For BMRB entry 25901: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 115.884 6.927 RESID 38 (T): H 7.459 7.459 8.109 -0.650 RESID 39 (P): CA 62.828 62.828 63.417 -0.589 RESID 39 (P): CB 32.250 32.250 30.258 1.992 RESID 40 (L): N 121.350 121.350 121.954 -0.604 RESID 40 (L): C 178.067 178.067 174.263 3.804 RESID 40 (L): CA 57.150 57.150 55.216 1.934 RESID 40 (L): CB 41.018 41.018 44.407 -3.389 RESID 40 (L): H 9.073 9.073 7.777 1.296 RESID 41 (S): N 116.449 116.449 120.269 -3.820 RESID 41 (S): CA 61.147 61.147 57.412 3.735 RESID 41 (S): H 8.476 8.476 7.900 0.576 RESID 42 (K): N 118.883 118.883 126.914 -8.031 RESID 42 (K): C 179.348 179.348 175.625 3.723 RESID 42 (K): CA 59.930 59.930 55.976 3.954 RESID 42 (K): CB 32.842 32.842 33.241 -0.399 RESID 42 (K): H 7.720 7.720 8.520 -0.800 RESID 48 (C): N 116.931 116.931 121.225 -4.294 RESID 48 (C): C 177.207 177.207 173.942 3.265 RESID 48 (C): CA 65.669 65.669 59.189 6.480 RESID 48 (C): H 8.438 8.438 8.257 0.181 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.589 1.992 ----- RESID 40 (L): -0.604 ----- 3.804 1.934 -3.389 1.296 RESID 41 (S): -3.820 ----- ----- 3.735 ----- 0.576 RESID 42 (K): -8.031 ----- 3.723 3.954 -0.399 -0.800 RESID 48 (C): -4.294 ----- 3.265 6.480 ----- 0.181 DATA CS_STAT_INFO N RMS: 5.401 ppm Count: 5 Average Difference: 1.964 +/- 5.625 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.605 ppm Count: 3 Average Difference: -3.597 +/- 0.291 ppm DATA CS_STAT_INFO CA RMS: 3.890 ppm Count: 5 Average Difference: -3.103 +/- 2.623 ppm DATA CS_STAT_INFO CB RMS: 2.281 ppm Count: 3 Average Difference: 0.599 +/- 2.696 ppm DATA CS_STAT_INFO HN RMS: 0.788 ppm Count: 5 Average Difference: -0.121 +/- 0.871 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 113.839 8.972 RESID 38 (T): H 7.459 7.459 7.906 -0.447 RESID 39 (P): CA 62.828 62.828 63.861 -1.033 RESID 39 (P): CB 32.250 32.250 30.430 1.820 RESID 40 (L): N 121.350 121.350 120.217 1.133 RESID 40 (L): C 178.067 178.067 175.210 2.857 RESID 40 (L): CA 57.150 57.150 55.190 1.960 RESID 40 (L): CB 41.018 41.018 45.531 -4.513 RESID 40 (L): H 9.073 9.073 7.753 1.320 RESID 41 (S): N 116.449 116.449 120.733 -4.284 RESID 41 (S): CA 61.147 61.147 57.943 3.204 RESID 41 (S): H 8.476 8.476 8.290 0.186 RESID 42 (K): N 118.883 118.883 126.511 -7.628 RESID 42 (K): C 179.348 179.348 176.215 3.133 RESID 42 (K): CA 59.930 59.930 56.978 2.952 RESID 42 (K): CB 32.842 32.842 32.703 0.139 RESID 42 (K): H 7.720 7.720 8.365 -0.645 RESID 48 (C): N 116.931 116.931 119.175 -2.244 RESID 48 (C): C 177.207 177.207 173.455 3.752 RESID 48 (C): CA 65.669 65.669 59.693 5.976 RESID 48 (C): H 8.438 8.438 8.268 0.170 N HA C CA CB H RESID 39 (P): ----- ----- ----- -1.033 1.820 ----- RESID 40 (L): 1.133 ----- 2.857 1.960 -4.513 1.320 RESID 41 (S): -4.284 ----- ----- 3.204 ----- 0.186 RESID 42 (K): -7.628 ----- 3.133 2.952 0.139 -0.645 RESID 48 (C): -2.244 ----- 3.752 5.976 ----- 0.170 DATA CS_STAT_INFO N RMS: 5.716 ppm Count: 5 Average Difference: 0.810 +/- 6.326 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.269 ppm Count: 3 Average Difference: -3.247 +/- 0.458 ppm DATA CS_STAT_INFO CA RMS: 3.453 ppm Count: 5 Average Difference: -2.612 +/- 2.525 ppm DATA CS_STAT_INFO CB RMS: 2.811 ppm Count: 3 Average Difference: 0.852 +/- 3.281 ppm DATA CS_STAT_INFO HN RMS: 0.696 ppm Count: 5 Average Difference: -0.117 +/- 0.767 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 115.191 7.620 RESID 38 (T): H 7.459 7.459 8.217 -0.758 RESID 39 (P): CA 62.828 62.828 63.308 -0.480 RESID 39 (P): CB 32.250 32.250 30.707 1.543 RESID 40 (L): N 121.350 121.350 120.066 1.284 RESID 40 (L): C 178.067 178.067 174.797 3.270 RESID 40 (L): CA 57.150 57.150 54.849 2.301 RESID 40 (L): CB 41.018 41.018 45.101 -4.083 RESID 40 (L): H 9.073 9.073 7.684 1.389 RESID 41 (S): N 116.449 116.449 119.421 -2.972 RESID 41 (S): CA 61.147 61.147 57.552 3.595 RESID 41 (S): H 8.476 8.476 8.045 0.431 RESID 42 (K): N 118.883 118.883 127.660 -8.777 RESID 42 (K): C 179.348 179.348 175.698 3.650 RESID 42 (K): CA 59.930 59.930 55.875 4.055 RESID 42 (K): CB 32.842 32.842 33.118 -0.276 RESID 42 (K): H 7.720 7.720 8.437 -0.717 RESID 48 (C): N 116.931 116.931 119.559 -2.628 RESID 48 (C): C 177.207 177.207 173.406 3.801 RESID 48 (C): CA 65.669 65.669 59.634 6.035 RESID 48 (C): H 8.438 8.438 8.302 0.136 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.480 1.543 ----- RESID 40 (L): 1.284 ----- 3.270 2.301 -4.083 1.389 RESID 41 (S): -2.972 ----- ----- 3.595 ----- 0.431 RESID 42 (K): -8.777 ----- 3.650 4.055 -0.276 -0.717 RESID 48 (C): -2.628 ----- 3.801 6.035 ----- 0.136 DATA CS_STAT_INFO N RMS: 5.522 ppm Count: 5 Average Difference: 1.095 +/- 6.052 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.581 ppm Count: 3 Average Difference: -3.574 +/- 0.274 ppm DATA CS_STAT_INFO CA RMS: 3.777 ppm Count: 5 Average Difference: -3.101 +/- 2.410 ppm DATA CS_STAT_INFO CB RMS: 2.525 ppm Count: 3 Average Difference: 0.939 +/- 2.871 ppm DATA CS_STAT_INFO HN RMS: 0.803 ppm Count: 5 Average Difference: -0.096 +/- 0.891 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 115.631 7.180 RESID 38 (T): H 7.459 7.459 8.335 -0.876 RESID 39 (P): CA 62.828 62.828 63.592 -0.764 RESID 39 (P): CB 32.250 32.250 30.263 1.987 RESID 40 (L): N 121.350 121.350 120.615 0.735 RESID 40 (L): C 178.067 178.067 174.946 3.121 RESID 40 (L): CA 57.150 57.150 54.502 2.648 RESID 40 (L): CB 41.018 41.018 44.674 -3.656 RESID 40 (L): H 9.073 9.073 8.047 1.026 RESID 41 (S): N 116.449 116.449 122.140 -5.691 RESID 41 (S): CA 61.147 61.147 57.573 3.574 RESID 41 (S): H 8.476 8.476 8.057 0.419 RESID 42 (K): N 118.883 118.883 128.331 -9.448 RESID 42 (K): C 179.348 179.348 176.492 2.856 RESID 42 (K): CA 59.930 59.930 55.680 4.250 RESID 42 (K): CB 32.842 32.842 31.543 1.299 RESID 42 (K): H 7.720 7.720 8.560 -0.840 RESID 48 (C): N 116.931 116.931 119.146 -2.215 RESID 48 (C): C 177.207 177.207 173.163 4.044 RESID 48 (C): CA 65.669 65.669 58.632 7.037 RESID 48 (C): H 8.438 8.438 8.630 -0.192 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.764 1.987 ----- RESID 40 (L): 0.735 ----- 3.121 2.648 -3.656 1.026 RESID 41 (S): -5.691 ----- ----- 3.574 ----- 0.419 RESID 42 (K): -9.448 ----- 2.856 4.250 1.299 -0.840 RESID 48 (C): -2.215 ----- 4.044 7.037 ----- -0.192 DATA CS_STAT_INFO N RMS: 5.977 ppm Count: 5 Average Difference: 1.888 +/- 6.341 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.379 ppm Count: 3 Average Difference: -3.340 +/- 0.624 ppm DATA CS_STAT_INFO CA RMS: 4.194 ppm Count: 5 Average Difference: -3.349 +/- 2.823 ppm DATA CS_STAT_INFO CB RMS: 2.516 ppm Count: 3 Average Difference: 0.123 +/- 3.078 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 5 Average Difference: 0.093 +/- 0.821 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 117.374 5.437 RESID 38 (T): H 7.459 7.459 8.605 -1.146 RESID 39 (P): CA 62.828 62.828 63.164 -0.336 RESID 39 (P): CB 32.250 32.250 30.470 1.780 RESID 40 (L): N 121.350 121.350 120.934 0.416 RESID 40 (L): C 178.067 178.067 174.952 3.115 RESID 40 (L): CA 57.150 57.150 55.033 2.116 RESID 40 (L): CB 41.018 41.018 44.726 -3.708 RESID 40 (L): H 9.073 9.073 8.141 0.932 RESID 41 (S): N 116.449 116.449 121.266 -4.817 RESID 41 (S): CA 61.147 61.147 57.240 3.907 RESID 41 (S): H 8.476 8.476 8.094 0.382 RESID 42 (K): N 118.883 118.883 126.648 -7.765 RESID 42 (K): C 179.348 179.348 175.498 3.850 RESID 42 (K): CA 59.930 59.930 56.164 3.766 RESID 42 (K): CB 32.842 32.842 32.954 -0.112 RESID 42 (K): H 7.720 7.720 8.509 -0.789 RESID 48 (C): N 116.931 116.931 120.644 -3.713 RESID 48 (C): C 177.207 177.207 173.944 3.263 RESID 48 (C): CA 65.669 65.669 58.964 6.705 RESID 48 (C): H 8.438 8.438 8.319 0.119 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.336 1.780 ----- RESID 40 (L): 0.416 ----- 3.115 2.116 -3.708 0.932 RESID 41 (S): -4.817 ----- ----- 3.907 ----- 0.382 RESID 42 (K): -7.765 ----- 3.850 3.766 -0.112 -0.789 RESID 48 (C): -3.713 ----- 3.263 6.705 ----- 0.119 DATA CS_STAT_INFO N RMS: 5.040 ppm Count: 5 Average Difference: 2.088 +/- 5.129 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.424 ppm Count: 3 Average Difference: -3.409 +/- 0.389 ppm DATA CS_STAT_INFO CA RMS: 3.975 ppm Count: 5 Average Difference: -3.232 +/- 2.587 ppm DATA CS_STAT_INFO CB RMS: 2.376 ppm Count: 3 Average Difference: 0.680 +/- 2.788 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 5 Average Difference: 0.101 +/- 0.853 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 117.175 5.636 RESID 38 (T): H 7.459 7.459 8.509 -1.050 RESID 39 (P): CA 62.828 62.828 63.536 -0.708 RESID 39 (P): CB 32.250 32.250 30.352 1.898 RESID 40 (L): N 121.350 121.350 120.519 0.831 RESID 40 (L): C 178.067 178.067 174.778 3.289 RESID 40 (L): CA 57.150 57.150 55.384 1.766 RESID 40 (L): CB 41.018 41.018 44.653 -3.635 RESID 40 (L): H 9.073 9.073 7.946 1.127 RESID 41 (S): N 116.449 116.449 120.968 -4.519 RESID 41 (S): CA 61.147 61.147 57.260 3.887 RESID 41 (S): H 8.476 8.476 7.959 0.517 RESID 42 (K): N 118.883 118.883 126.456 -7.573 RESID 42 (K): C 179.348 179.348 175.387 3.961 RESID 42 (K): CA 59.930 59.930 56.325 3.605 RESID 42 (K): CB 32.842 32.842 32.914 -0.072 RESID 42 (K): H 7.720 7.720 8.474 -0.754 RESID 48 (C): N 116.931 116.931 120.379 -3.448 RESID 48 (C): C 177.207 177.207 174.232 2.975 RESID 48 (C): CA 65.669 65.669 59.015 6.654 RESID 48 (C): H 8.438 8.438 8.814 -0.376 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.708 1.898 ----- RESID 40 (L): 0.831 ----- 3.289 1.766 -3.635 1.127 RESID 41 (S): -4.519 ----- ----- 3.887 ----- 0.517 RESID 42 (K): -7.573 ----- 3.961 3.605 -0.072 -0.754 RESID 48 (C): -3.448 ----- 2.975 6.654 ----- -0.376 DATA CS_STAT_INFO N RMS: 4.942 ppm Count: 5 Average Difference: 1.815 +/- 5.139 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.433 ppm Count: 3 Average Difference: -3.408 +/- 0.504 ppm DATA CS_STAT_INFO CA RMS: 3.899 ppm Count: 5 Average Difference: -3.041 +/- 2.728 ppm DATA CS_STAT_INFO CB RMS: 2.368 ppm Count: 3 Average Difference: 0.603 +/- 2.804 ppm DATA CS_STAT_INFO HN RMS: 0.819 ppm Count: 5 Average Difference: 0.107 +/- 0.907 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 117.461 5.350 RESID 38 (T): H 7.459 7.459 8.585 -1.126 RESID 39 (P): CA 62.828 62.828 63.142 -0.314 RESID 39 (P): CB 32.250 32.250 30.357 1.893 RESID 40 (L): N 121.350 121.350 121.192 0.158 RESID 40 (L): C 178.067 178.067 174.758 3.309 RESID 40 (L): CA 57.150 57.150 55.391 1.759 RESID 40 (L): CB 41.018 41.018 45.215 -4.197 RESID 40 (L): H 9.073 9.073 7.748 1.325 RESID 41 (S): N 116.449 116.449 119.105 -2.656 RESID 41 (S): CA 61.147 61.147 57.730 3.417 RESID 41 (S): H 8.476 8.476 8.112 0.364 RESID 42 (K): N 118.883 118.883 126.145 -7.262 RESID 42 (K): C 179.348 179.348 175.668 3.680 RESID 42 (K): CA 59.930 59.930 56.330 3.600 RESID 42 (K): CB 32.842 32.842 32.770 0.072 RESID 42 (K): H 7.720 7.720 8.375 -0.655 RESID 48 (C): N 116.931 116.931 121.160 -4.229 RESID 48 (C): C 177.207 177.207 174.266 2.941 RESID 48 (C): CA 65.669 65.669 59.009 6.660 RESID 48 (C): H 8.438 8.438 8.843 -0.405 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.314 1.893 ----- RESID 40 (L): 0.158 ----- 3.309 1.759 -4.197 1.325 RESID 41 (S): -2.656 ----- ----- 3.417 ----- 0.364 RESID 42 (K): -7.262 ----- 3.680 3.600 0.072 -0.655 RESID 48 (C): -4.229 ----- 2.941 6.660 ----- -0.405 DATA CS_STAT_INFO N RMS: 4.611 ppm Count: 5 Average Difference: 1.728 +/- 4.780 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.324 ppm Count: 3 Average Difference: -3.310 +/- 0.370 ppm DATA CS_STAT_INFO CA RMS: 3.800 ppm Count: 5 Average Difference: -3.024 +/- 2.571 ppm DATA CS_STAT_INFO CB RMS: 2.659 ppm Count: 3 Average Difference: 0.744 +/- 3.126 ppm DATA CS_STAT_INFO HN RMS: 0.866 ppm Count: 5 Average Difference: 0.100 +/- 0.962 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.402 8.409 RESID 38 (T): H 7.459 7.459 8.045 -0.586 RESID 39 (P): CA 62.828 62.828 63.528 -0.700 RESID 39 (P): CB 32.250 32.250 31.593 0.657 RESID 40 (L): N 121.350 121.350 120.710 0.640 RESID 40 (L): C 178.067 178.067 175.046 3.021 RESID 40 (L): CA 57.150 57.150 55.011 2.139 RESID 40 (L): CB 41.018 41.018 44.198 -3.180 RESID 40 (L): H 9.073 9.073 7.853 1.220 RESID 41 (S): N 116.449 116.449 121.779 -5.330 RESID 41 (S): CA 61.147 61.147 57.229 3.918 RESID 41 (S): H 8.476 8.476 7.999 0.477 RESID 42 (K): N 118.883 118.883 125.330 -6.447 RESID 42 (K): C 179.348 179.348 175.407 3.941 RESID 42 (K): CA 59.930 59.930 56.567 3.363 RESID 42 (K): CB 32.842 32.842 33.641 -0.799 RESID 42 (K): H 7.720 7.720 8.420 -0.700 RESID 48 (C): N 116.931 116.931 121.324 -4.393 RESID 48 (C): C 177.207 177.207 173.776 3.431 RESID 48 (C): CA 65.669 65.669 58.674 6.995 RESID 48 (C): H 8.438 8.438 8.706 -0.268 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.700 0.657 ----- RESID 40 (L): 0.640 ----- 3.021 2.139 -3.180 1.220 RESID 41 (S): -5.330 ----- ----- 3.918 ----- 0.477 RESID 42 (K): -6.447 ----- 3.941 3.363 -0.799 -0.700 RESID 48 (C): -4.393 ----- 3.431 6.995 ----- -0.268 DATA CS_STAT_INFO N RMS: 5.664 ppm Count: 5 Average Difference: 1.424 +/- 6.129 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.485 ppm Count: 3 Average Difference: -3.464 +/- 0.461 ppm DATA CS_STAT_INFO CA RMS: 4.016 ppm Count: 5 Average Difference: -3.143 +/- 2.796 ppm DATA CS_STAT_INFO CB RMS: 1.931 ppm Count: 3 Average Difference: 1.108 +/- 1.937 ppm DATA CS_STAT_INFO HN RMS: 0.724 ppm Count: 5 Average Difference: -0.029 +/- 0.809 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 115.313 7.498 RESID 38 (T): H 7.459 7.459 8.243 -0.784 RESID 39 (P): CA 62.828 62.828 63.669 -0.841 RESID 39 (P): CB 32.250 32.250 30.765 1.484 RESID 40 (L): N 121.350 121.350 120.506 0.844 RESID 40 (L): C 178.067 178.067 174.558 3.509 RESID 40 (L): CA 57.150 57.150 55.188 1.962 RESID 40 (L): CB 41.018 41.018 44.986 -3.968 RESID 40 (L): H 9.073 9.073 7.642 1.431 RESID 41 (S): N 116.449 116.449 120.017 -3.568 RESID 41 (S): CA 61.147 61.147 57.884 3.263 RESID 41 (S): H 8.476 8.476 7.990 0.486 RESID 42 (K): N 118.883 118.883 127.263 -8.380 RESID 42 (K): C 179.348 179.348 175.583 3.765 RESID 42 (K): CA 59.930 59.930 55.954 3.976 RESID 42 (K): CB 32.842 32.842 33.683 -0.841 RESID 42 (K): H 7.720 7.720 8.479 -0.759 RESID 48 (C): N 116.931 116.931 120.239 -3.308 RESID 48 (C): C 177.207 177.207 174.300 2.907 RESID 48 (C): CA 65.669 65.669 59.016 6.653 RESID 48 (C): H 8.438 8.438 8.738 -0.300 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.841 1.484 ----- RESID 40 (L): 0.844 ----- 3.509 1.962 -3.968 1.431 RESID 41 (S): -3.568 ----- ----- 3.263 ----- 0.486 RESID 42 (K): -8.380 ----- 3.765 3.976 -0.841 -0.759 RESID 48 (C): -3.308 ----- 2.907 6.653 ----- -0.300 DATA CS_STAT_INFO N RMS: 5.492 ppm Count: 5 Average Difference: 1.383 +/- 5.943 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.413 ppm Count: 3 Average Difference: -3.394 +/- 0.440 ppm DATA CS_STAT_INFO CA RMS: 3.880 ppm Count: 5 Average Difference: -3.003 +/- 2.747 ppm DATA CS_STAT_INFO CB RMS: 2.494 ppm Count: 3 Average Difference: 1.108 +/- 2.736 ppm DATA CS_STAT_INFO HN RMS: 0.844 ppm Count: 5 Average Difference: -0.015 +/- 0.944 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.973 7.838 RESID 38 (T): H 7.459 7.459 8.189 -0.730 RESID 39 (P): CA 62.828 62.828 63.316 -0.488 RESID 39 (P): CB 32.250 32.250 30.398 1.852 RESID 40 (L): N 121.350 121.350 121.355 -0.005 RESID 40 (L): C 178.067 178.067 174.514 3.553 RESID 40 (L): CA 57.150 57.150 55.093 2.057 RESID 40 (L): CB 41.018 41.018 44.171 -3.153 RESID 40 (L): H 9.073 9.073 7.444 1.629 RESID 41 (S): N 116.449 116.449 121.040 -4.591 RESID 41 (S): CA 61.147 61.147 57.378 3.769 RESID 41 (S): H 8.476 8.476 8.045 0.431 RESID 42 (K): N 118.883 118.883 127.981 -9.098 RESID 42 (K): C 179.348 179.348 175.534 3.814 RESID 42 (K): CA 59.930 59.930 56.207 3.723 RESID 42 (K): CB 32.842 32.842 33.078 -0.236 RESID 42 (K): H 7.720 7.720 8.544 -0.824 RESID 48 (C): N 116.931 116.931 120.887 -3.956 RESID 48 (C): C 177.207 177.207 173.292 3.915 RESID 48 (C): CA 65.669 65.669 58.467 7.202 RESID 48 (C): H 8.438 8.438 8.706 -0.268 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.488 1.852 ----- RESID 40 (L): -0.005 ----- 3.553 2.057 -3.153 1.629 RESID 41 (S): -4.591 ----- ----- 3.769 ----- 0.431 RESID 42 (K): -9.098 ----- 3.814 3.723 -0.236 -0.824 RESID 48 (C): -3.956 ----- 3.915 7.202 ----- -0.268 DATA CS_STAT_INFO N RMS: 6.016 ppm Count: 5 Average Difference: 1.962 +/- 6.358 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.764 ppm Count: 3 Average Difference: -3.761 +/- 0.187 ppm DATA CS_STAT_INFO CA RMS: 4.108 ppm Count: 5 Average Difference: -3.252 +/- 2.807 ppm DATA CS_STAT_INFO CB RMS: 2.116 ppm Count: 3 Average Difference: 0.512 +/- 2.514 ppm DATA CS_STAT_INFO HN RMS: 0.908 ppm Count: 5 Average Difference: -0.048 +/- 1.014 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 113.915 8.896 RESID 38 (T): H 7.459 7.459 7.965 -0.506 RESID 39 (P): CA 62.828 62.828 63.885 -1.057 RESID 39 (P): CB 32.250 32.250 31.722 0.528 RESID 40 (L): N 121.350 121.350 120.473 0.877 RESID 40 (L): C 178.067 178.067 174.801 3.266 RESID 40 (L): CA 57.150 57.150 54.557 2.593 RESID 40 (L): CB 41.018 41.018 43.730 -2.712 RESID 40 (L): H 9.073 9.073 7.553 1.520 RESID 41 (S): N 116.449 116.449 121.617 -5.168 RESID 41 (S): CA 61.147 61.147 57.222 3.925 RESID 41 (S): H 8.476 8.476 8.365 0.111 RESID 42 (K): N 118.883 118.883 127.642 -8.759 RESID 42 (K): C 179.348 179.348 175.707 3.641 RESID 42 (K): CA 59.930 59.930 56.475 3.455 RESID 42 (K): CB 32.842 32.842 32.368 0.474 RESID 42 (K): H 7.720 7.720 8.485 -0.765 RESID 48 (C): N 116.931 116.931 121.943 -5.012 RESID 48 (C): C 177.207 177.207 173.139 4.068 RESID 48 (C): CA 65.669 65.669 59.566 6.103 RESID 48 (C): H 8.438 8.438 8.596 -0.158 N HA C CA CB H RESID 39 (P): ----- ----- ----- -1.057 0.528 ----- RESID 40 (L): 0.877 ----- 3.266 2.593 -2.712 1.520 RESID 41 (S): -5.168 ----- ----- 3.925 ----- 0.111 RESID 42 (K): -8.759 ----- 3.641 3.455 0.474 -0.765 RESID 48 (C): -5.012 ----- 4.068 6.103 ----- -0.158 DATA CS_STAT_INFO N RMS: 6.457 ppm Count: 5 Average Difference: 1.833 +/- 6.922 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.673 ppm Count: 3 Average Difference: -3.658 +/- 0.401 ppm DATA CS_STAT_INFO CA RMS: 3.806 ppm Count: 5 Average Difference: -3.004 +/- 2.613 ppm DATA CS_STAT_INFO CB RMS: 1.618 ppm Count: 3 Average Difference: 0.570 +/- 1.855 ppm DATA CS_STAT_INFO HN RMS: 0.799 ppm Count: 5 Average Difference: -0.041 +/- 0.892 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.348 8.463 RESID 38 (T): H 7.459 7.459 8.257 -0.798 RESID 39 (P): CA 62.828 62.828 63.788 -0.960 RESID 39 (P): CB 32.250 32.250 32.163 0.087 RESID 40 (L): N 121.350 121.350 121.649 -0.299 RESID 40 (L): C 178.067 178.067 175.474 2.593 RESID 40 (L): CA 57.150 57.150 54.567 2.583 RESID 40 (L): CB 41.018 41.018 45.184 -4.166 RESID 40 (L): H 9.073 9.073 7.942 1.131 RESID 41 (S): N 116.449 116.449 123.348 -6.899 RESID 41 (S): CA 61.147 61.147 57.781 3.366 RESID 41 (S): H 8.476 8.476 8.029 0.447 RESID 42 (K): N 118.883 118.883 127.016 -8.133 RESID 42 (K): C 179.348 179.348 176.150 3.198 RESID 42 (K): CA 59.930 59.930 56.499 3.431 RESID 42 (K): CB 32.842 32.842 31.963 0.879 RESID 42 (K): H 7.720 7.720 8.377 -0.657 RESID 48 (C): N 116.931 116.931 120.091 -3.160 RESID 48 (C): C 177.207 177.207 174.411 2.796 RESID 48 (C): CA 65.669 65.669 59.322 6.347 RESID 48 (C): H 8.438 8.438 8.867 -0.429 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.960 0.087 ----- RESID 40 (L): -0.299 ----- 2.593 2.583 -4.166 1.131 RESID 41 (S): -6.899 ----- ----- 3.366 ----- 0.447 RESID 42 (K): -8.133 ----- 3.198 3.431 0.879 -0.657 RESID 48 (C): -3.160 ----- 2.796 6.347 ----- -0.429 DATA CS_STAT_INFO N RMS: 6.252 ppm Count: 5 Average Difference: 2.006 +/- 6.621 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 2.873 ppm Count: 3 Average Difference: -2.862 +/- 0.308 ppm DATA CS_STAT_INFO CA RMS: 3.768 ppm Count: 5 Average Difference: -2.953 +/- 2.616 ppm DATA CS_STAT_INFO CB RMS: 2.458 ppm Count: 3 Average Difference: 1.067 +/- 2.713 ppm DATA CS_STAT_INFO HN RMS: 0.739 ppm Count: 5 Average Difference: 0.061 +/- 0.823 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.650 8.161 RESID 38 (T): H 7.459 7.459 8.059 -0.600 RESID 39 (P): CA 62.828 62.828 63.543 -0.715 RESID 39 (P): CB 32.250 32.250 30.493 1.757 RESID 40 (L): N 121.350 121.350 120.606 0.744 RESID 40 (L): C 178.067 178.067 174.820 3.247 RESID 40 (L): CA 57.150 57.150 55.137 2.013 RESID 40 (L): CB 41.018 41.018 44.964 -3.946 RESID 40 (L): H 9.073 9.073 7.724 1.349 RESID 41 (S): N 116.449 116.449 119.328 -2.879 RESID 41 (S): CA 61.147 61.147 57.616 3.531 RESID 41 (S): H 8.476 8.476 7.967 0.509 RESID 42 (K): N 118.883 118.883 126.530 -7.647 RESID 42 (K): C 179.348 179.348 176.005 3.343 RESID 42 (K): CA 59.930 59.930 55.782 4.148 RESID 42 (K): CB 32.842 32.842 34.611 -1.769 RESID 42 (K): H 7.720 7.720 8.624 -0.904 RESID 48 (C): N 116.931 116.931 121.012 -4.081 RESID 48 (C): C 177.207 177.207 174.689 2.518 RESID 48 (C): CA 65.669 65.669 58.619 7.050 RESID 48 (C): H 8.438 8.438 8.487 -0.049 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.715 1.757 ----- RESID 40 (L): 0.744 ----- 3.247 2.013 -3.946 1.349 RESID 41 (S): -2.879 ----- ----- 3.531 ----- 0.509 RESID 42 (K): -7.647 ----- 3.343 4.148 -1.769 -0.904 RESID 48 (C): -4.081 ----- 2.518 7.050 ----- -0.049 DATA CS_STAT_INFO N RMS: 5.488 ppm Count: 5 Average Difference: 1.140 +/- 6.002 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.058 ppm Count: 3 Average Difference: -3.036 +/- 0.451 ppm DATA CS_STAT_INFO CA RMS: 4.097 ppm Count: 5 Average Difference: -3.205 +/- 2.853 ppm DATA CS_STAT_INFO CB RMS: 2.695 ppm Count: 3 Average Difference: 1.320 +/- 2.878 ppm DATA CS_STAT_INFO HN RMS: 0.807 ppm Count: 5 Average Difference: -0.061 +/- 0.900 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.407 8.404 RESID 38 (T): H 7.459 7.459 7.980 -0.521 RESID 39 (P): CA 62.828 62.828 63.282 -0.454 RESID 39 (P): CB 32.250 32.250 30.470 1.780 RESID 40 (L): N 121.350 121.350 121.144 0.206 RESID 40 (L): C 178.067 178.067 174.869 3.198 RESID 40 (L): CA 57.150 57.150 55.352 1.798 RESID 40 (L): CB 41.018 41.018 44.707 -3.689 RESID 40 (L): H 9.073 9.073 7.766 1.307 RESID 41 (S): N 116.449 116.449 120.646 -4.197 RESID 41 (S): CA 61.147 61.147 57.018 4.129 RESID 41 (S): H 8.476 8.476 8.057 0.419 RESID 42 (K): N 118.883 118.883 125.950 -7.067 RESID 42 (K): C 179.348 179.348 175.428 3.920 RESID 42 (K): CA 59.930 59.930 55.683 4.247 RESID 42 (K): CB 32.842 32.842 33.614 -0.772 RESID 42 (K): H 7.720 7.720 8.444 -0.724 RESID 48 (C): N 116.931 116.931 123.007 -6.076 RESID 48 (C): C 177.207 177.207 174.865 2.342 RESID 48 (C): CA 65.669 65.669 59.172 6.497 RESID 48 (C): H 8.438 8.438 8.522 -0.084 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.454 1.780 ----- RESID 40 (L): 0.206 ----- 3.198 1.798 -3.689 1.307 RESID 41 (S): -4.197 ----- ----- 4.129 ----- 0.419 RESID 42 (K): -7.067 ----- 3.920 4.247 -0.772 -0.724 RESID 48 (C): -6.076 ----- 2.342 6.497 ----- -0.084 DATA CS_STAT_INFO N RMS: 5.919 ppm Count: 5 Average Difference: 1.746 +/- 6.323 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.219 ppm Count: 3 Average Difference: -3.153 +/- 0.790 ppm DATA CS_STAT_INFO CA RMS: 4.018 ppm Count: 5 Average Difference: -3.243 +/- 2.652 ppm DATA CS_STAT_INFO CB RMS: 2.407 ppm Count: 3 Average Difference: 0.894 +/- 2.737 ppm DATA CS_STAT_INFO HN RMS: 0.733 ppm Count: 5 Average Difference: -0.080 +/- 0.815 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 113.782 9.029 RESID 38 (T): H 7.459 7.459 7.882 -0.423 RESID 39 (P): CA 62.828 62.828 63.393 -0.565 RESID 39 (P): CB 32.250 32.250 31.930 0.320 RESID 40 (L): N 121.350 121.350 120.416 0.934 RESID 40 (L): C 178.067 178.067 174.752 3.315 RESID 40 (L): CA 57.150 57.150 54.639 2.511 RESID 40 (L): CB 41.018 41.018 45.430 -4.412 RESID 40 (L): H 9.073 9.073 7.769 1.304 RESID 41 (S): N 116.449 116.449 118.815 -2.366 RESID 41 (S): CA 61.147 61.147 57.639 3.508 RESID 41 (S): H 8.476 8.476 7.836 0.640 RESID 42 (K): N 118.883 118.883 127.536 -8.653 RESID 42 (K): C 179.348 179.348 175.577 3.771 RESID 42 (K): CA 59.930 59.930 55.942 3.988 RESID 42 (K): CB 32.842 32.842 33.300 -0.458 RESID 42 (K): H 7.720 7.720 8.529 -0.809 RESID 48 (C): N 116.931 116.931 121.734 -4.803 RESID 48 (C): C 177.207 177.207 173.863 3.344 RESID 48 (C): CA 65.669 65.669 58.606 7.063 RESID 48 (C): H 8.438 8.438 8.678 -0.240 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.565 0.320 ----- RESID 40 (L): 0.934 ----- 3.315 2.511 -4.412 1.304 RESID 41 (S): -2.366 ----- ----- 3.508 ----- 0.640 RESID 42 (K): -8.653 ----- 3.771 3.988 -0.458 -0.809 RESID 48 (C): -4.803 ----- 3.344 7.063 ----- -0.240 DATA CS_STAT_INFO N RMS: 6.098 ppm Count: 5 Average Difference: 1.172 +/- 6.691 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.483 ppm Count: 3 Average Difference: -3.477 +/- 0.255 ppm DATA CS_STAT_INFO CA RMS: 4.117 ppm Count: 5 Average Difference: -3.301 +/- 2.749 ppm DATA CS_STAT_INFO CB RMS: 2.568 ppm Count: 3 Average Difference: 1.517 +/- 2.537 ppm DATA CS_STAT_INFO HN RMS: 0.775 ppm Count: 5 Average Difference: -0.094 +/- 0.860 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.531 8.280 RESID 38 (T): H 7.459 7.459 8.370 -0.911 RESID 39 (P): CA 62.828 62.828 63.757 -0.929 RESID 39 (P): CB 32.250 32.250 31.502 0.748 RESID 40 (L): N 121.350 121.350 120.389 0.961 RESID 40 (L): C 178.067 178.067 175.198 2.869 RESID 40 (L): CA 57.150 57.150 54.797 2.353 RESID 40 (L): CB 41.018 41.018 45.283 -4.265 RESID 40 (L): H 9.073 9.073 7.731 1.342 RESID 41 (S): N 116.449 116.449 118.598 -2.149 RESID 41 (S): CA 61.147 61.147 57.444 3.703 RESID 41 (S): H 8.476 8.476 7.914 0.562 RESID 42 (K): N 118.883 118.883 125.360 -6.477 RESID 42 (K): C 179.348 179.348 175.717 3.631 RESID 42 (K): CA 59.930 59.930 56.369 3.561 RESID 42 (K): CB 32.842 32.842 33.148 -0.306 RESID 42 (K): H 7.720 7.720 8.410 -0.690 RESID 48 (C): N 116.931 116.931 121.496 -4.565 RESID 48 (C): C 177.207 177.207 174.721 2.486 RESID 48 (C): CA 65.669 65.669 59.081 6.588 RESID 48 (C): H 8.438 8.438 8.887 -0.449 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.929 0.748 ----- RESID 40 (L): 0.961 ----- 2.869 2.353 -4.265 1.342 RESID 41 (S): -2.149 ----- ----- 3.703 ----- 0.562 RESID 42 (K): -6.477 ----- 3.631 3.561 -0.306 -0.690 RESID 48 (C): -4.565 ----- 2.486 6.588 ----- -0.449 DATA CS_STAT_INFO N RMS: 5.232 ppm Count: 5 Average Difference: 0.790 +/- 5.783 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.033 ppm Count: 3 Average Difference: -2.995 +/- 0.583 ppm DATA CS_STAT_INFO CA RMS: 3.904 ppm Count: 5 Average Difference: -3.055 +/- 2.717 ppm DATA CS_STAT_INFO CB RMS: 2.506 ppm Count: 3 Average Difference: 1.274 +/- 2.643 ppm DATA CS_STAT_INFO HN RMS: 0.851 ppm Count: 5 Average Difference: 0.029 +/- 0.951 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.341 8.470 RESID 38 (T): H 7.459 7.459 8.054 -0.595 RESID 39 (P): CA 62.828 62.828 63.955 -1.127 RESID 39 (P): CB 32.250 32.250 30.598 1.652 RESID 40 (L): N 121.350 121.350 120.707 0.643 RESID 40 (L): C 178.067 178.067 174.817 3.250 RESID 40 (L): CA 57.150 57.150 55.183 1.967 RESID 40 (L): CB 41.018 41.018 44.624 -3.606 RESID 40 (L): H 9.073 9.073 7.712 1.361 RESID 41 (S): N 116.449 116.449 120.635 -4.186 RESID 41 (S): CA 61.147 61.147 57.966 3.181 RESID 41 (S): H 8.476 8.476 8.272 0.204 RESID 42 (K): N 118.883 118.883 126.882 -7.999 RESID 42 (K): C 179.348 179.348 175.837 3.511 RESID 42 (K): CA 59.930 59.930 56.322 3.608 RESID 42 (K): CB 32.842 32.842 33.081 -0.239 RESID 42 (K): H 7.720 7.720 8.443 -0.723 RESID 48 (C): N 116.931 116.931 120.343 -3.412 RESID 48 (C): C 177.207 177.207 173.950 3.257 RESID 48 (C): CA 65.669 65.669 59.260 6.409 RESID 48 (C): H 8.438 8.438 8.880 -0.442 N HA C CA CB H RESID 39 (P): ----- ----- ----- -1.127 1.652 ----- RESID 40 (L): 0.643 ----- 3.250 1.967 -3.606 1.361 RESID 41 (S): -4.186 ----- ----- 3.181 ----- 0.204 RESID 42 (K): -7.999 ----- 3.511 3.608 -0.239 -0.723 RESID 48 (C): -3.412 ----- 3.257 6.409 ----- -0.442 DATA CS_STAT_INFO N RMS: 5.750 ppm Count: 5 Average Difference: 1.297 +/- 6.263 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.342 ppm Count: 3 Average Difference: -3.339 +/- 0.149 ppm DATA CS_STAT_INFO CA RMS: 3.724 ppm Count: 5 Average Difference: -2.808 +/- 2.736 ppm DATA CS_STAT_INFO CB RMS: 2.294 ppm Count: 3 Average Difference: 0.731 +/- 2.663 ppm DATA CS_STAT_INFO HN RMS: 0.770 ppm Count: 5 Average Difference: 0.039 +/- 0.860 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.665 8.146 RESID 38 (T): H 7.459 7.459 8.259 -0.800 RESID 39 (P): CA 62.828 62.828 63.409 -0.581 RESID 39 (P): CB 32.250 32.250 30.820 1.430 RESID 40 (L): N 121.350 121.350 121.134 0.216 RESID 40 (L): C 178.067 178.067 174.967 3.100 RESID 40 (L): CA 57.150 57.150 54.924 2.226 RESID 40 (L): CB 41.018 41.018 44.503 -3.485 RESID 40 (L): H 9.073 9.073 7.697 1.376 RESID 41 (S): N 116.449 116.449 121.398 -4.949 RESID 41 (S): CA 61.147 61.147 57.214 3.933 RESID 41 (S): H 8.476 8.476 7.661 0.815 RESID 42 (K): N 118.883 118.883 127.625 -8.742 RESID 42 (K): C 179.348 179.348 175.576 3.772 RESID 42 (K): CA 59.930 59.930 56.150 3.780 RESID 42 (K): CB 32.842 32.842 33.163 -0.321 RESID 42 (K): H 7.720 7.720 8.543 -0.823 RESID 48 (C): N 116.931 116.931 121.457 -4.526 RESID 48 (C): C 177.207 177.207 174.470 2.737 RESID 48 (C): CA 65.669 65.669 58.718 6.951 RESID 48 (C): H 8.438 8.438 8.692 -0.254 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.581 1.430 ----- RESID 40 (L): 0.216 ----- 3.100 2.226 -3.485 1.376 RESID 41 (S): -4.949 ----- ----- 3.933 ----- 0.815 RESID 42 (K): -8.742 ----- 3.772 3.780 -0.321 -0.823 RESID 48 (C): -4.526 ----- 2.737 6.951 ----- -0.254 DATA CS_STAT_INFO N RMS: 6.129 ppm Count: 5 Average Difference: 1.971 +/- 6.488 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.232 ppm Count: 3 Average Difference: -3.203 +/- 0.525 ppm DATA CS_STAT_INFO CA RMS: 4.083 ppm Count: 5 Average Difference: -3.262 +/- 2.746 ppm DATA CS_STAT_INFO CB RMS: 2.183 ppm Count: 3 Average Difference: 0.792 +/- 2.491 ppm DATA CS_STAT_INFO HN RMS: 0.888 ppm Count: 5 Average Difference: -0.063 +/- 0.990 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.691 8.120 RESID 38 (T): H 7.459 7.459 8.220 -0.761 RESID 39 (P): CA 62.828 62.828 63.726 -0.898 RESID 39 (P): CB 32.250 32.250 30.190 2.060 RESID 40 (L): N 121.350 121.350 120.429 0.921 RESID 40 (L): C 178.067 178.067 174.906 3.161 RESID 40 (L): CA 57.150 57.150 55.266 1.884 RESID 40 (L): CB 41.018 41.018 44.740 -3.722 RESID 40 (L): H 9.073 9.073 7.793 1.280 RESID 41 (S): N 116.449 116.449 121.296 -4.847 RESID 41 (S): CA 61.147 61.147 57.675 3.472 RESID 41 (S): H 8.476 8.476 8.017 0.459 RESID 42 (K): N 118.883 118.883 127.387 -8.504 RESID 42 (K): C 179.348 179.348 175.475 3.873 RESID 42 (K): CA 59.930 59.930 56.198 3.732 RESID 42 (K): CB 32.842 32.842 32.983 -0.141 RESID 42 (K): H 7.720 7.720 8.548 -0.828 RESID 48 (C): N 116.931 116.931 121.668 -4.737 RESID 48 (C): C 177.207 177.207 174.229 2.978 RESID 48 (C): CA 65.669 65.669 59.258 6.411 RESID 48 (C): H 8.438 8.438 8.849 -0.411 N HA C CA CB H RESID 39 (P): ----- ----- ----- -0.898 2.060 ----- RESID 40 (L): 0.921 ----- 3.161 1.884 -3.722 1.280 RESID 41 (S): -4.847 ----- ----- 3.472 ----- 0.459 RESID 42 (K): -8.504 ----- 3.873 3.732 -0.141 -0.828 RESID 48 (C): -4.737 ----- 2.978 6.411 ----- -0.411 DATA CS_STAT_INFO N RMS: 6.083 ppm Count: 5 Average Difference: 1.809 +/- 6.494 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.360 ppm Count: 3 Average Difference: -3.337 +/- 0.473 ppm DATA CS_STAT_INFO CA RMS: 3.780 ppm Count: 5 Average Difference: -2.920 +/- 2.683 ppm DATA CS_STAT_INFO CB RMS: 2.458 ppm Count: 3 Average Difference: 0.601 +/- 2.918 ppm DATA CS_STAT_INFO HN RMS: 0.811 ppm Count: 5 Average Difference: 0.052 +/- 0.904 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 38 (T): N 122.811 122.811 114.252 8.559 RESID 38 (T): H 7.459 7.459 8.050 -0.591 RESID 39 (P): CA 62.828 62.828 63.946 -1.118 RESID 39 (P): CB 32.250 32.250 31.416 0.834 RESID 40 (L): N 121.350 121.350 119.054 2.296 RESID 40 (L): C 178.067 178.067 174.639 3.428 RESID 40 (L): CA 57.150 57.150 53.646 3.504 RESID 40 (L): CB 41.018 41.018 45.443 -4.425 RESID 40 (L): H 9.073 9.073 7.333 1.740 RESID 41 (S): N 116.449 116.449 118.479 -2.030 RESID 41 (S): CA 61.147 61.147 57.417 3.730 RESID 41 (S): H 8.476 8.476 7.954 0.522 RESID 42 (K): N 118.883 118.883 124.022 -5.139 RESID 42 (K): C 179.348 179.348 175.285 4.063 RESID 42 (K): CA 59.930 59.930 56.499 3.431 RESID 42 (K): CB 32.842 32.842 33.953 -1.111 RESID 42 (K): H 7.720 7.720 8.400 -0.680 RESID 48 (C): N 116.931 116.931 121.604 -4.673 RESID 48 (C): C 177.207 177.207 174.120 3.087 RESID 48 (C): CA 65.669 65.669 59.211 6.458 RESID 48 (C): H 8.438 8.438 8.899 -0.461 N HA C CA CB H RESID 39 (P): ----- ----- ----- -1.118 0.834 ----- RESID 40 (L): 2.296 ----- 3.428 3.504 -4.425 1.740 RESID 41 (S): -2.030 ----- ----- 3.730 ----- 0.522 RESID 42 (K): -5.139 ----- 4.063 3.431 -1.111 -0.680 RESID 48 (C): -4.673 ----- 3.087 6.458 ----- -0.461 DATA CS_STAT_INFO N RMS: 5.117 ppm Count: 5 Average Difference: 0.197 +/- 5.716 ppm DATA CS_STAT_INFO HA RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO C RMS: 3.549 ppm Count: 3 Average Difference: -3.526 +/- 0.495 ppm DATA CS_STAT_INFO CA RMS: 4.023 ppm Count: 5 Average Difference: -3.201 +/- 2.724 ppm DATA CS_STAT_INFO CB RMS: 2.678 ppm Count: 3 Average Difference: 1.567 +/- 2.659 ppm DATA CS_STAT_INFO HN RMS: 0.930 ppm Count: 5 Average Difference: -0.106 +/- 1.033 ppm