For BMRB entry 25187: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.542 -2.815 RESID 5 (D): HA 5.079 5.079 4.928 0.151 RESID 5 (D): CA 51.108 51.108 52.212 -1.104 RESID 5 (D): CB 41.109 41.109 41.502 -0.393 RESID 5 (D): H 8.207 8.207 7.987 0.220 RESID 6 (P): HA 4.320 4.320 4.344 -0.024 RESID 6 (P): CA 64.870 64.870 63.880 0.990 RESID 6 (P): CB 32.239 32.239 32.265 -0.026 RESID 7 (R): N 115.372 115.372 117.804 -2.432 RESID 7 (R): HA 4.226 4.226 4.344 -0.118 RESID 7 (R): CA 56.447 56.447 55.730 0.717 RESID 7 (R): H 8.513 8.513 8.062 0.451 RESID 8 (C): N 119.438 119.438 120.197 -0.759 RESID 8 (C): HA 4.503 4.503 4.566 -0.063 RESID 8 (C): CA 55.250 55.250 58.556 -3.306 RESID 8 (C): CB 40.851 40.851 28.477 12.374 RESID 8 (C): H 7.956 7.956 7.677 0.279 RESID 9 (R): N 125.001 125.001 123.962 1.039 RESID 9 (R): HA 4.106 4.106 4.102 0.004 RESID 9 (R): CA 57.636 57.636 58.279 -0.643 RESID 9 (R): CB 29.950 29.950 30.337 -0.387 RESID 9 (R): H 8.620 8.620 8.507 0.113 RESID 10 (Y): N 117.792 117.792 119.962 -2.170 RESID 10 (Y): HA 4.729 4.729 4.529 0.200 RESID 10 (Y): CA 56.524 56.524 57.807 -1.284 RESID 10 (Y): CB 39.234 39.234 39.255 -0.021 RESID 10 (Y): H 7.427 7.427 8.171 -0.744 N HA C CA CB H RESID 6 (P): ----- -0.024 ----- 0.990 -0.026 ----- RESID 7 (R): -2.432 -0.118 ----- 0.717 ----- 0.451 RESID 8 (C): -0.759 -0.063 ----- -3.306 12.374 0.279 RESID 9 (R): 1.039 0.004 ----- -0.643 -0.387 0.113 RESID 10 (Y): -2.170 0.200 ----- -1.284 -0.021 -0.744 DATA CS_STAT_INFO N RMS: 2.010 ppm Count: 5 Average Difference: 1.427 +/- 1.582 ppm DATA CS_STAT_INFO HA RMS: 0.116 ppm Count: 6 Average Difference: -0.025 +/- 0.125 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.618 ppm Count: 6 Average Difference: 0.772 +/- 1.558 ppm DATA CS_STAT_INFO CB RMS: 5.539 ppm Count: 5 Average Difference: -2.309 +/- 5.629 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 5 Average Difference: -0.064 +/- 0.468 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 126.499 -3.772 RESID 5 (D): HA 5.079 5.079 5.088 -0.009 RESID 5 (D): CA 51.108 51.108 51.986 -0.878 RESID 5 (D): CB 41.109 41.109 42.100 -0.991 RESID 5 (D): H 8.207 8.207 8.000 0.207 RESID 6 (P): HA 4.320 4.320 4.397 -0.077 RESID 6 (P): CA 64.870 64.870 64.076 0.794 RESID 6 (P): CB 32.239 32.239 32.357 -0.118 RESID 7 (R): N 115.372 115.372 117.365 -1.993 RESID 7 (R): HA 4.226 4.226 4.297 -0.071 RESID 7 (R): CA 56.447 56.447 55.918 0.529 RESID 7 (R): H 8.513 8.513 8.096 0.417 RESID 8 (C): N 119.438 119.438 121.725 -2.287 RESID 8 (C): HA 4.503 4.503 4.478 0.025 RESID 8 (C): CA 55.250 55.250 58.500 -3.250 RESID 8 (C): CB 40.851 40.851 28.422 12.429 RESID 8 (C): H 7.956 7.956 7.642 0.314 RESID 9 (R): N 125.001 125.001 126.004 -1.003 RESID 9 (R): HA 4.106 4.106 4.072 0.034 RESID 9 (R): CA 57.636 57.636 58.021 -0.385 RESID 9 (R): CB 29.950 29.950 30.503 -0.553 RESID 9 (R): H 8.620 8.620 8.529 0.091 RESID 10 (Y): N 117.792 117.792 120.988 -3.196 RESID 10 (Y): HA 4.729 4.729 4.409 0.320 RESID 10 (Y): CA 56.524 56.524 58.658 -2.134 RESID 10 (Y): CB 39.234 39.234 39.101 0.133 RESID 10 (Y): H 7.427 7.427 7.649 -0.222 N HA C CA CB H RESID 6 (P): ----- -0.077 ----- 0.794 -0.118 ----- RESID 7 (R): -1.993 -0.071 ----- 0.529 ----- 0.417 RESID 8 (C): -2.287 0.025 ----- -3.250 12.429 0.314 RESID 9 (R): -1.003 0.034 ----- -0.385 -0.553 0.091 RESID 10 (Y): -3.196 0.320 ----- -2.134 0.133 -0.222 DATA CS_STAT_INFO N RMS: 2.633 ppm Count: 5 Average Difference: 2.450 +/- 1.076 ppm DATA CS_STAT_INFO HA RMS: 0.139 ppm Count: 6 Average Difference: -0.037 +/- 0.147 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.681 ppm Count: 6 Average Difference: 0.887 +/- 1.563 ppm DATA CS_STAT_INFO CB RMS: 5.582 ppm Count: 5 Average Difference: -2.180 +/- 5.745 ppm DATA CS_STAT_INFO HN RMS: 0.273 ppm Count: 5 Average Difference: -0.161 +/- 0.246 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.834 -3.107 RESID 5 (D): HA 5.079 5.079 5.003 0.076 RESID 5 (D): CA 51.108 51.108 51.982 -0.874 RESID 5 (D): CB 41.109 41.109 42.009 -0.900 RESID 5 (D): H 8.207 8.207 7.910 0.297 RESID 6 (P): HA 4.320 4.320 4.362 -0.042 RESID 6 (P): CA 64.870 64.870 63.906 0.964 RESID 6 (P): CB 32.239 32.239 32.359 -0.120 RESID 7 (R): N 115.372 115.372 117.019 -1.647 RESID 7 (R): HA 4.226 4.226 4.335 -0.109 RESID 7 (R): CA 56.447 56.447 55.781 0.666 RESID 7 (R): H 8.513 8.513 8.100 0.413 RESID 8 (C): N 119.438 119.438 122.017 -2.579 RESID 8 (C): HA 4.503 4.503 4.491 0.012 RESID 8 (C): CA 55.250 55.250 58.711 -3.461 RESID 8 (C): CB 40.851 40.851 28.526 12.325 RESID 8 (C): H 7.956 7.956 7.638 0.318 RESID 9 (R): N 125.001 125.001 126.338 -1.337 RESID 9 (R): HA 4.106 4.106 4.077 0.029 RESID 9 (R): CA 57.636 57.636 58.063 -0.427 RESID 9 (R): CB 29.950 29.950 30.512 -0.562 RESID 9 (R): H 8.620 8.620 8.562 0.058 RESID 10 (Y): N 117.792 117.792 120.850 -3.058 RESID 10 (Y): HA 4.729 4.729 4.433 0.296 RESID 10 (Y): CA 56.524 56.524 58.663 -2.139 RESID 10 (Y): CB 39.234 39.234 39.110 0.124 RESID 10 (Y): H 7.427 7.427 7.661 -0.234 N HA C CA CB H RESID 6 (P): ----- -0.042 ----- 0.964 -0.120 ----- RESID 7 (R): -1.647 -0.109 ----- 0.666 ----- 0.413 RESID 8 (C): -2.579 0.012 ----- -3.461 12.325 0.318 RESID 9 (R): -1.337 0.029 ----- -0.427 -0.562 0.058 RESID 10 (Y): -3.058 0.296 ----- -2.139 0.124 -0.234 DATA CS_STAT_INFO N RMS: 2.456 ppm Count: 5 Average Difference: 2.346 +/- 0.813 ppm DATA CS_STAT_INFO HA RMS: 0.134 ppm Count: 6 Average Difference: -0.044 +/- 0.139 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.774 ppm Count: 6 Average Difference: 0.878 +/- 1.688 ppm DATA CS_STAT_INFO CB RMS: 5.533 ppm Count: 5 Average Difference: -2.173 +/- 5.689 ppm DATA CS_STAT_INFO HN RMS: 0.289 ppm Count: 5 Average Difference: -0.170 +/- 0.261 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 126.105 -3.378 RESID 5 (D): HA 5.079 5.079 5.089 -0.010 RESID 5 (D): CA 51.108 51.108 51.937 -0.829 RESID 5 (D): CB 41.109 41.109 41.950 -0.841 RESID 5 (D): H 8.207 8.207 8.270 -0.063 RESID 6 (P): HA 4.320 4.320 4.380 -0.060 RESID 6 (P): CA 64.870 64.870 64.077 0.793 RESID 6 (P): CB 32.239 32.239 32.282 -0.043 RESID 7 (R): N 115.372 115.372 117.434 -2.062 RESID 7 (R): HA 4.226 4.226 4.320 -0.094 RESID 7 (R): CA 56.447 56.447 56.143 0.304 RESID 7 (R): H 8.513 8.513 8.054 0.459 RESID 8 (C): N 119.438 119.438 118.796 0.642 RESID 8 (C): HA 4.503 4.503 4.555 -0.052 RESID 8 (C): CA 55.250 55.250 58.076 -2.826 RESID 8 (C): CB 40.851 40.851 28.541 12.310 RESID 8 (C): H 7.956 7.956 7.609 0.347 RESID 9 (R): N 125.001 125.001 121.676 3.325 RESID 9 (R): HA 4.106 4.106 4.105 0.001 RESID 9 (R): CA 57.636 57.636 58.200 -0.564 RESID 9 (R): CB 29.950 29.950 30.553 -0.603 RESID 9 (R): H 8.620 8.620 8.701 -0.081 RESID 10 (Y): N 117.792 117.792 120.389 -2.597 RESID 10 (Y): HA 4.729 4.729 4.509 0.220 RESID 10 (Y): CA 56.524 56.524 57.486 -0.962 RESID 10 (Y): CB 39.234 39.234 40.373 -1.139 RESID 10 (Y): H 7.427 7.427 7.944 -0.517 N HA C CA CB H RESID 6 (P): ----- -0.060 ----- 0.793 -0.043 ----- RESID 7 (R): -2.062 -0.094 ----- 0.304 ----- 0.459 RESID 8 (C): 0.642 -0.052 ----- -2.826 12.310 0.347 RESID 9 (R): 3.325 0.001 ----- -0.564 -0.603 -0.081 RESID 10 (Y): -2.597 0.220 ----- -0.962 -1.139 -0.517 DATA CS_STAT_INFO N RMS: 2.603 ppm Count: 5 Average Difference: 0.814 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.103 ppm Count: 6 Average Difference: -0.001 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 6 Average Difference: 0.681 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 5.548 ppm Count: 5 Average Difference: -1.937 +/- 5.812 ppm DATA CS_STAT_INFO HN RMS: 0.349 ppm Count: 5 Average Difference: -0.029 +/- 0.389 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 124.507 -1.780 RESID 5 (D): HA 5.079 5.079 5.059 0.020 RESID 5 (D): CA 51.108 51.108 52.211 -1.103 RESID 5 (D): CB 41.109 41.109 44.183 -3.074 RESID 5 (D): H 8.207 8.207 7.895 0.312 RESID 6 (P): HA 4.320 4.320 4.416 -0.096 RESID 6 (P): CA 64.870 64.870 64.266 0.604 RESID 6 (P): CB 32.239 32.239 32.216 0.023 RESID 7 (R): N 115.372 115.372 117.647 -2.275 RESID 7 (R): HA 4.226 4.226 4.294 -0.068 RESID 7 (R): CA 56.447 56.447 55.677 0.770 RESID 7 (R): H 8.513 8.513 8.263 0.250 RESID 8 (C): N 119.438 119.438 121.188 -1.750 RESID 8 (C): HA 4.503 4.503 4.337 0.166 RESID 8 (C): CA 55.250 55.250 59.477 -4.227 RESID 8 (C): CB 40.851 40.851 27.841 13.010 RESID 8 (C): H 7.956 7.956 8.091 -0.135 RESID 9 (R): N 125.001 125.001 126.732 -1.731 RESID 9 (R): HA 4.106 4.106 4.048 0.058 RESID 9 (R): CA 57.636 57.636 57.947 -0.311 RESID 9 (R): CB 29.950 29.950 30.141 -0.191 RESID 9 (R): H 8.620 8.620 8.721 -0.101 RESID 10 (Y): N 117.792 117.792 122.172 -4.380 RESID 10 (Y): HA 4.729 4.729 4.507 0.222 RESID 10 (Y): CA 56.524 56.524 58.027 -1.503 RESID 10 (Y): CB 39.234 39.234 38.970 0.264 RESID 10 (Y): H 7.427 7.427 7.592 -0.165 N HA C CA CB H RESID 6 (P): ----- -0.096 ----- 0.604 0.023 ----- RESID 7 (R): -2.275 -0.068 ----- 0.770 ----- 0.250 RESID 8 (C): -1.750 0.166 ----- -4.227 13.010 -0.135 RESID 9 (R): -1.731 0.058 ----- -0.311 -0.191 -0.101 RESID 10 (Y): -4.380 0.222 ----- -1.503 0.264 -0.165 DATA CS_STAT_INFO N RMS: 2.592 ppm Count: 5 Average Difference: 2.383 +/- 1.139 ppm DATA CS_STAT_INFO HA RMS: 0.125 ppm Count: 6 Average Difference: -0.050 +/- 0.126 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.932 ppm Count: 6 Average Difference: 0.962 +/- 1.836 ppm DATA CS_STAT_INFO CB RMS: 5.980 ppm Count: 5 Average Difference: -2.006 +/- 6.299 ppm DATA CS_STAT_INFO HN RMS: 0.208 ppm Count: 5 Average Difference: -0.032 +/- 0.229 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.858 -3.131 RESID 5 (D): HA 5.079 5.079 5.055 0.024 RESID 5 (D): CA 51.108 51.108 51.979 -0.871 RESID 5 (D): CB 41.109 41.109 42.371 -1.262 RESID 5 (D): H 8.207 8.207 7.776 0.431 RESID 6 (P): HA 4.320 4.320 4.363 -0.043 RESID 6 (P): CA 64.870 64.870 64.207 0.663 RESID 6 (P): CB 32.239 32.239 32.283 -0.044 RESID 7 (R): N 115.372 115.372 117.698 -2.326 RESID 7 (R): HA 4.226 4.226 4.349 -0.123 RESID 7 (R): CA 56.447 56.447 55.631 0.816 RESID 7 (R): H 8.513 8.513 8.094 0.419 RESID 8 (C): N 119.438 119.438 119.855 -0.417 RESID 8 (C): HA 4.503 4.503 4.277 0.226 RESID 8 (C): CA 55.250 55.250 60.011 -4.761 RESID 8 (C): CB 40.851 40.851 27.819 13.032 RESID 8 (C): H 7.956 7.956 7.518 0.438 RESID 9 (R): N 125.001 125.001 125.174 -0.173 RESID 9 (R): HA 4.106 4.106 4.095 0.011 RESID 9 (R): CA 57.636 57.636 58.139 -0.503 RESID 9 (R): CB 29.950 29.950 30.543 -0.593 RESID 9 (R): H 8.620 8.620 8.828 -0.208 RESID 10 (Y): N 117.792 117.792 121.125 -3.333 RESID 10 (Y): HA 4.729 4.729 4.520 0.209 RESID 10 (Y): CA 56.524 56.524 57.557 -1.033 RESID 10 (Y): CB 39.234 39.234 38.656 0.578 RESID 10 (Y): H 7.427 7.427 7.574 -0.147 N HA C CA CB H RESID 6 (P): ----- -0.043 ----- 0.663 -0.044 ----- RESID 7 (R): -2.326 -0.123 ----- 0.816 ----- 0.419 RESID 8 (C): -0.417 0.226 ----- -4.761 13.032 0.438 RESID 9 (R): -0.173 0.011 ----- -0.503 -0.593 -0.208 RESID 10 (Y): -3.333 0.209 ----- -1.033 0.578 -0.147 DATA CS_STAT_INFO N RMS: 2.303 ppm Count: 5 Average Difference: 1.876 +/- 1.494 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 6 Average Difference: -0.050 +/- 0.139 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: 2.076 ppm Count: 6 Average Difference: 0.948 +/- 2.023 ppm DATA CS_STAT_INFO CB RMS: 5.867 ppm Count: 5 Average Difference: -2.342 +/- 6.014 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 5 Average Difference: -0.186 +/- 0.333 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 124.679 -1.952 RESID 5 (D): HA 5.079 5.079 5.078 0.001 RESID 5 (D): CA 51.108 51.108 51.986 -0.878 RESID 5 (D): CB 41.109 41.109 41.939 -0.830 RESID 5 (D): H 8.207 8.207 7.953 0.254 RESID 6 (P): HA 4.320 4.320 4.409 -0.089 RESID 6 (P): CA 64.870 64.870 64.078 0.792 RESID 6 (P): CB 32.239 32.239 32.436 -0.197 RESID 7 (R): N 115.372 115.372 117.061 -1.689 RESID 7 (R): HA 4.226 4.226 4.279 -0.053 RESID 7 (R): CA 56.447 56.447 55.894 0.553 RESID 7 (R): H 8.513 8.513 8.152 0.361 RESID 8 (C): N 119.438 119.438 121.007 -1.569 RESID 8 (C): HA 4.503 4.503 4.437 0.066 RESID 8 (C): CA 55.250 55.250 59.260 -4.010 RESID 8 (C): CB 40.851 40.851 27.852 12.999 RESID 8 (C): H 7.956 7.956 7.717 0.239 RESID 9 (R): N 125.001 125.001 127.290 -2.289 RESID 9 (R): HA 4.106 4.106 4.102 0.004 RESID 9 (R): CA 57.636 57.636 57.863 -0.227 RESID 9 (R): CB 29.950 29.950 30.234 -0.284 RESID 9 (R): H 8.620 8.620 8.554 0.066 RESID 10 (Y): N 117.792 117.792 120.738 -2.946 RESID 10 (Y): HA 4.729 4.729 4.467 0.262 RESID 10 (Y): CA 56.524 56.524 58.670 -2.146 RESID 10 (Y): CB 39.234 39.234 39.266 -0.032 RESID 10 (Y): H 7.427 7.427 7.785 -0.358 N HA C CA CB H RESID 6 (P): ----- -0.089 ----- 0.792 -0.197 ----- RESID 7 (R): -1.689 -0.053 ----- 0.553 ----- 0.361 RESID 8 (C): -1.569 0.066 ----- -4.010 12.999 0.239 RESID 9 (R): -2.289 0.004 ----- -0.227 -0.284 0.066 RESID 10 (Y): -2.946 0.262 ----- -2.146 -0.032 -0.358 DATA CS_STAT_INFO N RMS: 2.147 ppm Count: 5 Average Difference: 2.089 +/- 0.553 ppm DATA CS_STAT_INFO HA RMS: 0.118 ppm Count: 6 Average Difference: -0.032 +/- 0.125 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.934 ppm Count: 6 Average Difference: 0.986 +/- 1.823 ppm DATA CS_STAT_INFO CB RMS: 5.827 ppm Count: 5 Average Difference: -2.331 +/- 5.971 ppm DATA CS_STAT_INFO HN RMS: 0.277 ppm Count: 5 Average Difference: -0.112 +/- 0.283 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 126.545 -3.818 RESID 5 (D): HA 5.079 5.079 5.162 -0.083 RESID 5 (D): CA 51.108 51.108 51.980 -0.872 RESID 5 (D): CB 41.109 41.109 42.139 -1.030 RESID 5 (D): H 8.207 8.207 7.783 0.424 RESID 6 (P): HA 4.320 4.320 4.242 0.078 RESID 6 (P): CA 64.870 64.870 64.426 0.444 RESID 6 (P): CB 32.239 32.239 32.150 0.089 RESID 7 (R): N 115.372 115.372 116.036 -0.664 RESID 7 (R): HA 4.226 4.226 4.327 -0.101 RESID 7 (R): CA 56.447 56.447 55.059 1.388 RESID 7 (R): H 8.513 8.513 8.043 0.470 RESID 8 (C): N 119.438 119.438 121.497 -2.059 RESID 8 (C): HA 4.503 4.503 4.322 0.181 RESID 8 (C): CA 55.250 55.250 59.691 -4.441 RESID 8 (C): CB 40.851 40.851 27.946 12.905 RESID 8 (C): H 7.956 7.956 7.979 -0.023 RESID 9 (R): N 125.001 125.001 126.564 -1.563 RESID 9 (R): HA 4.106 4.106 4.039 0.067 RESID 9 (R): CA 57.636 57.636 58.000 -0.364 RESID 9 (R): CB 29.950 29.950 30.140 -0.190 RESID 9 (R): H 8.620 8.620 8.703 -0.083 RESID 10 (Y): N 117.792 117.792 122.322 -4.530 RESID 10 (Y): HA 4.729 4.729 4.440 0.289 RESID 10 (Y): CA 56.524 56.524 58.311 -1.787 RESID 10 (Y): CB 39.234 39.234 38.714 0.520 RESID 10 (Y): H 7.427 7.427 7.628 -0.201 N HA C CA CB H RESID 6 (P): ----- 0.078 ----- 0.444 0.089 ----- RESID 7 (R): -0.664 -0.101 ----- 1.388 ----- 0.470 RESID 8 (C): -2.059 0.181 ----- -4.441 12.905 -0.023 RESID 9 (R): -1.563 0.067 ----- -0.364 -0.190 -0.083 RESID 10 (Y): -4.530 0.289 ----- -1.787 0.520 -0.201 DATA CS_STAT_INFO N RMS: 2.906 ppm Count: 5 Average Difference: 2.527 +/- 1.605 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 6 Average Difference: -0.072 +/- 0.150 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: 2.079 ppm Count: 6 Average Difference: 0.939 +/- 2.032 ppm DATA CS_STAT_INFO CB RMS: 5.795 ppm Count: 5 Average Difference: -2.459 +/- 5.867 ppm DATA CS_STAT_INFO HN RMS: 0.300 ppm Count: 5 Average Difference: -0.118 +/- 0.308 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.198 -2.471 RESID 5 (D): HA 5.079 5.079 5.048 0.031 RESID 5 (D): CA 51.108 51.108 51.915 -0.807 RESID 5 (D): CB 41.109 41.109 42.070 -0.961 RESID 5 (D): H 8.207 8.207 8.108 0.099 RESID 6 (P): HA 4.320 4.320 4.321 -0.001 RESID 6 (P): CA 64.870 64.870 63.967 0.903 RESID 6 (P): CB 32.239 32.239 32.427 -0.188 RESID 7 (R): N 115.372 115.372 116.478 -1.106 RESID 7 (R): HA 4.226 4.226 4.431 -0.205 RESID 7 (R): CA 56.447 56.447 55.975 0.472 RESID 7 (R): H 8.513 8.513 8.009 0.504 RESID 8 (C): N 119.438 119.438 119.602 -0.164 RESID 8 (C): HA 4.503 4.503 4.552 -0.049 RESID 8 (C): CA 55.250 55.250 58.721 -3.471 RESID 8 (C): CB 40.851 40.851 28.543 12.308 RESID 8 (C): H 7.956 7.956 7.551 0.406 RESID 9 (R): N 125.001 125.001 122.374 2.627 RESID 9 (R): HA 4.106 4.106 4.046 0.060 RESID 9 (R): CA 57.636 57.636 57.702 -0.066 RESID 9 (R): CB 29.950 29.950 30.130 -0.180 RESID 9 (R): H 8.620 8.620 8.552 0.068 RESID 10 (Y): N 117.792 117.792 120.712 -2.920 RESID 10 (Y): HA 4.729 4.729 4.567 0.162 RESID 10 (Y): CA 56.524 56.524 57.498 -0.974 RESID 10 (Y): CB 39.234 39.234 39.054 0.180 RESID 10 (Y): H 7.427 7.427 8.013 -0.586 N HA C CA CB H RESID 6 (P): ----- -0.001 ----- 0.903 -0.188 ----- RESID 7 (R): -1.106 -0.205 ----- 0.472 ----- 0.504 RESID 8 (C): -0.164 -0.049 ----- -3.471 12.308 0.406 RESID 9 (R): 2.627 0.060 ----- -0.066 -0.180 0.068 RESID 10 (Y): -2.920 0.162 ----- -0.974 0.180 -0.586 DATA CS_STAT_INFO N RMS: 2.135 ppm Count: 5 Average Difference: 0.807 +/- 2.210 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 6 Average Difference: 0.000 +/- 0.122 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.565 ppm Count: 6 Average Difference: 0.657 +/- 1.556 ppm DATA CS_STAT_INFO CB RMS: 5.523 ppm Count: 5 Average Difference: -2.232 +/- 5.648 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 5 Average Difference: -0.098 +/- 0.427 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 124.842 -2.115 RESID 5 (D): HA 5.079 5.079 4.952 0.127 RESID 5 (D): CA 51.108 51.108 51.893 -0.785 RESID 5 (D): CB 41.109 41.109 41.677 -0.568 RESID 5 (D): H 8.207 8.207 8.021 0.186 RESID 6 (P): HA 4.320 4.320 4.353 -0.033 RESID 6 (P): CA 64.870 64.870 64.119 0.751 RESID 6 (P): CB 32.239 32.239 32.228 0.011 RESID 7 (R): N 115.372 115.372 117.782 -2.410 RESID 7 (R): HA 4.226 4.226 4.304 -0.078 RESID 7 (R): CA 56.447 56.447 56.158 0.289 RESID 7 (R): H 8.513 8.513 8.028 0.485 RESID 8 (C): N 119.438 119.438 118.722 0.716 RESID 8 (C): HA 4.503 4.503 4.547 -0.044 RESID 8 (C): CA 55.250 55.250 58.860 -3.610 RESID 8 (C): CB 40.851 40.851 28.081 12.770 RESID 8 (C): H 7.956 7.956 7.584 0.372 RESID 9 (R): N 125.001 125.001 122.584 2.417 RESID 9 (R): HA 4.106 4.106 4.086 0.020 RESID 9 (R): CA 57.636 57.636 58.652 -1.016 RESID 9 (R): CB 29.950 29.950 30.586 -0.636 RESID 9 (R): H 8.620 8.620 8.767 -0.147 RESID 10 (Y): N 117.792 117.792 118.946 -1.154 RESID 10 (Y): HA 4.729 4.729 4.563 0.166 RESID 10 (Y): CA 56.524 56.524 57.733 -1.209 RESID 10 (Y): CB 39.234 39.234 38.873 0.361 RESID 10 (Y): H 7.427 7.427 8.223 -0.796 N HA C CA CB H RESID 6 (P): ----- -0.033 ----- 0.751 0.011 ----- RESID 7 (R): -2.410 -0.078 ----- 0.289 ----- 0.485 RESID 8 (C): 0.716 -0.044 ----- -3.610 12.770 0.372 RESID 9 (R): 2.417 0.020 ----- -1.016 -0.636 -0.147 RESID 10 (Y): -1.154 0.166 ----- -1.209 0.361 -0.796 DATA CS_STAT_INFO N RMS: 1.896 ppm Count: 5 Average Difference: 0.509 +/- 2.042 ppm DATA CS_STAT_INFO HA RMS: 0.094 ppm Count: 6 Average Difference: -0.026 +/- 0.099 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.673 ppm Count: 6 Average Difference: 0.930 +/- 1.523 ppm DATA CS_STAT_INFO CB RMS: 5.726 ppm Count: 5 Average Difference: -2.387 +/- 5.818 ppm DATA CS_STAT_INFO HN RMS: 0.461 ppm Count: 5 Average Difference: -0.020 +/- 0.515 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.724 -2.997 RESID 5 (D): HA 5.079 5.079 4.965 0.114 RESID 5 (D): CA 51.108 51.108 51.997 -0.889 RESID 5 (D): CB 41.109 41.109 41.576 -0.467 RESID 5 (D): H 8.207 8.207 8.018 0.189 RESID 6 (P): HA 4.320 4.320 4.352 -0.032 RESID 6 (P): CA 64.870 64.870 64.316 0.555 RESID 6 (P): CB 32.239 32.239 32.355 -0.116 RESID 7 (R): N 115.372 115.372 117.144 -1.772 RESID 7 (R): HA 4.226 4.226 4.296 -0.070 RESID 7 (R): CA 56.447 56.447 56.221 0.226 RESID 7 (R): H 8.513 8.513 8.270 0.243 RESID 8 (C): N 119.438 119.438 120.302 -0.864 RESID 8 (C): HA 4.503 4.503 4.581 -0.078 RESID 8 (C): CA 55.250 55.250 57.986 -2.736 RESID 8 (C): CB 40.851 40.851 29.180 11.671 RESID 8 (C): H 7.956 7.956 7.675 0.281 RESID 9 (R): N 125.001 125.001 123.858 1.143 RESID 9 (R): HA 4.106 4.106 4.072 0.034 RESID 9 (R): CA 57.636 57.636 58.405 -0.769 RESID 9 (R): CB 29.950 29.950 30.384 -0.434 RESID 9 (R): H 8.620 8.620 8.657 -0.037 RESID 10 (Y): N 117.792 117.792 120.020 -2.228 RESID 10 (Y): HA 4.729 4.729 4.556 0.173 RESID 10 (Y): CA 56.524 56.524 57.800 -1.276 RESID 10 (Y): CB 39.234 39.234 39.410 -0.176 RESID 10 (Y): H 7.427 7.427 8.132 -0.705 N HA C CA CB H RESID 6 (P): ----- -0.032 ----- 0.555 -0.116 ----- RESID 7 (R): -1.772 -0.070 ----- 0.226 ----- 0.243 RESID 8 (C): -0.864 -0.078 ----- -2.736 11.671 0.281 RESID 9 (R): 1.143 0.034 ----- -0.769 -0.434 -0.037 RESID 10 (Y): -2.228 0.173 ----- -1.276 -0.176 -0.705 DATA CS_STAT_INFO N RMS: 1.956 ppm Count: 5 Average Difference: 1.344 +/- 1.590 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 6 Average Difference: -0.023 +/- 0.103 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.345 ppm Count: 6 Average Difference: 0.815 +/- 1.172 ppm DATA CS_STAT_INFO CB RMS: 5.228 ppm Count: 5 Average Difference: -2.096 +/- 5.355 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 5 Average Difference: 0.006 +/- 0.410 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.237 -2.510 RESID 5 (D): HA 5.079 5.079 4.950 0.129 RESID 5 (D): CA 51.108 51.108 52.101 -0.993 RESID 5 (D): CB 41.109 41.109 41.841 -0.732 RESID 5 (D): H 8.207 8.207 8.085 0.122 RESID 6 (P): HA 4.320 4.320 4.388 -0.068 RESID 6 (P): CA 64.870 64.870 64.068 0.802 RESID 6 (P): CB 32.239 32.239 32.445 -0.206 RESID 7 (R): N 115.372 115.372 118.779 -3.407 RESID 7 (R): HA 4.226 4.226 4.311 -0.085 RESID 7 (R): CA 56.447 56.447 56.278 0.169 RESID 7 (R): H 8.513 8.513 8.398 0.115 RESID 8 (C): N 119.438 119.438 118.099 1.339 RESID 8 (C): HA 4.503 4.503 4.628 -0.125 RESID 8 (C): CA 55.250 55.250 58.062 -2.812 RESID 8 (C): CB 40.851 40.851 27.929 12.922 RESID 8 (C): H 7.956 7.956 7.923 0.033 RESID 9 (R): N 125.001 125.001 124.959 0.042 RESID 9 (R): HA 4.106 4.106 4.066 0.040 RESID 9 (R): CA 57.636 57.636 58.331 -0.695 RESID 9 (R): CB 29.950 29.950 30.430 -0.480 RESID 9 (R): H 8.620 8.620 8.470 0.150 RESID 10 (Y): N 117.792 117.792 120.727 -2.935 RESID 10 (Y): HA 4.729 4.729 4.493 0.236 RESID 10 (Y): CA 56.524 56.524 57.747 -1.223 RESID 10 (Y): CB 39.234 39.234 39.764 -0.530 RESID 10 (Y): H 7.427 7.427 7.637 -0.210 N HA C CA CB H RESID 6 (P): ----- -0.068 ----- 0.802 -0.206 ----- RESID 7 (R): -3.407 -0.085 ----- 0.169 ----- 0.115 RESID 8 (C): 1.339 -0.125 ----- -2.812 12.922 0.033 RESID 9 (R): 0.042 0.040 ----- -0.695 -0.480 0.150 RESID 10 (Y): -2.935 0.236 ----- -1.223 -0.530 -0.210 DATA CS_STAT_INFO N RMS: 2.380 ppm Count: 5 Average Difference: 1.494 +/- 2.071 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 6 Average Difference: -0.021 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.387 ppm Count: 6 Average Difference: 0.792 +/- 1.247 ppm DATA CS_STAT_INFO CB RMS: 5.798 ppm Count: 5 Average Difference: -2.195 +/- 6.000 ppm DATA CS_STAT_INFO HN RMS: 0.138 ppm Count: 5 Average Difference: -0.042 +/- 0.147 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.991 -3.264 RESID 5 (D): HA 5.079 5.079 5.148 -0.069 RESID 5 (D): CA 51.108 51.108 51.729 -0.621 RESID 5 (D): CB 41.109 41.109 42.209 -1.100 RESID 5 (D): H 8.207 8.207 8.289 -0.082 RESID 6 (P): HA 4.320 4.320 4.317 0.003 RESID 6 (P): CA 64.870 64.870 64.627 0.243 RESID 6 (P): CB 32.239 32.239 31.908 0.331 RESID 7 (R): N 115.372 115.372 115.759 -0.387 RESID 7 (R): HA 4.226 4.226 4.319 -0.093 RESID 7 (R): CA 56.447 56.447 55.611 0.835 RESID 7 (R): H 8.513 8.513 8.125 0.388 RESID 8 (C): N 119.438 119.438 119.457 -0.019 RESID 8 (C): HA 4.503 4.503 4.338 0.165 RESID 8 (C): CA 55.250 55.250 59.994 -4.744 RESID 8 (C): CB 40.851 40.851 27.544 13.307 RESID 8 (C): H 7.956 7.956 8.077 -0.121 RESID 9 (R): N 125.001 125.001 128.925 -3.924 RESID 9 (R): HA 4.106 4.106 4.098 0.008 RESID 9 (R): CA 57.636 57.636 58.020 -0.384 RESID 9 (R): CB 29.950 29.950 30.406 -0.456 RESID 9 (R): H 8.620 8.620 8.866 -0.246 RESID 10 (Y): N 117.792 117.792 120.398 -2.606 RESID 10 (Y): HA 4.729 4.729 4.620 0.109 RESID 10 (Y): CA 56.524 56.524 56.963 -0.439 RESID 10 (Y): CB 39.234 39.234 40.018 -0.784 RESID 10 (Y): H 7.427 7.427 7.806 -0.379 N HA C CA CB H RESID 6 (P): ----- 0.003 ----- 0.243 0.331 ----- RESID 7 (R): -0.387 -0.093 ----- 0.835 ----- 0.388 RESID 8 (C): -0.019 0.165 ----- -4.744 13.307 -0.121 RESID 9 (R): -3.924 0.008 ----- -0.384 -0.456 -0.246 RESID 10 (Y): -2.606 0.109 ----- -0.439 -0.784 -0.379 DATA CS_STAT_INFO N RMS: 2.569 ppm Count: 5 Average Difference: 2.040 +/- 1.745 ppm DATA CS_STAT_INFO HA RMS: 0.094 ppm Count: 6 Average Difference: -0.021 +/- 0.100 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.999 ppm Count: 6 Average Difference: 0.852 +/- 1.982 ppm DATA CS_STAT_INFO CB RMS: 5.987 ppm Count: 5 Average Difference: -2.260 +/- 6.199 ppm DATA CS_STAT_INFO HN RMS: 0.274 ppm Count: 5 Average Difference: 0.088 +/- 0.290 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 124.676 -1.949 RESID 5 (D): HA 5.079 5.079 5.086 -0.007 RESID 5 (D): CA 51.108 51.108 52.053 -0.945 RESID 5 (D): CB 41.109 41.109 42.125 -1.016 RESID 5 (D): H 8.207 8.207 8.112 0.095 RESID 6 (P): HA 4.320 4.320 4.362 -0.042 RESID 6 (P): CA 64.870 64.870 64.010 0.860 RESID 6 (P): CB 32.239 32.239 32.324 -0.085 RESID 7 (R): N 115.372 115.372 117.623 -2.251 RESID 7 (R): HA 4.226 4.226 4.390 -0.164 RESID 7 (R): CA 56.447 56.447 55.385 1.062 RESID 7 (R): H 8.513 8.513 8.146 0.367 RESID 8 (C): N 119.438 119.438 120.285 -0.847 RESID 8 (C): HA 4.503 4.503 4.618 -0.115 RESID 8 (C): CA 55.250 55.250 58.142 -2.892 RESID 8 (C): CB 40.851 40.851 28.917 11.934 RESID 8 (C): H 7.956 7.956 7.691 0.265 RESID 9 (R): N 125.001 125.001 125.753 -0.752 RESID 9 (R): HA 4.106 4.106 4.071 0.035 RESID 9 (R): CA 57.636 57.636 58.218 -0.582 RESID 9 (R): CB 29.950 29.950 30.336 -0.386 RESID 9 (R): H 8.620 8.620 8.597 0.023 RESID 10 (Y): N 117.792 117.792 120.447 -2.655 RESID 10 (Y): HA 4.729 4.729 4.471 0.258 RESID 10 (Y): CA 56.524 56.524 58.385 -1.861 RESID 10 (Y): CB 39.234 39.234 38.901 0.333 RESID 10 (Y): H 7.427 7.427 7.704 -0.277 N HA C CA CB H RESID 6 (P): ----- -0.042 ----- 0.860 -0.085 ----- RESID 7 (R): -2.251 -0.164 ----- 1.062 ----- 0.367 RESID 8 (C): -0.847 -0.115 ----- -2.892 11.934 0.265 RESID 9 (R): -0.752 0.035 ----- -0.582 -0.386 0.023 RESID 10 (Y): -2.655 0.258 ----- -1.861 0.333 -0.277 DATA CS_STAT_INFO N RMS: 1.855 ppm Count: 5 Average Difference: 1.691 +/- 0.852 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 6 Average Difference: 0.006 +/- 0.148 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.577 ppm Count: 6 Average Difference: 0.726 +/- 1.534 ppm DATA CS_STAT_INFO CB RMS: 5.361 ppm Count: 5 Average Difference: -2.156 +/- 5.488 ppm DATA CS_STAT_INFO HN RMS: 0.241 ppm Count: 5 Average Difference: -0.095 +/- 0.248 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 126.590 -3.863 RESID 5 (D): HA 5.079 5.079 5.188 -0.109 RESID 5 (D): CA 51.108 51.108 51.738 -0.630 RESID 5 (D): CB 41.109 41.109 42.022 -0.913 RESID 5 (D): H 8.207 8.207 7.775 0.432 RESID 6 (P): HA 4.320 4.320 4.213 0.107 RESID 6 (P): CA 64.870 64.870 64.541 0.329 RESID 6 (P): CB 32.239 32.239 32.155 0.084 RESID 7 (R): N 115.372 115.372 115.963 -0.591 RESID 7 (R): HA 4.226 4.226 4.294 -0.068 RESID 7 (R): CA 56.447 56.447 55.835 0.612 RESID 7 (R): H 8.513 8.513 7.940 0.573 RESID 8 (C): N 119.438 119.438 121.189 -1.751 RESID 8 (C): HA 4.503 4.503 4.335 0.168 RESID 8 (C): CA 55.250 55.250 59.530 -4.280 RESID 8 (C): CB 40.851 40.851 28.039 12.812 RESID 8 (C): H 7.956 7.956 7.943 0.013 RESID 9 (R): N 125.001 125.001 126.611 -1.610 RESID 9 (R): HA 4.106 4.106 4.032 0.074 RESID 9 (R): CA 57.636 57.636 58.030 -0.394 RESID 9 (R): CB 29.950 29.950 30.121 -0.171 RESID 9 (R): H 8.620 8.620 8.705 -0.085 RESID 10 (Y): N 117.792 117.792 122.248 -4.456 RESID 10 (Y): HA 4.729 4.729 4.466 0.263 RESID 10 (Y): CA 56.524 56.524 58.126 -1.602 RESID 10 (Y): CB 39.234 39.234 38.760 0.474 RESID 10 (Y): H 7.427 7.427 7.616 -0.189 N HA C CA CB H RESID 6 (P): ----- 0.107 ----- 0.329 0.084 ----- RESID 7 (R): -0.591 -0.068 ----- 0.612 ----- 0.573 RESID 8 (C): -1.751 0.168 ----- -4.280 12.812 0.013 RESID 9 (R): -1.610 0.074 ----- -0.394 -0.171 -0.085 RESID 10 (Y): -4.456 0.263 ----- -1.602 0.474 -0.189 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 5 Average Difference: 2.454 +/- 1.633 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 6 Average Difference: -0.072 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.911 ppm Count: 6 Average Difference: 0.994 +/- 1.788 ppm DATA CS_STAT_INFO CB RMS: 5.749 ppm Count: 5 Average Difference: -2.457 +/- 5.811 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 5 Average Difference: -0.149 +/- 0.334 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.995 -3.268 RESID 5 (D): HA 5.079 5.079 5.105 -0.026 RESID 5 (D): CA 51.108 51.108 52.010 -0.902 RESID 5 (D): CB 41.109 41.109 42.596 -1.487 RESID 5 (D): H 8.207 8.207 7.731 0.476 RESID 6 (P): HA 4.320 4.320 4.367 -0.047 RESID 6 (P): CA 64.870 64.870 63.939 0.931 RESID 6 (P): CB 32.239 32.239 32.359 -0.120 RESID 7 (R): N 115.372 115.372 117.796 -2.424 RESID 7 (R): HA 4.226 4.226 4.320 -0.094 RESID 7 (R): CA 56.447 56.447 55.740 0.707 RESID 7 (R): H 8.513 8.513 7.930 0.583 RESID 8 (C): N 119.438 119.438 120.456 -1.018 RESID 8 (C): HA 4.503 4.503 4.354 0.149 RESID 8 (C): CA 55.250 55.250 59.132 -3.882 RESID 8 (C): CB 40.851 40.851 28.235 12.616 RESID 8 (C): H 7.956 7.956 7.584 0.372 RESID 9 (R): N 125.001 125.001 126.320 -1.319 RESID 9 (R): HA 4.106 4.106 4.042 0.064 RESID 9 (R): CA 57.636 57.636 57.623 0.013 RESID 9 (R): CB 29.950 29.950 29.976 -0.026 RESID 9 (R): H 8.620 8.620 8.587 0.033 RESID 10 (Y): N 117.792 117.792 121.424 -3.632 RESID 10 (Y): HA 4.729 4.729 4.606 0.123 RESID 10 (Y): CA 56.524 56.524 57.477 -0.953 RESID 10 (Y): CB 39.234 39.234 40.142 -0.909 RESID 10 (Y): H 7.427 7.427 7.574 -0.147 N HA C CA CB H RESID 6 (P): ----- -0.047 ----- 0.931 -0.120 ----- RESID 7 (R): -2.424 -0.094 ----- 0.707 ----- 0.583 RESID 8 (C): -1.018 0.149 ----- -3.882 12.616 0.372 RESID 9 (R): -1.319 0.064 ----- 0.013 -0.026 0.033 RESID 10 (Y): -3.632 0.123 ----- -0.953 -0.909 -0.147 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 5 Average Difference: 2.332 +/- 1.154 ppm DATA CS_STAT_INFO HA RMS: 0.094 ppm Count: 6 Average Difference: -0.028 +/- 0.099 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 6 Average Difference: 0.681 +/- 1.754 ppm DATA CS_STAT_INFO CB RMS: 5.696 ppm Count: 5 Average Difference: -2.015 +/- 5.956 ppm DATA CS_STAT_INFO HN RMS: 0.382 ppm Count: 5 Average Difference: -0.263 +/- 0.309 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 124.976 -2.249 RESID 5 (D): HA 5.079 5.079 5.068 0.011 RESID 5 (D): CA 51.108 51.108 51.850 -0.742 RESID 5 (D): CB 41.109 41.109 42.194 -1.085 RESID 5 (D): H 8.207 8.207 7.894 0.313 RESID 6 (P): HA 4.320 4.320 4.352 -0.032 RESID 6 (P): CA 64.870 64.870 64.007 0.863 RESID 6 (P): CB 32.239 32.239 32.237 0.002 RESID 7 (R): N 115.372 115.372 117.474 -2.102 RESID 7 (R): HA 4.226 4.226 4.299 -0.073 RESID 7 (R): CA 56.447 56.447 56.066 0.381 RESID 7 (R): H 8.513 8.513 7.988 0.525 RESID 8 (C): N 119.438 119.438 119.280 0.158 RESID 8 (C): HA 4.503 4.503 4.568 -0.065 RESID 8 (C): CA 55.250 55.250 58.464 -3.214 RESID 8 (C): CB 40.851 40.851 28.498 12.353 RESID 8 (C): H 7.956 7.956 7.669 0.287 RESID 9 (R): N 125.001 125.001 122.213 2.788 RESID 9 (R): HA 4.106 4.106 4.090 0.016 RESID 9 (R): CA 57.636 57.636 57.992 -0.355 RESID 9 (R): CB 29.950 29.950 30.501 -0.551 RESID 9 (R): H 8.620 8.620 8.520 0.100 RESID 10 (Y): N 117.792 117.792 119.849 -2.057 RESID 10 (Y): HA 4.729 4.729 4.546 0.183 RESID 10 (Y): CA 56.524 56.524 57.676 -1.152 RESID 10 (Y): CB 39.234 39.234 39.224 0.010 RESID 10 (Y): H 7.427 7.427 8.032 -0.605 N HA C CA CB H RESID 6 (P): ----- -0.032 ----- 0.863 0.002 ----- RESID 7 (R): -2.102 -0.073 ----- 0.381 ----- 0.525 RESID 8 (C): 0.158 -0.065 ----- -3.214 12.353 0.287 RESID 9 (R): 2.788 0.016 ----- -0.355 -0.551 0.100 RESID 10 (Y): -2.057 0.183 ----- -1.152 0.010 -0.605 DATA CS_STAT_INFO N RMS: 2.074 ppm Count: 5 Average Difference: 0.692 +/- 2.186 ppm DATA CS_STAT_INFO HA RMS: 0.086 ppm Count: 6 Average Difference: -0.007 +/- 0.094 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.485 ppm Count: 6 Average Difference: 0.703 +/- 1.432 ppm DATA CS_STAT_INFO CB RMS: 5.551 ppm Count: 5 Average Difference: -2.146 +/- 5.724 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 5 Average Difference: -0.124 +/- 0.434 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.184 -2.457 RESID 5 (D): HA 5.079 5.079 5.062 0.017 RESID 5 (D): CA 51.108 51.108 52.208 -1.100 RESID 5 (D): CB 41.109 41.109 42.916 -1.808 RESID 5 (D): H 8.207 8.207 7.813 0.394 RESID 6 (P): HA 4.320 4.320 4.464 -0.144 RESID 6 (P): CA 64.870 64.870 64.144 0.726 RESID 6 (P): CB 32.239 32.239 32.453 -0.214 RESID 7 (R): N 115.372 115.372 117.240 -1.868 RESID 7 (R): HA 4.226 4.226 4.332 -0.106 RESID 7 (R): CA 56.447 56.447 55.848 0.599 RESID 7 (R): H 8.513 8.513 8.261 0.252 RESID 8 (C): N 119.438 119.438 121.040 -1.602 RESID 8 (C): HA 4.503 4.503 4.554 -0.051 RESID 8 (C): CA 55.250 55.250 58.404 -3.154 RESID 8 (C): CB 40.851 40.851 28.873 11.978 RESID 8 (C): H 7.956 7.956 7.673 0.283 RESID 9 (R): N 125.001 125.001 124.760 0.241 RESID 9 (R): HA 4.106 4.106 4.092 0.014 RESID 9 (R): CA 57.636 57.636 57.555 0.081 RESID 9 (R): CB 29.950 29.950 29.974 -0.024 RESID 9 (R): H 8.620 8.620 8.450 0.170 RESID 10 (Y): N 117.792 117.792 122.171 -4.379 RESID 10 (Y): HA 4.729 4.729 4.388 0.341 RESID 10 (Y): CA 56.524 56.524 58.746 -2.223 RESID 10 (Y): CB 39.234 39.234 39.106 0.128 RESID 10 (Y): H 7.427 7.427 7.663 -0.236 N HA C CA CB H RESID 6 (P): ----- -0.144 ----- 0.726 -0.214 ----- RESID 7 (R): -1.868 -0.106 ----- 0.599 ----- 0.252 RESID 8 (C): -1.602 -0.051 ----- -3.154 11.978 0.283 RESID 9 (R): 0.241 0.014 ----- 0.081 -0.024 0.170 RESID 10 (Y): -4.379 0.341 ----- -2.223 0.128 -0.236 DATA CS_STAT_INFO N RMS: 2.503 ppm Count: 5 Average Difference: 2.013 +/- 1.663 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 6 Average Difference: -0.012 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.683 ppm Count: 6 Average Difference: 0.845 +/- 1.594 ppm DATA CS_STAT_INFO CB RMS: 5.419 ppm Count: 5 Average Difference: -2.012 +/- 5.625 ppm DATA CS_STAT_INFO HN RMS: 0.277 ppm Count: 5 Average Difference: -0.173 +/- 0.242 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 126.156 -3.429 RESID 5 (D): HA 5.079 5.079 5.043 0.036 RESID 5 (D): CA 51.108 51.108 52.005 -0.896 RESID 5 (D): CB 41.109 41.109 41.754 -0.645 RESID 5 (D): H 8.207 8.207 8.255 -0.048 RESID 6 (P): HA 4.320 4.320 4.356 -0.036 RESID 6 (P): CA 64.870 64.870 63.959 0.912 RESID 6 (P): CB 32.239 32.239 32.293 -0.054 RESID 7 (R): N 115.372 115.372 117.947 -2.575 RESID 7 (R): HA 4.226 4.226 4.324 -0.098 RESID 7 (R): CA 56.447 56.447 55.907 0.540 RESID 7 (R): H 8.513 8.513 8.067 0.446 RESID 8 (C): N 119.438 119.438 119.941 -0.503 RESID 8 (C): HA 4.503 4.503 4.594 -0.091 RESID 8 (C): CA 55.250 55.250 58.245 -2.995 RESID 8 (C): CB 40.851 40.851 28.647 12.204 RESID 8 (C): H 7.956 7.956 7.708 0.248 RESID 9 (R): N 125.001 125.001 123.313 1.688 RESID 9 (R): HA 4.106 4.106 4.100 0.006 RESID 9 (R): CA 57.636 57.636 58.217 -0.581 RESID 9 (R): CB 29.950 29.950 30.319 -0.369 RESID 9 (R): H 8.620 8.620 8.521 0.099 RESID 10 (Y): N 117.792 117.792 119.780 -1.988 RESID 10 (Y): HA 4.729 4.729 4.498 0.231 RESID 10 (Y): CA 56.524 56.524 58.124 -1.600 RESID 10 (Y): CB 39.234 39.234 39.216 0.018 RESID 10 (Y): H 7.427 7.427 8.132 -0.705 N HA C CA CB H RESID 6 (P): ----- -0.036 ----- 0.912 -0.054 ----- RESID 7 (R): -2.575 -0.098 ----- 0.540 ----- 0.446 RESID 8 (C): -0.503 -0.091 ----- -2.995 12.204 0.248 RESID 9 (R): 1.688 0.006 ----- -0.581 -0.369 0.099 RESID 10 (Y): -1.988 0.231 ----- -1.600 0.018 -0.705 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 5 Average Difference: 1.361 +/- 2.011 ppm DATA CS_STAT_INFO HA RMS: 0.111 ppm Count: 6 Average Difference: -0.008 +/- 0.121 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.516 ppm Count: 6 Average Difference: 0.770 +/- 1.431 ppm DATA CS_STAT_INFO CB RMS: 5.468 ppm Count: 5 Average Difference: -2.231 +/- 5.581 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 5 Average Difference: -0.008 +/- 0.439 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 5 (D): N 122.727 122.727 125.703 -2.976 RESID 5 (D): HA 5.079 5.079 4.979 0.100 RESID 5 (D): CA 51.108 51.108 52.190 -1.082 RESID 5 (D): CB 41.109 41.109 41.861 -0.752 RESID 5 (D): H 8.207 8.207 8.123 0.084 RESID 6 (P): HA 4.320 4.320 4.374 -0.054 RESID 6 (P): CA 64.870 64.870 64.168 0.702 RESID 6 (P): CB 32.239 32.239 32.380 -0.141 RESID 7 (R): N 115.372 115.372 117.227 -1.855 RESID 7 (R): HA 4.226 4.226 4.272 -0.046 RESID 7 (R): CA 56.447 56.447 56.362 0.085 RESID 7 (R): H 8.513 8.513 8.113 0.400 RESID 8 (C): N 119.438 119.438 119.781 -0.343 RESID 8 (C): HA 4.503 4.503 4.516 -0.013 RESID 8 (C): CA 55.250 55.250 58.870 -3.620 RESID 8 (C): CB 40.851 40.851 28.089 12.762 RESID 8 (C): H 7.956 7.956 7.681 0.276 RESID 9 (R): N 125.001 125.001 124.276 0.725 RESID 9 (R): HA 4.106 4.106 4.092 0.014 RESID 9 (R): CA 57.636 57.636 58.426 -0.790 RESID 9 (R): CB 29.950 29.950 30.476 -0.525 RESID 9 (R): H 8.620 8.620 8.654 -0.034 RESID 10 (Y): N 117.792 117.792 120.146 -2.354 RESID 10 (Y): HA 4.729 4.729 4.524 0.205 RESID 10 (Y): CA 56.524 56.524 58.101 -1.577 RESID 10 (Y): CB 39.234 39.234 39.380 -0.146 RESID 10 (Y): H 7.427 7.427 7.980 -0.553 N HA C CA CB H RESID 6 (P): ----- -0.054 ----- 0.702 -0.141 ----- RESID 7 (R): -1.855 -0.046 ----- 0.085 ----- 0.400 RESID 8 (C): -0.343 -0.013 ----- -3.620 12.762 0.276 RESID 9 (R): 0.725 0.014 ----- -0.790 -0.525 -0.034 RESID 10 (Y): -2.354 0.205 ----- -1.577 -0.146 -0.553 DATA CS_STAT_INFO N RMS: 1.923 ppm Count: 5 Average Difference: 1.361 +/- 1.519 ppm DATA CS_STAT_INFO HA RMS: 0.098 ppm Count: 6 Average Difference: -0.034 +/- 0.100 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.727 ppm Count: 6 Average Difference: 1.047 +/- 1.504 ppm DATA CS_STAT_INFO CB RMS: 5.723 ppm Count: 5 Average Difference: -2.240 +/- 5.888 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 5 Average Difference: -0.035 +/- 0.369 ppm