For BMRB entry 25522: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 4.833 -0.024 RESID 2 (N): CB 39.763 39.763 39.333 0.430 RESID 3 (H): N 119.993 119.993 117.652 2.341 RESID 3 (H): HA 4.555 4.555 4.516 0.039 RESID 3 (H): CA 57.812 57.812 56.419 1.393 RESID 3 (H): CB 30.234 30.234 30.998 -0.764 RESID 3 (H): H 8.536 8.536 8.550 -0.014 RESID 4 (W): N 121.459 121.459 116.766 4.693 RESID 4 (W): HA 4.567 4.567 4.678 -0.111 RESID 4 (W): CA 59.350 59.350 57.537 1.813 RESID 4 (W): CB 30.085 30.085 29.356 0.729 RESID 4 (W): H 8.051 8.051 7.961 0.090 RESID 5 (A): N 124.148 124.148 122.866 1.282 RESID 5 (A): HA 4.217 4.217 3.763 0.454 RESID 5 (A): CA 54.560 54.560 54.716 -0.156 RESID 5 (A): CB 19.436 19.436 17.511 1.925 RESID 5 (A): H 8.203 8.203 7.530 0.673 RESID 6 (V): N 117.521 117.521 114.939 2.582 RESID 6 (V): HA 3.895 3.895 3.672 0.223 RESID 6 (V): CA 65.163 65.163 64.785 0.378 RESID 6 (V): CB 33.026 33.026 31.132 1.894 RESID 6 (V): H 7.745 7.745 7.605 0.140 RESID 7 (G): N 108.804 108.804 105.971 2.833 RESID 7 (G): CA 46.727 46.727 45.774 0.953 RESID 7 (G): H 8.205 8.205 8.213 -0.008 RESID 8 (H): N 117.250 117.250 119.406 -2.156 RESID 8 (H): HA 4.572 4.572 4.630 -0.058 RESID 8 (H): CA 57.812 57.812 57.924 -0.112 RESID 8 (H): CB 29.815 29.815 30.988 -1.173 RESID 8 (H): H 8.010 8.010 8.467 -0.457 RESID 9 (L): N 121.323 121.323 118.703 2.620 RESID 9 (L): HA 4.317 4.317 4.490 -0.173 RESID 9 (L): CA 56.899 56.899 55.157 1.742 RESID 9 (L): CB 43.239 43.239 44.044 -0.805 RESID 9 (L): H 8.099 8.099 8.065 0.034 N HA C CA CB H RESID 3 (H): 2.341 0.039 ----- 1.393 -0.764 -0.014 RESID 4 (W): 4.693 -0.111 ----- 1.813 0.729 0.090 RESID 5 (A): 1.282 0.454 ----- -0.156 1.925 0.673 RESID 6 (V): 2.582 0.223 ----- 0.378 1.894 0.140 RESID 7 (G): 2.833 ----- ----- 0.953 ----- -0.008 RESID 8 (H): -2.156 -0.058 ----- -0.112 -1.173 -0.457 RESID 9 (L): 2.620 -0.173 ----- 1.742 -0.805 0.034 DATA CS_STAT_INFO N RMS: 2.812 ppm Count: 7 Average Difference: -2.028 +/- 2.104 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 9 Average Difference: -0.005 +/- 0.209 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: 1.156 ppm Count: 7 Average Difference: -0.859 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 1.232 ppm Count: 7 Average Difference: -0.319 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.314 ppm Count: 7 Average Difference: -0.065 +/- 0.332 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 4.877 -0.068 RESID 2 (N): CB 39.763 39.763 39.341 0.422 RESID 3 (H): N 119.993 119.993 117.401 2.592 RESID 3 (H): HA 4.555 4.555 4.533 0.022 RESID 3 (H): CA 57.812 57.812 56.205 1.607 RESID 3 (H): CB 30.234 30.234 31.149 -0.915 RESID 3 (H): H 8.536 8.536 8.439 0.097 RESID 4 (W): N 121.459 121.459 116.313 5.146 RESID 4 (W): HA 4.567 4.567 4.819 -0.252 RESID 4 (W): CA 59.350 59.350 57.352 1.998 RESID 4 (W): CB 30.085 30.085 29.798 0.287 RESID 4 (W): H 8.051 8.051 8.065 -0.014 RESID 5 (A): N 124.148 124.148 122.855 1.293 RESID 5 (A): HA 4.217 4.217 3.774 0.443 RESID 5 (A): CA 54.560 54.560 54.702 -0.141 RESID 5 (A): CB 19.436 19.436 17.520 1.917 RESID 5 (A): H 8.203 8.203 7.520 0.683 RESID 6 (V): N 117.521 117.521 114.901 2.620 RESID 6 (V): HA 3.895 3.895 3.671 0.224 RESID 6 (V): CA 65.163 65.163 64.771 0.392 RESID 6 (V): CB 33.026 33.026 31.128 1.898 RESID 6 (V): H 7.745 7.745 7.601 0.144 RESID 7 (G): N 108.804 108.804 105.989 2.815 RESID 7 (G): CA 46.727 46.727 45.770 0.957 RESID 7 (G): H 8.205 8.205 8.206 -0.001 RESID 8 (H): N 117.250 117.250 119.407 -2.157 RESID 8 (H): HA 4.572 4.572 4.622 -0.050 RESID 8 (H): CA 57.812 57.812 57.875 -0.063 RESID 8 (H): CB 29.815 29.815 30.968 -1.153 RESID 8 (H): H 8.010 8.010 8.466 -0.456 RESID 9 (L): N 121.323 121.323 118.557 2.766 RESID 9 (L): HA 4.317 4.317 4.484 -0.167 RESID 9 (L): CA 56.899 56.899 54.972 1.927 RESID 9 (L): CB 43.239 43.239 43.988 -0.749 RESID 9 (L): H 8.099 8.099 8.050 0.049 N HA C CA CB H RESID 3 (H): 2.592 0.022 ----- 1.607 -0.915 0.097 RESID 4 (W): 5.146 -0.252 ----- 1.998 0.287 -0.014 RESID 5 (A): 1.293 0.443 ----- -0.141 1.917 0.683 RESID 6 (V): 2.620 0.224 ----- 0.392 1.898 0.144 RESID 7 (G): 2.815 ----- ----- 0.957 ----- -0.001 RESID 8 (H): -2.157 -0.050 ----- -0.063 -1.153 -0.456 RESID 9 (L): 2.766 -0.167 ----- 1.927 -0.749 0.049 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 7 Average Difference: -2.154 +/- 2.217 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 9 Average Difference: 0.017 +/- 0.221 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: 1.275 ppm Count: 7 Average Difference: -0.954 +/- 0.914 ppm DATA CS_STAT_INFO CB RMS: 1.211 ppm Count: 7 Average Difference: -0.244 +/- 1.281 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 7 Average Difference: -0.072 +/- 0.334 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.324 -0.515 RESID 2 (N): CB 39.763 39.763 40.438 -0.675 RESID 3 (H): N 119.993 119.993 118.859 1.134 RESID 3 (H): HA 4.555 4.555 4.592 -0.037 RESID 3 (H): CA 57.812 57.812 55.834 1.978 RESID 3 (H): CB 30.234 30.234 30.727 -0.494 RESID 3 (H): H 8.536 8.536 8.548 -0.012 RESID 4 (W): N 121.459 121.459 116.762 4.697 RESID 4 (W): HA 4.567 4.567 4.674 -0.107 RESID 4 (W): CA 59.350 59.350 57.484 1.866 RESID 4 (W): CB 30.085 30.085 29.377 0.708 RESID 4 (W): H 8.051 8.051 7.930 0.121 RESID 5 (A): N 124.148 124.148 122.887 1.261 RESID 5 (A): HA 4.217 4.217 3.766 0.451 RESID 5 (A): CA 54.560 54.560 54.713 -0.153 RESID 5 (A): CB 19.436 19.436 17.527 1.909 RESID 5 (A): H 8.203 8.203 7.536 0.667 RESID 6 (V): N 117.521 117.521 114.864 2.657 RESID 6 (V): HA 3.895 3.895 3.673 0.222 RESID 6 (V): CA 65.163 65.163 64.771 0.392 RESID 6 (V): CB 33.026 33.026 31.131 1.895 RESID 6 (V): H 7.745 7.745 7.600 0.145 RESID 7 (G): N 108.804 108.804 105.992 2.812 RESID 7 (G): CA 46.727 46.727 45.778 0.950 RESID 7 (G): H 8.205 8.205 8.216 -0.011 RESID 8 (H): N 117.250 117.250 119.415 -2.165 RESID 8 (H): HA 4.572 4.572 4.623 -0.051 RESID 8 (H): CA 57.812 57.812 57.935 -0.123 RESID 8 (H): CB 29.815 29.815 30.985 -1.170 RESID 8 (H): H 8.010 8.010 8.474 -0.464 RESID 9 (L): N 121.323 121.323 118.567 2.756 RESID 9 (L): HA 4.317 4.317 4.479 -0.162 RESID 9 (L): CA 56.899 56.899 54.946 1.953 RESID 9 (L): CB 43.239 43.239 43.893 -0.654 RESID 9 (L): H 8.099 8.099 8.057 0.042 N HA C CA CB H RESID 3 (H): 1.134 -0.037 ----- 1.978 -0.494 -0.012 RESID 4 (W): 4.697 -0.107 ----- 1.866 0.708 0.121 RESID 5 (A): 1.261 0.451 ----- -0.153 1.909 0.667 RESID 6 (V): 2.657 0.222 ----- 0.392 1.895 0.145 RESID 7 (G): 2.812 ----- ----- 0.950 ----- -0.011 RESID 8 (H): -2.165 -0.051 ----- -0.123 -1.170 -0.464 RESID 9 (L): 2.756 -0.162 ----- 1.953 -0.654 0.042 DATA CS_STAT_INFO N RMS: 2.730 ppm Count: 7 Average Difference: -1.879 +/- 2.140 ppm DATA CS_STAT_INFO HA RMS: 0.272 ppm Count: 9 Average Difference: 0.074 +/- 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: 1.326 ppm Count: 7 Average Difference: -0.980 +/- 0.964 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 7 Average Difference: -0.217 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 7 Average Difference: -0.070 +/- 0.333 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.221 -0.412 RESID 2 (N): CB 39.763 39.763 40.997 -1.234 RESID 3 (H): N 119.993 119.993 119.384 0.609 RESID 3 (H): HA 4.555 4.555 4.602 -0.047 RESID 3 (H): CA 57.812 57.812 55.797 2.015 RESID 3 (H): CB 30.234 30.234 30.679 -0.445 RESID 3 (H): H 8.536 8.536 8.538 -0.002 RESID 4 (W): N 121.459 121.459 116.914 4.545 RESID 4 (W): HA 4.567 4.567 4.665 -0.098 RESID 4 (W): CA 59.350 59.350 57.461 1.889 RESID 4 (W): CB 30.085 30.085 29.340 0.745 RESID 4 (W): H 8.051 8.051 7.952 0.099 RESID 5 (A): N 124.148 124.148 122.825 1.323 RESID 5 (A): HA 4.217 4.217 3.782 0.435 RESID 5 (A): CA 54.560 54.560 54.777 -0.217 RESID 5 (A): CB 19.436 19.436 17.464 1.972 RESID 5 (A): H 8.203 8.203 7.540 0.663 RESID 6 (V): N 117.521 117.521 114.352 3.169 RESID 6 (V): HA 3.895 3.895 3.700 0.195 RESID 6 (V): CA 65.163 65.163 65.037 0.126 RESID 6 (V): CB 33.026 33.026 30.571 2.455 RESID 6 (V): H 7.745 7.745 7.676 0.069 RESID 7 (G): N 108.804 108.804 106.541 2.263 RESID 7 (G): CA 46.727 46.727 45.524 1.203 RESID 7 (G): H 8.205 8.205 8.312 -0.107 RESID 8 (H): N 117.250 117.250 119.411 -2.161 RESID 8 (H): HA 4.572 4.572 4.626 -0.054 RESID 8 (H): CA 57.812 57.812 57.925 -0.113 RESID 8 (H): CB 29.815 29.815 30.980 -1.165 RESID 8 (H): H 8.010 8.010 8.466 -0.456 RESID 9 (L): N 121.323 121.323 118.495 2.828 RESID 9 (L): HA 4.317 4.317 4.503 -0.186 RESID 9 (L): CA 56.899 56.899 55.068 1.831 RESID 9 (L): CB 43.239 43.239 44.117 -0.878 RESID 9 (L): H 8.099 8.099 8.042 0.057 N HA C CA CB H RESID 3 (H): 0.609 -0.047 ----- 2.015 -0.445 -0.002 RESID 4 (W): 4.545 -0.098 ----- 1.889 0.745 0.099 RESID 5 (A): 1.323 0.435 ----- -0.217 1.972 0.663 RESID 6 (V): 3.169 0.195 ----- 0.126 2.455 0.069 RESID 7 (G): 2.263 ----- ----- 1.203 ----- -0.107 RESID 8 (H): -2.161 -0.054 ----- -0.113 -1.165 -0.456 RESID 9 (L): 2.828 -0.186 ----- 1.831 -0.878 0.057 DATA CS_STAT_INFO N RMS: 2.689 ppm Count: 7 Average Difference: -1.797 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.229 ppm Count: 9 Average Difference: 0.043 +/- 0.238 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: 1.336 ppm Count: 7 Average Difference: -0.962 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 7 Average Difference: -0.207 +/- 1.528 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 7 Average Difference: -0.046 +/- 0.332 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.268 -0.459 RESID 2 (N): CB 39.763 39.763 40.254 -0.491 RESID 3 (H): N 119.993 119.993 119.496 0.497 RESID 3 (H): HA 4.555 4.555 4.667 -0.112 RESID 3 (H): CA 57.812 57.812 55.770 2.042 RESID 3 (H): CB 30.234 30.234 30.593 -0.359 RESID 3 (H): H 8.536 8.536 8.563 -0.027 RESID 4 (W): N 121.459 121.459 116.889 4.570 RESID 4 (W): HA 4.567 4.567 4.665 -0.098 RESID 4 (W): CA 59.350 59.350 57.450 1.899 RESID 4 (W): CB 30.085 30.085 29.343 0.742 RESID 4 (W): H 8.051 8.051 7.927 0.124 RESID 5 (A): N 124.148 124.148 122.854 1.294 RESID 5 (A): HA 4.217 4.217 3.764 0.453 RESID 5 (A): CA 54.560 54.560 54.715 -0.155 RESID 5 (A): CB 19.436 19.436 17.521 1.915 RESID 5 (A): H 8.203 8.203 7.523 0.680 RESID 6 (V): N 117.521 117.521 114.991 2.530 RESID 6 (V): HA 3.895 3.895 3.675 0.220 RESID 6 (V): CA 65.163 65.163 64.800 0.363 RESID 6 (V): CB 33.026 33.026 31.134 1.892 RESID 6 (V): H 7.745 7.745 7.612 0.133 RESID 7 (G): N 108.804 108.804 105.947 2.857 RESID 7 (G): CA 46.727 46.727 45.771 0.956 RESID 7 (G): H 8.205 8.205 8.210 -0.005 RESID 8 (H): N 117.250 117.250 119.405 -2.155 RESID 8 (H): HA 4.572 4.572 4.635 -0.063 RESID 8 (H): CA 57.812 57.812 57.931 -0.119 RESID 8 (H): CB 29.815 29.815 30.994 -1.179 RESID 8 (H): H 8.010 8.010 8.471 -0.461 RESID 9 (L): N 121.323 121.323 118.710 2.613 RESID 9 (L): HA 4.317 4.317 4.486 -0.169 RESID 9 (L): CA 56.899 56.899 55.190 1.709 RESID 9 (L): CB 43.239 43.239 44.067 -0.828 RESID 9 (L): H 8.099 8.099 8.066 0.033 N HA C CA CB H RESID 3 (H): 0.497 -0.112 ----- 2.042 -0.359 -0.027 RESID 4 (W): 4.570 -0.098 ----- 1.899 0.742 0.124 RESID 5 (A): 1.294 0.453 ----- -0.155 1.915 0.680 RESID 6 (V): 2.530 0.220 ----- 0.363 1.892 0.133 RESID 7 (G): 2.857 ----- ----- 0.956 ----- -0.005 RESID 8 (H): -2.155 -0.063 ----- -0.119 -1.179 -0.461 RESID 9 (L): 2.613 -0.169 ----- 1.709 -0.828 0.033 DATA CS_STAT_INFO N RMS: 2.641 ppm Count: 7 Average Difference: -1.744 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 9 Average Difference: 0.059 +/- 0.258 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: 1.297 ppm Count: 7 Average Difference: -0.956 +/- 0.947 ppm DATA CS_STAT_INFO CB RMS: 1.209 ppm Count: 7 Average Difference: -0.242 +/- 1.280 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 7 Average Difference: -0.068 +/- 0.336 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 4.896 -0.087 RESID 2 (N): CB 39.763 39.763 39.313 0.450 RESID 3 (H): N 119.993 119.993 117.414 2.579 RESID 3 (H): HA 4.555 4.555 4.518 0.037 RESID 3 (H): CA 57.812 57.812 56.343 1.469 RESID 3 (H): CB 30.234 30.234 31.091 -0.858 RESID 3 (H): H 8.536 8.536 8.461 0.075 RESID 4 (W): N 121.459 121.459 116.764 4.695 RESID 4 (W): HA 4.567 4.567 4.675 -0.108 RESID 4 (W): CA 59.350 59.350 57.541 1.809 RESID 4 (W): CB 30.085 30.085 29.346 0.739 RESID 4 (W): H 8.051 8.051 7.966 0.085 RESID 5 (A): N 124.148 124.148 122.864 1.284 RESID 5 (A): HA 4.217 4.217 3.773 0.444 RESID 5 (A): CA 54.560 54.560 54.710 -0.150 RESID 5 (A): CB 19.436 19.436 17.509 1.927 RESID 5 (A): H 8.203 8.203 7.519 0.684 RESID 6 (V): N 117.521 117.521 114.925 2.596 RESID 6 (V): HA 3.895 3.895 3.671 0.224 RESID 6 (V): CA 65.163 65.163 64.780 0.383 RESID 6 (V): CB 33.026 33.026 31.127 1.899 RESID 6 (V): H 7.745 7.745 7.602 0.143 RESID 7 (G): N 108.804 108.804 105.985 2.819 RESID 7 (G): CA 46.727 46.727 45.772 0.955 RESID 7 (G): H 8.205 8.205 8.209 -0.004 RESID 8 (H): N 117.250 117.250 119.409 -2.159 RESID 8 (H): HA 4.572 4.572 4.624 -0.052 RESID 8 (H): CA 57.812 57.812 57.896 -0.084 RESID 8 (H): CB 29.815 29.815 30.976 -1.161 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.727 2.596 RESID 9 (L): HA 4.317 4.317 4.485 -0.168 RESID 9 (L): CA 56.899 56.899 55.129 1.770 RESID 9 (L): CB 43.239 43.239 43.999 -0.760 RESID 9 (L): H 8.099 8.099 8.068 0.031 N HA C CA CB H RESID 3 (H): 2.579 0.037 ----- 1.469 -0.858 0.075 RESID 4 (W): 4.695 -0.108 ----- 1.809 0.739 0.085 RESID 5 (A): 1.284 0.444 ----- -0.150 1.927 0.684 RESID 6 (V): 2.596 0.224 ----- 0.383 1.899 0.143 RESID 7 (G): 2.819 ----- ----- 0.955 ----- -0.004 RESID 8 (H): -2.159 -0.052 ----- -0.084 -1.161 -0.458 RESID 9 (L): 2.596 -0.168 ----- 1.770 -0.760 0.031 DATA CS_STAT_INFO N RMS: 2.839 ppm Count: 7 Average Difference: -2.059 +/- 2.112 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 9 Average Difference: 0.001 +/- 0.208 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: 1.174 ppm Count: 7 Average Difference: -0.879 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 1.238 ppm Count: 7 Average Difference: -0.320 +/- 1.292 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 7 Average Difference: -0.080 +/- 0.334 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 4.858 -0.049 RESID 2 (N): CB 39.763 39.763 39.339 0.424 RESID 3 (H): N 119.993 119.993 117.487 2.506 RESID 3 (H): HA 4.555 4.555 4.518 0.037 RESID 3 (H): CA 57.812 57.812 56.371 1.441 RESID 3 (H): CB 30.234 30.234 30.998 -0.764 RESID 3 (H): H 8.536 8.536 8.463 0.073 RESID 4 (W): N 121.459 121.459 116.796 4.663 RESID 4 (W): HA 4.567 4.567 4.671 -0.104 RESID 4 (W): CA 59.350 59.350 57.526 1.824 RESID 4 (W): CB 30.085 30.085 29.328 0.757 RESID 4 (W): H 8.051 8.051 7.938 0.113 RESID 5 (A): N 124.148 124.148 122.860 1.288 RESID 5 (A): HA 4.217 4.217 3.765 0.452 RESID 5 (A): CA 54.560 54.560 54.712 -0.152 RESID 5 (A): CB 19.436 19.436 17.516 1.920 RESID 5 (A): H 8.203 8.203 7.523 0.680 RESID 6 (V): N 117.521 117.521 114.974 2.547 RESID 6 (V): HA 3.895 3.895 3.674 0.221 RESID 6 (V): CA 65.163 65.163 64.790 0.373 RESID 6 (V): CB 33.026 33.026 31.134 1.892 RESID 6 (V): H 7.745 7.745 7.610 0.135 RESID 7 (G): N 108.804 108.804 105.947 2.857 RESID 7 (G): CA 46.727 46.727 45.770 0.957 RESID 7 (G): H 8.205 8.205 8.210 -0.005 RESID 8 (H): N 117.250 117.250 119.402 -2.152 RESID 8 (H): HA 4.572 4.572 4.635 -0.063 RESID 8 (H): CA 57.812 57.812 57.928 -0.116 RESID 8 (H): CB 29.815 29.815 30.997 -1.182 RESID 8 (H): H 8.010 8.010 8.469 -0.459 RESID 9 (L): N 121.323 121.323 118.525 2.798 RESID 9 (L): HA 4.317 4.317 4.495 -0.178 RESID 9 (L): CA 56.899 56.899 55.087 1.812 RESID 9 (L): CB 43.239 43.239 44.114 -0.875 RESID 9 (L): H 8.099 8.099 8.045 0.054 N HA C CA CB H RESID 3 (H): 2.506 0.037 ----- 1.441 -0.764 0.073 RESID 4 (W): 4.663 -0.104 ----- 1.824 0.757 0.113 RESID 5 (A): 1.288 0.452 ----- -0.152 1.920 0.680 RESID 6 (V): 2.547 0.221 ----- 0.373 1.892 0.135 RESID 7 (G): 2.857 ----- ----- 0.957 ----- -0.005 RESID 8 (H): -2.152 -0.063 ----- -0.116 -1.182 -0.459 RESID 9 (L): 2.798 -0.178 ----- 1.812 -0.875 0.054 DATA CS_STAT_INFO N RMS: 2.848 ppm Count: 7 Average Difference: -2.072 +/- 2.111 ppm DATA CS_STAT_INFO HA RMS: 0.197 ppm Count: 9 Average Difference: -0.002 +/- 0.209 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: 1.182 ppm Count: 7 Average Difference: -0.877 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 1.240 ppm Count: 7 Average Difference: -0.310 +/- 1.297 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 7 Average Difference: -0.084 +/- 0.332 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.111 -0.302 RESID 2 (N): CB 39.763 39.763 40.168 -0.405 RESID 3 (H): N 119.993 119.993 118.952 1.041 RESID 3 (H): HA 4.555 4.555 4.579 -0.024 RESID 3 (H): CA 57.812 57.812 55.756 2.056 RESID 3 (H): CB 30.234 30.234 30.719 -0.485 RESID 3 (H): H 8.536 8.536 8.523 0.013 RESID 4 (W): N 121.459 121.459 116.847 4.612 RESID 4 (W): HA 4.567 4.567 4.668 -0.101 RESID 4 (W): CA 59.350 59.350 57.488 1.862 RESID 4 (W): CB 30.085 30.085 29.349 0.736 RESID 4 (W): H 8.051 8.051 7.934 0.117 RESID 5 (A): N 124.148 124.148 122.820 1.328 RESID 5 (A): HA 4.217 4.217 3.797 0.420 RESID 5 (A): CA 54.560 54.560 54.785 -0.225 RESID 5 (A): CB 19.436 19.436 17.464 1.972 RESID 5 (A): H 8.203 8.203 7.540 0.663 RESID 6 (V): N 117.521 117.521 114.258 3.263 RESID 6 (V): HA 3.895 3.895 3.671 0.224 RESID 6 (V): CA 65.163 65.163 64.755 0.408 RESID 6 (V): CB 33.026 33.026 30.723 2.303 RESID 6 (V): H 7.745 7.745 7.769 -0.024 RESID 7 (G): N 108.804 108.804 106.513 2.291 RESID 7 (G): CA 46.727 46.727 45.523 1.204 RESID 7 (G): H 8.205 8.205 8.309 -0.104 RESID 8 (H): N 117.250 117.250 119.406 -2.156 RESID 8 (H): HA 4.572 4.572 4.626 -0.054 RESID 8 (H): CA 57.812 57.812 57.892 -0.080 RESID 8 (H): CB 29.815 29.815 30.975 -1.160 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.550 2.773 RESID 9 (L): HA 4.317 4.317 4.492 -0.175 RESID 9 (L): CA 56.899 56.899 55.066 1.833 RESID 9 (L): CB 43.239 43.239 44.079 -0.840 RESID 9 (L): H 8.099 8.099 8.049 0.050 N HA C CA CB H RESID 3 (H): 1.041 -0.024 ----- 2.056 -0.485 0.013 RESID 4 (W): 4.612 -0.101 ----- 1.862 0.736 0.117 RESID 5 (A): 1.328 0.420 ----- -0.225 1.972 0.663 RESID 6 (V): 3.263 0.224 ----- 0.408 2.303 -0.024 RESID 7 (G): 2.291 ----- ----- 1.204 ----- -0.104 RESID 8 (H): -2.156 -0.054 ----- -0.080 -1.160 -0.458 RESID 9 (L): 2.773 -0.175 ----- 1.833 -0.840 0.050 DATA CS_STAT_INFO N RMS: 2.735 ppm Count: 7 Average Difference: -1.879 +/- 2.146 ppm DATA CS_STAT_INFO HA RMS: 0.207 ppm Count: 9 Average Difference: 0.025 +/- 0.218 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: 1.349 ppm Count: 7 Average Difference: -1.008 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.319 ppm Count: 7 Average Difference: -0.303 +/- 1.387 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 7 Average Difference: -0.037 +/- 0.334 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.339 -0.530 RESID 2 (N): CB 39.763 39.763 40.324 -0.561 RESID 3 (H): N 119.993 119.993 118.969 1.024 RESID 3 (H): HA 4.555 4.555 4.612 -0.057 RESID 3 (H): CA 57.812 57.812 55.776 2.036 RESID 3 (H): CB 30.234 30.234 30.740 -0.506 RESID 3 (H): H 8.536 8.536 8.550 -0.014 RESID 4 (W): N 121.459 121.459 116.862 4.597 RESID 4 (W): HA 4.567 4.567 4.671 -0.104 RESID 4 (W): CA 59.350 59.350 57.479 1.871 RESID 4 (W): CB 30.085 30.085 29.345 0.740 RESID 4 (W): H 8.051 8.051 7.943 0.108 RESID 5 (A): N 124.148 124.148 122.873 1.275 RESID 5 (A): HA 4.217 4.217 3.761 0.456 RESID 5 (A): CA 54.560 54.560 54.703 -0.143 RESID 5 (A): CB 19.436 19.436 17.524 1.912 RESID 5 (A): H 8.203 8.203 7.520 0.683 RESID 6 (V): N 117.521 117.521 114.902 2.619 RESID 6 (V): HA 3.895 3.895 3.673 0.222 RESID 6 (V): CA 65.163 65.163 64.770 0.393 RESID 6 (V): CB 33.026 33.026 31.132 1.894 RESID 6 (V): H 7.745 7.745 7.604 0.141 RESID 7 (G): N 108.804 108.804 105.959 2.845 RESID 7 (G): CA 46.727 46.727 45.770 0.957 RESID 7 (G): H 8.205 8.205 8.218 -0.013 RESID 8 (H): N 117.250 117.250 119.402 -2.152 RESID 8 (H): HA 4.572 4.572 4.636 -0.064 RESID 8 (H): CA 57.812 57.812 57.919 -0.107 RESID 8 (H): CB 29.815 29.815 30.999 -1.184 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.562 2.761 RESID 9 (L): HA 4.317 4.317 4.484 -0.167 RESID 9 (L): CA 56.899 56.899 54.968 1.931 RESID 9 (L): CB 43.239 43.239 43.956 -0.717 RESID 9 (L): H 8.099 8.099 8.049 0.050 N HA C CA CB H RESID 3 (H): 1.024 -0.057 ----- 2.036 -0.506 -0.014 RESID 4 (W): 4.597 -0.104 ----- 1.871 0.740 0.108 RESID 5 (A): 1.275 0.456 ----- -0.143 1.912 0.683 RESID 6 (V): 2.619 0.222 ----- 0.393 1.894 0.141 RESID 7 (G): 2.845 ----- ----- 0.957 ----- -0.013 RESID 8 (H): -2.152 -0.064 ----- -0.107 -1.184 -0.458 RESID 9 (L): 2.761 -0.167 ----- 1.931 -0.717 0.050 DATA CS_STAT_INFO N RMS: 2.700 ppm Count: 7 Average Difference: -1.853 +/- 2.121 ppm DATA CS_STAT_INFO HA RMS: 0.265 ppm Count: 9 Average Difference: 0.061 +/- 0.273 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: 1.335 ppm Count: 7 Average Difference: -0.991 +/- 0.966 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 7 Average Difference: -0.226 +/- 1.286 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 7 Average Difference: -0.071 +/- 0.335 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.220 -0.411 RESID 2 (N): CB 39.763 39.763 40.941 -1.178 RESID 3 (H): N 119.993 119.993 119.325 0.668 RESID 3 (H): HA 4.555 4.555 4.600 -0.045 RESID 3 (H): CA 57.812 57.812 55.801 2.011 RESID 3 (H): CB 30.234 30.234 30.694 -0.460 RESID 3 (H): H 8.536 8.536 8.536 -0.000 RESID 4 (W): N 121.459 121.459 116.862 4.597 RESID 4 (W): HA 4.567 4.567 4.667 -0.100 RESID 4 (W): CA 59.350 59.350 57.470 1.880 RESID 4 (W): CB 30.085 30.085 29.351 0.734 RESID 4 (W): H 8.051 8.051 7.922 0.129 RESID 5 (A): N 124.148 124.148 122.859 1.289 RESID 5 (A): HA 4.217 4.217 3.770 0.447 RESID 5 (A): CA 54.560 54.560 54.711 -0.151 RESID 5 (A): CB 19.436 19.436 17.522 1.914 RESID 5 (A): H 8.203 8.203 7.522 0.681 RESID 6 (V): N 117.521 117.521 114.964 2.557 RESID 6 (V): HA 3.895 3.895 3.674 0.221 RESID 6 (V): CA 65.163 65.163 64.787 0.376 RESID 6 (V): CB 33.026 33.026 31.132 1.894 RESID 6 (V): H 7.745 7.745 7.609 0.136 RESID 7 (G): N 108.804 108.804 105.970 2.834 RESID 7 (G): CA 46.727 46.727 45.770 0.957 RESID 7 (G): H 8.205 8.205 8.208 -0.003 RESID 8 (H): N 117.250 117.250 119.406 -2.156 RESID 8 (H): HA 4.572 4.572 4.628 -0.056 RESID 8 (H): CA 57.812 57.812 57.911 -0.099 RESID 8 (H): CB 29.815 29.815 30.984 -1.169 RESID 8 (H): H 8.010 8.010 8.469 -0.459 RESID 9 (L): N 121.323 121.323 118.571 2.752 RESID 9 (L): HA 4.317 4.317 4.481 -0.164 RESID 9 (L): CA 56.899 56.899 55.036 1.863 RESID 9 (L): CB 43.239 43.239 44.010 -0.771 RESID 9 (L): H 8.099 8.099 8.050 0.049 N HA C CA CB H RESID 3 (H): 0.668 -0.045 ----- 2.011 -0.460 -0.000 RESID 4 (W): 4.597 -0.100 ----- 1.880 0.734 0.129 RESID 5 (A): 1.289 0.447 ----- -0.151 1.914 0.681 RESID 6 (V): 2.557 0.221 ----- 0.376 1.894 0.136 RESID 7 (G): 2.834 ----- ----- 0.957 ----- -0.003 RESID 8 (H): -2.156 -0.056 ----- -0.099 -1.169 -0.459 RESID 9 (L): 2.752 -0.164 ----- 1.863 -0.771 0.049 DATA CS_STAT_INFO N RMS: 2.673 ppm Count: 7 Average Difference: -1.792 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.237 ppm Count: 9 Average Difference: 0.046 +/- 0.247 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: 1.317 ppm Count: 7 Average Difference: -0.977 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.273 ppm Count: 7 Average Difference: -0.137 +/- 1.367 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 7 Average Difference: -0.076 +/- 0.334 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.162 -0.353 RESID 2 (N): CB 39.763 39.763 40.375 -0.612 RESID 3 (H): N 119.993 119.993 119.087 0.906 RESID 3 (H): HA 4.555 4.555 4.586 -0.031 RESID 3 (H): CA 57.812 57.812 55.834 1.978 RESID 3 (H): CB 30.234 30.234 30.704 -0.470 RESID 3 (H): H 8.536 8.536 8.522 0.014 RESID 4 (W): N 121.459 121.459 116.853 4.606 RESID 4 (W): HA 4.567 4.567 4.669 -0.102 RESID 4 (W): CA 59.350 59.350 57.483 1.867 RESID 4 (W): CB 30.085 30.085 29.337 0.748 RESID 4 (W): H 8.051 8.051 7.951 0.100 RESID 5 (A): N 124.148 124.148 122.860 1.288 RESID 5 (A): HA 4.217 4.217 3.764 0.453 RESID 5 (A): CA 54.560 54.560 54.710 -0.150 RESID 5 (A): CB 19.436 19.436 17.516 1.920 RESID 5 (A): H 8.203 8.203 7.522 0.681 RESID 6 (V): N 117.521 117.521 114.978 2.543 RESID 6 (V): HA 3.895 3.895 3.674 0.221 RESID 6 (V): CA 65.163 65.163 64.791 0.372 RESID 6 (V): CB 33.026 33.026 31.132 1.894 RESID 6 (V): H 7.745 7.745 7.610 0.135 RESID 7 (G): N 108.804 108.804 105.953 2.851 RESID 7 (G): CA 46.727 46.727 45.770 0.957 RESID 7 (G): H 8.205 8.205 8.213 -0.008 RESID 8 (H): N 117.250 117.250 119.401 -2.151 RESID 8 (H): HA 4.572 4.572 4.634 -0.062 RESID 8 (H): CA 57.812 57.812 57.925 -0.113 RESID 8 (H): CB 29.815 29.815 30.997 -1.182 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.715 2.608 RESID 9 (L): HA 4.317 4.317 4.486 -0.169 RESID 9 (L): CA 56.899 56.899 55.187 1.712 RESID 9 (L): CB 43.239 43.239 44.061 -0.822 RESID 9 (L): H 8.099 8.099 8.068 0.031 N HA C CA CB H RESID 3 (H): 0.906 -0.031 ----- 1.978 -0.470 0.014 RESID 4 (W): 4.606 -0.102 ----- 1.867 0.748 0.100 RESID 5 (A): 1.288 0.453 ----- -0.150 1.920 0.681 RESID 6 (V): 2.543 0.221 ----- 0.372 1.894 0.135 RESID 7 (G): 2.851 ----- ----- 0.957 ----- -0.008 RESID 8 (H): -2.151 -0.062 ----- -0.113 -1.182 -0.458 RESID 9 (L): 2.608 -0.169 ----- 1.712 -0.822 0.031 DATA CS_STAT_INFO N RMS: 2.665 ppm Count: 7 Average Difference: -1.807 +/- 2.116 ppm DATA CS_STAT_INFO HA RMS: 0.228 ppm Count: 9 Average Difference: 0.039 +/- 0.239 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: 1.277 ppm Count: 7 Average Difference: -0.946 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 1.225 ppm Count: 7 Average Difference: -0.211 +/- 1.303 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 7 Average Difference: -0.071 +/- 0.334 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.368 -0.559 RESID 2 (N): CB 39.763 39.763 40.097 -0.334 RESID 3 (H): N 119.993 119.993 119.002 0.991 RESID 3 (H): HA 4.555 4.555 4.629 -0.074 RESID 3 (H): CA 57.812 57.812 55.759 2.053 RESID 3 (H): CB 30.234 30.234 30.756 -0.522 RESID 3 (H): H 8.536 8.536 8.545 -0.009 RESID 4 (W): N 121.459 121.459 116.892 4.567 RESID 4 (W): HA 4.567 4.567 4.665 -0.098 RESID 4 (W): CA 59.350 59.350 57.465 1.885 RESID 4 (W): CB 30.085 30.085 29.343 0.742 RESID 4 (W): H 8.051 8.051 7.942 0.109 RESID 5 (A): N 124.148 124.148 122.849 1.299 RESID 5 (A): HA 4.217 4.217 3.765 0.452 RESID 5 (A): CA 54.560 54.560 54.704 -0.144 RESID 5 (A): CB 19.436 19.436 17.520 1.916 RESID 5 (A): H 8.203 8.203 7.522 0.681 RESID 6 (V): N 117.521 117.521 114.944 2.577 RESID 6 (V): HA 3.895 3.895 3.673 0.222 RESID 6 (V): CA 65.163 65.163 64.782 0.381 RESID 6 (V): CB 33.026 33.026 31.131 1.895 RESID 6 (V): H 7.745 7.745 7.608 0.137 RESID 7 (G): N 108.804 108.804 105.979 2.825 RESID 7 (G): CA 46.727 46.727 45.772 0.955 RESID 7 (G): H 8.205 8.205 8.212 -0.007 RESID 8 (H): N 117.250 117.250 119.408 -2.158 RESID 8 (H): HA 4.572 4.572 4.628 -0.056 RESID 8 (H): CA 57.812 57.812 57.927 -0.115 RESID 8 (H): CB 29.815 29.815 30.985 -1.170 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.549 2.774 RESID 9 (L): HA 4.317 4.317 4.486 -0.169 RESID 9 (L): CA 56.899 56.899 55.009 1.890 RESID 9 (L): CB 43.239 43.239 44.014 -0.775 RESID 9 (L): H 8.099 8.099 8.043 0.056 N HA C CA CB H RESID 3 (H): 0.991 -0.074 ----- 2.053 -0.522 -0.009 RESID 4 (W): 4.567 -0.098 ----- 1.885 0.742 0.109 RESID 5 (A): 1.299 0.452 ----- -0.144 1.916 0.681 RESID 6 (V): 2.577 0.222 ----- 0.381 1.895 0.137 RESID 7 (G): 2.825 ----- ----- 0.955 ----- -0.007 RESID 8 (H): -2.158 -0.056 ----- -0.115 -1.170 -0.458 RESID 9 (L): 2.774 -0.169 ----- 1.890 -0.775 0.056 DATA CS_STAT_INFO N RMS: 2.686 ppm Count: 7 Average Difference: -1.839 +/- 2.114 ppm DATA CS_STAT_INFO HA RMS: 0.271 ppm Count: 9 Average Difference: 0.065 +/- 0.279 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: 1.333 ppm Count: 7 Average Difference: -0.986 +/- 0.968 ppm DATA CS_STAT_INFO CB RMS: 1.205 ppm Count: 7 Average Difference: -0.250 +/- 1.273 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 7 Average Difference: -0.073 +/- 0.334 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.297 -0.488 RESID 2 (N): CB 39.763 39.763 40.175 -0.412 RESID 3 (H): N 119.993 119.993 118.870 1.123 RESID 3 (H): HA 4.555 4.555 4.603 -0.048 RESID 3 (H): CA 57.812 57.812 55.768 2.044 RESID 3 (H): CB 30.234 30.234 30.745 -0.511 RESID 3 (H): H 8.536 8.536 8.548 -0.012 RESID 4 (W): N 121.459 121.459 116.837 4.622 RESID 4 (W): HA 4.567 4.567 4.670 -0.103 RESID 4 (W): CA 59.350 59.350 57.476 1.874 RESID 4 (W): CB 30.085 30.085 29.344 0.741 RESID 4 (W): H 8.051 8.051 7.930 0.121 RESID 5 (A): N 124.148 124.148 122.863 1.285 RESID 5 (A): HA 4.217 4.217 3.764 0.454 RESID 5 (A): CA 54.560 54.560 54.717 -0.157 RESID 5 (A): CB 19.436 19.436 17.521 1.915 RESID 5 (A): H 8.203 8.203 7.525 0.678 RESID 6 (V): N 117.521 117.521 114.967 2.554 RESID 6 (V): HA 3.895 3.895 3.675 0.220 RESID 6 (V): CA 65.163 65.163 64.790 0.373 RESID 6 (V): CB 33.026 33.026 31.134 1.892 RESID 6 (V): H 7.745 7.745 7.609 0.136 RESID 7 (G): N 108.804 108.804 105.961 2.843 RESID 7 (G): CA 46.727 46.727 45.771 0.956 RESID 7 (G): H 8.205 8.205 8.216 -0.011 RESID 8 (H): N 117.250 117.250 119.407 -2.157 RESID 8 (H): HA 4.572 4.572 4.632 -0.060 RESID 8 (H): CA 57.812 57.812 57.932 -0.120 RESID 8 (H): CB 29.815 29.815 30.993 -1.178 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.704 2.619 RESID 9 (L): HA 4.317 4.317 4.488 -0.171 RESID 9 (L): CA 56.899 56.899 55.179 1.720 RESID 9 (L): CB 43.239 43.239 44.057 -0.818 RESID 9 (L): H 8.099 8.099 8.066 0.033 N HA C CA CB H RESID 3 (H): 1.123 -0.048 ----- 2.044 -0.511 -0.012 RESID 4 (W): 4.622 -0.103 ----- 1.874 0.741 0.121 RESID 5 (A): 1.285 0.454 ----- -0.157 1.915 0.678 RESID 6 (V): 2.554 0.220 ----- 0.373 1.892 0.136 RESID 7 (G): 2.843 ----- ----- 0.956 ----- -0.011 RESID 8 (H): -2.157 -0.060 ----- -0.120 -1.178 -0.458 RESID 9 (L): 2.619 -0.171 ----- 1.720 -0.818 0.033 DATA CS_STAT_INFO N RMS: 2.683 ppm Count: 7 Average Difference: -1.841 +/- 2.108 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 9 Average Difference: 0.056 +/- 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: 1.295 ppm Count: 7 Average Difference: -0.956 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.212 ppm Count: 7 Average Difference: -0.233 +/- 1.285 ppm DATA CS_STAT_INFO HN RMS: 0.317 ppm Count: 7 Average Difference: -0.070 +/- 0.334 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.325 -0.516 RESID 2 (N): CB 39.763 39.763 40.197 -0.434 RESID 3 (H): N 119.993 119.993 118.965 1.028 RESID 3 (H): HA 4.555 4.555 4.617 -0.062 RESID 3 (H): CA 57.812 57.812 55.752 2.060 RESID 3 (H): CB 30.234 30.234 30.744 -0.510 RESID 3 (H): H 8.536 8.536 8.547 -0.011 RESID 4 (W): N 121.459 121.459 116.854 4.605 RESID 4 (W): HA 4.567 4.567 4.666 -0.099 RESID 4 (W): CA 59.350 59.350 57.464 1.886 RESID 4 (W): CB 30.085 30.085 29.354 0.731 RESID 4 (W): H 8.051 8.051 7.920 0.131 RESID 5 (A): N 124.148 124.148 122.851 1.297 RESID 5 (A): HA 4.217 4.217 3.769 0.448 RESID 5 (A): CA 54.560 54.560 54.698 -0.138 RESID 5 (A): CB 19.436 19.436 17.527 1.909 RESID 5 (A): H 8.203 8.203 7.523 0.680 RESID 6 (V): N 117.521 117.521 114.924 2.597 RESID 6 (V): HA 3.895 3.895 3.674 0.221 RESID 6 (V): CA 65.163 65.163 64.775 0.388 RESID 6 (V): CB 33.026 33.026 31.130 1.896 RESID 6 (V): H 7.745 7.745 7.606 0.139 RESID 7 (G): N 108.804 108.804 105.986 2.818 RESID 7 (G): CA 46.727 46.727 45.774 0.953 RESID 7 (G): H 8.205 8.205 8.202 0.003 RESID 8 (H): N 117.250 117.250 119.404 -2.154 RESID 8 (H): HA 4.572 4.572 4.626 -0.054 RESID 8 (H): CA 57.812 57.812 57.905 -0.093 RESID 8 (H): CB 29.815 29.815 30.980 -1.165 RESID 8 (H): H 8.010 8.010 8.456 -0.446 RESID 9 (L): N 121.323 121.323 118.520 2.803 RESID 9 (L): HA 4.317 4.317 4.499 -0.182 RESID 9 (L): CA 56.899 56.899 55.056 1.843 RESID 9 (L): CB 43.239 43.239 44.097 -0.858 RESID 9 (L): H 8.099 8.099 8.044 0.055 N HA C CA CB H RESID 3 (H): 1.028 -0.062 ----- 2.060 -0.510 -0.011 RESID 4 (W): 4.605 -0.099 ----- 1.886 0.731 0.131 RESID 5 (A): 1.297 0.448 ----- -0.138 1.909 0.680 RESID 6 (V): 2.597 0.221 ----- 0.388 1.896 0.139 RESID 7 (G): 2.818 ----- ----- 0.953 ----- 0.003 RESID 8 (H): -2.154 -0.054 ----- -0.093 -1.165 -0.446 RESID 9 (L): 2.803 -0.182 ----- 1.843 -0.858 0.055 DATA CS_STAT_INFO N RMS: 2.703 ppm Count: 7 Average Difference: -1.856 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 9 Average Difference: 0.061 +/- 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: 1.325 ppm Count: 7 Average Difference: -0.986 +/- 0.956 ppm DATA CS_STAT_INFO CB RMS: 1.214 ppm Count: 7 Average Difference: -0.224 +/- 1.289 ppm DATA CS_STAT_INFO HN RMS: 0.316 ppm Count: 7 Average Difference: -0.079 +/- 0.331 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.351 -0.542 RESID 2 (N): CB 39.763 39.763 39.881 -0.118 RESID 3 (H): N 119.993 119.993 118.942 1.051 RESID 3 (H): HA 4.555 4.555 4.627 -0.072 RESID 3 (H): CA 57.812 57.812 55.827 1.985 RESID 3 (H): CB 30.234 30.234 30.775 -0.541 RESID 3 (H): H 8.536 8.536 8.535 0.001 RESID 4 (W): N 121.459 121.459 116.840 4.619 RESID 4 (W): HA 4.567 4.567 4.668 -0.101 RESID 4 (W): CA 59.350 59.350 57.462 1.888 RESID 4 (W): CB 30.085 30.085 29.345 0.740 RESID 4 (W): H 8.051 8.051 7.910 0.141 RESID 5 (A): N 124.148 124.148 122.867 1.281 RESID 5 (A): HA 4.217 4.217 3.762 0.455 RESID 5 (A): CA 54.560 54.560 54.700 -0.140 RESID 5 (A): CB 19.436 19.436 17.538 1.899 RESID 5 (A): H 8.203 8.203 7.521 0.682 RESID 6 (V): N 117.521 117.521 114.839 2.682 RESID 6 (V): HA 3.895 3.895 3.673 0.222 RESID 6 (V): CA 65.163 65.163 64.767 0.396 RESID 6 (V): CB 33.026 33.026 31.135 1.891 RESID 6 (V): H 7.745 7.745 7.601 0.144 RESID 7 (G): N 108.804 108.804 105.923 2.881 RESID 7 (G): CA 46.727 46.727 45.772 0.955 RESID 7 (G): H 8.205 8.205 8.215 -0.010 RESID 8 (H): N 117.250 117.250 119.402 -2.152 RESID 8 (H): HA 4.572 4.572 4.636 -0.064 RESID 8 (H): CA 57.812 57.812 57.940 -0.128 RESID 8 (H): CB 29.815 29.815 31.010 -1.195 RESID 8 (H): H 8.010 8.010 8.469 -0.459 RESID 9 (L): N 121.323 121.323 118.562 2.761 RESID 9 (L): HA 4.317 4.317 4.479 -0.162 RESID 9 (L): CA 56.899 56.899 54.939 1.960 RESID 9 (L): CB 43.239 43.239 43.887 -0.648 RESID 9 (L): H 8.099 8.099 8.055 0.044 N HA C CA CB H RESID 3 (H): 1.051 -0.072 ----- 1.985 -0.541 0.001 RESID 4 (W): 4.619 -0.101 ----- 1.888 0.740 0.141 RESID 5 (A): 1.281 0.455 ----- -0.140 1.899 0.682 RESID 6 (V): 2.682 0.222 ----- 0.396 1.891 0.144 RESID 7 (G): 2.881 ----- ----- 0.955 ----- -0.010 RESID 8 (H): -2.152 -0.064 ----- -0.128 -1.195 -0.459 RESID 9 (L): 2.761 -0.162 ----- 1.960 -0.648 0.044 DATA CS_STAT_INFO N RMS: 2.721 ppm Count: 7 Average Difference: -1.875 +/- 2.130 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 9 Average Difference: 0.081 +/- 0.284 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: 1.334 ppm Count: 7 Average Difference: -0.988 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 1.188 ppm Count: 7 Average Difference: -0.290 +/- 1.245 ppm DATA CS_STAT_INFO HN RMS: 0.320 ppm Count: 7 Average Difference: -0.078 +/- 0.336 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.290 -0.481 RESID 2 (N): CB 39.763 39.763 40.426 -0.663 RESID 3 (H): N 119.993 119.993 119.473 0.520 RESID 3 (H): HA 4.555 4.555 4.667 -0.112 RESID 3 (H): CA 57.812 57.812 55.818 1.994 RESID 3 (H): CB 30.234 30.234 30.599 -0.365 RESID 3 (H): H 8.536 8.536 8.559 -0.023 RESID 4 (W): N 121.459 121.459 116.841 4.618 RESID 4 (W): HA 4.567 4.567 4.668 -0.101 RESID 4 (W): CA 59.350 59.350 57.443 1.907 RESID 4 (W): CB 30.085 30.085 29.368 0.717 RESID 4 (W): H 8.051 8.051 7.928 0.123 RESID 5 (A): N 124.148 124.148 122.863 1.285 RESID 5 (A): HA 4.217 4.217 3.769 0.448 RESID 5 (A): CA 54.560 54.560 54.720 -0.160 RESID 5 (A): CB 19.436 19.436 17.518 1.918 RESID 5 (A): H 8.203 8.203 7.534 0.669 RESID 6 (V): N 117.521 117.521 114.988 2.533 RESID 6 (V): HA 3.895 3.895 3.676 0.219 RESID 6 (V): CA 65.163 65.163 64.795 0.368 RESID 6 (V): CB 33.026 33.026 31.133 1.893 RESID 6 (V): H 7.745 7.745 7.611 0.134 RESID 7 (G): N 108.804 108.804 105.948 2.856 RESID 7 (G): CA 46.727 46.727 45.771 0.956 RESID 7 (G): H 8.205 8.205 8.211 -0.006 RESID 8 (H): N 117.250 117.250 119.399 -2.149 RESID 8 (H): HA 4.572 4.572 4.635 -0.063 RESID 8 (H): CA 57.812 57.812 57.917 -0.105 RESID 8 (H): CB 29.815 29.815 30.997 -1.182 RESID 8 (H): H 8.010 8.010 8.467 -0.457 RESID 9 (L): N 121.323 121.323 118.726 2.597 RESID 9 (L): HA 4.317 4.317 4.488 -0.171 RESID 9 (L): CA 56.899 56.899 55.200 1.699 RESID 9 (L): CB 43.239 43.239 44.082 -0.843 RESID 9 (L): H 8.099 8.099 8.066 0.033 N HA C CA CB H RESID 3 (H): 0.520 -0.112 ----- 1.994 -0.365 -0.023 RESID 4 (W): 4.618 -0.101 ----- 1.907 0.717 0.123 RESID 5 (A): 1.285 0.448 ----- -0.160 1.918 0.669 RESID 6 (V): 2.533 0.219 ----- 0.368 1.893 0.134 RESID 7 (G): 2.856 ----- ----- 0.956 ----- -0.006 RESID 8 (H): -2.149 -0.063 ----- -0.105 -1.182 -0.457 RESID 9 (L): 2.597 -0.171 ----- 1.699 -0.843 0.033 DATA CS_STAT_INFO N RMS: 2.651 ppm Count: 7 Average Difference: -1.751 +/- 2.149 ppm DATA CS_STAT_INFO HA RMS: 0.255 ppm Count: 9 Average Difference: 0.063 +/- 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: 1.287 ppm Count: 7 Average Difference: -0.951 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 1.222 ppm Count: 7 Average Difference: -0.211 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.314 ppm Count: 7 Average Difference: -0.068 +/- 0.331 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 4.917 -0.108 RESID 2 (N): CB 39.763 39.763 39.290 0.473 RESID 3 (H): N 119.993 119.993 117.443 2.550 RESID 3 (H): HA 4.555 4.555 4.530 0.025 RESID 3 (H): CA 57.812 57.812 56.230 1.582 RESID 3 (H): CB 30.234 30.234 31.131 -0.897 RESID 3 (H): H 8.536 8.536 8.436 0.100 RESID 4 (W): N 121.459 121.459 116.832 4.627 RESID 4 (W): HA 4.567 4.567 4.668 -0.101 RESID 4 (W): CA 59.350 59.350 57.518 1.832 RESID 4 (W): CB 30.085 30.085 29.327 0.758 RESID 4 (W): H 8.051 8.051 7.929 0.122 RESID 5 (A): N 124.148 124.148 122.846 1.302 RESID 5 (A): HA 4.217 4.217 3.777 0.440 RESID 5 (A): CA 54.560 54.560 54.701 -0.141 RESID 5 (A): CB 19.436 19.436 17.522 1.914 RESID 5 (A): H 8.203 8.203 7.515 0.688 RESID 6 (V): N 117.521 117.521 114.978 2.543 RESID 6 (V): HA 3.895 3.895 3.672 0.223 RESID 6 (V): CA 65.163 65.163 64.789 0.374 RESID 6 (V): CB 33.026 33.026 31.129 1.897 RESID 6 (V): H 7.745 7.745 7.609 0.136 RESID 7 (G): N 108.804 108.804 105.962 2.842 RESID 7 (G): CA 46.727 46.727 45.770 0.957 RESID 7 (G): H 8.205 8.205 8.199 0.006 RESID 8 (H): N 117.250 117.250 119.403 -2.153 RESID 8 (H): HA 4.572 4.572 4.627 -0.055 RESID 8 (H): CA 57.812 57.812 57.892 -0.080 RESID 8 (H): CB 29.815 29.815 30.976 -1.161 RESID 8 (H): H 8.010 8.010 8.459 -0.449 RESID 9 (L): N 121.323 121.323 118.531 2.792 RESID 9 (L): HA 4.317 4.317 4.493 -0.176 RESID 9 (L): CA 56.899 56.899 55.105 1.794 RESID 9 (L): CB 43.239 43.239 44.128 -0.889 RESID 9 (L): H 8.099 8.099 8.049 0.050 N HA C CA CB H RESID 3 (H): 2.550 0.025 ----- 1.582 -0.897 0.100 RESID 4 (W): 4.627 -0.101 ----- 1.832 0.758 0.122 RESID 5 (A): 1.302 0.440 ----- -0.141 1.914 0.688 RESID 6 (V): 2.543 0.223 ----- 0.374 1.897 0.136 RESID 7 (G): 2.842 ----- ----- 0.957 ----- 0.006 RESID 8 (H): -2.153 -0.055 ----- -0.080 -1.161 -0.449 RESID 9 (L): 2.792 -0.176 ----- 1.794 -0.889 0.050 DATA CS_STAT_INFO N RMS: 2.843 ppm Count: 7 Average Difference: -2.072 +/- 2.103 ppm DATA CS_STAT_INFO HA RMS: 0.196 ppm Count: 9 Average Difference: 0.006 +/- 0.208 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: 1.205 ppm Count: 7 Average Difference: -0.903 +/- 0.862 ppm DATA CS_STAT_INFO CB RMS: 1.254 ppm Count: 7 Average Difference: -0.299 +/- 1.315 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 7 Average Difference: -0.093 +/- 0.332 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.289 -0.480 RESID 2 (N): CB 39.763 39.763 39.693 0.070 RESID 3 (H): N 119.993 119.993 118.742 1.251 RESID 3 (H): HA 4.555 4.555 4.615 -0.060 RESID 3 (H): CA 57.812 57.812 55.758 2.054 RESID 3 (H): CB 30.234 30.234 30.802 -0.568 RESID 3 (H): H 8.536 8.536 8.539 -0.003 RESID 4 (W): N 121.459 121.459 116.842 4.617 RESID 4 (W): HA 4.567 4.567 4.668 -0.101 RESID 4 (W): CA 59.350 59.350 57.475 1.875 RESID 4 (W): CB 30.085 30.085 29.351 0.734 RESID 4 (W): H 8.051 8.051 7.925 0.126 RESID 5 (A): N 124.148 124.148 122.827 1.321 RESID 5 (A): HA 4.217 4.217 3.787 0.430 RESID 5 (A): CA 54.560 54.560 54.788 -0.228 RESID 5 (A): CB 19.436 19.436 17.467 1.969 RESID 5 (A): H 8.203 8.203 7.549 0.654 RESID 6 (V): N 117.521 117.521 114.401 3.120 RESID 6 (V): HA 3.895 3.895 3.702 0.193 RESID 6 (V): CA 65.163 65.163 65.051 0.112 RESID 6 (V): CB 33.026 33.026 30.574 2.452 RESID 6 (V): H 7.745 7.745 7.681 0.064 RESID 7 (G): N 108.804 108.804 106.504 2.300 RESID 7 (G): CA 46.727 46.727 45.522 1.205 RESID 7 (G): H 8.205 8.205 8.306 -0.101 RESID 8 (H): N 117.250 117.250 119.407 -2.157 RESID 8 (H): HA 4.572 4.572 4.629 -0.057 RESID 8 (H): CA 57.812 57.812 57.919 -0.107 RESID 8 (H): CB 29.815 29.815 30.986 -1.171 RESID 8 (H): H 8.010 8.010 8.469 -0.459 RESID 9 (L): N 121.323 121.323 118.543 2.780 RESID 9 (L): HA 4.317 4.317 4.481 -0.164 RESID 9 (L): CA 56.899 56.899 55.036 1.863 RESID 9 (L): CB 43.239 43.239 44.038 -0.799 RESID 9 (L): H 8.099 8.099 8.047 0.052 N HA C CA CB H RESID 3 (H): 1.251 -0.060 ----- 2.054 -0.568 -0.003 RESID 4 (W): 4.617 -0.101 ----- 1.875 0.734 0.126 RESID 5 (A): 1.321 0.430 ----- -0.228 1.969 0.654 RESID 6 (V): 3.120 0.193 ----- 0.112 2.452 0.064 RESID 7 (G): 2.300 ----- ----- 1.205 ----- -0.101 RESID 8 (H): -2.157 -0.057 ----- -0.107 -1.171 -0.459 RESID 9 (L): 2.780 -0.164 ----- 1.863 -0.799 0.052 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 7 Average Difference: -1.890 +/- 2.122 ppm DATA CS_STAT_INFO HA RMS: 0.241 ppm Count: 9 Average Difference: 0.051 +/- 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: 1.349 ppm Count: 7 Average Difference: -0.968 +/- 1.015 ppm DATA CS_STAT_INFO CB RMS: 1.350 ppm Count: 7 Average Difference: -0.384 +/- 1.398 ppm DATA CS_STAT_INFO HN RMS: 0.310 ppm Count: 7 Average Difference: -0.048 +/- 0.330 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.178 -0.369 RESID 2 (N): CB 39.763 39.763 40.603 -0.840 RESID 3 (H): N 119.993 119.993 119.355 0.638 RESID 3 (H): HA 4.555 4.555 4.579 -0.024 RESID 3 (H): CA 57.812 57.812 55.892 1.920 RESID 3 (H): CB 30.234 30.234 30.632 -0.398 RESID 3 (H): H 8.536 8.536 8.539 -0.003 RESID 4 (W): N 121.459 121.459 116.265 5.194 RESID 4 (W): HA 4.567 4.567 4.813 -0.246 RESID 4 (W): CA 59.350 59.350 57.291 2.058 RESID 4 (W): CB 30.085 30.085 29.816 0.269 RESID 4 (W): H 8.051 8.051 8.043 0.008 RESID 5 (A): N 124.148 124.148 122.880 1.268 RESID 5 (A): HA 4.217 4.217 3.781 0.436 RESID 5 (A): CA 54.560 54.560 54.712 -0.152 RESID 5 (A): CB 19.436 19.436 17.525 1.911 RESID 5 (A): H 8.203 8.203 7.529 0.674 RESID 6 (V): N 117.521 117.521 114.897 2.624 RESID 6 (V): HA 3.895 3.895 3.671 0.224 RESID 6 (V): CA 65.163 65.163 64.766 0.397 RESID 6 (V): CB 33.026 33.026 31.129 1.897 RESID 6 (V): H 7.745 7.745 7.600 0.145 RESID 7 (G): N 108.804 108.804 106.020 2.784 RESID 7 (G): CA 46.727 46.727 45.771 0.956 RESID 7 (G): H 8.205 8.205 8.208 -0.003 RESID 8 (H): N 117.250 117.250 119.416 -2.166 RESID 8 (H): HA 4.572 4.572 4.617 -0.045 RESID 8 (H): CA 57.812 57.812 57.855 -0.042 RESID 8 (H): CB 29.815 29.815 30.954 -1.139 RESID 8 (H): H 8.010 8.010 8.470 -0.460 RESID 9 (L): N 121.323 121.323 118.514 2.809 RESID 9 (L): HA 4.317 4.317 4.504 -0.187 RESID 9 (L): CA 56.899 56.899 55.026 1.873 RESID 9 (L): CB 43.239 43.239 44.109 -0.871 RESID 9 (L): H 8.099 8.099 8.051 0.048 N HA C CA CB H RESID 3 (H): 0.638 -0.024 ----- 1.920 -0.398 -0.003 RESID 4 (W): 5.194 -0.246 ----- 2.058 0.269 0.008 RESID 5 (A): 1.268 0.436 ----- -0.152 1.911 0.674 RESID 6 (V): 2.624 0.224 ----- 0.397 1.897 0.145 RESID 7 (G): 2.784 ----- ----- 0.956 ----- -0.003 RESID 8 (H): -2.166 -0.045 ----- -0.042 -1.139 -0.460 RESID 9 (L): 2.809 -0.187 ----- 1.873 -0.871 0.048 DATA CS_STAT_INFO N RMS: 2.834 ppm Count: 7 Average Difference: -1.879 +/- 2.291 ppm DATA CS_STAT_INFO HA RMS: 0.240 ppm Count: 9 Average Difference: 0.057 +/- 0.248 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: 1.338 ppm Count: 7 Average Difference: -1.001 +/- 0.958 ppm DATA CS_STAT_INFO CB RMS: 1.210 ppm Count: 7 Average Difference: -0.119 +/- 1.300 ppm DATA CS_STAT_INFO HN RMS: 0.314 ppm Count: 7 Average Difference: -0.058 +/- 0.333 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): HA 4.809 4.809 5.198 -0.389 RESID 2 (N): CB 39.763 39.763 40.677 -0.914 RESID 3 (H): N 119.993 119.993 119.125 0.868 RESID 3 (H): HA 4.555 4.555 4.596 -0.041 RESID 3 (H): CA 57.812 57.812 55.797 2.015 RESID 3 (H): CB 30.234 30.234 30.739 -0.505 RESID 3 (H): H 8.536 8.536 8.522 0.014 RESID 4 (W): N 121.459 121.459 116.838 4.621 RESID 4 (W): HA 4.567 4.567 4.672 -0.105 RESID 4 (W): CA 59.350 59.350 57.474 1.876 RESID 4 (W): CB 30.085 30.085 29.373 0.712 RESID 4 (W): H 8.051 8.051 7.938 0.113 RESID 5 (A): N 124.148 124.148 122.870 1.278 RESID 5 (A): HA 4.217 4.217 3.765 0.452 RESID 5 (A): CA 54.560 54.560 54.715 -0.155 RESID 5 (A): CB 19.436 19.436 17.517 1.919 RESID 5 (A): H 8.203 8.203 7.532 0.671 RESID 6 (V): N 117.521 117.521 114.946 2.575 RESID 6 (V): HA 3.895 3.895 3.674 0.221 RESID 6 (V): CA 65.163 65.163 64.781 0.382 RESID 6 (V): CB 33.026 33.026 31.132 1.894 RESID 6 (V): H 7.745 7.745 7.606 0.139 RESID 7 (G): N 108.804 108.804 105.985 2.819 RESID 7 (G): CA 46.727 46.727 45.773 0.954 RESID 7 (G): H 8.205 8.205 8.214 -0.009 RESID 8 (H): N 117.250 117.250 119.408 -2.158 RESID 8 (H): HA 4.572 4.572 4.628 -0.056 RESID 8 (H): CA 57.812 57.812 57.917 -0.105 RESID 8 (H): CB 29.815 29.815 30.986 -1.171 RESID 8 (H): H 8.010 8.010 8.468 -0.458 RESID 9 (L): N 121.323 121.323 118.540 2.783 RESID 9 (L): HA 4.317 4.317 4.481 -0.164 RESID 9 (L): CA 56.899 56.899 55.044 1.855 RESID 9 (L): CB 43.239 43.239 44.017 -0.777 RESID 9 (L): H 8.099 8.099 8.050 0.049 N HA C CA CB H RESID 3 (H): 0.868 -0.041 ----- 2.015 -0.505 0.014 RESID 4 (W): 4.621 -0.105 ----- 1.876 0.712 0.113 RESID 5 (A): 1.278 0.452 ----- -0.155 1.919 0.671 RESID 6 (V): 2.575 0.221 ----- 0.382 1.894 0.139 RESID 7 (G): 2.819 ----- ----- 0.954 ----- -0.009 RESID 8 (H): -2.158 -0.056 ----- -0.105 -1.171 -0.458 RESID 9 (L): 2.783 -0.164 ----- 1.855 -0.777 0.049 DATA CS_STAT_INFO N RMS: 2.692 ppm Count: 7 Average Difference: -1.827 +/- 2.136 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 9 Average Difference: 0.043 +/- 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: 1.315 ppm Count: 7 Average Difference: -0.974 +/- 0.954 ppm DATA CS_STAT_INFO CB RMS: 1.244 ppm Count: 7 Average Difference: -0.165 +/- 1.332 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 7 Average Difference: -0.074 +/- 0.331 ppm