For BMRB entry 19103: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.446 0.074 RESID 2 (V): CA 60.400 60.400 61.609 -1.209 RESID 2 (V): CB 32.940 32.940 34.129 -1.189 RESID 2 (V): H 8.430 8.430 8.270 0.160 RESID 3 (C): HA 4.880 4.880 4.510 0.370 RESID 3 (C): CA 56.970 56.970 57.770 -0.800 RESID 3 (C): CB 36.700 36.700 26.359 10.341 RESID 3 (C): H 8.630 8.630 8.277 0.353 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.096 -4.295 RESID 4 (C): CB 45.970 45.970 26.139 19.831 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.178 -3.348 RESID 5 (G): H 8.790 8.790 8.605 0.185 RESID 6 (V): HA 3.820 3.820 3.766 0.054 RESID 6 (V): CA 63.220 63.220 64.114 -0.894 RESID 6 (V): CB 30.200 30.200 30.677 -0.477 RESID 6 (V): H 8.250 8.250 8.680 -0.430 RESID 7 (S): HA 4.480 4.480 4.149 0.331 RESID 7 (S): CA 57.600 57.600 59.302 -1.702 RESID 7 (S): CB 63.210 63.210 62.333 0.877 RESID 7 (S): H 7.790 7.790 8.460 -0.670 RESID 8 (F): HA 4.850 4.850 4.831 0.019 RESID 8 (F): CB 38.800 38.800 40.678 -1.878 RESID 8 (F): H 7.190 7.190 7.497 -0.307 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.151 -2.311 RESID 9 (C): CB 46.330 46.330 28.313 18.017 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.370 ----- -0.800 10.341 0.353 RESID 4 (C): ----- 0.716 ----- -4.295 19.831 -0.140 RESID 5 (G): ----- ----- ----- -3.348 ----- 0.185 RESID 6 (V): ----- 0.054 ----- -0.894 -0.477 -0.430 RESID 7 (S): ----- 0.331 ----- -1.702 0.877 -0.670 RESID 8 (F): ----- 0.019 ----- ----- -1.878 -0.307 RESID 9 (C): ----- 0.326 ----- -2.311 18.017 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 9 Average Difference: -0.184 +/- 0.349 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: 2.414 ppm Count: 7 Average Difference: 2.080 +/- 1.324 ppm DATA CS_STAT_INFO CB RMS: 10.894 ppm Count: 7 Average Difference: -6.503 +/- 9.440 ppm DATA CS_STAT_INFO HN RMS: 0.348 ppm Count: 8 Average Difference: 0.081 +/- 0.362 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.498 0.022 RESID 2 (V): CA 60.400 60.400 61.406 -1.006 RESID 2 (V): CB 32.940 32.940 34.097 -1.157 RESID 2 (V): H 8.430 8.430 8.272 0.158 RESID 3 (C): HA 4.880 4.880 4.503 0.377 RESID 3 (C): CA 56.970 56.970 57.759 -0.789 RESID 3 (C): CB 36.700 36.700 26.300 10.400 RESID 3 (C): H 8.630 8.630 8.279 0.351 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.097 -4.297 RESID 4 (C): CB 45.970 45.970 26.141 19.829 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.165 -3.335 RESID 5 (G): H 8.790 8.790 8.609 0.181 RESID 6 (V): HA 3.820 3.820 3.750 0.070 RESID 6 (V): CA 63.220 63.220 64.172 -0.952 RESID 6 (V): CB 30.200 30.200 30.965 -0.765 RESID 6 (V): H 8.250 8.250 8.679 -0.429 RESID 7 (S): HA 4.480 4.480 4.190 0.290 RESID 7 (S): CA 57.600 57.600 59.522 -1.922 RESID 7 (S): CB 63.210 63.210 62.234 0.976 RESID 7 (S): H 7.790 7.790 8.523 -0.733 RESID 8 (F): HA 4.850 4.850 4.809 0.041 RESID 8 (F): CB 38.800 38.800 40.800 -2.000 RESID 8 (F): H 7.190 7.190 7.527 -0.337 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.305 18.025 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.377 ----- -0.789 10.400 0.351 RESID 4 (C): ----- 0.716 ----- -4.297 19.829 -0.140 RESID 5 (G): ----- ----- ----- -3.335 ----- 0.181 RESID 6 (V): ----- 0.070 ----- -0.952 -0.765 -0.429 RESID 7 (S): ----- 0.290 ----- -1.922 0.976 -0.733 RESID 8 (F): ----- 0.041 ----- ----- -2.000 -0.337 RESID 9 (C): ----- 0.327 ----- -2.312 18.025 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 9 Average Difference: -0.178 +/- 0.349 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: 2.425 ppm Count: 7 Average Difference: 2.088 +/- 1.333 ppm DATA CS_STAT_INFO CB RMS: 10.910 ppm Count: 7 Average Difference: -6.473 +/- 9.486 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 8 Average Difference: 0.094 +/- 0.379 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.543 -0.023 RESID 2 (V): CA 60.400 60.400 61.562 -1.162 RESID 2 (V): CB 32.940 32.940 34.446 -1.506 RESID 2 (V): H 8.430 8.430 8.243 0.187 RESID 3 (C): HA 4.880 4.880 4.502 0.378 RESID 3 (C): CA 56.970 56.970 57.833 -0.863 RESID 3 (C): CB 36.700 36.700 26.136 10.564 RESID 3 (C): H 8.630 8.630 8.296 0.334 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.098 -4.298 RESID 4 (C): CB 45.970 45.970 26.139 19.831 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.242 -3.413 RESID 5 (G): H 8.790 8.790 8.489 0.301 RESID 6 (V): HA 3.820 3.820 3.838 -0.018 RESID 6 (V): CA 63.220 63.220 63.576 -0.356 RESID 6 (V): CB 30.200 30.200 30.872 -0.672 RESID 6 (V): H 8.250 8.250 8.529 -0.279 RESID 7 (S): HA 4.480 4.480 4.190 0.290 RESID 7 (S): CA 57.600 57.600 59.744 -2.144 RESID 7 (S): CB 63.210 63.210 61.971 1.239 RESID 7 (S): H 7.790 7.790 8.589 -0.799 RESID 8 (F): HA 4.850 4.850 4.806 0.044 RESID 8 (F): CB 38.800 38.800 40.858 -2.058 RESID 8 (F): H 7.190 7.190 7.541 -0.351 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.305 18.025 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.378 ----- -0.863 10.564 0.334 RESID 4 (C): ----- 0.716 ----- -4.298 19.831 -0.140 RESID 5 (G): ----- ----- ----- -3.413 ----- 0.301 RESID 6 (V): ----- -0.018 ----- -0.356 -0.672 -0.279 RESID 7 (S): ----- 0.290 ----- -2.144 1.239 -0.799 RESID 8 (F): ----- 0.044 ----- ----- -2.058 -0.351 RESID 9 (C): ----- 0.326 ----- -2.312 18.025 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.372 ppm Count: 9 Average Difference: -0.169 +/- 0.352 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: 2.458 ppm Count: 7 Average Difference: 2.078 +/- 1.417 ppm DATA CS_STAT_INFO CB RMS: 10.943 ppm Count: 7 Average Difference: -6.489 +/- 9.518 ppm DATA CS_STAT_INFO HN RMS: 0.377 ppm Count: 8 Average Difference: 0.069 +/- 0.396 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.644 -0.124 RESID 2 (V): CA 60.400 60.400 60.934 -0.534 RESID 2 (V): CB 32.940 32.940 34.335 -1.395 RESID 2 (V): H 8.430 8.430 8.160 0.270 RESID 3 (C): HA 4.880 4.880 4.465 0.415 RESID 3 (C): CA 56.970 56.970 57.738 -0.768 RESID 3 (C): CB 36.700 36.700 26.527 10.173 RESID 3 (C): H 8.630 8.630 8.267 0.363 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.103 -4.303 RESID 4 (C): CB 45.970 45.970 26.135 19.835 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.120 -3.290 RESID 5 (G): H 8.790 8.790 8.478 0.312 RESID 6 (V): HA 3.820 3.820 3.668 0.152 RESID 6 (V): CA 63.220 63.220 63.912 -0.692 RESID 6 (V): CB 30.200 30.200 31.001 -0.801 RESID 6 (V): H 8.250 8.250 8.645 -0.395 RESID 7 (S): HA 4.480 4.480 4.179 0.301 RESID 7 (S): CA 57.600 57.600 59.454 -1.854 RESID 7 (S): CB 63.210 63.210 62.297 0.913 RESID 7 (S): H 7.790 7.790 8.459 -0.669 RESID 8 (F): HA 4.850 4.850 4.819 0.031 RESID 8 (F): CB 38.800 38.800 40.733 -1.933 RESID 8 (F): H 7.190 7.190 7.511 -0.321 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.302 18.028 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.415 ----- -0.768 10.173 0.363 RESID 4 (C): ----- 0.716 ----- -4.303 19.835 -0.140 RESID 5 (G): ----- ----- ----- -3.290 ----- 0.312 RESID 6 (V): ----- 0.152 ----- -0.692 -0.801 -0.395 RESID 7 (S): ----- 0.301 ----- -1.854 0.913 -0.669 RESID 8 (F): ----- 0.031 ----- ----- -1.933 -0.321 RESID 9 (C): ----- 0.327 ----- -2.312 18.028 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 9 Average Difference: -0.167 +/- 0.370 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: 2.375 ppm Count: 7 Average Difference: 1.965 +/- 1.441 ppm DATA CS_STAT_INFO CB RMS: 10.883 ppm Count: 7 Average Difference: -6.403 +/- 9.505 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 8 Average Difference: 0.048 +/- 0.387 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.598 -0.078 RESID 2 (V): CA 60.400 60.400 61.239 -0.839 RESID 2 (V): CB 32.940 32.940 34.407 -1.467 RESID 2 (V): H 8.430 8.430 8.209 0.221 RESID 3 (C): HA 4.880 4.880 4.495 0.385 RESID 3 (C): CA 56.970 56.970 57.834 -0.864 RESID 3 (C): CB 36.700 36.700 26.099 10.601 RESID 3 (C): H 8.630 8.630 8.297 0.333 RESID 4 (C): HA 5.140 5.140 4.425 0.715 RESID 4 (C): CA 54.800 54.800 59.099 -4.299 RESID 4 (C): CB 45.970 45.970 26.133 19.837 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.236 -3.406 RESID 5 (G): H 8.790 8.790 8.480 0.310 RESID 6 (V): HA 3.820 3.820 3.818 0.002 RESID 6 (V): CA 63.220 63.220 63.596 -0.376 RESID 6 (V): CB 30.200 30.200 30.839 -0.639 RESID 6 (V): H 8.250 8.250 8.559 -0.309 RESID 7 (S): HA 4.480 4.480 4.187 0.293 RESID 7 (S): CA 57.600 57.600 59.741 -2.141 RESID 7 (S): CB 63.210 63.210 62.145 1.065 RESID 7 (S): H 7.790 7.790 8.576 -0.786 RESID 8 (F): HA 4.850 4.850 4.805 0.045 RESID 8 (F): CB 38.800 38.800 40.846 -2.046 RESID 8 (F): H 7.190 7.190 7.537 -0.347 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.151 -2.312 RESID 9 (C): CB 46.330 46.330 28.306 18.024 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.385 ----- -0.864 10.601 0.333 RESID 4 (C): ----- 0.715 ----- -4.299 19.837 -0.140 RESID 5 (G): ----- ----- ----- -3.406 ----- 0.310 RESID 6 (V): ----- 0.002 ----- -0.376 -0.639 -0.309 RESID 7 (S): ----- 0.293 ----- -2.141 1.065 -0.786 RESID 8 (F): ----- 0.045 ----- ----- -2.046 -0.347 RESID 9 (C): ----- 0.326 ----- -2.312 18.024 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 9 Average Difference: -0.166 +/- 0.356 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: 2.438 ppm Count: 7 Average Difference: 2.034 +/- 1.452 ppm DATA CS_STAT_INFO CB RMS: 10.945 ppm Count: 7 Average Difference: -6.482 +/- 9.526 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 8 Average Difference: 0.065 +/- 0.399 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.448 0.072 RESID 2 (V): CA 60.400 60.400 61.872 -1.472 RESID 2 (V): CB 32.940 32.940 34.573 -1.633 RESID 2 (V): H 8.430 8.430 8.214 0.216 RESID 3 (C): HA 4.880 4.880 4.516 0.364 RESID 3 (C): CA 56.970 56.970 57.845 -0.875 RESID 3 (C): CB 36.700 36.700 26.223 10.477 RESID 3 (C): H 8.630 8.630 8.289 0.341 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.096 -4.296 RESID 4 (C): CB 45.970 45.970 26.142 19.828 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.138 -3.308 RESID 5 (G): H 8.790 8.790 8.613 0.177 RESID 6 (V): HA 3.820 3.820 3.746 0.074 RESID 6 (V): CA 63.220 63.220 63.928 -0.708 RESID 6 (V): CB 30.200 30.200 30.862 -0.662 RESID 6 (V): H 8.250 8.250 8.643 -0.393 RESID 7 (S): HA 4.480 4.480 4.163 0.317 RESID 7 (S): CA 57.600 57.600 59.488 -1.888 RESID 7 (S): CB 63.210 63.210 62.288 0.922 RESID 7 (S): H 7.790 7.790 8.466 -0.676 RESID 8 (F): HA 4.850 4.850 4.832 0.018 RESID 8 (F): CB 38.800 38.800 40.677 -1.877 RESID 8 (F): H 7.190 7.190 7.503 -0.313 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.151 -2.311 RESID 9 (C): CB 46.330 46.330 28.312 18.018 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.364 ----- -0.875 10.477 0.341 RESID 4 (C): ----- 0.716 ----- -4.296 19.828 -0.140 RESID 5 (G): ----- ----- ----- -3.308 ----- 0.177 RESID 6 (V): ----- 0.074 ----- -0.708 -0.662 -0.393 RESID 7 (S): ----- 0.317 ----- -1.888 0.922 -0.676 RESID 8 (F): ----- 0.018 ----- ----- -1.877 -0.313 RESID 9 (C): ----- 0.326 ----- -2.311 18.018 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 9 Average Difference: -0.181 +/- 0.350 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: 2.442 ppm Count: 7 Average Difference: 2.123 +/- 1.304 ppm DATA CS_STAT_INFO CB RMS: 10.922 ppm Count: 7 Average Difference: -6.439 +/- 9.529 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 8 Average Difference: 0.074 +/- 0.362 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.457 0.063 RESID 2 (V): CA 60.400 60.400 61.570 -1.170 RESID 2 (V): CB 32.940 32.940 34.138 -1.198 RESID 2 (V): H 8.430 8.430 8.271 0.159 RESID 3 (C): HA 4.880 4.880 4.509 0.371 RESID 3 (C): CA 56.970 56.970 57.768 -0.798 RESID 3 (C): CB 36.700 36.700 26.343 10.357 RESID 3 (C): H 8.630 8.630 8.277 0.353 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.095 -4.295 RESID 4 (C): CB 45.970 45.970 26.142 19.828 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.239 -3.409 RESID 5 (G): H 8.790 8.790 8.486 0.304 RESID 6 (V): HA 3.820 3.820 3.796 0.024 RESID 6 (V): CA 63.220 63.220 63.697 -0.477 RESID 6 (V): CB 30.200 30.200 30.614 -0.414 RESID 6 (V): H 8.250 8.250 8.630 -0.380 RESID 7 (S): HA 4.480 4.480 4.168 0.312 RESID 7 (S): CA 57.600 57.600 59.585 -1.985 RESID 7 (S): CB 63.210 63.210 62.333 0.877 RESID 7 (S): H 7.790 7.790 8.524 -0.734 RESID 8 (F): HA 4.850 4.850 4.811 0.039 RESID 8 (F): CB 38.800 38.800 40.783 -1.983 RESID 8 (F): H 7.190 7.190 7.524 -0.334 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.308 18.022 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.371 ----- -0.798 10.357 0.353 RESID 4 (C): ----- 0.716 ----- -4.295 19.828 -0.140 RESID 5 (G): ----- ----- ----- -3.409 ----- 0.304 RESID 6 (V): ----- 0.024 ----- -0.477 -0.414 -0.380 RESID 7 (S): ----- 0.312 ----- -1.985 0.877 -0.734 RESID 8 (F): ----- 0.039 ----- ----- -1.983 -0.334 RESID 9 (C): ----- 0.326 ----- -2.312 18.022 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.374 ppm Count: 9 Average Difference: -0.184 +/- 0.345 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: 2.437 ppm Count: 7 Average Difference: 2.064 +/- 1.401 ppm DATA CS_STAT_INFO CB RMS: 10.899 ppm Count: 7 Average Difference: -6.499 +/- 9.451 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 8 Average Difference: 0.072 +/- 0.388 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.578 -0.058 RESID 2 (V): CA 60.400 60.400 61.333 -0.933 RESID 2 (V): CB 32.940 32.940 34.482 -1.542 RESID 2 (V): H 8.430 8.430 8.187 0.243 RESID 3 (C): HA 4.880 4.880 4.501 0.379 RESID 3 (C): CA 56.970 56.970 57.835 -0.865 RESID 3 (C): CB 36.700 36.700 26.111 10.589 RESID 3 (C): H 8.630 8.630 8.296 0.334 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.103 -4.303 RESID 4 (C): CB 45.970 45.970 26.140 19.830 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.124 -3.294 RESID 5 (G): H 8.790 8.790 8.475 0.315 RESID 6 (V): HA 3.820 3.820 3.677 0.143 RESID 6 (V): CA 63.220 63.220 63.901 -0.681 RESID 6 (V): CB 30.200 30.200 30.944 -0.744 RESID 6 (V): H 8.250 8.250 8.644 -0.394 RESID 7 (S): HA 4.480 4.480 4.169 0.311 RESID 7 (S): CA 57.600 57.600 59.392 -1.792 RESID 7 (S): CB 63.210 63.210 62.304 0.905 RESID 7 (S): H 7.790 7.790 8.435 -0.645 RESID 8 (F): HA 4.850 4.850 4.824 0.026 RESID 8 (F): CB 38.800 38.800 40.707 -1.907 RESID 8 (F): H 7.190 7.190 7.504 -0.314 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.151 -2.311 RESID 9 (C): CB 46.330 46.330 28.308 18.021 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.379 ----- -0.865 10.589 0.334 RESID 4 (C): ----- 0.716 ----- -4.303 19.830 -0.140 RESID 5 (G): ----- ----- ----- -3.294 ----- 0.315 RESID 6 (V): ----- 0.143 ----- -0.681 -0.744 -0.394 RESID 7 (S): ----- 0.311 ----- -1.792 0.905 -0.645 RESID 8 (F): ----- 0.026 ----- ----- -1.907 -0.314 RESID 9 (C): ----- 0.326 ----- -2.311 18.021 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.381 ppm Count: 9 Average Difference: -0.170 +/- 0.362 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: 2.390 ppm Count: 7 Average Difference: 2.025 +/- 1.371 ppm DATA CS_STAT_INFO CB RMS: 10.938 ppm Count: 7 Average Difference: -6.450 +/- 9.542 ppm DATA CS_STAT_INFO HN RMS: 0.353 ppm Count: 8 Average Difference: 0.050 +/- 0.374 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.545 -0.025 RESID 2 (V): CA 60.400 60.400 61.313 -0.913 RESID 2 (V): CB 32.940 32.940 34.182 -1.242 RESID 2 (V): H 8.430 8.430 8.268 0.162 RESID 3 (C): HA 4.880 4.880 4.488 0.392 RESID 3 (C): CA 56.970 56.970 57.736 -0.766 RESID 3 (C): CB 36.700 36.700 26.410 10.290 RESID 3 (C): H 8.630 8.630 8.277 0.353 RESID 4 (C): HA 5.140 5.140 4.423 0.717 RESID 4 (C): CA 54.800 54.800 59.099 -4.299 RESID 4 (C): CB 45.970 45.970 26.132 19.838 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.185 -3.355 RESID 5 (G): H 8.790 8.790 8.599 0.191 RESID 6 (V): HA 3.820 3.820 3.783 0.037 RESID 6 (V): CA 63.220 63.220 64.096 -0.876 RESID 6 (V): CB 30.200 30.200 30.670 -0.470 RESID 6 (V): H 8.250 8.250 8.659 -0.409 RESID 7 (S): HA 4.480 4.480 4.148 0.332 RESID 7 (S): CA 57.600 57.600 59.380 -1.780 RESID 7 (S): CB 63.210 63.210 62.331 0.878 RESID 7 (S): H 7.790 7.790 8.465 -0.675 RESID 8 (F): HA 4.850 4.850 4.831 0.019 RESID 8 (F): CB 38.800 38.800 40.673 -1.873 RESID 8 (F): H 7.190 7.190 7.498 -0.308 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.153 -2.313 RESID 9 (C): CB 46.330 46.330 28.299 18.031 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.392 ----- -0.766 10.290 0.353 RESID 4 (C): ----- 0.717 ----- -4.299 19.838 -0.140 RESID 5 (G): ----- ----- ----- -3.355 ----- 0.191 RESID 6 (V): ----- 0.037 ----- -0.876 -0.470 -0.409 RESID 7 (S): ----- 0.332 ----- -1.780 0.878 -0.675 RESID 8 (F): ----- 0.019 ----- ----- -1.873 -0.308 RESID 9 (C): ----- 0.327 ----- -2.313 18.031 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.175 +/- 0.356 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: 2.404 ppm Count: 7 Average Difference: 2.043 +/- 1.368 ppm DATA CS_STAT_INFO CB RMS: 10.893 ppm Count: 7 Average Difference: -6.493 +/- 9.447 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 8 Average Difference: 0.078 +/- 0.362 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.545 -0.025 RESID 2 (V): CA 60.400 60.400 61.609 -1.209 RESID 2 (V): CB 32.940 32.940 34.569 -1.629 RESID 2 (V): H 8.430 8.430 8.046 0.384 RESID 3 (C): HA 4.880 4.880 4.503 0.377 RESID 3 (C): CA 56.970 56.970 57.853 -0.883 RESID 3 (C): CB 36.700 36.700 26.218 10.482 RESID 3 (C): H 8.630 8.630 8.299 0.331 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.097 -4.297 RESID 4 (C): CB 45.970 45.970 26.138 19.832 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.102 -3.272 RESID 5 (G): H 8.790 8.790 8.503 0.287 RESID 6 (V): HA 3.820 3.820 3.660 0.160 RESID 6 (V): CA 63.220 63.220 63.812 -0.592 RESID 6 (V): CB 30.200 30.200 30.964 -0.764 RESID 6 (V): H 8.250 8.250 8.646 -0.396 RESID 7 (S): HA 4.480 4.480 4.168 0.312 RESID 7 (S): CA 57.600 57.600 59.340 -1.740 RESID 7 (S): CB 63.210 63.210 62.288 0.922 RESID 7 (S): H 7.790 7.790 8.415 -0.625 RESID 8 (F): HA 4.850 4.850 4.828 0.022 RESID 8 (F): CB 38.800 38.800 40.692 -1.892 RESID 8 (F): H 7.190 7.190 7.499 -0.309 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.307 18.023 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.377 ----- -0.883 10.482 0.331 RESID 4 (C): ----- 0.716 ----- -4.297 19.832 -0.140 RESID 5 (G): ----- ----- ----- -3.272 ----- 0.287 RESID 6 (V): ----- 0.160 ----- -0.592 -0.764 -0.396 RESID 7 (S): ----- 0.312 ----- -1.740 0.922 -0.625 RESID 8 (F): ----- 0.022 ----- ----- -1.892 -0.309 RESID 9 (C): ----- 0.327 ----- -2.312 18.023 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 9 Average Difference: -0.174 +/- 0.362 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: 2.394 ppm Count: 7 Average Difference: 2.044 +/- 1.348 ppm DATA CS_STAT_INFO CB RMS: 10.926 ppm Count: 7 Average Difference: -6.425 +/- 9.546 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 8 Average Difference: 0.034 +/- 0.384 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.509 0.011 RESID 2 (V): CA 60.400 60.400 61.328 -0.928 RESID 2 (V): CB 32.940 32.940 34.164 -1.224 RESID 2 (V): H 8.430 8.430 8.266 0.164 RESID 3 (C): HA 4.880 4.880 4.503 0.377 RESID 3 (C): CA 56.970 56.970 57.754 -0.784 RESID 3 (C): CB 36.700 36.700 26.318 10.382 RESID 3 (C): H 8.630 8.630 8.276 0.354 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.099 -4.299 RESID 4 (C): CB 45.970 45.970 26.142 19.828 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.123 -3.293 RESID 5 (G): H 8.790 8.790 8.611 0.179 RESID 6 (V): HA 3.820 3.820 3.733 0.087 RESID 6 (V): CA 63.220 63.220 63.843 -0.623 RESID 6 (V): CB 30.200 30.200 30.939 -0.738 RESID 6 (V): H 8.250 8.250 8.629 -0.379 RESID 7 (S): HA 4.480 4.480 4.169 0.311 RESID 7 (S): CA 57.600 57.600 59.567 -1.967 RESID 7 (S): CB 63.210 63.210 62.256 0.954 RESID 7 (S): H 7.790 7.790 8.468 -0.678 RESID 8 (F): HA 4.850 4.850 4.831 0.019 RESID 8 (F): CB 38.800 38.800 40.684 -1.884 RESID 8 (F): H 7.190 7.190 7.507 -0.317 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.309 18.021 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.377 ----- -0.784 10.382 0.354 RESID 4 (C): ----- 0.716 ----- -4.299 19.828 -0.140 RESID 5 (G): ----- ----- ----- -3.293 ----- 0.179 RESID 6 (V): ----- 0.087 ----- -0.623 -0.738 -0.379 RESID 7 (S): ----- 0.311 ----- -1.967 0.954 -0.678 RESID 8 (F): ----- 0.019 ----- ----- -1.884 -0.317 RESID 9 (C): ----- 0.327 ----- -2.312 18.021 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 9 Average Difference: -0.175 +/- 0.355 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.402 ppm Count: 7 Average Difference: 2.029 +/- 1.389 ppm DATA CS_STAT_INFO CB RMS: 10.903 ppm Count: 7 Average Difference: -6.477 +/- 9.474 ppm DATA CS_STAT_INFO HN RMS: 0.344 ppm Count: 8 Average Difference: 0.077 +/- 0.358 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.460 0.060 RESID 2 (V): CA 60.400 60.400 61.550 -1.150 RESID 2 (V): CB 32.940 32.940 34.190 -1.250 RESID 2 (V): H 8.430 8.430 8.260 0.170 RESID 3 (C): HA 4.880 4.880 4.509 0.371 RESID 3 (C): CA 56.970 56.970 57.769 -0.799 RESID 3 (C): CB 36.700 36.700 26.351 10.349 RESID 3 (C): H 8.630 8.630 8.277 0.353 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.096 -4.296 RESID 4 (C): CB 45.970 45.970 26.138 19.832 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.239 -3.409 RESID 5 (G): H 8.790 8.790 8.484 0.306 RESID 6 (V): HA 3.820 3.820 3.791 0.029 RESID 6 (V): CA 63.220 63.220 63.708 -0.488 RESID 6 (V): CB 30.200 30.200 30.533 -0.333 RESID 6 (V): H 8.250 8.250 8.647 -0.397 RESID 7 (S): HA 4.480 4.480 4.160 0.320 RESID 7 (S): CA 57.600 57.600 59.509 -1.909 RESID 7 (S): CB 63.210 63.210 62.357 0.853 RESID 7 (S): H 7.790 7.790 8.501 -0.711 RESID 8 (F): HA 4.850 4.850 4.816 0.034 RESID 8 (F): CB 38.800 38.800 40.752 -1.952 RESID 8 (F): H 7.190 7.190 7.516 -0.326 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.153 -2.313 RESID 9 (C): CB 46.330 46.330 28.309 18.021 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.371 ----- -0.799 10.349 0.353 RESID 4 (C): ----- 0.716 ----- -4.296 19.832 -0.140 RESID 5 (G): ----- ----- ----- -3.409 ----- 0.306 RESID 6 (V): ----- 0.029 ----- -0.488 -0.333 -0.397 RESID 7 (S): ----- 0.320 ----- -1.909 0.853 -0.711 RESID 8 (F): ----- 0.034 ----- ----- -1.952 -0.326 RESID 9 (C): ----- 0.327 ----- -2.313 18.021 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 9 Average Difference: -0.185 +/- 0.346 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.428 ppm Count: 7 Average Difference: 2.052 +/- 1.402 ppm DATA CS_STAT_INFO CB RMS: 10.898 ppm Count: 7 Average Difference: -6.503 +/- 9.446 ppm DATA CS_STAT_INFO HN RMS: 0.366 ppm Count: 8 Average Difference: 0.068 +/- 0.385 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.573 -0.053 RESID 2 (V): CA 60.400 60.400 60.865 -0.465 RESID 2 (V): CB 32.940 32.940 34.411 -1.471 RESID 2 (V): H 8.430 8.430 8.179 0.251 RESID 3 (C): HA 4.880 4.880 4.477 0.403 RESID 3 (C): CA 56.970 56.970 57.780 -0.810 RESID 3 (C): CB 36.700 36.700 26.496 10.204 RESID 3 (C): H 8.630 8.630 8.277 0.353 RESID 4 (C): HA 5.140 5.140 4.423 0.717 RESID 4 (C): CA 54.800 54.800 59.097 -4.297 RESID 4 (C): CB 45.970 45.970 26.134 19.835 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.236 -3.406 RESID 5 (G): H 8.790 8.790 8.481 0.309 RESID 6 (V): HA 3.820 3.820 3.817 0.003 RESID 6 (V): CA 63.220 63.220 63.474 -0.254 RESID 6 (V): CB 30.200 30.200 30.548 -0.348 RESID 6 (V): H 8.250 8.250 8.563 -0.313 RESID 7 (S): HA 4.480 4.480 4.151 0.329 RESID 7 (S): CA 57.600 57.600 59.748 -2.148 RESID 7 (S): CB 63.210 63.210 62.314 0.896 RESID 7 (S): H 7.790 7.790 8.475 -0.685 RESID 8 (F): HA 4.850 4.850 4.832 0.018 RESID 8 (F): CB 38.800 38.800 40.684 -1.884 RESID 8 (F): H 7.190 7.190 7.507 -0.317 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.300 18.030 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.403 ----- -0.810 10.204 0.353 RESID 4 (C): ----- 0.717 ----- -4.297 19.835 -0.140 RESID 5 (G): ----- ----- ----- -3.406 ----- 0.309 RESID 6 (V): ----- 0.003 ----- -0.254 -0.348 -0.313 RESID 7 (S): ----- 0.329 ----- -2.148 0.896 -0.685 RESID 8 (F): ----- 0.018 ----- ----- -1.884 -0.317 RESID 9 (C): ----- 0.327 ----- -2.312 18.030 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.172 +/- 0.358 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: 2.419 ppm Count: 7 Average Difference: 1.956 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 10.884 ppm Count: 7 Average Difference: -6.466 +/- 9.457 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 8 Average Difference: 0.043 +/- 0.377 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.471 0.049 RESID 2 (V): CA 60.400 60.400 61.477 -1.077 RESID 2 (V): CB 32.940 32.940 34.377 -1.437 RESID 2 (V): H 8.430 8.430 8.228 0.202 RESID 3 (C): HA 4.880 4.880 4.477 0.403 RESID 3 (C): CA 56.970 56.970 57.763 -0.792 RESID 3 (C): CB 36.700 36.700 26.607 10.093 RESID 3 (C): H 8.630 8.630 8.263 0.367 RESID 4 (C): HA 5.140 5.140 4.423 0.717 RESID 4 (C): CA 54.800 54.800 59.097 -4.297 RESID 4 (C): CB 45.970 45.970 26.141 19.829 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.187 -3.357 RESID 5 (G): H 8.790 8.790 8.597 0.193 RESID 6 (V): HA 3.820 3.820 3.759 0.061 RESID 6 (V): CA 63.220 63.220 64.222 -1.002 RESID 6 (V): CB 30.200 30.200 30.702 -0.502 RESID 6 (V): H 8.250 8.250 8.706 -0.456 RESID 7 (S): HA 4.480 4.480 4.159 0.321 RESID 7 (S): CA 57.600 57.600 59.307 -1.708 RESID 7 (S): CB 63.210 63.210 62.325 0.885 RESID 7 (S): H 7.790 7.790 8.482 -0.693 RESID 8 (F): HA 4.850 4.850 4.820 0.030 RESID 8 (F): CB 38.800 38.800 40.725 -1.925 RESID 8 (F): H 7.190 7.190 7.509 -0.319 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.312 18.018 RESID 9 (C): H 8.800 8.800 8.601 0.199 N HA C CA CB H RESID 3 (C): ----- 0.403 ----- -0.792 10.093 0.367 RESID 4 (C): ----- 0.717 ----- -4.297 19.829 -0.140 RESID 5 (G): ----- ----- ----- -3.357 ----- 0.193 RESID 6 (V): ----- 0.061 ----- -1.002 -0.502 -0.456 RESID 7 (S): ----- 0.321 ----- -1.708 0.885 -0.693 RESID 8 (F): ----- 0.030 ----- ----- -1.925 -0.319 RESID 9 (C): ----- 0.326 ----- -2.312 18.018 0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.187 +/- 0.350 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: 2.414 ppm Count: 7 Average Difference: 2.078 +/- 1.327 ppm DATA CS_STAT_INFO CB RMS: 10.866 ppm Count: 7 Average Difference: -6.423 +/- 9.467 ppm DATA CS_STAT_INFO HN RMS: 0.364 ppm Count: 8 Average Difference: 0.081 +/- 0.380 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.558 -0.038 RESID 2 (V): CA 60.400 60.400 61.243 -0.843 RESID 2 (V): CB 32.940 32.940 34.508 -1.568 RESID 2 (V): H 8.430 8.430 8.143 0.287 RESID 3 (C): HA 4.880 4.880 4.471 0.409 RESID 3 (C): CA 56.970 56.970 57.751 -0.781 RESID 3 (C): CB 36.700 36.700 26.568 10.132 RESID 3 (C): H 8.630 8.630 8.266 0.364 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.096 -4.296 RESID 4 (C): CB 45.970 45.970 26.139 19.831 RESID 4 (C): H 8.790 8.790 8.929 -0.139 RESID 5 (G): CA 41.830 41.830 45.224 -3.394 RESID 5 (G): H 8.790 8.790 8.465 0.325 RESID 6 (V): HA 3.820 3.820 3.817 0.003 RESID 6 (V): CA 63.220 63.220 63.469 -0.249 RESID 6 (V): CB 30.200 30.200 30.875 -0.675 RESID 6 (V): H 8.250 8.250 8.488 -0.238 RESID 7 (S): HA 4.480 4.480 4.185 0.295 RESID 7 (S): CA 57.600 57.600 59.864 -2.264 RESID 7 (S): CB 63.210 63.210 61.970 1.240 RESID 7 (S): H 7.790 7.790 8.567 -0.777 RESID 8 (F): HA 4.850 4.850 4.817 0.033 RESID 8 (F): CB 38.800 38.800 40.792 -1.992 RESID 8 (F): H 7.190 7.190 7.537 -0.347 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.310 18.020 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.409 ----- -0.781 10.132 0.364 RESID 4 (C): ----- 0.716 ----- -4.296 19.831 -0.139 RESID 5 (G): ----- ----- ----- -3.394 ----- 0.325 RESID 6 (V): ----- 0.003 ----- -0.249 -0.675 -0.238 RESID 7 (S): ----- 0.295 ----- -2.264 1.240 -0.777 RESID 8 (F): ----- 0.033 ----- ----- -1.992 -0.347 RESID 9 (C): ----- 0.326 ----- -2.312 18.020 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 9 Average Difference: -0.170 +/- 0.356 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: 2.445 ppm Count: 7 Average Difference: 2.020 +/- 1.487 ppm DATA CS_STAT_INFO CB RMS: 10.883 ppm Count: 7 Average Difference: -6.427 +/- 9.486 ppm DATA CS_STAT_INFO HN RMS: 0.381 ppm Count: 8 Average Difference: 0.041 +/- 0.405 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.598 -0.078 RESID 2 (V): CA 60.400 60.400 61.160 -0.760 RESID 2 (V): CB 32.940 32.940 34.378 -1.438 RESID 2 (V): H 8.430 8.430 8.216 0.214 RESID 3 (C): HA 4.880 4.880 4.466 0.414 RESID 3 (C): CA 56.970 56.970 57.742 -0.772 RESID 3 (C): CB 36.700 36.700 26.530 10.170 RESID 3 (C): H 8.630 8.630 8.267 0.363 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.099 -4.298 RESID 4 (C): CB 45.970 45.970 26.139 19.831 RESID 4 (C): H 8.790 8.790 8.929 -0.139 RESID 5 (G): CA 41.830 41.830 45.229 -3.399 RESID 5 (G): H 8.790 8.790 8.469 0.321 RESID 6 (V): HA 3.820 3.820 3.792 0.028 RESID 6 (V): CA 63.220 63.220 63.630 -0.410 RESID 6 (V): CB 30.200 30.200 30.480 -0.280 RESID 6 (V): H 8.250 8.250 8.633 -0.383 RESID 7 (S): HA 4.480 4.480 4.144 0.336 RESID 7 (S): CA 57.600 57.600 59.443 -1.843 RESID 7 (S): CB 63.210 63.210 62.366 0.844 RESID 7 (S): H 7.790 7.790 8.445 -0.655 RESID 8 (F): HA 4.850 4.850 4.830 0.020 RESID 8 (F): CB 38.800 38.800 40.684 -1.884 RESID 8 (F): H 7.190 7.190 7.498 -0.308 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.303 18.026 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.414 ----- -0.772 10.170 0.363 RESID 4 (C): ----- 0.716 ----- -4.298 19.831 -0.139 RESID 5 (G): ----- ----- ----- -3.399 ----- 0.321 RESID 6 (V): ----- 0.028 ----- -0.410 -0.280 -0.383 RESID 7 (S): ----- 0.336 ----- -1.843 0.844 -0.655 RESID 8 (F): ----- 0.020 ----- ----- -1.884 -0.308 RESID 9 (C): ----- 0.327 ----- -2.312 18.026 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 9 Average Difference: -0.173 +/- 0.361 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: 2.394 ppm Count: 7 Average Difference: 1.971 +/- 1.468 ppm DATA CS_STAT_INFO CB RMS: 10.876 ppm Count: 7 Average Difference: -6.467 +/- 9.446 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 8 Average Difference: 0.049 +/- 0.376 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.627 -0.107 RESID 2 (V): CA 60.400 60.400 60.932 -0.532 RESID 2 (V): CB 32.940 32.940 34.416 -1.476 RESID 2 (V): H 8.430 8.430 8.166 0.264 RESID 3 (C): HA 4.880 4.880 4.468 0.412 RESID 3 (C): CA 56.970 56.970 57.739 -0.769 RESID 3 (C): CB 36.700 36.700 26.529 10.171 RESID 3 (C): H 8.630 8.630 8.264 0.366 RESID 4 (C): HA 5.140 5.140 4.425 0.715 RESID 4 (C): CA 54.800 54.800 59.102 -4.302 RESID 4 (C): CB 45.970 45.970 26.137 19.833 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.170 -3.340 RESID 5 (G): H 8.790 8.790 8.607 0.183 RESID 6 (V): HA 3.820 3.820 3.807 0.013 RESID 6 (V): CA 63.220 63.220 63.957 -0.737 RESID 6 (V): CB 30.200 30.200 31.024 -0.824 RESID 6 (V): H 8.250 8.250 8.575 -0.325 RESID 7 (S): HA 4.480 4.480 4.192 0.288 RESID 7 (S): CA 57.600 57.600 59.781 -2.181 RESID 7 (S): CB 63.210 63.210 61.889 1.321 RESID 7 (S): H 7.790 7.790 8.547 -0.757 RESID 8 (F): HA 4.850 4.850 4.818 0.032 RESID 8 (F): CB 38.800 38.800 40.787 -1.987 RESID 8 (F): H 7.190 7.190 7.537 -0.347 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.151 -2.312 RESID 9 (C): CB 46.330 46.330 28.304 18.026 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.412 ----- -0.769 10.171 0.366 RESID 4 (C): ----- 0.715 ----- -4.302 19.833 -0.140 RESID 5 (G): ----- ----- ----- -3.340 ----- 0.183 RESID 6 (V): ----- 0.013 ----- -0.737 -0.824 -0.325 RESID 7 (S): ----- 0.288 ----- -2.181 1.321 -0.757 RESID 8 (F): ----- 0.032 ----- ----- -1.987 -0.347 RESID 9 (C): ----- 0.326 ----- -2.312 18.026 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.160 +/- 0.364 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: 2.425 ppm Count: 7 Average Difference: 2.025 +/- 1.443 ppm DATA CS_STAT_INFO CB RMS: 10.891 ppm Count: 7 Average Difference: -6.438 +/- 9.488 ppm DATA CS_STAT_INFO HN RMS: 0.370 ppm Count: 8 Average Difference: 0.070 +/- 0.388 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.509 0.011 RESID 2 (V): CA 60.400 60.400 61.688 -1.288 RESID 2 (V): CB 32.940 32.940 34.622 -1.682 RESID 2 (V): H 8.430 8.430 8.121 0.309 RESID 3 (C): HA 4.880 4.880 4.507 0.373 RESID 3 (C): CA 56.970 56.970 57.855 -0.885 RESID 3 (C): CB 36.700 36.700 26.249 10.451 RESID 3 (C): H 8.630 8.630 8.295 0.335 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.096 -4.296 RESID 4 (C): CB 45.970 45.970 26.140 19.829 RESID 4 (C): H 8.790 8.790 8.929 -0.139 RESID 5 (G): CA 41.830 41.830 45.175 -3.345 RESID 5 (G): H 8.790 8.790 8.606 0.184 RESID 6 (V): HA 3.820 3.820 3.747 0.073 RESID 6 (V): CA 63.220 63.220 64.209 -0.989 RESID 6 (V): CB 30.200 30.200 30.814 -0.614 RESID 6 (V): H 8.250 8.250 8.703 -0.453 RESID 7 (S): HA 4.480 4.480 4.171 0.309 RESID 7 (S): CA 57.600 57.600 59.383 -1.783 RESID 7 (S): CB 63.210 63.210 62.301 0.909 RESID 7 (S): H 7.790 7.790 8.497 -0.707 RESID 8 (F): HA 4.850 4.850 4.816 0.034 RESID 8 (F): CB 38.800 38.800 40.753 -1.953 RESID 8 (F): H 7.190 7.190 7.516 -0.326 RESID 9 (C): HA 5.700 5.700 5.375 0.326 RESID 9 (C): CA 54.840 54.840 57.151 -2.311 RESID 9 (C): CB 46.330 46.330 28.314 18.016 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.373 ----- -0.885 10.451 0.335 RESID 4 (C): ----- 0.716 ----- -4.296 19.829 -0.139 RESID 5 (G): ----- ----- ----- -3.345 ----- 0.184 RESID 6 (V): ----- 0.073 ----- -0.989 -0.614 -0.453 RESID 7 (S): ----- 0.309 ----- -1.783 0.909 -0.707 RESID 8 (F): ----- 0.034 ----- ----- -1.953 -0.326 RESID 9 (C): ----- 0.326 ----- -2.311 18.016 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 9 Average Difference: -0.179 +/- 0.350 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: 2.437 ppm Count: 7 Average Difference: 2.128 +/- 1.283 ppm DATA CS_STAT_INFO CB RMS: 10.921 ppm Count: 7 Average Difference: -6.422 +/- 9.540 ppm DATA CS_STAT_INFO HN RMS: 0.373 ppm Count: 8 Average Difference: 0.075 +/- 0.390 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.502 0.018 RESID 2 (V): CA 60.400 60.400 61.748 -1.348 RESID 2 (V): CB 32.940 32.940 34.579 -1.639 RESID 2 (V): H 8.430 8.430 8.205 0.225 RESID 3 (C): HA 4.880 4.880 4.506 0.374 RESID 3 (C): CA 56.970 56.970 57.855 -0.884 RESID 3 (C): CB 36.700 36.700 26.232 10.468 RESID 3 (C): H 8.630 8.630 8.298 0.332 RESID 4 (C): HA 5.140 5.140 4.423 0.717 RESID 4 (C): CA 54.800 54.800 59.097 -4.297 RESID 4 (C): CB 45.970 45.970 26.134 19.835 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.092 -3.261 RESID 5 (G): H 8.790 8.790 8.536 0.254 RESID 6 (V): HA 3.820 3.820 3.648 0.172 RESID 6 (V): CA 63.220 63.220 63.770 -0.550 RESID 6 (V): CB 30.200 30.200 30.962 -0.762 RESID 6 (V): H 8.250 8.250 8.660 -0.410 RESID 7 (S): HA 4.480 4.480 4.170 0.310 RESID 7 (S): CA 57.600 57.600 59.305 -1.705 RESID 7 (S): CB 63.210 63.210 62.277 0.933 RESID 7 (S): H 7.790 7.790 8.417 -0.627 RESID 8 (F): HA 4.850 4.850 4.828 0.022 RESID 8 (F): CB 38.800 38.800 40.691 -1.891 RESID 8 (F): H 7.190 7.190 7.499 -0.309 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.304 18.026 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.374 ----- -0.884 10.468 0.332 RESID 4 (C): ----- 0.717 ----- -4.297 19.835 -0.140 RESID 5 (G): ----- ----- ----- -3.261 ----- 0.254 RESID 6 (V): ----- 0.172 ----- -0.550 -0.762 -0.410 RESID 7 (S): ----- 0.310 ----- -1.705 0.933 -0.627 RESID 8 (F): ----- 0.022 ----- ----- -1.891 -0.309 RESID 9 (C): ----- 0.326 ----- -2.312 18.026 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 9 Average Difference: -0.178 +/- 0.359 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.398 ppm Count: 7 Average Difference: 2.051 +/- 1.342 ppm DATA CS_STAT_INFO CB RMS: 10.926 ppm Count: 7 Average Difference: -6.424 +/- 9.546 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 8 Average Difference: 0.060 +/- 0.361 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.495 0.025 RESID 2 (V): CA 60.400 60.400 61.109 -0.709 RESID 2 (V): CB 32.940 32.940 34.484 -1.544 RESID 2 (V): H 8.430 8.430 8.163 0.267 RESID 3 (C): HA 4.880 4.880 4.484 0.396 RESID 3 (C): CA 56.970 56.970 57.786 -0.816 RESID 3 (C): CB 36.700 36.700 26.532 10.168 RESID 3 (C): H 8.630 8.630 8.270 0.360 RESID 4 (C): HA 5.140 5.140 4.423 0.717 RESID 4 (C): CA 54.800 54.800 59.097 -4.297 RESID 4 (C): CB 45.970 45.970 26.136 19.834 RESID 4 (C): H 8.790 8.790 8.929 -0.139 RESID 5 (G): CA 41.830 41.830 45.226 -3.396 RESID 5 (G): H 8.790 8.790 8.466 0.324 RESID 6 (V): HA 3.820 3.820 3.785 0.035 RESID 6 (V): CA 63.220 63.220 63.663 -0.442 RESID 6 (V): CB 30.200 30.200 30.754 -0.554 RESID 6 (V): H 8.250 8.250 8.601 -0.351 RESID 7 (S): HA 4.480 4.480 4.179 0.301 RESID 7 (S): CA 57.600 57.600 59.669 -2.069 RESID 7 (S): CB 63.210 63.210 62.295 0.915 RESID 7 (S): H 7.790 7.790 8.544 -0.754 RESID 8 (F): HA 4.850 4.850 4.809 0.041 RESID 8 (F): CB 38.800 38.800 40.808 -2.008 RESID 8 (F): H 7.190 7.190 7.529 -0.339 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.153 -2.313 RESID 9 (C): CB 46.330 46.330 28.303 18.027 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.396 ----- -0.816 10.168 0.360 RESID 4 (C): ----- 0.717 ----- -4.297 19.834 -0.139 RESID 5 (G): ----- ----- ----- -3.396 ----- 0.324 RESID 6 (V): ----- 0.035 ----- -0.442 -0.554 -0.351 RESID 7 (S): ----- 0.301 ----- -2.069 0.915 -0.754 RESID 8 (F): ----- 0.041 ----- ----- -2.008 -0.339 RESID 9 (C): ----- 0.327 ----- -2.313 18.027 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 9 Average Difference: -0.181 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.420 ppm Count: 7 Average Difference: 2.006 +/- 1.462 ppm DATA CS_STAT_INFO CB RMS: 10.885 ppm Count: 7 Average Difference: -6.406 +/- 9.505 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 8 Average Difference: 0.054 +/- 0.405 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.629 -0.109 RESID 2 (V): CA 60.400 60.400 61.057 -0.657 RESID 2 (V): CB 32.940 32.940 34.417 -1.477 RESID 2 (V): H 8.430 8.430 8.251 0.179 RESID 3 (C): HA 4.880 4.880 4.493 0.387 RESID 3 (C): CA 56.970 56.970 57.852 -0.882 RESID 3 (C): CB 36.700 36.700 26.119 10.581 RESID 3 (C): H 8.630 8.630 8.297 0.333 RESID 4 (C): HA 5.140 5.140 4.425 0.715 RESID 4 (C): CA 54.800 54.800 59.104 -4.304 RESID 4 (C): CB 45.970 45.970 26.137 19.833 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.239 -3.409 RESID 5 (G): H 8.790 8.790 8.483 0.307 RESID 6 (V): HA 3.820 3.820 3.798 0.022 RESID 6 (V): CA 63.220 63.220 63.660 -0.440 RESID 6 (V): CB 30.200 30.200 30.427 -0.227 RESID 6 (V): H 8.250 8.250 8.646 -0.396 RESID 7 (S): HA 4.480 4.480 4.143 0.337 RESID 7 (S): CA 57.600 57.600 59.408 -1.808 RESID 7 (S): CB 63.210 63.210 62.370 0.840 RESID 7 (S): H 7.790 7.790 8.454 -0.664 RESID 8 (F): HA 4.850 4.850 4.828 0.022 RESID 8 (F): CB 38.800 38.800 40.691 -1.891 RESID 8 (F): H 7.190 7.190 7.499 -0.309 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.151 -2.312 RESID 9 (C): CB 46.330 46.330 28.308 18.022 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.387 ----- -0.882 10.581 0.333 RESID 4 (C): ----- 0.715 ----- -4.304 19.833 -0.140 RESID 5 (G): ----- ----- ----- -3.409 ----- 0.307 RESID 6 (V): ----- 0.022 ----- -0.440 -0.227 -0.396 RESID 7 (S): ----- 0.337 ----- -1.808 0.840 -0.664 RESID 8 (F): ----- 0.022 ----- ----- -1.891 -0.309 RESID 9 (C): ----- 0.327 ----- -2.312 18.022 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.167 +/- 0.361 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: 2.395 ppm Count: 7 Average Difference: 1.973 +/- 1.467 ppm DATA CS_STAT_INFO CB RMS: 10.932 ppm Count: 7 Average Difference: -6.526 +/- 9.474 ppm DATA CS_STAT_INFO HN RMS: 0.352 ppm Count: 8 Average Difference: 0.061 +/- 0.370 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.476 0.044 RESID 2 (V): CA 60.400 60.400 61.817 -1.417 RESID 2 (V): CB 32.940 32.940 34.628 -1.688 RESID 2 (V): H 8.430 8.430 8.215 0.215 RESID 3 (C): HA 4.880 4.880 4.512 0.368 RESID 3 (C): CA 56.970 56.970 57.859 -0.889 RESID 3 (C): CB 36.700 36.700 26.283 10.417 RESID 3 (C): H 8.630 8.630 8.291 0.339 RESID 4 (C): HA 5.140 5.140 4.424 0.716 RESID 4 (C): CA 54.800 54.800 59.101 -4.301 RESID 4 (C): CB 45.970 45.970 26.142 19.828 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.157 -3.327 RESID 5 (G): H 8.790 8.790 8.610 0.180 RESID 6 (V): HA 3.820 3.820 3.744 0.076 RESID 6 (V): CA 63.220 63.220 64.063 -0.843 RESID 6 (V): CB 30.200 30.200 30.741 -0.541 RESID 6 (V): H 8.250 8.250 8.685 -0.435 RESID 7 (S): HA 4.480 4.480 4.153 0.327 RESID 7 (S): CA 57.600 57.600 59.291 -1.691 RESID 7 (S): CB 63.210 63.210 62.322 0.888 RESID 7 (S): H 7.790 7.790 8.456 -0.666 RESID 8 (F): HA 4.850 4.850 4.831 0.019 RESID 8 (F): CB 38.800 38.800 40.679 -1.879 RESID 8 (F): H 7.190 7.190 7.497 -0.307 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.151 -2.311 RESID 9 (C): CB 46.330 46.330 28.308 18.023 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.368 ----- -0.889 10.417 0.339 RESID 4 (C): ----- 0.716 ----- -4.301 19.828 -0.140 RESID 5 (G): ----- ----- ----- -3.327 ----- 0.180 RESID 6 (V): ----- 0.076 ----- -0.843 -0.541 -0.435 RESID 7 (S): ----- 0.327 ----- -1.691 0.888 -0.666 RESID 8 (F): ----- 0.019 ----- ----- -1.879 -0.307 RESID 9 (C): ----- 0.327 ----- -2.311 18.023 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 9 Average Difference: -0.181 +/- 0.351 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.428 ppm Count: 7 Average Difference: 2.111 +/- 1.296 ppm DATA CS_STAT_INFO CB RMS: 10.915 ppm Count: 7 Average Difference: -6.435 +/- 9.522 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 8 Average Difference: 0.077 +/- 0.365 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.522 -0.002 RESID 2 (V): CA 60.400 60.400 61.370 -0.969 RESID 2 (V): CB 32.940 32.940 34.176 -1.236 RESID 2 (V): H 8.430 8.430 8.279 0.151 RESID 3 (C): HA 4.880 4.880 4.495 0.385 RESID 3 (C): CA 56.970 56.970 57.743 -0.773 RESID 3 (C): CB 36.700 36.700 26.427 10.274 RESID 3 (C): H 8.630 8.630 8.269 0.361 RESID 4 (C): HA 5.140 5.140 4.426 0.714 RESID 4 (C): CA 54.800 54.800 59.100 -4.300 RESID 4 (C): CB 45.970 45.970 26.136 19.834 RESID 4 (C): H 8.790 8.790 8.931 -0.141 RESID 5 (G): CA 41.830 41.830 45.128 -3.298 RESID 5 (G): H 8.790 8.790 8.612 0.178 RESID 6 (V): HA 3.820 3.820 3.723 0.097 RESID 6 (V): CA 63.220 63.220 63.941 -0.721 RESID 6 (V): CB 30.200 30.200 30.833 -0.633 RESID 6 (V): H 8.250 8.250 8.670 -0.420 RESID 7 (S): HA 4.480 4.480 4.160 0.320 RESID 7 (S): CA 57.600 57.600 59.354 -1.754 RESID 7 (S): CB 63.210 63.210 62.306 0.904 RESID 7 (S): H 7.790 7.790 8.451 -0.661 RESID 8 (F): HA 4.850 4.850 4.832 0.018 RESID 8 (F): CB 38.800 38.800 40.676 -1.876 RESID 8 (F): H 7.190 7.190 7.498 -0.308 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.302 18.028 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.385 ----- -0.773 10.274 0.361 RESID 4 (C): ----- 0.714 ----- -4.300 19.834 -0.141 RESID 5 (G): ----- ----- ----- -3.298 ----- 0.178 RESID 6 (V): ----- 0.097 ----- -0.721 -0.633 -0.420 RESID 7 (S): ----- 0.320 ----- -1.754 0.904 -0.661 RESID 8 (F): ----- 0.018 ----- ----- -1.876 -0.308 RESID 9 (C): ----- 0.327 ----- -2.312 18.028 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.177 +/- 0.356 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: 2.386 ppm Count: 7 Average Difference: 2.018 +/- 1.374 ppm DATA CS_STAT_INFO CB RMS: 10.890 ppm Count: 7 Average Difference: -6.471 +/- 9.462 ppm DATA CS_STAT_INFO HN RMS: 0.345 ppm Count: 8 Average Difference: 0.080 +/- 0.359 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.685 -0.165 RESID 2 (V): CA 60.400 60.400 60.345 0.055 RESID 2 (V): CB 32.940 32.940 34.297 -1.357 RESID 2 (V): H 8.430 8.430 8.083 0.347 RESID 3 (C): HA 4.880 4.880 4.465 0.415 RESID 3 (C): CA 56.970 56.970 57.761 -0.791 RESID 3 (C): CB 36.700 36.700 26.486 10.214 RESID 3 (C): H 8.630 8.630 8.267 0.363 RESID 4 (C): HA 5.140 5.140 4.425 0.715 RESID 4 (C): CA 54.800 54.800 59.103 -4.303 RESID 4 (C): CB 45.970 45.970 26.136 19.834 RESID 4 (C): H 8.790 8.790 8.931 -0.141 RESID 5 (G): CA 41.830 41.830 45.245 -3.415 RESID 5 (G): H 8.790 8.790 8.501 0.289 RESID 6 (V): HA 3.820 3.820 3.799 0.021 RESID 6 (V): CA 63.220 63.220 63.795 -0.575 RESID 6 (V): CB 30.200 30.200 30.466 -0.266 RESID 6 (V): H 8.250 8.250 8.660 -0.410 RESID 7 (S): HA 4.480 4.480 4.152 0.328 RESID 7 (S): CA 57.600 57.600 59.446 -1.846 RESID 7 (S): CB 63.210 63.210 62.364 0.846 RESID 7 (S): H 7.790 7.790 8.488 -0.698 RESID 8 (F): HA 4.850 4.850 4.819 0.031 RESID 8 (F): CB 38.800 38.800 40.733 -1.933 RESID 8 (F): H 7.190 7.190 7.512 -0.322 RESID 9 (C): HA 5.700 5.700 5.373 0.327 RESID 9 (C): CA 54.840 54.840 57.152 -2.312 RESID 9 (C): CB 46.330 46.330 28.306 18.024 RESID 9 (C): H 8.800 8.800 8.602 0.198 N HA C CA CB H RESID 3 (C): ----- 0.415 ----- -0.791 10.214 0.363 RESID 4 (C): ----- 0.715 ----- -4.303 19.834 -0.141 RESID 5 (G): ----- ----- ----- -3.415 ----- 0.289 RESID 6 (V): ----- 0.021 ----- -0.575 -0.266 -0.410 RESID 7 (S): ----- 0.328 ----- -1.846 0.846 -0.698 RESID 8 (F): ----- 0.031 ----- ----- -1.933 -0.322 RESID 9 (C): ----- 0.327 ----- -2.312 18.024 0.198 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.383 ppm Count: 9 Average Difference: -0.165 +/- 0.367 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: 2.387 ppm Count: 7 Average Difference: 1.884 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 10.882 ppm Count: 7 Average Difference: -6.480 +/- 9.443 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 8 Average Difference: 0.046 +/- 0.403 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 2 (V): HA 4.520 4.520 4.602 -0.082 RESID 2 (V): CA 60.400 60.400 60.859 -0.459 RESID 2 (V): CB 32.940 32.940 34.137 -1.197 RESID 2 (V): H 8.430 8.430 8.273 0.157 RESID 3 (C): HA 4.880 4.880 4.489 0.391 RESID 3 (C): CA 56.970 56.970 57.731 -0.761 RESID 3 (C): CB 36.700 36.700 26.328 10.371 RESID 3 (C): H 8.630 8.630 8.268 0.362 RESID 4 (C): HA 5.140 5.140 4.425 0.715 RESID 4 (C): CA 54.800 54.800 59.104 -4.304 RESID 4 (C): CB 45.970 45.970 26.140 19.831 RESID 4 (C): H 8.790 8.790 8.930 -0.140 RESID 5 (G): CA 41.830 41.830 45.183 -3.353 RESID 5 (G): H 8.790 8.790 8.602 0.188 RESID 6 (V): HA 3.820 3.820 3.769 0.051 RESID 6 (V): CA 63.220 63.220 64.131 -0.911 RESID 6 (V): CB 30.200 30.200 30.660 -0.460 RESID 6 (V): H 8.250 8.250 8.683 -0.433 RESID 7 (S): HA 4.480 4.480 4.148 0.332 RESID 7 (S): CA 57.600 57.600 59.288 -1.688 RESID 7 (S): CB 63.210 63.210 62.334 0.876 RESID 7 (S): H 7.790 7.790 8.461 -0.671 RESID 8 (F): HA 4.850 4.850 4.830 0.020 RESID 8 (F): CB 38.800 38.800 40.680 -1.880 RESID 8 (F): H 7.190 7.190 7.497 -0.307 RESID 9 (C): HA 5.700 5.700 5.374 0.326 RESID 9 (C): CA 54.840 54.840 57.150 -2.310 RESID 9 (C): CB 46.330 46.330 28.316 18.014 RESID 9 (C): H 8.800 8.800 8.601 0.199 N HA C CA CB H RESID 3 (C): ----- 0.391 ----- -0.761 10.371 0.362 RESID 4 (C): ----- 0.715 ----- -4.304 19.831 -0.140 RESID 5 (G): ----- ----- ----- -3.353 ----- 0.188 RESID 6 (V): ----- 0.051 ----- -0.911 -0.460 -0.433 RESID 7 (S): ----- 0.332 ----- -1.688 0.876 -0.671 RESID 8 (F): ----- 0.020 ----- ----- -1.880 -0.307 RESID 9 (C): ----- 0.326 ----- -2.310 18.014 0.199 DATA CS_STAT_INFO N RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO HA RMS: 0.379 ppm Count: 9 Average Difference: -0.169 +/- 0.360 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: 2.378 ppm Count: 7 Average Difference: 1.969 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 10.897 ppm Count: 7 Average Difference: -6.508 +/- 9.441 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 8 Average Difference: 0.081 +/- 0.364 ppm