For BMRB entry 17872: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.543 0.057 RESID 3 (T): HA 4.720 4.720 5.045 -0.325 RESID 3 (T): C 174.220 174.220 173.437 0.783 RESID 3 (T): CA 59.880 59.880 61.530 -1.650 RESID 3 (T): CB 79.960 79.960 70.681 9.279 RESID 3 (T): H 8.570 8.570 8.802 -0.232 RESID 4 (T): N 112.300 112.300 113.924 -1.624 RESID 4 (T): HA 4.630 4.630 4.529 0.101 RESID 4 (T): C 173.360 173.360 173.748 -0.388 RESID 4 (T): CA 59.240 59.240 61.216 -1.976 RESID 4 (T): CB 78.730 78.730 70.803 7.927 RESID 4 (T): H 8.730 8.730 8.010 0.720 RESID 5 (T): N 115.800 115.800 115.894 -0.094 RESID 5 (T): HA 4.530 4.530 4.502 0.028 RESID 5 (T): CA 59.620 59.620 60.033 -0.413 RESID 5 (T): CB 69.760 69.760 69.812 -0.052 RESID 5 (T): H 8.240 8.240 8.177 0.063 RESID 6 (P): HA 4.360 4.360 4.293 0.067 RESID 6 (P): CA 62.910 62.910 63.105 -0.195 RESID 6 (P): CB 32.130 32.130 31.545 0.585 RESID 7 (L): N 123.300 123.300 126.609 -3.309 RESID 7 (L): HA 4.240 4.240 4.324 -0.084 RESID 7 (L): CA 55.430 55.430 55.367 0.063 RESID 7 (L): CB 42.210 42.210 42.090 0.120 RESID 7 (L): H 8.310 8.310 8.281 0.029 N HA C CA CB H RESID 4 (T): -1.624 0.101 -0.388 -1.976 7.927 0.720 RESID 5 (T): -0.094 0.028 ----- -0.413 -0.052 0.063 RESID 6 (P): ----- 0.067 ----- -0.195 0.585 ----- RESID 7 (L): -3.309 -0.084 ----- 0.063 0.120 0.029 DATA CS_STAT_INFO N RMS: 1.844 ppm Count: 4 Average Difference: 1.242 +/- 1.573 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 5 Average Difference: 0.043 +/- 0.172 ppm DATA CS_STAT_INFO C RMS: 0.618 ppm Count: 2 Average Difference: -0.198 +/- 0.828 ppm DATA CS_STAT_INFO CA RMS: 1.170 ppm Count: 5 Average Difference: 0.834 +/- 0.917 ppm DATA CS_STAT_INFO CB RMS: 5.464 ppm Count: 5 Average Difference: -3.572 +/- 4.624 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 4 Average Difference: -0.145 +/- 0.406 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.959 0.641 RESID 3 (T): HA 4.720 4.720 4.977 -0.257 RESID 3 (T): C 174.220 174.220 173.889 0.331 RESID 3 (T): CA 59.880 59.880 61.467 -1.587 RESID 3 (T): CB 79.960 79.960 71.164 8.796 RESID 3 (T): H 8.570 8.570 8.723 -0.153 RESID 4 (T): N 112.300 112.300 114.170 -1.870 RESID 4 (T): HA 4.630 4.630 4.550 0.080 RESID 4 (T): C 173.360 173.360 174.397 -1.037 RESID 4 (T): CA 59.240 59.240 60.962 -1.722 RESID 4 (T): CB 78.730 78.730 69.927 8.803 RESID 4 (T): H 8.730 8.730 8.163 0.567 RESID 5 (T): N 115.800 115.800 114.140 1.660 RESID 5 (T): HA 4.530 4.530 4.596 -0.066 RESID 5 (T): CA 59.620 59.620 60.136 -0.516 RESID 5 (T): CB 69.760 69.760 69.176 0.584 RESID 5 (T): H 8.240 8.240 8.249 -0.009 RESID 6 (P): HA 4.360 4.360 4.548 -0.188 RESID 6 (P): CA 62.910 62.910 62.666 0.244 RESID 6 (P): CB 32.130 32.130 31.814 0.316 RESID 7 (L): N 123.300 123.300 126.736 -3.436 RESID 7 (L): HA 4.240 4.240 4.304 -0.064 RESID 7 (L): CA 55.430 55.430 54.855 0.575 RESID 7 (L): CB 42.210 42.210 39.246 2.964 RESID 7 (L): H 8.310 8.310 8.651 -0.341 N HA C CA CB H RESID 4 (T): -1.870 0.080 -1.037 -1.722 8.803 0.567 RESID 5 (T): 1.660 -0.066 ----- -0.516 0.584 -0.009 RESID 6 (P): ----- -0.188 ----- 0.244 0.316 ----- RESID 7 (L): -3.436 -0.064 ----- 0.575 2.964 -0.341 DATA CS_STAT_INFO N RMS: 2.149 ppm Count: 4 Average Difference: 0.751 +/- 2.325 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 5 Average Difference: 0.099 +/- 0.129 ppm DATA CS_STAT_INFO C RMS: 0.770 ppm Count: 2 Average Difference: 0.353 +/- 0.967 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 5 Average Difference: 0.601 +/- 1.041 ppm DATA CS_STAT_INFO CB RMS: 5.729 ppm Count: 5 Average Difference: -4.293 +/- 4.241 ppm DATA CS_STAT_INFO HN RMS: 0.340 ppm Count: 4 Average Difference: -0.016 +/- 0.392 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.276 0.324 RESID 3 (T): HA 4.720 4.720 5.032 -0.312 RESID 3 (T): C 174.220 174.220 173.347 0.873 RESID 3 (T): CA 59.880 59.880 61.174 -1.294 RESID 3 (T): CB 79.960 79.960 71.627 8.333 RESID 3 (T): H 8.570 8.570 8.775 -0.205 RESID 4 (T): N 112.300 112.300 114.138 -1.838 RESID 4 (T): HA 4.630 4.630 4.519 0.111 RESID 4 (T): C 173.360 173.360 173.940 -0.580 RESID 4 (T): CA 59.240 59.240 61.118 -1.878 RESID 4 (T): CB 78.730 78.730 71.055 7.675 RESID 4 (T): H 8.730 8.730 8.161 0.569 RESID 5 (T): N 115.800 115.800 115.033 0.767 RESID 5 (T): HA 4.530 4.530 4.527 0.003 RESID 5 (T): CA 59.620 59.620 60.345 -0.725 RESID 5 (T): CB 69.760 69.760 68.958 0.802 RESID 5 (T): H 8.240 8.240 8.121 0.119 RESID 6 (P): HA 4.360 4.360 4.274 0.086 RESID 6 (P): CA 62.910 62.910 63.228 -0.318 RESID 6 (P): CB 32.130 32.130 31.800 0.330 RESID 7 (L): N 123.300 123.300 125.233 -1.933 RESID 7 (L): HA 4.240 4.240 4.369 -0.129 RESID 7 (L): CA 55.430 55.430 54.874 0.556 RESID 7 (L): CB 42.210 42.210 42.564 -0.354 RESID 7 (L): H 8.310 8.310 8.180 0.130 N HA C CA CB H RESID 4 (T): -1.838 0.111 -0.580 -1.878 7.675 0.569 RESID 5 (T): 0.767 0.003 ----- -0.725 0.802 0.119 RESID 6 (P): ----- 0.086 ----- -0.318 0.330 ----- RESID 7 (L): -1.933 -0.129 ----- 0.556 -0.354 0.130 DATA CS_STAT_INFO N RMS: 1.397 ppm Count: 4 Average Difference: 0.670 +/- 1.416 ppm DATA CS_STAT_INFO HA RMS: 0.163 ppm Count: 5 Average Difference: 0.048 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.741 ppm Count: 2 Average Difference: -0.146 +/- 1.027 ppm DATA CS_STAT_INFO CA RMS: 1.108 ppm Count: 5 Average Difference: 0.732 +/- 0.930 ppm DATA CS_STAT_INFO CB RMS: 5.084 ppm Count: 5 Average Difference: -3.357 +/- 4.268 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 4 Average Difference: -0.153 +/- 0.318 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.016 -0.416 RESID 3 (T): HA 4.720 4.720 4.622 0.098 RESID 3 (T): C 174.220 174.220 173.331 0.889 RESID 3 (T): CA 59.880 59.880 61.110 -1.230 RESID 3 (T): CB 79.960 79.960 70.639 9.321 RESID 3 (T): H 8.570 8.570 8.274 0.296 RESID 4 (T): N 112.300 112.300 112.375 -0.075 RESID 4 (T): HA 4.630 4.630 4.597 0.033 RESID 4 (T): C 173.360 173.360 173.690 -0.330 RESID 4 (T): CA 59.240 59.240 62.497 -3.257 RESID 4 (T): CB 78.730 78.730 70.595 8.135 RESID 4 (T): H 8.730 8.730 8.232 0.498 RESID 5 (T): N 115.800 115.800 117.388 -1.588 RESID 5 (T): HA 4.530 4.530 4.666 -0.136 RESID 5 (T): CA 59.620 59.620 61.617 -1.997 RESID 5 (T): CB 69.760 69.760 69.001 0.758 RESID 5 (T): H 8.240 8.240 8.209 0.031 RESID 6 (P): HA 4.360 4.360 4.574 -0.214 RESID 6 (P): CA 62.910 62.910 62.779 0.131 RESID 6 (P): CB 32.130 32.130 31.773 0.357 RESID 7 (L): N 123.300 123.300 121.031 2.269 RESID 7 (L): HA 4.240 4.240 4.306 -0.066 RESID 7 (L): CA 55.430 55.430 54.855 0.575 RESID 7 (L): CB 42.210 42.210 42.122 0.088 RESID 7 (L): H 8.310 8.310 7.642 0.668 N HA C CA CB H RESID 4 (T): -0.075 0.033 -0.330 -3.257 8.135 0.498 RESID 5 (T): -1.588 -0.136 ----- -1.997 0.758 0.031 RESID 6 (P): ----- -0.214 ----- 0.131 0.357 ----- RESID 7 (L): 2.269 -0.066 ----- 0.575 0.088 0.668 DATA CS_STAT_INFO N RMS: 1.401 ppm Count: 4 Average Difference: -0.048 +/- 1.617 ppm DATA CS_STAT_INFO HA RMS: 0.126 ppm Count: 5 Average Difference: 0.057 +/- 0.126 ppm DATA CS_STAT_INFO C RMS: 0.671 ppm Count: 2 Average Difference: -0.280 +/- 0.862 ppm DATA CS_STAT_INFO CA RMS: 1.814 ppm Count: 5 Average Difference: 1.156 +/- 1.564 ppm DATA CS_STAT_INFO CB RMS: 5.546 ppm Count: 5 Average Difference: -3.732 +/- 4.586 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 4 Average Difference: -0.373 +/- 0.274 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.071 0.529 RESID 3 (T): HA 4.720 4.720 5.060 -0.340 RESID 3 (T): C 174.220 174.220 173.324 0.896 RESID 3 (T): CA 59.880 59.880 61.287 -1.407 RESID 3 (T): CB 79.960 79.960 71.221 8.739 RESID 3 (T): H 8.570 8.570 8.679 -0.109 RESID 4 (T): N 112.300 112.300 113.765 -1.465 RESID 4 (T): HA 4.630 4.630 4.525 0.105 RESID 4 (T): C 173.360 173.360 173.739 -0.379 RESID 4 (T): CA 59.240 59.240 61.480 -2.240 RESID 4 (T): CB 78.730 78.730 70.868 7.862 RESID 4 (T): H 8.730 8.730 8.141 0.589 RESID 5 (T): N 115.800 115.800 117.568 -1.768 RESID 5 (T): HA 4.530 4.530 4.548 -0.018 RESID 5 (T): CA 59.620 59.620 60.735 -1.115 RESID 5 (T): CB 69.760 69.760 69.556 0.204 RESID 5 (T): H 8.240 8.240 8.250 -0.010 RESID 6 (P): HA 4.360 4.360 4.312 0.048 RESID 6 (P): CA 62.910 62.910 63.068 -0.158 RESID 6 (P): CB 32.130 32.130 32.032 0.098 RESID 7 (L): N 123.300 123.300 124.592 -1.292 RESID 7 (L): HA 4.240 4.240 4.343 -0.103 RESID 7 (L): CA 55.430 55.430 54.891 0.539 RESID 7 (L): CB 42.210 42.210 41.173 1.037 RESID 7 (L): H 8.310 8.310 8.239 0.071 N HA C CA CB H RESID 4 (T): -1.465 0.105 -0.379 -2.240 7.862 0.589 RESID 5 (T): -1.768 -0.018 ----- -1.115 0.204 -0.010 RESID 6 (P): ----- 0.048 ----- -0.158 0.098 ----- RESID 7 (L): -1.292 -0.103 ----- 0.539 1.037 0.071 DATA CS_STAT_INFO N RMS: 1.344 ppm Count: 4 Average Difference: 0.999 +/- 1.037 ppm DATA CS_STAT_INFO HA RMS: 0.168 ppm Count: 5 Average Difference: 0.062 +/- 0.174 ppm DATA CS_STAT_INFO C RMS: 0.688 ppm Count: 2 Average Difference: -0.258 +/- 0.902 ppm DATA CS_STAT_INFO CA RMS: 1.308 ppm Count: 5 Average Difference: 0.876 +/- 1.086 ppm DATA CS_STAT_INFO CB RMS: 5.278 ppm Count: 5 Average Difference: -3.588 +/- 4.328 ppm DATA CS_STAT_INFO HN RMS: 0.301 ppm Count: 4 Average Difference: -0.135 +/- 0.311 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.593 -0.993 RESID 3 (T): HA 4.720 4.720 5.070 -0.350 RESID 3 (T): C 174.220 174.220 174.117 0.103 RESID 3 (T): CA 59.880 59.880 61.614 -1.734 RESID 3 (T): CB 79.960 79.960 70.340 9.620 RESID 3 (T): H 8.570 8.570 8.606 -0.036 RESID 4 (T): N 112.300 112.300 112.736 -0.436 RESID 4 (T): HA 4.630 4.630 4.475 0.155 RESID 4 (T): C 173.360 173.360 173.608 -0.248 RESID 4 (T): CA 59.240 59.240 60.934 -1.694 RESID 4 (T): CB 78.730 78.730 70.472 8.258 RESID 4 (T): H 8.730 8.730 8.024 0.706 RESID 5 (T): N 115.800 115.800 115.585 0.215 RESID 5 (T): HA 4.530 4.530 4.518 0.012 RESID 5 (T): CA 59.620 59.620 59.373 0.246 RESID 5 (T): CB 69.760 69.760 69.791 -0.031 RESID 5 (T): H 8.240 8.240 8.116 0.124 RESID 6 (P): HA 4.360 4.360 4.373 -0.013 RESID 6 (P): CA 62.910 62.910 63.888 -0.978 RESID 6 (P): CB 32.130 32.130 31.207 0.923 RESID 7 (L): N 123.300 123.300 124.740 -1.440 RESID 7 (L): HA 4.240 4.240 4.748 -0.508 RESID 7 (L): CA 55.430 55.430 54.807 0.623 RESID 7 (L): CB 42.210 42.210 43.538 -1.328 RESID 7 (L): H 8.310 8.310 8.022 0.288 N HA C CA CB H RESID 4 (T): -0.436 0.155 -0.248 -1.694 8.258 0.706 RESID 5 (T): 0.215 0.012 ----- 0.246 -0.031 0.124 RESID 6 (P): ----- -0.013 ----- -0.978 0.923 ----- RESID 7 (L): -1.440 -0.508 ----- 0.623 -1.328 0.288 DATA CS_STAT_INFO N RMS: 0.908 ppm Count: 4 Average Difference: 0.663 +/- 0.715 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 5 Average Difference: 0.141 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.190 ppm Count: 2 Average Difference: 0.073 +/- 0.248 ppm DATA CS_STAT_INFO CA RMS: 1.207 ppm Count: 5 Average Difference: 0.707 +/- 1.093 ppm DATA CS_STAT_INFO CB RMS: 5.716 ppm Count: 5 Average Difference: -3.488 +/- 5.062 ppm DATA CS_STAT_INFO HN RMS: 0.387 ppm Count: 4 Average Difference: -0.270 +/- 0.319 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.864 -1.264 RESID 3 (T): HA 4.720 4.720 5.037 -0.317 RESID 3 (T): C 174.220 174.220 174.236 -0.016 RESID 3 (T): CA 59.880 59.880 61.826 -1.946 RESID 3 (T): CB 79.960 79.960 70.374 9.585 RESID 3 (T): H 8.570 8.570 8.536 0.034 RESID 4 (T): N 112.300 112.300 113.801 -1.501 RESID 4 (T): HA 4.630 4.630 4.514 0.116 RESID 4 (T): C 173.360 173.360 173.735 -0.375 RESID 4 (T): CA 59.240 59.240 61.334 -2.094 RESID 4 (T): CB 78.730 78.730 70.508 8.222 RESID 4 (T): H 8.730 8.730 8.060 0.670 RESID 5 (T): N 115.800 115.800 115.295 0.505 RESID 5 (T): HA 4.530 4.530 4.585 -0.055 RESID 5 (T): CA 59.620 59.620 59.988 -0.368 RESID 5 (T): CB 69.760 69.760 69.694 0.066 RESID 5 (T): H 8.240 8.240 7.960 0.280 RESID 6 (P): HA 4.360 4.360 4.369 -0.009 RESID 6 (P): CA 62.910 62.910 63.715 -0.805 RESID 6 (P): CB 32.130 32.130 31.524 0.606 RESID 7 (L): N 123.300 123.300 123.699 -0.399 RESID 7 (L): HA 4.240 4.240 4.323 -0.083 RESID 7 (L): CA 55.430 55.430 54.938 0.492 RESID 7 (L): CB 42.210 42.210 42.295 -0.085 RESID 7 (L): H 8.310 8.310 7.953 0.357 N HA C CA CB H RESID 4 (T): -1.501 0.116 -0.375 -2.094 8.222 0.670 RESID 5 (T): 0.505 -0.055 ----- -0.368 0.066 0.280 RESID 6 (P): ----- -0.009 ----- -0.805 0.606 ----- RESID 7 (L): -0.399 -0.083 ----- 0.492 -0.085 0.357 DATA CS_STAT_INFO N RMS: 1.033 ppm Count: 4 Average Difference: 0.665 +/- 0.912 ppm DATA CS_STAT_INFO HA RMS: 0.157 ppm Count: 5 Average Difference: 0.070 +/- 0.158 ppm DATA CS_STAT_INFO C RMS: 0.265 ppm Count: 2 Average Difference: 0.195 +/- 0.254 ppm DATA CS_STAT_INFO CA RMS: 1.356 ppm Count: 5 Average Difference: 0.944 +/- 1.088 ppm DATA CS_STAT_INFO CB RMS: 5.654 ppm Count: 5 Average Difference: -3.679 +/- 4.801 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 4 Average Difference: -0.335 +/- 0.262 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.667 0.933 RESID 3 (T): HA 4.720 4.720 5.076 -0.356 RESID 3 (T): C 174.220 174.220 173.482 0.738 RESID 3 (T): CA 59.880 59.880 61.471 -1.591 RESID 3 (T): CB 79.960 79.960 71.142 8.818 RESID 3 (T): H 8.570 8.570 8.838 -0.268 RESID 4 (T): N 112.300 112.300 113.001 -0.701 RESID 4 (T): HA 4.630 4.630 4.560 0.070 RESID 4 (T): C 173.360 173.360 173.924 -0.564 RESID 4 (T): CA 59.240 59.240 61.060 -1.820 RESID 4 (T): CB 78.730 78.730 70.549 8.181 RESID 4 (T): H 8.730 8.730 8.149 0.581 RESID 5 (T): N 115.800 115.800 114.093 1.707 RESID 5 (T): HA 4.530 4.530 4.585 -0.055 RESID 5 (T): CA 59.620 59.620 60.112 -0.492 RESID 5 (T): CB 69.760 69.760 69.383 0.377 RESID 5 (T): H 8.240 8.240 8.115 0.125 RESID 6 (P): HA 4.360 4.360 4.532 -0.172 RESID 6 (P): CA 62.910 62.910 63.284 -0.374 RESID 6 (P): CB 32.130 32.130 31.415 0.716 RESID 7 (L): N 123.300 123.300 125.482 -2.182 RESID 7 (L): HA 4.240 4.240 4.462 -0.222 RESID 7 (L): CA 55.430 55.430 55.612 -0.182 RESID 7 (L): CB 42.210 42.210 43.105 -0.895 RESID 7 (L): H 8.310 8.310 8.241 0.069 N HA C CA CB H RESID 4 (T): -0.701 0.070 -0.564 -1.820 8.181 0.581 RESID 5 (T): 1.707 -0.055 ----- -0.492 0.377 0.125 RESID 6 (P): ----- -0.172 ----- -0.374 0.716 ----- RESID 7 (L): -2.182 -0.222 ----- -0.182 -0.895 0.069 DATA CS_STAT_INFO N RMS: 1.503 ppm Count: 4 Average Difference: 0.061 +/- 1.734 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 5 Average Difference: 0.147 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.657 ppm Count: 2 Average Difference: -0.087 +/- 0.921 ppm DATA CS_STAT_INFO CA RMS: 1.119 ppm Count: 5 Average Difference: 0.892 +/- 0.755 ppm DATA CS_STAT_INFO CB RMS: 5.406 ppm Count: 5 Average Difference: -3.439 +/- 4.663 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 4 Average Difference: -0.127 +/- 0.349 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 115.945 -2.345 RESID 3 (T): HA 4.720 4.720 4.517 0.203 RESID 3 (T): C 174.220 174.220 174.950 -0.730 RESID 3 (T): CA 59.880 59.880 61.628 -1.748 RESID 3 (T): CB 79.960 79.960 69.874 10.086 RESID 3 (T): H 8.570 8.570 8.182 0.388 RESID 4 (T): N 112.300 112.300 115.730 -3.430 RESID 4 (T): HA 4.630 4.630 4.537 0.093 RESID 4 (T): C 173.360 173.360 174.619 -1.259 RESID 4 (T): CA 59.240 59.240 61.234 -1.994 RESID 4 (T): CB 78.730 78.730 70.323 8.407 RESID 4 (T): H 8.730 8.730 8.272 0.458 RESID 5 (T): N 115.800 115.800 114.544 1.256 RESID 5 (T): HA 4.530 4.530 4.561 -0.031 RESID 5 (T): CA 59.620 59.620 59.742 -0.123 RESID 5 (T): CB 69.760 69.760 68.603 1.157 RESID 5 (T): H 8.240 8.240 8.032 0.208 RESID 6 (P): HA 4.360 4.360 4.319 0.041 RESID 6 (P): CA 62.910 62.910 63.161 -0.251 RESID 6 (P): CB 32.130 32.130 31.992 0.138 RESID 7 (L): N 123.300 123.300 123.353 -0.053 RESID 7 (L): HA 4.240 4.240 4.266 -0.026 RESID 7 (L): CA 55.430 55.430 55.189 0.241 RESID 7 (L): CB 42.210 42.210 40.834 1.377 RESID 7 (L): H 8.310 8.310 8.275 0.035 N HA C CA CB H RESID 4 (T): -3.430 0.093 -1.259 -1.994 8.407 0.458 RESID 5 (T): 1.256 -0.031 ----- -0.123 1.157 0.208 RESID 6 (P): ----- 0.041 ----- -0.251 0.138 ----- RESID 7 (L): -0.053 -0.026 ----- 0.241 1.377 0.035 DATA CS_STAT_INFO N RMS: 2.171 ppm Count: 4 Average Difference: 1.143 +/- 2.131 ppm DATA CS_STAT_INFO HA RMS: 0.103 ppm Count: 5 Average Difference: -0.056 +/- 0.097 ppm DATA CS_STAT_INFO C RMS: 1.029 ppm Count: 2 Average Difference: 0.994 +/- 0.374 ppm DATA CS_STAT_INFO CA RMS: 1.198 ppm Count: 5 Average Difference: 0.775 +/- 1.021 ppm DATA CS_STAT_INFO CB RMS: 5.927 ppm Count: 5 Average Difference: -4.233 +/- 4.639 ppm DATA CS_STAT_INFO HN RMS: 0.318 ppm Count: 4 Average Difference: -0.272 +/- 0.190 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.600 0.000 RESID 3 (T): HA 4.720 4.720 5.078 -0.358 RESID 3 (T): C 174.220 174.220 173.324 0.896 RESID 3 (T): CA 59.880 59.880 61.239 -1.359 RESID 3 (T): CB 79.960 79.960 71.239 8.722 RESID 3 (T): H 8.570 8.570 8.626 -0.056 RESID 4 (T): N 112.300 112.300 114.007 -1.707 RESID 4 (T): HA 4.630 4.630 4.535 0.095 RESID 4 (T): C 173.360 173.360 173.493 -0.133 RESID 4 (T): CA 59.240 59.240 61.517 -2.277 RESID 4 (T): CB 78.730 78.730 71.160 7.570 RESID 4 (T): H 8.730 8.730 8.239 0.491 RESID 5 (T): N 115.800 115.800 115.856 -0.056 RESID 5 (T): HA 4.530 4.530 4.595 -0.065 RESID 5 (T): CA 59.620 59.620 59.294 0.326 RESID 5 (T): CB 69.760 69.760 69.749 0.011 RESID 5 (T): H 8.240 8.240 8.071 0.169 RESID 6 (P): HA 4.360 4.360 4.368 -0.008 RESID 6 (P): CA 62.910 62.910 63.723 -0.813 RESID 6 (P): CB 32.130 32.130 31.181 0.949 RESID 7 (L): N 123.300 123.300 124.196 -0.896 RESID 7 (L): HA 4.240 4.240 4.503 -0.263 RESID 7 (L): CA 55.430 55.430 54.891 0.539 RESID 7 (L): CB 42.210 42.210 44.126 -1.916 RESID 7 (L): H 8.310 8.310 8.004 0.306 N HA C CA CB H RESID 4 (T): -1.707 0.095 -0.133 -2.277 7.570 0.491 RESID 5 (T): -0.056 -0.065 ----- 0.326 0.011 0.169 RESID 6 (P): ----- -0.008 ----- -0.813 0.949 ----- RESID 7 (L): -0.896 -0.263 ----- 0.539 -1.916 0.306 DATA CS_STAT_INFO N RMS: 0.964 ppm Count: 4 Average Difference: 0.665 +/- 0.807 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 5 Average Difference: 0.120 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 0.641 ppm Count: 2 Average Difference: -0.382 +/- 0.728 ppm DATA CS_STAT_INFO CA RMS: 1.272 ppm Count: 5 Average Difference: 0.717 +/- 1.175 ppm DATA CS_STAT_INFO CB RMS: 5.253 ppm Count: 5 Average Difference: -3.067 +/- 4.767 ppm DATA CS_STAT_INFO HN RMS: 0.303 ppm Count: 4 Average Difference: -0.228 +/- 0.230 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.471 -0.871 RESID 3 (T): HA 4.720 4.720 5.006 -0.286 RESID 3 (T): C 174.220 174.220 173.698 0.522 RESID 3 (T): CA 59.880 59.880 61.131 -1.251 RESID 3 (T): CB 79.960 79.960 71.688 8.272 RESID 3 (T): H 8.570 8.570 8.214 0.356 RESID 4 (T): N 112.300 112.300 115.422 -3.122 RESID 4 (T): HA 4.630 4.630 4.562 0.068 RESID 4 (T): C 173.360 173.360 174.074 -0.714 RESID 4 (T): CA 59.240 59.240 61.445 -2.205 RESID 4 (T): CB 78.730 78.730 70.114 8.616 RESID 4 (T): H 8.730 8.730 8.183 0.547 RESID 5 (T): N 115.800 115.800 114.924 0.876 RESID 5 (T): HA 4.530 4.530 4.556 -0.026 RESID 5 (T): CA 59.620 59.620 59.917 -0.297 RESID 5 (T): CB 69.760 69.760 68.558 1.202 RESID 5 (T): H 8.240 8.240 8.101 0.139 RESID 6 (P): HA 4.360 4.360 4.324 0.036 RESID 6 (P): CA 62.910 62.910 63.754 -0.844 RESID 6 (P): CB 32.130 32.130 31.357 0.773 RESID 7 (L): N 123.300 123.300 123.981 -0.681 RESID 7 (L): HA 4.240 4.240 4.484 -0.244 RESID 7 (L): CA 55.430 55.430 54.616 0.814 RESID 7 (L): CB 42.210 42.210 43.535 -1.325 RESID 7 (L): H 8.310 8.310 7.951 0.359 N HA C CA CB H RESID 4 (T): -3.122 0.068 -0.714 -2.205 8.616 0.547 RESID 5 (T): 0.876 -0.026 ----- -0.297 1.202 0.139 RESID 6 (P): ----- 0.036 ----- -0.844 0.773 ----- RESID 7 (L): -0.681 -0.244 ----- 0.814 -1.325 0.359 DATA CS_STAT_INFO N RMS: 1.713 ppm Count: 4 Average Difference: 0.949 +/- 1.646 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 5 Average Difference: 0.090 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.625 ppm Count: 2 Average Difference: 0.096 +/- 0.874 ppm DATA CS_STAT_INFO CA RMS: 1.256 ppm Count: 5 Average Difference: 0.757 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 5.412 ppm Count: 5 Average Difference: -3.508 +/- 4.608 ppm DATA CS_STAT_INFO HN RMS: 0.379 ppm Count: 4 Average Difference: -0.350 +/- 0.167 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 116.076 -2.476 RESID 3 (T): HA 4.720 4.720 4.572 0.148 RESID 3 (T): C 174.220 174.220 175.389 -1.169 RESID 3 (T): CA 59.880 59.880 61.656 -1.776 RESID 3 (T): CB 79.960 79.960 69.953 10.007 RESID 3 (T): H 8.570 8.570 8.240 0.330 RESID 4 (T): N 112.300 112.300 114.335 -2.035 RESID 4 (T): HA 4.630 4.630 4.481 0.149 RESID 4 (T): C 173.360 173.360 174.816 -1.456 RESID 4 (T): CA 59.240 59.240 60.810 -1.570 RESID 4 (T): CB 78.730 78.730 70.383 8.347 RESID 4 (T): H 8.730 8.730 8.010 0.720 RESID 5 (T): N 115.800 115.800 114.592 1.208 RESID 5 (T): HA 4.530 4.530 4.549 -0.019 RESID 5 (T): CA 59.620 59.620 60.131 -0.511 RESID 5 (T): CB 69.760 69.760 68.592 1.168 RESID 5 (T): H 8.240 8.240 8.156 0.084 RESID 6 (P): HA 4.360 4.360 4.336 0.024 RESID 6 (P): CA 62.910 62.910 63.846 -0.936 RESID 6 (P): CB 32.130 32.130 31.659 0.471 RESID 7 (L): N 123.300 123.300 124.551 -1.251 RESID 7 (L): HA 4.240 4.240 4.714 -0.474 RESID 7 (L): CA 55.430 55.430 54.685 0.744 RESID 7 (L): CB 42.210 42.210 43.562 -1.352 RESID 7 (L): H 8.310 8.310 8.018 0.292 N HA C CA CB H RESID 4 (T): -2.035 0.149 -1.456 -1.570 8.347 0.720 RESID 5 (T): 1.208 -0.019 ----- -0.511 1.168 0.084 RESID 6 (P): ----- 0.024 ----- -0.936 0.471 ----- RESID 7 (L): -1.251 -0.474 ----- 0.744 -1.352 0.292 DATA CS_STAT_INFO N RMS: 1.823 ppm Count: 4 Average Difference: 1.138 +/- 1.644 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 5 Average Difference: 0.034 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.320 ppm Count: 2 Average Difference: 1.312 +/- 0.203 ppm DATA CS_STAT_INFO CA RMS: 1.209 ppm Count: 5 Average Difference: 0.810 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 5.886 ppm Count: 5 Average Difference: -3.728 +/- 5.092 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 4 Average Difference: -0.357 +/- 0.265 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.198 -0.598 RESID 3 (T): HA 4.720 4.720 4.972 -0.252 RESID 3 (T): C 174.220 174.220 173.844 0.376 RESID 3 (T): CA 59.880 59.880 61.489 -1.609 RESID 3 (T): CB 79.960 79.960 70.948 9.012 RESID 3 (T): H 8.570 8.570 8.707 -0.137 RESID 4 (T): N 112.300 112.300 113.357 -1.057 RESID 4 (T): HA 4.630 4.630 4.609 0.021 RESID 4 (T): C 173.360 173.360 173.061 0.299 RESID 4 (T): CA 59.240 59.240 60.897 -1.657 RESID 4 (T): CB 78.730 78.730 71.646 7.084 RESID 4 (T): H 8.730 8.730 8.385 0.345 RESID 5 (T): N 115.800 115.800 117.749 -1.949 RESID 5 (T): HA 4.530 4.530 4.495 0.035 RESID 5 (T): CA 59.620 59.620 60.474 -0.854 RESID 5 (T): CB 69.760 69.760 68.841 0.919 RESID 5 (T): H 8.240 8.240 8.146 0.094 RESID 6 (P): HA 4.360 4.360 4.556 -0.196 RESID 6 (P): CA 62.910 62.910 61.951 0.959 RESID 6 (P): CB 32.130 32.130 32.290 -0.160 RESID 7 (L): N 123.300 123.300 121.230 2.070 RESID 7 (L): HA 4.240 4.240 4.346 -0.106 RESID 7 (L): CA 55.430 55.430 55.167 0.263 RESID 7 (L): CB 42.210 42.210 39.755 2.455 RESID 7 (L): H 8.310 8.310 8.327 -0.017 N HA C CA CB H RESID 4 (T): -1.057 0.021 0.299 -1.657 7.084 0.345 RESID 5 (T): -1.949 0.035 ----- -0.854 0.919 0.094 RESID 6 (P): ----- -0.196 ----- 0.959 -0.160 ----- RESID 7 (L): 2.070 -0.106 ----- 0.263 2.455 -0.017 DATA CS_STAT_INFO N RMS: 1.546 ppm Count: 4 Average Difference: 0.383 +/- 1.729 ppm DATA CS_STAT_INFO HA RMS: 0.152 ppm Count: 5 Average Difference: 0.100 +/- 0.128 ppm DATA CS_STAT_INFO C RMS: 0.340 ppm Count: 2 Average Difference: -0.338 +/- 0.054 ppm DATA CS_STAT_INFO CA RMS: 1.188 ppm Count: 5 Average Difference: 0.580 +/- 1.159 ppm DATA CS_STAT_INFO CB RMS: 5.259 ppm Count: 5 Average Difference: -3.862 +/- 3.991 ppm DATA CS_STAT_INFO HN RMS: 0.192 ppm Count: 4 Average Difference: -0.071 +/- 0.205 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.893 -0.293 RESID 3 (T): HA 4.720 4.720 4.917 -0.197 RESID 3 (T): C 174.220 174.220 174.890 -0.670 RESID 3 (T): CA 59.880 59.880 61.418 -1.538 RESID 3 (T): CB 79.960 79.960 70.438 9.522 RESID 3 (T): H 8.570 8.570 8.472 0.098 RESID 4 (T): N 112.300 112.300 113.824 -1.524 RESID 4 (T): HA 4.630 4.630 4.534 0.096 RESID 4 (T): C 173.360 173.360 173.889 -0.529 RESID 4 (T): CA 59.240 59.240 61.352 -2.112 RESID 4 (T): CB 78.730 78.730 69.452 9.278 RESID 4 (T): H 8.730 8.730 8.351 0.379 RESID 5 (T): N 115.800 115.800 114.879 0.921 RESID 5 (T): HA 4.530 4.530 4.642 -0.112 RESID 5 (T): CA 59.620 59.620 60.891 -1.271 RESID 5 (T): CB 69.760 69.760 70.393 -0.633 RESID 5 (T): H 8.240 8.240 7.804 0.436 RESID 6 (P): HA 4.360 4.360 4.391 -0.031 RESID 6 (P): CA 62.910 62.910 63.857 -0.947 RESID 6 (P): CB 32.130 32.130 30.993 1.137 RESID 7 (L): N 123.300 123.300 123.733 -0.433 RESID 7 (L): HA 4.240 4.240 4.424 -0.184 RESID 7 (L): CA 55.430 55.430 54.468 0.962 RESID 7 (L): CB 42.210 42.210 44.580 -2.370 RESID 7 (L): H 8.310 8.310 7.883 0.427 N HA C CA CB H RESID 4 (T): -1.524 0.096 -0.529 -2.112 9.278 0.379 RESID 5 (T): 0.921 -0.112 ----- -1.271 -0.633 0.436 RESID 6 (P): ----- -0.031 ----- -0.947 1.137 ----- RESID 7 (L): -0.433 -0.184 ----- 0.962 -2.370 0.427 DATA CS_STAT_INFO N RMS: 0.928 ppm Count: 4 Average Difference: 0.332 +/- 1.000 ppm DATA CS_STAT_INFO HA RMS: 0.138 ppm Count: 5 Average Difference: 0.085 +/- 0.121 ppm DATA CS_STAT_INFO C RMS: 0.604 ppm Count: 2 Average Difference: 0.600 +/- 0.100 ppm DATA CS_STAT_INFO CA RMS: 1.433 ppm Count: 5 Average Difference: 0.981 +/- 1.167 ppm DATA CS_STAT_INFO CB RMS: 6.067 ppm Count: 5 Average Difference: -3.387 +/- 5.628 ppm DATA CS_STAT_INFO HN RMS: 0.363 ppm Count: 4 Average Difference: -0.335 +/- 0.160 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.431 0.169 RESID 3 (T): HA 4.720 4.720 5.115 -0.395 RESID 3 (T): C 174.220 174.220 173.349 0.871 RESID 3 (T): CA 59.880 59.880 61.393 -1.513 RESID 3 (T): CB 79.960 79.960 70.737 9.223 RESID 3 (T): H 8.570 8.570 8.736 -0.166 RESID 4 (T): N 112.300 112.300 113.500 -1.200 RESID 4 (T): HA 4.630 4.630 4.521 0.109 RESID 4 (T): C 173.360 173.360 173.643 -0.283 RESID 4 (T): CA 59.240 59.240 61.037 -1.797 RESID 4 (T): CB 78.730 78.730 70.691 8.039 RESID 4 (T): H 8.730 8.730 8.073 0.657 RESID 5 (T): N 115.800 115.800 115.892 -0.092 RESID 5 (T): HA 4.530 4.530 4.499 0.031 RESID 5 (T): CA 59.620 59.620 59.966 -0.346 RESID 5 (T): CB 69.760 69.760 69.843 -0.083 RESID 5 (T): H 8.240 8.240 8.182 0.058 RESID 6 (P): HA 4.360 4.360 4.386 -0.026 RESID 6 (P): CA 62.910 62.910 63.755 -0.845 RESID 6 (P): CB 32.130 32.130 31.181 0.949 RESID 7 (L): N 123.300 123.300 122.847 0.453 RESID 7 (L): HA 4.240 4.240 4.624 -0.384 RESID 7 (L): CA 55.430 55.430 54.036 1.394 RESID 7 (L): CB 42.210 42.210 44.624 -2.414 RESID 7 (L): H 8.310 8.310 7.919 0.391 N HA C CA CB H RESID 4 (T): -1.200 0.109 -0.283 -1.797 8.039 0.657 RESID 5 (T): -0.092 0.031 ----- -0.346 -0.083 0.058 RESID 6 (P): ----- -0.026 ----- -0.845 0.949 ----- RESID 7 (L): 0.453 -0.384 ----- 1.394 -2.414 0.391 DATA CS_STAT_INFO N RMS: 0.649 ppm Count: 4 Average Difference: 0.167 +/- 0.723 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 5 Average Difference: 0.133 +/- 0.239 ppm DATA CS_STAT_INFO C RMS: 0.648 ppm Count: 2 Average Difference: -0.294 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.288 ppm Count: 5 Average Difference: 0.621 +/- 1.262 ppm DATA CS_STAT_INFO CB RMS: 5.593 ppm Count: 5 Average Difference: -3.143 +/- 5.173 ppm DATA CS_STAT_INFO HN RMS: 0.392 ppm Count: 4 Average Difference: -0.235 +/- 0.362 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.090 -0.490 RESID 3 (T): HA 4.720 4.720 4.947 -0.227 RESID 3 (T): C 174.220 174.220 174.358 -0.138 RESID 3 (T): CA 59.880 59.880 61.826 -1.946 RESID 3 (T): CB 79.960 79.960 70.406 9.554 RESID 3 (T): H 8.570 8.570 8.801 -0.231 RESID 4 (T): N 112.300 112.300 112.925 -0.625 RESID 4 (T): HA 4.630 4.630 4.493 0.137 RESID 4 (T): C 173.360 173.360 173.808 -0.448 RESID 4 (T): CA 59.240 59.240 61.030 -1.790 RESID 4 (T): CB 78.730 78.730 70.651 8.079 RESID 4 (T): H 8.730 8.730 7.939 0.791 RESID 5 (T): N 115.800 115.800 118.597 -2.797 RESID 5 (T): HA 4.530 4.530 4.649 -0.119 RESID 5 (T): CA 59.620 59.620 60.919 -1.299 RESID 5 (T): CB 69.760 69.760 68.519 1.242 RESID 5 (T): H 8.240 8.240 8.269 -0.029 RESID 6 (P): HA 4.360 4.360 4.325 0.035 RESID 6 (P): CA 62.910 62.910 62.883 0.027 RESID 6 (P): CB 32.130 32.130 32.118 0.012 RESID 7 (L): N 123.300 123.300 126.096 -2.796 RESID 7 (L): HA 4.240 4.240 4.332 -0.092 RESID 7 (L): CA 55.430 55.430 54.887 0.543 RESID 7 (L): CB 42.210 42.210 40.791 1.419 RESID 7 (L): H 8.310 8.310 8.529 -0.219 N HA C CA CB H RESID 4 (T): -0.625 0.137 -0.448 -1.790 8.079 0.791 RESID 5 (T): -2.797 -0.119 ----- -1.299 1.242 -0.029 RESID 6 (P): ----- 0.035 ----- 0.027 0.012 ----- RESID 7 (L): -2.796 -0.092 ----- 0.543 1.419 -0.219 DATA CS_STAT_INFO N RMS: 2.017 ppm Count: 4 Average Difference: 1.677 +/- 1.294 ppm DATA CS_STAT_INFO HA RMS: 0.137 ppm Count: 5 Average Difference: 0.053 +/- 0.141 ppm DATA CS_STAT_INFO C RMS: 0.331 ppm Count: 2 Average Difference: 0.293 +/- 0.219 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 5 Average Difference: 0.893 +/- 1.117 ppm DATA CS_STAT_INFO CB RMS: 5.659 ppm Count: 5 Average Difference: -4.061 +/- 4.406 ppm DATA CS_STAT_INFO HN RMS: 0.426 ppm Count: 4 Average Difference: -0.078 +/- 0.484 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.593 -0.993 RESID 3 (T): HA 4.720 4.720 5.066 -0.346 RESID 3 (T): C 174.220 174.220 173.894 0.326 RESID 3 (T): CA 59.880 59.880 61.562 -1.682 RESID 3 (T): CB 79.960 79.960 70.721 9.239 RESID 3 (T): H 8.570 8.570 8.490 0.080 RESID 4 (T): N 112.300 112.300 113.935 -1.635 RESID 4 (T): HA 4.630 4.630 4.632 -0.002 RESID 4 (T): C 173.360 173.360 173.718 -0.358 RESID 4 (T): CA 59.240 59.240 61.373 -2.133 RESID 4 (T): CB 78.730 78.730 70.705 8.025 RESID 4 (T): H 8.730 8.730 7.991 0.739 RESID 5 (T): N 115.800 115.800 114.948 0.852 RESID 5 (T): HA 4.530 4.530 4.622 -0.092 RESID 5 (T): CA 59.620 59.620 60.216 -0.596 RESID 5 (T): CB 69.760 69.760 68.310 1.450 RESID 5 (T): H 8.240 8.240 8.130 0.110 RESID 6 (P): HA 4.360 4.360 4.502 -0.142 RESID 6 (P): CA 62.910 62.910 63.148 -0.238 RESID 6 (P): CB 32.130 32.130 31.637 0.493 RESID 7 (L): N 123.300 123.300 124.312 -1.012 RESID 7 (L): HA 4.240 4.240 4.492 -0.252 RESID 7 (L): CA 55.430 55.430 54.908 0.522 RESID 7 (L): CB 42.210 42.210 43.287 -1.077 RESID 7 (L): H 8.310 8.310 8.193 0.117 N HA C CA CB H RESID 4 (T): -1.635 -0.002 -0.358 -2.133 8.025 0.739 RESID 5 (T): 0.852 -0.092 ----- -0.596 1.450 0.110 RESID 6 (P): ----- -0.142 ----- -0.238 0.493 ----- RESID 7 (L): -1.012 -0.252 ----- 0.522 -1.077 0.117 DATA CS_STAT_INFO N RMS: 1.163 ppm Count: 4 Average Difference: 0.697 +/- 1.075 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 5 Average Difference: 0.167 +/- 0.135 ppm DATA CS_STAT_INFO C RMS: 0.342 ppm Count: 2 Average Difference: 0.016 +/- 0.484 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 5 Average Difference: 0.825 +/- 1.079 ppm DATA CS_STAT_INFO CB RMS: 5.537 ppm Count: 5 Average Difference: -3.626 +/- 4.678 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 4 Average Difference: -0.262 +/- 0.319 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.136 -0.536 RESID 3 (T): HA 4.720 4.720 4.955 -0.235 RESID 3 (T): C 174.220 174.220 174.419 -0.199 RESID 3 (T): CA 59.880 59.880 61.547 -1.667 RESID 3 (T): CB 79.960 79.960 70.343 9.617 RESID 3 (T): H 8.570 8.570 8.632 -0.062 RESID 4 (T): N 112.300 112.300 113.628 -1.328 RESID 4 (T): HA 4.630 4.630 4.455 0.175 RESID 4 (T): C 173.360 173.360 174.150 -0.790 RESID 4 (T): CA 59.240 59.240 60.995 -1.754 RESID 4 (T): CB 78.730 78.730 70.220 8.510 RESID 4 (T): H 8.730 8.730 8.182 0.548 RESID 5 (T): N 115.800 115.800 116.574 -0.774 RESID 5 (T): HA 4.530 4.530 4.599 -0.069 RESID 5 (T): CA 59.620 59.620 59.385 0.235 RESID 5 (T): CB 69.760 69.760 69.485 0.275 RESID 5 (T): H 8.240 8.240 8.260 -0.020 RESID 6 (P): HA 4.360 4.360 4.342 0.018 RESID 6 (P): CA 62.910 62.910 63.431 -0.521 RESID 6 (P): CB 32.130 32.130 31.952 0.178 RESID 7 (L): N 123.300 123.300 124.077 -0.777 RESID 7 (L): HA 4.240 4.240 4.336 -0.096 RESID 7 (L): CA 55.430 55.430 55.580 -0.150 RESID 7 (L): CB 42.210 42.210 42.461 -0.251 RESID 7 (L): H 8.310 8.310 8.229 0.081 N HA C CA CB H RESID 4 (T): -1.328 0.175 -0.790 -1.754 8.510 0.548 RESID 5 (T): -0.774 -0.069 ----- 0.235 0.275 -0.020 RESID 6 (P): ----- 0.018 ----- -0.521 0.178 ----- RESID 7 (L): -0.777 -0.096 ----- -0.150 -0.251 0.081 DATA CS_STAT_INFO N RMS: 0.902 ppm Count: 4 Average Difference: 0.854 +/- 0.336 ppm DATA CS_STAT_INFO HA RMS: 0.141 ppm Count: 5 Average Difference: 0.041 +/- 0.151 ppm DATA CS_STAT_INFO C RMS: 0.576 ppm Count: 2 Average Difference: 0.494 +/- 0.418 ppm DATA CS_STAT_INFO CA RMS: 1.114 ppm Count: 5 Average Difference: 0.771 +/- 0.899 ppm DATA CS_STAT_INFO CB RMS: 5.746 ppm Count: 5 Average Difference: -3.666 +/- 4.947 ppm DATA CS_STAT_INFO HN RMS: 0.279 ppm Count: 4 Average Difference: -0.137 +/- 0.281 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.228 -0.628 RESID 3 (T): HA 4.720 4.720 4.910 -0.190 RESID 3 (T): C 174.220 174.220 173.804 0.416 RESID 3 (T): CA 59.880 59.880 61.510 -1.630 RESID 3 (T): CB 79.960 79.960 71.103 8.857 RESID 3 (T): H 8.570 8.570 8.541 0.029 RESID 4 (T): N 112.300 112.300 115.263 -2.963 RESID 4 (T): HA 4.630 4.630 4.556 0.074 RESID 4 (T): C 173.360 173.360 174.353 -0.993 RESID 4 (T): CA 59.240 59.240 61.414 -2.175 RESID 4 (T): CB 78.730 78.730 70.004 8.726 RESID 4 (T): H 8.730 8.730 8.163 0.567 RESID 5 (T): N 115.800 115.800 116.347 -0.547 RESID 5 (T): HA 4.530 4.530 4.551 -0.021 RESID 5 (T): CA 59.620 59.620 60.030 -0.410 RESID 5 (T): CB 69.760 69.760 69.380 0.380 RESID 5 (T): H 8.240 8.240 8.240 0.000 RESID 6 (P): HA 4.360 4.360 4.346 0.014 RESID 6 (P): CA 62.910 62.910 63.344 -0.435 RESID 6 (P): CB 32.130 32.130 31.457 0.673 RESID 7 (L): N 123.300 123.300 124.416 -1.116 RESID 7 (L): HA 4.240 4.240 4.398 -0.158 RESID 7 (L): CA 55.430 55.430 54.625 0.805 RESID 7 (L): CB 42.210 42.210 42.602 -0.392 RESID 7 (L): H 8.310 8.310 8.219 0.091 N HA C CA CB H RESID 4 (T): -2.963 0.074 -0.993 -2.175 8.726 0.567 RESID 5 (T): -0.547 -0.021 ----- -0.410 0.380 0.000 RESID 6 (P): ----- 0.014 ----- -0.435 0.673 ----- RESID 7 (L): -1.116 -0.158 ----- 0.805 -0.392 0.091 DATA CS_STAT_INFO N RMS: 1.637 ppm Count: 4 Average Difference: 1.313 +/- 1.128 ppm DATA CS_STAT_INFO HA RMS: 0.116 ppm Count: 5 Average Difference: 0.056 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.761 ppm Count: 2 Average Difference: 0.288 +/- 0.996 ppm DATA CS_STAT_INFO CA RMS: 1.295 ppm Count: 5 Average Difference: 0.769 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 5.574 ppm Count: 5 Average Difference: -3.649 +/- 4.711 ppm DATA CS_STAT_INFO HN RMS: 0.287 ppm Count: 4 Average Difference: -0.172 +/- 0.266 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.449 -0.849 RESID 3 (T): HA 4.720 4.720 4.962 -0.242 RESID 3 (T): C 174.220 174.220 174.887 -0.667 RESID 3 (T): CA 59.880 59.880 61.621 -1.741 RESID 3 (T): CB 79.960 79.960 69.772 10.188 RESID 3 (T): H 8.570 8.570 8.403 0.167 RESID 4 (T): N 112.300 112.300 113.591 -1.291 RESID 4 (T): HA 4.630 4.630 4.466 0.164 RESID 4 (T): C 173.360 173.360 174.310 -0.950 RESID 4 (T): CA 59.240 59.240 61.316 -2.075 RESID 4 (T): CB 78.730 78.730 69.439 9.291 RESID 4 (T): H 8.730 8.730 8.206 0.524 RESID 5 (T): N 115.800 115.800 115.329 0.471 RESID 5 (T): HA 4.530 4.530 4.568 -0.038 RESID 5 (T): CA 59.620 59.620 59.981 -0.361 RESID 5 (T): CB 69.760 69.760 69.077 0.683 RESID 5 (T): H 8.240 8.240 8.233 0.007 RESID 6 (P): HA 4.360 4.360 4.572 -0.212 RESID 6 (P): CA 62.910 62.910 62.494 0.416 RESID 6 (P): CB 32.130 32.130 32.073 0.057 RESID 7 (L): N 123.300 123.300 120.681 2.619 RESID 7 (L): HA 4.240 4.240 4.372 -0.132 RESID 7 (L): CA 55.430 55.430 54.786 0.644 RESID 7 (L): CB 42.210 42.210 42.152 0.058 RESID 7 (L): H 8.310 8.310 8.143 0.167 N HA C CA CB H RESID 4 (T): -1.291 0.164 -0.950 -2.075 9.291 0.524 RESID 5 (T): 0.471 -0.038 ----- -0.361 0.683 0.007 RESID 6 (P): ----- -0.212 ----- 0.416 0.057 ----- RESID 7 (L): 2.619 -0.132 ----- 0.644 0.058 0.167 DATA CS_STAT_INFO N RMS: 1.539 ppm Count: 4 Average Difference: -0.238 +/- 1.755 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 5 Average Difference: 0.092 +/- 0.164 ppm DATA CS_STAT_INFO C RMS: 0.821 ppm Count: 2 Average Difference: 0.808 +/- 0.200 ppm DATA CS_STAT_INFO CA RMS: 1.269 ppm Count: 5 Average Difference: 0.624 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 6.174 ppm Count: 5 Average Difference: -4.056 +/- 5.205 ppm DATA CS_STAT_INFO HN RMS: 0.287 ppm Count: 4 Average Difference: -0.216 +/- 0.218 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.033 -0.433 RESID 3 (T): HA 4.720 4.720 4.569 0.151 RESID 3 (T): C 174.220 174.220 174.415 -0.195 RESID 3 (T): CA 59.880 59.880 61.805 -1.925 RESID 3 (T): CB 79.960 79.960 70.003 9.957 RESID 3 (T): H 8.570 8.570 8.224 0.346 RESID 4 (T): N 112.300 112.300 114.481 -2.181 RESID 4 (T): HA 4.630 4.630 4.549 0.081 RESID 4 (T): C 173.360 173.360 174.275 -0.915 RESID 4 (T): CA 59.240 59.240 60.876 -1.636 RESID 4 (T): CB 78.730 78.730 70.077 8.653 RESID 4 (T): H 8.730 8.730 8.111 0.619 RESID 5 (T): N 115.800 115.800 115.307 0.493 RESID 5 (T): HA 4.530 4.530 4.607 -0.077 RESID 5 (T): CA 59.620 59.620 60.172 -0.552 RESID 5 (T): CB 69.760 69.760 68.410 1.350 RESID 5 (T): H 8.240 8.240 8.142 0.098 RESID 6 (P): HA 4.360 4.360 4.317 0.043 RESID 6 (P): CA 62.910 62.910 63.077 -0.167 RESID 6 (P): CB 32.130 32.130 32.105 0.025 RESID 7 (L): N 123.300 123.300 121.251 2.049 RESID 7 (L): HA 4.240 4.240 4.370 -0.130 RESID 7 (L): CA 55.430 55.430 54.607 0.823 RESID 7 (L): CB 42.210 42.210 41.906 0.304 RESID 7 (L): H 8.310 8.310 8.160 0.150 N HA C CA CB H RESID 4 (T): -2.181 0.081 -0.915 -1.636 8.653 0.619 RESID 5 (T): 0.493 -0.077 ----- -0.552 1.350 0.098 RESID 6 (P): ----- 0.043 ----- -0.167 0.025 ----- RESID 7 (L): 2.049 -0.130 ----- 0.823 0.304 0.150 DATA CS_STAT_INFO N RMS: 1.532 ppm Count: 4 Average Difference: 0.018 +/- 1.769 ppm DATA CS_STAT_INFO HA RMS: 0.104 ppm Count: 5 Average Difference: -0.014 +/- 0.115 ppm DATA CS_STAT_INFO C RMS: 0.662 ppm Count: 2 Average Difference: 0.555 +/- 0.509 ppm DATA CS_STAT_INFO CA RMS: 1.216 ppm Count: 5 Average Difference: 0.691 +/- 1.118 ppm DATA CS_STAT_INFO CB RMS: 5.932 ppm Count: 5 Average Difference: -4.058 +/- 4.838 ppm DATA CS_STAT_INFO HN RMS: 0.365 ppm Count: 4 Average Difference: -0.303 +/- 0.236 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.245 -0.645 RESID 3 (T): HA 4.720 4.720 5.068 -0.348 RESID 3 (T): C 174.220 174.220 173.354 0.866 RESID 3 (T): CA 59.880 59.880 61.086 -1.206 RESID 3 (T): CB 79.960 79.960 71.699 8.261 RESID 3 (T): H 8.570 8.570 8.667 -0.097 RESID 4 (T): N 112.300 112.300 113.542 -1.242 RESID 4 (T): HA 4.630 4.630 4.518 0.112 RESID 4 (T): C 173.360 173.360 173.659 -0.299 RESID 4 (T): CA 59.240 59.240 61.398 -2.158 RESID 4 (T): CB 78.730 78.730 71.195 7.535 RESID 4 (T): H 8.730 8.730 8.138 0.592 RESID 5 (T): N 115.800 115.800 117.913 -2.113 RESID 5 (T): HA 4.530 4.530 4.538 -0.008 RESID 5 (T): CA 59.620 59.620 59.989 -0.369 RESID 5 (T): CB 69.760 69.760 69.598 0.162 RESID 5 (T): H 8.240 8.240 8.258 -0.018 RESID 6 (P): HA 4.360 4.360 4.290 0.070 RESID 6 (P): CA 62.910 62.910 63.256 -0.346 RESID 6 (P): CB 32.130 32.130 31.665 0.465 RESID 7 (L): N 123.300 123.300 124.688 -1.388 RESID 7 (L): HA 4.240 4.240 4.351 -0.111 RESID 7 (L): CA 55.430 55.430 55.678 -0.248 RESID 7 (L): CB 42.210 42.210 42.818 -0.608 RESID 7 (L): H 8.310 8.310 8.231 0.079 N HA C CA CB H RESID 4 (T): -1.242 0.112 -0.299 -2.158 7.535 0.592 RESID 5 (T): -2.113 -0.008 ----- -0.369 0.162 -0.018 RESID 6 (P): ----- 0.070 ----- -0.346 0.465 ----- RESID 7 (L): -1.388 -0.111 ----- -0.248 -0.608 0.079 DATA CS_STAT_INFO N RMS: 1.445 ppm Count: 4 Average Difference: 1.347 +/- 0.603 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 5 Average Difference: 0.057 +/- 0.184 ppm DATA CS_STAT_INFO C RMS: 0.648 ppm Count: 2 Average Difference: -0.284 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 5 Average Difference: 0.865 +/- 0.819 ppm DATA CS_STAT_INFO CB RMS: 5.013 ppm Count: 5 Average Difference: -3.163 +/- 4.348 ppm DATA CS_STAT_INFO HN RMS: 0.302 ppm Count: 4 Average Difference: -0.139 +/- 0.310 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.455 0.145 RESID 3 (T): HA 4.720 4.720 4.556 0.164 RESID 3 (T): C 174.220 174.220 174.394 -0.174 RESID 3 (T): CA 59.880 59.880 61.817 -1.937 RESID 3 (T): CB 79.960 79.960 69.908 10.052 RESID 3 (T): H 8.570 8.570 8.233 0.337 RESID 4 (T): N 112.300 112.300 114.470 -2.170 RESID 4 (T): HA 4.630 4.630 4.477 0.153 RESID 4 (T): C 173.360 173.360 174.372 -1.012 RESID 4 (T): CA 59.240 59.240 60.900 -1.660 RESID 4 (T): CB 78.730 78.730 70.042 8.688 RESID 4 (T): H 8.730 8.730 8.097 0.633 RESID 5 (T): N 115.800 115.800 115.678 0.122 RESID 5 (T): HA 4.530 4.530 4.555 -0.025 RESID 5 (T): CA 59.620 59.620 59.795 -0.175 RESID 5 (T): CB 69.760 69.760 69.544 0.216 RESID 5 (T): H 8.240 8.240 8.256 -0.016 RESID 6 (P): HA 4.360 4.360 4.344 0.016 RESID 6 (P): CA 62.910 62.910 63.859 -0.949 RESID 6 (P): CB 32.130 32.130 31.094 1.036 RESID 7 (L): N 123.300 123.300 124.339 -1.039 RESID 7 (L): HA 4.240 4.240 4.504 -0.264 RESID 7 (L): CA 55.430 55.430 54.691 0.739 RESID 7 (L): CB 42.210 42.210 43.994 -1.784 RESID 7 (L): H 8.310 8.310 7.893 0.417 N HA C CA CB H RESID 4 (T): -2.170 0.153 -1.012 -1.660 8.688 0.633 RESID 5 (T): 0.122 -0.025 ----- -0.175 0.216 -0.016 RESID 6 (P): ----- 0.016 ----- -0.949 1.036 ----- RESID 7 (L): -1.039 -0.264 ----- 0.739 -1.784 0.417 DATA CS_STAT_INFO N RMS: 1.207 ppm Count: 4 Average Difference: 0.735 +/- 1.105 ppm DATA CS_STAT_INFO HA RMS: 0.155 ppm Count: 5 Average Difference: -0.009 +/- 0.173 ppm DATA CS_STAT_INFO C RMS: 0.726 ppm Count: 2 Average Difference: 0.593 +/- 0.593 ppm DATA CS_STAT_INFO CA RMS: 1.264 ppm Count: 5 Average Difference: 0.796 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 6.014 ppm Count: 5 Average Difference: -3.641 +/- 5.351 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 4 Average Difference: -0.343 +/- 0.270 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 115.296 -1.696 RESID 3 (T): HA 4.720 4.720 4.612 0.108 RESID 3 (T): C 174.220 174.220 173.872 0.348 RESID 3 (T): CA 59.880 59.880 61.165 -1.285 RESID 3 (T): CB 79.960 79.960 69.828 10.132 RESID 3 (T): H 8.570 8.570 8.197 0.373 RESID 4 (T): N 112.300 112.300 111.794 0.506 RESID 4 (T): HA 4.630 4.630 4.552 0.078 RESID 4 (T): C 173.360 173.360 173.775 -0.415 RESID 4 (T): CA 59.240 59.240 62.159 -2.919 RESID 4 (T): CB 78.730 78.730 70.877 7.853 RESID 4 (T): H 8.730 8.730 8.144 0.586 RESID 5 (T): N 115.800 115.800 119.169 -3.369 RESID 5 (T): HA 4.530 4.530 4.589 -0.059 RESID 5 (T): CA 59.620 59.620 61.709 -2.089 RESID 5 (T): CB 69.760 69.760 69.127 0.633 RESID 5 (T): H 8.240 8.240 8.366 -0.126 RESID 6 (P): HA 4.360 4.360 4.561 -0.201 RESID 6 (P): CA 62.910 62.910 62.958 -0.048 RESID 6 (P): CB 32.130 32.130 31.829 0.301 RESID 7 (L): N 123.300 123.300 121.063 2.237 RESID 7 (L): HA 4.240 4.240 4.271 -0.031 RESID 7 (L): CA 55.430 55.430 55.448 -0.018 RESID 7 (L): CB 42.210 42.210 42.693 -0.483 RESID 7 (L): H 8.310 8.310 7.665 0.645 N HA C CA CB H RESID 4 (T): 0.506 0.078 -0.415 -2.919 7.853 0.586 RESID 5 (T): -3.369 -0.059 ----- -2.089 0.633 -0.126 RESID 6 (P): ----- -0.201 ----- -0.048 0.301 ----- RESID 7 (L): 2.237 -0.031 ----- -0.018 -0.483 0.645 DATA CS_STAT_INFO N RMS: 2.207 ppm Count: 4 Average Difference: 0.580 +/- 2.459 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 5 Average Difference: 0.021 +/- 0.123 ppm DATA CS_STAT_INFO C RMS: 0.383 ppm Count: 2 Average Difference: 0.033 +/- 0.540 ppm DATA CS_STAT_INFO CA RMS: 1.705 ppm Count: 5 Average Difference: 1.272 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 5.745 ppm Count: 5 Average Difference: -3.687 +/- 4.926 ppm DATA CS_STAT_INFO HN RMS: 0.478 ppm Count: 4 Average Difference: -0.370 +/- 0.351 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.682 -1.082 RESID 3 (T): HA 4.720 4.720 4.985 -0.265 RESID 3 (T): C 174.220 174.220 173.863 0.357 RESID 3 (T): CA 59.880 59.880 61.514 -1.634 RESID 3 (T): CB 79.960 79.960 71.065 8.895 RESID 3 (T): H 8.570 8.570 8.658 -0.088 RESID 4 (T): N 112.300 112.300 113.770 -1.470 RESID 4 (T): HA 4.630 4.630 4.574 0.056 RESID 4 (T): C 173.360 173.360 173.268 0.092 RESID 4 (T): CA 59.240 59.240 60.875 -1.635 RESID 4 (T): CB 78.730 78.730 71.281 7.449 RESID 4 (T): H 8.730 8.730 8.395 0.335 RESID 5 (T): N 115.800 115.800 115.159 0.641 RESID 5 (T): HA 4.530 4.530 4.627 -0.097 RESID 5 (T): CA 59.620 59.620 60.826 -1.206 RESID 5 (T): CB 69.760 69.760 69.159 0.601 RESID 5 (T): H 8.240 8.240 8.323 -0.083 RESID 6 (P): HA 4.360 4.360 4.786 -0.426 RESID 6 (P): CA 62.910 62.910 62.079 0.831 RESID 6 (P): CB 32.130 32.130 32.559 -0.429 RESID 7 (L): N 123.300 123.300 118.415 4.885 RESID 7 (L): HA 4.240 4.240 4.585 -0.345 RESID 7 (L): CA 55.430 55.430 55.313 0.117 RESID 7 (L): CB 42.210 42.210 42.202 0.008 RESID 7 (L): H 8.310 8.310 8.403 -0.093 N HA C CA CB H RESID 4 (T): -1.470 0.056 0.092 -1.635 7.449 0.335 RESID 5 (T): 0.641 -0.097 ----- -1.206 0.601 -0.083 RESID 6 (P): ----- -0.426 ----- 0.831 -0.429 ----- RESID 7 (L): 4.885 -0.345 ----- 0.117 0.008 -0.093 DATA CS_STAT_INFO N RMS: 2.627 ppm Count: 4 Average Difference: -0.744 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.277 ppm Count: 5 Average Difference: 0.215 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.261 ppm Count: 2 Average Difference: -0.224 +/- 0.187 ppm DATA CS_STAT_INFO CA RMS: 1.225 ppm Count: 5 Average Difference: 0.705 +/- 1.120 ppm DATA CS_STAT_INFO CB RMS: 5.199 ppm Count: 5 Average Difference: -3.305 +/- 4.487 ppm DATA CS_STAT_INFO HN RMS: 0.184 ppm Count: 4 Average Difference: -0.018 +/- 0.211 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.180 0.420 RESID 3 (T): HA 4.720 4.720 5.124 -0.404 RESID 3 (T): C 174.220 174.220 173.268 0.952 RESID 3 (T): CA 59.880 59.880 61.468 -1.587 RESID 3 (T): CB 79.960 79.960 70.582 9.378 RESID 3 (T): H 8.570 8.570 8.658 -0.088 RESID 4 (T): N 112.300 112.300 113.531 -1.231 RESID 4 (T): HA 4.630 4.630 4.576 0.054 RESID 4 (T): C 173.360 173.360 173.423 -0.063 RESID 4 (T): CA 59.240 59.240 61.194 -1.954 RESID 4 (T): CB 78.730 78.730 70.512 8.218 RESID 4 (T): H 8.730 8.730 8.088 0.642 RESID 5 (T): N 115.800 115.800 115.570 0.230 RESID 5 (T): HA 4.530 4.530 4.581 -0.051 RESID 5 (T): CA 59.620 59.620 59.165 0.455 RESID 5 (T): CB 69.760 69.760 69.735 0.025 RESID 5 (T): H 8.240 8.240 8.072 0.168 RESID 6 (P): HA 4.360 4.360 4.401 -0.041 RESID 6 (P): CA 62.910 62.910 63.364 -0.454 RESID 6 (P): CB 32.130 32.130 31.728 0.402 RESID 7 (L): N 123.300 123.300 125.949 -2.649 RESID 7 (L): HA 4.240 4.240 4.285 -0.045 RESID 7 (L): CA 55.430 55.430 55.920 -0.490 RESID 7 (L): CB 42.210 42.210 42.529 -0.319 RESID 7 (L): H 8.310 8.310 8.103 0.207 N HA C CA CB H RESID 4 (T): -1.231 0.054 -0.063 -1.954 8.218 0.642 RESID 5 (T): 0.230 -0.051 ----- 0.455 0.025 0.168 RESID 6 (P): ----- -0.041 ----- -0.454 0.402 ----- RESID 7 (L): -2.649 -0.045 ----- -0.490 -0.319 0.207 DATA CS_STAT_INFO N RMS: 1.480 ppm Count: 4 Average Difference: 0.807 +/- 1.432 ppm DATA CS_STAT_INFO HA RMS: 0.186 ppm Count: 5 Average Difference: 0.097 +/- 0.177 ppm DATA CS_STAT_INFO C RMS: 0.675 ppm Count: 2 Average Difference: -0.444 +/- 0.718 ppm DATA CS_STAT_INFO CA RMS: 1.183 ppm Count: 5 Average Difference: 0.806 +/- 0.967 ppm DATA CS_STAT_INFO CB RMS: 5.581 ppm Count: 5 Average Difference: -3.541 +/- 4.823 ppm DATA CS_STAT_INFO HN RMS: 0.350 ppm Count: 4 Average Difference: -0.232 +/- 0.303 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 112.740 0.860 RESID 3 (T): HA 4.720 4.720 5.028 -0.308 RESID 3 (T): C 174.220 174.220 173.873 0.347 RESID 3 (T): CA 59.880 59.880 61.424 -1.544 RESID 3 (T): CB 79.960 79.960 69.520 10.440 RESID 3 (T): H 8.570 8.570 8.578 -0.008 RESID 4 (T): N 112.300 112.300 114.072 -1.772 RESID 4 (T): HA 4.630 4.630 4.556 0.074 RESID 4 (T): C 173.360 173.360 173.885 -0.525 RESID 4 (T): CA 59.240 59.240 61.092 -1.852 RESID 4 (T): CB 78.730 78.730 69.403 9.327 RESID 4 (T): H 8.730 8.730 8.089 0.641 RESID 5 (T): N 115.800 115.800 114.727 1.073 RESID 5 (T): HA 4.530 4.530 4.554 -0.024 RESID 5 (T): CA 59.620 59.620 59.575 0.045 RESID 5 (T): CB 69.760 69.760 69.287 0.473 RESID 5 (T): H 8.240 8.240 8.103 0.137 RESID 6 (P): HA 4.360 4.360 4.436 -0.076 RESID 6 (P): CA 62.910 62.910 63.173 -0.263 RESID 6 (P): CB 32.130 32.130 31.986 0.144 RESID 7 (L): N 123.300 123.300 113.270 10.030 RESID 7 (L): HA 4.240 4.240 4.700 -0.460 RESID 7 (L): CA 55.430 55.430 53.734 1.696 RESID 7 (L): CB 42.210 42.210 43.508 -1.298 RESID 7 (L): H 8.310 8.310 7.883 0.427 N HA C CA CB H RESID 4 (T): -1.772 0.074 -0.525 -1.852 9.327 0.641 RESID 5 (T): 1.073 -0.024 ----- 0.045 0.473 0.137 RESID 6 (P): ----- -0.076 ----- -0.263 0.144 ----- RESID 7 (L): 10.030 -0.460 ----- 1.696 -1.298 0.427 DATA CS_STAT_INFO N RMS: 5.139 ppm Count: 4 Average Difference: -2.548 +/- 5.153 ppm DATA CS_STAT_INFO HA RMS: 0.252 ppm Count: 5 Average Difference: 0.159 +/- 0.219 ppm DATA CS_STAT_INFO C RMS: 0.445 ppm Count: 2 Average Difference: 0.089 +/- 0.617 ppm DATA CS_STAT_INFO CA RMS: 1.324 ppm Count: 5 Average Difference: 0.384 +/- 1.416 ppm DATA CS_STAT_INFO CB RMS: 6.291 ppm Count: 5 Average Difference: -3.817 +/- 5.592 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 4 Average Difference: -0.299 +/- 0.291 ppm ############################################################################ For conformer 28: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.235 -0.635 RESID 3 (T): HA 4.720 4.720 5.024 -0.304 RESID 3 (T): C 174.220 174.220 174.193 0.027 RESID 3 (T): CA 59.880 59.880 61.727 -1.847 RESID 3 (T): CB 79.960 79.960 69.929 10.031 RESID 3 (T): H 8.570 8.570 8.757 -0.187 RESID 4 (T): N 112.300 112.300 113.089 -0.789 RESID 4 (T): HA 4.630 4.630 4.501 0.129 RESID 4 (T): C 173.360 173.360 173.902 -0.542 RESID 4 (T): CA 59.240 59.240 61.045 -1.805 RESID 4 (T): CB 78.730 78.730 70.597 8.134 RESID 4 (T): H 8.730 8.730 7.991 0.739 RESID 5 (T): N 115.800 115.800 114.285 1.515 RESID 5 (T): HA 4.530 4.530 4.537 -0.007 RESID 5 (T): CA 59.620 59.620 60.253 -0.633 RESID 5 (T): CB 69.760 69.760 69.205 0.555 RESID 5 (T): H 8.240 8.240 8.173 0.067 RESID 6 (P): HA 4.360 4.360 4.609 -0.249 RESID 6 (P): CA 62.910 62.910 62.767 0.143 RESID 6 (P): CB 32.130 32.130 31.522 0.608 RESID 7 (L): N 123.300 123.300 123.241 0.059 RESID 7 (L): HA 4.240 4.240 4.517 -0.277 RESID 7 (L): CA 55.430 55.430 55.121 0.309 RESID 7 (L): CB 42.210 42.210 42.274 -0.064 RESID 7 (L): H 8.310 8.310 8.147 0.163 N HA C CA CB H RESID 4 (T): -0.789 0.129 -0.542 -1.805 8.134 0.739 RESID 5 (T): 1.515 -0.007 ----- -0.633 0.555 0.067 RESID 6 (P): ----- -0.249 ----- 0.143 0.608 ----- RESID 7 (L): 0.059 -0.277 ----- 0.309 -0.064 0.163 DATA CS_STAT_INFO N RMS: 0.912 ppm Count: 4 Average Difference: -0.038 +/- 1.052 ppm DATA CS_STAT_INFO HA RMS: 0.223 ppm Count: 5 Average Difference: 0.142 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.384 ppm Count: 2 Average Difference: 0.257 +/- 0.402 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 5 Average Difference: 0.767 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 5.787 ppm Count: 5 Average Difference: -3.853 +/- 4.828 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 4 Average Difference: -0.196 +/- 0.391 ppm ############################################################################ For conformer 29: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 115.176 -1.576 RESID 3 (T): HA 4.720 4.720 4.725 -0.005 RESID 3 (T): C 174.220 174.220 173.965 0.255 RESID 3 (T): CA 59.880 59.880 61.426 -1.546 RESID 3 (T): CB 79.960 79.960 70.169 9.791 RESID 3 (T): H 8.570 8.570 8.056 0.514 RESID 4 (T): N 112.300 112.300 113.634 -1.334 RESID 4 (T): HA 4.630 4.630 4.620 0.010 RESID 4 (T): C 173.360 173.360 173.937 -0.577 RESID 4 (T): CA 59.240 59.240 61.215 -1.975 RESID 4 (T): CB 78.730 78.730 70.357 8.373 RESID 4 (T): H 8.730 8.730 8.061 0.669 RESID 5 (T): N 115.800 115.800 115.029 0.771 RESID 5 (T): HA 4.530 4.530 4.510 0.020 RESID 5 (T): CA 59.620 59.620 59.971 -0.351 RESID 5 (T): CB 69.760 69.760 68.819 0.941 RESID 5 (T): H 8.240 8.240 8.056 0.184 RESID 6 (P): HA 4.360 4.360 4.282 0.078 RESID 6 (P): CA 62.910 62.910 63.231 -0.321 RESID 6 (P): CB 32.130 32.130 31.735 0.395 RESID 7 (L): N 123.300 123.300 126.159 -2.859 RESID 7 (L): HA 4.240 4.240 4.330 -0.090 RESID 7 (L): CA 55.430 55.430 55.473 -0.043 RESID 7 (L): CB 42.210 42.210 41.685 0.525 RESID 7 (L): H 8.310 8.310 8.285 0.025 N HA C CA CB H RESID 4 (T): -1.334 0.010 -0.577 -1.975 8.373 0.669 RESID 5 (T): 0.771 0.020 ----- -0.351 0.941 0.184 RESID 6 (P): ----- 0.078 ----- -0.321 0.395 ----- RESID 7 (L): -2.859 -0.090 ----- -0.043 0.525 0.025 DATA CS_STAT_INFO N RMS: 1.805 ppm Count: 4 Average Difference: 1.249 +/- 1.504 ppm DATA CS_STAT_INFO HA RMS: 0.054 ppm Count: 5 Average Difference: -0.003 +/- 0.060 ppm DATA CS_STAT_INFO C RMS: 0.446 ppm Count: 2 Average Difference: 0.161 +/- 0.588 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 5 Average Difference: 0.847 +/- 0.856 ppm DATA CS_STAT_INFO CB RMS: 5.784 ppm Count: 5 Average Difference: -4.005 +/- 4.666 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 4 Average Difference: -0.348 +/- 0.295 ppm ############################################################################ For conformer 30: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 115.122 -1.522 RESID 3 (T): HA 4.720 4.720 4.694 0.026 RESID 3 (T): C 174.220 174.220 174.344 -0.124 RESID 3 (T): CA 59.880 59.880 62.465 -2.585 RESID 3 (T): CB 79.960 79.960 68.916 11.044 RESID 3 (T): H 8.570 8.570 8.542 0.028 RESID 4 (T): N 112.300 112.300 115.134 -2.834 RESID 4 (T): HA 4.630 4.630 4.588 0.042 RESID 4 (T): C 173.360 173.360 173.343 0.017 RESID 4 (T): CA 59.240 59.240 61.205 -1.965 RESID 4 (T): CB 78.730 78.730 69.915 8.815 RESID 4 (T): H 8.730 8.730 7.881 0.849 RESID 5 (T): N 115.800 115.800 116.697 -0.897 RESID 5 (T): HA 4.530 4.530 4.586 -0.056 RESID 5 (T): CA 59.620 59.620 60.440 -0.820 RESID 5 (T): CB 69.760 69.760 69.165 0.595 RESID 5 (T): H 8.240 8.240 8.306 -0.066 RESID 6 (P): HA 4.360 4.360 4.312 0.048 RESID 6 (P): CA 62.910 62.910 63.012 -0.102 RESID 6 (P): CB 32.130 32.130 32.152 -0.022 RESID 7 (L): N 123.300 123.300 121.522 1.778 RESID 7 (L): HA 4.240 4.240 4.311 -0.071 RESID 7 (L): CA 55.430 55.430 55.167 0.263 RESID 7 (L): CB 42.210 42.210 42.132 0.078 RESID 7 (L): H 8.310 8.310 8.251 0.059 N HA C CA CB H RESID 4 (T): -2.834 0.042 0.017 -1.965 8.815 0.849 RESID 5 (T): -0.897 -0.056 ----- -0.820 0.595 -0.066 RESID 6 (P): ----- 0.048 ----- -0.102 -0.022 ----- RESID 7 (L): 1.778 -0.071 ----- 0.263 0.078 0.059 DATA CS_STAT_INFO N RMS: 1.892 ppm Count: 4 Average Difference: 0.869 +/- 1.940 ppm DATA CS_STAT_INFO HA RMS: 0.051 ppm Count: 5 Average Difference: 0.002 +/- 0.057 ppm DATA CS_STAT_INFO C RMS: 0.088 ppm Count: 2 Average Difference: 0.053 +/- 0.100 ppm DATA CS_STAT_INFO CA RMS: 1.503 ppm Count: 5 Average Difference: 1.042 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 6.325 ppm Count: 5 Average Difference: -4.102 +/- 5.383 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 4 Average Difference: -0.217 +/- 0.425 ppm ############################################################################ For conformer 31: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.853 -1.253 RESID 3 (T): HA 4.720 4.720 5.052 -0.332 RESID 3 (T): C 174.220 174.220 174.439 -0.219 RESID 3 (T): CA 59.880 59.880 61.841 -1.961 RESID 3 (T): CB 79.960 79.960 70.345 9.615 RESID 3 (T): H 8.570 8.570 8.546 0.024 RESID 4 (T): N 112.300 112.300 112.975 -0.675 RESID 4 (T): HA 4.630 4.630 4.539 0.091 RESID 4 (T): C 173.360 173.360 173.868 -0.508 RESID 4 (T): CA 59.240 59.240 61.342 -2.102 RESID 4 (T): CB 78.730 78.730 70.628 8.102 RESID 4 (T): H 8.730 8.730 8.153 0.577 RESID 5 (T): N 115.800 115.800 114.154 1.646 RESID 5 (T): HA 4.530 4.530 4.643 -0.113 RESID 5 (T): CA 59.620 59.620 59.730 -0.110 RESID 5 (T): CB 69.760 69.760 69.003 0.757 RESID 5 (T): H 8.240 8.240 8.223 0.017 RESID 6 (P): HA 4.360 4.360 4.551 -0.191 RESID 6 (P): CA 62.910 62.910 62.741 0.169 RESID 6 (P): CB 32.130 32.130 31.674 0.456 RESID 7 (L): N 123.300 123.300 126.412 -3.112 RESID 7 (L): HA 4.240 4.240 4.382 -0.142 RESID 7 (L): CA 55.430 55.430 55.454 -0.024 RESID 7 (L): CB 42.210 42.210 42.769 -0.559 RESID 7 (L): H 8.310 8.310 8.457 -0.147 N HA C CA CB H RESID 4 (T): -0.675 0.091 -0.508 -2.102 8.102 0.577 RESID 5 (T): 1.646 -0.113 ----- -0.110 0.757 0.017 RESID 6 (P): ----- -0.191 ----- 0.169 0.456 ----- RESID 7 (L): -3.112 -0.142 ----- -0.024 -0.559 -0.147 DATA CS_STAT_INFO N RMS: 1.899 ppm Count: 4 Average Difference: 0.848 +/- 1.961 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 5 Average Difference: 0.137 +/- 0.153 ppm DATA CS_STAT_INFO C RMS: 0.391 ppm Count: 2 Average Difference: 0.363 +/- 0.204 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 5 Average Difference: 0.805 +/- 1.125 ppm DATA CS_STAT_INFO CB RMS: 5.642 ppm Count: 5 Average Difference: -3.674 +/- 4.787 ppm DATA CS_STAT_INFO HN RMS: 0.298 ppm Count: 4 Average Difference: -0.118 +/- 0.316 ppm ############################################################################ For conformer 32: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.631 -0.031 RESID 3 (T): HA 4.720 4.720 5.074 -0.354 RESID 3 (T): C 174.220 174.220 174.059 0.161 RESID 3 (T): CA 59.880 59.880 61.524 -1.644 RESID 3 (T): CB 79.960 79.960 70.419 9.541 RESID 3 (T): H 8.570 8.570 8.718 -0.148 RESID 4 (T): N 112.300 112.300 113.008 -0.708 RESID 4 (T): HA 4.630 4.630 4.472 0.158 RESID 4 (T): C 173.360 173.360 173.796 -0.436 RESID 4 (T): CA 59.240 59.240 60.946 -1.706 RESID 4 (T): CB 78.730 78.730 70.555 8.175 RESID 4 (T): H 8.730 8.730 8.025 0.705 RESID 5 (T): N 115.800 115.800 117.364 -1.564 RESID 5 (T): HA 4.530 4.530 4.604 -0.074 RESID 5 (T): CA 59.620 59.620 60.662 -1.042 RESID 5 (T): CB 69.760 69.760 69.573 0.187 RESID 5 (T): H 8.240 8.240 8.216 0.024 RESID 6 (P): HA 4.360 4.360 4.416 -0.056 RESID 6 (P): CA 62.910 62.910 63.282 -0.372 RESID 6 (P): CB 32.130 32.130 32.148 -0.018 RESID 7 (L): N 123.300 123.300 115.208 8.092 RESID 7 (L): HA 4.240 4.240 4.750 -0.510 RESID 7 (L): CA 55.430 55.430 54.994 0.436 RESID 7 (L): CB 42.210 42.210 42.731 -0.521 RESID 7 (L): H 8.310 8.310 8.350 -0.040 N HA C CA CB H RESID 4 (T): -0.708 0.158 -0.436 -1.706 8.175 0.705 RESID 5 (T): -1.564 -0.074 ----- -1.042 0.187 0.024 RESID 6 (P): ----- -0.056 ----- -0.372 -0.018 ----- RESID 7 (L): 8.092 -0.510 ----- 0.436 -0.521 -0.040 DATA CS_STAT_INFO N RMS: 4.136 ppm Count: 4 Average Difference: -1.447 +/- 4.474 ppm DATA CS_STAT_INFO HA RMS: 0.289 ppm Count: 5 Average Difference: 0.167 +/- 0.264 ppm DATA CS_STAT_INFO C RMS: 0.329 ppm Count: 2 Average Difference: 0.138 +/- 0.422 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 5 Average Difference: 0.865 +/- 0.906 ppm DATA CS_STAT_INFO CB RMS: 5.624 ppm Count: 5 Average Difference: -3.473 +/- 4.946 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 4 Average Difference: -0.135 +/- 0.387 ppm ############################################################################ For conformer 33: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 115.144 -1.544 RESID 3 (T): HA 4.720 4.720 5.022 -0.302 RESID 3 (T): C 174.220 174.220 173.832 0.388 RESID 3 (T): CA 59.880 59.880 61.579 -1.699 RESID 3 (T): CB 79.960 79.960 70.904 9.056 RESID 3 (T): H 8.570 8.570 8.507 0.063 RESID 4 (T): N 112.300 112.300 113.751 -1.451 RESID 4 (T): HA 4.630 4.630 4.500 0.130 RESID 4 (T): C 173.360 173.360 173.629 -0.269 RESID 4 (T): CA 59.240 59.240 61.279 -2.039 RESID 4 (T): CB 78.730 78.730 70.908 7.822 RESID 4 (T): H 8.730 8.730 8.150 0.580 RESID 5 (T): N 115.800 115.800 115.136 0.664 RESID 5 (T): HA 4.530 4.530 4.587 -0.057 RESID 5 (T): CA 59.620 59.620 59.923 -0.304 RESID 5 (T): CB 69.760 69.760 68.495 1.265 RESID 5 (T): H 8.240 8.240 8.039 0.201 RESID 6 (P): HA 4.360 4.360 4.322 0.038 RESID 6 (P): CA 62.910 62.910 63.086 -0.176 RESID 6 (P): CB 32.130 32.130 32.099 0.031 RESID 7 (L): N 123.300 123.300 124.443 -1.143 RESID 7 (L): HA 4.240 4.240 4.320 -0.080 RESID 7 (L): CA 55.430 55.430 55.179 0.251 RESID 7 (L): CB 42.210 42.210 41.697 0.513 RESID 7 (L): H 8.310 8.310 8.338 -0.028 N HA C CA CB H RESID 4 (T): -1.451 0.130 -0.269 -2.039 7.822 0.580 RESID 5 (T): 0.664 -0.057 ----- -0.304 1.265 0.201 RESID 6 (P): ----- 0.038 ----- -0.176 0.031 ----- RESID 7 (L): -1.143 -0.080 ----- 0.251 0.513 -0.028 DATA CS_STAT_INFO N RMS: 1.249 ppm Count: 4 Average Difference: 0.868 +/- 1.036 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 5 Average Difference: 0.054 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.334 ppm Count: 2 Average Difference: -0.060 +/- 0.465 ppm DATA CS_STAT_INFO CA RMS: 1.203 ppm Count: 5 Average Difference: 0.793 +/- 1.010 ppm DATA CS_STAT_INFO CB RMS: 5.386 ppm Count: 5 Average Difference: -3.737 +/- 4.336 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 4 Average Difference: -0.204 +/- 0.268 ppm ############################################################################ For conformer 34: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.878 -0.278 RESID 3 (T): HA 4.720 4.720 5.108 -0.388 RESID 3 (T): C 174.220 174.220 174.096 0.124 RESID 3 (T): CA 59.880 59.880 61.616 -1.736 RESID 3 (T): CB 79.960 79.960 70.080 9.880 RESID 3 (T): H 8.570 8.570 8.585 -0.015 RESID 4 (T): N 112.300 112.300 113.281 -0.981 RESID 4 (T): HA 4.630 4.630 4.483 0.147 RESID 4 (T): C 173.360 173.360 173.778 -0.418 RESID 4 (T): CA 59.240 59.240 61.263 -2.023 RESID 4 (T): CB 78.730 78.730 70.434 8.296 RESID 4 (T): H 8.730 8.730 8.179 0.551 RESID 5 (T): N 115.800 115.800 114.826 0.974 RESID 5 (T): HA 4.530 4.530 4.616 -0.086 RESID 5 (T): CA 59.620 59.620 60.301 -0.681 RESID 5 (T): CB 69.760 69.760 68.753 1.007 RESID 5 (T): H 8.240 8.240 8.301 -0.061 RESID 6 (P): HA 4.360 4.360 4.543 -0.183 RESID 6 (P): CA 62.910 62.910 62.749 0.161 RESID 6 (P): CB 32.130 32.130 31.730 0.400 RESID 7 (L): N 123.300 123.300 127.554 -4.254 RESID 7 (L): HA 4.240 4.240 4.343 -0.103 RESID 7 (L): CA 55.430 55.430 55.134 0.296 RESID 7 (L): CB 42.210 42.210 39.910 2.300 RESID 7 (L): H 8.310 8.310 8.674 -0.364 N HA C CA CB H RESID 4 (T): -0.981 0.147 -0.418 -2.023 8.296 0.551 RESID 5 (T): 0.974 -0.086 ----- -0.681 1.007 -0.061 RESID 6 (P): ----- -0.183 ----- 0.161 0.400 ----- RESID 7 (L): -4.254 -0.103 ----- 0.296 2.300 -0.364 DATA CS_STAT_INFO N RMS: 2.241 ppm Count: 4 Average Difference: 1.135 +/- 2.231 ppm DATA CS_STAT_INFO HA RMS: 0.211 ppm Count: 5 Average Difference: 0.123 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 0.308 ppm Count: 2 Average Difference: 0.147 +/- 0.383 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 5 Average Difference: 0.797 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 5.881 ppm Count: 5 Average Difference: -4.377 +/- 4.391 ppm DATA CS_STAT_INFO HN RMS: 0.332 ppm Count: 4 Average Difference: -0.028 +/- 0.382 ppm ############################################################################ For conformer 35: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 113.032 0.568 RESID 3 (T): HA 4.720 4.720 5.053 -0.333 RESID 3 (T): C 174.220 174.220 173.342 0.878 RESID 3 (T): CA 59.880 59.880 61.241 -1.361 RESID 3 (T): CB 79.960 79.960 71.290 8.670 RESID 3 (T): H 8.570 8.570 8.631 -0.061 RESID 4 (T): N 112.300 112.300 114.939 -2.639 RESID 4 (T): HA 4.630 4.630 4.549 0.081 RESID 4 (T): C 173.360 173.360 173.662 -0.302 RESID 4 (T): CA 59.240 59.240 61.378 -2.138 RESID 4 (T): CB 78.730 78.730 70.564 8.166 RESID 4 (T): H 8.730 8.730 8.104 0.626 RESID 5 (T): N 115.800 115.800 115.265 0.535 RESID 5 (T): HA 4.530 4.530 4.535 -0.005 RESID 5 (T): CA 59.620 59.620 60.109 -0.490 RESID 5 (T): CB 69.760 69.760 68.438 1.323 RESID 5 (T): H 8.240 8.240 8.064 0.176 RESID 6 (P): HA 4.360 4.360 4.318 0.042 RESID 6 (P): CA 62.910 62.910 63.331 -0.421 RESID 6 (P): CB 32.130 32.130 31.765 0.365 RESID 7 (L): N 123.300 123.300 125.252 -1.952 RESID 7 (L): HA 4.240 4.240 4.362 -0.122 RESID 7 (L): CA 55.430 55.430 54.928 0.502 RESID 7 (L): CB 42.210 42.210 40.892 1.318 RESID 7 (L): H 8.310 8.310 8.227 0.083 N HA C CA CB H RESID 4 (T): -2.639 0.081 -0.302 -2.138 8.166 0.626 RESID 5 (T): 0.535 -0.005 ----- -0.490 1.323 0.176 RESID 6 (P): ----- 0.042 ----- -0.421 0.365 ----- RESID 7 (L): -1.952 -0.122 ----- 0.502 1.318 0.083 DATA CS_STAT_INFO N RMS: 1.687 ppm Count: 4 Average Difference: 0.872 +/- 1.668 ppm DATA CS_STAT_INFO HA RMS: 0.164 ppm Count: 5 Average Difference: 0.067 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.657 ppm Count: 2 Average Difference: -0.288 +/- 0.834 ppm DATA CS_STAT_INFO CA RMS: 1.191 ppm Count: 5 Average Difference: 0.781 +/- 1.005 ppm DATA CS_STAT_INFO CB RMS: 5.394 ppm Count: 5 Average Difference: -3.968 +/- 4.085 ppm DATA CS_STAT_INFO HN RMS: 0.329 ppm Count: 4 Average Difference: -0.206 +/- 0.296 ppm ############################################################################ For conformer 36: Atom Original Corrected SPARTA Difference RESID 3 (T): N 113.600 113.600 114.869 -1.269 RESID 3 (T): HA 4.720 4.720 4.662 0.058 RESID 3 (T): C 174.220 174.220 173.846 0.374 RESID 3 (T): CA 59.880 59.880 61.115 -1.235 RESID 3 (T): CB 79.960 79.960 70.912 9.048 RESID 3 (T): H 8.570 8.570 7.946 0.624 RESID 4 (T): N 112.300 112.300 114.923 -2.623 RESID 4 (T): HA 4.630 4.630 4.600 0.030 RESID 4 (T): C 173.360 173.360 174.647 -1.287 RESID 4 (T): CA 59.240 59.240 61.778 -2.538 RESID 4 (T): CB 78.730 78.730 69.812 8.918 RESID 4 (T): H 8.730 8.730 8.207 0.523 RESID 5 (T): N 115.800 115.800 115.998 -0.198 RESID 5 (T): HA 4.530 4.530 4.522 0.008 RESID 5 (T): CA 59.620 59.620 59.948 -0.328 RESID 5 (T): CB 69.760 69.760 69.490 0.270 RESID 5 (T): H 8.240 8.240 8.115 0.125 RESID 6 (P): HA 4.360 4.360 4.368 -0.008 RESID 6 (P): CA 62.910 62.910 63.833 -0.923 RESID 6 (P): CB 32.130 32.130 31.002 1.128 RESID 7 (L): N 123.300 123.300 123.354 -0.054 RESID 7 (L): HA 4.240 4.240 4.501 -0.261 RESID 7 (L): CA 55.430 55.430 54.469 0.961 RESID 7 (L): CB 42.210 42.210 44.471 -2.260 RESID 7 (L): H 8.310 8.310 7.894 0.416 N HA C CA CB H RESID 4 (T): -2.623 0.030 -1.287 -2.538 8.918 0.523 RESID 5 (T): -0.198 0.008 ----- -0.328 0.270 0.125 RESID 6 (P): ----- -0.008 ----- -0.923 1.128 ----- RESID 7 (L): -0.054 -0.261 ----- 0.961 -2.260 0.416 DATA CS_STAT_INFO N RMS: 1.461 ppm Count: 4 Average Difference: 1.036 +/- 1.189 ppm DATA CS_STAT_INFO HA RMS: 0.120 ppm Count: 5 Average Difference: 0.035 +/- 0.129 ppm DATA CS_STAT_INFO C RMS: 0.948 ppm Count: 2 Average Difference: 0.456 +/- 1.175 ppm DATA CS_STAT_INFO CA RMS: 1.404 ppm Count: 5 Average Difference: 0.813 +/- 1.279 ppm DATA CS_STAT_INFO CB RMS: 5.794 ppm Count: 5 Average Difference: -3.420 +/- 5.228 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 4 Average Difference: -0.422 +/- 0.216 ppm