For BMRB entry 25297: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.037 -0.300 RESID 2 (L): CA 54.600 54.600 56.019 -1.419 RESID 2 (L): H 8.056 8.056 8.622 -0.566 RESID 3 (G): CA 41.600 41.600 44.211 -2.611 RESID 3 (G): H 8.323 8.323 7.646 0.677 RESID 4 (S): HA 4.558 4.558 4.511 0.047 RESID 4 (S): CA 54.500 54.500 58.944 -4.444 RESID 4 (S): H 7.675 7.675 8.547 -0.872 RESID 5 (S): HA 4.558 4.558 4.380 0.178 RESID 5 (S): CA 55.200 55.200 57.138 -1.938 RESID 5 (S): H 8.171 8.171 7.538 0.633 RESID 6 (P): HA 4.369 4.369 4.272 0.097 RESID 6 (P): CA 60.600 60.600 63.687 -3.087 RESID 7 (Y): HA 4.533 4.533 4.629 -0.096 RESID 7 (Y): CA 53.400 53.400 56.154 -2.754 RESID 7 (Y): H 7.656 7.656 7.412 0.244 RESID 8 (N): HA 5.049 5.049 5.397 -0.348 RESID 8 (N): CA 50.000 50.000 51.659 -1.659 RESID 8 (N): H 8.524 8.524 8.468 0.056 RESID 9 (D): HA 4.844 4.844 4.801 0.043 RESID 9 (D): CA 48.500 48.500 55.032 -6.532 RESID 9 (D): H 8.888 8.888 8.344 0.544 RESID 10 (I): HA 4.051 4.051 4.225 -0.174 RESID 10 (I): CA 60.300 60.300 61.606 -1.306 RESID 10 (I): H 8.230 8.230 7.944 0.286 RESID 11 (L): HA 4.522 4.522 4.457 0.065 RESID 11 (L): CA 51.800 51.800 54.813 -3.014 RESID 11 (L): H 7.283 7.283 7.955 -0.672 RESID 12 (G): CA 42.300 42.300 45.613 -3.313 RESID 12 (G): H 8.394 8.394 8.000 0.394 RESID 13 (Y): HA 4.833 4.833 4.638 0.195 RESID 13 (Y): CA 52.900 52.900 55.582 -2.682 RESID 13 (Y): H 6.984 6.984 7.753 -0.769 RESID 14 (P): HA 4.312 4.312 4.343 -0.031 RESID 14 (P): CA 62.000 62.000 63.740 -1.740 RESID 15 (A): HA 4.197 4.197 4.511 -0.314 RESID 15 (A): CA 49.800 49.800 51.460 -1.660 RESID 15 (A): H 8.566 8.566 9.083 -0.517 RESID 16 (L): HA 4.559 4.559 4.628 -0.069 RESID 16 (L): CA 52.400 52.400 53.766 -1.366 RESID 16 (L): H 8.202 8.202 8.420 -0.218 RESID 17 (I): HA 4.236 4.236 4.183 0.053 RESID 17 (I): CA 57.900 57.900 61.934 -4.034 RESID 17 (I): H 7.656 7.656 7.831 -0.175 RESID 18 (V): HA 4.191 4.191 4.396 -0.205 RESID 18 (V): CA 58.700 58.700 61.331 -2.631 RESID 18 (V): H 8.329 8.329 8.004 0.325 RESID 19 (I): HA 4.250 4.250 4.122 0.128 RESID 19 (I): CA 57.800 57.800 62.625 -4.825 RESID 19 (I): H 8.058 8.058 8.272 -0.214 RESID 20 (Y): HA 4.770 4.770 5.185 -0.415 RESID 20 (Y): CA 52.800 52.800 54.131 -1.331 RESID 20 (Y): H 8.154 8.154 7.239 0.915 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.611 ----- 0.677 RESID 4 (S): ----- 0.047 ----- -4.444 ----- -0.872 RESID 5 (S): ----- 0.178 ----- -1.938 ----- 0.633 RESID 6 (P): ----- 0.097 ----- -3.087 ----- ----- RESID 7 (Y): ----- -0.096 ----- -2.754 ----- 0.244 RESID 8 (N): ----- -0.348 ----- -1.659 ----- 0.056 RESID 9 (D): ----- 0.043 ----- -6.532 ----- 0.544 RESID 10 (I): ----- -0.174 ----- -1.306 ----- 0.286 RESID 11 (L): ----- 0.065 ----- -3.014 ----- -0.672 RESID 12 (G): ----- ----- ----- -3.313 ----- 0.394 RESID 13 (Y): ----- 0.195 ----- -2.682 ----- -0.769 RESID 14 (P): ----- -0.031 ----- -1.740 ----- ----- RESID 15 (A): ----- -0.314 ----- -1.660 ----- -0.517 RESID 16 (L): ----- -0.069 ----- -1.366 ----- -0.218 RESID 17 (I): ----- 0.053 ----- -4.034 ----- -0.175 RESID 18 (V): ----- -0.205 ----- -2.631 ----- 0.325 RESID 19 (I): ----- 0.128 ----- -4.825 ----- -0.214 RESID 20 (Y): ----- -0.415 ----- -1.331 ----- 0.915 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 21 Average Difference: 0.055 +/- 0.287 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: 3.075 ppm Count: 19 Average Difference: 2.755 +/- 1.404 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 17 Average Difference: -0.004 +/- 0.554 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.004 -0.267 RESID 2 (L): CA 54.600 54.600 55.978 -1.378 RESID 2 (L): H 8.056 8.056 8.509 -0.453 RESID 3 (G): CA 41.600 41.600 45.335 -3.735 RESID 3 (G): H 8.323 8.323 7.609 0.714 RESID 4 (S): HA 4.558 4.558 4.579 -0.021 RESID 4 (S): CA 54.500 54.500 58.627 -4.127 RESID 4 (S): H 7.675 7.675 8.368 -0.693 RESID 5 (S): HA 4.558 4.558 4.469 0.089 RESID 5 (S): CA 55.200 55.200 57.419 -2.219 RESID 5 (S): H 8.171 8.171 7.817 0.354 RESID 6 (P): HA 4.369 4.369 4.312 0.057 RESID 6 (P): CA 60.600 60.600 63.645 -3.045 RESID 7 (Y): HA 4.533 4.533 4.521 0.012 RESID 7 (Y): CA 53.400 53.400 57.844 -4.444 RESID 7 (Y): H 7.656 7.656 7.560 0.096 RESID 8 (N): HA 5.049 5.049 5.334 -0.285 RESID 8 (N): CA 50.000 50.000 52.377 -2.377 RESID 8 (N): H 8.524 8.524 8.520 0.004 RESID 9 (D): HA 4.844 4.844 4.662 0.182 RESID 9 (D): CA 48.500 48.500 55.472 -6.972 RESID 9 (D): H 8.888 8.888 8.438 0.450 RESID 10 (I): HA 4.051 4.051 4.256 -0.205 RESID 10 (I): CA 60.300 60.300 61.559 -1.259 RESID 10 (I): H 8.230 8.230 7.816 0.414 RESID 11 (L): HA 4.522 4.522 4.498 0.024 RESID 11 (L): CA 51.800 51.800 54.932 -3.132 RESID 11 (L): H 7.283 7.283 8.048 -0.765 RESID 12 (G): CA 42.300 42.300 45.384 -3.084 RESID 12 (G): H 8.394 8.394 7.707 0.687 RESID 13 (Y): HA 4.833 4.833 4.441 0.392 RESID 13 (Y): CA 52.900 52.900 56.666 -3.766 RESID 13 (Y): H 6.984 6.984 7.908 -0.924 RESID 14 (P): HA 4.312 4.312 4.440 -0.128 RESID 14 (P): CA 62.000 62.000 63.292 -1.292 RESID 15 (A): HA 4.197 4.197 4.624 -0.427 RESID 15 (A): CA 49.800 49.800 50.285 -0.485 RESID 15 (A): H 8.566 8.566 9.026 -0.460 RESID 16 (L): HA 4.559 4.559 4.806 -0.247 RESID 16 (L): CA 52.400 52.400 54.328 -1.928 RESID 16 (L): H 8.202 8.202 8.675 -0.473 RESID 17 (I): HA 4.236 4.236 3.968 0.268 RESID 17 (I): CA 57.900 57.900 63.840 -5.940 RESID 17 (I): H 7.656 7.656 7.522 0.134 RESID 18 (V): HA 4.191 4.191 3.715 0.476 RESID 18 (V): CA 58.700 58.700 63.338 -4.638 RESID 18 (V): H 8.329 8.329 7.862 0.467 RESID 19 (I): HA 4.250 4.250 4.130 0.120 RESID 19 (I): CA 57.800 57.800 61.251 -3.451 RESID 19 (I): H 8.058 8.058 7.291 0.767 RESID 20 (Y): HA 4.770 4.770 4.321 0.449 RESID 20 (Y): CA 52.800 52.800 57.531 -4.731 RESID 20 (Y): H 8.154 8.154 7.583 0.571 N HA C CA CB H RESID 3 (G): ----- ----- ----- -3.735 ----- 0.714 RESID 4 (S): ----- -0.021 ----- -4.127 ----- -0.693 RESID 5 (S): ----- 0.089 ----- -2.219 ----- 0.354 RESID 6 (P): ----- 0.057 ----- -3.045 ----- ----- RESID 7 (Y): ----- 0.012 ----- -4.444 ----- 0.096 RESID 8 (N): ----- -0.285 ----- -2.377 ----- 0.004 RESID 9 (D): ----- 0.182 ----- -6.972 ----- 0.450 RESID 10 (I): ----- -0.205 ----- -1.259 ----- 0.414 RESID 11 (L): ----- 0.024 ----- -3.132 ----- -0.765 RESID 12 (G): ----- ----- ----- -3.084 ----- 0.687 RESID 13 (Y): ----- 0.392 ----- -3.766 ----- -0.924 RESID 14 (P): ----- -0.128 ----- -1.292 ----- ----- RESID 15 (A): ----- -0.427 ----- -0.485 ----- -0.460 RESID 16 (L): ----- -0.247 ----- -1.928 ----- -0.473 RESID 17 (I): ----- 0.268 ----- -5.940 ----- 0.134 RESID 18 (V): ----- 0.476 ----- -4.638 ----- 0.467 RESID 19 (I): ----- 0.120 ----- -3.451 ----- 0.767 RESID 20 (Y): ----- 0.449 ----- -4.731 ----- 0.571 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.332 ppm Count: 21 Average Difference: -0.029 +/- 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: 3.648 ppm Count: 19 Average Difference: 3.263 +/- 1.676 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 17 Average Difference: -0.052 +/- 0.568 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.011 -0.274 RESID 2 (L): CA 54.600 54.600 55.761 -1.161 RESID 2 (L): H 8.056 8.056 8.523 -0.467 RESID 3 (G): CA 41.600 41.600 44.325 -2.725 RESID 3 (G): H 8.323 8.323 7.555 0.768 RESID 4 (S): HA 4.558 4.558 4.580 -0.022 RESID 4 (S): CA 54.500 54.500 58.399 -3.899 RESID 4 (S): H 7.675 7.675 8.453 -0.778 RESID 5 (S): HA 4.558 4.558 4.754 -0.196 RESID 5 (S): CA 55.200 55.200 57.381 -2.181 RESID 5 (S): H 8.171 8.171 8.133 0.038 RESID 6 (P): HA 4.369 4.369 4.326 0.043 RESID 6 (P): CA 60.600 60.600 63.656 -3.056 RESID 7 (Y): HA 4.533 4.533 4.533 0.000 RESID 7 (Y): CA 53.400 53.400 57.734 -4.334 RESID 7 (Y): H 7.656 7.656 7.591 0.065 RESID 8 (N): HA 5.049 5.049 5.116 -0.067 RESID 8 (N): CA 50.000 50.000 52.390 -2.390 RESID 8 (N): H 8.524 8.524 8.525 -0.001 RESID 9 (D): HA 4.844 4.844 4.641 0.203 RESID 9 (D): CA 48.500 48.500 55.565 -7.065 RESID 9 (D): H 8.888 8.888 8.540 0.348 RESID 10 (I): HA 4.051 4.051 4.392 -0.341 RESID 10 (I): CA 60.300 60.300 61.714 -1.414 RESID 10 (I): H 8.230 8.230 7.832 0.398 RESID 11 (L): HA 4.522 4.522 4.636 -0.114 RESID 11 (L): CA 51.800 51.800 54.810 -3.010 RESID 11 (L): H 7.283 7.283 7.980 -0.697 RESID 12 (G): CA 42.300 42.300 45.486 -3.186 RESID 12 (G): H 8.394 8.394 7.878 0.516 RESID 13 (Y): HA 4.833 4.833 4.584 0.249 RESID 13 (Y): CA 52.900 52.900 56.065 -3.165 RESID 13 (Y): H 6.984 6.984 7.872 -0.888 RESID 14 (P): HA 4.312 4.312 4.328 -0.016 RESID 14 (P): CA 62.000 62.000 64.031 -2.031 RESID 15 (A): HA 4.197 4.197 4.692 -0.495 RESID 15 (A): CA 49.800 49.800 50.524 -0.724 RESID 15 (A): H 8.566 8.566 9.147 -0.581 RESID 16 (L): HA 4.559 4.559 4.753 -0.194 RESID 16 (L): CA 52.400 52.400 55.183 -2.783 RESID 16 (L): H 8.202 8.202 8.611 -0.409 RESID 17 (I): HA 4.236 4.236 4.229 0.007 RESID 17 (I): CA 57.900 57.900 60.924 -3.024 RESID 17 (I): H 7.656 7.656 7.920 -0.264 RESID 18 (V): HA 4.191 4.191 4.039 0.152 RESID 18 (V): CA 58.700 58.700 62.105 -3.405 RESID 18 (V): H 8.329 8.329 7.528 0.801 RESID 19 (I): HA 4.250 4.250 3.962 0.288 RESID 19 (I): CA 57.800 57.800 61.783 -3.983 RESID 19 (I): H 8.058 8.058 7.878 0.180 RESID 20 (Y): HA 4.770 4.770 4.308 0.462 RESID 20 (Y): CA 52.800 52.800 56.524 -3.724 RESID 20 (Y): H 8.154 8.154 7.739 0.415 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.725 ----- 0.768 RESID 4 (S): ----- -0.022 ----- -3.899 ----- -0.778 RESID 5 (S): ----- -0.196 ----- -2.181 ----- 0.038 RESID 6 (P): ----- 0.043 ----- -3.056 ----- ----- RESID 7 (Y): ----- 0.000 ----- -4.334 ----- 0.065 RESID 8 (N): ----- -0.067 ----- -2.390 ----- -0.001 RESID 9 (D): ----- 0.203 ----- -7.065 ----- 0.348 RESID 10 (I): ----- -0.341 ----- -1.414 ----- 0.398 RESID 11 (L): ----- -0.114 ----- -3.010 ----- -0.697 RESID 12 (G): ----- ----- ----- -3.186 ----- 0.516 RESID 13 (Y): ----- 0.249 ----- -3.165 ----- -0.888 RESID 14 (P): ----- -0.016 ----- -2.031 ----- ----- RESID 15 (A): ----- -0.495 ----- -0.724 ----- -0.581 RESID 16 (L): ----- -0.194 ----- -2.783 ----- -0.409 RESID 17 (I): ----- 0.007 ----- -3.024 ----- -0.264 RESID 18 (V): ----- 0.152 ----- -3.405 ----- 0.801 RESID 19 (I): ----- 0.288 ----- -3.983 ----- 0.180 RESID 20 (Y): ----- 0.462 ----- -3.724 ----- 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: 0.309 ppm Count: 21 Average Difference: 0.003 +/- 0.317 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: 3.297 ppm Count: 19 Average Difference: 3.014 +/- 1.375 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 17 Average Difference: 0.033 +/- 0.539 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.022 -0.285 RESID 2 (L): CA 54.600 54.600 55.986 -1.386 RESID 2 (L): H 8.056 8.056 8.691 -0.635 RESID 3 (G): CA 41.600 41.600 44.550 -2.950 RESID 3 (G): H 8.323 8.323 7.419 0.904 RESID 4 (S): HA 4.558 4.558 4.405 0.153 RESID 4 (S): CA 54.500 54.500 58.497 -3.997 RESID 4 (S): H 7.675 7.675 8.227 -0.552 RESID 5 (S): HA 4.558 4.558 4.140 0.418 RESID 5 (S): CA 55.200 55.200 57.890 -2.690 RESID 5 (S): H 8.171 8.171 7.529 0.642 RESID 6 (P): HA 4.369 4.369 4.196 0.173 RESID 6 (P): CA 60.600 60.600 64.238 -3.638 RESID 7 (Y): HA 4.533 4.533 4.529 0.004 RESID 7 (Y): CA 53.400 53.400 54.626 -1.226 RESID 7 (Y): H 7.656 7.656 7.004 0.652 RESID 8 (N): HA 5.049 5.049 5.160 -0.112 RESID 8 (N): CA 50.000 50.000 51.748 -1.748 RESID 8 (N): H 8.524 8.524 8.401 0.123 RESID 9 (D): HA 4.844 4.844 4.689 0.155 RESID 9 (D): CA 48.500 48.500 54.685 -6.185 RESID 9 (D): H 8.888 8.888 8.373 0.515 RESID 10 (I): HA 4.051 4.051 4.179 -0.128 RESID 10 (I): CA 60.300 60.300 61.727 -1.427 RESID 10 (I): H 8.230 8.230 7.910 0.320 RESID 11 (L): HA 4.522 4.522 4.507 0.015 RESID 11 (L): CA 51.800 51.800 55.120 -3.320 RESID 11 (L): H 7.283 7.283 7.943 -0.660 RESID 12 (G): CA 42.300 42.300 45.367 -3.067 RESID 12 (G): H 8.394 8.394 7.990 0.404 RESID 13 (Y): HA 4.833 4.833 4.584 0.249 RESID 13 (Y): CA 52.900 52.900 56.202 -3.302 RESID 13 (Y): H 6.984 6.984 7.845 -0.861 RESID 14 (P): HA 4.312 4.312 4.335 -0.023 RESID 14 (P): CA 62.000 62.000 63.638 -1.638 RESID 15 (A): HA 4.197 4.197 4.544 -0.347 RESID 15 (A): CA 49.800 49.800 50.075 -0.275 RESID 15 (A): H 8.566 8.566 8.841 -0.275 RESID 16 (L): HA 4.559 4.559 4.631 -0.072 RESID 16 (L): CA 52.400 52.400 53.876 -1.476 RESID 16 (L): H 8.202 8.202 8.425 -0.223 RESID 17 (I): HA 4.236 4.236 3.980 0.256 RESID 17 (I): CA 57.900 57.900 61.997 -4.097 RESID 17 (I): H 7.656 7.656 7.627 0.029 RESID 18 (V): HA 4.191 4.191 3.905 0.286 RESID 18 (V): CA 58.700 58.700 62.210 -3.510 RESID 18 (V): H 8.329 8.329 8.279 0.050 RESID 19 (I): HA 4.250 4.250 4.168 0.082 RESID 19 (I): CA 57.800 57.800 62.036 -4.237 RESID 19 (I): H 8.058 8.058 7.282 0.776 RESID 20 (Y): HA 4.770 4.770 4.678 0.092 RESID 20 (Y): CA 52.800 52.800 57.979 -5.179 RESID 20 (Y): H 8.154 8.154 7.172 0.982 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.950 ----- 0.904 RESID 4 (S): ----- 0.153 ----- -3.997 ----- -0.552 RESID 5 (S): ----- 0.418 ----- -2.690 ----- 0.642 RESID 6 (P): ----- 0.173 ----- -3.638 ----- ----- RESID 7 (Y): ----- 0.004 ----- -1.226 ----- 0.652 RESID 8 (N): ----- -0.112 ----- -1.748 ----- 0.123 RESID 9 (D): ----- 0.155 ----- -6.185 ----- 0.515 RESID 10 (I): ----- -0.128 ----- -1.427 ----- 0.320 RESID 11 (L): ----- 0.015 ----- -3.320 ----- -0.660 RESID 12 (G): ----- ----- ----- -3.067 ----- 0.404 RESID 13 (Y): ----- 0.249 ----- -3.302 ----- -0.861 RESID 14 (P): ----- -0.023 ----- -1.638 ----- ----- RESID 15 (A): ----- -0.347 ----- -0.275 ----- -0.275 RESID 16 (L): ----- -0.072 ----- -1.476 ----- -0.223 RESID 17 (I): ----- 0.256 ----- -4.097 ----- 0.029 RESID 18 (V): ----- 0.286 ----- -3.510 ----- 0.050 RESID 19 (I): ----- 0.082 ----- -4.237 ----- 0.776 RESID 20 (Y): ----- 0.092 ----- -5.179 ----- 0.982 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 21 Average Difference: -0.047 +/- 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: 3.261 ppm Count: 19 Average Difference: 2.913 +/- 1.506 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.583 ppm Count: 17 Average Difference: -0.129 +/- 0.586 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 3.950 -0.213 RESID 2 (L): CA 54.600 54.600 55.423 -0.823 RESID 2 (L): H 8.056 8.056 8.651 -0.595 RESID 3 (G): CA 41.600 41.600 45.391 -3.791 RESID 3 (G): H 8.323 8.323 7.749 0.574 RESID 4 (S): HA 4.558 4.558 4.698 -0.140 RESID 4 (S): CA 54.500 54.500 58.007 -3.507 RESID 4 (S): H 7.675 7.675 8.383 -0.708 RESID 5 (S): HA 4.558 4.558 4.612 -0.054 RESID 5 (S): CA 55.200 55.200 57.223 -2.023 RESID 5 (S): H 8.171 8.171 8.319 -0.148 RESID 6 (P): HA 4.369 4.369 4.133 0.236 RESID 6 (P): CA 60.600 60.600 64.499 -3.899 RESID 7 (Y): HA 4.533 4.533 4.535 -0.002 RESID 7 (Y): CA 53.400 53.400 56.982 -3.582 RESID 7 (Y): H 7.656 7.656 7.858 -0.202 RESID 8 (N): HA 5.049 5.049 5.055 -0.006 RESID 8 (N): CA 50.000 50.000 52.342 -2.342 RESID 8 (N): H 8.524 8.524 8.485 0.039 RESID 9 (D): HA 4.844 4.844 4.711 0.133 RESID 9 (D): CA 48.500 48.500 55.270 -6.770 RESID 9 (D): H 8.888 8.888 8.777 0.111 RESID 10 (I): HA 4.051 4.051 4.244 -0.193 RESID 10 (I): CA 60.300 60.300 61.698 -1.398 RESID 10 (I): H 8.230 8.230 7.940 0.290 RESID 11 (L): HA 4.522 4.522 4.527 -0.005 RESID 11 (L): CA 51.800 51.800 55.088 -3.288 RESID 11 (L): H 7.283 7.283 7.976 -0.693 RESID 12 (G): CA 42.300 42.300 45.371 -3.071 RESID 12 (G): H 8.394 8.394 7.987 0.407 RESID 13 (Y): HA 4.833 4.833 4.605 0.228 RESID 13 (Y): CA 52.900 52.900 56.533 -3.633 RESID 13 (Y): H 6.984 6.984 7.707 -0.723 RESID 14 (P): HA 4.312 4.312 4.487 -0.175 RESID 14 (P): CA 62.000 62.000 63.857 -1.857 RESID 15 (A): HA 4.197 4.197 4.641 -0.444 RESID 15 (A): CA 49.800 49.800 50.304 -0.505 RESID 15 (A): H 8.566 8.566 9.086 -0.520 RESID 16 (L): HA 4.559 4.559 4.761 -0.202 RESID 16 (L): CA 52.400 52.400 54.169 -1.769 RESID 16 (L): H 8.202 8.202 8.514 -0.312 RESID 17 (I): HA 4.236 4.236 4.243 -0.007 RESID 17 (I): CA 57.900 57.900 61.480 -3.580 RESID 17 (I): H 7.656 7.656 7.952 -0.296 RESID 18 (V): HA 4.191 4.191 3.829 0.362 RESID 18 (V): CA 58.700 58.700 62.322 -3.622 RESID 18 (V): H 8.329 8.329 7.304 1.025 RESID 19 (I): HA 4.250 4.250 3.993 0.257 RESID 19 (I): CA 57.800 57.800 61.339 -3.539 RESID 19 (I): H 8.058 8.058 7.498 0.560 RESID 20 (Y): HA 4.770 4.770 4.931 -0.161 RESID 20 (Y): CA 52.800 52.800 54.396 -1.596 RESID 20 (Y): H 8.154 8.154 6.734 1.420 N HA C CA CB H RESID 3 (G): ----- ----- ----- -3.791 ----- 0.574 RESID 4 (S): ----- -0.140 ----- -3.507 ----- -0.708 RESID 5 (S): ----- -0.054 ----- -2.023 ----- -0.148 RESID 6 (P): ----- 0.236 ----- -3.899 ----- ----- RESID 7 (Y): ----- -0.002 ----- -3.582 ----- -0.202 RESID 8 (N): ----- -0.006 ----- -2.342 ----- 0.039 RESID 9 (D): ----- 0.133 ----- -6.770 ----- 0.111 RESID 10 (I): ----- -0.193 ----- -1.398 ----- 0.290 RESID 11 (L): ----- -0.005 ----- -3.288 ----- -0.693 RESID 12 (G): ----- ----- ----- -3.071 ----- 0.407 RESID 13 (Y): ----- 0.228 ----- -3.633 ----- -0.723 RESID 14 (P): ----- -0.175 ----- -1.857 ----- ----- RESID 15 (A): ----- -0.444 ----- -0.505 ----- -0.520 RESID 16 (L): ----- -0.202 ----- -1.769 ----- -0.312 RESID 17 (I): ----- -0.007 ----- -3.580 ----- -0.296 RESID 18 (V): ----- 0.362 ----- -3.622 ----- 1.025 RESID 19 (I): ----- 0.257 ----- -3.539 ----- 0.560 RESID 20 (Y): ----- -0.161 ----- -1.596 ----- 1.420 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 21 Average Difference: 0.042 +/- 0.329 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: 3.196 ppm Count: 19 Average Difference: 2.873 +/- 1.437 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 17 Average Difference: -0.013 +/- 0.630 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 3.946 -0.209 RESID 2 (L): CA 54.600 54.600 55.428 -0.828 RESID 2 (L): H 8.056 8.056 8.673 -0.617 RESID 3 (G): CA 41.600 41.600 45.362 -3.763 RESID 3 (G): H 8.323 8.323 7.717 0.606 RESID 4 (S): HA 4.558 4.558 4.611 -0.053 RESID 4 (S): CA 54.500 54.500 57.711 -3.211 RESID 4 (S): H 7.675 7.675 8.459 -0.784 RESID 5 (S): HA 4.558 4.558 4.641 -0.083 RESID 5 (S): CA 55.200 55.200 57.382 -2.182 RESID 5 (S): H 8.171 8.171 8.215 -0.044 RESID 6 (P): HA 4.369 4.369 4.130 0.239 RESID 6 (P): CA 60.600 60.600 64.438 -3.838 RESID 7 (Y): HA 4.533 4.533 4.541 -0.008 RESID 7 (Y): CA 53.400 53.400 56.951 -3.551 RESID 7 (Y): H 7.656 7.656 7.794 -0.138 RESID 8 (N): HA 5.049 5.049 5.029 0.020 RESID 8 (N): CA 50.000 50.000 52.522 -2.522 RESID 8 (N): H 8.524 8.524 8.495 0.029 RESID 9 (D): HA 4.844 4.844 4.652 0.192 RESID 9 (D): CA 48.500 48.500 56.257 -7.756 RESID 9 (D): H 8.888 8.888 8.570 0.318 RESID 10 (I): HA 4.051 4.051 4.203 -0.152 RESID 10 (I): CA 60.300 60.300 61.675 -1.375 RESID 10 (I): H 8.230 8.230 7.958 0.272 RESID 11 (L): HA 4.522 4.522 4.236 0.286 RESID 11 (L): CA 51.800 51.800 56.225 -4.426 RESID 11 (L): H 7.283 7.283 7.821 -0.538 RESID 12 (G): CA 42.300 42.300 44.742 -2.442 RESID 12 (G): H 8.394 8.394 7.697 0.697 RESID 13 (Y): HA 4.833 4.833 4.560 0.273 RESID 13 (Y): CA 52.900 52.900 56.652 -3.752 RESID 13 (Y): H 6.984 6.984 8.057 -1.073 RESID 14 (P): HA 4.312 4.312 4.495 -0.183 RESID 14 (P): CA 62.000 62.000 63.764 -1.764 RESID 15 (A): HA 4.197 4.197 4.602 -0.405 RESID 15 (A): CA 49.800 49.800 50.470 -0.670 RESID 15 (A): H 8.566 8.566 9.140 -0.574 RESID 16 (L): HA 4.559 4.559 4.857 -0.298 RESID 16 (L): CA 52.400 52.400 52.897 -0.497 RESID 16 (L): H 8.202 8.202 8.423 -0.221 RESID 17 (I): HA 4.236 4.236 4.349 -0.113 RESID 17 (I): CA 57.900 57.900 60.971 -3.071 RESID 17 (I): H 7.656 7.656 7.742 -0.086 RESID 18 (V): HA 4.191 4.191 4.447 -0.256 RESID 18 (V): CA 58.700 58.700 61.387 -2.687 RESID 18 (V): H 8.329 8.329 8.174 0.155 RESID 19 (I): HA 4.250 4.250 4.173 0.077 RESID 19 (I): CA 57.800 57.800 62.004 -4.204 RESID 19 (I): H 8.058 8.058 8.594 -0.536 RESID 20 (Y): HA 4.770 4.770 5.159 -0.389 RESID 20 (Y): CA 52.800 52.800 53.436 -0.636 RESID 20 (Y): H 8.154 8.154 7.892 0.262 N HA C CA CB H RESID 3 (G): ----- ----- ----- -3.763 ----- 0.606 RESID 4 (S): ----- -0.053 ----- -3.211 ----- -0.784 RESID 5 (S): ----- -0.083 ----- -2.182 ----- -0.044 RESID 6 (P): ----- 0.239 ----- -3.838 ----- ----- RESID 7 (Y): ----- -0.008 ----- -3.551 ----- -0.138 RESID 8 (N): ----- 0.020 ----- -2.522 ----- 0.029 RESID 9 (D): ----- 0.192 ----- -7.756 ----- 0.318 RESID 10 (I): ----- -0.152 ----- -1.375 ----- 0.272 RESID 11 (L): ----- 0.286 ----- -4.426 ----- -0.538 RESID 12 (G): ----- ----- ----- -2.442 ----- 0.697 RESID 13 (Y): ----- 0.273 ----- -3.752 ----- -1.073 RESID 14 (P): ----- -0.183 ----- -1.764 ----- ----- RESID 15 (A): ----- -0.405 ----- -0.670 ----- -0.574 RESID 16 (L): ----- -0.298 ----- -0.497 ----- -0.221 RESID 17 (I): ----- -0.113 ----- -3.071 ----- -0.086 RESID 18 (V): ----- -0.256 ----- -2.687 ----- 0.155 RESID 19 (I): ----- 0.077 ----- -4.204 ----- -0.536 RESID 20 (Y): ----- -0.389 ----- -0.636 ----- 0.262 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 21 Average Difference: 0.089 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.275 ppm Count: 19 Average Difference: 2.799 +/- 1.748 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.500 ppm Count: 17 Average Difference: 0.134 +/- 0.497 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.003 -0.266 RESID 2 (L): CA 54.600 54.600 55.976 -1.376 RESID 2 (L): H 8.056 8.056 8.541 -0.485 RESID 3 (G): CA 41.600 41.600 44.339 -2.739 RESID 3 (G): H 8.323 8.323 7.456 0.867 RESID 4 (S): HA 4.558 4.558 4.510 0.048 RESID 4 (S): CA 54.500 54.500 58.454 -3.954 RESID 4 (S): H 7.675 7.675 8.428 -0.753 RESID 5 (S): HA 4.558 4.558 4.358 0.200 RESID 5 (S): CA 55.200 55.200 58.203 -3.003 RESID 5 (S): H 8.171 8.171 7.809 0.362 RESID 6 (P): HA 4.369 4.369 4.257 0.112 RESID 6 (P): CA 60.600 60.600 63.671 -3.071 RESID 7 (Y): HA 4.533 4.533 4.472 0.061 RESID 7 (Y): CA 53.400 53.400 57.593 -4.193 RESID 7 (Y): H 7.656 7.656 7.596 0.060 RESID 8 (N): HA 5.049 5.049 5.135 -0.086 RESID 8 (N): CA 50.000 50.000 51.845 -1.845 RESID 8 (N): H 8.524 8.524 8.416 0.108 RESID 9 (D): HA 4.844 4.844 4.657 0.187 RESID 9 (D): CA 48.500 48.500 55.093 -6.593 RESID 9 (D): H 8.888 8.888 8.385 0.503 RESID 10 (I): HA 4.051 4.051 4.240 -0.189 RESID 10 (I): CA 60.300 60.300 61.765 -1.465 RESID 10 (I): H 8.230 8.230 7.964 0.266 RESID 11 (L): HA 4.522 4.522 4.546 -0.024 RESID 11 (L): CA 51.800 51.800 55.046 -3.246 RESID 11 (L): H 7.283 7.283 7.935 -0.652 RESID 12 (G): CA 42.300 42.300 45.539 -3.239 RESID 12 (G): H 8.394 8.394 7.989 0.405 RESID 13 (Y): HA 4.833 4.833 4.612 0.221 RESID 13 (Y): CA 52.900 52.900 56.013 -3.113 RESID 13 (Y): H 6.984 6.984 7.770 -0.786 RESID 14 (P): HA 4.312 4.312 4.221 0.091 RESID 14 (P): CA 62.000 62.000 63.936 -1.936 RESID 15 (A): HA 4.197 4.197 4.540 -0.343 RESID 15 (A): CA 49.800 49.800 50.650 -0.850 RESID 15 (A): H 8.566 8.566 8.989 -0.423 RESID 16 (L): HA 4.559 4.559 4.572 -0.013 RESID 16 (L): CA 52.400 52.400 53.896 -1.496 RESID 16 (L): H 8.202 8.202 8.437 -0.235 RESID 17 (I): HA 4.236 4.236 3.873 0.363 RESID 17 (I): CA 57.900 57.900 61.689 -3.789 RESID 17 (I): H 7.656 7.656 7.454 0.202 RESID 18 (V): HA 4.191 4.191 4.061 0.130 RESID 18 (V): CA 58.700 58.700 63.108 -4.408 RESID 18 (V): H 8.329 8.329 7.710 0.619 RESID 19 (I): HA 4.250 4.250 4.096 0.154 RESID 19 (I): CA 57.800 57.800 61.732 -3.932 RESID 19 (I): H 8.058 8.058 7.984 0.074 RESID 20 (Y): HA 4.770 4.770 5.119 -0.349 RESID 20 (Y): CA 52.800 52.800 53.765 -0.965 RESID 20 (Y): H 8.154 8.154 7.370 0.784 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.739 ----- 0.867 RESID 4 (S): ----- 0.048 ----- -3.954 ----- -0.753 RESID 5 (S): ----- 0.200 ----- -3.003 ----- 0.362 RESID 6 (P): ----- 0.112 ----- -3.071 ----- ----- RESID 7 (Y): ----- 0.061 ----- -4.193 ----- 0.060 RESID 8 (N): ----- -0.086 ----- -1.845 ----- 0.108 RESID 9 (D): ----- 0.187 ----- -6.593 ----- 0.503 RESID 10 (I): ----- -0.189 ----- -1.465 ----- 0.266 RESID 11 (L): ----- -0.024 ----- -3.246 ----- -0.652 RESID 12 (G): ----- ----- ----- -3.239 ----- 0.405 RESID 13 (Y): ----- 0.221 ----- -3.113 ----- -0.786 RESID 14 (P): ----- 0.091 ----- -1.936 ----- ----- RESID 15 (A): ----- -0.343 ----- -0.850 ----- -0.423 RESID 16 (L): ----- -0.013 ----- -1.496 ----- -0.235 RESID 17 (I): ----- 0.363 ----- -3.789 ----- 0.202 RESID 18 (V): ----- 0.130 ----- -4.408 ----- 0.619 RESID 19 (I): ----- 0.154 ----- -3.932 ----- 0.074 RESID 20 (Y): ----- -0.349 ----- -0.965 ----- 0.784 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.293 ppm Count: 21 Average Difference: -0.022 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.226 ppm Count: 19 Average Difference: 2.906 +/- 1.438 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 17 Average Difference: -0.054 +/- 0.528 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.007 -0.270 RESID 2 (L): CA 54.600 54.600 55.695 -1.095 RESID 2 (L): H 8.056 8.056 8.647 -0.591 RESID 3 (G): CA 41.600 41.600 45.504 -3.904 RESID 3 (G): H 8.323 8.323 7.846 0.477 RESID 4 (S): HA 4.558 4.558 4.666 -0.108 RESID 4 (S): CA 54.500 54.500 57.794 -3.294 RESID 4 (S): H 7.675 7.675 8.347 -0.672 RESID 5 (S): HA 4.558 4.558 4.540 0.018 RESID 5 (S): CA 55.200 55.200 56.930 -1.730 RESID 5 (S): H 8.171 8.171 8.370 -0.200 RESID 6 (P): HA 4.369 4.369 4.126 0.243 RESID 6 (P): CA 60.600 60.600 64.324 -3.724 RESID 7 (Y): HA 4.533 4.533 4.565 -0.032 RESID 7 (Y): CA 53.400 53.400 56.777 -3.377 RESID 7 (Y): H 7.656 7.656 7.859 -0.203 RESID 8 (N): HA 5.049 5.049 5.201 -0.152 RESID 8 (N): CA 50.000 50.000 52.366 -2.366 RESID 8 (N): H 8.524 8.524 8.518 0.006 RESID 9 (D): HA 4.844 4.844 4.653 0.191 RESID 9 (D): CA 48.500 48.500 56.096 -7.596 RESID 9 (D): H 8.888 8.888 8.581 0.307 RESID 10 (I): HA 4.051 4.051 4.262 -0.211 RESID 10 (I): CA 60.300 60.300 61.475 -1.175 RESID 10 (I): H 8.230 8.230 8.153 0.077 RESID 11 (L): HA 4.522 4.522 4.202 0.320 RESID 11 (L): CA 51.800 51.800 55.955 -4.155 RESID 11 (L): H 7.283 7.283 7.831 -0.548 RESID 12 (G): CA 42.300 42.300 44.749 -2.449 RESID 12 (G): H 8.394 8.394 7.706 0.688 RESID 13 (Y): HA 4.833 4.833 4.548 0.285 RESID 13 (Y): CA 52.900 52.900 56.211 -3.311 RESID 13 (Y): H 6.984 6.984 8.056 -1.072 RESID 14 (P): HA 4.312 4.312 4.340 -0.028 RESID 14 (P): CA 62.000 62.000 63.745 -1.745 RESID 15 (A): HA 4.197 4.197 4.495 -0.298 RESID 15 (A): CA 49.800 49.800 51.083 -1.282 RESID 15 (A): H 8.566 8.566 8.989 -0.423 RESID 16 (L): HA 4.559 4.559 4.627 -0.068 RESID 16 (L): CA 52.400 52.400 53.908 -1.508 RESID 16 (L): H 8.202 8.202 8.615 -0.413 RESID 17 (I): HA 4.236 4.236 3.965 0.271 RESID 17 (I): CA 57.900 57.900 61.860 -3.960 RESID 17 (I): H 7.656 7.656 7.531 0.125 RESID 18 (V): HA 4.191 4.191 4.038 0.153 RESID 18 (V): CA 58.700 58.700 63.008 -4.309 RESID 18 (V): H 8.329 8.329 7.801 0.528 RESID 19 (I): HA 4.250 4.250 3.937 0.313 RESID 19 (I): CA 57.800 57.800 62.947 -5.147 RESID 19 (I): H 8.058 8.058 7.775 0.283 RESID 20 (Y): HA 4.770 4.770 5.119 -0.349 RESID 20 (Y): CA 52.800 52.800 53.981 -1.181 RESID 20 (Y): H 8.154 8.154 6.867 1.287 N HA C CA CB H RESID 3 (G): ----- ----- ----- -3.904 ----- 0.477 RESID 4 (S): ----- -0.108 ----- -3.294 ----- -0.672 RESID 5 (S): ----- 0.018 ----- -1.730 ----- -0.200 RESID 6 (P): ----- 0.243 ----- -3.724 ----- ----- RESID 7 (Y): ----- -0.032 ----- -3.377 ----- -0.203 RESID 8 (N): ----- -0.152 ----- -2.366 ----- 0.006 RESID 9 (D): ----- 0.191 ----- -7.596 ----- 0.307 RESID 10 (I): ----- -0.211 ----- -1.175 ----- 0.077 RESID 11 (L): ----- 0.320 ----- -4.155 ----- -0.548 RESID 12 (G): ----- ----- ----- -2.449 ----- 0.688 RESID 13 (Y): ----- 0.285 ----- -3.311 ----- -1.072 RESID 14 (P): ----- -0.028 ----- -1.745 ----- ----- RESID 15 (A): ----- -0.298 ----- -1.282 ----- -0.423 RESID 16 (L): ----- -0.068 ----- -1.508 ----- -0.413 RESID 17 (I): ----- 0.271 ----- -3.960 ----- 0.125 RESID 18 (V): ----- 0.153 ----- -4.309 ----- 0.528 RESID 19 (I): ----- 0.313 ----- -5.147 ----- 0.283 RESID 20 (Y): ----- -0.349 ----- -1.181 ----- 1.287 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.322 ppm Count: 21 Average Difference: 0.028 +/- 0.329 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: 3.430 ppm Count: 19 Average Difference: 3.016 +/- 1.678 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.569 ppm Count: 17 Average Difference: 0.020 +/- 0.587 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.077 -0.340 RESID 2 (L): CA 54.600 54.600 56.219 -1.619 RESID 2 (L): H 8.056 8.056 8.888 -0.832 RESID 3 (G): CA 41.600 41.600 43.989 -2.389 RESID 3 (G): H 8.323 8.323 7.907 0.416 RESID 4 (S): HA 4.558 4.558 4.444 0.114 RESID 4 (S): CA 54.500 54.500 59.192 -4.692 RESID 4 (S): H 7.675 7.675 8.663 -0.988 RESID 5 (S): HA 4.558 4.558 4.454 0.104 RESID 5 (S): CA 55.200 55.200 57.975 -2.775 RESID 5 (S): H 8.171 8.171 7.677 0.494 RESID 6 (P): HA 4.369 4.369 4.409 -0.040 RESID 6 (P): CA 60.600 60.600 63.804 -3.204 RESID 7 (Y): HA 4.533 4.533 4.596 -0.063 RESID 7 (Y): CA 53.400 53.400 57.399 -3.999 RESID 7 (Y): H 7.656 7.656 7.621 0.035 RESID 8 (N): HA 5.049 5.049 5.199 -0.150 RESID 8 (N): CA 50.000 50.000 52.061 -2.061 RESID 8 (N): H 8.524 8.524 8.476 0.048 RESID 9 (D): HA 4.844 4.844 4.682 0.162 RESID 9 (D): CA 48.500 48.500 55.542 -7.042 RESID 9 (D): H 8.888 8.888 8.787 0.101 RESID 10 (I): HA 4.051 4.051 4.383 -0.332 RESID 10 (I): CA 60.300 60.300 61.726 -1.426 RESID 10 (I): H 8.230 8.230 7.751 0.479 RESID 11 (L): HA 4.522 4.522 4.634 -0.112 RESID 11 (L): CA 51.800 51.800 54.794 -2.994 RESID 11 (L): H 7.283 7.283 7.931 -0.648 RESID 12 (G): CA 42.300 42.300 45.352 -3.052 RESID 12 (G): H 8.394 8.394 7.921 0.473 RESID 13 (Y): HA 4.833 4.833 4.649 0.184 RESID 13 (Y): CA 52.900 52.900 56.521 -3.621 RESID 13 (Y): H 6.984 6.984 7.723 -0.739 RESID 14 (P): HA 4.312 4.312 4.353 -0.041 RESID 14 (P): CA 62.000 62.000 63.954 -1.954 RESID 15 (A): HA 4.197 4.197 4.760 -0.563 RESID 15 (A): CA 49.800 49.800 50.072 -0.272 RESID 15 (A): H 8.566 8.566 8.932 -0.366 RESID 16 (L): HA 4.559 4.559 4.707 -0.148 RESID 16 (L): CA 52.400 52.400 54.417 -2.017 RESID 16 (L): H 8.202 8.202 8.257 -0.055 RESID 17 (I): HA 4.236 4.236 4.176 0.060 RESID 17 (I): CA 57.900 57.900 61.186 -3.286 RESID 17 (I): H 7.656 7.656 7.409 0.247 RESID 18 (V): HA 4.191 4.191 4.129 0.062 RESID 18 (V): CA 58.700 58.700 62.279 -3.579 RESID 18 (V): H 8.329 8.329 7.256 1.073 RESID 19 (I): HA 4.250 4.250 4.012 0.238 RESID 19 (I): CA 57.800 57.800 61.554 -3.754 RESID 19 (I): H 8.058 8.058 8.044 0.014 RESID 20 (Y): HA 4.770 4.770 4.501 0.269 RESID 20 (Y): CA 52.800 52.800 55.680 -2.880 RESID 20 (Y): H 8.154 8.154 7.742 0.412 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.389 ----- 0.416 RESID 4 (S): ----- 0.114 ----- -4.692 ----- -0.988 RESID 5 (S): ----- 0.104 ----- -2.775 ----- 0.494 RESID 6 (P): ----- -0.040 ----- -3.204 ----- ----- RESID 7 (Y): ----- -0.063 ----- -3.999 ----- 0.035 RESID 8 (N): ----- -0.150 ----- -2.061 ----- 0.048 RESID 9 (D): ----- 0.162 ----- -7.042 ----- 0.101 RESID 10 (I): ----- -0.332 ----- -1.426 ----- 0.479 RESID 11 (L): ----- -0.112 ----- -2.994 ----- -0.648 RESID 12 (G): ----- ----- ----- -3.052 ----- 0.473 RESID 13 (Y): ----- 0.184 ----- -3.621 ----- -0.739 RESID 14 (P): ----- -0.041 ----- -1.954 ----- ----- RESID 15 (A): ----- -0.563 ----- -0.272 ----- -0.366 RESID 16 (L): ----- -0.148 ----- -2.017 ----- -0.055 RESID 17 (I): ----- 0.060 ----- -3.286 ----- 0.247 RESID 18 (V): ----- 0.062 ----- -3.579 ----- 1.073 RESID 19 (I): ----- 0.238 ----- -3.754 ----- 0.014 RESID 20 (Y): ----- 0.269 ----- -2.880 ----- 0.412 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 21 Average Difference: 0.015 +/- 0.304 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: 3.289 ppm Count: 19 Average Difference: 2.980 +/- 1.430 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.544 ppm Count: 17 Average Difference: -0.010 +/- 0.561 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.117 -0.380 RESID 2 (L): CA 54.600 54.600 56.019 -1.419 RESID 2 (L): H 8.056 8.056 8.751 -0.695 RESID 3 (G): CA 41.600 41.600 45.367 -3.767 RESID 3 (G): H 8.323 8.323 7.507 0.816 RESID 4 (S): HA 4.558 4.558 4.660 -0.102 RESID 4 (S): CA 54.500 54.500 57.761 -3.261 RESID 4 (S): H 7.675 7.675 8.375 -0.700 RESID 5 (S): HA 4.558 4.558 4.621 -0.063 RESID 5 (S): CA 55.200 55.200 57.050 -1.850 RESID 5 (S): H 8.171 8.171 8.299 -0.128 RESID 6 (P): HA 4.369 4.369 4.151 0.218 RESID 6 (P): CA 60.600 60.600 64.358 -3.758 RESID 7 (Y): HA 4.533 4.533 4.540 -0.007 RESID 7 (Y): CA 53.400 53.400 57.302 -3.902 RESID 7 (Y): H 7.656 7.656 7.671 -0.015 RESID 8 (N): HA 5.049 5.049 5.354 -0.305 RESID 8 (N): CA 50.000 50.000 52.345 -2.345 RESID 8 (N): H 8.524 8.524 8.475 0.049 RESID 9 (D): HA 4.844 4.844 4.702 0.142 RESID 9 (D): CA 48.500 48.500 55.225 -6.725 RESID 9 (D): H 8.888 8.888 8.469 0.419 RESID 10 (I): HA 4.051 4.051 4.171 -0.120 RESID 10 (I): CA 60.300 60.300 61.761 -1.461 RESID 10 (I): H 8.230 8.230 7.895 0.335 RESID 11 (L): HA 4.522 4.522 4.481 0.041 RESID 11 (L): CA 51.800 51.800 54.993 -3.193 RESID 11 (L): H 7.283 7.283 7.899 -0.616 RESID 12 (G): CA 42.300 42.300 45.415 -3.115 RESID 12 (G): H 8.394 8.394 7.933 0.461 RESID 13 (Y): HA 4.833 4.833 4.617 0.216 RESID 13 (Y): CA 52.900 52.900 55.745 -2.845 RESID 13 (Y): H 6.984 6.984 7.719 -0.735 RESID 14 (P): HA 4.312 4.312 4.370 -0.058 RESID 14 (P): CA 62.000 62.000 63.683 -1.683 RESID 15 (A): HA 4.197 4.197 4.603 -0.406 RESID 15 (A): CA 49.800 49.800 50.401 -0.601 RESID 15 (A): H 8.566 8.566 8.948 -0.383 RESID 16 (L): HA 4.559 4.559 4.735 -0.176 RESID 16 (L): CA 52.400 52.400 54.070 -1.670 RESID 16 (L): H 8.202 8.202 8.642 -0.440 RESID 17 (I): HA 4.236 4.236 4.252 -0.016 RESID 17 (I): CA 57.900 57.900 60.834 -2.934 RESID 17 (I): H 7.656 7.656 7.990 -0.334 RESID 18 (V): HA 4.191 4.191 3.998 0.193 RESID 18 (V): CA 58.700 58.700 61.286 -2.586 RESID 18 (V): H 8.329 8.329 7.331 0.998 RESID 19 (I): HA 4.250 4.250 4.043 0.207 RESID 19 (I): CA 57.800 57.800 61.707 -3.907 RESID 19 (I): H 8.058 8.058 7.553 0.505 RESID 20 (Y): HA 4.770 4.770 4.717 0.053 RESID 20 (Y): CA 52.800 52.800 54.273 -1.473 RESID 20 (Y): H 8.154 8.154 6.706 1.448 N HA C CA CB H RESID 3 (G): ----- ----- ----- -3.767 ----- 0.816 RESID 4 (S): ----- -0.102 ----- -3.261 ----- -0.700 RESID 5 (S): ----- -0.063 ----- -1.850 ----- -0.128 RESID 6 (P): ----- 0.218 ----- -3.758 ----- ----- RESID 7 (Y): ----- -0.007 ----- -3.902 ----- -0.015 RESID 8 (N): ----- -0.305 ----- -2.345 ----- 0.049 RESID 9 (D): ----- 0.142 ----- -6.725 ----- 0.419 RESID 10 (I): ----- -0.120 ----- -1.461 ----- 0.335 RESID 11 (L): ----- 0.041 ----- -3.193 ----- -0.616 RESID 12 (G): ----- ----- ----- -3.115 ----- 0.461 RESID 13 (Y): ----- 0.216 ----- -2.845 ----- -0.735 RESID 14 (P): ----- -0.058 ----- -1.683 ----- ----- RESID 15 (A): ----- -0.406 ----- -0.601 ----- -0.383 RESID 16 (L): ----- -0.176 ----- -1.670 ----- -0.440 RESID 17 (I): ----- -0.016 ----- -2.934 ----- -0.334 RESID 18 (V): ----- 0.193 ----- -2.586 ----- 0.998 RESID 19 (I): ----- 0.207 ----- -3.907 ----- 0.505 RESID 20 (Y): ----- 0.053 ----- -1.473 ----- 1.448 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 21 Average Difference: 0.047 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.071 ppm Count: 19 Average Difference: 2.763 +/- 1.377 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.636 ppm Count: 17 Average Difference: -0.058 +/- 0.653 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 3.989 -0.252 RESID 2 (L): CA 54.600 54.600 55.795 -1.195 RESID 2 (L): H 8.056 8.056 8.588 -0.532 RESID 3 (G): CA 41.600 41.600 44.313 -2.713 RESID 3 (G): H 8.323 8.323 7.476 0.847 RESID 4 (S): HA 4.558 4.558 4.602 -0.044 RESID 4 (S): CA 54.500 54.500 58.294 -3.794 RESID 4 (S): H 7.675 7.675 8.402 -0.727 RESID 5 (S): HA 4.558 4.558 4.599 -0.041 RESID 5 (S): CA 55.200 55.200 57.218 -2.018 RESID 5 (S): H 8.171 8.171 8.159 0.012 RESID 6 (P): HA 4.369 4.369 4.288 0.081 RESID 6 (P): CA 60.600 60.600 63.580 -2.980 RESID 7 (Y): HA 4.533 4.533 4.519 0.014 RESID 7 (Y): CA 53.400 53.400 57.807 -4.407 RESID 7 (Y): H 7.656 7.656 7.868 -0.212 RESID 8 (N): HA 5.049 5.049 5.135 -0.086 RESID 8 (N): CA 50.000 50.000 52.221 -2.221 RESID 8 (N): H 8.524 8.524 8.546 -0.022 RESID 9 (D): HA 4.844 4.844 4.698 0.146 RESID 9 (D): CA 48.500 48.500 55.211 -6.711 RESID 9 (D): H 8.888 8.888 8.482 0.406 RESID 10 (I): HA 4.051 4.051 4.238 -0.187 RESID 10 (I): CA 60.300 60.300 61.753 -1.453 RESID 10 (I): H 8.230 8.230 7.946 0.284 RESID 11 (L): HA 4.522 4.522 4.557 -0.035 RESID 11 (L): CA 51.800 51.800 54.998 -3.198 RESID 11 (L): H 7.283 7.283 7.939 -0.656 RESID 12 (G): CA 42.300 42.300 45.525 -3.225 RESID 12 (G): H 8.394 8.394 7.862 0.532 RESID 13 (Y): HA 4.833 4.833 4.490 0.343 RESID 13 (Y): CA 52.900 52.900 56.463 -3.563 RESID 13 (Y): H 6.984 6.984 7.897 -0.913 RESID 14 (P): HA 4.312 4.312 4.453 -0.141 RESID 14 (P): CA 62.000 62.000 63.793 -1.793 RESID 15 (A): HA 4.197 4.197 4.650 -0.453 RESID 15 (A): CA 49.800 49.800 50.211 -0.411 RESID 15 (A): H 8.566 8.566 9.083 -0.517 RESID 16 (L): HA 4.559 4.559 4.626 -0.067 RESID 16 (L): CA 52.400 52.400 53.885 -1.485 RESID 16 (L): H 8.202 8.202 8.520 -0.318 RESID 17 (I): HA 4.236 4.236 4.130 0.106 RESID 17 (I): CA 57.900 57.900 61.814 -3.914 RESID 17 (I): H 7.656 7.656 7.761 -0.105 RESID 18 (V): HA 4.191 4.191 4.509 -0.318 RESID 18 (V): CA 58.700 58.700 60.326 -1.626 RESID 18 (V): H 8.329 8.329 7.984 0.345 RESID 19 (I): HA 4.250 4.250 4.131 0.119 RESID 19 (I): CA 57.800 57.800 63.235 -5.435 RESID 19 (I): H 8.058 8.058 8.702 -0.644 RESID 20 (Y): HA 4.770 4.770 5.234 -0.464 RESID 20 (Y): CA 52.800 52.800 53.492 -0.692 RESID 20 (Y): H 8.154 8.154 8.062 0.092 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.713 ----- 0.847 RESID 4 (S): ----- -0.044 ----- -3.794 ----- -0.727 RESID 5 (S): ----- -0.041 ----- -2.018 ----- 0.012 RESID 6 (P): ----- 0.081 ----- -2.980 ----- ----- RESID 7 (Y): ----- 0.014 ----- -4.407 ----- -0.212 RESID 8 (N): ----- -0.086 ----- -2.221 ----- -0.022 RESID 9 (D): ----- 0.146 ----- -6.711 ----- 0.406 RESID 10 (I): ----- -0.187 ----- -1.453 ----- 0.284 RESID 11 (L): ----- -0.035 ----- -3.198 ----- -0.656 RESID 12 (G): ----- ----- ----- -3.225 ----- 0.532 RESID 13 (Y): ----- 0.343 ----- -3.563 ----- -0.913 RESID 14 (P): ----- -0.141 ----- -1.793 ----- ----- RESID 15 (A): ----- -0.453 ----- -0.411 ----- -0.517 RESID 16 (L): ----- -0.067 ----- -1.485 ----- -0.318 RESID 17 (I): ----- 0.106 ----- -3.914 ----- -0.105 RESID 18 (V): ----- -0.318 ----- -1.626 ----- 0.345 RESID 19 (I): ----- 0.119 ----- -5.435 ----- -0.644 RESID 20 (Y): ----- -0.464 ----- -0.692 ----- 0.092 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 21 Average Difference: 0.053 +/- 0.305 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: 3.200 ppm Count: 19 Average Difference: 2.781 +/- 1.626 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 17 Average Difference: 0.125 +/- 0.501 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.085 -0.348 RESID 2 (L): CA 54.600 54.600 56.144 -1.544 RESID 2 (L): H 8.056 8.056 8.601 -0.545 RESID 3 (G): CA 41.600 41.600 44.390 -2.790 RESID 3 (G): H 8.323 8.323 7.519 0.804 RESID 4 (S): HA 4.558 4.558 4.567 -0.009 RESID 4 (S): CA 54.500 54.500 58.209 -3.709 RESID 4 (S): H 7.675 7.675 8.418 -0.743 RESID 5 (S): HA 4.558 4.558 4.752 -0.194 RESID 5 (S): CA 55.200 55.200 56.455 -1.254 RESID 5 (S): H 8.171 8.171 8.091 0.080 RESID 6 (P): HA 4.369 4.369 4.365 0.004 RESID 6 (P): CA 60.600 60.600 63.634 -3.034 RESID 7 (Y): HA 4.533 4.533 4.639 -0.106 RESID 7 (Y): CA 53.400 53.400 57.312 -3.912 RESID 7 (Y): H 7.656 7.656 7.600 0.056 RESID 8 (N): HA 5.049 5.049 5.412 -0.363 RESID 8 (N): CA 50.000 50.000 52.327 -2.327 RESID 8 (N): H 8.524 8.524 8.578 -0.054 RESID 9 (D): HA 4.844 4.844 4.802 0.042 RESID 9 (D): CA 48.500 48.500 55.947 -7.447 RESID 9 (D): H 8.888 8.888 8.553 0.335 RESID 10 (I): HA 4.051 4.051 4.363 -0.312 RESID 10 (I): CA 60.300 60.300 62.086 -1.786 RESID 10 (I): H 8.230 8.230 7.598 0.632 RESID 11 (L): HA 4.522 4.522 4.558 -0.036 RESID 11 (L): CA 51.800 51.800 55.156 -3.356 RESID 11 (L): H 7.283 7.283 8.119 -0.836 RESID 12 (G): CA 42.300 42.300 45.460 -3.160 RESID 12 (G): H 8.394 8.394 7.790 0.604 RESID 13 (Y): HA 4.833 4.833 4.553 0.280 RESID 13 (Y): CA 52.900 52.900 56.243 -3.343 RESID 13 (Y): H 6.984 6.984 7.964 -0.980 RESID 14 (P): HA 4.312 4.312 4.504 -0.192 RESID 14 (P): CA 62.000 62.000 63.281 -1.281 RESID 15 (A): HA 4.197 4.197 4.695 -0.498 RESID 15 (A): CA 49.800 49.800 50.170 -0.370 RESID 15 (A): H 8.566 8.566 9.096 -0.530 RESID 16 (L): HA 4.559 4.559 4.696 -0.137 RESID 16 (L): CA 52.400 52.400 55.298 -2.898 RESID 16 (L): H 8.202 8.202 8.661 -0.459 RESID 17 (I): HA 4.236 4.236 4.203 0.033 RESID 17 (I): CA 57.900 57.900 60.976 -3.076 RESID 17 (I): H 7.656 7.656 7.859 -0.203 RESID 18 (V): HA 4.191 4.191 3.933 0.258 RESID 18 (V): CA 58.700 58.700 63.687 -4.987 RESID 18 (V): H 8.329 8.329 7.445 0.884 RESID 19 (I): HA 4.250 4.250 4.105 0.145 RESID 19 (I): CA 57.800 57.800 61.635 -3.835 RESID 19 (I): H 8.058 8.058 7.977 0.081 RESID 20 (Y): HA 4.770 4.770 4.303 0.467 RESID 20 (Y): CA 52.800 52.800 56.872 -4.072 RESID 20 (Y): H 8.154 8.154 7.990 0.164 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.790 ----- 0.804 RESID 4 (S): ----- -0.009 ----- -3.709 ----- -0.743 RESID 5 (S): ----- -0.194 ----- -1.254 ----- 0.080 RESID 6 (P): ----- 0.004 ----- -3.034 ----- ----- RESID 7 (Y): ----- -0.106 ----- -3.912 ----- 0.056 RESID 8 (N): ----- -0.363 ----- -2.327 ----- -0.054 RESID 9 (D): ----- 0.042 ----- -7.447 ----- 0.335 RESID 10 (I): ----- -0.312 ----- -1.786 ----- 0.632 RESID 11 (L): ----- -0.036 ----- -3.356 ----- -0.836 RESID 12 (G): ----- ----- ----- -3.160 ----- 0.604 RESID 13 (Y): ----- 0.280 ----- -3.343 ----- -0.980 RESID 14 (P): ----- -0.192 ----- -1.281 ----- ----- RESID 15 (A): ----- -0.498 ----- -0.370 ----- -0.530 RESID 16 (L): ----- -0.137 ----- -2.898 ----- -0.459 RESID 17 (I): ----- 0.033 ----- -3.076 ----- -0.203 RESID 18 (V): ----- 0.258 ----- -4.987 ----- 0.884 RESID 19 (I): ----- 0.145 ----- -3.835 ----- 0.081 RESID 20 (Y): ----- 0.467 ----- -4.072 ----- 0.164 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 21 Average Difference: 0.039 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.420 ppm Count: 19 Average Difference: 3.062 +/- 1.566 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 17 Average Difference: 0.042 +/- 0.579 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.075 -0.338 RESID 2 (L): CA 54.600 54.600 56.325 -1.725 RESID 2 (L): H 8.056 8.056 8.699 -0.643 RESID 3 (G): CA 41.600 41.600 43.958 -2.358 RESID 3 (G): H 8.323 8.323 8.033 0.290 RESID 4 (S): HA 4.558 4.558 4.611 -0.053 RESID 4 (S): CA 54.500 54.500 58.909 -4.409 RESID 4 (S): H 7.675 7.675 8.603 -0.928 RESID 5 (S): HA 4.558 4.558 4.591 -0.033 RESID 5 (S): CA 55.200 55.200 57.084 -1.884 RESID 5 (S): H 8.171 8.171 7.975 0.196 RESID 6 (P): HA 4.369 4.369 4.416 -0.047 RESID 6 (P): CA 60.600 60.600 63.724 -3.124 RESID 7 (Y): HA 4.533 4.533 4.591 -0.058 RESID 7 (Y): CA 53.400 53.400 57.365 -3.965 RESID 7 (Y): H 7.656 7.656 7.602 0.054 RESID 8 (N): HA 5.049 5.049 5.187 -0.138 RESID 8 (N): CA 50.000 50.000 52.055 -2.055 RESID 8 (N): H 8.524 8.524 8.483 0.041 RESID 9 (D): HA 4.844 4.844 4.698 0.146 RESID 9 (D): CA 48.500 48.500 55.304 -6.804 RESID 9 (D): H 8.888 8.888 8.701 0.187 RESID 10 (I): HA 4.051 4.051 4.247 -0.196 RESID 10 (I): CA 60.300 60.300 61.793 -1.493 RESID 10 (I): H 8.230 8.230 7.925 0.305 RESID 11 (L): HA 4.522 4.522 4.496 0.026 RESID 11 (L): CA 51.800 51.800 54.999 -3.199 RESID 11 (L): H 7.283 7.283 7.978 -0.695 RESID 12 (G): CA 42.300 42.300 45.321 -3.021 RESID 12 (G): H 8.394 8.394 8.013 0.381 RESID 13 (Y): HA 4.833 4.833 4.619 0.214 RESID 13 (Y): CA 52.900 52.900 56.521 -3.621 RESID 13 (Y): H 6.984 6.984 7.707 -0.723 RESID 14 (P): HA 4.312 4.312 4.428 -0.116 RESID 14 (P): CA 62.000 62.000 64.061 -2.061 RESID 15 (A): HA 4.197 4.197 4.722 -0.525 RESID 15 (A): CA 49.800 49.800 50.127 -0.327 RESID 15 (A): H 8.566 8.566 9.087 -0.521 RESID 16 (L): HA 4.559 4.559 4.740 -0.181 RESID 16 (L): CA 52.400 52.400 54.436 -2.036 RESID 16 (L): H 8.202 8.202 8.615 -0.413 RESID 17 (I): HA 4.236 4.236 4.143 0.093 RESID 17 (I): CA 57.900 57.900 61.309 -3.409 RESID 17 (I): H 7.656 7.656 7.634 0.022 RESID 18 (V): HA 4.191 4.191 3.755 0.436 RESID 18 (V): CA 58.700 58.700 62.796 -4.096 RESID 18 (V): H 8.329 8.329 7.442 0.887 RESID 19 (I): HA 4.250 4.250 3.961 0.289 RESID 19 (I): CA 57.800 57.800 61.958 -4.158 RESID 19 (I): H 8.058 8.058 7.620 0.438 RESID 20 (Y): HA 4.770 4.770 4.705 0.065 RESID 20 (Y): CA 52.800 52.800 54.245 -1.445 RESID 20 (Y): H 8.154 8.154 6.850 1.304 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.358 ----- 0.290 RESID 4 (S): ----- -0.053 ----- -4.409 ----- -0.928 RESID 5 (S): ----- -0.033 ----- -1.884 ----- 0.196 RESID 6 (P): ----- -0.047 ----- -3.124 ----- ----- RESID 7 (Y): ----- -0.058 ----- -3.965 ----- 0.054 RESID 8 (N): ----- -0.138 ----- -2.055 ----- 0.041 RESID 9 (D): ----- 0.146 ----- -6.804 ----- 0.187 RESID 10 (I): ----- -0.196 ----- -1.493 ----- 0.305 RESID 11 (L): ----- 0.026 ----- -3.199 ----- -0.695 RESID 12 (G): ----- ----- ----- -3.021 ----- 0.381 RESID 13 (Y): ----- 0.214 ----- -3.621 ----- -0.723 RESID 14 (P): ----- -0.116 ----- -2.061 ----- ----- RESID 15 (A): ----- -0.525 ----- -0.327 ----- -0.521 RESID 16 (L): ----- -0.181 ----- -2.036 ----- -0.413 RESID 17 (I): ----- 0.093 ----- -3.409 ----- 0.022 RESID 18 (V): ----- 0.436 ----- -4.096 ----- 0.887 RESID 19 (I): ----- 0.289 ----- -4.158 ----- 0.438 RESID 20 (Y): ----- 0.065 ----- -1.445 ----- 1.304 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.300 ppm Count: 21 Average Difference: 0.004 +/- 0.308 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: 3.232 ppm Count: 19 Average Difference: 2.905 +/- 1.457 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 17 Average Difference: -0.011 +/- 0.602 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 4.114 -0.377 RESID 2 (L): CA 54.600 54.600 56.030 -1.430 RESID 2 (L): H 8.056 8.056 8.689 -0.633 RESID 3 (G): CA 41.600 41.600 44.303 -2.704 RESID 3 (G): H 8.323 8.323 7.917 0.406 RESID 4 (S): HA 4.558 4.558 4.555 0.003 RESID 4 (S): CA 54.500 54.500 58.641 -4.141 RESID 4 (S): H 7.675 7.675 8.476 -0.801 RESID 5 (S): HA 4.558 4.558 4.752 -0.194 RESID 5 (S): CA 55.200 55.200 56.268 -1.068 RESID 5 (S): H 8.171 8.171 8.124 0.047 RESID 6 (P): HA 4.369 4.369 4.309 0.060 RESID 6 (P): CA 60.600 60.600 63.550 -2.950 RESID 7 (Y): HA 4.533 4.533 4.511 0.022 RESID 7 (Y): CA 53.400 53.400 57.878 -4.478 RESID 7 (Y): H 7.656 7.656 7.961 -0.305 RESID 8 (N): HA 5.049 5.049 5.334 -0.285 RESID 8 (N): CA 50.000 50.000 52.078 -2.078 RESID 8 (N): H 8.524 8.524 8.513 0.011 RESID 9 (D): HA 4.844 4.844 4.716 0.128 RESID 9 (D): CA 48.500 48.500 55.364 -6.864 RESID 9 (D): H 8.888 8.888 8.497 0.391 RESID 10 (I): HA 4.051 4.051 4.227 -0.176 RESID 10 (I): CA 60.300 60.300 61.717 -1.417 RESID 10 (I): H 8.230 8.230 7.936 0.294 RESID 11 (L): HA 4.522 4.522 4.494 0.028 RESID 11 (L): CA 51.800 51.800 54.964 -3.163 RESID 11 (L): H 7.283 7.283 7.920 -0.637 RESID 12 (G): CA 42.300 42.300 45.486 -3.186 RESID 12 (G): H 8.394 8.394 7.903 0.491 RESID 13 (Y): HA 4.833 4.833 4.511 0.322 RESID 13 (Y): CA 52.900 52.900 56.264 -3.364 RESID 13 (Y): H 6.984 6.984 7.857 -0.873 RESID 14 (P): HA 4.312 4.312 4.658 -0.346 RESID 14 (P): CA 62.000 62.000 63.294 -1.294 RESID 15 (A): HA 4.197 4.197 4.717 -0.520 RESID 15 (A): CA 49.800 49.800 50.166 -0.366 RESID 15 (A): H 8.566 8.566 9.074 -0.508 RESID 16 (L): HA 4.559 4.559 4.673 -0.114 RESID 16 (L): CA 52.400 52.400 54.149 -1.749 RESID 16 (L): H 8.202 8.202 8.589 -0.387 RESID 17 (I): HA 4.236 4.236 4.387 -0.151 RESID 17 (I): CA 57.900 57.900 61.257 -3.357 RESID 17 (I): H 7.656 7.656 7.536 0.120 RESID 18 (V): HA 4.191 4.191 4.443 -0.252 RESID 18 (V): CA 58.700 58.700 61.220 -2.520 RESID 18 (V): H 8.329 8.329 8.054 0.275 RESID 19 (I): HA 4.250 4.250 3.964 0.286 RESID 19 (I): CA 57.800 57.800 62.837 -5.037 RESID 19 (I): H 8.058 8.058 8.225 -0.167 RESID 20 (Y): HA 4.770 4.770 5.119 -0.349 RESID 20 (Y): CA 52.800 52.800 53.195 -0.395 RESID 20 (Y): H 8.154 8.154 7.642 0.512 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.704 ----- 0.406 RESID 4 (S): ----- 0.003 ----- -4.141 ----- -0.801 RESID 5 (S): ----- -0.194 ----- -1.068 ----- 0.047 RESID 6 (P): ----- 0.060 ----- -2.950 ----- ----- RESID 7 (Y): ----- 0.022 ----- -4.478 ----- -0.305 RESID 8 (N): ----- -0.285 ----- -2.078 ----- 0.011 RESID 9 (D): ----- 0.128 ----- -6.864 ----- 0.391 RESID 10 (I): ----- -0.176 ----- -1.417 ----- 0.294 RESID 11 (L): ----- 0.028 ----- -3.163 ----- -0.637 RESID 12 (G): ----- ----- ----- -3.186 ----- 0.491 RESID 13 (Y): ----- 0.322 ----- -3.364 ----- -0.873 RESID 14 (P): ----- -0.346 ----- -1.294 ----- ----- RESID 15 (A): ----- -0.520 ----- -0.366 ----- -0.508 RESID 16 (L): ----- -0.114 ----- -1.749 ----- -0.387 RESID 17 (I): ----- -0.151 ----- -3.357 ----- 0.120 RESID 18 (V): ----- -0.252 ----- -2.520 ----- 0.275 RESID 19 (I): ----- 0.286 ----- -5.037 ----- -0.167 RESID 20 (Y): ----- -0.349 ----- -0.395 ----- 0.512 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 21 Average Difference: 0.087 +/- 0.313 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 3.157 ppm Count: 19 Average Difference: 2.714 +/- 1.657 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 17 Average Difference: 0.104 +/- 0.471 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (L): HA 3.737 3.737 3.967 -0.230 RESID 2 (L): CA 54.600 54.600 55.739 -1.139 RESID 2 (L): H 8.056 8.056 8.575 -0.519 RESID 3 (G): CA 41.600 41.600 44.444 -2.844 RESID 3 (G): H 8.323 8.323 7.462 0.861 RESID 4 (S): HA 4.558 4.558 4.570 -0.012 RESID 4 (S): CA 54.500 54.500 58.007 -3.507 RESID 4 (S): H 7.675 7.675 8.378 -0.703 RESID 5 (S): HA 4.558 4.558 4.339 0.219 RESID 5 (S): CA 55.200 55.200 56.550 -1.350 RESID 5 (S): H 8.171 8.171 7.806 0.365 RESID 6 (P): HA 4.369 4.369 4.193 0.176 RESID 6 (P): CA 60.600 60.600 64.274 -3.674 RESID 7 (Y): HA 4.533 4.533 4.534 -0.001 RESID 7 (Y): CA 53.400 53.400 54.722 -1.322 RESID 7 (Y): H 7.656 7.656 7.037 0.619 RESID 8 (N): HA 5.049 5.049 5.134 -0.085 RESID 8 (N): CA 50.000 50.000 51.644 -1.644 RESID 8 (N): H 8.524 8.524 8.429 0.095 RESID 9 (D): HA 4.844 4.844 4.643 0.201 RESID 9 (D): CA 48.500 48.500 56.057 -7.557 RESID 9 (D): H 8.888 8.888 8.667 0.221 RESID 10 (I): HA 4.051 4.051 4.418 -0.367 RESID 10 (I): CA 60.300 60.300 61.591 -1.291 RESID 10 (I): H 8.230 8.230 7.726 0.504 RESID 11 (L): HA 4.522 4.522 4.608 -0.086 RESID 11 (L): CA 51.800 51.800 54.947 -3.147 RESID 11 (L): H 7.283 7.283 8.036 -0.753 RESID 12 (G): CA 42.300 42.300 45.336 -3.036 RESID 12 (G): H 8.394 8.394 8.108 0.286 RESID 13 (Y): HA 4.833 4.833 4.625 0.208 RESID 13 (Y): CA 52.900 52.900 56.046 -3.146 RESID 13 (Y): H 6.984 6.984 7.809 -0.825 RESID 14 (P): HA 4.312 4.312 4.312 0.000 RESID 14 (P): CA 62.000 62.000 63.681 -1.681 RESID 15 (A): HA 4.197 4.197 4.543 -0.346 RESID 15 (A): CA 49.800 49.800 50.258 -0.458 RESID 15 (A): H 8.566 8.566 8.894 -0.328 RESID 16 (L): HA 4.559 4.559 4.623 -0.064 RESID 16 (L): CA 52.400 52.400 53.850 -1.450 RESID 16 (L): H 8.202 8.202 8.528 -0.326 RESID 17 (I): HA 4.236 4.236 3.968 0.268 RESID 17 (I): CA 57.900 57.900 61.374 -3.474 RESID 17 (I): H 7.656 7.656 7.726 -0.070 RESID 18 (V): HA 4.191 4.191 3.780 0.411 RESID 18 (V): CA 58.700 58.700 64.493 -5.793 RESID 18 (V): H 8.329 8.329 7.720 0.609 RESID 19 (I): HA 4.250 4.250 4.057 0.193 RESID 19 (I): CA 57.800 57.800 61.672 -3.873 RESID 19 (I): H 8.058 8.058 7.442 0.616 RESID 20 (Y): HA 4.770 4.770 5.076 -0.306 RESID 20 (Y): CA 52.800 52.800 53.744 -0.944 RESID 20 (Y): H 8.154 8.154 7.358 0.796 N HA C CA CB H RESID 3 (G): ----- ----- ----- -2.844 ----- 0.861 RESID 4 (S): ----- -0.012 ----- -3.507 ----- -0.703 RESID 5 (S): ----- 0.219 ----- -1.350 ----- 0.365 RESID 6 (P): ----- 0.176 ----- -3.674 ----- ----- RESID 7 (Y): ----- -0.001 ----- -1.322 ----- 0.619 RESID 8 (N): ----- -0.085 ----- -1.644 ----- 0.095 RESID 9 (D): ----- 0.201 ----- -7.557 ----- 0.221 RESID 10 (I): ----- -0.367 ----- -1.291 ----- 0.504 RESID 11 (L): ----- -0.086 ----- -3.147 ----- -0.753 RESID 12 (G): ----- ----- ----- -3.036 ----- 0.286 RESID 13 (Y): ----- 0.208 ----- -3.146 ----- -0.825 RESID 14 (P): ----- 0.000 ----- -1.681 ----- ----- RESID 15 (A): ----- -0.346 ----- -0.458 ----- -0.328 RESID 16 (L): ----- -0.064 ----- -1.450 ----- -0.326 RESID 17 (I): ----- 0.268 ----- -3.474 ----- -0.070 RESID 18 (V): ----- 0.411 ----- -5.793 ----- 0.609 RESID 19 (I): ----- 0.193 ----- -3.873 ----- 0.616 RESID 20 (Y): ----- -0.306 ----- -0.944 ----- 0.796 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 21 Average Difference: -0.019 +/- 0.312 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: 3.211 ppm Count: 19 Average Difference: 2.701 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HN RMS: 0.556 ppm Count: 17 Average Difference: -0.085 +/- 0.567 ppm