CB 48.601 48.601 29.725 18.876 RESID 5 (C): H 8.911 8.911 8.687 0.224 RESID 6 (G): CA 44.988 44.988 44.908 0.080 RESID 6 (G): H 8.775 8.775 8.658 0.117 RESID 7 (C): HA 5.886 5.886 4.993 0.893 RESID 7 (C): CA 55.230 55.230 57.270 -2.040 RESID 7 (C): CB 49.511 49.511 27.183 22.328 RESID 7 (C): H 8.549 8.549 8.337 0.212 RESID 8 (Y): HA 4.969 4.969 4.938 0.031 RESID 8 (Y): CB 41.282 41.282 39.797 1.485 RESID 8 (Y): H 8.822 8.822 8.578 0.244 RESID 9 (W): HA 5.200 5.200 4.890 0.310 RESID 9 (W): CA 54.381 54.381 57.534 -3.153 RESID 9 (W): CB 30.503 30.503 29.997 0.506 RESID 9 (W): H 8.925 8.925 8.838 0.087 RESID 10 (N): HA 5.213 5.213 4.630 0.583 RESID 10 (N): CB 39.186 39.186 37.495 1.691 RESID 10 (N): H 7.907 7.907 8.321 -0.414 RESID 11 (G): CA 45.105 45.105 46.978 -1.873 RESID 11 (G): H 5.471 5.471 8.446 -2.975 RESID 12 (S): HA 4.331 4.331 4.649 -0.318 RESID 12 (S): CA 59.238 59.238 58.267 0.971 RESID 12 (S): CB 61.767 61.767 64.087 -2.320 RESID 12 (S): H 7.867 7.867 8.169 -0.302 RESID 13 (K): HA 4.342 4.342 3.765 0.577 RESID 13 (K): CA 55.276 55.276 54.834 0.442 RESID 13 (K): CB 34.883 34.883 35.895 -1.012 RESID 13 (K): H 7.592 7.592 6.923 0.669 RESID 14 (D): HA 5.198 5.198 4.977 0.221 RESID 14 (D): CB 41.668 41.668 41.251 0.417 RESID 14 (D): H 8.560 8.560 8.341 0.219 RESID 15 (V): HA 4.056 4.056 4.321 -0.265 RESID 15 (V): CA 61.862 61.862 60.691 1.171 RESID 15 (V): CB 32.589 32.589 33.833 -1.244 RESID 15 (V): H 9.221 9.221 9.086 0.135 RESID 16 (C): HA 5.731 5.731 5.243 0.488 RESID 16 (C): CA 55.222 55.222 57.645 -2.423 RESID 16 (C): CB 47.318 47.318 29.222 18.096 RESID 16 (C): H 9.018 9.018 8.829 0.189 RESID 17 (S): HA 4.697 4.697 4.529 0.168 RESID 17 (S): CA 56.982 56.982 57.849 -0.868 RESID 17 (S): CB 65.236 65.236 64.999 0.237 RESID 17 (S): H 8.890 8.890 9.006 -0.116 RESID 18 (Q): HA 5.615 5.615 4.544 1.071 RESID 18 (Q): CA 55.183 55.183 54.949 0.234 RESID 18 (Q): CB 29.848 29.848 27.891 1.957 RESID 18 (Q): H 9.032 9.032 8.666 0.366 RESID 19 (S): HA 4.358 4.358 4.371 -0.013 RESID 19 (S): CA 61.521 61.521 61.193 0.328 RESID 19 (S): CB 63.399 63.399 63.697 -0.298 RESID 19 (S): H 8.519 8.519 7.959 0.560 RESID 20 (C): HA 4.521 4.521 4.768 -0.247 RESID 20 (C): CA 55.452 55.452 59.366 -3.914 RESID 20 (C): CB 39.659 39.659 26.596 13.062 RESID 20 (C): H 7.557 7.557 8.404 -0.847 N HA C CA CB H RESID 3 (I): ----- 0.014 ----- 0.545 2.176 1.275 RESID 4 (C): ----- 0.649 ----- -6.566 12.477 -0.901 RESID 5 (C): ----- -0.292 ----- -1.604 18.876 0.224 RESID 6 (G): ----- ----- ----- 0.080 ----- 0.117 RESID 7 (C): ----- 0.893 ----- -2.040 22.328 0.212 RESID 8 (Y): ----- 0.031 ----- ----- 1.485 0.244 RESID 9 (W): ----- 0.310 ----- -3.153 0.506 0.087 RESID 10 (N): ----- 0.583 ----- ----- 1.691 -0.414 RESID 11 (G): ----- ----- ----- -1.873 ----- -2.975 RESID 12 (S): ----- -0.318 ----- 0.971 -2.320 -0.302 RESID 13 (K): ----- 0.577 ----- 0.442 -1.012 0.669 RESID 14 (D): ----- 0.221 ----- ----- 0.417 0.219 RESID 15 (V): ----- -0.265 ----- 1.171 -1.244 0.135 RESID 16 (C): ----- 0.488 ----- -2.423 18.096 0.189 RESID 17 (S): ----- 0.168 ----- -0.868 0.237 -0.116 RESID 18 (Q): ----- 1.071 ----- 0.234 1.957 0.366 RESID 19 (S): ----- -0.013 ----- 0.328 -0.298 0.560 RESID 20 (C): ----- -0.247 ----- -3.914 13.062 -0.847 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.504 ppm Count: 21 Average Difference: -0.284 +/- 0.426 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: 2.348 ppm Count: 16 Average Difference: 1.172 +/- 2.101 ppm DATA CS_STAT_INFO CB RMS: 9.515 ppm Count: 17 Average Difference: -5.370 +/- 8.096 ppm DATA CS_STAT_INFO HN RMS: 0.894 ppm Count: 19 Average Difference: 0.136 +/- 0.908 ppm