For BMRB entry 18766: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.621 -0.008 RESID 2 (S): CA 57.815 57.815 57.985 -0.170 RESID 2 (S): CB 63.213 63.213 63.845 -0.632 RESID 2 (S): H 8.641 8.641 8.192 0.449 RESID 3 (I): HA 4.245 4.245 4.220 0.025 RESID 3 (I): CA 60.112 60.112 60.936 -0.824 RESID 3 (I): CB 38.386 38.386 39.884 -1.498 RESID 3 (I): H 8.297 8.297 8.141 0.156 RESID 4 (D): HA 4.906 4.906 4.682 0.224 RESID 4 (D): CA 51.791 51.791 52.872 -1.081 RESID 4 (D): CB 39.326 39.326 40.542 -1.216 RESID 4 (D): H 8.392 8.392 8.347 0.045 RESID 5 (P): HA 4.695 4.695 4.562 0.133 RESID 5 (P): CB 30.108 30.108 31.336 -1.228 RESID 6 (P): HA 4.480 4.480 4.490 -0.010 RESID 6 (P): CA 62.336 62.336 62.583 -0.247 RESID 6 (P): CB 31.657 31.657 32.604 -0.947 RESID 7 (C): HA 4.705 4.705 4.469 0.236 RESID 7 (C): CB 39.087 39.087 27.489 11.598 RESID 7 (C): H 8.431 8.431 8.625 -0.194 RESID 8 (R): HA 4.232 4.232 4.072 0.160 RESID 8 (R): CA 55.382 55.382 56.349 -0.967 RESID 8 (R): CB 30.646 30.646 30.439 0.207 RESID 8 (R): H 8.371 8.371 8.437 -0.066 RESID 9 (F): HA 4.411 4.411 4.326 0.085 RESID 9 (F): CA 51.750 51.750 59.590 -7.840 RESID 9 (F): CB 38.668 38.668 38.734 -0.067 RESID 9 (F): H 8.304 8.304 8.389 -0.085 RESID 10 (C): HA 3.756 3.756 3.976 -0.220 RESID 10 (C): CA 59.059 59.059 59.790 -0.731 RESID 10 (C): CB 41.365 41.365 24.631 16.734 RESID 10 (C): H 8.564 8.564 8.661 -0.097 RESID 11 (Y): HA 5.100 5.100 5.125 -0.025 RESID 11 (Y): CA 55.859 55.859 55.749 0.110 RESID 11 (Y): CB 40.631 40.631 42.405 -1.774 RESID 11 (Y): H 8.239 8.239 8.128 0.111 RESID 12 (H): HA 5.033 5.033 4.798 0.235 RESID 12 (H): CA 53.614 53.614 54.713 -1.099 RESID 12 (H): CB 30.712 30.712 32.116 -1.404 RESID 12 (H): H 9.283 9.283 8.297 0.986 RESID 13 (R): HA 4.786 4.786 4.280 0.506 RESID 13 (R): CA 55.281 55.281 57.168 -1.887 RESID 13 (R): CB 30.102 30.102 30.587 -0.485 RESID 13 (R): H 8.941 8.941 8.787 0.154 RESID 14 (D): HA 4.861 4.861 4.827 0.034 RESID 14 (D): CA 51.413 51.413 53.253 -1.840 RESID 14 (D): CB 40.823 40.823 41.939 -1.116 RESID 14 (D): H 8.831 8.831 8.775 0.056 RESID 15 (G): CA 46.021 46.021 46.173 -0.152 RESID 15 (G): H 8.668 8.668 8.522 0.146 RESID 16 (S): HA 4.614 4.614 4.444 0.170 RESID 16 (S): CA 57.346 57.346 58.946 -1.600 RESID 16 (S): CB 63.633 63.633 64.168 -0.535 RESID 16 (S): H 8.231 8.231 8.466 -0.235 RESID 17 (G): CA 44.566 44.566 44.862 -0.296 RESID 17 (G): H 8.096 8.096 7.627 0.469 RESID 18 (N): HA 4.853 4.853 5.080 -0.227 RESID 18 (N): CA 51.746 51.746 52.205 -0.459 RESID 18 (N): CB 39.290 39.290 42.958 -3.668 RESID 18 (N): H 8.317 8.317 8.797 -0.480 RESID 19 (C): HA 4.819 4.819 5.023 -0.204 RESID 19 (C): CB 40.248 40.248 26.518 13.730 RESID 19 (C): H 8.872 8.872 8.567 0.305 RESID 20 (V): HA 4.694 4.694 4.067 0.627 RESID 20 (V): CB 34.426 34.426 35.319 -0.893 RESID 20 (V): H 9.428 9.428 8.319 1.109 RESID 21 (Y): HA 3.337 3.337 3.818 -0.481 RESID 21 (Y): CA 57.848 57.848 57.989 -0.141 RESID 21 (Y): CB 38.105 38.105 38.191 -0.085 RESID 21 (Y): H 8.524 8.524 7.652 0.872 RESID 22 (D): HA 4.233 4.233 4.463 -0.230 RESID 22 (D): CA 52.191 52.191 53.633 -1.442 RESID 22 (D): CB 38.045 38.045 40.175 -2.130 RESID 22 (D): H 7.968 7.968 8.291 -0.323 RESID 23 (A): HA 3.788 3.788 4.128 -0.340 RESID 23 (A): CA 53.421 53.421 54.365 -0.944 RESID 23 (A): CB 18.083 18.083 18.814 -0.731 RESID 23 (A): H 7.706 7.706 8.312 -0.606 RESID 24 (Y): HA 4.441 4.441 4.496 -0.055 RESID 24 (Y): CA 57.291 57.291 58.213 -0.922 RESID 24 (Y): CB 36.979 36.979 38.398 -1.419 RESID 24 (Y): H 7.843 7.843 8.084 -0.241 RESID 25 (G): CA 44.568 44.568 44.811 -0.243 RESID 25 (G): H 7.747 7.747 7.480 0.267 RESID 26 (C): HA 4.688 4.688 4.736 -0.048 RESID 26 (C): CB 40.284 40.284 26.567 13.717 RESID 26 (C): H 8.091 8.091 8.452 -0.361 RESID 27 (G): CA 44.754 44.754 45.383 -0.629 RESID 27 (G): H 8.546 8.546 8.178 0.368 RESID 28 (A): HA 4.413 4.413 4.426 -0.013 RESID 28 (A): CA 59.128 59.128 52.094 7.034 RESID 28 (A): CB 18.606 18.606 18.914 -0.308 RESID 28 (A): H 8.016 8.016 8.129 -0.113 N HA C CA CB H RESID 3 (I): ----- 0.025 ----- -0.824 -1.498 0.156 RESID 4 (D): ----- 0.224 ----- -1.081 -1.216 0.045 RESID 5 (P): ----- 0.133 ----- ----- -1.228 ----- RESID 6 (P): ----- -0.010 ----- -0.247 -0.947 ----- RESID 7 (C): ----- 0.236 ----- ----- 11.598 -0.194 RESID 8 (R): ----- 0.160 ----- -0.967 0.207 -0.066 RESID 9 (F): ----- 0.085 ----- -7.840 -0.067 -0.085 RESID 10 (C): ----- -0.220 ----- -0.731 16.734 -0.097 RESID 11 (Y): ----- -0.025 ----- 0.110 -1.774 0.111 RESID 12 (H): ----- 0.235 ----- -1.099 -1.404 0.986 RESID 13 (R): ----- 0.506 ----- -1.887 -0.485 0.154 RESID 14 (D): ----- 0.034 ----- -1.840 -1.116 0.056 RESID 15 (G): ----- ----- ----- -0.152 ----- 0.146 RESID 16 (S): ----- 0.170 ----- -1.600 -0.535 -0.235 RESID 17 (G): ----- ----- ----- -0.296 ----- 0.469 RESID 18 (N): ----- -0.227 ----- -0.459 -3.668 -0.480 RESID 19 (C): ----- -0.204 ----- ----- 13.730 0.305 RESID 20 (V): ----- 0.627 ----- ----- -0.893 1.109 RESID 21 (Y): ----- -0.481 ----- -0.141 -0.085 0.872 RESID 22 (D): ----- -0.230 ----- -1.442 -2.130 -0.323 RESID 23 (A): ----- -0.340 ----- -0.944 -0.731 -0.606 RESID 24 (Y): ----- -0.055 ----- -0.922 -1.419 -0.241 RESID 25 (G): ----- ----- ----- -0.243 ----- 0.267 RESID 26 (C): ----- -0.048 ----- ----- 13.717 -0.361 RESID 27 (G): ----- ----- ----- -0.629 ----- 0.368 RESID 28 (A): ----- -0.013 ----- 7.034 -0.308 -0.113 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 31 Average Difference: -0.088 +/- 0.267 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: 2.428 ppm Count: 22 Average Difference: 0.744 +/- 2.366 ppm DATA CS_STAT_INFO CB RMS: 5.993 ppm Count: 23 Average Difference: -1.559 +/- 5.917 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 25 Average Difference: -0.108 +/- 0.433 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.885 -0.272 RESID 2 (S): CA 57.815 57.815 58.577 -0.762 RESID 2 (S): CB 63.213 63.213 62.545 0.668 RESID 2 (S): H 8.641 8.641 8.751 -0.110 RESID 3 (I): HA 4.245 4.245 4.298 -0.053 RESID 3 (I): CA 60.112 60.112 60.355 -0.243 RESID 3 (I): CB 38.386 38.386 41.178 -2.792 RESID 3 (I): H 8.297 8.297 7.538 0.759 RESID 4 (D): HA 4.906 4.906 4.880 0.026 RESID 4 (D): CA 51.791 51.791 52.502 -0.711 RESID 4 (D): CB 39.326 39.326 41.123 -1.797 RESID 4 (D): H 8.392 8.392 8.313 0.079 RESID 5 (P): HA 4.695 4.695 4.656 0.039 RESID 5 (P): CB 30.108 30.108 31.301 -1.193 RESID 6 (P): HA 4.480 4.480 4.481 -0.001 RESID 6 (P): CA 62.336 62.336 62.631 -0.295 RESID 6 (P): CB 31.657 31.657 32.574 -0.917 RESID 7 (C): HA 4.705 4.705 4.484 0.221 RESID 7 (C): CB 39.087 39.087 27.487 11.600 RESID 7 (C): H 8.431 8.431 8.639 -0.208 RESID 8 (R): HA 4.232 4.232 4.074 0.158 RESID 8 (R): CA 55.382 55.382 56.401 -1.019 RESID 8 (R): CB 30.646 30.646 30.437 0.209 RESID 8 (R): H 8.371 8.371 8.435 -0.064 RESID 9 (F): HA 4.411 4.411 4.333 0.078 RESID 9 (F): CA 51.750 51.750 59.297 -7.547 RESID 9 (F): CB 38.668 38.668 38.699 -0.031 RESID 9 (F): H 8.304 8.304 8.383 -0.079 RESID 10 (C): HA 3.756 3.756 4.006 -0.250 RESID 10 (C): CA 59.059 59.059 59.814 -0.755 RESID 10 (C): CB 41.365 41.365 24.623 16.742 RESID 10 (C): H 8.564 8.564 8.742 -0.178 RESID 11 (Y): HA 5.100 5.100 5.120 -0.020 RESID 11 (Y): CA 55.859 55.859 55.746 0.113 RESID 11 (Y): CB 40.631 40.631 42.407 -1.776 RESID 11 (Y): H 8.239 8.239 8.149 0.090 RESID 12 (H): HA 5.033 5.033 4.795 0.238 RESID 12 (H): CA 53.614 53.614 54.709 -1.095 RESID 12 (H): CB 30.712 30.712 32.186 -1.474 RESID 12 (H): H 9.283 9.283 8.307 0.976 RESID 13 (R): HA 4.786 4.786 4.276 0.510 RESID 13 (R): CA 55.281 55.281 57.150 -1.869 RESID 13 (R): CB 30.102 30.102 30.490 -0.388 RESID 13 (R): H 8.941 8.941 8.798 0.143 RESID 14 (D): HA 4.861 4.861 4.850 0.011 RESID 14 (D): CA 51.413 51.413 53.128 -1.715 RESID 14 (D): CB 40.823 40.823 41.786 -0.963 RESID 14 (D): H 8.831 8.831 8.832 -0.001 RESID 15 (G): CA 46.021 46.021 46.399 -0.378 RESID 15 (G): H 8.668 8.668 8.513 0.155 RESID 16 (S): HA 4.614 4.614 4.384 0.230 RESID 16 (S): CA 57.346 57.346 58.727 -1.381 RESID 16 (S): CB 63.633 63.633 64.128 -0.495 RESID 16 (S): H 8.231 8.231 8.217 0.014 RESID 17 (G): CA 44.566 44.566 44.890 -0.324 RESID 17 (G): H 8.096 8.096 7.750 0.346 RESID 18 (N): HA 4.853 4.853 5.070 -0.217 RESID 18 (N): CA 51.746 51.746 52.232 -0.486 RESID 18 (N): CB 39.290 39.290 42.966 -3.676 RESID 18 (N): H 8.317 8.317 8.798 -0.481 RESID 19 (C): HA 4.819 4.819 4.982 -0.163 RESID 19 (C): CB 40.248 40.248 26.660 13.588 RESID 19 (C): H 8.872 8.872 8.615 0.257 RESID 20 (V): HA 4.694 4.694 4.066 0.628 RESID 20 (V): CB 34.426 34.426 34.925 -0.499 RESID 20 (V): H 9.428 9.428 8.464 0.964 RESID 21 (Y): HA 3.337 3.337 3.785 -0.448 RESID 21 (Y): CA 57.848 57.848 58.159 -0.311 RESID 21 (Y): CB 38.105 38.105 38.005 0.099 RESID 21 (Y): H 8.524 8.524 7.625 0.899 RESID 22 (D): HA 4.233 4.233 4.473 -0.240 RESID 22 (D): CA 52.191 52.191 53.634 -1.443 RESID 22 (D): CB 38.045 38.045 40.184 -2.139 RESID 22 (D): H 7.968 7.968 8.288 -0.320 RESID 23 (A): HA 3.788 3.788 4.166 -0.378 RESID 23 (A): CA 53.421 53.421 54.101 -0.680 RESID 23 (A): CB 18.083 18.083 18.755 -0.672 RESID 23 (A): H 7.706 7.706 8.030 -0.324 RESID 24 (Y): HA 4.441 4.441 4.365 0.076 RESID 24 (Y): CA 57.291 57.291 58.139 -0.848 RESID 24 (Y): CB 36.979 36.979 38.754 -1.775 RESID 24 (Y): H 7.843 7.843 7.791 0.052 RESID 25 (G): CA 44.568 44.568 44.793 -0.225 RESID 25 (G): H 7.747 7.747 7.470 0.277 RESID 26 (C): HA 4.688 4.688 4.746 -0.058 RESID 26 (C): CB 40.284 40.284 26.514 13.770 RESID 26 (C): H 8.091 8.091 8.444 -0.353 RESID 27 (G): CA 44.754 44.754 45.301 -0.547 RESID 27 (G): H 8.546 8.546 8.527 0.019 RESID 28 (A): HA 4.413 4.413 4.500 -0.087 RESID 28 (A): CA 59.128 59.128 51.783 7.345 RESID 28 (A): CB 18.606 18.606 20.176 -1.570 RESID 28 (A): H 8.016 8.016 7.804 0.212 N HA C CA CB H RESID 3 (I): ----- -0.053 ----- -0.243 -2.792 0.759 RESID 4 (D): ----- 0.026 ----- -0.711 -1.797 0.079 RESID 5 (P): ----- 0.039 ----- ----- -1.193 ----- RESID 6 (P): ----- -0.001 ----- -0.295 -0.917 ----- RESID 7 (C): ----- 0.221 ----- ----- 11.600 -0.208 RESID 8 (R): ----- 0.158 ----- -1.019 0.209 -0.064 RESID 9 (F): ----- 0.078 ----- -7.547 -0.031 -0.079 RESID 10 (C): ----- -0.250 ----- -0.755 16.742 -0.178 RESID 11 (Y): ----- -0.020 ----- 0.113 -1.776 0.090 RESID 12 (H): ----- 0.238 ----- -1.095 -1.474 0.976 RESID 13 (R): ----- 0.510 ----- -1.869 -0.388 0.143 RESID 14 (D): ----- 0.011 ----- -1.715 -0.963 -0.001 RESID 15 (G): ----- ----- ----- -0.378 ----- 0.155 RESID 16 (S): ----- 0.230 ----- -1.381 -0.495 0.014 RESID 17 (G): ----- ----- ----- -0.324 ----- 0.346 RESID 18 (N): ----- -0.217 ----- -0.486 -3.676 -0.481 RESID 19 (C): ----- -0.163 ----- ----- 13.588 0.257 RESID 20 (V): ----- 0.628 ----- ----- -0.499 0.964 RESID 21 (Y): ----- -0.448 ----- -0.311 0.099 0.899 RESID 22 (D): ----- -0.240 ----- -1.443 -2.139 -0.320 RESID 23 (A): ----- -0.378 ----- -0.680 -0.672 -0.324 RESID 24 (Y): ----- 0.076 ----- -0.848 -1.775 0.052 RESID 25 (G): ----- ----- ----- -0.225 ----- 0.277 RESID 26 (C): ----- -0.058 ----- ----- 13.770 -0.353 RESID 27 (G): ----- ----- ----- -0.547 ----- 0.019 RESID 28 (A): ----- -0.087 ----- 7.345 -1.570 0.212 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 31 Average Difference: -0.068 +/- 0.272 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: 2.407 ppm Count: 22 Average Difference: 0.690 +/- 2.361 ppm DATA CS_STAT_INFO CB RMS: 6.022 ppm Count: 23 Average Difference: -1.501 +/- 5.963 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 25 Average Difference: -0.125 +/- 0.403 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.769 -0.156 RESID 2 (S): CA 57.815 57.815 57.824 -0.009 RESID 2 (S): CB 63.213 63.213 65.115 -1.902 RESID 2 (S): H 8.641 8.641 8.039 0.602 RESID 3 (I): HA 4.245 4.245 4.252 -0.007 RESID 3 (I): CA 60.112 60.112 60.785 -0.673 RESID 3 (I): CB 38.386 38.386 38.466 -0.080 RESID 3 (I): H 8.297 8.297 8.332 -0.035 RESID 4 (D): HA 4.906 4.906 4.664 0.242 RESID 4 (D): CA 51.791 51.791 52.878 -1.087 RESID 4 (D): CB 39.326 39.326 40.536 -1.210 RESID 4 (D): H 8.392 8.392 8.362 0.030 RESID 5 (P): HA 4.695 4.695 4.563 0.132 RESID 5 (P): CB 30.108 30.108 31.335 -1.227 RESID 6 (P): HA 4.480 4.480 4.496 -0.016 RESID 6 (P): CA 62.336 62.336 62.592 -0.256 RESID 6 (P): CB 31.657 31.657 32.613 -0.956 RESID 7 (C): HA 4.705 4.705 4.478 0.227 RESID 7 (C): CB 39.087 39.087 27.505 11.582 RESID 7 (C): H 8.431 8.431 8.635 -0.204 RESID 8 (R): HA 4.232 4.232 4.073 0.159 RESID 8 (R): CA 55.382 55.382 56.324 -0.942 RESID 8 (R): CB 30.646 30.646 30.427 0.219 RESID 8 (R): H 8.371 8.371 8.442 -0.071 RESID 9 (F): HA 4.411 4.411 4.334 0.077 RESID 9 (F): CA 51.750 51.750 59.165 -7.415 RESID 9 (F): CB 38.668 38.668 38.633 0.035 RESID 9 (F): H 8.304 8.304 8.400 -0.096 RESID 10 (C): HA 3.756 3.756 4.028 -0.272 RESID 10 (C): CA 59.059 59.059 59.834 -0.775 RESID 10 (C): CB 41.365 41.365 24.634 16.731 RESID 10 (C): H 8.564 8.564 8.791 -0.227 RESID 11 (Y): HA 5.100 5.100 5.124 -0.024 RESID 11 (Y): CA 55.859 55.859 55.759 0.100 RESID 11 (Y): CB 40.631 40.631 42.418 -1.787 RESID 11 (Y): H 8.239 8.239 8.160 0.079 RESID 12 (H): HA 5.033 5.033 4.812 0.221 RESID 12 (H): CA 53.614 53.614 54.729 -1.115 RESID 12 (H): CB 30.712 30.712 32.132 -1.420 RESID 12 (H): H 9.283 9.283 8.318 0.965 RESID 13 (R): HA 4.786 4.786 4.277 0.509 RESID 13 (R): CA 55.281 55.281 57.179 -1.898 RESID 13 (R): CB 30.102 30.102 30.560 -0.458 RESID 13 (R): H 8.941 8.941 8.801 0.140 RESID 14 (D): HA 4.861 4.861 4.878 -0.017 RESID 14 (D): CA 51.413 51.413 53.227 -1.814 RESID 14 (D): CB 40.823 40.823 41.712 -0.889 RESID 14 (D): H 8.831 8.831 8.845 -0.014 RESID 15 (G): CA 46.021 46.021 46.248 -0.227 RESID 15 (G): H 8.668 8.668 8.701 -0.033 RESID 16 (S): HA 4.614 4.614 4.355 0.259 RESID 16 (S): CA 57.346 57.346 58.666 -1.321 RESID 16 (S): CB 63.633 63.633 63.949 -0.316 RESID 16 (S): H 8.231 8.231 8.450 -0.219 RESID 17 (G): CA 44.566 44.566 44.770 -0.204 RESID 17 (G): H 8.096 8.096 7.805 0.291 RESID 18 (N): HA 4.853 4.853 5.029 -0.176 RESID 18 (N): CA 51.746 51.746 52.349 -0.603 RESID 18 (N): CB 39.290 39.290 42.717 -3.427 RESID 18 (N): H 8.317 8.317 8.952 -0.635 RESID 19 (C): HA 4.819 4.819 4.997 -0.178 RESID 19 (C): CB 40.248 40.248 26.648 13.600 RESID 19 (C): H 8.872 8.872 8.621 0.251 RESID 20 (V): HA 4.694 4.694 4.063 0.631 RESID 20 (V): CB 34.426 34.426 34.925 -0.499 RESID 20 (V): H 9.428 9.428 8.453 0.975 RESID 21 (Y): HA 3.337 3.337 3.784 -0.447 RESID 21 (Y): CA 57.848 57.848 58.137 -0.289 RESID 21 (Y): CB 38.105 38.105 37.990 0.115 RESID 21 (Y): H 8.524 8.524 7.618 0.906 RESID 22 (D): HA 4.233 4.233 4.480 -0.247 RESID 22 (D): CA 52.191 52.191 53.635 -1.444 RESID 22 (D): CB 38.045 38.045 40.167 -2.122 RESID 22 (D): H 7.968 7.968 8.291 -0.323 RESID 23 (A): HA 3.788 3.788 4.069 -0.281 RESID 23 (A): CA 53.421 53.421 54.245 -0.824 RESID 23 (A): CB 18.083 18.083 18.680 -0.597 RESID 23 (A): H 7.706 7.706 8.271 -0.565 RESID 24 (Y): HA 4.441 4.441 4.462 -0.021 RESID 24 (Y): CA 57.291 57.291 58.564 -1.273 RESID 24 (Y): CB 36.979 36.979 38.558 -1.579 RESID 24 (Y): H 7.843 7.843 8.013 -0.170 RESID 25 (G): CA 44.568 44.568 44.759 -0.191 RESID 25 (G): H 7.747 7.747 7.472 0.275 RESID 26 (C): HA 4.688 4.688 4.743 -0.055 RESID 26 (C): CB 40.284 40.284 26.491 13.793 RESID 26 (C): H 8.091 8.091 8.441 -0.350 RESID 27 (G): CA 44.754 44.754 45.281 -0.527 RESID 27 (G): H 8.546 8.546 8.519 0.027 RESID 28 (A): HA 4.413 4.413 4.496 -0.083 RESID 28 (A): CA 59.128 59.128 51.710 7.418 RESID 28 (A): CB 18.606 18.606 20.136 -1.530 RESID 28 (A): H 8.016 8.016 7.731 0.285 N HA C CA CB H RESID 3 (I): ----- -0.007 ----- -0.673 -0.080 -0.035 RESID 4 (D): ----- 0.242 ----- -1.087 -1.210 0.030 RESID 5 (P): ----- 0.132 ----- ----- -1.227 ----- RESID 6 (P): ----- -0.016 ----- -0.256 -0.956 ----- RESID 7 (C): ----- 0.227 ----- ----- 11.582 -0.204 RESID 8 (R): ----- 0.159 ----- -0.942 0.219 -0.071 RESID 9 (F): ----- 0.077 ----- -7.415 0.035 -0.096 RESID 10 (C): ----- -0.272 ----- -0.775 16.731 -0.227 RESID 11 (Y): ----- -0.024 ----- 0.100 -1.787 0.079 RESID 12 (H): ----- 0.221 ----- -1.115 -1.420 0.965 RESID 13 (R): ----- 0.509 ----- -1.898 -0.458 0.140 RESID 14 (D): ----- -0.017 ----- -1.814 -0.889 -0.014 RESID 15 (G): ----- ----- ----- -0.227 ----- -0.033 RESID 16 (S): ----- 0.259 ----- -1.321 -0.316 -0.219 RESID 17 (G): ----- ----- ----- -0.204 ----- 0.291 RESID 18 (N): ----- -0.176 ----- -0.603 -3.427 -0.635 RESID 19 (C): ----- -0.178 ----- ----- 13.600 0.251 RESID 20 (V): ----- 0.631 ----- ----- -0.499 0.975 RESID 21 (Y): ----- -0.447 ----- -0.289 0.115 0.906 RESID 22 (D): ----- -0.247 ----- -1.444 -2.122 -0.323 RESID 23 (A): ----- -0.281 ----- -0.824 -0.597 -0.565 RESID 24 (Y): ----- -0.021 ----- -1.273 -1.579 -0.170 RESID 25 (G): ----- ----- ----- -0.191 ----- 0.275 RESID 26 (C): ----- -0.055 ----- ----- 13.793 -0.350 RESID 27 (G): ----- ----- ----- -0.527 ----- 0.027 RESID 28 (A): ----- -0.083 ----- 7.418 -1.530 0.285 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 31 Average Difference: -0.079 +/- 0.263 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: 2.415 ppm Count: 22 Average Difference: 0.699 +/- 2.366 ppm DATA CS_STAT_INFO CB RMS: 5.989 ppm Count: 23 Average Difference: -1.568 +/- 5.909 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 25 Average Difference: -0.075 +/- 0.428 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.761 -0.148 RESID 2 (S): CA 57.815 57.815 57.556 0.259 RESID 2 (S): CB 63.213 63.213 64.675 -1.462 RESID 2 (S): H 8.641 8.641 7.959 0.682 RESID 3 (I): HA 4.245 4.245 4.349 -0.104 RESID 3 (I): CA 60.112 60.112 61.049 -0.937 RESID 3 (I): CB 38.386 38.386 40.002 -1.616 RESID 3 (I): H 8.297 8.297 8.268 0.029 RESID 4 (D): HA 4.906 4.906 4.786 0.120 RESID 4 (D): CA 51.791 51.791 52.688 -0.897 RESID 4 (D): CB 39.326 39.326 40.809 -1.483 RESID 4 (D): H 8.392 8.392 8.396 -0.004 RESID 5 (P): HA 4.695 4.695 4.582 0.113 RESID 5 (P): CB 30.108 30.108 31.380 -1.272 RESID 6 (P): HA 4.480 4.480 4.494 -0.014 RESID 6 (P): CA 62.336 62.336 62.577 -0.241 RESID 6 (P): CB 31.657 31.657 32.601 -0.944 RESID 7 (C): HA 4.705 4.705 4.465 0.240 RESID 7 (C): CB 39.087 39.087 27.472 11.615 RESID 7 (C): H 8.431 8.431 8.628 -0.197 RESID 8 (R): HA 4.232 4.232 4.070 0.162 RESID 8 (R): CA 55.382 55.382 56.412 -1.030 RESID 8 (R): CB 30.646 30.646 30.440 0.206 RESID 8 (R): H 8.371 8.371 8.435 -0.064 RESID 9 (F): HA 4.411 4.411 4.330 0.081 RESID 9 (F): CA 51.750 51.750 59.438 -7.688 RESID 9 (F): CB 38.668 38.668 38.723 -0.055 RESID 9 (F): H 8.304 8.304 8.385 -0.081 RESID 10 (C): HA 3.756 3.756 3.992 -0.236 RESID 10 (C): CA 59.059 59.059 59.802 -0.743 RESID 10 (C): CB 41.365 41.365 24.661 16.704 RESID 10 (C): H 8.564 8.564 8.691 -0.127 RESID 11 (Y): HA 5.100 5.100 5.123 -0.023 RESID 11 (Y): CA 55.859 55.859 55.772 0.087 RESID 11 (Y): CB 40.631 40.631 42.437 -1.806 RESID 11 (Y): H 8.239 8.239 8.134 0.105 RESID 12 (H): HA 5.033 5.033 4.808 0.225 RESID 12 (H): CA 53.614 53.614 54.732 -1.118 RESID 12 (H): CB 30.712 30.712 32.116 -1.404 RESID 12 (H): H 9.283 9.283 8.328 0.955 RESID 13 (R): HA 4.786 4.786 4.278 0.508 RESID 13 (R): CA 55.281 55.281 57.190 -1.909 RESID 13 (R): CB 30.102 30.102 30.546 -0.444 RESID 13 (R): H 8.941 8.941 8.799 0.142 RESID 14 (D): HA 4.861 4.861 4.885 -0.024 RESID 14 (D): CA 51.413 51.413 53.206 -1.793 RESID 14 (D): CB 40.823 40.823 41.727 -0.904 RESID 14 (D): H 8.831 8.831 8.851 -0.020 RESID 15 (G): CA 46.021 46.021 46.283 -0.262 RESID 15 (G): H 8.668 8.668 8.692 -0.024 RESID 16 (S): HA 4.614 4.614 4.419 0.195 RESID 16 (S): CA 57.346 57.346 58.849 -1.503 RESID 16 (S): CB 63.633 63.633 64.197 -0.564 RESID 16 (S): H 8.231 8.231 8.262 -0.031 RESID 17 (G): CA 44.566 44.566 44.802 -0.236 RESID 17 (G): H 8.096 8.096 7.825 0.271 RESID 18 (N): HA 4.853 4.853 5.134 -0.281 RESID 18 (N): CA 51.746 51.746 52.345 -0.599 RESID 18 (N): CB 39.290 39.290 43.118 -3.828 RESID 18 (N): H 8.317 8.317 8.966 -0.649 RESID 19 (C): HA 4.819 4.819 4.989 -0.170 RESID 19 (C): CB 40.248 40.248 26.363 13.885 RESID 19 (C): H 8.872 8.872 8.586 0.286 RESID 20 (V): HA 4.694 4.694 4.087 0.607 RESID 20 (V): CB 34.426 34.426 35.279 -0.853 RESID 20 (V): H 9.428 9.428 8.392 1.036 RESID 21 (Y): HA 3.337 3.337 3.801 -0.464 RESID 21 (Y): CA 57.848 57.848 58.010 -0.162 RESID 21 (Y): CB 38.105 38.105 38.163 -0.058 RESID 21 (Y): H 8.524 8.524 7.632 0.892 RESID 22 (D): HA 4.233 4.233 4.468 -0.235 RESID 22 (D): CA 52.191 52.191 54.097 -1.906 RESID 22 (D): CB 38.045 38.045 40.264 -2.219 RESID 22 (D): H 7.968 7.968 8.284 -0.316 RESID 23 (A): HA 3.788 3.788 4.124 -0.336 RESID 23 (A): CA 53.421 53.421 54.029 -0.608 RESID 23 (A): CB 18.083 18.083 18.723 -0.640 RESID 23 (A): H 7.706 7.706 8.075 -0.369 RESID 24 (Y): HA 4.441 4.441 4.354 0.087 RESID 24 (Y): CA 57.291 57.291 58.359 -1.068 RESID 24 (Y): CB 36.979 36.979 38.774 -1.795 RESID 24 (Y): H 7.843 7.843 7.726 0.117 RESID 25 (G): CA 44.568 44.568 44.761 -0.194 RESID 25 (G): H 7.747 7.747 7.453 0.294 RESID 26 (C): HA 4.688 4.688 4.678 0.010 RESID 26 (C): CB 40.284 40.284 26.419 13.865 RESID 26 (C): H 8.091 8.091 8.537 -0.446 RESID 27 (G): CA 44.754 44.754 45.041 -0.287 RESID 27 (G): H 8.546 8.546 8.316 0.230 RESID 28 (A): HA 4.413 4.413 4.551 -0.138 RESID 28 (A): CA 59.128 59.128 51.480 7.649 RESID 28 (A): CB 18.606 18.606 19.569 -0.963 RESID 28 (A): H 8.016 8.016 7.912 0.104 N HA C CA CB H RESID 3 (I): ----- -0.104 ----- -0.937 -1.616 0.029 RESID 4 (D): ----- 0.120 ----- -0.897 -1.483 -0.004 RESID 5 (P): ----- 0.113 ----- ----- -1.272 ----- RESID 6 (P): ----- -0.014 ----- -0.241 -0.944 ----- RESID 7 (C): ----- 0.240 ----- ----- 11.615 -0.197 RESID 8 (R): ----- 0.162 ----- -1.030 0.206 -0.064 RESID 9 (F): ----- 0.081 ----- -7.688 -0.055 -0.081 RESID 10 (C): ----- -0.236 ----- -0.743 16.704 -0.127 RESID 11 (Y): ----- -0.023 ----- 0.087 -1.806 0.105 RESID 12 (H): ----- 0.225 ----- -1.118 -1.404 0.955 RESID 13 (R): ----- 0.508 ----- -1.909 -0.444 0.142 RESID 14 (D): ----- -0.024 ----- -1.793 -0.904 -0.020 RESID 15 (G): ----- ----- ----- -0.262 ----- -0.024 RESID 16 (S): ----- 0.195 ----- -1.503 -0.564 -0.031 RESID 17 (G): ----- ----- ----- -0.236 ----- 0.271 RESID 18 (N): ----- -0.281 ----- -0.599 -3.828 -0.649 RESID 19 (C): ----- -0.170 ----- ----- 13.885 0.286 RESID 20 (V): ----- 0.607 ----- ----- -0.853 1.036 RESID 21 (Y): ----- -0.464 ----- -0.162 -0.058 0.892 RESID 22 (D): ----- -0.235 ----- -1.906 -2.219 -0.316 RESID 23 (A): ----- -0.336 ----- -0.608 -0.640 -0.369 RESID 24 (Y): ----- 0.087 ----- -1.068 -1.795 0.117 RESID 25 (G): ----- ----- ----- -0.194 ----- 0.294 RESID 26 (C): ----- 0.010 ----- ----- 13.865 -0.446 RESID 27 (G): ----- ----- ----- -0.287 ----- 0.230 RESID 28 (A): ----- -0.138 ----- 7.649 -0.963 0.104 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 31 Average Difference: -0.072 +/- 0.267 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: 2.497 ppm Count: 22 Average Difference: 0.690 +/- 2.456 ppm DATA CS_STAT_INFO CB RMS: 6.043 ppm Count: 23 Average Difference: -1.477 +/- 5.991 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 25 Average Difference: -0.113 +/- 0.418 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.857 -0.244 RESID 2 (S): CA 57.815 57.815 57.509 0.306 RESID 2 (S): CB 63.213 63.213 65.006 -1.793 RESID 2 (S): H 8.641 8.641 8.186 0.455 RESID 3 (I): HA 4.245 4.245 4.324 -0.079 RESID 3 (I): CA 60.112 60.112 60.897 -0.785 RESID 3 (I): CB 38.386 38.386 38.520 -0.133 RESID 3 (I): H 8.297 8.297 8.351 -0.054 RESID 4 (D): HA 4.906 4.906 4.768 0.138 RESID 4 (D): CA 51.791 51.791 52.531 -0.740 RESID 4 (D): CB 39.326 39.326 40.528 -1.202 RESID 4 (D): H 8.392 8.392 8.344 0.048 RESID 5 (P): HA 4.695 4.695 4.593 0.102 RESID 5 (P): CB 30.108 30.108 31.318 -1.210 RESID 6 (P): HA 4.480 4.480 4.498 -0.018 RESID 6 (P): CA 62.336 62.336 62.604 -0.268 RESID 6 (P): CB 31.657 31.657 32.609 -0.952 RESID 7 (C): HA 4.705 4.705 4.488 0.217 RESID 7 (C): CB 39.087 39.087 27.542 11.545 RESID 7 (C): H 8.431 8.431 8.636 -0.205 RESID 8 (R): HA 4.232 4.232 4.075 0.157 RESID 8 (R): CA 55.382 55.382 56.297 -0.916 RESID 8 (R): CB 30.646 30.646 30.425 0.221 RESID 8 (R): H 8.371 8.371 8.441 -0.070 RESID 9 (F): HA 4.411 4.411 4.332 0.079 RESID 9 (F): CA 51.750 51.750 59.232 -7.482 RESID 9 (F): CB 38.668 38.668 38.642 0.025 RESID 9 (F): H 8.304 8.304 8.401 -0.097 RESID 10 (C): HA 3.756 3.756 4.017 -0.261 RESID 10 (C): CA 59.059 59.059 59.825 -0.766 RESID 10 (C): CB 41.365 41.365 24.631 16.734 RESID 10 (C): H 8.564 8.564 8.769 -0.205 RESID 11 (Y): HA 5.100 5.100 5.119 -0.019 RESID 11 (Y): CA 55.859 55.859 55.743 0.116 RESID 11 (Y): CB 40.631 40.631 42.398 -1.767 RESID 11 (Y): H 8.239 8.239 8.147 0.092 RESID 12 (H): HA 5.033 5.033 4.799 0.234 RESID 12 (H): CA 53.614 53.614 54.718 -1.104 RESID 12 (H): CB 30.712 30.712 32.108 -1.396 RESID 12 (H): H 9.283 9.283 8.305 0.978 RESID 13 (R): HA 4.786 4.786 4.264 0.522 RESID 13 (R): CA 55.281 55.281 57.214 -1.933 RESID 13 (R): CB 30.102 30.102 30.560 -0.458 RESID 13 (R): H 8.941 8.941 8.789 0.152 RESID 14 (D): HA 4.861 4.861 4.825 0.036 RESID 14 (D): CA 51.413 51.413 53.251 -1.838 RESID 14 (D): CB 40.823 40.823 41.964 -1.141 RESID 14 (D): H 8.831 8.831 8.765 0.066 RESID 15 (G): CA 46.021 46.021 46.043 -0.022 RESID 15 (G): H 8.668 8.668 8.534 0.134 RESID 16 (S): HA 4.614 4.614 4.364 0.250 RESID 16 (S): CA 57.346 57.346 59.138 -1.792 RESID 16 (S): CB 63.633 63.633 64.197 -0.564 RESID 16 (S): H 8.231 8.231 8.565 -0.334 RESID 17 (G): CA 44.566 44.566 44.963 -0.397 RESID 17 (G): H 8.096 8.096 7.712 0.385 RESID 18 (N): HA 4.853 4.853 5.077 -0.224 RESID 18 (N): CA 51.746 51.746 52.099 -0.353 RESID 18 (N): CB 39.290 39.290 42.732 -3.442 RESID 18 (N): H 8.317 8.317 8.750 -0.433 RESID 19 (C): HA 4.819 4.819 5.010 -0.191 RESID 19 (C): CB 40.248 40.248 26.554 13.694 RESID 19 (C): H 8.872 8.872 8.628 0.244 RESID 20 (V): HA 4.694 4.694 4.130 0.564 RESID 20 (V): CB 34.426 34.426 35.241 -0.815 RESID 20 (V): H 9.428 9.428 8.406 1.022 RESID 21 (Y): HA 3.337 3.337 3.771 -0.434 RESID 21 (Y): CA 57.848 57.848 57.977 -0.129 RESID 21 (Y): CB 38.105 38.105 37.968 0.137 RESID 21 (Y): H 8.524 8.524 7.630 0.894 RESID 22 (D): HA 4.233 4.233 4.436 -0.203 RESID 22 (D): CA 52.191 52.191 54.123 -1.932 RESID 22 (D): CB 38.045 38.045 40.281 -2.236 RESID 22 (D): H 7.968 7.968 8.285 -0.317 RESID 23 (A): HA 3.788 3.788 4.123 -0.335 RESID 23 (A): CA 53.421 53.421 54.389 -0.968 RESID 23 (A): CB 18.083 18.083 18.877 -0.794 RESID 23 (A): H 7.706 7.706 8.338 -0.632 RESID 24 (Y): HA 4.441 4.441 4.510 -0.069 RESID 24 (Y): CA 57.291 57.291 57.677 -0.386 RESID 24 (Y): CB 36.979 36.979 38.340 -1.361 RESID 24 (Y): H 7.843 7.843 8.103 -0.260 RESID 25 (G): CA 44.568 44.568 44.767 -0.199 RESID 25 (G): H 7.747 7.747 7.497 0.250 RESID 26 (C): HA 4.688 4.688 4.642 0.046 RESID 26 (C): CB 40.284 40.284 25.951 14.333 RESID 26 (C): H 8.091 8.091 8.171 -0.080 RESID 27 (G): CA 44.754 44.754 44.760 -0.006 RESID 27 (G): H 8.546 8.546 7.813 0.733 RESID 28 (A): HA 4.413 4.413 4.546 -0.133 RESID 28 (A): CA 59.128 59.128 51.747 7.381 RESID 28 (A): CB 18.606 18.606 20.057 -1.451 RESID 28 (A): H 8.016 8.016 8.116 -0.100 N HA C CA CB H RESID 3 (I): ----- -0.079 ----- -0.785 -0.133 -0.054 RESID 4 (D): ----- 0.138 ----- -0.740 -1.202 0.048 RESID 5 (P): ----- 0.102 ----- ----- -1.210 ----- RESID 6 (P): ----- -0.018 ----- -0.268 -0.952 ----- RESID 7 (C): ----- 0.217 ----- ----- 11.545 -0.205 RESID 8 (R): ----- 0.157 ----- -0.916 0.221 -0.070 RESID 9 (F): ----- 0.079 ----- -7.482 0.025 -0.097 RESID 10 (C): ----- -0.261 ----- -0.766 16.734 -0.205 RESID 11 (Y): ----- -0.019 ----- 0.116 -1.767 0.092 RESID 12 (H): ----- 0.234 ----- -1.104 -1.396 0.978 RESID 13 (R): ----- 0.522 ----- -1.933 -0.458 0.152 RESID 14 (D): ----- 0.036 ----- -1.838 -1.141 0.066 RESID 15 (G): ----- ----- ----- -0.022 ----- 0.134 RESID 16 (S): ----- 0.250 ----- -1.792 -0.564 -0.334 RESID 17 (G): ----- ----- ----- -0.397 ----- 0.385 RESID 18 (N): ----- -0.224 ----- -0.353 -3.442 -0.433 RESID 19 (C): ----- -0.191 ----- ----- 13.694 0.244 RESID 20 (V): ----- 0.564 ----- ----- -0.815 1.022 RESID 21 (Y): ----- -0.434 ----- -0.129 0.137 0.894 RESID 22 (D): ----- -0.203 ----- -1.932 -2.236 -0.317 RESID 23 (A): ----- -0.335 ----- -0.968 -0.794 -0.632 RESID 24 (Y): ----- -0.069 ----- -0.386 -1.361 -0.260 RESID 25 (G): ----- ----- ----- -0.199 ----- 0.250 RESID 26 (C): ----- 0.046 ----- ----- 14.333 -0.080 RESID 27 (G): ----- ----- ----- -0.006 ----- 0.733 RESID 28 (A): ----- -0.133 ----- 7.381 -1.451 -0.100 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 31 Average Difference: -0.054 +/- 0.255 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: 2.430 ppm Count: 22 Average Difference: 0.646 +/- 2.398 ppm DATA CS_STAT_INFO CB RMS: 6.052 ppm Count: 23 Average Difference: -1.564 +/- 5.978 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 25 Average Difference: -0.107 +/- 0.436 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.834 -0.221 RESID 2 (S): CA 57.815 57.815 57.899 -0.084 RESID 2 (S): CB 63.213 63.213 64.043 -0.830 RESID 2 (S): H 8.641 8.641 8.221 0.420 RESID 3 (I): HA 4.245 4.245 4.249 -0.004 RESID 3 (I): CA 60.112 60.112 60.680 -0.568 RESID 3 (I): CB 38.386 38.386 39.089 -0.703 RESID 3 (I): H 8.297 8.297 8.319 -0.022 RESID 4 (D): HA 4.906 4.906 4.725 0.181 RESID 4 (D): CA 51.791 51.791 52.509 -0.718 RESID 4 (D): CB 39.326 39.326 40.930 -1.604 RESID 4 (D): H 8.392 8.392 8.409 -0.017 RESID 5 (P): HA 4.695 4.695 4.642 0.053 RESID 5 (P): CB 30.108 30.108 31.260 -1.152 RESID 6 (P): HA 4.480 4.480 4.483 -0.003 RESID 6 (P): CA 62.336 62.336 62.672 -0.336 RESID 6 (P): CB 31.657 31.657 32.590 -0.933 RESID 7 (C): HA 4.705 4.705 4.523 0.182 RESID 7 (C): CB 39.087 39.087 27.632 11.455 RESID 7 (C): H 8.431 8.431 8.637 -0.206 RESID 8 (R): HA 4.232 4.232 4.093 0.139 RESID 8 (R): CA 55.382 55.382 56.307 -0.925 RESID 8 (R): CB 30.646 30.646 30.423 0.223 RESID 8 (R): H 8.371 8.371 8.466 -0.095 RESID 9 (F): HA 4.411 4.411 4.320 0.091 RESID 9 (F): CA 51.750 51.750 59.661 -7.911 RESID 9 (F): CB 38.668 38.668 38.723 -0.055 RESID 9 (F): H 8.304 8.304 8.413 -0.109 RESID 10 (C): HA 3.756 3.756 3.972 -0.216 RESID 10 (C): CA 59.059 59.059 59.787 -0.728 RESID 10 (C): CB 41.365 41.365 24.635 16.730 RESID 10 (C): H 8.564 8.564 8.647 -0.083 RESID 11 (Y): HA 5.100 5.100 5.129 -0.029 RESID 11 (Y): CA 55.859 55.859 55.708 0.152 RESID 11 (Y): CB 40.631 40.631 42.392 -1.761 RESID 11 (Y): H 8.239 8.239 8.127 0.112 RESID 12 (H): HA 5.033 5.033 4.731 0.302 RESID 12 (H): CA 53.614 53.614 54.752 -1.138 RESID 12 (H): CB 30.712 30.712 32.370 -1.658 RESID 12 (H): H 9.283 9.283 8.278 1.005 RESID 13 (R): HA 4.786 4.786 4.363 0.423 RESID 13 (R): CA 55.281 55.281 56.808 -1.527 RESID 13 (R): CB 30.102 30.102 30.069 0.033 RESID 13 (R): H 8.941 8.941 8.800 0.141 RESID 14 (D): HA 4.861 4.861 4.789 0.072 RESID 14 (D): CA 51.413 51.413 53.112 -1.699 RESID 14 (D): CB 40.823 40.823 42.201 -1.378 RESID 14 (D): H 8.831 8.831 8.778 0.053 RESID 15 (G): CA 46.021 46.021 46.051 -0.030 RESID 15 (G): H 8.668 8.668 8.594 0.074 RESID 16 (S): HA 4.614 4.614 4.354 0.260 RESID 16 (S): CA 57.346 57.346 58.793 -1.447 RESID 16 (S): CB 63.633 63.633 63.959 -0.326 RESID 16 (S): H 8.231 8.231 8.585 -0.354 RESID 17 (G): CA 44.566 44.566 44.732 -0.166 RESID 17 (G): H 8.096 8.096 7.726 0.370 RESID 18 (N): HA 4.853 4.853 5.094 -0.241 RESID 18 (N): CA 51.746 51.746 52.035 -0.289 RESID 18 (N): CB 39.290 39.290 42.903 -3.613 RESID 18 (N): H 8.317 8.317 8.899 -0.582 RESID 19 (C): HA 4.819 4.819 5.022 -0.203 RESID 19 (C): CB 40.248 40.248 26.601 13.647 RESID 19 (C): H 8.872 8.872 8.661 0.211 RESID 20 (V): HA 4.694 4.694 4.058 0.636 RESID 20 (V): CB 34.426 34.426 35.025 -0.599 RESID 20 (V): H 9.428 9.428 8.284 1.144 RESID 21 (Y): HA 3.337 3.337 3.805 -0.468 RESID 21 (Y): CA 57.848 57.848 58.113 -0.265 RESID 21 (Y): CB 38.105 38.105 38.032 0.073 RESID 21 (Y): H 8.524 8.524 7.645 0.879 RESID 22 (D): HA 4.233 4.233 4.476 -0.242 RESID 22 (D): CA 52.191 52.191 53.616 -1.425 RESID 22 (D): CB 38.045 38.045 40.179 -2.134 RESID 22 (D): H 7.968 7.968 8.298 -0.330 RESID 23 (A): HA 3.788 3.788 4.177 -0.389 RESID 23 (A): CA 53.421 53.421 54.169 -0.748 RESID 23 (A): CB 18.083 18.083 18.695 -0.612 RESID 23 (A): H 7.706 7.706 8.047 -0.341 RESID 24 (Y): HA 4.441 4.441 4.380 0.061 RESID 24 (Y): CA 57.291 57.291 58.072 -0.780 RESID 24 (Y): CB 36.979 36.979 38.630 -1.651 RESID 24 (Y): H 7.843 7.843 7.818 0.025 RESID 25 (G): CA 44.568 44.568 44.791 -0.223 RESID 25 (G): H 7.747 7.747 7.480 0.267 RESID 26 (C): HA 4.688 4.688 4.744 -0.056 RESID 26 (C): CB 40.284 40.284 26.653 13.631 RESID 26 (C): H 8.091 8.091 8.451 -0.360 RESID 27 (G): CA 44.754 44.754 45.186 -0.432 RESID 27 (G): H 8.546 8.546 8.109 0.437 RESID 28 (A): HA 4.413 4.413 4.484 -0.071 RESID 28 (A): CA 59.128 59.128 52.480 6.648 RESID 28 (A): CB 18.606 18.606 18.957 -0.351 RESID 28 (A): H 8.016 8.016 8.322 -0.306 N HA C CA CB H RESID 3 (I): ----- -0.004 ----- -0.568 -0.703 -0.022 RESID 4 (D): ----- 0.181 ----- -0.718 -1.604 -0.017 RESID 5 (P): ----- 0.053 ----- ----- -1.152 ----- RESID 6 (P): ----- -0.003 ----- -0.336 -0.933 ----- RESID 7 (C): ----- 0.182 ----- ----- 11.455 -0.206 RESID 8 (R): ----- 0.139 ----- -0.925 0.223 -0.095 RESID 9 (F): ----- 0.091 ----- -7.911 -0.055 -0.109 RESID 10 (C): ----- -0.216 ----- -0.728 16.730 -0.083 RESID 11 (Y): ----- -0.029 ----- 0.152 -1.761 0.112 RESID 12 (H): ----- 0.302 ----- -1.138 -1.658 1.005 RESID 13 (R): ----- 0.423 ----- -1.527 0.033 0.141 RESID 14 (D): ----- 0.072 ----- -1.699 -1.378 0.053 RESID 15 (G): ----- ----- ----- -0.030 ----- 0.074 RESID 16 (S): ----- 0.260 ----- -1.447 -0.326 -0.354 RESID 17 (G): ----- ----- ----- -0.166 ----- 0.370 RESID 18 (N): ----- -0.241 ----- -0.289 -3.613 -0.582 RESID 19 (C): ----- -0.203 ----- ----- 13.647 0.211 RESID 20 (V): ----- 0.636 ----- ----- -0.599 1.144 RESID 21 (Y): ----- -0.468 ----- -0.265 0.073 0.879 RESID 22 (D): ----- -0.242 ----- -1.425 -2.134 -0.330 RESID 23 (A): ----- -0.389 ----- -0.748 -0.612 -0.341 RESID 24 (Y): ----- 0.061 ----- -0.780 -1.651 0.025 RESID 25 (G): ----- ----- ----- -0.223 ----- 0.267 RESID 26 (C): ----- -0.056 ----- ----- 13.631 -0.360 RESID 27 (G): ----- ----- ----- -0.432 ----- 0.437 RESID 28 (A): ----- -0.071 ----- 6.648 -0.351 -0.306 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 31 Average Difference: -0.073 +/- 0.269 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: 2.349 ppm Count: 22 Average Difference: 0.665 +/- 2.306 ppm DATA CS_STAT_INFO CB RMS: 5.964 ppm Count: 23 Average Difference: -1.584 +/- 5.880 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 25 Average Difference: -0.093 +/- 0.434 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.789 -0.176 RESID 2 (S): CA 57.815 57.815 57.597 0.218 RESID 2 (S): CB 63.213 63.213 64.010 -0.797 RESID 2 (S): H 8.641 8.641 8.225 0.416 RESID 3 (I): HA 4.245 4.245 4.232 0.013 RESID 3 (I): CA 60.112 60.112 60.830 -0.718 RESID 3 (I): CB 38.386 38.386 39.679 -1.293 RESID 3 (I): H 8.297 8.297 8.228 0.069 RESID 4 (D): HA 4.906 4.906 4.752 0.154 RESID 4 (D): CA 51.791 51.791 52.614 -0.823 RESID 4 (D): CB 39.326 39.326 40.651 -1.325 RESID 4 (D): H 8.392 8.392 8.401 -0.009 RESID 5 (P): HA 4.695 4.695 4.577 0.118 RESID 5 (P): CB 30.108 30.108 31.348 -1.240 RESID 6 (P): HA 4.480 4.480 4.495 -0.015 RESID 6 (P): CA 62.336 62.336 62.580 -0.243 RESID 6 (P): CB 31.657 31.657 32.604 -0.947 RESID 7 (C): HA 4.705 4.705 4.465 0.240 RESID 7 (C): CB 39.087 39.087 27.485 11.601 RESID 7 (C): H 8.431 8.431 8.620 -0.189 RESID 8 (R): HA 4.232 4.232 4.080 0.152 RESID 8 (R): CA 55.382 55.382 56.335 -0.953 RESID 8 (R): CB 30.646 30.646 30.402 0.244 RESID 8 (R): H 8.371 8.371 8.457 -0.086 RESID 9 (F): HA 4.411 4.411 4.328 0.083 RESID 9 (F): CA 51.750 51.750 59.259 -7.509 RESID 9 (F): CB 38.668 38.668 38.618 0.050 RESID 9 (F): H 8.304 8.304 8.421 -0.117 RESID 10 (C): HA 3.756 3.756 4.020 -0.264 RESID 10 (C): CA 59.059 59.059 59.832 -0.773 RESID 10 (C): CB 41.365 41.365 24.620 16.745 RESID 10 (C): H 8.564 8.564 8.773 -0.209 RESID 11 (Y): HA 5.100 5.100 5.121 -0.021 RESID 11 (Y): CA 55.859 55.859 55.776 0.083 RESID 11 (Y): CB 40.631 40.631 42.428 -1.797 RESID 11 (Y): H 8.239 8.239 8.158 0.081 RESID 12 (H): HA 5.033 5.033 4.800 0.233 RESID 12 (H): CA 53.614 53.614 54.699 -1.085 RESID 12 (H): CB 30.712 30.712 32.198 -1.486 RESID 12 (H): H 9.283 9.283 8.311 0.972 RESID 13 (R): HA 4.786 4.786 4.287 0.499 RESID 13 (R): CA 55.281 55.281 57.111 -1.830 RESID 13 (R): CB 30.102 30.102 30.582 -0.480 RESID 13 (R): H 8.941 8.941 8.793 0.148 RESID 14 (D): HA 4.861 4.861 4.819 0.043 RESID 14 (D): CA 51.413 51.413 53.198 -1.785 RESID 14 (D): CB 40.823 40.823 42.030 -1.207 RESID 14 (D): H 8.831 8.831 8.732 0.099 RESID 15 (G): CA 46.021 46.021 46.114 -0.093 RESID 15 (G): H 8.668 8.668 8.455 0.213 RESID 16 (S): HA 4.614 4.614 4.377 0.237 RESID 16 (S): CA 57.346 57.346 59.110 -1.764 RESID 16 (S): CB 63.633 63.633 64.166 -0.533 RESID 16 (S): H 8.231 8.231 8.423 -0.192 RESID 17 (G): CA 44.566 44.566 44.916 -0.350 RESID 17 (G): H 8.096 8.096 7.707 0.389 RESID 18 (N): HA 4.853 4.853 5.059 -0.206 RESID 18 (N): CA 51.746 51.746 52.317 -0.571 RESID 18 (N): CB 39.290 39.290 43.121 -3.831 RESID 18 (N): H 8.317 8.317 8.780 -0.463 RESID 19 (C): HA 4.819 4.819 4.960 -0.141 RESID 19 (C): CB 40.248 40.248 26.586 13.662 RESID 19 (C): H 8.872 8.872 8.617 0.255 RESID 20 (V): HA 4.694 4.694 4.064 0.630 RESID 20 (V): CB 34.426 34.426 34.883 -0.457 RESID 20 (V): H 9.428 9.428 8.449 0.979 RESID 21 (Y): HA 3.337 3.337 3.773 -0.436 RESID 21 (Y): CA 57.848 57.848 58.096 -0.248 RESID 21 (Y): CB 38.105 38.105 37.958 0.147 RESID 21 (Y): H 8.524 8.524 7.622 0.902 RESID 22 (D): HA 4.233 4.233 4.460 -0.227 RESID 22 (D): CA 52.191 52.191 54.010 -1.819 RESID 22 (D): CB 38.045 38.045 40.224 -2.179 RESID 22 (D): H 7.968 7.968 8.288 -0.320 RESID 23 (A): HA 3.788 3.788 4.095 -0.307 RESID 23 (A): CA 53.421 53.421 54.328 -0.907 RESID 23 (A): CB 18.083 18.083 18.822 -0.739 RESID 23 (A): H 7.706 7.706 8.331 -0.625 RESID 24 (Y): HA 4.441 4.441 4.484 -0.043 RESID 24 (Y): CA 57.291 57.291 58.400 -1.109 RESID 24 (Y): CB 36.979 36.979 38.453 -1.474 RESID 24 (Y): H 7.843 7.843 8.107 -0.264 RESID 25 (G): CA 44.568 44.568 44.672 -0.104 RESID 25 (G): H 7.747 7.747 7.490 0.257 RESID 26 (C): HA 4.688 4.688 4.779 -0.091 RESID 26 (C): CB 40.284 40.284 25.938 14.346 RESID 26 (C): H 8.091 8.091 8.371 -0.280 RESID 27 (G): CA 44.754 44.754 45.303 -0.549 RESID 27 (G): H 8.546 8.546 8.337 0.209 RESID 28 (A): HA 4.413 4.413 4.434 -0.021 RESID 28 (A): CA 59.128 59.128 51.875 7.253 RESID 28 (A): CB 18.606 18.606 19.007 -0.401 RESID 28 (A): H 8.016 8.016 7.999 0.017 N HA C CA CB H RESID 3 (I): ----- 0.013 ----- -0.718 -1.293 0.069 RESID 4 (D): ----- 0.154 ----- -0.823 -1.325 -0.009 RESID 5 (P): ----- 0.118 ----- ----- -1.240 ----- RESID 6 (P): ----- -0.015 ----- -0.243 -0.947 ----- RESID 7 (C): ----- 0.240 ----- ----- 11.601 -0.189 RESID 8 (R): ----- 0.152 ----- -0.953 0.244 -0.086 RESID 9 (F): ----- 0.083 ----- -7.509 0.050 -0.117 RESID 10 (C): ----- -0.264 ----- -0.773 16.745 -0.209 RESID 11 (Y): ----- -0.021 ----- 0.083 -1.797 0.081 RESID 12 (H): ----- 0.233 ----- -1.085 -1.486 0.972 RESID 13 (R): ----- 0.499 ----- -1.830 -0.480 0.148 RESID 14 (D): ----- 0.043 ----- -1.785 -1.207 0.099 RESID 15 (G): ----- ----- ----- -0.093 ----- 0.213 RESID 16 (S): ----- 0.237 ----- -1.764 -0.533 -0.192 RESID 17 (G): ----- ----- ----- -0.350 ----- 0.389 RESID 18 (N): ----- -0.206 ----- -0.571 -3.831 -0.463 RESID 19 (C): ----- -0.141 ----- ----- 13.662 0.255 RESID 20 (V): ----- 0.630 ----- ----- -0.457 0.979 RESID 21 (Y): ----- -0.436 ----- -0.248 0.147 0.902 RESID 22 (D): ----- -0.227 ----- -1.819 -2.179 -0.320 RESID 23 (A): ----- -0.307 ----- -0.907 -0.739 -0.625 RESID 24 (Y): ----- -0.043 ----- -1.109 -1.474 -0.264 RESID 25 (G): ----- ----- ----- -0.104 ----- 0.257 RESID 26 (C): ----- -0.091 ----- ----- 14.346 -0.280 RESID 27 (G): ----- ----- ----- -0.549 ----- 0.209 RESID 28 (A): ----- -0.021 ----- 7.253 -0.401 0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 31 Average Difference: -0.057 +/- 0.250 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: 2.420 ppm Count: 22 Average Difference: 0.713 +/- 2.367 ppm DATA CS_STAT_INFO CB RMS: 6.058 ppm Count: 23 Average Difference: -1.592 +/- 5.976 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 25 Average Difference: -0.090 +/- 0.413 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.673 -0.060 RESID 2 (S): CA 57.815 57.815 57.886 -0.071 RESID 2 (S): CB 63.213 63.213 63.855 -0.642 RESID 2 (S): H 8.641 8.641 7.916 0.725 RESID 3 (I): HA 4.245 4.245 4.212 0.033 RESID 3 (I): CA 60.112 60.112 61.051 -0.939 RESID 3 (I): CB 38.386 38.386 38.930 -0.544 RESID 3 (I): H 8.297 8.297 8.358 -0.061 RESID 4 (D): HA 4.906 4.906 4.699 0.207 RESID 4 (D): CA 51.791 51.791 52.605 -0.814 RESID 4 (D): CB 39.326 39.326 41.018 -1.692 RESID 4 (D): H 8.392 8.392 8.413 -0.021 RESID 5 (P): HA 4.695 4.695 4.638 0.057 RESID 5 (P): CB 30.108 30.108 31.276 -1.169 RESID 6 (P): HA 4.480 4.480 4.487 -0.007 RESID 6 (P): CA 62.336 62.336 62.657 -0.321 RESID 6 (P): CB 31.657 31.657 32.586 -0.929 RESID 7 (C): HA 4.705 4.705 4.512 0.193 RESID 7 (C): CB 39.087 39.087 27.577 11.510 RESID 7 (C): H 8.431 8.431 8.642 -0.211 RESID 8 (R): HA 4.232 4.232 4.085 0.147 RESID 8 (R): CA 55.382 55.382 56.267 -0.885 RESID 8 (R): CB 30.646 30.646 30.414 0.232 RESID 8 (R): H 8.371 8.371 8.455 -0.084 RESID 9 (F): HA 4.411 4.411 4.332 0.079 RESID 9 (F): CA 51.750 51.750 59.218 -7.468 RESID 9 (F): CB 38.668 38.668 38.627 0.041 RESID 9 (F): H 8.304 8.304 8.410 -0.106 RESID 10 (C): HA 3.756 3.756 4.020 -0.264 RESID 10 (C): CA 59.059 59.059 59.827 -0.768 RESID 10 (C): CB 41.365 41.365 24.625 16.740 RESID 10 (C): H 8.564 8.564 8.781 -0.217 RESID 11 (Y): HA 5.100 5.100 5.130 -0.030 RESID 11 (Y): CA 55.859 55.859 55.725 0.134 RESID 11 (Y): CB 40.631 40.631 42.400 -1.769 RESID 11 (Y): H 8.239 8.239 8.147 0.092 RESID 12 (H): HA 5.033 5.033 4.808 0.225 RESID 12 (H): CA 53.614 53.614 54.718 -1.104 RESID 12 (H): CB 30.712 30.712 32.167 -1.455 RESID 12 (H): H 9.283 9.283 8.295 0.988 RESID 13 (R): HA 4.786 4.786 4.296 0.490 RESID 13 (R): CA 55.281 55.281 57.155 -1.874 RESID 13 (R): CB 30.102 30.102 30.578 -0.476 RESID 13 (R): H 8.941 8.941 8.799 0.142 RESID 14 (D): HA 4.861 4.861 4.844 0.017 RESID 14 (D): CA 51.413 51.413 53.243 -1.830 RESID 14 (D): CB 40.823 40.823 41.996 -1.173 RESID 14 (D): H 8.831 8.831 8.782 0.049 RESID 15 (G): CA 46.021 46.021 46.204 -0.183 RESID 15 (G): H 8.668 8.668 8.439 0.229 RESID 16 (S): HA 4.614 4.614 4.385 0.229 RESID 16 (S): CA 57.346 57.346 58.875 -1.529 RESID 16 (S): CB 63.633 63.633 64.117 -0.484 RESID 16 (S): H 8.231 8.231 8.385 -0.154 RESID 17 (G): CA 44.566 44.566 44.874 -0.308 RESID 17 (G): H 8.096 8.096 7.674 0.422 RESID 18 (N): HA 4.853 4.853 5.083 -0.230 RESID 18 (N): CA 51.746 51.746 52.202 -0.456 RESID 18 (N): CB 39.290 39.290 42.931 -3.641 RESID 18 (N): H 8.317 8.317 8.790 -0.473 RESID 19 (C): HA 4.819 4.819 5.036 -0.217 RESID 19 (C): CB 40.248 40.248 26.526 13.722 RESID 19 (C): H 8.872 8.872 8.572 0.300 RESID 20 (V): HA 4.694 4.694 4.068 0.626 RESID 20 (V): CB 34.426 34.426 35.340 -0.914 RESID 20 (V): H 9.428 9.428 8.322 1.106 RESID 21 (Y): HA 3.337 3.337 3.809 -0.472 RESID 21 (Y): CA 57.848 57.848 57.951 -0.103 RESID 21 (Y): CB 38.105 38.105 38.166 -0.061 RESID 21 (Y): H 8.524 8.524 7.644 0.880 RESID 22 (D): HA 4.233 4.233 4.477 -0.244 RESID 22 (D): CA 52.191 52.191 53.835 -1.644 RESID 22 (D): CB 38.045 38.045 40.170 -2.125 RESID 22 (D): H 7.968 7.968 8.288 -0.320 RESID 23 (A): HA 3.788 3.788 4.072 -0.284 RESID 23 (A): CA 53.421 53.421 54.249 -0.828 RESID 23 (A): CB 18.083 18.083 18.720 -0.637 RESID 23 (A): H 7.706 7.706 8.298 -0.592 RESID 24 (Y): HA 4.441 4.441 4.463 -0.022 RESID 24 (Y): CA 57.291 57.291 58.609 -1.318 RESID 24 (Y): CB 36.979 36.979 38.563 -1.584 RESID 24 (Y): H 7.843 7.843 8.046 -0.203 RESID 25 (G): CA 44.568 44.568 44.760 -0.192 RESID 25 (G): H 7.747 7.747 7.479 0.268 RESID 26 (C): HA 4.688 4.688 4.705 -0.017 RESID 26 (C): CB 40.284 40.284 26.420 13.864 RESID 26 (C): H 8.091 8.091 8.478 -0.387 RESID 27 (G): CA 44.754 44.754 45.388 -0.634 RESID 27 (G): H 8.546 8.546 8.366 0.180 RESID 28 (A): HA 4.413 4.413 4.442 -0.029 RESID 28 (A): CA 59.128 59.128 52.325 6.803 RESID 28 (A): CB 18.606 18.606 19.190 -0.584 RESID 28 (A): H 8.016 8.016 8.265 -0.249 N HA C CA CB H RESID 3 (I): ----- 0.033 ----- -0.939 -0.544 -0.061 RESID 4 (D): ----- 0.207 ----- -0.814 -1.692 -0.021 RESID 5 (P): ----- 0.057 ----- ----- -1.169 ----- RESID 6 (P): ----- -0.007 ----- -0.321 -0.929 ----- RESID 7 (C): ----- 0.193 ----- ----- 11.510 -0.211 RESID 8 (R): ----- 0.147 ----- -0.885 0.232 -0.084 RESID 9 (F): ----- 0.079 ----- -7.468 0.041 -0.106 RESID 10 (C): ----- -0.264 ----- -0.768 16.740 -0.217 RESID 11 (Y): ----- -0.030 ----- 0.134 -1.769 0.092 RESID 12 (H): ----- 0.225 ----- -1.104 -1.455 0.988 RESID 13 (R): ----- 0.490 ----- -1.874 -0.476 0.142 RESID 14 (D): ----- 0.017 ----- -1.830 -1.173 0.049 RESID 15 (G): ----- ----- ----- -0.183 ----- 0.229 RESID 16 (S): ----- 0.229 ----- -1.529 -0.484 -0.154 RESID 17 (G): ----- ----- ----- -0.308 ----- 0.422 RESID 18 (N): ----- -0.230 ----- -0.456 -3.641 -0.473 RESID 19 (C): ----- -0.217 ----- ----- 13.722 0.300 RESID 20 (V): ----- 0.626 ----- ----- -0.914 1.106 RESID 21 (Y): ----- -0.472 ----- -0.103 -0.061 0.880 RESID 22 (D): ----- -0.244 ----- -1.644 -2.125 -0.320 RESID 23 (A): ----- -0.284 ----- -0.828 -0.637 -0.592 RESID 24 (Y): ----- -0.022 ----- -1.318 -1.584 -0.203 RESID 25 (G): ----- ----- ----- -0.192 ----- 0.268 RESID 26 (C): ----- -0.017 ----- ----- 13.864 -0.387 RESID 27 (G): ----- ----- ----- -0.634 ----- 0.180 RESID 28 (A): ----- -0.029 ----- 6.803 -0.584 -0.249 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 31 Average Difference: -0.079 +/- 0.262 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: 2.349 ppm Count: 22 Average Difference: 0.742 +/- 2.281 ppm DATA CS_STAT_INFO CB RMS: 6.000 ppm Count: 23 Average Difference: -1.575 +/- 5.920 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 25 Average Difference: -0.092 +/- 0.448 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.776 -0.163 RESID 2 (S): CA 57.815 57.815 57.915 -0.100 RESID 2 (S): CB 63.213 63.213 64.481 -1.268 RESID 2 (S): H 8.641 8.641 7.943 0.698 RESID 3 (I): HA 4.245 4.245 4.341 -0.096 RESID 3 (I): CA 60.112 60.112 60.856 -0.744 RESID 3 (I): CB 38.386 38.386 39.076 -0.690 RESID 3 (I): H 8.297 8.297 8.364 -0.067 RESID 4 (D): HA 4.906 4.906 4.715 0.191 RESID 4 (D): CA 51.791 51.791 52.789 -0.998 RESID 4 (D): CB 39.326 39.326 40.741 -1.415 RESID 4 (D): H 8.392 8.392 8.374 0.018 RESID 5 (P): HA 4.695 4.695 4.568 0.127 RESID 5 (P): CB 30.108 30.108 31.343 -1.235 RESID 6 (P): HA 4.480 4.480 4.495 -0.015 RESID 6 (P): CA 62.336 62.336 62.622 -0.286 RESID 6 (P): CB 31.657 31.657 32.625 -0.968 RESID 7 (C): HA 4.705 4.705 4.501 0.204 RESID 7 (C): CB 39.087 39.087 27.593 11.495 RESID 7 (C): H 8.431 8.431 8.630 -0.199 RESID 8 (R): HA 4.232 4.232 4.089 0.143 RESID 8 (R): CA 55.382 55.382 56.325 -0.943 RESID 8 (R): CB 30.646 30.646 30.409 0.237 RESID 8 (R): H 8.371 8.371 8.462 -0.091 RESID 9 (F): HA 4.411 4.411 4.322 0.089 RESID 9 (F): CA 51.750 51.750 59.546 -7.796 RESID 9 (F): CB 38.668 38.668 38.693 -0.025 RESID 9 (F): H 8.304 8.304 8.415 -0.111 RESID 10 (C): HA 3.756 3.756 3.982 -0.226 RESID 10 (C): CA 59.059 59.059 59.798 -0.739 RESID 10 (C): CB 41.365 41.365 24.627 16.738 RESID 10 (C): H 8.564 8.564 8.682 -0.118 RESID 11 (Y): HA 5.100 5.100 5.124 -0.024 RESID 11 (Y): CA 55.859 55.859 55.720 0.139 RESID 11 (Y): CB 40.631 40.631 42.391 -1.760 RESID 11 (Y): H 8.239 8.239 8.126 0.113 RESID 12 (H): HA 5.033 5.033 4.796 0.237 RESID 12 (H): CA 53.614 53.614 54.709 -1.095 RESID 12 (H): CB 30.712 30.712 32.133 -1.421 RESID 12 (H): H 9.283 9.283 8.284 0.999 RESID 13 (R): HA 4.786 4.786 4.276 0.510 RESID 13 (R): CA 55.281 55.281 57.157 -1.876 RESID 13 (R): CB 30.102 30.102 30.565 -0.463 RESID 13 (R): H 8.941 8.941 8.787 0.154 RESID 14 (D): HA 4.861 4.861 4.821 0.040 RESID 14 (D): CA 51.413 51.413 53.231 -1.818 RESID 14 (D): CB 40.823 40.823 41.996 -1.173 RESID 14 (D): H 8.831 8.831 8.762 0.069 RESID 15 (G): CA 46.021 46.021 46.417 -0.396 RESID 15 (G): H 8.668 8.668 8.614 0.054 RESID 16 (S): HA 4.614 4.614 4.409 0.205 RESID 16 (S): CA 57.346 57.346 58.836 -1.490 RESID 16 (S): CB 63.633 63.633 63.792 -0.159 RESID 16 (S): H 8.231 8.231 8.533 -0.301 RESID 17 (G): CA 44.566 44.566 44.964 -0.398 RESID 17 (G): H 8.096 8.096 7.663 0.433 RESID 18 (N): HA 4.853 4.853 5.084 -0.231 RESID 18 (N): CA 51.746 51.746 52.125 -0.379 RESID 18 (N): CB 39.290 39.290 42.801 -3.511 RESID 18 (N): H 8.317 8.317 8.760 -0.443 RESID 19 (C): HA 4.819 4.819 5.016 -0.197 RESID 19 (C): CB 40.248 40.248 26.829 13.419 RESID 19 (C): H 8.872 8.872 8.592 0.280 RESID 20 (V): HA 4.694 4.694 4.036 0.658 RESID 20 (V): CB 34.426 34.426 34.883 -0.457 RESID 20 (V): H 9.428 9.428 8.383 1.045 RESID 21 (Y): HA 3.337 3.337 3.800 -0.463 RESID 21 (Y): CA 57.848 57.848 58.096 -0.248 RESID 21 (Y): CB 38.105 38.105 38.004 0.101 RESID 21 (Y): H 8.524 8.524 7.636 0.888 RESID 22 (D): HA 4.233 4.233 4.455 -0.222 RESID 22 (D): CA 52.191 52.191 53.683 -1.492 RESID 22 (D): CB 38.045 38.045 40.157 -2.112 RESID 22 (D): H 7.968 7.968 8.285 -0.317 RESID 23 (A): HA 3.788 3.788 4.191 -0.403 RESID 23 (A): CA 53.421 53.421 54.207 -0.786 RESID 23 (A): CB 18.083 18.083 18.759 -0.676 RESID 23 (A): H 7.706 7.706 8.069 -0.363 RESID 24 (Y): HA 4.441 4.441 4.383 0.057 RESID 24 (Y): CA 57.291 57.291 57.405 -0.114 RESID 24 (Y): CB 36.979 36.979 38.493 -1.514 RESID 24 (Y): H 7.843 7.843 7.818 0.025 RESID 25 (G): CA 44.568 44.568 44.821 -0.253 RESID 25 (G): H 7.747 7.747 7.486 0.261 RESID 26 (C): HA 4.688 4.688 4.720 -0.032 RESID 26 (C): CB 40.284 40.284 26.456 13.828 RESID 26 (C): H 8.091 8.091 8.446 -0.355 RESID 27 (G): CA 44.754 44.754 45.625 -0.871 RESID 27 (G): H 8.546 8.546 8.382 0.164 RESID 28 (A): HA 4.413 4.413 4.441 -0.028 RESID 28 (A): CA 59.128 59.128 52.123 7.005 RESID 28 (A): CB 18.606 18.606 19.327 -0.721 RESID 28 (A): H 8.016 8.016 8.162 -0.146 N HA C CA CB H RESID 3 (I): ----- -0.096 ----- -0.744 -0.690 -0.067 RESID 4 (D): ----- 0.191 ----- -0.998 -1.415 0.018 RESID 5 (P): ----- 0.127 ----- ----- -1.235 ----- RESID 6 (P): ----- -0.015 ----- -0.286 -0.968 ----- RESID 7 (C): ----- 0.204 ----- ----- 11.495 -0.199 RESID 8 (R): ----- 0.143 ----- -0.943 0.237 -0.091 RESID 9 (F): ----- 0.089 ----- -7.796 -0.025 -0.111 RESID 10 (C): ----- -0.226 ----- -0.739 16.738 -0.118 RESID 11 (Y): ----- -0.024 ----- 0.139 -1.760 0.113 RESID 12 (H): ----- 0.237 ----- -1.095 -1.421 0.999 RESID 13 (R): ----- 0.510 ----- -1.876 -0.463 0.154 RESID 14 (D): ----- 0.040 ----- -1.818 -1.173 0.069 RESID 15 (G): ----- ----- ----- -0.396 ----- 0.054 RESID 16 (S): ----- 0.205 ----- -1.490 -0.159 -0.301 RESID 17 (G): ----- ----- ----- -0.398 ----- 0.433 RESID 18 (N): ----- -0.231 ----- -0.379 -3.511 -0.443 RESID 19 (C): ----- -0.197 ----- ----- 13.419 0.280 RESID 20 (V): ----- 0.658 ----- ----- -0.457 1.045 RESID 21 (Y): ----- -0.463 ----- -0.248 0.101 0.888 RESID 22 (D): ----- -0.222 ----- -1.492 -2.112 -0.317 RESID 23 (A): ----- -0.403 ----- -0.786 -0.676 -0.363 RESID 24 (Y): ----- 0.057 ----- -0.114 -1.514 0.025 RESID 25 (G): ----- ----- ----- -0.253 ----- 0.261 RESID 26 (C): ----- -0.032 ----- ----- 13.828 -0.355 RESID 27 (G): ----- ----- ----- -0.871 ----- 0.164 RESID 28 (A): ----- -0.028 ----- 7.005 -0.721 -0.146 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 31 Average Difference: -0.085 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.406 ppm Count: 22 Average Difference: 0.713 +/- 2.352 ppm DATA CS_STAT_INFO CB RMS: 5.961 ppm Count: 23 Average Difference: -1.576 +/- 5.878 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 25 Average Difference: -0.107 +/- 0.420 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.958 -0.345 RESID 2 (S): CA 57.815 57.815 57.908 -0.093 RESID 2 (S): CB 63.213 63.213 64.673 -1.460 RESID 2 (S): H 8.641 8.641 8.189 0.452 RESID 3 (I): HA 4.245 4.245 4.380 -0.135 RESID 3 (I): CA 60.112 60.112 60.857 -0.745 RESID 3 (I): CB 38.386 38.386 38.732 -0.346 RESID 3 (I): H 8.297 8.297 8.187 0.110 RESID 4 (D): HA 4.906 4.906 4.689 0.217 RESID 4 (D): CA 51.791 51.791 52.793 -1.002 RESID 4 (D): CB 39.326 39.326 40.776 -1.450 RESID 4 (D): H 8.392 8.392 8.420 -0.028 RESID 5 (P): HA 4.695 4.695 4.562 0.133 RESID 5 (P): CB 30.108 30.108 31.348 -1.240 RESID 6 (P): HA 4.480 4.480 4.497 -0.017 RESID 6 (P): CA 62.336 62.336 62.604 -0.268 RESID 6 (P): CB 31.657 31.657 32.620 -0.963 RESID 7 (C): HA 4.705 4.705 4.492 0.213 RESID 7 (C): CB 39.087 39.087 27.537 11.550 RESID 7 (C): H 8.431 8.431 8.643 -0.212 RESID 8 (R): HA 4.232 4.232 4.076 0.156 RESID 8 (R): CA 55.382 55.382 56.334 -0.952 RESID 8 (R): CB 30.646 30.646 30.440 0.206 RESID 8 (R): H 8.371 8.371 8.441 -0.070 RESID 9 (F): HA 4.411 4.411 4.334 0.077 RESID 9 (F): CA 51.750 51.750 59.191 -7.441 RESID 9 (F): CB 38.668 38.668 38.646 0.022 RESID 9 (F): H 8.304 8.304 8.397 -0.093 RESID 10 (C): HA 3.756 3.756 4.024 -0.268 RESID 10 (C): CA 59.059 59.059 59.827 -0.768 RESID 10 (C): CB 41.365 41.365 24.629 16.736 RESID 10 (C): H 8.564 8.564 8.779 -0.215 RESID 11 (Y): HA 5.100 5.100 5.123 -0.023 RESID 11 (Y): CA 55.859 55.859 55.755 0.104 RESID 11 (Y): CB 40.631 40.631 42.409 -1.778 RESID 11 (Y): H 8.239 8.239 8.163 0.076 RESID 12 (H): HA 5.033 5.033 4.809 0.224 RESID 12 (H): CA 53.614 53.614 54.715 -1.101 RESID 12 (H): CB 30.712 30.712 32.156 -1.444 RESID 12 (H): H 9.283 9.283 8.326 0.957 RESID 13 (R): HA 4.786 4.786 4.280 0.506 RESID 13 (R): CA 55.281 55.281 57.151 -1.870 RESID 13 (R): CB 30.102 30.102 30.552 -0.450 RESID 13 (R): H 8.941 8.941 8.800 0.141 RESID 14 (D): HA 4.861 4.861 4.870 -0.009 RESID 14 (D): CA 51.413 51.413 53.190 -1.776 RESID 14 (D): CB 40.823 40.823 41.709 -0.886 RESID 14 (D): H 8.831 8.831 8.844 -0.013 RESID 15 (G): CA 46.021 46.021 46.169 -0.148 RESID 15 (G): H 8.668 8.668 8.676 -0.008 RESID 16 (S): HA 4.614 4.614 4.401 0.213 RESID 16 (S): CA 57.346 57.346 58.699 -1.353 RESID 16 (S): CB 63.633 63.633 64.123 -0.490 RESID 16 (S): H 8.231 8.231 8.333 -0.102 RESID 17 (G): CA 44.566 44.566 44.819 -0.253 RESID 17 (G): H 8.096 8.096 7.810 0.286 RESID 18 (N): HA 4.853 4.853 5.045 -0.192 RESID 18 (N): CA 51.746 51.746 52.259 -0.513 RESID 18 (N): CB 39.290 39.290 42.671 -3.381 RESID 18 (N): H 8.317 8.317 8.954 -0.637 RESID 19 (C): HA 4.819 4.819 4.991 -0.172 RESID 19 (C): CB 40.248 40.248 26.658 13.590 RESID 19 (C): H 8.872 8.872 8.619 0.253 RESID 20 (V): HA 4.694 4.694 4.074 0.620 RESID 20 (V): CB 34.426 34.426 34.936 -0.510 RESID 20 (V): H 9.428 9.428 8.482 0.946 RESID 21 (Y): HA 3.337 3.337 3.776 -0.439 RESID 21 (Y): CA 57.848 57.848 58.123 -0.276 RESID 21 (Y): CB 38.105 38.105 37.956 0.149 RESID 21 (Y): H 8.524 8.524 7.623 0.901 RESID 22 (D): HA 4.233 4.233 4.474 -0.241 RESID 22 (D): CA 52.191 52.191 53.807 -1.617 RESID 22 (D): CB 38.045 38.045 40.168 -2.123 RESID 22 (D): H 7.968 7.968 8.285 -0.317 RESID 23 (A): HA 3.788 3.788 4.072 -0.284 RESID 23 (A): CA 53.421 53.421 54.263 -0.842 RESID 23 (A): CB 18.083 18.083 18.734 -0.651 RESID 23 (A): H 7.706 7.706 8.299 -0.593 RESID 24 (Y): HA 4.441 4.441 4.466 -0.025 RESID 24 (Y): CA 57.291 57.291 58.621 -1.330 RESID 24 (Y): CB 36.979 36.979 38.542 -1.563 RESID 24 (Y): H 7.843 7.843 8.060 -0.217 RESID 25 (G): CA 44.568 44.568 44.710 -0.142 RESID 25 (G): H 7.747 7.747 7.461 0.286 RESID 26 (C): HA 4.688 4.688 4.582 0.106 RESID 26 (C): CB 40.284 40.284 26.296 13.988 RESID 26 (C): H 8.091 8.091 8.168 -0.077 RESID 27 (G): CA 44.754 44.754 44.940 -0.186 RESID 27 (G): H 8.546 8.546 7.913 0.633 RESID 28 (A): HA 4.413 4.413 4.552 -0.139 RESID 28 (A): CA 59.128 59.128 52.017 7.112 RESID 28 (A): CB 18.606 18.606 19.464 -0.858 RESID 28 (A): H 8.016 8.016 8.229 -0.213 N HA C CA CB H RESID 3 (I): ----- -0.135 ----- -0.745 -0.346 0.110 RESID 4 (D): ----- 0.217 ----- -1.002 -1.450 -0.028 RESID 5 (P): ----- 0.133 ----- ----- -1.240 ----- RESID 6 (P): ----- -0.017 ----- -0.268 -0.963 ----- RESID 7 (C): ----- 0.213 ----- ----- 11.550 -0.212 RESID 8 (R): ----- 0.156 ----- -0.952 0.206 -0.070 RESID 9 (F): ----- 0.077 ----- -7.441 0.022 -0.093 RESID 10 (C): ----- -0.268 ----- -0.768 16.736 -0.215 RESID 11 (Y): ----- -0.023 ----- 0.104 -1.778 0.076 RESID 12 (H): ----- 0.224 ----- -1.101 -1.444 0.957 RESID 13 (R): ----- 0.506 ----- -1.870 -0.450 0.141 RESID 14 (D): ----- -0.009 ----- -1.776 -0.886 -0.013 RESID 15 (G): ----- ----- ----- -0.148 ----- -0.008 RESID 16 (S): ----- 0.213 ----- -1.353 -0.490 -0.102 RESID 17 (G): ----- ----- ----- -0.253 ----- 0.286 RESID 18 (N): ----- -0.192 ----- -0.513 -3.381 -0.637 RESID 19 (C): ----- -0.172 ----- ----- 13.590 0.253 RESID 20 (V): ----- 0.620 ----- ----- -0.510 0.946 RESID 21 (Y): ----- -0.439 ----- -0.276 0.149 0.901 RESID 22 (D): ----- -0.241 ----- -1.617 -2.123 -0.317 RESID 23 (A): ----- -0.284 ----- -0.842 -0.651 -0.593 RESID 24 (Y): ----- -0.025 ----- -1.330 -1.563 -0.217 RESID 25 (G): ----- ----- ----- -0.142 ----- 0.286 RESID 26 (C): ----- 0.106 ----- ----- 13.988 -0.077 RESID 27 (G): ----- ----- ----- -0.186 ----- 0.633 RESID 28 (A): ----- -0.139 ----- 7.112 -0.858 -0.213 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 31 Average Difference: -0.055 +/- 0.262 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: 2.377 ppm Count: 22 Average Difference: 0.703 +/- 2.325 ppm DATA CS_STAT_INFO CB RMS: 5.996 ppm Count: 23 Average Difference: -1.593 +/- 5.911 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 25 Average Difference: -0.090 +/- 0.426 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.590 0.023 RESID 2 (S): CA 57.815 57.815 57.825 -0.010 RESID 2 (S): CB 63.213 63.213 63.018 0.195 RESID 2 (S): H 8.641 8.641 8.211 0.430 RESID 3 (I): HA 4.245 4.245 4.224 0.021 RESID 3 (I): CA 60.112 60.112 60.270 -0.158 RESID 3 (I): CB 38.386 38.386 38.464 -0.077 RESID 3 (I): H 8.297 8.297 7.370 0.927 RESID 4 (D): HA 4.906 4.906 4.793 0.113 RESID 4 (D): CA 51.791 51.791 52.577 -0.786 RESID 4 (D): CB 39.326 39.326 40.920 -1.594 RESID 4 (D): H 8.392 8.392 8.381 0.011 RESID 5 (P): HA 4.695 4.695 4.654 0.041 RESID 5 (P): CB 30.108 30.108 31.292 -1.184 RESID 6 (P): HA 4.480 4.480 4.484 -0.004 RESID 6 (P): CA 62.336 62.336 62.661 -0.325 RESID 6 (P): CB 31.657 31.657 32.593 -0.936 RESID 7 (C): HA 4.705 4.705 4.514 0.191 RESID 7 (C): CB 39.087 39.087 27.563 11.524 RESID 7 (C): H 8.431 8.431 8.650 -0.219 RESID 8 (R): HA 4.232 4.232 4.081 0.151 RESID 8 (R): CA 55.382 55.382 56.280 -0.898 RESID 8 (R): CB 30.646 30.646 30.433 0.213 RESID 8 (R): H 8.371 8.371 8.445 -0.074 RESID 9 (F): HA 4.411 4.411 4.336 0.075 RESID 9 (F): CA 51.750 51.750 59.111 -7.361 RESID 9 (F): CB 38.668 38.668 38.619 0.049 RESID 9 (F): H 8.304 8.304 8.404 -0.100 RESID 10 (C): HA 3.756 3.756 4.034 -0.278 RESID 10 (C): CA 59.059 59.059 59.839 -0.780 RESID 10 (C): CB 41.365 41.365 24.637 16.728 RESID 10 (C): H 8.564 8.564 8.806 -0.242 RESID 11 (Y): HA 5.100 5.100 5.132 -0.032 RESID 11 (Y): CA 55.859 55.859 55.741 0.118 RESID 11 (Y): CB 40.631 40.631 42.409 -1.778 RESID 11 (Y): H 8.239 8.239 8.164 0.075 RESID 12 (H): HA 5.033 5.033 4.808 0.225 RESID 12 (H): CA 53.614 53.614 54.733 -1.119 RESID 12 (H): CB 30.712 30.712 32.136 -1.424 RESID 12 (H): H 9.283 9.283 8.328 0.955 RESID 13 (R): HA 4.786 4.786 4.277 0.509 RESID 13 (R): CA 55.281 55.281 57.227 -1.946 RESID 13 (R): CB 30.102 30.102 30.576 -0.475 RESID 13 (R): H 8.941 8.941 8.801 0.140 RESID 14 (D): HA 4.861 4.861 4.852 0.009 RESID 14 (D): CA 51.413 51.413 53.304 -1.891 RESID 14 (D): CB 40.823 40.823 41.940 -1.117 RESID 14 (D): H 8.831 8.831 8.782 0.049 RESID 15 (G): CA 46.021 46.021 45.966 0.055 RESID 15 (G): H 8.668 8.668 8.557 0.111 RESID 16 (S): HA 4.614 4.614 4.397 0.217 RESID 16 (S): CA 57.346 57.346 58.642 -1.296 RESID 16 (S): CB 63.633 63.633 64.084 -0.451 RESID 16 (S): H 8.231 8.231 8.521 -0.290 RESID 17 (G): CA 44.566 44.566 44.867 -0.301 RESID 17 (G): H 8.096 8.096 7.684 0.412 RESID 18 (N): HA 4.853 4.853 5.086 -0.233 RESID 18 (N): CA 51.746 51.746 52.122 -0.376 RESID 18 (N): CB 39.290 39.290 42.763 -3.473 RESID 18 (N): H 8.317 8.317 8.768 -0.451 RESID 19 (C): HA 4.819 4.819 5.011 -0.192 RESID 19 (C): CB 40.248 40.248 26.547 13.701 RESID 19 (C): H 8.872 8.872 8.639 0.233 RESID 20 (V): HA 4.694 4.694 4.148 0.546 RESID 20 (V): CB 34.426 34.426 35.251 -0.825 RESID 20 (V): H 9.428 9.428 8.444 0.984 RESID 21 (Y): HA 3.337 3.337 3.772 -0.435 RESID 21 (Y): CA 57.848 57.848 58.009 -0.161 RESID 21 (Y): CB 38.105 38.105 37.999 0.106 RESID 21 (Y): H 8.524 8.524 7.637 0.887 RESID 22 (D): HA 4.233 4.233 4.475 -0.242 RESID 22 (D): CA 52.191 52.191 53.884 -1.693 RESID 22 (D): CB 38.045 38.045 40.177 -2.132 RESID 22 (D): H 7.968 7.968 8.286 -0.318 RESID 23 (A): HA 3.788 3.788 4.119 -0.331 RESID 23 (A): CA 53.421 53.421 54.067 -0.646 RESID 23 (A): CB 18.083 18.083 18.699 -0.616 RESID 23 (A): H 7.706 7.706 8.074 -0.368 RESID 24 (Y): HA 4.441 4.441 4.353 0.088 RESID 24 (Y): CA 57.291 57.291 58.394 -1.103 RESID 24 (Y): CB 36.979 36.979 38.763 -1.784 RESID 24 (Y): H 7.843 7.843 7.747 0.096 RESID 25 (G): CA 44.568 44.568 44.758 -0.190 RESID 25 (G): H 7.747 7.747 7.472 0.275 RESID 26 (C): HA 4.688 4.688 4.704 -0.016 RESID 26 (C): CB 40.284 40.284 26.433 13.851 RESID 26 (C): H 8.091 8.091 8.492 -0.401 RESID 27 (G): CA 44.754 44.754 45.341 -0.587 RESID 27 (G): H 8.546 8.546 8.325 0.221 RESID 28 (A): HA 4.413 4.413 4.436 -0.023 RESID 28 (A): CA 59.128 59.128 52.319 6.809 RESID 28 (A): CB 18.606 18.606 19.198 -0.592 RESID 28 (A): H 8.016 8.016 8.365 -0.349 N HA C CA CB H RESID 3 (I): ----- 0.021 ----- -0.158 -0.077 0.927 RESID 4 (D): ----- 0.113 ----- -0.786 -1.594 0.011 RESID 5 (P): ----- 0.041 ----- ----- -1.184 ----- RESID 6 (P): ----- -0.004 ----- -0.325 -0.936 ----- RESID 7 (C): ----- 0.191 ----- ----- 11.524 -0.219 RESID 8 (R): ----- 0.151 ----- -0.898 0.213 -0.074 RESID 9 (F): ----- 0.075 ----- -7.361 0.049 -0.100 RESID 10 (C): ----- -0.278 ----- -0.780 16.728 -0.242 RESID 11 (Y): ----- -0.032 ----- 0.118 -1.778 0.075 RESID 12 (H): ----- 0.225 ----- -1.119 -1.424 0.955 RESID 13 (R): ----- 0.509 ----- -1.946 -0.475 0.140 RESID 14 (D): ----- 0.009 ----- -1.891 -1.117 0.049 RESID 15 (G): ----- ----- ----- 0.055 ----- 0.111 RESID 16 (S): ----- 0.217 ----- -1.296 -0.451 -0.290 RESID 17 (G): ----- ----- ----- -0.301 ----- 0.412 RESID 18 (N): ----- -0.233 ----- -0.376 -3.473 -0.451 RESID 19 (C): ----- -0.192 ----- ----- 13.701 0.233 RESID 20 (V): ----- 0.546 ----- ----- -0.825 0.984 RESID 21 (Y): ----- -0.435 ----- -0.161 0.106 0.887 RESID 22 (D): ----- -0.242 ----- -1.693 -2.132 -0.318 RESID 23 (A): ----- -0.331 ----- -0.646 -0.616 -0.368 RESID 24 (Y): ----- 0.088 ----- -1.103 -1.784 0.096 RESID 25 (G): ----- ----- ----- -0.190 ----- 0.275 RESID 26 (C): ----- -0.016 ----- ----- 13.851 -0.401 RESID 27 (G): ----- ----- ----- -0.587 ----- 0.221 RESID 28 (A): ----- -0.023 ----- 6.809 -0.592 -0.349 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 31 Average Difference: -0.079 +/- 0.254 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: 2.317 ppm Count: 22 Average Difference: 0.666 +/- 2.272 ppm DATA CS_STAT_INFO CB RMS: 5.990 ppm Count: 23 Average Difference: -1.648 +/- 5.888 ppm DATA CS_STAT_INFO HN RMS: 0.449 ppm Count: 25 Average Difference: -0.120 +/- 0.442 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.851 -0.238 RESID 2 (S): CA 57.815 57.815 57.800 0.015 RESID 2 (S): CB 63.213 63.213 65.079 -1.866 RESID 2 (S): H 8.641 8.641 8.288 0.353 RESID 3 (I): HA 4.245 4.245 4.361 -0.116 RESID 3 (I): CA 60.112 60.112 60.638 -0.526 RESID 3 (I): CB 38.386 38.386 38.237 0.149 RESID 3 (I): H 8.297 8.297 8.310 -0.013 RESID 4 (D): HA 4.906 4.906 4.755 0.151 RESID 4 (D): CA 51.791 51.791 52.705 -0.914 RESID 4 (D): CB 39.326 39.326 41.058 -1.732 RESID 4 (D): H 8.392 8.392 8.398 -0.006 RESID 5 (P): HA 4.695 4.695 4.634 0.061 RESID 5 (P): CB 30.108 30.108 31.076 -0.968 RESID 6 (P): HA 4.480 4.480 4.468 0.012 RESID 6 (P): CA 62.336 62.336 62.740 -0.404 RESID 6 (P): CB 31.657 31.657 32.484 -0.827 RESID 7 (C): HA 4.705 4.705 4.506 0.199 RESID 7 (C): CB 39.087 39.087 27.572 11.515 RESID 7 (C): H 8.431 8.431 8.641 -0.210 RESID 8 (R): HA 4.232 4.232 4.086 0.146 RESID 8 (R): CA 55.382 55.382 56.296 -0.914 RESID 8 (R): CB 30.646 30.646 30.422 0.223 RESID 8 (R): H 8.371 8.371 8.467 -0.096 RESID 9 (F): HA 4.411 4.411 4.322 0.089 RESID 9 (F): CA 51.750 51.750 59.445 -7.695 RESID 9 (F): CB 38.668 38.668 38.643 0.025 RESID 9 (F): H 8.304 8.304 8.424 -0.120 RESID 10 (C): HA 3.756 3.756 4.004 -0.248 RESID 10 (C): CA 59.059 59.059 59.794 -0.735 RESID 10 (C): CB 41.365 41.365 24.599 16.766 RESID 10 (C): H 8.564 8.564 8.708 -0.144 RESID 11 (Y): HA 5.100 5.100 5.109 -0.009 RESID 11 (Y): CA 55.859 55.859 55.728 0.131 RESID 11 (Y): CB 40.631 40.631 42.436 -1.805 RESID 11 (Y): H 8.239 8.239 8.190 0.049 RESID 12 (H): HA 5.033 5.033 4.819 0.214 RESID 12 (H): CA 53.614 53.614 54.789 -1.175 RESID 12 (H): CB 30.712 30.712 32.028 -1.316 RESID 12 (H): H 9.283 9.283 8.290 0.993 RESID 13 (R): HA 4.786 4.786 4.270 0.516 RESID 13 (R): CA 55.281 55.281 56.983 -1.702 RESID 13 (R): CB 30.102 30.102 30.515 -0.413 RESID 13 (R): H 8.941 8.941 8.788 0.153 RESID 14 (D): HA 4.861 4.861 4.819 0.042 RESID 14 (D): CA 51.413 51.413 53.191 -1.778 RESID 14 (D): CB 40.823 40.823 41.673 -0.850 RESID 14 (D): H 8.831 8.831 8.219 0.612 RESID 15 (G): CA 46.021 46.021 46.569 -0.548 RESID 15 (G): H 8.668 8.668 8.795 -0.127 RESID 16 (S): HA 4.614 4.614 4.466 0.148 RESID 16 (S): CA 57.346 57.346 58.480 -1.134 RESID 16 (S): CB 63.633 63.633 64.230 -0.597 RESID 16 (S): H 8.231 8.231 8.222 0.009 RESID 17 (G): CA 44.566 44.566 44.836 -0.270 RESID 17 (G): H 8.096 8.096 7.950 0.146 RESID 18 (N): HA 4.853 4.853 5.076 -0.223 RESID 18 (N): CA 51.746 51.746 52.280 -0.534 RESID 18 (N): CB 39.290 39.290 42.785 -3.495 RESID 18 (N): H 8.317 8.317 8.701 -0.384 RESID 19 (C): HA 4.819 4.819 4.601 0.218 RESID 19 (C): CB 40.248 40.248 25.863 14.385 RESID 19 (C): H 8.872 8.872 9.055 -0.183 RESID 20 (V): HA 4.694 4.694 4.131 0.563 RESID 20 (V): CB 34.426 34.426 34.978 -0.552 RESID 20 (V): H 9.428 9.428 8.529 0.899 RESID 21 (Y): HA 3.337 3.337 3.727 -0.390 RESID 21 (Y): CA 57.848 57.848 58.057 -0.209 RESID 21 (Y): CB 38.105 38.105 37.879 0.226 RESID 21 (Y): H 8.524 8.524 7.663 0.861 RESID 22 (D): HA 4.233 4.233 4.455 -0.222 RESID 22 (D): CA 52.191 52.191 53.886 -1.695 RESID 22 (D): CB 38.045 38.045 40.214 -2.169 RESID 22 (D): H 7.968 7.968 8.279 -0.311 RESID 23 (A): HA 3.788 3.788 4.056 -0.268 RESID 23 (A): CA 53.421 53.421 54.246 -0.825 RESID 23 (A): CB 18.083 18.083 18.766 -0.683 RESID 23 (A): H 7.706 7.706 8.287 -0.581 RESID 24 (Y): HA 4.441 4.441 4.471 -0.030 RESID 24 (Y): CA 57.291 57.291 58.595 -1.304 RESID 24 (Y): CB 36.979 36.979 38.522 -1.543 RESID 24 (Y): H 7.843 7.843 8.078 -0.235 RESID 25 (G): CA 44.568 44.568 44.769 -0.201 RESID 25 (G): H 7.747 7.747 7.425 0.322 RESID 26 (C): HA 4.688 4.688 4.713 -0.025 RESID 26 (C): CB 40.284 40.284 26.530 13.754 RESID 26 (C): H 8.091 8.091 8.496 -0.405 RESID 27 (G): CA 44.754 44.754 45.374 -0.620 RESID 27 (G): H 8.546 8.546 8.168 0.378 RESID 28 (A): HA 4.413 4.413 4.424 -0.011 RESID 28 (A): CA 59.128 59.128 52.088 7.040 RESID 28 (A): CB 18.606 18.606 18.675 -0.069 RESID 28 (A): H 8.016 8.016 8.299 -0.283 N HA C CA CB H RESID 3 (I): ----- -0.116 ----- -0.526 0.149 -0.013 RESID 4 (D): ----- 0.151 ----- -0.914 -1.732 -0.006 RESID 5 (P): ----- 0.061 ----- ----- -0.968 ----- RESID 6 (P): ----- 0.012 ----- -0.404 -0.827 ----- RESID 7 (C): ----- 0.199 ----- ----- 11.515 -0.210 RESID 8 (R): ----- 0.146 ----- -0.914 0.223 -0.096 RESID 9 (F): ----- 0.089 ----- -7.695 0.025 -0.120 RESID 10 (C): ----- -0.248 ----- -0.735 16.766 -0.144 RESID 11 (Y): ----- -0.009 ----- 0.131 -1.805 0.049 RESID 12 (H): ----- 0.214 ----- -1.175 -1.316 0.993 RESID 13 (R): ----- 0.516 ----- -1.702 -0.413 0.153 RESID 14 (D): ----- 0.042 ----- -1.778 -0.850 0.612 RESID 15 (G): ----- ----- ----- -0.548 ----- -0.127 RESID 16 (S): ----- 0.148 ----- -1.134 -0.597 0.009 RESID 17 (G): ----- ----- ----- -0.270 ----- 0.146 RESID 18 (N): ----- -0.223 ----- -0.534 -3.495 -0.384 RESID 19 (C): ----- 0.218 ----- ----- 14.385 -0.183 RESID 20 (V): ----- 0.563 ----- ----- -0.552 0.899 RESID 21 (Y): ----- -0.390 ----- -0.209 0.226 0.861 RESID 22 (D): ----- -0.222 ----- -1.695 -2.169 -0.311 RESID 23 (A): ----- -0.268 ----- -0.825 -0.683 -0.581 RESID 24 (Y): ----- -0.030 ----- -1.304 -1.543 -0.235 RESID 25 (G): ----- ----- ----- -0.201 ----- 0.322 RESID 26 (C): ----- -0.025 ----- ----- 13.754 -0.405 RESID 27 (G): ----- ----- ----- -0.620 ----- 0.378 RESID 28 (A): ----- -0.011 ----- 7.040 -0.069 -0.283 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 31 Average Difference: -0.091 +/- 0.257 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: 2.398 ppm Count: 22 Average Difference: 0.727 +/- 2.339 ppm DATA CS_STAT_INFO CB RMS: 6.059 ppm Count: 23 Average Difference: -1.659 +/- 5.958 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 25 Average Difference: -0.067 +/- 0.420 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.899 -0.286 RESID 2 (S): CA 57.815 57.815 57.814 0.001 RESID 2 (S): CB 63.213 63.213 64.783 -1.570 RESID 2 (S): H 8.641 8.641 8.372 0.269 RESID 3 (I): HA 4.245 4.245 4.353 -0.108 RESID 3 (I): CA 60.112 60.112 60.983 -0.871 RESID 3 (I): CB 38.386 38.386 39.773 -1.387 RESID 3 (I): H 8.297 8.297 8.294 0.003 RESID 4 (D): HA 4.906 4.906 4.763 0.143 RESID 4 (D): CA 51.791 51.791 52.725 -0.934 RESID 4 (D): CB 39.326 39.326 41.028 -1.702 RESID 4 (D): H 8.392 8.392 8.432 -0.040 RESID 5 (P): HA 4.695 4.695 4.639 0.056 RESID 5 (P): CB 30.108 30.108 31.352 -1.244 RESID 6 (P): HA 4.480 4.480 4.479 0.001 RESID 6 (P): CA 62.336 62.336 62.644 -0.308 RESID 6 (P): CB 31.657 31.657 32.592 -0.935 RESID 7 (C): HA 4.705 4.705 4.501 0.204 RESID 7 (C): CB 39.087 39.087 27.550 11.537 RESID 7 (C): H 8.431 8.431 8.645 -0.214 RESID 8 (R): HA 4.232 4.232 4.073 0.159 RESID 8 (R): CA 55.382 55.382 56.325 -0.943 RESID 8 (R): CB 30.646 30.646 30.447 0.199 RESID 8 (R): H 8.371 8.371 8.444 -0.073 RESID 9 (F): HA 4.411 4.411 4.323 0.088 RESID 9 (F): CA 51.750 51.750 59.487 -7.737 RESID 9 (F): CB 38.668 38.668 38.705 -0.037 RESID 9 (F): H 8.304 8.304 8.396 -0.092 RESID 10 (C): HA 3.756 3.756 3.993 -0.237 RESID 10 (C): CA 59.059 59.059 59.808 -0.749 RESID 10 (C): CB 41.365 41.365 24.601 16.764 RESID 10 (C): H 8.564 8.564 8.682 -0.118 RESID 11 (Y): HA 5.100 5.100 5.107 -0.007 RESID 11 (Y): CA 55.859 55.859 55.728 0.131 RESID 11 (Y): CB 40.631 40.631 42.443 -1.812 RESID 11 (Y): H 8.239 8.239 8.186 0.053 RESID 12 (H): HA 5.033 5.033 4.813 0.220 RESID 12 (H): CA 53.614 53.614 54.779 -1.165 RESID 12 (H): CB 30.712 30.712 32.020 -1.308 RESID 12 (H): H 9.283 9.283 8.281 1.002 RESID 13 (R): HA 4.786 4.786 4.263 0.523 RESID 13 (R): CA 55.281 55.281 56.982 -1.701 RESID 13 (R): CB 30.102 30.102 30.512 -0.410 RESID 13 (R): H 8.941 8.941 8.781 0.160 RESID 14 (D): HA 4.861 4.861 4.801 0.060 RESID 14 (D): CA 51.413 51.413 53.172 -1.759 RESID 14 (D): CB 40.823 40.823 41.652 -0.829 RESID 14 (D): H 8.831 8.831 8.216 0.615 RESID 15 (G): CA 46.021 46.021 46.434 -0.414 RESID 15 (G): H 8.668 8.668 8.772 -0.104 RESID 16 (S): HA 4.614 4.614 4.449 0.165 RESID 16 (S): CA 57.346 57.346 58.337 -0.991 RESID 16 (S): CB 63.633 63.633 64.163 -0.530 RESID 16 (S): H 8.231 8.231 8.214 0.017 RESID 17 (G): CA 44.566 44.566 44.742 -0.176 RESID 17 (G): H 8.096 8.096 7.922 0.174 RESID 18 (N): HA 4.853 4.853 5.060 -0.207 RESID 18 (N): CA 51.746 51.746 51.968 -0.223 RESID 18 (N): CB 39.290 39.290 42.356 -3.066 RESID 18 (N): H 8.317 8.317 8.730 -0.413 RESID 19 (C): HA 4.819 4.819 4.615 0.204 RESID 19 (C): CB 40.248 40.248 25.752 14.496 RESID 19 (C): H 8.872 8.872 8.864 0.008 RESID 20 (V): HA 4.694 4.694 4.129 0.565 RESID 20 (V): CB 34.426 34.426 35.235 -0.809 RESID 20 (V): H 9.428 9.428 8.514 0.914 RESID 21 (Y): HA 3.337 3.337 3.741 -0.404 RESID 21 (Y): CA 57.848 57.848 57.922 -0.074 RESID 21 (Y): CB 38.105 38.105 38.089 0.016 RESID 21 (Y): H 8.524 8.524 7.668 0.856 RESID 22 (D): HA 4.233 4.233 4.433 -0.200 RESID 22 (D): CA 52.191 52.191 54.046 -1.855 RESID 22 (D): CB 38.045 38.045 40.260 -2.215 RESID 22 (D): H 7.968 7.968 8.276 -0.308 RESID 23 (A): HA 3.788 3.788 4.093 -0.305 RESID 23 (A): CA 53.421 53.421 54.333 -0.912 RESID 23 (A): CB 18.083 18.083 18.871 -0.788 RESID 23 (A): H 7.706 7.706 8.312 -0.606 RESID 24 (Y): HA 4.441 4.441 4.500 -0.059 RESID 24 (Y): CA 57.291 57.291 58.051 -0.760 RESID 24 (Y): CB 36.979 36.979 38.383 -1.403 RESID 24 (Y): H 7.843 7.843 8.120 -0.277 RESID 25 (G): CA 44.568 44.568 44.690 -0.122 RESID 25 (G): H 7.747 7.747 7.451 0.296 RESID 26 (C): HA 4.688 4.688 4.768 -0.080 RESID 26 (C): CB 40.284 40.284 25.985 14.299 RESID 26 (C): H 8.091 8.091 8.375 -0.284 RESID 27 (G): CA 44.754 44.754 45.440 -0.686 RESID 27 (G): H 8.546 8.546 8.350 0.196 RESID 28 (A): HA 4.413 4.413 4.464 -0.051 RESID 28 (A): CA 59.128 59.128 52.159 6.969 RESID 28 (A): CB 18.606 18.606 19.154 -0.548 RESID 28 (A): H 8.016 8.016 8.145 -0.129 N HA C CA CB H RESID 3 (I): ----- -0.108 ----- -0.871 -1.387 0.003 RESID 4 (D): ----- 0.143 ----- -0.934 -1.702 -0.040 RESID 5 (P): ----- 0.056 ----- ----- -1.244 ----- RESID 6 (P): ----- 0.001 ----- -0.308 -0.935 ----- RESID 7 (C): ----- 0.204 ----- ----- 11.537 -0.214 RESID 8 (R): ----- 0.159 ----- -0.943 0.199 -0.073 RESID 9 (F): ----- 0.088 ----- -7.737 -0.037 -0.092 RESID 10 (C): ----- -0.237 ----- -0.749 16.764 -0.118 RESID 11 (Y): ----- -0.007 ----- 0.131 -1.812 0.053 RESID 12 (H): ----- 0.220 ----- -1.165 -1.308 1.002 RESID 13 (R): ----- 0.523 ----- -1.701 -0.410 0.160 RESID 14 (D): ----- 0.060 ----- -1.759 -0.829 0.615 RESID 15 (G): ----- ----- ----- -0.414 ----- -0.104 RESID 16 (S): ----- 0.165 ----- -0.991 -0.530 0.017 RESID 17 (G): ----- ----- ----- -0.176 ----- 0.174 RESID 18 (N): ----- -0.207 ----- -0.223 -3.066 -0.413 RESID 19 (C): ----- 0.204 ----- ----- 14.496 0.008 RESID 20 (V): ----- 0.565 ----- ----- -0.809 0.914 RESID 21 (Y): ----- -0.404 ----- -0.074 0.016 0.856 RESID 22 (D): ----- -0.200 ----- -1.855 -2.215 -0.308 RESID 23 (A): ----- -0.305 ----- -0.912 -0.788 -0.606 RESID 24 (Y): ----- -0.059 ----- -0.760 -1.403 -0.277 RESID 25 (G): ----- ----- ----- -0.122 ----- 0.296 RESID 26 (C): ----- -0.080 ----- ----- 14.299 -0.284 RESID 27 (G): ----- ----- ----- -0.686 ----- 0.196 RESID 28 (A): ----- -0.051 ----- 6.969 -0.548 -0.129 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 31 Average Difference: -0.069 +/- 0.249 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.389 ppm Count: 22 Average Difference: 0.694 +/- 2.339 ppm DATA CS_STAT_INFO CB RMS: 6.124 ppm Count: 23 Average Difference: -1.596 +/- 6.045 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 25 Average Difference: -0.076 +/- 0.406 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.837 -0.224 RESID 2 (S): CA 57.815 57.815 57.577 0.238 RESID 2 (S): CB 63.213 63.213 63.987 -0.774 RESID 2 (S): H 8.641 8.641 8.280 0.361 RESID 3 (I): HA 4.245 4.245 4.272 -0.027 RESID 3 (I): CA 60.112 60.112 60.439 -0.327 RESID 3 (I): CB 38.386 38.386 38.241 0.145 RESID 3 (I): H 8.297 8.297 8.310 -0.013 RESID 4 (D): HA 4.906 4.906 4.741 0.165 RESID 4 (D): CA 51.791 51.791 52.550 -0.759 RESID 4 (D): CB 39.326 39.326 40.845 -1.519 RESID 4 (D): H 8.392 8.392 8.356 0.036 RESID 5 (P): HA 4.695 4.695 4.665 0.030 RESID 5 (P): CB 30.108 30.108 30.845 -0.737 RESID 6 (P): HA 4.480 4.480 4.471 0.009 RESID 6 (P): CA 62.336 62.336 62.669 -0.333 RESID 6 (P): CB 31.657 31.657 32.490 -0.833 RESID 7 (C): HA 4.705 4.705 4.529 0.176 RESID 7 (C): CB 39.087 39.087 27.645 11.443 RESID 7 (C): H 8.431 8.431 8.651 -0.220 RESID 8 (R): HA 4.232 4.232 4.082 0.150 RESID 8 (R): CA 55.382 55.382 56.237 -0.855 RESID 8 (R): CB 30.646 30.646 30.427 0.219 RESID 8 (R): H 8.371 8.371 8.457 -0.086 RESID 9 (F): HA 4.411 4.411 4.327 0.084 RESID 9 (F): CA 51.750 51.750 59.215 -7.465 RESID 9 (F): CB 38.668 38.668 38.615 0.052 RESID 9 (F): H 8.304 8.304 8.416 -0.112 RESID 10 (C): HA 3.756 3.756 4.029 -0.273 RESID 10 (C): CA 59.059 59.059 59.837 -0.778 RESID 10 (C): CB 41.365 41.365 24.603 16.762 RESID 10 (C): H 8.564 8.564 8.773 -0.209 RESID 11 (Y): HA 5.100 5.100 5.108 -0.008 RESID 11 (Y): CA 55.859 55.859 55.717 0.142 RESID 11 (Y): CB 40.631 40.631 42.439 -1.808 RESID 11 (Y): H 8.239 8.239 8.197 0.042 RESID 12 (H): HA 5.033 5.033 4.815 0.218 RESID 12 (H): CA 53.614 53.614 54.788 -1.174 RESID 12 (H): CB 30.712 30.712 32.020 -1.308 RESID 12 (H): H 9.283 9.283 8.280 1.003 RESID 13 (R): HA 4.786 4.786 4.263 0.523 RESID 13 (R): CA 55.281 55.281 56.983 -1.702 RESID 13 (R): CB 30.102 30.102 30.515 -0.413 RESID 13 (R): H 8.941 8.941 8.782 0.159 RESID 14 (D): HA 4.861 4.861 4.801 0.060 RESID 14 (D): CA 51.413 51.413 53.156 -1.742 RESID 14 (D): CB 40.823 40.823 41.649 -0.826 RESID 14 (D): H 8.831 8.831 8.212 0.619 RESID 15 (G): CA 46.021 46.021 46.314 -0.293 RESID 15 (G): H 8.668 8.668 8.679 -0.011 RESID 16 (S): HA 4.614 4.614 4.403 0.211 RESID 16 (S): CA 57.346 57.346 58.708 -1.362 RESID 16 (S): CB 63.633 63.633 64.521 -0.888 RESID 16 (S): H 8.231 8.231 8.232 -0.001 RESID 17 (G): CA 44.566 44.566 44.822 -0.256 RESID 17 (G): H 8.096 8.096 8.080 0.016 RESID 18 (N): HA 4.853 4.853 5.056 -0.203 RESID 18 (N): CA 51.746 51.746 52.061 -0.315 RESID 18 (N): CB 39.290 39.290 42.412 -3.122 RESID 18 (N): H 8.317 8.317 8.751 -0.434 RESID 19 (C): HA 4.819 4.819 4.610 0.209 RESID 19 (C): CB 40.248 40.248 25.746 14.502 RESID 19 (C): H 8.872 8.872 8.866 0.006 RESID 20 (V): HA 4.694 4.694 4.130 0.564 RESID 20 (V): CB 34.426 34.426 35.230 -0.804 RESID 20 (V): H 9.428 9.428 8.518 0.910 RESID 21 (Y): HA 3.337 3.337 3.731 -0.394 RESID 21 (Y): CA 57.848 57.848 57.909 -0.061 RESID 21 (Y): CB 38.105 38.105 38.079 0.026 RESID 21 (Y): H 8.524 8.524 7.665 0.859 RESID 22 (D): HA 4.233 4.233 4.430 -0.197 RESID 22 (D): CA 52.191 52.191 54.046 -1.855 RESID 22 (D): CB 38.045 38.045 40.256 -2.211 RESID 22 (D): H 7.968 7.968 8.271 -0.303 RESID 23 (A): HA 3.788 3.788 4.090 -0.302 RESID 23 (A): CA 53.421 53.421 54.336 -0.915 RESID 23 (A): CB 18.083 18.083 18.872 -0.789 RESID 23 (A): H 7.706 7.706 8.309 -0.603 RESID 24 (Y): HA 4.441 4.441 4.501 -0.060 RESID 24 (Y): CA 57.291 57.291 58.006 -0.715 RESID 24 (Y): CB 36.979 36.979 38.374 -1.395 RESID 24 (Y): H 7.843 7.843 8.120 -0.277 RESID 25 (G): CA 44.568 44.568 44.692 -0.124 RESID 25 (G): H 7.747 7.747 7.452 0.295 RESID 26 (C): HA 4.688 4.688 4.777 -0.089 RESID 26 (C): CB 40.284 40.284 25.998 14.286 RESID 26 (C): H 8.091 8.091 8.374 -0.283 RESID 27 (G): CA 44.754 44.754 45.451 -0.697 RESID 27 (G): H 8.546 8.546 8.354 0.192 RESID 28 (A): HA 4.413 4.413 4.414 -0.001 RESID 28 (A): CA 59.128 59.128 51.631 7.497 RESID 28 (A): CB 18.606 18.606 18.758 -0.151 RESID 28 (A): H 8.016 8.016 8.175 -0.159 N HA C CA CB H RESID 3 (I): ----- -0.027 ----- -0.327 0.145 -0.013 RESID 4 (D): ----- 0.165 ----- -0.759 -1.519 0.036 RESID 5 (P): ----- 0.030 ----- ----- -0.737 ----- RESID 6 (P): ----- 0.009 ----- -0.333 -0.833 ----- RESID 7 (C): ----- 0.176 ----- ----- 11.443 -0.220 RESID 8 (R): ----- 0.150 ----- -0.855 0.219 -0.086 RESID 9 (F): ----- 0.084 ----- -7.465 0.052 -0.112 RESID 10 (C): ----- -0.273 ----- -0.778 16.762 -0.209 RESID 11 (Y): ----- -0.008 ----- 0.142 -1.808 0.042 RESID 12 (H): ----- 0.218 ----- -1.174 -1.308 1.003 RESID 13 (R): ----- 0.523 ----- -1.702 -0.413 0.159 RESID 14 (D): ----- 0.060 ----- -1.742 -0.826 0.619 RESID 15 (G): ----- ----- ----- -0.293 ----- -0.011 RESID 16 (S): ----- 0.211 ----- -1.362 -0.888 -0.001 RESID 17 (G): ----- ----- ----- -0.256 ----- 0.016 RESID 18 (N): ----- -0.203 ----- -0.315 -3.122 -0.434 RESID 19 (C): ----- 0.209 ----- ----- 14.502 0.006 RESID 20 (V): ----- 0.564 ----- ----- -0.804 0.910 RESID 21 (Y): ----- -0.394 ----- -0.061 0.026 0.859 RESID 22 (D): ----- -0.197 ----- -1.855 -2.211 -0.303 RESID 23 (A): ----- -0.302 ----- -0.915 -0.789 -0.603 RESID 24 (Y): ----- -0.060 ----- -0.715 -1.395 -0.277 RESID 25 (G): ----- ----- ----- -0.124 ----- 0.295 RESID 26 (C): ----- -0.089 ----- ----- 14.286 -0.283 RESID 27 (G): ----- ----- ----- -0.697 ----- 0.192 RESID 28 (A): ----- -0.001 ----- 7.497 -0.151 -0.159 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 31 Average Difference: -0.073 +/- 0.244 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 22 Average Difference: 0.630 +/- 2.392 ppm DATA CS_STAT_INFO CB RMS: 6.097 ppm Count: 23 Average Difference: -1.733 +/- 5.977 ppm DATA CS_STAT_INFO HN RMS: 0.409 ppm Count: 25 Average Difference: -0.071 +/- 0.411 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.792 -0.179 RESID 2 (S): CA 57.815 57.815 57.740 0.075 RESID 2 (S): CB 63.213 63.213 63.808 -0.595 RESID 2 (S): H 8.641 8.641 8.205 0.436 RESID 3 (I): HA 4.245 4.245 4.411 -0.166 RESID 3 (I): CA 60.112 60.112 59.055 1.057 RESID 3 (I): CB 38.386 38.386 39.796 -1.410 RESID 3 (I): H 8.297 8.297 7.856 0.441 RESID 4 (D): HA 4.906 4.906 4.712 0.194 RESID 4 (D): CA 51.791 51.791 52.823 -1.032 RESID 4 (D): CB 39.326 39.326 40.637 -1.311 RESID 4 (D): H 8.392 8.392 8.311 0.081 RESID 5 (P): HA 4.695 4.695 4.573 0.122 RESID 5 (P): CB 30.108 30.108 31.317 -1.209 RESID 6 (P): HA 4.480 4.480 4.501 -0.021 RESID 6 (P): CA 62.336 62.336 62.665 -0.329 RESID 6 (P): CB 31.657 31.657 32.579 -0.922 RESID 7 (C): HA 4.705 4.705 4.531 0.174 RESID 7 (C): CB 39.087 39.087 27.674 11.414 RESID 7 (C): H 8.431 8.431 8.648 -0.217 RESID 8 (R): HA 4.232 4.232 4.090 0.142 RESID 8 (R): CA 55.382 55.382 56.279 -0.897 RESID 8 (R): CB 30.646 30.646 30.434 0.212 RESID 8 (R): H 8.371 8.371 8.459 -0.088 RESID 9 (F): HA 4.411 4.411 4.327 0.084 RESID 9 (F): CA 51.750 51.750 59.435 -7.685 RESID 9 (F): CB 38.668 38.668 38.673 -0.005 RESID 9 (F): H 8.304 8.304 8.411 -0.107 RESID 10 (C): HA 3.756 3.756 3.995 -0.239 RESID 10 (C): CA 59.059 59.059 59.804 -0.745 RESID 10 (C): CB 41.365 41.365 24.625 16.740 RESID 10 (C): H 8.564 8.564 8.711 -0.147 RESID 11 (Y): HA 5.100 5.100 5.123 -0.023 RESID 11 (Y): CA 55.859 55.859 55.716 0.143 RESID 11 (Y): CB 40.631 40.631 42.402 -1.771 RESID 11 (Y): H 8.239 8.239 8.144 0.095 RESID 12 (H): HA 5.033 5.033 4.737 0.296 RESID 12 (H): CA 53.614 53.614 54.761 -1.147 RESID 12 (H): CB 30.712 30.712 32.378 -1.666 RESID 12 (H): H 9.283 9.283 8.302 0.981 RESID 13 (R): HA 4.786 4.786 4.356 0.430 RESID 13 (R): CA 55.281 55.281 56.802 -1.521 RESID 13 (R): CB 30.102 30.102 30.003 0.099 RESID 13 (R): H 8.941 8.941 8.812 0.129 RESID 14 (D): HA 4.861 4.861 4.831 0.030 RESID 14 (D): CA 51.413 51.413 53.021 -1.608 RESID 14 (D): CB 40.823 40.823 41.892 -1.069 RESID 14 (D): H 8.831 8.831 8.876 -0.045 RESID 15 (G): CA 46.021 46.021 46.244 -0.223 RESID 15 (G): H 8.668 8.668 8.709 -0.041 RESID 16 (S): HA 4.614 4.614 4.349 0.265 RESID 16 (S): CA 57.346 57.346 58.574 -1.228 RESID 16 (S): CB 63.633 63.633 64.008 -0.375 RESID 16 (S): H 8.231 8.231 8.310 -0.079 RESID 17 (G): CA 44.566 44.566 44.890 -0.324 RESID 17 (G): H 8.096 8.096 7.744 0.352 RESID 18 (N): HA 4.853 4.853 5.063 -0.210 RESID 18 (N): CA 51.746 51.746 52.324 -0.578 RESID 18 (N): CB 39.290 39.290 43.199 -3.909 RESID 18 (N): H 8.317 8.317 8.870 -0.553 RESID 19 (C): HA 4.819 4.819 4.986 -0.167 RESID 19 (C): CB 40.248 40.248 26.579 13.669 RESID 19 (C): H 8.872 8.872 8.628 0.244 RESID 20 (V): HA 4.694 4.694 4.069 0.625 RESID 20 (V): CB 34.426 34.426 34.928 -0.502 RESID 20 (V): H 9.428 9.428 8.465 0.963 RESID 21 (Y): HA 3.337 3.337 3.784 -0.447 RESID 21 (Y): CA 57.848 57.848 58.129 -0.281 RESID 21 (Y): CB 38.105 38.105 37.968 0.137 RESID 21 (Y): H 8.524 8.524 7.623 0.901 RESID 22 (D): HA 4.233 4.233 4.475 -0.242 RESID 22 (D): CA 52.191 52.191 53.790 -1.599 RESID 22 (D): CB 38.045 38.045 40.164 -2.119 RESID 22 (D): H 7.968 7.968 8.284 -0.316 RESID 23 (A): HA 3.788 3.788 4.120 -0.332 RESID 23 (A): CA 53.421 53.421 54.083 -0.662 RESID 23 (A): CB 18.083 18.083 18.666 -0.583 RESID 23 (A): H 7.706 7.706 8.066 -0.360 RESID 24 (Y): HA 4.441 4.441 4.360 0.081 RESID 24 (Y): CA 57.291 57.291 58.387 -1.096 RESID 24 (Y): CB 36.979 36.979 38.723 -1.744 RESID 24 (Y): H 7.843 7.843 7.762 0.081 RESID 25 (G): CA 44.568 44.568 44.756 -0.188 RESID 25 (G): H 7.747 7.747 7.469 0.278 RESID 26 (C): HA 4.688 4.688 4.709 -0.021 RESID 26 (C): CB 40.284 40.284 26.419 13.865 RESID 26 (C): H 8.091 8.091 8.468 -0.377 RESID 27 (G): CA 44.754 44.754 45.148 -0.394 RESID 27 (G): H 8.546 8.546 8.482 0.064 RESID 28 (A): HA 4.413 4.413 4.464 -0.051 RESID 28 (A): CA 59.128 59.128 51.898 7.230 RESID 28 (A): CB 18.606 18.606 20.088 -1.482 RESID 28 (A): H 8.016 8.016 7.705 0.311 N HA C CA CB H RESID 3 (I): ----- -0.166 ----- 1.057 -1.410 0.441 RESID 4 (D): ----- 0.194 ----- -1.032 -1.311 0.081 RESID 5 (P): ----- 0.122 ----- ----- -1.209 ----- RESID 6 (P): ----- -0.021 ----- -0.329 -0.922 ----- RESID 7 (C): ----- 0.174 ----- ----- 11.414 -0.217 RESID 8 (R): ----- 0.142 ----- -0.897 0.212 -0.088 RESID 9 (F): ----- 0.084 ----- -7.685 -0.005 -0.107 RESID 10 (C): ----- -0.239 ----- -0.745 16.740 -0.147 RESID 11 (Y): ----- -0.023 ----- 0.143 -1.771 0.095 RESID 12 (H): ----- 0.296 ----- -1.147 -1.666 0.981 RESID 13 (R): ----- 0.430 ----- -1.521 0.099 0.129 RESID 14 (D): ----- 0.030 ----- -1.608 -1.069 -0.045 RESID 15 (G): ----- ----- ----- -0.223 ----- -0.041 RESID 16 (S): ----- 0.265 ----- -1.228 -0.375 -0.079 RESID 17 (G): ----- ----- ----- -0.324 ----- 0.352 RESID 18 (N): ----- -0.210 ----- -0.578 -3.909 -0.553 RESID 19 (C): ----- -0.167 ----- ----- 13.669 0.244 RESID 20 (V): ----- 0.625 ----- ----- -0.502 0.963 RESID 21 (Y): ----- -0.447 ----- -0.281 0.137 0.901 RESID 22 (D): ----- -0.242 ----- -1.599 -2.119 -0.316 RESID 23 (A): ----- -0.332 ----- -0.662 -0.583 -0.360 RESID 24 (Y): ----- 0.081 ----- -1.096 -1.744 0.081 RESID 25 (G): ----- ----- ----- -0.188 ----- 0.278 RESID 26 (C): ----- -0.021 ----- ----- 13.865 -0.377 RESID 27 (G): ----- ----- ----- -0.394 ----- 0.064 RESID 28 (A): ----- -0.051 ----- 7.230 -1.482 0.311 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 31 Average Difference: -0.077 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.409 ppm Count: 22 Average Difference: 0.592 +/- 2.390 ppm DATA CS_STAT_INFO CB RMS: 6.003 ppm Count: 23 Average Difference: -1.542 +/- 5.932 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 25 Average Difference: -0.121 +/- 0.403 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.696 -0.083 RESID 2 (S): CA 57.815 57.815 57.937 -0.122 RESID 2 (S): CB 63.213 63.213 62.454 0.759 RESID 2 (S): H 8.641 8.641 8.453 0.188 RESID 3 (I): HA 4.245 4.245 4.324 -0.079 RESID 3 (I): CA 60.112 60.112 60.638 -0.526 RESID 3 (I): CB 38.386 38.386 39.057 -0.671 RESID 3 (I): H 8.297 8.297 7.242 1.055 RESID 4 (D): HA 4.906 4.906 4.722 0.184 RESID 4 (D): CA 51.791 51.791 52.776 -0.985 RESID 4 (D): CB 39.326 39.326 40.413 -1.087 RESID 4 (D): H 8.392 8.392 8.497 -0.105 RESID 5 (P): HA 4.695 4.695 4.624 0.071 RESID 5 (P): CB 30.108 30.108 31.294 -1.186 RESID 6 (P): HA 4.480 4.480 4.496 -0.016 RESID 6 (P): CA 62.336 62.336 62.638 -0.302 RESID 6 (P): CB 31.657 31.657 32.566 -0.909 RESID 7 (C): HA 4.705 4.705 4.499 0.206 RESID 7 (C): CB 39.087 39.087 27.580 11.507 RESID 7 (C): H 8.431 8.431 8.633 -0.202 RESID 8 (R): HA 4.232 4.232 4.088 0.144 RESID 8 (R): CA 55.382 55.382 56.325 -0.943 RESID 8 (R): CB 30.646 30.646 30.412 0.234 RESID 8 (R): H 8.371 8.371 8.461 -0.090 RESID 9 (F): HA 4.411 4.411 4.325 0.086 RESID 9 (F): CA 51.750 51.750 59.368 -7.618 RESID 9 (F): CB 38.668 38.668 38.643 0.025 RESID 9 (F): H 8.304 8.304 8.423 -0.119 RESID 10 (C): HA 3.756 3.756 4.004 -0.248 RESID 10 (C): CA 59.059 59.059 59.810 -0.752 RESID 10 (C): CB 41.365 41.365 24.637 16.728 RESID 10 (C): H 8.564 8.564 8.729 -0.165 RESID 11 (Y): HA 5.100 5.100 5.117 -0.017 RESID 11 (Y): CA 55.859 55.859 55.739 0.120 RESID 11 (Y): CB 40.631 40.631 42.399 -1.768 RESID 11 (Y): H 8.239 8.239 8.156 0.083 RESID 12 (H): HA 5.033 5.033 4.795 0.238 RESID 12 (H): CA 53.614 53.614 54.699 -1.085 RESID 12 (H): CB 30.712 30.712 32.161 -1.449 RESID 12 (H): H 9.283 9.283 8.307 0.976 RESID 13 (R): HA 4.786 4.786 4.276 0.510 RESID 13 (R): CA 55.281 55.281 57.165 -1.884 RESID 13 (R): CB 30.102 30.102 30.549 -0.448 RESID 13 (R): H 8.941 8.941 8.792 0.149 RESID 14 (D): HA 4.861 4.861 4.812 0.049 RESID 14 (D): CA 51.413 51.413 53.200 -1.787 RESID 14 (D): CB 40.823 40.823 41.985 -1.162 RESID 14 (D): H 8.831 8.831 8.752 0.079 RESID 15 (G): CA 46.021 46.021 46.290 -0.269 RESID 15 (G): H 8.668 8.668 8.419 0.249 RESID 16 (S): HA 4.614 4.614 4.376 0.238 RESID 16 (S): CA 57.346 57.346 58.542 -1.196 RESID 16 (S): CB 63.633 63.633 64.032 -0.399 RESID 16 (S): H 8.231 8.231 8.304 -0.073 RESID 17 (G): CA 44.566 44.566 44.812 -0.246 RESID 17 (G): H 8.096 8.096 7.611 0.485 RESID 18 (N): HA 4.853 4.853 5.065 -0.212 RESID 18 (N): CA 51.746 51.746 52.230 -0.484 RESID 18 (N): CB 39.290 39.290 42.965 -3.675 RESID 18 (N): H 8.317 8.317 8.772 -0.455 RESID 19 (C): HA 4.819 4.819 4.991 -0.172 RESID 19 (C): CB 40.248 40.248 26.462 13.786 RESID 19 (C): H 8.872 8.872 8.639 0.233 RESID 20 (V): HA 4.694 4.694 4.142 0.552 RESID 20 (V): CB 34.426 34.426 35.230 -0.804 RESID 20 (V): H 9.428 9.428 8.442 0.986 RESID 21 (Y): HA 3.337 3.337 3.776 -0.439 RESID 21 (Y): CA 57.848 57.848 58.038 -0.190 RESID 21 (Y): CB 38.105 38.105 38.039 0.066 RESID 21 (Y): H 8.524 8.524 7.636 0.888 RESID 22 (D): HA 4.233 4.233 4.444 -0.211 RESID 22 (D): CA 52.191 52.191 53.638 -1.447 RESID 22 (D): CB 38.045 38.045 40.152 -2.107 RESID 22 (D): H 7.968 7.968 8.280 -0.312 RESID 23 (A): HA 3.788 3.788 4.143 -0.355 RESID 23 (A): CA 53.421 53.421 54.395 -0.974 RESID 23 (A): CB 18.083 18.083 18.849 -0.766 RESID 23 (A): H 7.706 7.706 8.296 -0.590 RESID 24 (Y): HA 4.441 4.441 4.519 -0.078 RESID 24 (Y): CA 57.291 57.291 57.585 -0.294 RESID 24 (Y): CB 36.979 36.979 38.286 -1.307 RESID 24 (Y): H 7.843 7.843 8.071 -0.228 RESID 25 (G): CA 44.568 44.568 44.839 -0.271 RESID 25 (G): H 7.747 7.747 7.482 0.265 RESID 26 (C): HA 4.688 4.688 4.738 -0.050 RESID 26 (C): CB 40.284 40.284 26.522 13.762 RESID 26 (C): H 8.091 8.091 8.447 -0.356 RESID 27 (G): CA 44.754 44.754 45.519 -0.765 RESID 27 (G): H 8.546 8.546 8.378 0.168 RESID 28 (A): HA 4.413 4.413 4.445 -0.032 RESID 28 (A): CA 59.128 59.128 52.140 6.988 RESID 28 (A): CB 18.606 18.606 19.023 -0.417 RESID 28 (A): H 8.016 8.016 8.278 -0.262 N HA C CA CB H RESID 3 (I): ----- -0.079 ----- -0.526 -0.671 1.055 RESID 4 (D): ----- 0.184 ----- -0.985 -1.087 -0.105 RESID 5 (P): ----- 0.071 ----- ----- -1.186 ----- RESID 6 (P): ----- -0.016 ----- -0.302 -0.909 ----- RESID 7 (C): ----- 0.206 ----- ----- 11.507 -0.202 RESID 8 (R): ----- 0.144 ----- -0.943 0.234 -0.090 RESID 9 (F): ----- 0.086 ----- -7.618 0.025 -0.119 RESID 10 (C): ----- -0.248 ----- -0.752 16.728 -0.165 RESID 11 (Y): ----- -0.017 ----- 0.120 -1.768 0.083 RESID 12 (H): ----- 0.238 ----- -1.085 -1.449 0.976 RESID 13 (R): ----- 0.510 ----- -1.884 -0.448 0.149 RESID 14 (D): ----- 0.049 ----- -1.787 -1.162 0.079 RESID 15 (G): ----- ----- ----- -0.269 ----- 0.249 RESID 16 (S): ----- 0.238 ----- -1.196 -0.399 -0.073 RESID 17 (G): ----- ----- ----- -0.246 ----- 0.485 RESID 18 (N): ----- -0.212 ----- -0.484 -3.675 -0.455 RESID 19 (C): ----- -0.172 ----- ----- 13.786 0.233 RESID 20 (V): ----- 0.552 ----- ----- -0.804 0.986 RESID 21 (Y): ----- -0.439 ----- -0.190 0.066 0.888 RESID 22 (D): ----- -0.211 ----- -1.447 -2.107 -0.312 RESID 23 (A): ----- -0.355 ----- -0.974 -0.766 -0.590 RESID 24 (Y): ----- -0.078 ----- -0.294 -1.307 -0.228 RESID 25 (G): ----- ----- ----- -0.271 ----- 0.265 RESID 26 (C): ----- -0.050 ----- ----- 13.762 -0.356 RESID 27 (G): ----- ----- ----- -0.765 ----- 0.168 RESID 28 (A): ----- -0.032 ----- 6.988 -0.417 -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: 0.272 ppm Count: 31 Average Difference: -0.080 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.367 ppm Count: 22 Average Difference: 0.683 +/- 2.319 ppm DATA CS_STAT_INFO CB RMS: 5.986 ppm Count: 23 Average Difference: -1.683 +/- 5.874 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 25 Average Difference: -0.114 +/- 0.458 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.720 -0.107 RESID 2 (S): CA 57.815 57.815 58.431 -0.616 RESID 2 (S): CB 63.213 63.213 63.688 -0.475 RESID 2 (S): H 8.641 8.641 8.083 0.558 RESID 3 (I): HA 4.245 4.245 4.292 -0.047 RESID 3 (I): CA 60.112 60.112 61.078 -0.966 RESID 3 (I): CB 38.386 38.386 38.877 -0.491 RESID 3 (I): H 8.297 8.297 8.176 0.121 RESID 4 (D): HA 4.906 4.906 4.759 0.147 RESID 4 (D): CA 51.791 51.791 52.471 -0.680 RESID 4 (D): CB 39.326 39.326 40.984 -1.658 RESID 4 (D): H 8.392 8.392 8.370 0.022 RESID 5 (P): HA 4.695 4.695 4.645 0.050 RESID 5 (P): CB 30.108 30.108 31.271 -1.163 RESID 6 (P): HA 4.480 4.480 4.463 0.017 RESID 6 (P): CA 62.336 62.336 62.658 -0.322 RESID 6 (P): CB 31.657 31.657 32.693 -1.036 RESID 7 (C): HA 4.705 4.705 4.503 0.202 RESID 7 (C): CB 39.087 39.087 27.760 11.327 RESID 7 (C): H 8.431 8.431 8.589 -0.158 RESID 8 (R): HA 4.232 4.232 4.125 0.107 RESID 8 (R): CA 55.382 55.382 55.759 -0.377 RESID 8 (R): CB 30.646 30.646 30.225 0.421 RESID 8 (R): H 8.371 8.371 8.518 -0.147 RESID 9 (F): HA 4.411 4.411 4.312 0.099 RESID 9 (F): CA 51.750 51.750 59.682 -7.932 RESID 9 (F): CB 38.668 38.668 38.760 -0.092 RESID 9 (F): H 8.304 8.304 8.437 -0.133 RESID 10 (C): HA 3.756 3.756 3.977 -0.221 RESID 10 (C): CA 59.059 59.059 59.799 -0.740 RESID 10 (C): CB 41.365 41.365 24.657 16.708 RESID 10 (C): H 8.564 8.564 8.638 -0.074 RESID 11 (Y): HA 5.100 5.100 5.139 -0.039 RESID 11 (Y): CA 55.859 55.859 55.684 0.175 RESID 11 (Y): CB 40.631 40.631 42.443 -1.812 RESID 11 (Y): H 8.239 8.239 8.089 0.150 RESID 12 (H): HA 5.033 5.033 4.800 0.233 RESID 12 (H): CA 53.614 53.614 54.703 -1.089 RESID 12 (H): CB 30.712 30.712 32.145 -1.433 RESID 12 (H): H 9.283 9.283 8.280 1.003 RESID 13 (R): HA 4.786 4.786 4.261 0.525 RESID 13 (R): CA 55.281 55.281 57.167 -1.886 RESID 13 (R): CB 30.102 30.102 30.562 -0.460 RESID 13 (R): H 8.941 8.941 8.783 0.158 RESID 14 (D): HA 4.861 4.861 4.826 0.035 RESID 14 (D): CA 51.413 51.413 53.242 -1.829 RESID 14 (D): CB 40.823 40.823 42.005 -1.182 RESID 14 (D): H 8.831 8.831 8.755 0.076 RESID 15 (G): CA 46.021 46.021 46.188 -0.167 RESID 15 (G): H 8.668 8.668 8.553 0.115 RESID 16 (S): HA 4.614 4.614 4.388 0.226 RESID 16 (S): CA 57.346 57.346 59.100 -1.754 RESID 16 (S): CB 63.633 63.633 64.116 -0.483 RESID 16 (S): H 8.231 8.231 8.527 -0.296 RESID 17 (G): CA 44.566 44.566 44.840 -0.274 RESID 17 (G): H 8.096 8.096 7.841 0.255 RESID 18 (N): HA 4.853 4.853 5.046 -0.193 RESID 18 (N): CA 51.746 51.746 52.213 -0.467 RESID 18 (N): CB 39.290 39.290 42.950 -3.660 RESID 18 (N): H 8.317 8.317 8.900 -0.583 RESID 19 (C): HA 4.819 4.819 4.999 -0.180 RESID 19 (C): CB 40.248 40.248 26.697 13.551 RESID 19 (C): H 8.872 8.872 8.611 0.261 RESID 20 (V): HA 4.694 4.694 4.031 0.663 RESID 20 (V): CB 34.426 34.426 34.900 -0.474 RESID 20 (V): H 9.428 9.428 8.375 1.053 RESID 21 (Y): HA 3.337 3.337 3.811 -0.474 RESID 21 (Y): CA 57.848 57.848 58.035 -0.187 RESID 21 (Y): CB 38.105 38.105 37.948 0.157 RESID 21 (Y): H 8.524 8.524 7.646 0.878 RESID 22 (D): HA 4.233 4.233 4.439 -0.206 RESID 22 (D): CA 52.191 52.191 53.739 -1.548 RESID 22 (D): CB 38.045 38.045 40.173 -2.128 RESID 22 (D): H 7.968 7.968 8.268 -0.300 RESID 23 (A): HA 3.788 3.788 4.092 -0.304 RESID 23 (A): CA 53.421 53.421 54.086 -0.665 RESID 23 (A): CB 18.083 18.083 18.678 -0.595 RESID 23 (A): H 7.706 7.706 8.336 -0.630 RESID 24 (Y): HA 4.441 4.441 4.505 -0.064 RESID 24 (Y): CA 57.291 57.291 57.840 -0.549 RESID 24 (Y): CB 36.979 36.979 38.340 -1.361 RESID 24 (Y): H 7.843 7.843 8.095 -0.252 RESID 25 (G): CA 44.568 44.568 44.833 -0.265 RESID 25 (G): H 7.747 7.747 7.488 0.259 RESID 26 (C): HA 4.688 4.688 4.704 -0.016 RESID 26 (C): CB 40.284 40.284 26.412 13.872 RESID 26 (C): H 8.091 8.091 8.465 -0.374 RESID 27 (G): CA 44.754 44.754 45.119 -0.365 RESID 27 (G): H 8.546 8.546 8.477 0.069 RESID 28 (A): HA 4.413 4.413 4.476 -0.063 RESID 28 (A): CA 59.128 59.128 51.697 7.431 RESID 28 (A): CB 18.606 18.606 20.052 -1.446 RESID 28 (A): H 8.016 8.016 7.735 0.281 N HA C CA CB H RESID 3 (I): ----- -0.047 ----- -0.966 -0.491 0.121 RESID 4 (D): ----- 0.147 ----- -0.680 -1.658 0.022 RESID 5 (P): ----- 0.050 ----- ----- -1.163 ----- RESID 6 (P): ----- 0.017 ----- -0.322 -1.036 ----- RESID 7 (C): ----- 0.202 ----- ----- 11.327 -0.158 RESID 8 (R): ----- 0.107 ----- -0.377 0.421 -0.147 RESID 9 (F): ----- 0.099 ----- -7.932 -0.092 -0.133 RESID 10 (C): ----- -0.221 ----- -0.740 16.708 -0.074 RESID 11 (Y): ----- -0.039 ----- 0.175 -1.812 0.150 RESID 12 (H): ----- 0.233 ----- -1.089 -1.433 1.003 RESID 13 (R): ----- 0.525 ----- -1.886 -0.460 0.158 RESID 14 (D): ----- 0.035 ----- -1.829 -1.182 0.076 RESID 15 (G): ----- ----- ----- -0.167 ----- 0.115 RESID 16 (S): ----- 0.226 ----- -1.754 -0.483 -0.296 RESID 17 (G): ----- ----- ----- -0.274 ----- 0.255 RESID 18 (N): ----- -0.193 ----- -0.467 -3.660 -0.583 RESID 19 (C): ----- -0.180 ----- ----- 13.551 0.261 RESID 20 (V): ----- 0.663 ----- ----- -0.474 1.053 RESID 21 (Y): ----- -0.474 ----- -0.187 0.157 0.878 RESID 22 (D): ----- -0.206 ----- -1.548 -2.128 -0.300 RESID 23 (A): ----- -0.304 ----- -0.665 -0.595 -0.630 RESID 24 (Y): ----- -0.064 ----- -0.549 -1.361 -0.252 RESID 25 (G): ----- ----- ----- -0.265 ----- 0.259 RESID 26 (C): ----- -0.016 ----- ----- 13.872 -0.374 RESID 27 (G): ----- ----- ----- -0.365 ----- 0.069 RESID 28 (A): ----- -0.063 ----- 7.431 -1.446 0.281 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 31 Average Difference: -0.079 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.483 ppm Count: 22 Average Difference: 0.685 +/- 2.442 ppm DATA CS_STAT_INFO CB RMS: 5.967 ppm Count: 23 Average Difference: -1.569 +/- 5.887 ppm DATA CS_STAT_INFO HN RMS: 0.436 ppm Count: 25 Average Difference: -0.092 +/- 0.435 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.892 -0.279 RESID 2 (S): CA 57.815 57.815 58.083 -0.268 RESID 2 (S): CB 63.213 63.213 64.218 -1.004 RESID 2 (S): H 8.641 8.641 8.372 0.269 RESID 3 (I): HA 4.245 4.245 4.390 -0.145 RESID 3 (I): CA 60.112 60.112 60.923 -0.811 RESID 3 (I): CB 38.386 38.386 38.883 -0.497 RESID 3 (I): H 8.297 8.297 7.993 0.304 RESID 4 (D): HA 4.906 4.906 4.727 0.179 RESID 4 (D): CA 51.791 51.791 52.492 -0.702 RESID 4 (D): CB 39.326 39.326 40.763 -1.437 RESID 4 (D): H 8.392 8.392 8.393 -0.001 RESID 5 (P): HA 4.695 4.695 4.578 0.117 RESID 5 (P): CB 30.108 30.108 31.299 -1.191 RESID 6 (P): HA 4.480 4.480 4.498 -0.018 RESID 6 (P): CA 62.336 62.336 62.648 -0.312 RESID 6 (P): CB 31.657 31.657 32.575 -0.918 RESID 7 (C): HA 4.705 4.705 4.493 0.212 RESID 7 (C): CB 39.087 39.087 27.631 11.456 RESID 7 (C): H 8.431 8.431 8.621 -0.190 RESID 8 (R): HA 4.232 4.232 4.096 0.136 RESID 8 (R): CA 55.382 55.382 55.996 -0.614 RESID 8 (R): CB 30.646 30.646 30.226 0.420 RESID 8 (R): H 8.371 8.371 8.468 -0.097 RESID 9 (F): HA 4.411 4.411 4.339 0.072 RESID 9 (F): CA 51.750 51.750 59.422 -7.672 RESID 9 (F): CB 38.668 38.668 38.893 -0.225 RESID 9 (F): H 8.304 8.304 8.340 -0.036 RESID 10 (C): HA 3.756 3.756 3.986 -0.230 RESID 10 (C): CA 59.059 59.059 59.800 -0.741 RESID 10 (C): CB 41.365 41.365 24.642 16.724 RESID 10 (C): H 8.564 8.564 8.666 -0.102 RESID 11 (Y): HA 5.100 5.100 5.148 -0.048 RESID 11 (Y): CA 55.859 55.859 55.693 0.166 RESID 11 (Y): CB 40.631 40.631 42.452 -1.821 RESID 11 (Y): H 8.239 8.239 8.111 0.129 RESID 12 (H): HA 5.033 5.033 4.805 0.228 RESID 12 (H): CA 53.614 53.614 54.719 -1.105 RESID 12 (H): CB 30.712 30.712 32.145 -1.433 RESID 12 (H): H 9.283 9.283 8.288 0.995 RESID 13 (R): HA 4.786 4.786 4.277 0.509 RESID 13 (R): CA 55.281 55.281 57.178 -1.897 RESID 13 (R): CB 30.102 30.102 30.578 -0.476 RESID 13 (R): H 8.941 8.941 8.788 0.153 RESID 14 (D): HA 4.861 4.861 4.840 0.021 RESID 14 (D): CA 51.413 51.413 53.269 -1.856 RESID 14 (D): CB 40.823 40.823 42.004 -1.181 RESID 14 (D): H 8.831 8.831 8.771 0.060 RESID 15 (G): CA 46.021 46.021 46.202 -0.181 RESID 15 (G): H 8.668 8.668 8.572 0.096 RESID 16 (S): HA 4.614 4.614 4.397 0.217 RESID 16 (S): CA 57.346 57.346 59.149 -1.803 RESID 16 (S): CB 63.633 63.633 64.133 -0.500 RESID 16 (S): H 8.231 8.231 8.547 -0.316 RESID 17 (G): CA 44.566 44.566 44.828 -0.262 RESID 17 (G): H 8.096 8.096 7.840 0.256 RESID 18 (N): HA 4.853 4.853 5.043 -0.190 RESID 18 (N): CA 51.746 51.746 52.325 -0.579 RESID 18 (N): CB 39.290 39.290 42.925 -3.635 RESID 18 (N): H 8.317 8.317 8.901 -0.584 RESID 19 (C): HA 4.819 4.819 5.016 -0.197 RESID 19 (C): CB 40.248 40.248 26.316 13.932 RESID 19 (C): H 8.872 8.872 8.616 0.256 RESID 20 (V): HA 4.694 4.694 4.075 0.619 RESID 20 (V): CB 34.426 34.426 35.331 -0.905 RESID 20 (V): H 9.428 9.428 8.234 1.194 RESID 21 (Y): HA 3.337 3.337 3.825 -0.488 RESID 21 (Y): CA 57.848 57.848 57.908 -0.060 RESID 21 (Y): CB 38.105 38.105 38.148 -0.043 RESID 21 (Y): H 8.524 8.524 7.659 0.865 RESID 22 (D): HA 4.233 4.233 4.465 -0.232 RESID 22 (D): CA 52.191 52.191 53.785 -1.594 RESID 22 (D): CB 38.045 38.045 40.199 -2.154 RESID 22 (D): H 7.968 7.968 8.276 -0.308 RESID 23 (A): HA 3.788 3.788 4.061 -0.273 RESID 23 (A): CA 53.421 53.421 54.037 -0.616 RESID 23 (A): CB 18.083 18.083 18.605 -0.522 RESID 23 (A): H 7.706 7.706 8.335 -0.629 RESID 24 (Y): HA 4.441 4.441 4.475 -0.034 RESID 24 (Y): CA 57.291 57.291 58.561 -1.270 RESID 24 (Y): CB 36.979 36.979 38.488 -1.509 RESID 24 (Y): H 7.843 7.843 8.090 -0.247 RESID 25 (G): CA 44.568 44.568 44.786 -0.218 RESID 25 (G): H 7.747 7.747 7.470 0.277 RESID 26 (C): HA 4.688 4.688 4.705 -0.017 RESID 26 (C): CB 40.284 40.284 26.515 13.769 RESID 26 (C): H 8.091 8.091 8.476 -0.385 RESID 27 (G): CA 44.754 44.754 45.221 -0.467 RESID 27 (G): H 8.546 8.546 8.118 0.428 RESID 28 (A): HA 4.413 4.413 4.442 -0.029 RESID 28 (A): CA 59.128 59.128 52.141 6.987 RESID 28 (A): CB 18.606 18.606 18.851 -0.245 RESID 28 (A): H 8.016 8.016 8.094 -0.078 N HA C CA CB H RESID 3 (I): ----- -0.145 ----- -0.811 -0.497 0.304 RESID 4 (D): ----- 0.179 ----- -0.702 -1.437 -0.001 RESID 5 (P): ----- 0.117 ----- ----- -1.191 ----- RESID 6 (P): ----- -0.018 ----- -0.312 -0.918 ----- RESID 7 (C): ----- 0.212 ----- ----- 11.456 -0.190 RESID 8 (R): ----- 0.136 ----- -0.614 0.420 -0.097 RESID 9 (F): ----- 0.072 ----- -7.672 -0.225 -0.036 RESID 10 (C): ----- -0.230 ----- -0.741 16.724 -0.102 RESID 11 (Y): ----- -0.048 ----- 0.166 -1.821 0.129 RESID 12 (H): ----- 0.228 ----- -1.105 -1.433 0.995 RESID 13 (R): ----- 0.509 ----- -1.897 -0.476 0.153 RESID 14 (D): ----- 0.021 ----- -1.856 -1.181 0.060 RESID 15 (G): ----- ----- ----- -0.181 ----- 0.096 RESID 16 (S): ----- 0.217 ----- -1.803 -0.500 -0.316 RESID 17 (G): ----- ----- ----- -0.262 ----- 0.256 RESID 18 (N): ----- -0.190 ----- -0.579 -3.635 -0.584 RESID 19 (C): ----- -0.197 ----- ----- 13.932 0.256 RESID 20 (V): ----- 0.619 ----- ----- -0.905 1.194 RESID 21 (Y): ----- -0.488 ----- -0.060 -0.043 0.865 RESID 22 (D): ----- -0.232 ----- -1.594 -2.154 -0.308 RESID 23 (A): ----- -0.273 ----- -0.616 -0.522 -0.629 RESID 24 (Y): ----- -0.034 ----- -1.270 -1.509 -0.247 RESID 25 (G): ----- ----- ----- -0.218 ----- 0.277 RESID 26 (C): ----- -0.017 ----- ----- 13.769 -0.385 RESID 27 (G): ----- ----- ----- -0.467 ----- 0.428 RESID 28 (A): ----- -0.029 ----- 6.987 -0.245 -0.078 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 31 Average Difference: -0.069 +/- 0.268 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: 2.400 ppm Count: 22 Average Difference: 0.722 +/- 2.343 ppm DATA CS_STAT_INFO CB RMS: 6.003 ppm Count: 23 Average Difference: -1.591 +/- 5.919 ppm DATA CS_STAT_INFO HN RMS: 0.446 ppm Count: 25 Average Difference: -0.092 +/- 0.446 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.797 -0.184 RESID 2 (S): CA 57.815 57.815 58.087 -0.272 RESID 2 (S): CB 63.213 63.213 64.152 -0.939 RESID 2 (S): H 8.641 8.641 7.988 0.653 RESID 3 (I): HA 4.245 4.245 4.429 -0.184 RESID 3 (I): CA 60.112 60.112 60.815 -0.703 RESID 3 (I): CB 38.386 38.386 38.738 -0.352 RESID 3 (I): H 8.297 8.297 8.239 0.058 RESID 4 (D): HA 4.906 4.906 4.797 0.109 RESID 4 (D): CA 51.791 51.791 52.607 -0.816 RESID 4 (D): CB 39.326 39.326 40.819 -1.493 RESID 4 (D): H 8.392 8.392 8.379 0.013 RESID 5 (P): HA 4.695 4.695 4.587 0.108 RESID 5 (P): CB 30.108 30.108 31.346 -1.238 RESID 6 (P): HA 4.480 4.480 4.496 -0.016 RESID 6 (P): CA 62.336 62.336 62.592 -0.256 RESID 6 (P): CB 31.657 31.657 32.615 -0.958 RESID 7 (C): HA 4.705 4.705 4.479 0.226 RESID 7 (C): CB 39.087 39.087 27.509 11.578 RESID 7 (C): H 8.431 8.431 8.634 -0.203 RESID 8 (R): HA 4.232 4.232 4.073 0.159 RESID 8 (R): CA 55.382 55.382 56.329 -0.947 RESID 8 (R): CB 30.646 30.646 30.428 0.218 RESID 8 (R): H 8.371 8.371 8.438 -0.067 RESID 9 (F): HA 4.411 4.411 4.331 0.080 RESID 9 (F): CA 51.750 51.750 59.317 -7.567 RESID 9 (F): CB 38.668 38.668 38.685 -0.017 RESID 9 (F): H 8.304 8.304 8.393 -0.089 RESID 10 (C): HA 3.756 3.756 4.004 -0.248 RESID 10 (C): CA 59.059 59.059 59.830 -0.770 RESID 10 (C): CB 41.365 41.365 24.620 16.745 RESID 10 (C): H 8.564 8.564 8.741 -0.177 RESID 11 (Y): HA 5.100 5.100 5.128 -0.028 RESID 11 (Y): CA 55.859 55.859 55.756 0.103 RESID 11 (Y): CB 40.631 40.631 42.412 -1.781 RESID 11 (Y): H 8.239 8.239 8.140 0.099 RESID 12 (H): HA 5.033 5.033 4.809 0.224 RESID 12 (H): CA 53.614 53.614 54.723 -1.109 RESID 12 (H): CB 30.712 30.712 32.128 -1.416 RESID 12 (H): H 9.283 9.283 8.303 0.980 RESID 13 (R): HA 4.786 4.786 4.284 0.502 RESID 13 (R): CA 55.281 55.281 57.176 -1.895 RESID 13 (R): CB 30.102 30.102 30.588 -0.486 RESID 13 (R): H 8.941 8.941 8.796 0.145 RESID 14 (D): HA 4.861 4.861 4.850 0.011 RESID 14 (D): CA 51.413 51.413 53.272 -1.859 RESID 14 (D): CB 40.823 40.823 42.014 -1.191 RESID 14 (D): H 8.831 8.831 8.776 0.055 RESID 15 (G): CA 46.021 46.021 46.049 -0.028 RESID 15 (G): H 8.668 8.668 8.602 0.066 RESID 16 (S): HA 4.614 4.614 4.364 0.250 RESID 16 (S): CA 57.346 57.346 58.388 -1.042 RESID 16 (S): CB 63.633 63.633 64.049 -0.416 RESID 16 (S): H 8.231 8.231 8.308 -0.077 RESID 17 (G): CA 44.566 44.566 45.092 -0.526 RESID 17 (G): H 8.096 8.096 7.849 0.247 RESID 18 (N): HA 4.853 4.853 5.050 -0.197 RESID 18 (N): CA 51.746 51.746 52.056 -0.310 RESID 18 (N): CB 39.290 39.290 42.834 -3.545 RESID 18 (N): H 8.317 8.317 8.802 -0.485 RESID 19 (C): HA 4.819 4.819 5.027 -0.208 RESID 19 (C): CB 40.248 40.248 26.471 13.777 RESID 19 (C): H 8.872 8.872 8.580 0.292 RESID 20 (V): HA 4.694 4.694 4.071 0.623 RESID 20 (V): CB 34.426 34.426 35.349 -0.923 RESID 20 (V): H 9.428 9.428 8.324 1.104 RESID 21 (Y): HA 3.337 3.337 3.811 -0.474 RESID 21 (Y): CA 57.848 57.848 58.002 -0.154 RESID 21 (Y): CB 38.105 38.105 38.189 -0.084 RESID 21 (Y): H 8.524 8.524 7.649 0.875 RESID 22 (D): HA 4.233 4.233 4.482 -0.249 RESID 22 (D): CA 52.191 52.191 53.628 -1.437 RESID 22 (D): CB 38.045 38.045 40.180 -2.135 RESID 22 (D): H 7.968 7.968 8.292 -0.324 RESID 23 (A): HA 3.788 3.788 4.087 -0.299 RESID 23 (A): CA 53.421 53.421 54.257 -0.836 RESID 23 (A): CB 18.083 18.083 18.688 -0.605 RESID 23 (A): H 7.706 7.706 8.275 -0.569 RESID 24 (Y): HA 4.441 4.441 4.465 -0.024 RESID 24 (Y): CA 57.291 57.291 58.528 -1.236 RESID 24 (Y): CB 36.979 36.979 38.558 -1.579 RESID 24 (Y): H 7.843 7.843 8.038 -0.195 RESID 25 (G): CA 44.568 44.568 44.646 -0.078 RESID 25 (G): H 7.747 7.747 7.477 0.270 RESID 26 (C): HA 4.688 4.688 4.813 -0.125 RESID 26 (C): CB 40.284 40.284 25.992 14.292 RESID 26 (C): H 8.091 8.091 8.279 -0.188 RESID 27 (G): CA 44.754 44.754 45.396 -0.642 RESID 27 (G): H 8.546 8.546 8.348 0.198 RESID 28 (A): HA 4.413 4.413 4.450 -0.037 RESID 28 (A): CA 59.128 59.128 51.958 7.170 RESID 28 (A): CB 18.606 18.606 19.045 -0.439 RESID 28 (A): H 8.016 8.016 8.033 -0.017 N HA C CA CB H RESID 3 (I): ----- -0.184 ----- -0.703 -0.352 0.058 RESID 4 (D): ----- 0.109 ----- -0.816 -1.493 0.013 RESID 5 (P): ----- 0.108 ----- ----- -1.238 ----- RESID 6 (P): ----- -0.016 ----- -0.256 -0.958 ----- RESID 7 (C): ----- 0.226 ----- ----- 11.578 -0.203 RESID 8 (R): ----- 0.159 ----- -0.947 0.218 -0.067 RESID 9 (F): ----- 0.080 ----- -7.567 -0.017 -0.089 RESID 10 (C): ----- -0.248 ----- -0.770 16.745 -0.177 RESID 11 (Y): ----- -0.028 ----- 0.103 -1.781 0.099 RESID 12 (H): ----- 0.224 ----- -1.109 -1.416 0.980 RESID 13 (R): ----- 0.502 ----- -1.895 -0.486 0.145 RESID 14 (D): ----- 0.011 ----- -1.859 -1.191 0.055 RESID 15 (G): ----- ----- ----- -0.028 ----- 0.066 RESID 16 (S): ----- 0.250 ----- -1.042 -0.416 -0.077 RESID 17 (G): ----- ----- ----- -0.526 ----- 0.247 RESID 18 (N): ----- -0.197 ----- -0.310 -3.545 -0.485 RESID 19 (C): ----- -0.208 ----- ----- 13.777 0.292 RESID 20 (V): ----- 0.623 ----- ----- -0.923 1.104 RESID 21 (Y): ----- -0.474 ----- -0.154 -0.084 0.875 RESID 22 (D): ----- -0.249 ----- -1.437 -2.135 -0.324 RESID 23 (A): ----- -0.299 ----- -0.836 -0.605 -0.569 RESID 24 (Y): ----- -0.024 ----- -1.236 -1.579 -0.195 RESID 25 (G): ----- ----- ----- -0.078 ----- 0.270 RESID 26 (C): ----- -0.125 ----- ----- 14.292 -0.188 RESID 27 (G): ----- ----- ----- -0.642 ----- 0.198 RESID 28 (A): ----- -0.037 ----- 7.170 -0.439 -0.017 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 31 Average Difference: -0.047 +/- 0.257 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: 2.393 ppm Count: 22 Average Difference: 0.691 +/- 2.344 ppm DATA CS_STAT_INFO CB RMS: 6.052 ppm Count: 23 Average Difference: -1.609 +/- 5.965 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 25 Average Difference: -0.107 +/- 0.419 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (S): HA 4.613 4.613 4.708 -0.095 RESID 2 (S): CA 57.815 57.815 58.224 -0.409 RESID 2 (S): CB 63.213 63.213 63.325 -0.112 RESID 2 (S): H 8.641 8.641 8.307 0.334 RESID 3 (I): HA 4.245 4.245 4.278 -0.033 RESID 3 (I): CA 60.112 60.112 60.248 -0.136 RESID 3 (I): CB 38.386 38.386 38.984 -0.598 RESID 3 (I): H 8.297 8.297 7.427 0.870 RESID 4 (D): HA 4.906 4.906 4.778 0.128 RESID 4 (D): CA 51.791 51.791 52.463 -0.672 RESID 4 (D): CB 39.326 39.326 40.632 -1.306 RESID 4 (D): H 8.392 8.392 8.334 0.058 RESID 5 (P): HA 4.695 4.695 4.642 0.053 RESID 5 (P): CB 30.108 30.108 31.247 -1.139 RESID 6 (P): HA 4.480 4.480 4.486 -0.006 RESID 6 (P): CA 62.336 62.336 62.668 -0.332 RESID 6 (P): CB 31.657 31.657 32.595 -0.938 RESID 7 (C): HA 4.705 4.705 4.525 0.180 RESID 7 (C): CB 39.087 39.087 27.613 11.474 RESID 7 (C): H 8.431 8.431 8.647 -0.216 RESID 8 (R): HA 4.232 4.232 4.085 0.147 RESID 8 (R): CA 55.382 55.382 56.264 -0.882 RESID 8 (R): CB 30.646 30.646 30.423 0.223 RESID 8 (R): H 8.371 8.371 8.451 -0.080 RESID 9 (F): HA 4.411 4.411 4.333 0.078 RESID 9 (F): CA 51.750 51.750 59.126 -7.376 RESID 9 (F): CB 38.668 38.668 38.601 0.067 RESID 9 (F): H 8.304 8.304 8.411 -0.107 RESID 10 (C): HA 3.756 3.756 4.033 -0.277 RESID 10 (C): CA 59.059 59.059 59.838 -0.779 RESID 10 (C): CB 41.365 41.365 24.633 16.732 RESID 10 (C): H 8.564 8.564 8.811 -0.247 RESID 11 (Y): HA 5.100 5.100 5.127 -0.027 RESID 11 (Y): CA 55.859 55.859 55.729 0.130 RESID 11 (Y): CB 40.631 40.631 42.394 -1.763 RESID 11 (Y): H 8.239 8.239 8.156 0.083 RESID 12 (H): HA 5.033 5.033 4.760 0.273 RESID 12 (H): CA 53.614 53.614 54.779 -1.165 RESID 12 (H): CB 30.712 30.712 32.150 -1.438 RESID 12 (H): H 9.283 9.283 8.322 0.961 RESID 13 (R): HA 4.786 4.786 4.227 0.559 RESID 13 (R): CA 55.281 55.281 56.971 -1.690 RESID 13 (R): CB 30.102 30.102 29.925 0.177 RESID 13 (R): H 8.941 8.941 8.791 0.150 RESID 14 (D): HA 4.861 4.861 4.798 0.063 RESID 14 (D): CA 51.413 51.413 53.190 -1.777 RESID 14 (D): CB 40.823 40.823 41.830 -1.007 RESID 14 (D): H 8.831 8.831 8.063 0.768 RESID 15 (G): CA 46.021 46.021 46.436 -0.415 RESID 15 (G): H 8.668 8.668 8.525 0.143 RESID 16 (S): HA 4.614 4.614 4.344 0.270 RESID 16 (S): CA 57.346 57.346 59.229 -1.883 RESID 16 (S): CB 63.633 63.633 63.776 -0.143 RESID 16 (S): H 8.231 8.231 8.077 0.154 RESID 17 (G): CA 44.566 44.566 44.789 -0.223 RESID 17 (G): H 8.096 8.096 7.816 0.280 RESID 18 (N): HA 4.853 4.853 5.051 -0.198 RESID 18 (N): CA 51.746 51.746 52.362 -0.616 RESID 18 (N): CB 39.290 39.290 42.619 -3.329 RESID 18 (N): H 8.317 8.317 9.087 -0.770 RESID 19 (C): HA 4.819 4.819 4.717 0.102 RESID 19 (C): CB 40.248 40.248 26.408 13.840 RESID 19 (C): H 8.872 8.872 8.950 -0.078 RESID 20 (V): HA 4.694 4.694 4.067 0.627 RESID 20 (V): CB 34.426 34.426 35.078 -0.652 RESID 20 (V): H 9.428 9.428 8.260 1.168 RESID 21 (Y): HA 3.337 3.337 3.776 -0.439 RESID 21 (Y): CA 57.848 57.848 58.135 -0.286 RESID 21 (Y): CB 38.105 38.105 37.926 0.179 RESID 21 (Y): H 8.524 8.524 7.618 0.906 RESID 22 (D): HA 4.233 4.233 4.453 -0.220 RESID 22 (D): CA 52.191 52.191 54.026 -1.835 RESID 22 (D): CB 38.045 38.045 40.241 -2.196 RESID 22 (D): H 7.968 7.968 8.273 -0.305 RESID 23 (A): HA 3.788 3.788 4.125 -0.337 RESID 23 (A): CA 53.421 53.421 54.372 -0.951 RESID 23 (A): CB 18.083 18.083 18.856 -0.773 RESID 23 (A): H 7.706 7.706 8.343 -0.637 RESID 24 (Y): HA 4.441 4.441 4.496 -0.055 RESID 24 (Y): CA 57.291 57.291 58.120 -0.829 RESID 24 (Y): CB 36.979 36.979 38.404 -1.425 RESID 24 (Y): H 7.843 7.843 8.107 -0.264 RESID 25 (G): CA 44.568 44.568 44.817 -0.249 RESID 25 (G): H 7.747 7.747 7.484 0.263 RESID 26 (C): HA 4.688 4.688 4.687 0.001 RESID 26 (C): CB 40.284 40.284 26.402 13.882 RESID 26 (C): H 8.091 8.091 8.531 -0.440 RESID 27 (G): CA 44.754 44.754 45.114 -0.359 RESID 27 (G): H 8.546 8.546 8.340 0.206 RESID 28 (A): HA 4.413 4.413 4.542 -0.129 RESID 28 (A): CA 59.128 59.128 51.752 7.376 RESID 28 (A): CB 18.606 18.606 19.987 -1.381 RESID 28 (A): H 8.016 8.016 7.975 0.041 N HA C CA CB H RESID 3 (I): ----- -0.033 ----- -0.136 -0.598 0.870 RESID 4 (D): ----- 0.128 ----- -0.672 -1.306 0.058 RESID 5 (P): ----- 0.053 ----- ----- -1.139 ----- RESID 6 (P): ----- -0.006 ----- -0.332 -0.938 ----- RESID 7 (C): ----- 0.180 ----- ----- 11.474 -0.216 RESID 8 (R): ----- 0.147 ----- -0.882 0.223 -0.080 RESID 9 (F): ----- 0.078 ----- -7.376 0.067 -0.107 RESID 10 (C): ----- -0.277 ----- -0.779 16.732 -0.247 RESID 11 (Y): ----- -0.027 ----- 0.130 -1.763 0.083 RESID 12 (H): ----- 0.273 ----- -1.165 -1.438 0.961 RESID 13 (R): ----- 0.559 ----- -1.690 0.177 0.150 RESID 14 (D): ----- 0.063 ----- -1.777 -1.007 0.768 RESID 15 (G): ----- ----- ----- -0.415 ----- 0.143 RESID 16 (S): ----- 0.270 ----- -1.883 -0.143 0.154 RESID 17 (G): ----- ----- ----- -0.223 ----- 0.280 RESID 18 (N): ----- -0.198 ----- -0.616 -3.329 -0.770 RESID 19 (C): ----- 0.102 ----- ----- 13.840 -0.078 RESID 20 (V): ----- 0.627 ----- ----- -0.652 1.168 RESID 21 (Y): ----- -0.439 ----- -0.286 0.179 0.906 RESID 22 (D): ----- -0.220 ----- -1.835 -2.196 -0.305 RESID 23 (A): ----- -0.337 ----- -0.951 -0.773 -0.637 RESID 24 (Y): ----- -0.055 ----- -0.829 -1.425 -0.264 RESID 25 (G): ----- ----- ----- -0.249 ----- 0.263 RESID 26 (C): ----- 0.001 ----- ----- 13.882 -0.440 RESID 27 (G): ----- ----- ----- -0.359 ----- 0.206 RESID 28 (A): ----- -0.129 ----- 7.376 -1.381 0.041 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.269 ppm Count: 31 Average Difference: -0.083 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.409 ppm Count: 22 Average Difference: 0.698 +/- 2.360 ppm DATA CS_STAT_INFO CB RMS: 5.998 ppm Count: 23 Average Difference: -1.668 +/- 5.890 ppm DATA CS_STAT_INFO HN RMS: 0.503 ppm Count: 25 Average Difference: -0.130 +/- 0.496 ppm