For BMRB entry 25474: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 107.664 3.977 RESID 2 (G): CA 42.609 42.609 44.649 -2.040 RESID 2 (G): H 8.943 8.943 8.452 0.491 RESID 3 (G): N 108.976 108.976 108.876 0.100 RESID 3 (G): CA 42.733 42.733 44.912 -2.179 RESID 3 (G): H 8.482 8.482 8.220 0.262 RESID 4 (G): N 110.406 110.406 107.792 2.614 RESID 4 (G): CA 43.706 43.706 44.739 -1.033 RESID 4 (G): H 8.824 8.824 8.154 0.670 RESID 5 (L): N 122.857 122.857 121.825 1.032 RESID 5 (L): HA 4.130 4.130 4.789 -0.659 RESID 5 (L): CA 54.437 54.437 54.237 0.200 RESID 5 (L): CB 39.029 39.029 46.586 -7.557 RESID 5 (L): H 8.661 8.661 8.298 0.363 RESID 6 (C): N 118.749 118.749 121.422 -2.673 RESID 6 (C): HA 4.642 4.642 4.614 0.028 RESID 6 (C): CA 58.782 58.782 58.713 0.069 RESID 6 (C): CB 24.366 24.366 28.232 -3.866 RESID 6 (C): H 8.313 8.313 8.448 -0.135 RESID 7 (Y): N 120.140 120.140 125.516 -5.376 RESID 7 (Y): HA 4.233 4.233 4.604 -0.371 RESID 7 (Y): CA 57.821 57.821 58.577 -0.756 RESID 7 (Y): CB 40.694 40.694 41.111 -0.417 RESID 7 (Y): H 8.014 8.014 8.548 -0.534 RESID 8 (C): N 117.450 117.450 123.119 -5.669 RESID 8 (C): HA 4.032 4.032 4.411 -0.379 RESID 8 (C): CA 52.871 52.871 58.075 -5.204 RESID 8 (C): CB 24.840 24.840 27.857 -3.017 RESID 8 (C): H 8.100 8.100 7.866 0.234 RESID 9 (R): N 120.000 120.000 121.473 -1.473 RESID 9 (R): HA 3.935 3.935 4.686 -0.751 RESID 9 (R): CA 56.412 56.412 54.350 2.062 RESID 9 (R): CB 27.467 27.467 34.248 -6.781 RESID 9 (R): H 8.331 8.331 8.492 -0.161 RESID 10 (R): HA 4.036 4.036 4.009 0.027 RESID 10 (R): CA 55.596 55.596 58.381 -2.785 RESID 10 (R): CB 27.475 27.475 29.269 -1.794 RESID 10 (R): H 7.900 7.900 8.817 -0.917 RESID 11 (R): N 117.419 117.419 122.814 -5.395 RESID 11 (R): HA 3.994 3.994 4.615 -0.621 RESID 11 (R): CA 54.347 54.347 55.959 -1.612 RESID 11 (R): CB 27.475 27.475 30.527 -3.052 RESID 11 (R): H 7.957 7.957 8.703 -0.746 RESID 12 (F): HA 4.348 4.348 4.737 -0.389 RESID 12 (F): CA 58.491 58.491 57.204 1.287 RESID 12 (F): CB 36.982 36.982 40.375 -3.393 RESID 12 (F): H 8.138 8.138 8.170 -0.032 RESID 13 (C): N 119.944 119.944 123.686 -3.742 RESID 13 (C): HA 4.155 4.155 4.373 -0.218 RESID 13 (C): CB 24.426 24.426 29.288 -4.862 RESID 13 (C): H 8.047 8.047 8.410 -0.363 RESID 14 (V): HA 3.932 3.932 4.546 -0.614 RESID 14 (V): CA 61.054 61.054 62.099 -1.045 RESID 14 (V): CB 29.860 29.860 34.581 -4.721 RESID 14 (V): H 7.836 7.836 8.380 -0.544 RESID 15 (C): N 117.212 117.212 125.895 -8.683 RESID 15 (C): HA 4.275 4.275 4.782 -0.507 RESID 15 (C): CA 57.856 57.856 58.214 -0.358 RESID 15 (C): CB 25.187 25.187 30.178 -4.991 RESID 15 (C): H 8.045 8.045 8.345 -0.300 RESID 16 (V): HA 4.075 4.075 4.601 -0.526 RESID 16 (V): CA 59.486 59.486 60.130 -0.644 RESID 16 (V): CB 29.632 29.632 35.046 -5.414 RESID 16 (V): H 7.743 7.743 8.636 -0.893 RESID 17 (G): N 110.355 110.355 110.202 0.153 RESID 17 (G): CA 42.780 42.780 44.398 -1.618 RESID 17 (G): H 8.001 8.001 8.378 -0.377 N HA C CA CB H RESID 3 (G): 0.100 ----- ----- -2.179 ----- 0.262 RESID 4 (G): 2.614 ----- ----- -1.033 ----- 0.670 RESID 5 (L): 1.032 -0.659 ----- 0.200 -7.557 0.363 RESID 6 (C): -2.673 0.028 ----- 0.069 -3.866 -0.135 RESID 7 (Y): -5.376 -0.371 ----- -0.756 -0.417 -0.534 RESID 8 (C): -5.669 -0.379 ----- -5.204 -3.017 0.234 RESID 9 (R): -1.473 -0.751 ----- 2.062 -6.781 -0.161 RESID 10 (R): ----- 0.027 ----- -2.785 -1.794 -0.917 RESID 11 (R): -5.395 -0.621 ----- -1.612 -3.052 -0.746 RESID 12 (F): ----- -0.389 ----- 1.287 -3.393 -0.032 RESID 13 (C): -3.742 -0.218 ----- ----- -4.862 -0.363 RESID 14 (V): ----- -0.614 ----- -1.045 -4.721 -0.544 RESID 15 (C): -8.683 -0.507 ----- -0.358 -4.991 -0.300 RESID 16 (V): ----- -0.526 ----- -0.644 -5.414 -0.893 RESID 17 (G): 0.153 ----- ----- -1.618 ----- -0.377 DATA CS_STAT_INFO N RMS: 4.209 ppm Count: 12 Average Difference: 2.095 +/- 3.813 ppm DATA CS_STAT_INFO HA RMS: 0.448 ppm Count: 20 Average Difference: 0.318 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.908 ppm Count: 16 Average Difference: 0.993 +/- 1.682 ppm DATA CS_STAT_INFO CB RMS: 4.578 ppm Count: 12 Average Difference: 4.155 +/- 2.007 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 16 Average Difference: 0.186 +/- 0.488 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 107.973 3.668 RESID 2 (G): CA 42.609 42.609 45.033 -2.424 RESID 2 (G): H 8.943 8.943 9.284 -0.341 RESID 3 (G): N 108.976 108.976 107.463 1.513 RESID 3 (G): CA 42.733 42.733 44.376 -1.643 RESID 3 (G): H 8.482 8.482 8.391 0.091 RESID 4 (G): N 110.406 110.406 106.938 3.468 RESID 4 (G): CA 43.706 43.706 45.108 -1.402 RESID 4 (G): H 8.824 8.824 8.164 0.660 RESID 5 (L): N 122.857 122.857 121.953 0.904 RESID 5 (L): HA 4.130 4.130 4.849 -0.719 RESID 5 (L): CA 54.437 54.437 54.019 0.418 RESID 5 (L): CB 39.029 39.029 46.194 -7.165 RESID 5 (L): H 8.661 8.661 8.478 0.183 RESID 6 (C): N 118.749 118.749 121.856 -3.107 RESID 6 (C): HA 4.642 4.642 4.835 -0.193 RESID 6 (C): CA 58.782 58.782 58.519 0.263 RESID 6 (C): CB 24.366 24.366 28.184 -3.818 RESID 6 (C): H 8.313 8.313 8.475 -0.162 RESID 7 (Y): N 120.140 120.140 125.708 -5.568 RESID 7 (Y): HA 4.233 4.233 4.615 -0.382 RESID 7 (Y): CA 57.821 57.821 58.574 -0.753 RESID 7 (Y): CB 40.694 40.694 41.212 -0.518 RESID 7 (Y): H 8.014 8.014 8.592 -0.578 RESID 8 (C): N 117.450 117.450 123.606 -6.156 RESID 8 (C): HA 4.032 4.032 4.468 -0.436 RESID 8 (C): CA 52.871 52.871 58.166 -5.295 RESID 8 (C): CB 24.840 24.840 27.457 -2.617 RESID 8 (C): H 8.100 8.100 8.464 -0.364 RESID 9 (R): N 120.000 120.000 123.748 -3.748 RESID 9 (R): HA 3.935 3.935 4.743 -0.808 RESID 9 (R): CA 56.412 56.412 54.291 2.121 RESID 9 (R): CB 27.467 27.467 32.858 -5.391 RESID 9 (R): H 8.331 8.331 8.137 0.194 RESID 10 (R): HA 4.036 4.036 4.065 -0.029 RESID 10 (R): CA 55.596 55.596 58.350 -2.754 RESID 10 (R): CB 27.475 27.475 29.526 -2.051 RESID 10 (R): H 7.900 7.900 8.564 -0.664 RESID 11 (R): N 117.419 117.419 122.409 -4.990 RESID 11 (R): HA 3.994 3.994 4.659 -0.665 RESID 11 (R): CA 54.347 54.347 55.821 -1.474 RESID 11 (R): CB 27.475 27.475 30.147 -2.672 RESID 11 (R): H 7.957 7.957 8.743 -0.786 RESID 12 (F): HA 4.348 4.348 4.716 -0.368 RESID 12 (F): CA 58.491 58.491 57.254 1.237 RESID 12 (F): CB 36.982 36.982 40.012 -3.030 RESID 12 (F): H 8.138 8.138 8.211 -0.073 RESID 13 (C): N 119.944 119.944 125.044 -5.100 RESID 13 (C): HA 4.155 4.155 4.448 -0.293 RESID 13 (C): CB 24.426 24.426 28.684 -4.258 RESID 13 (C): H 8.047 8.047 8.467 -0.420 RESID 14 (V): HA 3.932 3.932 4.574 -0.642 RESID 14 (V): CA 61.054 61.054 61.994 -0.940 RESID 14 (V): CB 29.860 29.860 34.493 -4.633 RESID 14 (V): H 7.836 7.836 8.429 -0.593 RESID 15 (C): N 117.212 117.212 126.867 -9.655 RESID 15 (C): HA 4.275 4.275 4.945 -0.670 RESID 15 (C): CA 57.856 57.856 58.101 -0.245 RESID 15 (C): CB 25.187 25.187 30.250 -5.063 RESID 15 (C): H 8.045 8.045 8.327 -0.282 RESID 16 (V): HA 4.075 4.075 4.720 -0.645 RESID 16 (V): CA 59.486 59.486 60.125 -0.639 RESID 16 (V): CB 29.632 29.632 35.341 -5.709 RESID 16 (V): H 7.743 7.743 9.041 -1.298 RESID 17 (G): N 110.355 110.355 111.429 -1.074 RESID 17 (G): CA 42.780 42.780 44.842 -2.062 RESID 17 (G): H 8.001 8.001 8.589 -0.588 N HA C CA CB H RESID 3 (G): 1.513 ----- ----- -1.643 ----- 0.091 RESID 4 (G): 3.468 ----- ----- -1.402 ----- 0.660 RESID 5 (L): 0.904 -0.719 ----- 0.418 -7.165 0.183 RESID 6 (C): -3.107 -0.193 ----- 0.263 -3.818 -0.162 RESID 7 (Y): -5.568 -0.382 ----- -0.753 -0.518 -0.578 RESID 8 (C): -6.156 -0.436 ----- -5.295 -2.617 -0.364 RESID 9 (R): -3.748 -0.808 ----- 2.121 -5.391 0.194 RESID 10 (R): ----- -0.029 ----- -2.754 -2.051 -0.664 RESID 11 (R): -4.990 -0.665 ----- -1.474 -2.672 -0.786 RESID 12 (F): ----- -0.368 ----- 1.237 -3.030 -0.073 RESID 13 (C): -5.100 -0.293 ----- ----- -4.258 -0.420 RESID 14 (V): ----- -0.642 ----- -0.940 -4.633 -0.593 RESID 15 (C): -9.655 -0.670 ----- -0.245 -5.063 -0.282 RESID 16 (V): ----- -0.645 ----- -0.639 -5.709 -1.298 RESID 17 (G): -1.074 ----- ----- -2.062 ----- -0.588 DATA CS_STAT_INFO N RMS: 4.712 ppm Count: 12 Average Difference: 2.487 +/- 4.181 ppm DATA CS_STAT_INFO HA RMS: 0.556 ppm Count: 20 Average Difference: 0.468 +/- 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: 1.950 ppm Count: 16 Average Difference: 0.993 +/- 1.734 ppm DATA CS_STAT_INFO CB RMS: 4.286 ppm Count: 12 Average Difference: 3.910 +/- 1.833 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 16 Average Difference: 0.314 +/- 0.466 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.606 3.035 RESID 2 (G): CA 42.609 42.609 44.428 -1.819 RESID 2 (G): H 8.943 8.943 8.445 0.498 RESID 3 (G): N 108.976 108.976 107.793 1.183 RESID 3 (G): CA 42.733 42.733 44.808 -2.075 RESID 3 (G): H 8.482 8.482 8.252 0.230 RESID 4 (G): N 110.406 110.406 107.667 2.739 RESID 4 (G): CA 43.706 43.706 44.573 -0.867 RESID 4 (G): H 8.824 8.824 8.003 0.821 RESID 5 (L): N 122.857 122.857 121.308 1.549 RESID 5 (L): HA 4.130 4.130 4.767 -0.637 RESID 5 (L): CA 54.437 54.437 53.853 0.584 RESID 5 (L): CB 39.029 39.029 45.142 -6.114 RESID 5 (L): H 8.661 8.661 8.378 0.283 RESID 6 (C): N 118.749 118.749 121.730 -2.981 RESID 6 (C): HA 4.642 4.642 4.574 0.068 RESID 6 (C): CA 58.782 58.782 58.479 0.303 RESID 6 (C): CB 24.366 24.366 28.322 -3.956 RESID 6 (C): H 8.313 8.313 8.399 -0.086 RESID 7 (Y): N 120.140 120.140 125.396 -5.256 RESID 7 (Y): HA 4.233 4.233 4.595 -0.362 RESID 7 (Y): CA 57.821 57.821 58.453 -0.632 RESID 7 (Y): CB 40.694 40.694 41.301 -0.607 RESID 7 (Y): H 8.014 8.014 8.495 -0.481 RESID 8 (C): N 117.450 117.450 122.895 -5.445 RESID 8 (C): HA 4.032 4.032 4.359 -0.327 RESID 8 (C): CA 52.871 52.871 58.424 -5.553 RESID 8 (C): CB 24.840 24.840 27.653 -2.813 RESID 8 (C): H 8.100 8.100 8.032 0.068 RESID 9 (R): N 120.000 120.000 121.333 -1.333 RESID 9 (R): HA 3.935 3.935 4.724 -0.789 RESID 9 (R): CA 56.412 56.412 55.200 1.212 RESID 9 (R): CB 27.467 27.467 34.083 -6.616 RESID 9 (R): H 8.331 8.331 8.521 -0.190 RESID 10 (R): HA 4.036 4.036 4.024 0.012 RESID 10 (R): CA 55.596 55.596 58.410 -2.814 RESID 10 (R): CB 27.475 27.475 29.270 -1.795 RESID 10 (R): H 7.900 7.900 8.854 -0.954 RESID 11 (R): N 117.419 117.419 122.811 -5.392 RESID 11 (R): HA 3.994 3.994 4.628 -0.634 RESID 11 (R): CA 54.347 54.347 55.990 -1.643 RESID 11 (R): CB 27.475 27.475 30.520 -3.045 RESID 11 (R): H 7.957 7.957 8.706 -0.749 RESID 12 (F): HA 4.348 4.348 4.709 -0.361 RESID 12 (F): CA 58.491 58.491 57.084 1.407 RESID 12 (F): CB 36.982 36.982 40.164 -3.182 RESID 12 (F): H 8.138 8.138 8.253 -0.115 RESID 13 (C): N 119.944 119.944 124.602 -4.658 RESID 13 (C): HA 4.155 4.155 4.276 -0.121 RESID 13 (C): CB 24.426 24.426 28.812 -4.386 RESID 13 (C): H 8.047 8.047 8.333 -0.286 RESID 14 (V): HA 3.932 3.932 4.441 -0.509 RESID 14 (V): CA 61.054 61.054 61.970 -0.916 RESID 14 (V): CB 29.860 29.860 34.880 -5.020 RESID 14 (V): H 7.836 7.836 8.341 -0.505 RESID 15 (C): N 117.212 117.212 124.769 -7.557 RESID 15 (C): HA 4.275 4.275 4.846 -0.571 RESID 15 (C): CA 57.856 57.856 58.226 -0.370 RESID 15 (C): CB 25.187 25.187 30.415 -5.228 RESID 15 (C): H 8.045 8.045 8.285 -0.240 RESID 16 (V): HA 4.075 4.075 4.584 -0.509 RESID 16 (V): CA 59.486 59.486 60.761 -1.275 RESID 16 (V): CB 29.632 29.632 35.323 -5.691 RESID 16 (V): H 7.743 7.743 8.539 -0.796 RESID 17 (G): N 110.355 110.355 111.421 -1.066 RESID 17 (G): CA 42.780 42.780 44.474 -1.694 RESID 17 (G): H 8.001 8.001 8.531 -0.530 N HA C CA CB H RESID 3 (G): 1.183 ----- ----- -2.075 ----- 0.230 RESID 4 (G): 2.739 ----- ----- -0.867 ----- 0.821 RESID 5 (L): 1.549 -0.637 ----- 0.584 -6.114 0.283 RESID 6 (C): -2.981 0.068 ----- 0.303 -3.956 -0.086 RESID 7 (Y): -5.256 -0.362 ----- -0.632 -0.607 -0.481 RESID 8 (C): -5.445 -0.327 ----- -5.553 -2.813 0.068 RESID 9 (R): -1.333 -0.789 ----- 1.212 -6.616 -0.190 RESID 10 (R): ----- 0.012 ----- -2.814 -1.795 -0.954 RESID 11 (R): -5.392 -0.634 ----- -1.643 -3.045 -0.749 RESID 12 (F): ----- -0.361 ----- 1.407 -3.182 -0.115 RESID 13 (C): -4.658 -0.121 ----- ----- -4.386 -0.286 RESID 14 (V): ----- -0.509 ----- -0.916 -5.020 -0.505 RESID 15 (C): -7.557 -0.571 ----- -0.370 -5.228 -0.240 RESID 16 (V): ----- -0.509 ----- -1.275 -5.691 -0.796 RESID 17 (G): -1.066 ----- ----- -1.694 ----- -0.530 DATA CS_STAT_INFO N RMS: 4.057 ppm Count: 12 Average Difference: 2.099 +/- 3.626 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 20 Average Difference: 0.251 +/- 0.321 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.930 ppm Count: 16 Average Difference: 1.017 +/- 1.694 ppm DATA CS_STAT_INFO CB RMS: 4.396 ppm Count: 12 Average Difference: 4.038 +/- 1.815 ppm DATA CS_STAT_INFO HN RMS: 0.508 ppm Count: 16 Average Difference: 0.189 +/- 0.487 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.934 2.707 RESID 2 (G): CA 42.609 42.609 44.321 -1.712 RESID 2 (G): H 8.943 8.943 8.267 0.676 RESID 3 (G): N 108.976 108.976 106.057 2.919 RESID 3 (G): CA 42.733 42.733 44.760 -2.027 RESID 3 (G): H 8.482 8.482 8.305 0.177 RESID 4 (G): N 110.406 110.406 107.129 3.277 RESID 4 (G): CA 43.706 43.706 45.095 -1.389 RESID 4 (G): H 8.824 8.824 7.961 0.863 RESID 5 (L): N 122.857 122.857 121.423 1.434 RESID 5 (L): HA 4.130 4.130 4.799 -0.669 RESID 5 (L): CA 54.437 54.437 53.744 0.693 RESID 5 (L): CB 39.029 39.029 45.493 -6.464 RESID 5 (L): H 8.661 8.661 8.798 -0.137 RESID 6 (C): N 118.749 118.749 122.160 -3.411 RESID 6 (C): HA 4.642 4.642 4.671 -0.029 RESID 6 (C): CA 58.782 58.782 58.395 0.387 RESID 6 (C): CB 24.366 24.366 28.002 -3.636 RESID 6 (C): H 8.313 8.313 8.474 -0.161 RESID 7 (Y): N 120.140 120.140 125.683 -5.543 RESID 7 (Y): HA 4.233 4.233 4.600 -0.367 RESID 7 (Y): CA 57.821 57.821 58.500 -0.679 RESID 7 (Y): CB 40.694 40.694 41.382 -0.688 RESID 7 (Y): H 8.014 8.014 8.578 -0.564 RESID 8 (C): N 117.450 117.450 123.561 -6.111 RESID 8 (C): HA 4.032 4.032 4.460 -0.428 RESID 8 (C): CA 52.871 52.871 58.159 -5.288 RESID 8 (C): CB 24.840 24.840 27.261 -2.421 RESID 8 (C): H 8.100 8.100 7.984 0.116 RESID 9 (R): N 120.000 120.000 122.371 -2.371 RESID 9 (R): HA 3.935 3.935 4.724 -0.789 RESID 9 (R): CA 56.412 56.412 53.861 2.551 RESID 9 (R): CB 27.467 27.467 33.891 -6.424 RESID 9 (R): H 8.331 8.331 8.320 0.011 RESID 10 (R): HA 4.036 4.036 3.992 0.044 RESID 10 (R): CA 55.596 55.596 58.329 -2.733 RESID 10 (R): CB 27.475 27.475 29.187 -1.712 RESID 10 (R): H 7.900 7.900 8.766 -0.866 RESID 11 (R): N 117.419 117.419 122.503 -5.084 RESID 11 (R): HA 3.994 3.994 4.621 -0.627 RESID 11 (R): CA 54.347 54.347 55.929 -1.582 RESID 11 (R): CB 27.475 27.475 30.138 -2.663 RESID 11 (R): H 7.957 7.957 8.726 -0.769 RESID 12 (F): HA 4.348 4.348 4.745 -0.397 RESID 12 (F): CA 58.491 58.491 57.258 1.232 RESID 12 (F): CB 36.982 36.982 40.424 -3.442 RESID 12 (F): H 8.138 8.138 8.150 -0.012 RESID 13 (C): N 119.944 119.944 124.762 -4.818 RESID 13 (C): HA 4.155 4.155 4.511 -0.356 RESID 13 (C): CB 24.426 24.426 29.085 -4.659 RESID 13 (C): H 8.047 8.047 8.498 -0.451 RESID 14 (V): HA 3.932 3.932 4.573 -0.641 RESID 14 (V): CA 61.054 61.054 62.175 -1.121 RESID 14 (V): CB 29.860 29.860 34.627 -4.767 RESID 14 (V): H 7.836 7.836 8.424 -0.588 RESID 15 (C): N 117.212 117.212 125.535 -8.323 RESID 15 (C): HA 4.275 4.275 5.471 -1.196 RESID 15 (C): CA 57.856 57.856 58.159 -0.303 RESID 15 (C): CB 25.187 25.187 30.348 -5.161 RESID 15 (C): H 8.045 8.045 8.251 -0.206 RESID 16 (V): HA 4.075 4.075 4.621 -0.546 RESID 16 (V): CA 59.486 59.486 60.816 -1.330 RESID 16 (V): CB 29.632 29.632 35.385 -5.753 RESID 16 (V): H 7.743 7.743 9.044 -1.301 RESID 17 (G): N 110.355 110.355 112.081 -1.726 RESID 17 (G): CA 42.780 42.780 44.678 -1.897 RESID 17 (G): H 8.001 8.001 8.541 -0.540 N HA C CA CB H RESID 3 (G): 2.919 ----- ----- -2.027 ----- 0.177 RESID 4 (G): 3.277 ----- ----- -1.389 ----- 0.863 RESID 5 (L): 1.434 -0.669 ----- 0.693 -6.464 -0.137 RESID 6 (C): -3.411 -0.029 ----- 0.387 -3.636 -0.161 RESID 7 (Y): -5.543 -0.367 ----- -0.679 -0.688 -0.564 RESID 8 (C): -6.111 -0.428 ----- -5.288 -2.421 0.116 RESID 9 (R): -2.371 -0.789 ----- 2.551 -6.424 0.011 RESID 10 (R): ----- 0.044 ----- -2.733 -1.712 -0.866 RESID 11 (R): -5.084 -0.627 ----- -1.582 -2.663 -0.769 RESID 12 (F): ----- -0.397 ----- 1.232 -3.442 -0.012 RESID 13 (C): -4.818 -0.356 ----- ----- -4.659 -0.451 RESID 14 (V): ----- -0.641 ----- -1.121 -4.767 -0.588 RESID 15 (C): -8.323 -1.196 ----- -0.303 -5.161 -0.206 RESID 16 (V): ----- -0.546 ----- -1.330 -5.753 -1.301 RESID 17 (G): -1.726 ----- ----- -1.897 ----- -0.540 DATA CS_STAT_INFO N RMS: 4.428 ppm Count: 12 Average Difference: 2.254 +/- 3.981 ppm DATA CS_STAT_INFO HA RMS: 0.501 ppm Count: 20 Average Difference: 0.373 +/- 0.343 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.981 ppm Count: 16 Average Difference: 0.968 +/- 1.785 ppm DATA CS_STAT_INFO CB RMS: 4.365 ppm Count: 12 Average Difference: 3.982 +/- 1.866 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 16 Average Difference: 0.234 +/- 0.557 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 109.671 1.970 RESID 2 (G): CA 42.609 42.609 44.670 -2.061 RESID 2 (G): H 8.943 8.943 8.165 0.778 RESID 3 (G): N 108.976 108.976 107.602 1.374 RESID 3 (G): CA 42.733 42.733 44.718 -1.985 RESID 3 (G): H 8.482 8.482 8.245 0.237 RESID 4 (G): N 110.406 110.406 108.194 2.212 RESID 4 (G): CA 43.706 43.706 45.117 -1.411 RESID 4 (G): H 8.824 8.824 8.120 0.704 RESID 5 (L): N 122.857 122.857 121.807 1.050 RESID 5 (L): HA 4.130 4.130 4.851 -0.721 RESID 5 (L): CA 54.437 54.437 53.713 0.724 RESID 5 (L): CB 39.029 39.029 46.235 -7.206 RESID 5 (L): H 8.661 8.661 9.021 -0.360 RESID 6 (C): N 118.749 118.749 121.980 -3.231 RESID 6 (C): HA 4.642 4.642 4.662 -0.020 RESID 6 (C): CA 58.782 58.782 58.526 0.256 RESID 6 (C): CB 24.366 24.366 28.165 -3.799 RESID 6 (C): H 8.313 8.313 8.490 -0.177 RESID 7 (Y): N 120.140 120.140 125.616 -5.476 RESID 7 (Y): HA 4.233 4.233 4.603 -0.370 RESID 7 (Y): CA 57.821 57.821 58.483 -0.662 RESID 7 (Y): CB 40.694 40.694 41.251 -0.557 RESID 7 (Y): H 8.014 8.014 8.554 -0.540 RESID 8 (C): N 117.450 117.450 124.020 -6.570 RESID 8 (C): HA 4.032 4.032 4.482 -0.450 RESID 8 (C): CA 52.871 52.871 58.250 -5.379 RESID 8 (C): CB 24.840 24.840 27.438 -2.598 RESID 8 (C): H 8.100 8.100 8.274 -0.174 RESID 9 (R): N 120.000 120.000 122.642 -2.642 RESID 9 (R): HA 3.935 3.935 4.675 -0.740 RESID 9 (R): CA 56.412 56.412 54.317 2.095 RESID 9 (R): CB 27.467 27.467 32.798 -5.331 RESID 9 (R): H 8.331 8.331 8.333 -0.002 RESID 10 (R): HA 4.036 4.036 3.961 0.075 RESID 10 (R): CA 55.596 55.596 58.385 -2.789 RESID 10 (R): CB 27.475 27.475 29.188 -1.713 RESID 10 (R): H 7.900 7.900 8.877 -0.977 RESID 11 (R): N 117.419 117.419 123.162 -5.743 RESID 11 (R): HA 3.994 3.994 4.568 -0.574 RESID 11 (R): CA 54.347 54.347 56.110 -1.763 RESID 11 (R): CB 27.475 27.475 30.340 -2.865 RESID 11 (R): H 7.957 7.957 8.651 -0.694 RESID 12 (F): HA 4.348 4.348 4.751 -0.403 RESID 12 (F): CA 58.491 58.491 57.271 1.220 RESID 12 (F): CB 36.982 36.982 40.439 -3.457 RESID 12 (F): H 8.138 8.138 8.065 0.073 RESID 13 (C): N 119.944 119.944 124.951 -5.007 RESID 13 (C): HA 4.155 4.155 4.495 -0.340 RESID 13 (C): CB 24.426 24.426 29.185 -4.759 RESID 13 (C): H 8.047 8.047 8.527 -0.480 RESID 14 (V): HA 3.932 3.932 4.578 -0.646 RESID 14 (V): CA 61.054 61.054 62.145 -1.091 RESID 14 (V): CB 29.860 29.860 34.557 -4.697 RESID 14 (V): H 7.836 7.836 8.464 -0.628 RESID 15 (C): N 117.212 117.212 125.814 -8.602 RESID 15 (C): HA 4.275 4.275 5.398 -1.123 RESID 15 (C): CA 57.856 57.856 58.158 -0.302 RESID 15 (C): CB 25.187 25.187 30.411 -5.224 RESID 15 (C): H 8.045 8.045 8.264 -0.219 RESID 16 (V): HA 4.075 4.075 4.656 -0.581 RESID 16 (V): CA 59.486 59.486 60.667 -1.181 RESID 16 (V): CB 29.632 29.632 35.242 -5.610 RESID 16 (V): H 7.743 7.743 8.973 -1.230 RESID 17 (G): N 110.355 110.355 111.974 -1.619 RESID 17 (G): CA 42.780 42.780 44.544 -1.764 RESID 17 (G): H 8.001 8.001 8.515 -0.514 N HA C CA CB H RESID 3 (G): 1.374 ----- ----- -1.985 ----- 0.237 RESID 4 (G): 2.212 ----- ----- -1.411 ----- 0.704 RESID 5 (L): 1.050 -0.721 ----- 0.724 -7.206 -0.360 RESID 6 (C): -3.231 -0.020 ----- 0.256 -3.799 -0.177 RESID 7 (Y): -5.476 -0.370 ----- -0.662 -0.557 -0.540 RESID 8 (C): -6.570 -0.450 ----- -5.379 -2.598 -0.174 RESID 9 (R): -2.642 -0.740 ----- 2.095 -5.331 -0.002 RESID 10 (R): ----- 0.075 ----- -2.789 -1.713 -0.977 RESID 11 (R): -5.743 -0.574 ----- -1.763 -2.865 -0.694 RESID 12 (F): ----- -0.403 ----- 1.220 -3.457 0.073 RESID 13 (C): -5.007 -0.340 ----- ----- -4.759 -0.480 RESID 14 (V): ----- -0.646 ----- -1.091 -4.697 -0.628 RESID 15 (C): -8.602 -1.123 ----- -0.302 -5.224 -0.219 RESID 16 (V): ----- -0.581 ----- -1.181 -5.610 -1.230 RESID 17 (G): -1.619 ----- ----- -1.764 ----- -0.514 DATA CS_STAT_INFO N RMS: 4.444 ppm Count: 12 Average Difference: 2.690 +/- 3.695 ppm DATA CS_STAT_INFO HA RMS: 0.495 ppm Count: 20 Average Difference: 0.387 +/- 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: 1.981 ppm Count: 16 Average Difference: 1.025 +/- 1.751 ppm DATA CS_STAT_INFO CB RMS: 4.363 ppm Count: 12 Average Difference: 3.985 +/- 1.855 ppm DATA CS_STAT_INFO HN RMS: 0.588 ppm Count: 16 Average Difference: 0.263 +/- 0.543 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 109.554 2.087 RESID 2 (G): CA 42.609 42.609 44.971 -2.362 RESID 2 (G): H 8.943 8.943 8.350 0.593 RESID 3 (G): N 108.976 108.976 111.346 -2.370 RESID 3 (G): CA 42.733 42.733 44.577 -1.843 RESID 3 (G): H 8.482 8.482 8.168 0.314 RESID 4 (G): N 110.406 110.406 108.786 1.620 RESID 4 (G): CA 43.706 43.706 44.765 -1.059 RESID 4 (G): H 8.824 8.824 8.150 0.674 RESID 5 (L): N 122.857 122.857 121.435 1.422 RESID 5 (L): HA 4.130 4.130 4.757 -0.627 RESID 5 (L): CA 54.437 54.437 53.876 0.561 RESID 5 (L): CB 39.029 39.029 45.389 -6.360 RESID 5 (L): H 8.661 8.661 8.698 -0.037 RESID 6 (C): N 118.749 118.749 122.221 -3.472 RESID 6 (C): HA 4.642 4.642 4.857 -0.215 RESID 6 (C): CA 58.782 58.782 58.380 0.402 RESID 6 (C): CB 24.366 24.366 28.219 -3.853 RESID 6 (C): H 8.313 8.313 8.468 -0.155 RESID 7 (Y): N 120.140 120.140 125.794 -5.654 RESID 7 (Y): HA 4.233 4.233 4.603 -0.370 RESID 7 (Y): CA 57.821 57.821 58.648 -0.827 RESID 7 (Y): CB 40.694 40.694 41.228 -0.534 RESID 7 (Y): H 8.014 8.014 8.590 -0.576 RESID 8 (C): N 117.450 117.450 123.124 -5.674 RESID 8 (C): HA 4.032 4.032 4.435 -0.403 RESID 8 (C): CA 52.871 52.871 58.057 -5.186 RESID 8 (C): CB 24.840 24.840 26.975 -2.135 RESID 8 (C): H 8.100 8.100 7.956 0.144 RESID 9 (R): N 120.000 120.000 122.984 -2.984 RESID 9 (R): HA 3.935 3.935 4.704 -0.769 RESID 9 (R): CA 56.412 56.412 53.975 2.437 RESID 9 (R): CB 27.467 27.467 33.218 -5.752 RESID 9 (R): H 8.331 8.331 8.353 -0.022 RESID 10 (R): HA 4.036 4.036 3.979 0.057 RESID 10 (R): CA 55.596 55.596 58.314 -2.718 RESID 10 (R): CB 27.475 27.475 29.170 -1.695 RESID 10 (R): H 7.900 7.900 8.706 -0.806 RESID 11 (R): N 117.419 117.419 122.701 -5.282 RESID 11 (R): HA 3.994 3.994 4.603 -0.609 RESID 11 (R): CA 54.347 54.347 56.119 -1.772 RESID 11 (R): CB 27.475 27.475 30.032 -2.557 RESID 11 (R): H 7.957 7.957 8.722 -0.765 RESID 12 (F): HA 4.348 4.348 4.755 -0.407 RESID 12 (F): CA 58.491 58.491 57.226 1.265 RESID 12 (F): CB 36.982 36.982 40.532 -3.550 RESID 12 (F): H 8.138 8.138 8.075 0.063 RESID 13 (C): N 119.944 119.944 124.073 -4.129 RESID 13 (C): HA 4.155 4.155 4.561 -0.406 RESID 13 (C): CB 24.426 24.426 29.392 -4.966 RESID 13 (C): H 8.047 8.047 8.490 -0.443 RESID 14 (V): HA 3.932 3.932 4.611 -0.679 RESID 14 (V): CA 61.054 61.054 62.083 -1.029 RESID 14 (V): CB 29.860 29.860 34.603 -4.743 RESID 14 (V): H 7.836 7.836 8.478 -0.642 RESID 15 (C): N 117.212 117.212 125.978 -8.766 RESID 15 (C): HA 4.275 4.275 4.969 -0.694 RESID 15 (C): CA 57.856 57.856 58.226 -0.370 RESID 15 (C): CB 25.187 25.187 30.712 -5.525 RESID 15 (C): H 8.045 8.045 8.295 -0.250 RESID 16 (V): HA 4.075 4.075 4.598 -0.523 RESID 16 (V): CA 59.486 59.486 60.822 -1.336 RESID 16 (V): CB 29.632 29.632 35.020 -5.388 RESID 16 (V): H 7.743 7.743 9.217 -1.474 RESID 17 (G): N 110.355 110.355 112.559 -2.204 RESID 17 (G): CA 42.780 42.780 44.757 -1.977 RESID 17 (G): H 8.001 8.001 8.453 -0.452 N HA C CA CB H RESID 3 (G): -2.370 ----- ----- -1.843 ----- 0.314 RESID 4 (G): 1.620 ----- ----- -1.059 ----- 0.674 RESID 5 (L): 1.422 -0.627 ----- 0.561 -6.360 -0.037 RESID 6 (C): -3.472 -0.215 ----- 0.402 -3.853 -0.155 RESID 7 (Y): -5.654 -0.370 ----- -0.827 -0.534 -0.576 RESID 8 (C): -5.674 -0.403 ----- -5.186 -2.135 0.144 RESID 9 (R): -2.984 -0.769 ----- 2.437 -5.752 -0.022 RESID 10 (R): ----- 0.057 ----- -2.718 -1.695 -0.806 RESID 11 (R): -5.282 -0.609 ----- -1.772 -2.557 -0.765 RESID 12 (F): ----- -0.407 ----- 1.265 -3.550 0.063 RESID 13 (C): -4.129 -0.406 ----- ----- -4.966 -0.443 RESID 14 (V): ----- -0.679 ----- -1.029 -4.743 -0.642 RESID 15 (C): -8.766 -0.694 ----- -0.370 -5.525 -0.250 RESID 16 (V): ----- -0.523 ----- -1.336 -5.388 -1.474 RESID 17 (G): -2.204 ----- ----- -1.977 ----- -0.452 DATA CS_STAT_INFO N RMS: 4.343 ppm Count: 12 Average Difference: 2.950 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.436 ppm Count: 20 Average Difference: 0.319 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.987 ppm Count: 16 Average Difference: 1.005 +/- 1.771 ppm DATA CS_STAT_INFO CB RMS: 4.301 ppm Count: 12 Average Difference: 3.922 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 16 Average Difference: 0.240 +/- 0.557 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 109.035 2.606 RESID 2 (G): CA 42.609 42.609 44.956 -2.348 RESID 2 (G): H 8.943 8.943 9.340 -0.397 RESID 3 (G): N 108.976 108.976 109.945 -0.969 RESID 3 (G): CA 42.733 42.733 44.442 -1.709 RESID 3 (G): H 8.482 8.482 8.349 0.133 RESID 4 (G): N 110.406 110.406 107.285 3.121 RESID 4 (G): CA 43.706 43.706 44.392 -0.685 RESID 4 (G): H 8.824 8.824 8.277 0.547 RESID 5 (L): N 122.857 122.857 122.275 0.582 RESID 5 (L): HA 4.130 4.130 4.699 -0.569 RESID 5 (L): CA 54.437 54.437 54.051 0.386 RESID 5 (L): CB 39.029 39.029 45.479 -6.450 RESID 5 (L): H 8.661 8.661 8.827 -0.166 RESID 6 (C): N 118.749 118.749 121.888 -3.139 RESID 6 (C): HA 4.642 4.642 4.596 0.046 RESID 6 (C): CA 58.782 58.782 58.413 0.369 RESID 6 (C): CB 24.366 24.366 28.391 -4.025 RESID 6 (C): H 8.313 8.313 8.409 -0.096 RESID 7 (Y): N 120.140 120.140 125.583 -5.443 RESID 7 (Y): HA 4.233 4.233 4.610 -0.377 RESID 7 (Y): CA 57.821 57.821 58.461 -0.640 RESID 7 (Y): CB 40.694 40.694 41.307 -0.613 RESID 7 (Y): H 8.014 8.014 8.518 -0.504 RESID 8 (C): N 117.450 117.450 123.037 -5.587 RESID 8 (C): HA 4.032 4.032 4.364 -0.332 RESID 8 (C): CA 52.871 52.871 58.166 -5.295 RESID 8 (C): CB 24.840 24.840 27.833 -2.993 RESID 8 (C): H 8.100 8.100 7.884 0.216 RESID 9 (R): N 120.000 120.000 121.230 -1.230 RESID 9 (R): HA 3.935 3.935 4.700 -0.765 RESID 9 (R): CA 56.412 56.412 54.094 2.318 RESID 9 (R): CB 27.467 27.467 34.099 -6.632 RESID 9 (R): H 8.331 8.331 8.522 -0.191 RESID 10 (R): HA 4.036 4.036 4.013 0.023 RESID 10 (R): CA 55.596 55.596 58.359 -2.763 RESID 10 (R): CB 27.475 27.475 29.230 -1.755 RESID 10 (R): H 7.900 7.900 8.799 -0.899 RESID 11 (R): N 117.419 117.419 122.727 -5.308 RESID 11 (R): HA 3.994 3.994 4.618 -0.624 RESID 11 (R): CA 54.347 54.347 55.948 -1.601 RESID 11 (R): CB 27.475 27.475 30.486 -3.011 RESID 11 (R): H 7.957 7.957 8.709 -0.752 RESID 12 (F): HA 4.348 4.348 4.728 -0.380 RESID 12 (F): CA 58.491 58.491 57.212 1.280 RESID 12 (F): CB 36.982 36.982 40.306 -3.324 RESID 12 (F): H 8.138 8.138 8.174 -0.036 RESID 13 (C): N 119.944 119.944 123.924 -3.980 RESID 13 (C): HA 4.155 4.155 4.312 -0.157 RESID 13 (C): CB 24.426 24.426 29.120 -4.694 RESID 13 (C): H 8.047 8.047 8.398 -0.351 RESID 14 (V): HA 3.932 3.932 4.533 -0.601 RESID 14 (V): CA 61.054 61.054 62.021 -0.967 RESID 14 (V): CB 29.860 29.860 34.528 -4.668 RESID 14 (V): H 7.836 7.836 8.335 -0.499 RESID 15 (C): N 117.212 117.212 125.556 -8.344 RESID 15 (C): HA 4.275 4.275 4.811 -0.536 RESID 15 (C): CA 57.856 57.856 58.293 -0.437 RESID 15 (C): CB 25.187 25.187 30.834 -5.647 RESID 15 (C): H 8.045 8.045 8.290 -0.245 RESID 16 (V): HA 4.075 4.075 4.601 -0.526 RESID 16 (V): CA 59.486 59.486 60.765 -1.279 RESID 16 (V): CB 29.632 29.632 34.804 -5.172 RESID 16 (V): H 7.743 7.743 8.927 -1.184 RESID 17 (G): N 110.355 110.355 112.656 -2.301 RESID 17 (G): CA 42.780 42.780 44.316 -1.536 RESID 17 (G): H 8.001 8.001 8.484 -0.483 N HA C CA CB H RESID 3 (G): -0.969 ----- ----- -1.709 ----- 0.133 RESID 4 (G): 3.121 ----- ----- -0.685 ----- 0.547 RESID 5 (L): 0.582 -0.569 ----- 0.386 -6.450 -0.166 RESID 6 (C): -3.139 0.046 ----- 0.369 -4.025 -0.096 RESID 7 (Y): -5.443 -0.377 ----- -0.640 -0.613 -0.504 RESID 8 (C): -5.587 -0.332 ----- -5.295 -2.993 0.216 RESID 9 (R): -1.230 -0.765 ----- 2.318 -6.632 -0.191 RESID 10 (R): ----- 0.023 ----- -2.763 -1.755 -0.899 RESID 11 (R): -5.308 -0.624 ----- -1.601 -3.011 -0.752 RESID 12 (F): ----- -0.380 ----- 1.280 -3.324 -0.036 RESID 13 (C): -3.980 -0.157 ----- ----- -4.694 -0.351 RESID 14 (V): ----- -0.601 ----- -0.967 -4.668 -0.499 RESID 15 (C): -8.344 -0.536 ----- -0.437 -5.647 -0.245 RESID 16 (V): ----- -0.526 ----- -1.279 -5.172 -1.184 RESID 17 (G): -2.301 ----- ----- -1.536 ----- -0.483 DATA CS_STAT_INFO N RMS: 4.173 ppm Count: 12 Average Difference: 2.499 +/- 3.490 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 20 Average Difference: 0.372 +/- 0.307 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.937 ppm Count: 16 Average Difference: 0.947 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 4.442 ppm Count: 12 Average Difference: 4.082 +/- 1.830 ppm DATA CS_STAT_INFO HN RMS: 0.518 ppm Count: 16 Average Difference: 0.307 +/- 0.431 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 109.173 2.468 RESID 2 (G): CA 42.609 42.609 44.582 -1.973 RESID 2 (G): H 8.943 8.943 8.566 0.377 RESID 3 (G): N 108.976 108.976 108.114 0.862 RESID 3 (G): CA 42.733 42.733 44.902 -2.169 RESID 3 (G): H 8.482 8.482 8.325 0.157 RESID 4 (G): N 110.406 110.406 107.470 2.936 RESID 4 (G): CA 43.706 43.706 44.718 -1.012 RESID 4 (G): H 8.824 8.824 8.231 0.593 RESID 5 (L): N 122.857 122.857 121.703 1.154 RESID 5 (L): HA 4.130 4.130 4.668 -0.538 RESID 5 (L): CA 54.437 54.437 54.361 0.076 RESID 5 (L): CB 39.029 39.029 44.818 -5.789 RESID 5 (L): H 8.661 8.661 8.508 0.153 RESID 6 (C): N 118.749 118.749 122.137 -3.388 RESID 6 (C): HA 4.642 4.642 4.633 0.009 RESID 6 (C): CA 58.782 58.782 58.330 0.452 RESID 6 (C): CB 24.366 24.366 28.009 -3.643 RESID 6 (C): H 8.313 8.313 8.429 -0.116 RESID 7 (Y): N 120.140 120.140 125.686 -5.546 RESID 7 (Y): HA 4.233 4.233 4.603 -0.370 RESID 7 (Y): CA 57.821 57.821 58.687 -0.866 RESID 7 (Y): CB 40.694 40.694 41.248 -0.554 RESID 7 (Y): H 8.014 8.014 8.586 -0.572 RESID 8 (C): N 117.450 117.450 123.630 -6.180 RESID 8 (C): HA 4.032 4.032 4.522 -0.490 RESID 8 (C): CA 52.871 52.871 58.200 -5.329 RESID 8 (C): CB 24.840 24.840 27.022 -2.182 RESID 8 (C): H 8.100 8.100 8.155 -0.055 RESID 9 (R): N 120.000 120.000 123.139 -3.139 RESID 9 (R): HA 3.935 3.935 4.692 -0.757 RESID 9 (R): CA 56.412 56.412 54.957 1.455 RESID 9 (R): CB 27.467 27.467 33.806 -6.339 RESID 9 (R): H 8.331 8.331 8.298 0.033 RESID 10 (R): HA 4.036 4.036 4.011 0.025 RESID 10 (R): CA 55.596 55.596 58.378 -2.782 RESID 10 (R): CB 27.475 27.475 29.359 -1.884 RESID 10 (R): H 7.900 7.900 8.762 -0.862 RESID 11 (R): N 117.419 117.419 122.722 -5.303 RESID 11 (R): HA 3.994 3.994 4.642 -0.648 RESID 11 (R): CA 54.347 54.347 55.938 -1.591 RESID 11 (R): CB 27.475 27.475 30.626 -3.151 RESID 11 (R): H 7.957 7.957 8.710 -0.753 RESID 12 (F): HA 4.348 4.348 4.748 -0.400 RESID 12 (F): CA 58.491 58.491 57.339 1.152 RESID 12 (F): CB 36.982 36.982 40.349 -3.368 RESID 12 (F): H 8.138 8.138 8.154 -0.016 RESID 13 (C): N 119.944 119.944 123.971 -4.027 RESID 13 (C): HA 4.155 4.155 4.531 -0.376 RESID 13 (C): CB 24.426 24.426 29.183 -4.757 RESID 13 (C): H 8.047 8.047 8.455 -0.408 RESID 14 (V): HA 3.932 3.932 4.580 -0.648 RESID 14 (V): CA 61.054 61.054 62.166 -1.111 RESID 14 (V): CB 29.860 29.860 34.628 -4.768 RESID 14 (V): H 7.836 7.836 8.435 -0.599 RESID 15 (C): N 117.212 117.212 126.672 -9.460 RESID 15 (C): HA 4.275 4.275 5.412 -1.137 RESID 15 (C): CA 57.856 57.856 57.943 -0.087 RESID 15 (C): CB 25.187 25.187 30.564 -5.377 RESID 15 (C): H 8.045 8.045 8.164 -0.119 RESID 16 (V): HA 4.075 4.075 4.734 -0.659 RESID 16 (V): CA 59.486 59.486 59.948 -0.462 RESID 16 (V): CB 29.632 29.632 35.514 -5.882 RESID 16 (V): H 7.743 7.743 9.010 -1.267 RESID 17 (G): N 110.355 110.355 110.790 -0.435 RESID 17 (G): CA 42.780 42.780 44.743 -1.963 RESID 17 (G): H 8.001 8.001 8.545 -0.544 N HA C CA CB H RESID 3 (G): 0.862 ----- ----- -2.169 ----- 0.157 RESID 4 (G): 2.936 ----- ----- -1.012 ----- 0.593 RESID 5 (L): 1.154 -0.538 ----- 0.076 -5.789 0.153 RESID 6 (C): -3.388 0.009 ----- 0.452 -3.643 -0.116 RESID 7 (Y): -5.546 -0.370 ----- -0.866 -0.554 -0.572 RESID 8 (C): -6.180 -0.490 ----- -5.329 -2.182 -0.055 RESID 9 (R): -3.139 -0.757 ----- 1.455 -6.339 0.033 RESID 10 (R): ----- 0.025 ----- -2.782 -1.884 -0.862 RESID 11 (R): -5.303 -0.648 ----- -1.591 -3.151 -0.753 RESID 12 (F): ----- -0.400 ----- 1.152 -3.368 -0.016 RESID 13 (C): -4.027 -0.376 ----- ----- -4.757 -0.408 RESID 14 (V): ----- -0.648 ----- -1.111 -4.768 -0.599 RESID 15 (C): -9.460 -1.137 ----- -0.087 -5.377 -0.119 RESID 16 (V): ----- -0.659 ----- -0.462 -5.882 -1.267 RESID 17 (G): -0.435 ----- ----- -1.963 ----- -0.544 DATA CS_STAT_INFO N RMS: 4.482 ppm Count: 12 Average Difference: 2.505 +/- 3.882 ppm DATA CS_STAT_INFO HA RMS: 0.562 ppm Count: 20 Average Difference: 0.393 +/- 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: 1.906 ppm Count: 16 Average Difference: 1.037 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 4.337 ppm Count: 12 Average Difference: 3.974 +/- 1.813 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 16 Average Difference: 0.250 +/- 0.493 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.894 2.747 RESID 2 (G): CA 42.609 42.609 44.778 -2.169 RESID 2 (G): H 8.943 8.943 8.527 0.416 RESID 3 (G): N 108.976 108.976 108.803 0.173 RESID 3 (G): CA 42.733 42.733 44.928 -2.195 RESID 3 (G): H 8.482 8.482 8.677 -0.195 RESID 4 (G): N 110.406 110.406 107.381 3.025 RESID 4 (G): CA 43.706 43.706 44.823 -1.117 RESID 4 (G): H 8.824 8.824 7.886 0.938 RESID 5 (L): N 122.857 122.857 121.309 1.548 RESID 5 (L): HA 4.130 4.130 4.763 -0.633 RESID 5 (L): CA 54.437 54.437 53.839 0.598 RESID 5 (L): CB 39.029 39.029 45.109 -6.080 RESID 5 (L): H 8.661 8.661 8.592 0.069 RESID 6 (C): N 118.749 118.749 122.290 -3.541 RESID 6 (C): HA 4.642 4.642 4.614 0.028 RESID 6 (C): CA 58.782 58.782 58.482 0.300 RESID 6 (C): CB 24.366 24.366 28.012 -3.646 RESID 6 (C): H 8.313 8.313 8.440 -0.127 RESID 7 (Y): N 120.140 120.140 126.108 -5.968 RESID 7 (Y): HA 4.233 4.233 4.671 -0.438 RESID 7 (Y): CA 57.821 57.821 57.883 -0.062 RESID 7 (Y): CB 40.694 40.694 42.023 -1.329 RESID 7 (Y): H 8.014 8.014 8.588 -0.574 RESID 8 (C): N 117.450 117.450 122.879 -5.429 RESID 8 (C): HA 4.032 4.032 4.403 -0.371 RESID 8 (C): CA 52.871 52.871 58.470 -5.599 RESID 8 (C): CB 24.840 24.840 27.481 -2.641 RESID 8 (C): H 8.100 8.100 8.345 -0.245 RESID 9 (R): N 120.000 120.000 121.785 -1.785 RESID 9 (R): HA 3.935 3.935 4.686 -0.751 RESID 9 (R): CA 56.412 56.412 54.711 1.701 RESID 9 (R): CB 27.467 27.467 33.672 -6.205 RESID 9 (R): H 8.331 8.331 8.335 -0.004 RESID 10 (R): HA 4.036 4.036 4.011 0.025 RESID 10 (R): CA 55.596 55.596 58.383 -2.787 RESID 10 (R): CB 27.475 27.475 29.292 -1.817 RESID 10 (R): H 7.900 7.900 8.702 -0.802 RESID 11 (R): N 117.419 117.419 122.453 -5.034 RESID 11 (R): HA 3.994 3.994 4.627 -0.633 RESID 11 (R): CA 54.347 54.347 56.015 -1.668 RESID 11 (R): CB 27.475 27.475 30.203 -2.728 RESID 11 (R): H 7.957 7.957 8.746 -0.789 RESID 12 (F): HA 4.348 4.348 4.719 -0.371 RESID 12 (F): CA 58.491 58.491 57.150 1.341 RESID 12 (F): CB 36.982 36.982 40.164 -3.182 RESID 12 (F): H 8.138 8.138 8.194 -0.056 RESID 13 (C): N 119.944 119.944 125.087 -5.143 RESID 13 (C): HA 4.155 4.155 4.365 -0.210 RESID 13 (C): CB 24.426 24.426 28.645 -4.219 RESID 13 (C): H 8.047 8.047 8.464 -0.417 RESID 14 (V): HA 3.932 3.932 4.516 -0.584 RESID 14 (V): CA 61.054 61.054 62.114 -1.060 RESID 14 (V): CB 29.860 29.860 34.612 -4.752 RESID 14 (V): H 7.836 7.836 8.314 -0.478 RESID 15 (C): N 117.212 117.212 124.458 -7.246 RESID 15 (C): HA 4.275 4.275 4.813 -0.538 RESID 15 (C): CA 57.856 57.856 58.264 -0.408 RESID 15 (C): CB 25.187 25.187 30.328 -5.141 RESID 15 (C): H 8.045 8.045 8.267 -0.222 RESID 16 (V): HA 4.075 4.075 4.516 -0.441 RESID 16 (V): CA 59.486 59.486 60.857 -1.371 RESID 16 (V): CB 29.632 29.632 35.447 -5.815 RESID 16 (V): H 7.743 7.743 8.523 -0.780 RESID 17 (G): N 110.355 110.355 112.009 -1.654 RESID 17 (G): CA 42.780 42.780 44.722 -1.942 RESID 17 (G): H 8.001 8.001 8.375 -0.374 N HA C CA CB H RESID 3 (G): 0.173 ----- ----- -2.195 ----- -0.195 RESID 4 (G): 3.025 ----- ----- -1.117 ----- 0.938 RESID 5 (L): 1.548 -0.633 ----- 0.598 -6.080 0.069 RESID 6 (C): -3.541 0.028 ----- 0.300 -3.646 -0.127 RESID 7 (Y): -5.968 -0.438 ----- -0.062 -1.329 -0.574 RESID 8 (C): -5.429 -0.371 ----- -5.599 -2.641 -0.245 RESID 9 (R): -1.785 -0.751 ----- 1.701 -6.205 -0.004 RESID 10 (R): ----- 0.025 ----- -2.787 -1.817 -0.802 RESID 11 (R): -5.034 -0.633 ----- -1.668 -2.728 -0.789 RESID 12 (F): ----- -0.371 ----- 1.341 -3.182 -0.056 RESID 13 (C): -5.143 -0.210 ----- ----- -4.219 -0.417 RESID 14 (V): ----- -0.584 ----- -1.060 -4.752 -0.478 RESID 15 (C): -7.246 -0.538 ----- -0.408 -5.141 -0.222 RESID 16 (V): ----- -0.441 ----- -1.371 -5.815 -0.780 RESID 17 (G): -1.654 ----- ----- -1.942 ----- -0.374 DATA CS_STAT_INFO N RMS: 4.153 ppm Count: 12 Average Difference: 2.359 +/- 3.570 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 20 Average Difference: 0.320 +/- 0.253 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: 2.012 ppm Count: 16 Average Difference: 1.039 +/- 1.780 ppm DATA CS_STAT_INFO CB RMS: 4.272 ppm Count: 12 Average Difference: 3.963 +/- 1.666 ppm DATA CS_STAT_INFO HN RMS: 0.498 ppm Count: 16 Average Difference: 0.227 +/- 0.458 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.841 2.800 RESID 2 (G): CA 42.609 42.609 45.071 -2.462 RESID 2 (G): H 8.943 8.943 8.506 0.437 RESID 3 (G): N 108.976 108.976 108.212 0.764 RESID 3 (G): CA 42.733 42.733 45.356 -2.623 RESID 3 (G): H 8.482 8.482 8.350 0.132 RESID 4 (G): N 110.406 110.406 112.476 -2.070 RESID 4 (G): CA 43.706 43.706 44.578 -0.872 RESID 4 (G): H 8.824 8.824 8.119 0.705 RESID 5 (L): N 122.857 122.857 121.429 1.428 RESID 5 (L): HA 4.130 4.130 4.824 -0.694 RESID 5 (L): CA 54.437 54.437 54.097 0.340 RESID 5 (L): CB 39.029 39.029 46.021 -6.992 RESID 5 (L): H 8.661 8.661 8.601 0.060 RESID 6 (C): N 118.749 118.749 121.741 -2.992 RESID 6 (C): HA 4.642 4.642 4.688 -0.046 RESID 6 (C): CA 58.782 58.782 58.468 0.314 RESID 6 (C): CB 24.366 24.366 28.103 -3.737 RESID 6 (C): H 8.313 8.313 8.489 -0.176 RESID 7 (Y): N 120.140 120.140 125.595 -5.455 RESID 7 (Y): HA 4.233 4.233 4.600 -0.367 RESID 7 (Y): CA 57.821 57.821 58.681 -0.860 RESID 7 (Y): CB 40.694 40.694 41.188 -0.493 RESID 7 (Y): H 8.014 8.014 8.576 -0.562 RESID 8 (C): N 117.450 117.450 123.421 -5.971 RESID 8 (C): HA 4.032 4.032 4.471 -0.439 RESID 8 (C): CA 52.871 52.871 58.147 -5.276 RESID 8 (C): CB 24.840 24.840 27.571 -2.731 RESID 8 (C): H 8.100 8.100 7.982 0.118 RESID 9 (R): N 120.000 120.000 121.769 -1.769 RESID 9 (R): HA 3.935 3.935 4.710 -0.775 RESID 9 (R): CA 56.412 56.412 54.213 2.199 RESID 9 (R): CB 27.467 27.467 34.289 -6.822 RESID 9 (R): H 8.331 8.331 8.454 -0.123 RESID 10 (R): HA 4.036 4.036 4.008 0.028 RESID 10 (R): CA 55.596 55.596 58.360 -2.764 RESID 10 (R): CB 27.475 27.475 29.288 -1.812 RESID 10 (R): H 7.900 7.900 8.790 -0.890 RESID 11 (R): N 117.419 117.419 122.782 -5.363 RESID 11 (R): HA 3.994 3.994 4.635 -0.641 RESID 11 (R): CA 54.347 54.347 55.940 -1.593 RESID 11 (R): CB 27.475 27.475 30.594 -3.119 RESID 11 (R): H 7.957 7.957 8.702 -0.745 RESID 12 (F): HA 4.348 4.348 4.742 -0.394 RESID 12 (F): CA 58.491 58.491 57.291 1.200 RESID 12 (F): CB 36.982 36.982 40.346 -3.365 RESID 12 (F): H 8.138 8.138 8.163 -0.025 RESID 13 (C): N 119.944 119.944 123.560 -3.616 RESID 13 (C): HA 4.155 4.155 4.447 -0.292 RESID 13 (C): CB 24.426 24.426 29.280 -4.854 RESID 13 (C): H 8.047 8.047 8.443 -0.396 RESID 14 (V): HA 3.932 3.932 4.578 -0.646 RESID 14 (V): CA 61.054 61.054 62.120 -1.066 RESID 14 (V): CB 29.860 29.860 34.644 -4.784 RESID 14 (V): H 7.836 7.836 8.429 -0.593 RESID 15 (C): N 117.212 117.212 127.050 -9.838 RESID 15 (C): HA 4.275 4.275 5.327 -1.052 RESID 15 (C): CA 57.856 57.856 58.056 -0.200 RESID 15 (C): CB 25.187 25.187 30.280 -5.093 RESID 15 (C): H 8.045 8.045 8.152 -0.107 RESID 16 (V): HA 4.075 4.075 4.711 -0.636 RESID 16 (V): CA 59.486 59.486 59.684 -0.198 RESID 16 (V): CB 29.632 29.632 35.173 -5.541 RESID 16 (V): H 7.743 7.743 8.999 -1.256 RESID 17 (G): N 110.355 110.355 111.859 -1.504 RESID 17 (G): CA 42.780 42.780 45.094 -2.314 RESID 17 (G): H 8.001 8.001 8.598 -0.597 N HA C CA CB H RESID 3 (G): 0.764 ----- ----- -2.623 ----- 0.132 RESID 4 (G): -2.070 ----- ----- -0.872 ----- 0.705 RESID 5 (L): 1.428 -0.694 ----- 0.340 -6.992 0.060 RESID 6 (C): -2.992 -0.046 ----- 0.314 -3.737 -0.176 RESID 7 (Y): -5.455 -0.367 ----- -0.860 -0.493 -0.562 RESID 8 (C): -5.971 -0.439 ----- -5.276 -2.731 0.118 RESID 9 (R): -1.769 -0.775 ----- 2.199 -6.822 -0.123 RESID 10 (R): ----- 0.028 ----- -2.764 -1.812 -0.890 RESID 11 (R): -5.363 -0.641 ----- -1.593 -3.119 -0.745 RESID 12 (F): ----- -0.394 ----- 1.200 -3.365 -0.025 RESID 13 (C): -3.616 -0.292 ----- ----- -4.854 -0.396 RESID 14 (V): ----- -0.646 ----- -1.066 -4.784 -0.593 RESID 15 (C): -9.838 -1.052 ----- -0.200 -5.093 -0.107 RESID 16 (V): ----- -0.636 ----- -0.198 -5.541 -1.256 RESID 17 (G): -1.504 ----- ----- -2.314 ----- -0.597 DATA CS_STAT_INFO N RMS: 4.408 ppm Count: 12 Average Difference: 2.799 +/- 3.556 ppm DATA CS_STAT_INFO HA RMS: 0.482 ppm Count: 20 Average Difference: 0.360 +/- 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: 2.025 ppm Count: 16 Average Difference: 1.031 +/- 1.800 ppm DATA CS_STAT_INFO CB RMS: 4.514 ppm Count: 12 Average Difference: 4.112 +/- 1.945 ppm DATA CS_STAT_INFO HN RMS: 0.553 ppm Count: 16 Average Difference: 0.251 +/- 0.508 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.019 3.622 RESID 2 (G): CA 42.609 42.609 45.102 -2.494 RESID 2 (G): H 8.943 8.943 9.767 -0.824 RESID 3 (G): N 108.976 108.976 108.772 0.204 RESID 3 (G): CA 42.733 42.733 45.376 -2.643 RESID 3 (G): H 8.482 8.482 8.354 0.128 RESID 4 (G): N 110.406 110.406 108.527 1.879 RESID 4 (G): CA 43.706 43.706 44.794 -1.089 RESID 4 (G): H 8.824 8.824 8.215 0.609 RESID 5 (L): N 122.857 122.857 121.610 1.247 RESID 5 (L): HA 4.130 4.130 4.844 -0.714 RESID 5 (L): CA 54.437 54.437 54.461 -0.024 RESID 5 (L): CB 39.029 39.029 46.866 -7.837 RESID 5 (L): H 8.661 8.661 8.838 -0.177 RESID 6 (C): N 118.749 118.749 121.840 -3.091 RESID 6 (C): HA 4.642 4.642 4.792 -0.150 RESID 6 (C): CA 58.782 58.782 58.124 0.658 RESID 6 (C): CB 24.366 24.366 28.500 -4.134 RESID 6 (C): H 8.313 8.313 8.522 -0.209 RESID 7 (Y): N 120.140 120.140 125.616 -5.476 RESID 7 (Y): HA 4.233 4.233 4.616 -0.383 RESID 7 (Y): CA 57.821 57.821 58.651 -0.830 RESID 7 (Y): CB 40.694 40.694 41.235 -0.541 RESID 7 (Y): H 8.014 8.014 8.590 -0.576 RESID 8 (C): N 117.450 117.450 122.761 -5.311 RESID 8 (C): HA 4.032 4.032 4.423 -0.391 RESID 8 (C): CA 52.871 52.871 58.139 -5.268 RESID 8 (C): CB 24.840 24.840 27.938 -3.098 RESID 8 (C): H 8.100 8.100 8.122 -0.022 RESID 9 (R): N 120.000 120.000 121.397 -1.397 RESID 9 (R): HA 3.935 3.935 4.656 -0.721 RESID 9 (R): CA 56.412 56.412 54.867 1.546 RESID 9 (R): CB 27.467 27.467 33.498 -6.031 RESID 9 (R): H 8.331 8.331 8.365 -0.034 RESID 10 (R): HA 4.036 4.036 3.987 0.049 RESID 10 (R): CA 55.596 55.596 58.388 -2.792 RESID 10 (R): CB 27.475 27.475 29.341 -1.866 RESID 10 (R): H 7.900 7.900 8.707 -0.807 RESID 11 (R): N 117.419 117.419 122.787 -5.368 RESID 11 (R): HA 3.994 3.994 4.599 -0.605 RESID 11 (R): CA 54.347 54.347 55.975 -1.628 RESID 11 (R): CB 27.475 27.475 30.491 -3.017 RESID 11 (R): H 7.957 7.957 8.706 -0.749 RESID 12 (F): HA 4.348 4.348 4.746 -0.398 RESID 12 (F): CA 58.491 58.491 57.271 1.220 RESID 12 (F): CB 36.982 36.982 40.401 -3.419 RESID 12 (F): H 8.138 8.138 8.132 0.006 RESID 13 (C): N 119.944 119.944 125.188 -5.244 RESID 13 (C): HA 4.155 4.155 4.436 -0.281 RESID 13 (C): CB 24.426 24.426 29.208 -4.782 RESID 13 (C): H 8.047 8.047 8.549 -0.502 RESID 14 (V): HA 3.932 3.932 4.621 -0.689 RESID 14 (V): CA 61.054 61.054 62.078 -1.024 RESID 14 (V): CB 29.860 29.860 34.611 -4.751 RESID 14 (V): H 7.836 7.836 8.476 -0.640 RESID 15 (C): N 117.212 117.212 125.276 -8.064 RESID 15 (C): HA 4.275 4.275 5.050 -0.775 RESID 15 (C): CA 57.856 57.856 58.239 -0.383 RESID 15 (C): CB 25.187 25.187 30.369 -5.182 RESID 15 (C): H 8.045 8.045 8.262 -0.217 RESID 16 (V): HA 4.075 4.075 4.610 -0.535 RESID 16 (V): CA 59.486 59.486 61.215 -1.729 RESID 16 (V): CB 29.632 29.632 35.241 -5.609 RESID 16 (V): H 7.743 7.743 9.280 -1.537 RESID 17 (G): N 110.355 110.355 113.080 -2.725 RESID 17 (G): CA 42.780 42.780 44.674 -1.894 RESID 17 (G): H 8.001 8.001 8.385 -0.384 N HA C CA CB H RESID 3 (G): 0.204 ----- ----- -2.643 ----- 0.128 RESID 4 (G): 1.879 ----- ----- -1.089 ----- 0.609 RESID 5 (L): 1.247 -0.714 ----- -0.024 -7.837 -0.177 RESID 6 (C): -3.091 -0.150 ----- 0.658 -4.134 -0.209 RESID 7 (Y): -5.476 -0.383 ----- -0.830 -0.541 -0.576 RESID 8 (C): -5.311 -0.391 ----- -5.268 -3.098 -0.022 RESID 9 (R): -1.397 -0.721 ----- 1.546 -6.031 -0.034 RESID 10 (R): ----- 0.049 ----- -2.792 -1.866 -0.807 RESID 11 (R): -5.368 -0.605 ----- -1.628 -3.017 -0.749 RESID 12 (F): ----- -0.398 ----- 1.220 -3.419 0.006 RESID 13 (C): -5.244 -0.281 ----- ----- -4.782 -0.502 RESID 14 (V): ----- -0.689 ----- -1.024 -4.751 -0.640 RESID 15 (C): -8.064 -0.775 ----- -0.383 -5.182 -0.217 RESID 16 (V): ----- -0.535 ----- -1.729 -5.609 -1.537 RESID 17 (G): -2.725 ----- ----- -1.894 ----- -0.384 DATA CS_STAT_INFO N RMS: 4.250 ppm Count: 12 Average Difference: 2.477 +/- 3.607 ppm DATA CS_STAT_INFO HA RMS: 0.453 ppm Count: 20 Average Difference: 0.355 +/- 0.288 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: 2.023 ppm Count: 16 Average Difference: 1.168 +/- 1.706 ppm DATA CS_STAT_INFO CB RMS: 4.590 ppm Count: 12 Average Difference: 4.189 +/- 1.960 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 16 Average Difference: 0.371 +/- 0.497 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 109.715 1.926 RESID 2 (G): CA 42.609 42.609 44.914 -2.305 RESID 2 (G): H 8.943 8.943 8.248 0.695 RESID 3 (G): N 108.976 108.976 108.640 0.336 RESID 3 (G): CA 42.733 42.733 44.861 -2.128 RESID 3 (G): H 8.482 8.482 8.451 0.031 RESID 4 (G): N 110.406 110.406 112.330 -1.924 RESID 4 (G): CA 43.706 43.706 44.791 -1.085 RESID 4 (G): H 8.824 8.824 8.179 0.645 RESID 5 (L): N 122.857 122.857 121.181 1.676 RESID 5 (L): HA 4.130 4.130 4.768 -0.638 RESID 5 (L): CA 54.437 54.437 54.260 0.177 RESID 5 (L): CB 39.029 39.029 46.263 -7.234 RESID 5 (L): H 8.661 8.661 8.099 0.562 RESID 6 (C): N 118.749 118.749 121.302 -2.553 RESID 6 (C): HA 4.642 4.642 4.628 0.014 RESID 6 (C): CA 58.782 58.782 58.538 0.244 RESID 6 (C): CB 24.366 24.366 28.218 -3.852 RESID 6 (C): H 8.313 8.313 8.433 -0.120 RESID 7 (Y): N 120.140 120.140 125.695 -5.555 RESID 7 (Y): HA 4.233 4.233 4.609 -0.376 RESID 7 (Y): CA 57.821 57.821 58.625 -0.804 RESID 7 (Y): CB 40.694 40.694 41.179 -0.485 RESID 7 (Y): H 8.014 8.014 8.556 -0.542 RESID 8 (C): N 117.450 117.450 123.229 -5.779 RESID 8 (C): HA 4.032 4.032 4.432 -0.400 RESID 8 (C): CA 52.871 52.871 58.172 -5.301 RESID 8 (C): CB 24.840 24.840 27.466 -2.626 RESID 8 (C): H 8.100 8.100 7.933 0.167 RESID 9 (R): N 120.000 120.000 122.474 -2.474 RESID 9 (R): HA 3.935 3.935 4.672 -0.737 RESID 9 (R): CA 56.412 56.412 55.248 1.164 RESID 9 (R): CB 27.467 27.467 33.864 -6.397 RESID 9 (R): H 8.331 8.331 8.246 0.085 RESID 10 (R): HA 4.036 4.036 4.026 0.010 RESID 10 (R): CA 55.596 55.596 58.385 -2.789 RESID 10 (R): CB 27.475 27.475 29.252 -1.777 RESID 10 (R): H 7.900 7.900 8.794 -0.894 RESID 11 (R): N 117.419 117.419 122.451 -5.032 RESID 11 (R): HA 3.994 3.994 4.625 -0.631 RESID 11 (R): CA 54.347 54.347 56.043 -1.696 RESID 11 (R): CB 27.475 27.475 30.371 -2.896 RESID 11 (R): H 7.957 7.957 8.740 -0.783 RESID 12 (F): HA 4.348 4.348 4.707 -0.359 RESID 12 (F): CA 58.491 58.491 57.195 1.296 RESID 12 (F): CB 36.982 36.982 40.154 -3.171 RESID 12 (F): H 8.138 8.138 8.179 -0.041 RESID 13 (C): N 119.944 119.944 125.237 -5.293 RESID 13 (C): HA 4.155 4.155 4.397 -0.242 RESID 13 (C): CB 24.426 24.426 28.766 -4.340 RESID 13 (C): H 8.047 8.047 8.444 -0.397 RESID 14 (V): HA 3.932 3.932 4.492 -0.560 RESID 14 (V): CA 61.054 61.054 62.178 -1.124 RESID 14 (V): CB 29.860 29.860 34.620 -4.760 RESID 14 (V): H 7.836 7.836 8.337 -0.501 RESID 15 (C): N 117.212 117.212 126.071 -8.859 RESID 15 (C): HA 4.275 4.275 4.808 -0.533 RESID 15 (C): CA 57.856 57.856 58.269 -0.413 RESID 15 (C): CB 25.187 25.187 29.651 -4.464 RESID 15 (C): H 8.045 8.045 8.303 -0.258 RESID 16 (V): HA 4.075 4.075 4.586 -0.511 RESID 16 (V): CA 59.486 59.486 59.678 -0.192 RESID 16 (V): CB 29.632 29.632 35.186 -5.554 RESID 16 (V): H 7.743 7.743 8.753 -1.010 RESID 17 (G): N 110.355 110.355 111.049 -0.694 RESID 17 (G): CA 42.780 42.780 44.451 -1.671 RESID 17 (G): H 8.001 8.001 8.548 -0.547 N HA C CA CB H RESID 3 (G): 0.336 ----- ----- -2.128 ----- 0.031 RESID 4 (G): -1.924 ----- ----- -1.085 ----- 0.645 RESID 5 (L): 1.676 -0.638 ----- 0.177 -7.234 0.562 RESID 6 (C): -2.553 0.014 ----- 0.244 -3.852 -0.120 RESID 7 (Y): -5.555 -0.376 ----- -0.804 -0.485 -0.542 RESID 8 (C): -5.779 -0.400 ----- -5.301 -2.626 0.167 RESID 9 (R): -2.474 -0.737 ----- 1.164 -6.397 0.085 RESID 10 (R): ----- 0.010 ----- -2.789 -1.777 -0.894 RESID 11 (R): -5.032 -0.631 ----- -1.696 -2.896 -0.783 RESID 12 (F): ----- -0.359 ----- 1.296 -3.171 -0.041 RESID 13 (C): -5.293 -0.242 ----- ----- -4.340 -0.397 RESID 14 (V): ----- -0.560 ----- -1.124 -4.760 -0.501 RESID 15 (C): -8.859 -0.533 ----- -0.413 -4.464 -0.258 RESID 16 (V): ----- -0.511 ----- -0.192 -5.554 -1.010 RESID 17 (G): -0.694 ----- ----- -1.671 ----- -0.547 DATA CS_STAT_INFO N RMS: 4.277 ppm Count: 12 Average Difference: 2.852 +/- 3.329 ppm DATA CS_STAT_INFO HA RMS: 0.414 ppm Count: 20 Average Difference: 0.341 +/- 0.240 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.902 ppm Count: 16 Average Difference: 1.054 +/- 1.635 ppm DATA CS_STAT_INFO CB RMS: 4.369 ppm Count: 12 Average Difference: 3.963 +/- 1.922 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 16 Average Difference: 0.182 +/- 0.532 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.867 2.774 RESID 2 (G): CA 42.609 42.609 44.550 -1.941 RESID 2 (G): H 8.943 8.943 8.202 0.741 RESID 3 (G): N 108.976 108.976 107.683 1.293 RESID 3 (G): CA 42.733 42.733 44.795 -2.062 RESID 3 (G): H 8.482 8.482 8.470 0.012 RESID 4 (G): N 110.406 110.406 109.595 0.811 RESID 4 (G): CA 43.706 43.706 45.259 -1.553 RESID 4 (G): H 8.824 8.824 7.886 0.938 RESID 5 (L): N 122.857 122.857 121.613 1.244 RESID 5 (L): HA 4.130 4.130 4.846 -0.716 RESID 5 (L): CA 54.437 54.437 53.647 0.790 RESID 5 (L): CB 39.029 39.029 45.902 -6.873 RESID 5 (L): H 8.661 8.661 8.959 -0.298 RESID 6 (C): N 118.749 118.749 121.981 -3.232 RESID 6 (C): HA 4.642 4.642 4.672 -0.030 RESID 6 (C): CA 58.782 58.782 58.477 0.305 RESID 6 (C): CB 24.366 24.366 28.265 -3.899 RESID 6 (C): H 8.313 8.313 8.470 -0.157 RESID 7 (Y): N 120.140 120.140 125.728 -5.588 RESID 7 (Y): HA 4.233 4.233 4.619 -0.386 RESID 7 (Y): CA 57.821 57.821 58.592 -0.771 RESID 7 (Y): CB 40.694 40.694 41.168 -0.474 RESID 7 (Y): H 8.014 8.014 8.584 -0.570 RESID 8 (C): N 117.450 117.450 123.365 -5.915 RESID 8 (C): HA 4.032 4.032 4.500 -0.468 RESID 8 (C): CA 52.871 52.871 57.994 -5.123 RESID 8 (C): CB 24.840 24.840 28.140 -3.300 RESID 8 (C): H 8.100 8.100 8.472 -0.372 RESID 9 (R): N 120.000 120.000 122.794 -2.794 RESID 9 (R): HA 3.935 3.935 4.688 -0.753 RESID 9 (R): CA 56.412 56.412 54.382 2.030 RESID 9 (R): CB 27.467 27.467 32.868 -5.401 RESID 9 (R): H 8.331 8.331 8.336 -0.005 RESID 10 (R): HA 4.036 4.036 4.047 -0.011 RESID 10 (R): CA 55.596 55.596 58.309 -2.713 RESID 10 (R): CB 27.475 27.475 29.548 -2.073 RESID 10 (R): H 7.900 7.900 8.575 -0.675 RESID 11 (R): N 117.419 117.419 122.497 -5.078 RESID 11 (R): HA 3.994 3.994 4.632 -0.638 RESID 11 (R): CA 54.347 54.347 56.022 -1.675 RESID 11 (R): CB 27.475 27.475 30.305 -2.830 RESID 11 (R): H 7.957 7.957 8.745 -0.788 RESID 12 (F): HA 4.348 4.348 4.744 -0.396 RESID 12 (F): CA 58.491 58.491 57.293 1.198 RESID 12 (F): CB 36.982 36.982 40.342 -3.360 RESID 12 (F): H 8.138 8.138 8.138 0.000 RESID 13 (C): N 119.944 119.944 124.589 -4.645 RESID 13 (C): HA 4.155 4.155 4.539 -0.384 RESID 13 (C): CB 24.426 24.426 29.275 -4.849 RESID 13 (C): H 8.047 8.047 8.511 -0.464 RESID 14 (V): HA 3.932 3.932 4.621 -0.689 RESID 14 (V): CA 61.054 61.054 62.095 -1.041 RESID 14 (V): CB 29.860 29.860 34.639 -4.779 RESID 14 (V): H 7.836 7.836 8.486 -0.650 RESID 15 (C): N 117.212 117.212 126.167 -8.955 RESID 15 (C): HA 4.275 4.275 5.448 -1.173 RESID 15 (C): CA 57.856 57.856 58.165 -0.309 RESID 15 (C): CB 25.187 25.187 30.442 -5.255 RESID 15 (C): H 8.045 8.045 8.264 -0.219 RESID 16 (V): HA 4.075 4.075 4.634 -0.559 RESID 16 (V): CA 59.486 59.486 60.826 -1.340 RESID 16 (V): CB 29.632 29.632 35.319 -5.687 RESID 16 (V): H 7.743 7.743 9.063 -1.320 RESID 17 (G): N 110.355 110.355 112.183 -1.828 RESID 17 (G): CA 42.780 42.780 44.618 -1.838 RESID 17 (G): H 8.001 8.001 8.542 -0.541 N HA C CA CB H RESID 3 (G): 1.293 ----- ----- -2.062 ----- 0.012 RESID 4 (G): 0.811 ----- ----- -1.553 ----- 0.938 RESID 5 (L): 1.244 -0.716 ----- 0.790 -6.873 -0.298 RESID 6 (C): -3.232 -0.030 ----- 0.305 -3.899 -0.157 RESID 7 (Y): -5.588 -0.386 ----- -0.771 -0.474 -0.570 RESID 8 (C): -5.915 -0.468 ----- -5.123 -3.300 -0.372 RESID 9 (R): -2.794 -0.753 ----- 2.030 -5.401 -0.005 RESID 10 (R): ----- -0.011 ----- -2.713 -2.073 -0.675 RESID 11 (R): -5.078 -0.638 ----- -1.675 -2.830 -0.788 RESID 12 (F): ----- -0.396 ----- 1.198 -3.360 0.000 RESID 13 (C): -4.645 -0.384 ----- ----- -4.849 -0.464 RESID 14 (V): ----- -0.689 ----- -1.041 -4.779 -0.650 RESID 15 (C): -8.955 -1.173 ----- -0.309 -5.255 -0.219 RESID 16 (V): ----- -0.559 ----- -1.340 -5.687 -1.320 RESID 17 (G): -1.828 ----- ----- -1.838 ----- -0.541 DATA CS_STAT_INFO N RMS: 4.349 ppm Count: 12 Average Difference: 2.659 +/- 3.594 ppm DATA CS_STAT_INFO HA RMS: 0.502 ppm Count: 20 Average Difference: 0.351 +/- 0.368 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.939 ppm Count: 16 Average Difference: 1.023 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 4.403 ppm Count: 12 Average Difference: 4.065 +/- 1.767 ppm DATA CS_STAT_INFO HN RMS: 0.602 ppm Count: 16 Average Difference: 0.273 +/- 0.554 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.757 2.884 RESID 2 (G): CA 42.609 42.609 44.339 -1.730 RESID 2 (G): H 8.943 8.943 8.311 0.632 RESID 3 (G): N 108.976 108.976 111.148 -2.172 RESID 3 (G): CA 42.733 42.733 45.150 -2.417 RESID 3 (G): H 8.482 8.482 8.517 -0.035 RESID 4 (G): N 110.406 110.406 108.883 1.523 RESID 4 (G): CA 43.706 43.706 44.775 -1.069 RESID 4 (G): H 8.824 8.824 8.073 0.751 RESID 5 (L): N 122.857 122.857 121.174 1.683 RESID 5 (L): HA 4.130 4.130 4.763 -0.633 RESID 5 (L): CA 54.437 54.437 54.646 -0.209 RESID 5 (L): CB 39.029 39.029 44.858 -5.829 RESID 5 (L): H 8.661 8.661 8.264 0.397 RESID 6 (C): N 118.749 118.749 121.881 -3.132 RESID 6 (C): HA 4.642 4.642 4.556 0.086 RESID 6 (C): CA 58.782 58.782 58.420 0.362 RESID 6 (C): CB 24.366 24.366 28.171 -3.805 RESID 6 (C): H 8.313 8.313 8.358 -0.045 RESID 7 (Y): N 120.140 120.140 125.523 -5.383 RESID 7 (Y): HA 4.233 4.233 4.608 -0.375 RESID 7 (Y): CA 57.821 57.821 58.461 -0.639 RESID 7 (Y): CB 40.694 40.694 41.294 -0.600 RESID 7 (Y): H 8.014 8.014 8.527 -0.513 RESID 8 (C): N 117.450 117.450 123.684 -6.234 RESID 8 (C): HA 4.032 4.032 4.462 -0.430 RESID 8 (C): CA 52.871 52.871 58.281 -5.410 RESID 8 (C): CB 24.840 24.840 27.738 -2.898 RESID 8 (C): H 8.100 8.100 8.294 -0.194 RESID 9 (R): N 120.000 120.000 122.215 -2.215 RESID 9 (R): HA 3.935 3.935 4.664 -0.729 RESID 9 (R): CA 56.412 56.412 54.163 2.249 RESID 9 (R): CB 27.467 27.467 32.877 -5.410 RESID 9 (R): H 8.331 8.331 8.313 0.018 RESID 10 (R): HA 4.036 4.036 3.936 0.100 RESID 10 (R): CA 55.596 55.596 58.400 -2.804 RESID 10 (R): CB 27.475 27.475 29.140 -1.665 RESID 10 (R): H 7.900 7.900 8.842 -0.942 RESID 11 (R): N 117.419 117.419 123.124 -5.705 RESID 11 (R): HA 3.994 3.994 4.564 -0.570 RESID 11 (R): CA 54.347 54.347 56.255 -1.908 RESID 11 (R): CB 27.475 27.475 30.106 -2.631 RESID 11 (R): H 7.957 7.957 8.667 -0.710 RESID 12 (F): HA 4.348 4.348 4.728 -0.380 RESID 12 (F): CA 58.491 58.491 57.206 1.285 RESID 12 (F): CB 36.982 36.982 40.349 -3.367 RESID 12 (F): H 8.138 8.138 8.000 0.138 RESID 13 (C): N 119.944 119.944 124.850 -4.906 RESID 13 (C): HA 4.155 4.155 4.460 -0.305 RESID 13 (C): CB 24.426 24.426 29.229 -4.803 RESID 13 (C): H 8.047 8.047 8.527 -0.480 RESID 14 (V): HA 3.932 3.932 4.559 -0.627 RESID 14 (V): CA 61.054 61.054 62.210 -1.156 RESID 14 (V): CB 29.860 29.860 34.620 -4.761 RESID 14 (V): H 7.836 7.836 8.446 -0.610 RESID 15 (C): N 117.212 117.212 126.204 -8.992 RESID 15 (C): HA 4.275 4.275 4.837 -0.562 RESID 15 (C): CA 57.856 57.856 58.219 -0.363 RESID 15 (C): CB 25.187 25.187 29.948 -4.761 RESID 15 (C): H 8.045 8.045 8.361 -0.316 RESID 16 (V): HA 4.075 4.075 4.663 -0.588 RESID 16 (V): CA 59.486 59.486 59.936 -0.450 RESID 16 (V): CB 29.632 29.632 35.533 -5.901 RESID 16 (V): H 7.743 7.743 8.658 -0.915 RESID 17 (G): N 110.355 110.355 111.240 -0.885 RESID 17 (G): CA 42.780 42.780 44.701 -1.921 RESID 17 (G): H 8.001 8.001 8.559 -0.558 N HA C CA CB H RESID 3 (G): -2.172 ----- ----- -2.417 ----- -0.035 RESID 4 (G): 1.523 ----- ----- -1.069 ----- 0.751 RESID 5 (L): 1.683 -0.633 ----- -0.209 -5.829 0.397 RESID 6 (C): -3.132 0.086 ----- 0.362 -3.805 -0.045 RESID 7 (Y): -5.383 -0.375 ----- -0.639 -0.600 -0.513 RESID 8 (C): -6.234 -0.430 ----- -5.410 -2.898 -0.194 RESID 9 (R): -2.215 -0.729 ----- 2.249 -5.410 0.018 RESID 10 (R): ----- 0.100 ----- -2.804 -1.665 -0.942 RESID 11 (R): -5.705 -0.570 ----- -1.908 -2.631 -0.710 RESID 12 (F): ----- -0.380 ----- 1.285 -3.367 0.138 RESID 13 (C): -4.906 -0.305 ----- ----- -4.803 -0.480 RESID 14 (V): ----- -0.627 ----- -1.156 -4.761 -0.610 RESID 15 (C): -8.992 -0.562 ----- -0.363 -4.761 -0.316 RESID 16 (V): ----- -0.588 ----- -0.450 -5.901 -0.915 RESID 17 (G): -0.885 ----- ----- -1.921 ----- -0.558 DATA CS_STAT_INFO N RMS: 4.463 ppm Count: 12 Average Difference: 2.795 +/- 3.634 ppm DATA CS_STAT_INFO HA RMS: 0.451 ppm Count: 20 Average Difference: 0.290 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.991 ppm Count: 16 Average Difference: 1.026 +/- 1.763 ppm DATA CS_STAT_INFO CB RMS: 4.191 ppm Count: 12 Average Difference: 3.869 +/- 1.681 ppm DATA CS_STAT_INFO HN RMS: 0.541 ppm Count: 16 Average Difference: 0.211 +/- 0.515 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.549 3.092 RESID 2 (G): CA 42.609 42.609 44.432 -1.823 RESID 2 (G): H 8.943 8.943 8.225 0.718 RESID 3 (G): N 108.976 108.976 108.825 0.151 RESID 3 (G): CA 42.733 42.733 45.200 -2.467 RESID 3 (G): H 8.482 8.482 8.426 0.056 RESID 4 (G): N 110.406 110.406 109.317 1.089 RESID 4 (G): CA 43.706 43.706 45.070 -1.364 RESID 4 (G): H 8.824 8.824 8.263 0.561 RESID 5 (L): N 122.857 122.857 122.724 0.133 RESID 5 (L): HA 4.130 4.130 4.699 -0.569 RESID 5 (L): CA 54.437 54.437 54.190 0.247 RESID 5 (L): CB 39.029 39.029 45.645 -6.616 RESID 5 (L): H 8.661 8.661 8.307 0.354 RESID 6 (C): N 118.749 118.749 121.720 -2.971 RESID 6 (C): HA 4.642 4.642 4.589 0.053 RESID 6 (C): CA 58.782 58.782 58.534 0.248 RESID 6 (C): CB 24.366 24.366 28.303 -3.937 RESID 6 (C): H 8.313 8.313 8.429 -0.116 RESID 7 (Y): N 120.140 120.140 125.421 -5.281 RESID 7 (Y): HA 4.233 4.233 4.603 -0.370 RESID 7 (Y): CA 57.821 57.821 58.483 -0.662 RESID 7 (Y): CB 40.694 40.694 41.334 -0.640 RESID 7 (Y): H 8.014 8.014 8.501 -0.487 RESID 8 (C): N 117.450 117.450 122.937 -5.487 RESID 8 (C): HA 4.032 4.032 4.407 -0.375 RESID 8 (C): CA 52.871 52.871 58.375 -5.504 RESID 8 (C): CB 24.840 24.840 27.314 -2.474 RESID 8 (C): H 8.100 8.100 8.133 -0.033 RESID 9 (R): N 120.000 120.000 122.264 -2.264 RESID 9 (R): HA 3.935 3.935 4.707 -0.772 RESID 9 (R): CA 56.412 56.412 54.256 2.156 RESID 9 (R): CB 27.467 27.467 33.556 -6.089 RESID 9 (R): H 8.331 8.331 8.299 0.032 RESID 10 (R): HA 4.036 4.036 4.013 0.023 RESID 10 (R): CA 55.596 55.596 58.403 -2.807 RESID 10 (R): CB 27.475 27.475 29.233 -1.758 RESID 10 (R): H 7.900 7.900 8.698 -0.798 RESID 11 (R): N 117.419 117.419 122.458 -5.039 RESID 11 (R): HA 3.994 3.994 4.629 -0.635 RESID 11 (R): CA 54.347 54.347 55.951 -1.604 RESID 11 (R): CB 27.475 27.475 30.127 -2.651 RESID 11 (R): H 7.957 7.957 8.745 -0.788 RESID 12 (F): HA 4.348 4.348 4.720 -0.372 RESID 12 (F): CA 58.491 58.491 57.196 1.296 RESID 12 (F): CB 36.982 36.982 40.200 -3.218 RESID 12 (F): H 8.138 8.138 8.185 -0.047 RESID 13 (C): N 119.944 119.944 125.119 -5.175 RESID 13 (C): HA 4.155 4.155 4.386 -0.231 RESID 13 (C): CB 24.426 24.426 28.764 -4.338 RESID 13 (C): H 8.047 8.047 8.462 -0.415 RESID 14 (V): HA 3.932 3.932 4.501 -0.569 RESID 14 (V): CA 61.054 61.054 62.284 -1.230 RESID 14 (V): CB 29.860 29.860 34.619 -4.759 RESID 14 (V): H 7.836 7.836 8.311 -0.475 RESID 15 (C): N 117.212 117.212 125.677 -8.465 RESID 15 (C): HA 4.275 4.275 4.803 -0.528 RESID 15 (C): CA 57.856 57.856 58.197 -0.341 RESID 15 (C): CB 25.187 25.187 30.385 -5.198 RESID 15 (C): H 8.045 8.045 8.279 -0.234 RESID 16 (V): HA 4.075 4.075 4.614 -0.539 RESID 16 (V): CA 59.486 59.486 59.658 -0.172 RESID 16 (V): CB 29.632 29.632 35.073 -5.441 RESID 16 (V): H 7.743 7.743 8.850 -1.107 RESID 17 (G): N 110.355 110.355 110.796 -0.441 RESID 17 (G): CA 42.780 42.780 44.355 -1.575 RESID 17 (G): H 8.001 8.001 8.537 -0.536 N HA C CA CB H RESID 3 (G): 0.151 ----- ----- -2.467 ----- 0.056 RESID 4 (G): 1.089 ----- ----- -1.364 ----- 0.561 RESID 5 (L): 0.133 -0.569 ----- 0.247 -6.616 0.354 RESID 6 (C): -2.971 0.053 ----- 0.248 -3.937 -0.116 RESID 7 (Y): -5.281 -0.370 ----- -0.662 -0.640 -0.487 RESID 8 (C): -5.487 -0.375 ----- -5.504 -2.474 -0.033 RESID 9 (R): -2.264 -0.772 ----- 2.156 -6.089 0.032 RESID 10 (R): ----- 0.023 ----- -2.807 -1.758 -0.798 RESID 11 (R): -5.039 -0.635 ----- -1.604 -2.651 -0.788 RESID 12 (F): ----- -0.372 ----- 1.296 -3.218 -0.047 RESID 13 (C): -5.175 -0.231 ----- ----- -4.338 -0.415 RESID 14 (V): ----- -0.569 ----- -1.230 -4.759 -0.475 RESID 15 (C): -8.465 -0.528 ----- -0.341 -5.198 -0.234 RESID 16 (V): ----- -0.539 ----- -0.172 -5.441 -1.107 RESID 17 (G): -0.441 ----- ----- -1.575 ----- -0.536 DATA CS_STAT_INFO N RMS: 4.151 ppm Count: 12 Average Difference: 2.555 +/- 3.417 ppm DATA CS_STAT_INFO HA RMS: 0.408 ppm Count: 20 Average Difference: 0.285 +/- 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: 1.986 ppm Count: 16 Average Difference: 0.989 +/- 1.778 ppm DATA CS_STAT_INFO CB RMS: 4.296 ppm Count: 12 Average Difference: 3.927 +/- 1.820 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 16 Average Difference: 0.207 +/- 0.500 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.375 3.266 RESID 2 (G): CA 42.609 42.609 45.062 -2.454 RESID 2 (G): H 8.943 8.943 8.611 0.332 RESID 3 (G): N 108.976 108.976 108.087 0.889 RESID 3 (G): CA 42.733 42.733 45.806 -3.073 RESID 3 (G): H 8.482 8.482 8.466 0.016 RESID 4 (G): N 110.406 110.406 108.381 2.025 RESID 4 (G): CA 43.706 43.706 44.663 -0.957 RESID 4 (G): H 8.824 8.824 7.982 0.842 RESID 5 (L): N 122.857 122.857 121.287 1.570 RESID 5 (L): HA 4.130 4.130 4.857 -0.727 RESID 5 (L): CA 54.437 54.437 53.967 0.470 RESID 5 (L): CB 39.029 39.029 46.505 -7.476 RESID 5 (L): H 8.661 8.661 8.967 -0.306 RESID 6 (C): N 118.749 118.749 122.201 -3.452 RESID 6 (C): HA 4.642 4.642 4.964 -0.322 RESID 6 (C): CA 58.782 58.782 58.219 0.563 RESID 6 (C): CB 24.366 24.366 27.816 -3.450 RESID 6 (C): H 8.313 8.313 8.606 -0.293 RESID 7 (Y): N 120.140 120.140 126.567 -6.427 RESID 7 (Y): HA 4.233 4.233 4.658 -0.425 RESID 7 (Y): CA 57.821 57.821 58.000 -0.179 RESID 7 (Y): CB 40.694 40.694 42.153 -1.459 RESID 7 (Y): H 8.014 8.014 8.541 -0.527 RESID 8 (C): N 117.450 117.450 123.346 -5.896 RESID 8 (C): HA 4.032 4.032 4.465 -0.433 RESID 8 (C): CA 52.871 52.871 58.299 -5.428 RESID 8 (C): CB 24.840 24.840 26.938 -2.098 RESID 8 (C): H 8.100 8.100 8.288 -0.188 RESID 9 (R): N 120.000 120.000 122.973 -2.973 RESID 9 (R): HA 3.935 3.935 4.712 -0.777 RESID 9 (R): CA 56.412 56.412 54.120 2.292 RESID 9 (R): CB 27.467 27.467 33.376 -5.909 RESID 9 (R): H 8.331 8.331 8.421 -0.090 RESID 10 (R): HA 4.036 4.036 3.993 0.043 RESID 10 (R): CA 55.596 55.596 58.381 -2.785 RESID 10 (R): CB 27.475 27.475 29.331 -1.856 RESID 10 (R): H 7.900 7.900 8.667 -0.767 RESID 11 (R): N 117.419 117.419 122.945 -5.526 RESID 11 (R): HA 3.994 3.994 4.636 -0.642 RESID 11 (R): CA 54.347 54.347 55.957 -1.610 RESID 11 (R): CB 27.475 27.475 30.525 -3.050 RESID 11 (R): H 7.957 7.957 8.706 -0.749 RESID 12 (F): HA 4.348 4.348 4.747 -0.399 RESID 12 (F): CA 58.491 58.491 57.280 1.211 RESID 12 (F): CB 36.982 36.982 40.406 -3.424 RESID 12 (F): H 8.138 8.138 8.105 0.033 RESID 13 (C): N 119.944 119.944 123.167 -3.223 RESID 13 (C): HA 4.155 4.155 4.483 -0.328 RESID 13 (C): CB 24.426 24.426 29.367 -4.941 RESID 13 (C): H 8.047 8.047 8.427 -0.380 RESID 14 (V): HA 3.932 3.932 4.591 -0.659 RESID 14 (V): CA 61.054 61.054 62.086 -1.032 RESID 14 (V): CB 29.860 29.860 34.623 -4.763 RESID 14 (V): H 7.836 7.836 8.429 -0.593 RESID 15 (C): N 117.212 117.212 125.177 -7.965 RESID 15 (C): HA 4.275 4.275 5.034 -0.759 RESID 15 (C): CA 57.856 57.856 58.214 -0.358 RESID 15 (C): CB 25.187 25.187 30.436 -5.249 RESID 15 (C): H 8.045 8.045 8.259 -0.214 RESID 16 (V): HA 4.075 4.075 4.658 -0.583 RESID 16 (V): CA 59.486 59.486 60.783 -1.297 RESID 16 (V): CB 29.632 29.632 35.236 -5.604 RESID 16 (V): H 7.743 7.743 9.250 -1.507 RESID 17 (G): N 110.355 110.355 112.749 -2.394 RESID 17 (G): CA 42.780 42.780 44.564 -1.784 RESID 17 (G): H 8.001 8.001 8.539 -0.538 N HA C CA CB H RESID 3 (G): 0.889 ----- ----- -3.073 ----- 0.016 RESID 4 (G): 2.025 ----- ----- -0.957 ----- 0.842 RESID 5 (L): 1.570 -0.727 ----- 0.470 -7.476 -0.306 RESID 6 (C): -3.452 -0.322 ----- 0.563 -3.450 -0.293 RESID 7 (Y): -6.427 -0.425 ----- -0.179 -1.459 -0.527 RESID 8 (C): -5.896 -0.433 ----- -5.428 -2.098 -0.188 RESID 9 (R): -2.973 -0.777 ----- 2.292 -5.909 -0.090 RESID 10 (R): ----- 0.043 ----- -2.785 -1.856 -0.767 RESID 11 (R): -5.526 -0.642 ----- -1.610 -3.050 -0.749 RESID 12 (F): ----- -0.399 ----- 1.211 -3.424 0.033 RESID 13 (C): -3.223 -0.328 ----- ----- -4.941 -0.380 RESID 14 (V): ----- -0.659 ----- -1.032 -4.763 -0.593 RESID 15 (C): -7.965 -0.759 ----- -0.358 -5.249 -0.214 RESID 16 (V): ----- -0.583 ----- -1.297 -5.604 -1.507 RESID 17 (G): -2.394 ----- ----- -1.784 ----- -0.538 DATA CS_STAT_INFO N RMS: 4.330 ppm Count: 12 Average Difference: 2.509 +/- 3.686 ppm DATA CS_STAT_INFO HA RMS: 0.458 ppm Count: 20 Average Difference: 0.392 +/- 0.243 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: 2.086 ppm Count: 16 Average Difference: 1.046 +/- 1.864 ppm DATA CS_STAT_INFO CB RMS: 4.470 ppm Count: 12 Average Difference: 4.107 +/- 1.844 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 16 Average Difference: 0.308 +/- 0.520 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 107.130 4.511 RESID 2 (G): CA 42.609 42.609 45.219 -2.611 RESID 2 (G): H 8.943 8.943 9.931 -0.988 RESID 3 (G): N 108.976 108.976 107.659 1.317 RESID 3 (G): CA 42.733 42.733 44.812 -2.079 RESID 3 (G): H 8.482 8.482 8.321 0.161 RESID 4 (G): N 110.406 110.406 107.926 2.480 RESID 4 (G): CA 43.706 43.706 44.979 -1.273 RESID 4 (G): H 8.824 8.824 8.435 0.389 RESID 5 (L): N 122.857 122.857 123.676 -0.819 RESID 5 (L): HA 4.130 4.130 4.756 -0.626 RESID 5 (L): CA 54.437 54.437 54.485 -0.048 RESID 5 (L): CB 39.029 39.029 47.024 -7.995 RESID 5 (L): H 8.661 8.661 8.999 -0.338 RESID 6 (C): N 118.749 118.749 122.129 -3.380 RESID 6 (C): HA 4.642 4.642 4.778 -0.136 RESID 6 (C): CA 58.782 58.782 58.415 0.367 RESID 6 (C): CB 24.366 24.366 28.070 -3.704 RESID 6 (C): H 8.313 8.313 8.530 -0.217 RESID 7 (Y): N 120.140 120.140 125.878 -5.738 RESID 7 (Y): HA 4.233 4.233 4.614 -0.381 RESID 7 (Y): CA 57.821 57.821 58.473 -0.652 RESID 7 (Y): CB 40.694 40.694 41.370 -0.676 RESID 7 (Y): H 8.014 8.014 8.598 -0.584 RESID 8 (C): N 117.450 117.450 122.820 -5.370 RESID 8 (C): HA 4.032 4.032 4.354 -0.322 RESID 8 (C): CA 52.871 52.871 58.184 -5.313 RESID 8 (C): CB 24.840 24.840 27.170 -2.330 RESID 8 (C): H 8.100 8.100 7.928 0.172 RESID 9 (R): N 120.000 120.000 122.392 -2.392 RESID 9 (R): HA 3.935 3.935 4.695 -0.760 RESID 9 (R): CA 56.412 56.412 54.781 1.631 RESID 9 (R): CB 27.467 27.467 33.594 -6.127 RESID 9 (R): H 8.331 8.331 8.468 -0.137 RESID 10 (R): HA 4.036 4.036 3.997 0.039 RESID 10 (R): CA 55.596 55.596 58.389 -2.793 RESID 10 (R): CB 27.475 27.475 29.326 -1.851 RESID 10 (R): H 7.900 7.900 8.720 -0.820 RESID 11 (R): N 117.419 117.419 122.922 -5.503 RESID 11 (R): HA 3.994 3.994 4.618 -0.624 RESID 11 (R): CA 54.347 54.347 55.969 -1.622 RESID 11 (R): CB 27.475 27.475 30.500 -3.025 RESID 11 (R): H 7.957 7.957 8.705 -0.748 RESID 12 (F): HA 4.348 4.348 4.712 -0.364 RESID 12 (F): CA 58.491 58.491 57.250 1.241 RESID 12 (F): CB 36.982 36.982 40.238 -3.256 RESID 12 (F): H 8.138 8.138 8.126 0.012 RESID 13 (C): N 119.944 119.944 124.795 -4.851 RESID 13 (C): HA 4.155 4.155 4.421 -0.266 RESID 13 (C): CB 24.426 24.426 29.041 -4.615 RESID 13 (C): H 8.047 8.047 8.458 -0.411 RESID 14 (V): HA 3.932 3.932 4.528 -0.596 RESID 14 (V): CA 61.054 61.054 62.120 -1.067 RESID 14 (V): CB 29.860 29.860 34.533 -4.673 RESID 14 (V): H 7.836 7.836 8.361 -0.525 RESID 15 (C): N 117.212 117.212 124.476 -7.264 RESID 15 (C): HA 4.275 4.275 4.968 -0.693 RESID 15 (C): CA 57.856 57.856 58.225 -0.369 RESID 15 (C): CB 25.187 25.187 30.131 -4.944 RESID 15 (C): H 8.045 8.045 8.230 -0.185 RESID 16 (V): HA 4.075 4.075 4.567 -0.492 RESID 16 (V): CA 59.486 59.486 61.335 -1.849 RESID 16 (V): CB 29.632 29.632 35.398 -5.766 RESID 16 (V): H 7.743 7.743 9.124 -1.381 RESID 17 (G): N 110.355 110.355 112.029 -1.674 RESID 17 (G): CA 42.780 42.780 44.329 -1.549 RESID 17 (G): H 8.001 8.001 8.366 -0.365 N HA C CA CB H RESID 3 (G): 1.317 ----- ----- -2.079 ----- 0.161 RESID 4 (G): 2.480 ----- ----- -1.273 ----- 0.389 RESID 5 (L): -0.819 -0.626 ----- -0.048 -7.995 -0.338 RESID 6 (C): -3.380 -0.136 ----- 0.367 -3.704 -0.217 RESID 7 (Y): -5.738 -0.381 ----- -0.652 -0.676 -0.584 RESID 8 (C): -5.370 -0.322 ----- -5.313 -2.330 0.172 RESID 9 (R): -2.392 -0.760 ----- 1.631 -6.127 -0.137 RESID 10 (R): ----- 0.039 ----- -2.793 -1.851 -0.820 RESID 11 (R): -5.503 -0.624 ----- -1.622 -3.025 -0.748 RESID 12 (F): ----- -0.364 ----- 1.241 -3.256 0.012 RESID 13 (C): -4.851 -0.266 ----- ----- -4.615 -0.411 RESID 14 (V): ----- -0.596 ----- -1.067 -4.673 -0.525 RESID 15 (C): -7.264 -0.693 ----- -0.369 -4.944 -0.185 RESID 16 (V): ----- -0.492 ----- -1.849 -5.766 -1.381 RESID 17 (G): -1.674 ----- ----- -1.549 ----- -0.365 DATA CS_STAT_INFO N RMS: 4.254 ppm Count: 12 Average Difference: 2.390 +/- 3.676 ppm DATA CS_STAT_INFO HA RMS: 0.460 ppm Count: 20 Average Difference: 0.364 +/- 0.289 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.990 ppm Count: 16 Average Difference: 1.142 +/- 1.683 ppm DATA CS_STAT_INFO CB RMS: 4.519 ppm Count: 12 Average Difference: 4.080 +/- 2.029 ppm DATA CS_STAT_INFO HN RMS: 0.584 ppm Count: 16 Average Difference: 0.373 +/- 0.464 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 109.226 2.415 RESID 2 (G): CA 42.609 42.609 44.831 -2.222 RESID 2 (G): H 8.943 8.943 8.206 0.737 RESID 3 (G): N 108.976 108.976 107.394 1.582 RESID 3 (G): CA 42.733 42.733 44.783 -2.050 RESID 3 (G): H 8.482 8.482 8.337 0.145 RESID 4 (G): N 110.406 110.406 111.966 -1.560 RESID 4 (G): CA 43.706 43.706 44.788 -1.083 RESID 4 (G): H 8.824 8.824 8.286 0.538 RESID 5 (L): N 122.857 122.857 121.747 1.110 RESID 5 (L): HA 4.130 4.130 4.856 -0.726 RESID 5 (L): CA 54.437 54.437 54.431 0.006 RESID 5 (L): CB 39.029 39.029 46.728 -7.699 RESID 5 (L): H 8.661 8.661 8.827 -0.166 RESID 6 (C): N 118.749 118.749 121.899 -3.150 RESID 6 (C): HA 4.642 4.642 4.744 -0.102 RESID 6 (C): CA 58.782 58.782 58.499 0.283 RESID 6 (C): CB 24.366 24.366 28.209 -3.843 RESID 6 (C): H 8.313 8.313 8.516 -0.203 RESID 7 (Y): N 120.140 120.140 125.728 -5.588 RESID 7 (Y): HA 4.233 4.233 4.612 -0.379 RESID 7 (Y): CA 57.821 57.821 58.665 -0.844 RESID 7 (Y): CB 40.694 40.694 41.245 -0.551 RESID 7 (Y): H 8.014 8.014 8.613 -0.599 RESID 8 (C): N 117.450 117.450 123.582 -6.132 RESID 8 (C): HA 4.032 4.032 4.489 -0.457 RESID 8 (C): CA 52.871 52.871 58.136 -5.265 RESID 8 (C): CB 24.840 24.840 27.329 -2.489 RESID 8 (C): H 8.100 8.100 8.348 -0.248 RESID 9 (R): N 120.000 120.000 123.547 -3.547 RESID 9 (R): HA 3.935 3.935 4.713 -0.778 RESID 9 (R): CA 56.412 56.412 55.197 1.215 RESID 9 (R): CB 27.467 27.467 33.490 -6.024 RESID 9 (R): H 8.331 8.331 8.149 0.182 RESID 10 (R): HA 4.036 4.036 4.077 -0.041 RESID 10 (R): CA 55.596 55.596 58.342 -2.746 RESID 10 (R): CB 27.475 27.475 29.544 -2.070 RESID 10 (R): H 7.900 7.900 8.682 -0.782 RESID 11 (R): N 117.419 117.419 122.739 -5.320 RESID 11 (R): HA 3.994 3.994 4.630 -0.636 RESID 11 (R): CA 54.347 54.347 55.948 -1.601 RESID 11 (R): CB 27.475 27.475 30.568 -3.093 RESID 11 (R): H 7.957 7.957 8.753 -0.796 RESID 12 (F): HA 4.348 4.348 4.702 -0.354 RESID 12 (F): CA 58.491 58.491 57.365 1.126 RESID 12 (F): CB 36.982 36.982 39.960 -2.978 RESID 12 (F): H 8.138 8.138 8.125 0.013 RESID 13 (C): N 119.944 119.944 125.109 -5.165 RESID 13 (C): HA 4.155 4.155 4.501 -0.346 RESID 13 (C): CB 24.426 24.426 28.724 -4.298 RESID 13 (C): H 8.047 8.047 8.485 -0.438 RESID 14 (V): HA 3.932 3.932 4.573 -0.641 RESID 14 (V): CA 61.054 61.054 62.175 -1.121 RESID 14 (V): CB 29.860 29.860 34.644 -4.784 RESID 14 (V): H 7.836 7.836 8.409 -0.573 RESID 15 (C): N 117.212 117.212 125.228 -8.016 RESID 15 (C): HA 4.275 4.275 4.941 -0.666 RESID 15 (C): CA 57.856 57.856 58.334 -0.478 RESID 15 (C): CB 25.187 25.187 30.399 -5.212 RESID 15 (C): H 8.045 8.045 8.241 -0.196 RESID 16 (V): HA 4.075 4.075 4.671 -0.596 RESID 16 (V): CA 59.486 59.486 60.714 -1.228 RESID 16 (V): CB 29.632 29.632 35.267 -5.635 RESID 16 (V): H 7.743 7.743 9.091 -1.348 RESID 17 (G): N 110.355 110.355 111.909 -1.554 RESID 17 (G): CA 42.780 42.780 45.113 -2.333 RESID 17 (G): H 8.001 8.001 8.480 -0.479 N HA C CA CB H RESID 3 (G): 1.582 ----- ----- -2.050 ----- 0.145 RESID 4 (G): -1.560 ----- ----- -1.083 ----- 0.538 RESID 5 (L): 1.110 -0.726 ----- 0.006 -7.699 -0.166 RESID 6 (C): -3.150 -0.102 ----- 0.283 -3.843 -0.203 RESID 7 (Y): -5.588 -0.379 ----- -0.844 -0.551 -0.599 RESID 8 (C): -6.132 -0.457 ----- -5.265 -2.489 -0.248 RESID 9 (R): -3.547 -0.778 ----- 1.215 -6.024 0.182 RESID 10 (R): ----- -0.041 ----- -2.746 -2.070 -0.782 RESID 11 (R): -5.320 -0.636 ----- -1.601 -3.093 -0.796 RESID 12 (F): ----- -0.354 ----- 1.126 -2.978 0.013 RESID 13 (C): -5.165 -0.346 ----- ----- -4.298 -0.438 RESID 14 (V): ----- -0.641 ----- -1.121 -4.784 -0.573 RESID 15 (C): -8.016 -0.666 ----- -0.478 -5.212 -0.196 RESID 16 (V): ----- -0.596 ----- -1.228 -5.635 -1.348 RESID 17 (G): -1.554 ----- ----- -2.333 ----- -0.479 DATA CS_STAT_INFO N RMS: 4.330 ppm Count: 12 Average Difference: 2.910 +/- 3.348 ppm DATA CS_STAT_INFO HA RMS: 0.444 ppm Count: 20 Average Difference: 0.354 +/- 0.275 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.941 ppm Count: 16 Average Difference: 1.171 +/- 1.598 ppm DATA CS_STAT_INFO CB RMS: 4.471 ppm Count: 12 Average Difference: 4.056 +/- 1.963 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 16 Average Difference: 0.263 +/- 0.524 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 110.486 1.155 RESID 2 (G): CA 42.609 42.609 44.339 -1.730 RESID 2 (G): H 8.943 8.943 8.388 0.555 RESID 3 (G): N 108.976 108.976 107.511 1.465 RESID 3 (G): CA 42.733 42.733 44.950 -2.217 RESID 3 (G): H 8.482 8.482 8.299 0.183 RESID 4 (G): N 110.406 110.406 110.511 -0.105 RESID 4 (G): CA 43.706 43.706 44.732 -1.026 RESID 4 (G): H 8.824 8.824 8.103 0.721 RESID 5 (L): N 122.857 122.857 121.492 1.365 RESID 5 (L): HA 4.130 4.130 4.851 -0.721 RESID 5 (L): CA 54.437 54.437 54.148 0.289 RESID 5 (L): CB 39.029 39.029 46.816 -7.787 RESID 5 (L): H 8.661 8.661 8.992 -0.331 RESID 6 (C): N 118.749 118.749 122.108 -3.359 RESID 6 (C): HA 4.642 4.642 4.944 -0.302 RESID 6 (C): CA 58.782 58.782 58.424 0.358 RESID 6 (C): CB 24.366 24.366 28.265 -3.899 RESID 6 (C): H 8.313 8.313 8.531 -0.218 RESID 7 (Y): N 120.140 120.140 125.958 -5.818 RESID 7 (Y): HA 4.233 4.233 4.619 -0.386 RESID 7 (Y): CA 57.821 57.821 58.604 -0.783 RESID 7 (Y): CB 40.694 40.694 41.252 -0.558 RESID 7 (Y): H 8.014 8.014 8.642 -0.628 RESID 8 (C): N 117.450 117.450 123.551 -6.101 RESID 8 (C): HA 4.032 4.032 4.520 -0.488 RESID 8 (C): CA 52.871 52.871 58.207 -5.336 RESID 8 (C): CB 24.840 24.840 27.002 -2.162 RESID 8 (C): H 8.100 8.100 8.280 -0.180 RESID 9 (R): N 120.000 120.000 123.035 -3.035 RESID 9 (R): HA 3.935 3.935 4.713 -0.778 RESID 9 (R): CA 56.412 56.412 54.098 2.314 RESID 9 (R): CB 27.467 27.467 33.500 -6.033 RESID 9 (R): H 8.331 8.331 8.344 -0.013 RESID 10 (R): HA 4.036 4.036 3.988 0.048 RESID 10 (R): CA 55.596 55.596 58.343 -2.747 RESID 10 (R): CB 27.475 27.475 29.306 -1.831 RESID 10 (R): H 7.900 7.900 8.656 -0.756 RESID 11 (R): N 117.419 117.419 122.723 -5.304 RESID 11 (R): HA 3.994 3.994 4.635 -0.641 RESID 11 (R): CA 54.347 54.347 55.983 -1.636 RESID 11 (R): CB 27.475 27.475 30.559 -3.084 RESID 11 (R): H 7.957 7.957 8.710 -0.753 RESID 12 (F): HA 4.348 4.348 4.757 -0.409 RESID 12 (F): CA 58.491 58.491 57.302 1.189 RESID 12 (F): CB 36.982 36.982 40.439 -3.457 RESID 12 (F): H 8.138 8.138 8.118 0.020 RESID 13 (C): N 119.944 119.944 123.952 -4.008 RESID 13 (C): HA 4.155 4.155 4.579 -0.424 RESID 13 (C): CB 24.426 24.426 29.326 -4.900 RESID 13 (C): H 8.047 8.047 8.488 -0.441 RESID 14 (V): HA 3.932 3.932 4.620 -0.688 RESID 14 (V): CA 61.054 61.054 62.109 -1.056 RESID 14 (V): CB 29.860 29.860 34.657 -4.797 RESID 14 (V): H 7.836 7.836 8.476 -0.640 RESID 15 (C): N 117.212 117.212 125.087 -7.875 RESID 15 (C): HA 4.275 4.275 5.031 -0.756 RESID 15 (C): CA 57.856 57.856 58.175 -0.319 RESID 15 (C): CB 25.187 25.187 30.447 -5.260 RESID 15 (C): H 8.045 8.045 8.257 -0.212 RESID 16 (V): HA 4.075 4.075 4.595 -0.520 RESID 16 (V): CA 59.486 59.486 60.991 -1.505 RESID 16 (V): CB 29.632 29.632 35.046 -5.414 RESID 16 (V): H 7.743 7.743 9.249 -1.506 RESID 17 (G): N 110.355 110.355 113.296 -2.941 RESID 17 (G): CA 42.780 42.780 44.612 -1.832 RESID 17 (G): H 8.001 8.001 8.425 -0.424 N HA C CA CB H RESID 3 (G): 1.465 ----- ----- -2.217 ----- 0.183 RESID 4 (G): -0.105 ----- ----- -1.026 ----- 0.721 RESID 5 (L): 1.365 -0.721 ----- 0.289 -7.787 -0.331 RESID 6 (C): -3.359 -0.302 ----- 0.358 -3.899 -0.218 RESID 7 (Y): -5.818 -0.386 ----- -0.783 -0.558 -0.628 RESID 8 (C): -6.101 -0.488 ----- -5.336 -2.162 -0.180 RESID 9 (R): -3.035 -0.778 ----- 2.314 -6.033 -0.013 RESID 10 (R): ----- 0.048 ----- -2.747 -1.831 -0.756 RESID 11 (R): -5.304 -0.641 ----- -1.636 -3.084 -0.753 RESID 12 (F): ----- -0.409 ----- 1.189 -3.457 0.020 RESID 13 (C): -4.008 -0.424 ----- ----- -4.900 -0.441 RESID 14 (V): ----- -0.688 ----- -1.056 -4.797 -0.640 RESID 15 (C): -7.875 -0.756 ----- -0.319 -5.260 -0.212 RESID 16 (V): ----- -0.520 ----- -1.505 -5.414 -1.506 RESID 17 (G): -2.941 ----- ----- -1.832 ----- -0.424 DATA CS_STAT_INFO N RMS: 4.201 ppm Count: 12 Average Difference: 2.880 +/- 3.194 ppm DATA CS_STAT_INFO HA RMS: 0.477 ppm Count: 20 Average Difference: 0.379 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.972 ppm Count: 16 Average Difference: 1.023 +/- 1.741 ppm DATA CS_STAT_INFO CB RMS: 4.528 ppm Count: 12 Average Difference: 4.098 +/- 2.011 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 16 Average Difference: 0.289 +/- 0.538 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (G): N 111.641 111.641 108.363 3.278 RESID 2 (G): CA 42.609 42.609 45.132 -2.523 RESID 2 (G): H 8.943 8.943 9.020 -0.077 RESID 3 (G): N 108.976 108.976 107.702 1.274 RESID 3 (G): CA 42.733 42.733 44.855 -2.122 RESID 3 (G): H 8.482 8.482 8.372 0.110 RESID 4 (G): N 110.406 110.406 107.201 3.205 RESID 4 (G): CA 43.706 43.706 44.600 -0.894 RESID 4 (G): H 8.824 8.824 8.255 0.569 RESID 5 (L): N 122.857 122.857 122.569 0.288 RESID 5 (L): HA 4.130 4.130 4.786 -0.656 RESID 5 (L): CA 54.437 54.437 54.058 0.379 RESID 5 (L): CB 39.029 39.029 46.466 -7.437 RESID 5 (L): H 8.661 8.661 9.046 -0.385 RESID 6 (C): N 118.749 118.749 122.073 -3.324 RESID 6 (C): HA 4.642 4.642 4.854 -0.212 RESID 6 (C): CA 58.782 58.782 58.492 0.290 RESID 6 (C): CB 24.366 24.366 28.199 -3.833 RESID 6 (C): H 8.313 8.313 8.503 -0.190 RESID 7 (Y): N 120.140 120.140 125.856 -5.716 RESID 7 (Y): HA 4.233 4.233 4.614 -0.381 RESID 7 (Y): CA 57.821 57.821 58.581 -0.760 RESID 7 (Y): CB 40.694 40.694 41.213 -0.519 RESID 7 (Y): H 8.014 8.014 8.602 -0.588 RESID 8 (C): N 117.450 117.450 123.751 -6.301 RESID 8 (C): HA 4.032 4.032 4.564 -0.532 RESID 8 (C): CA 52.871 52.871 58.195 -5.324 RESID 8 (C): CB 24.840 24.840 27.190 -2.350 RESID 8 (C): H 8.100 8.100 8.354 -0.254 RESID 9 (R): N 120.000 120.000 123.269 -3.269 RESID 9 (R): HA 3.935 3.935 4.702 -0.767 RESID 9 (R): CA 56.412 56.412 55.066 1.346 RESID 9 (R): CB 27.467 27.467 33.735 -6.268 RESID 9 (R): H 8.331 8.331 8.395 -0.064 RESID 10 (R): HA 4.036 4.036 4.022 0.014 RESID 10 (R): CA 55.596 55.596 58.416 -2.820 RESID 10 (R): CB 27.475 27.475 29.273 -1.798 RESID 10 (R): H 7.900 7.900 8.777 -0.877 RESID 11 (R): N 117.419 117.419 122.824 -5.405 RESID 11 (R): HA 3.994 3.994 4.646 -0.652 RESID 11 (R): CA 54.347 54.347 55.956 -1.609 RESID 11 (R): CB 27.475 27.475 30.562 -3.087 RESID 11 (R): H 7.957 7.957 8.724 -0.767 RESID 12 (F): HA 4.348 4.348 4.744 -0.396 RESID 12 (F): CA 58.491 58.491 57.290 1.201 RESID 12 (F): CB 36.982 36.982 40.312 -3.330 RESID 12 (F): H 8.138 8.138 8.172 -0.034 RESID 13 (C): N 119.944 119.944 123.868 -3.924 RESID 13 (C): HA 4.155 4.155 4.564 -0.409 RESID 13 (C): CB 24.426 24.426 29.261 -4.835 RESID 13 (C): H 8.047 8.047 8.427 -0.380 RESID 14 (V): HA 3.932 3.932 4.572 -0.640 RESID 14 (V): CA 61.054 61.054 62.178 -1.124 RESID 14 (V): CB 29.860 29.860 34.622 -4.762 RESID 14 (V): H 7.836 7.836 8.412 -0.576 RESID 15 (C): N 117.212 117.212 125.599 -8.387 RESID 15 (C): HA 4.275 4.275 4.927 -0.652 RESID 15 (C): CA 57.856 57.856 58.249 -0.393 RESID 15 (C): CB 25.187 25.187 30.603 -5.416 RESID 15 (C): H 8.045 8.045 8.259 -0.214 RESID 16 (V): HA 4.075 4.075 4.617 -0.542 RESID 16 (V): CA 59.486 59.486 60.308 -0.822 RESID 16 (V): CB 29.632 29.632 35.140 -5.508 RESID 16 (V): H 7.743 7.743 9.193 -1.450 RESID 17 (G): N 110.355 110.355 111.462 -1.107 RESID 17 (G): CA 42.780 42.780 44.943 -2.163 RESID 17 (G): H 8.001 8.001 8.360 -0.359 N HA C CA CB H RESID 3 (G): 1.274 ----- ----- -2.122 ----- 0.110 RESID 4 (G): 3.205 ----- ----- -0.894 ----- 0.569 RESID 5 (L): 0.288 -0.656 ----- 0.379 -7.437 -0.385 RESID 6 (C): -3.324 -0.212 ----- 0.290 -3.833 -0.190 RESID 7 (Y): -5.716 -0.381 ----- -0.760 -0.519 -0.588 RESID 8 (C): -6.301 -0.532 ----- -5.324 -2.350 -0.254 RESID 9 (R): -3.269 -0.767 ----- 1.346 -6.268 -0.064 RESID 10 (R): ----- 0.014 ----- -2.820 -1.798 -0.877 RESID 11 (R): -5.405 -0.652 ----- -1.609 -3.087 -0.767 RESID 12 (F): ----- -0.396 ----- 1.201 -3.330 -0.034 RESID 13 (C): -3.924 -0.409 ----- ----- -4.835 -0.380 RESID 14 (V): ----- -0.640 ----- -1.124 -4.762 -0.576 RESID 15 (C): -8.387 -0.652 ----- -0.393 -5.416 -0.214 RESID 16 (V): ----- -0.542 ----- -0.822 -5.508 -1.450 RESID 17 (G): -1.107 ----- ----- -2.163 ----- -0.359 DATA CS_STAT_INFO N RMS: 4.407 ppm Count: 12 Average Difference: 2.449 +/- 3.826 ppm DATA CS_STAT_INFO HA RMS: 0.519 ppm Count: 20 Average Difference: 0.473 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.960 ppm Count: 16 Average Difference: 1.104 +/- 1.673 ppm DATA CS_STAT_INFO CB RMS: 4.515 ppm Count: 12 Average Difference: 4.095 +/- 1.986 ppm DATA CS_STAT_INFO HN RMS: 0.562 ppm Count: 16 Average Difference: 0.346 +/- 0.457 ppm