For BMRB entry 17874: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 113.339 1.551 RESID 3 (T): HA 4.510 4.510 4.547 -0.037 RESID 3 (T): C 174.890 174.890 174.624 0.266 RESID 3 (T): CA 61.750 61.750 61.966 -0.216 RESID 3 (T): CB 70.050 70.050 69.201 0.850 RESID 3 (T): H 8.360 8.360 8.196 0.164 RESID 4 (T): N 115.500 115.500 114.626 0.874 RESID 4 (T): HA 4.640 4.640 4.882 -0.242 RESID 4 (T): C 173.670 173.670 173.795 -0.125 RESID 4 (T): CA 59.760 59.760 61.404 -1.644 RESID 4 (T): CB 78.310 78.310 70.370 7.940 RESID 4 (T): H 8.620 8.620 8.185 0.435 RESID 5 (T): N 116.720 116.720 112.520 4.200 RESID 5 (T): HA 4.550 4.550 4.542 0.008 RESID 5 (T): C 172.390 172.390 172.078 0.312 RESID 5 (T): CA 59.780 59.780 59.211 0.569 RESID 5 (T): CB 69.710 69.710 69.728 -0.018 RESID 5 (T): H 8.310 8.310 7.975 0.335 RESID 6 (P): HA 4.370 4.370 4.364 0.006 RESID 6 (P): C 176.950 176.950 176.331 0.619 RESID 6 (P): CA 63.040 63.040 63.239 -0.199 RESID 6 (P): CB 32.120 32.120 31.693 0.427 RESID 7 (L): N 123.250 123.250 126.427 -3.177 RESID 7 (L): HA 4.260 4.260 4.315 -0.055 RESID 7 (L): C 177.570 177.570 176.640 0.930 RESID 7 (L): CA 55.510 55.510 55.344 0.166 RESID 7 (L): CB 42.320 42.320 41.479 0.841 RESID 7 (L): H 8.410 8.410 8.402 0.008 N HA C CA CB H RESID 4 (T): 0.874 -0.242 -0.125 -1.644 7.940 0.435 RESID 5 (T): 4.200 0.008 0.312 0.569 -0.018 0.335 RESID 6 (P): ----- 0.006 0.619 -0.199 0.427 ----- RESID 7 (L): -3.177 -0.055 0.930 0.166 0.841 0.008 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 4 Average Difference: -0.862 +/- 3.051 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 5 Average Difference: 0.064 +/- 0.103 ppm DATA CS_STAT_INFO C RMS: 0.535 ppm Count: 5 Average Difference: -0.400 +/- 0.397 ppm DATA CS_STAT_INFO CA RMS: 0.792 ppm Count: 5 Average Difference: 0.265 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 3.596 ppm Count: 5 Average Difference: -2.008 +/- 3.335 ppm DATA CS_STAT_INFO HN RMS: 0.286 ppm Count: 4 Average Difference: -0.235 +/- 0.188 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 113.817 1.073 RESID 3 (T): HA 4.510 4.510 4.419 0.091 RESID 3 (T): C 174.890 174.890 173.980 0.910 RESID 3 (T): CA 61.750 61.750 61.581 0.169 RESID 3 (T): CB 70.050 70.050 69.354 0.696 RESID 3 (T): H 8.360 8.360 7.884 0.476 RESID 4 (T): N 115.500 115.500 115.502 -0.002 RESID 4 (T): HA 4.640 4.640 4.535 0.105 RESID 4 (T): C 173.670 173.670 174.853 -1.183 RESID 4 (T): CA 59.760 59.760 61.707 -1.947 RESID 4 (T): CB 78.310 78.310 69.857 8.453 RESID 4 (T): H 8.620 8.620 7.757 0.863 RESID 5 (T): N 116.720 116.720 115.296 1.424 RESID 5 (T): HA 4.550 4.550 4.548 0.002 RESID 5 (T): C 172.390 172.390 173.605 -1.215 RESID 5 (T): CA 59.780 59.780 59.031 0.749 RESID 5 (T): CB 69.710 69.710 69.928 -0.218 RESID 5 (T): H 8.310 8.310 8.104 0.206 RESID 6 (P): HA 4.370 4.370 4.386 -0.016 RESID 6 (P): C 176.950 176.950 175.725 1.225 RESID 6 (P): CA 63.040 63.040 63.767 -0.727 RESID 6 (P): CB 32.120 32.120 29.851 2.269 RESID 7 (L): N 123.250 123.250 122.637 0.613 RESID 7 (L): HA 4.260 4.260 4.856 -0.596 RESID 7 (L): C 177.570 177.570 175.002 2.568 RESID 7 (L): CA 55.510 55.510 54.001 1.509 RESID 7 (L): CB 42.320 42.320 44.679 -2.359 RESID 7 (L): H 8.410 8.410 8.004 0.406 N HA C CA CB H RESID 4 (T): -0.002 0.105 -1.183 -1.947 8.453 0.863 RESID 5 (T): 1.424 0.002 -1.215 0.749 -0.218 0.206 RESID 6 (P): ----- -0.016 1.225 -0.727 2.269 ----- RESID 7 (L): 0.613 -0.596 2.568 1.509 -2.359 0.406 DATA CS_STAT_INFO N RMS: 0.943 ppm Count: 4 Average Difference: -0.777 +/- 0.616 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 5 Average Difference: 0.083 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.536 ppm Count: 5 Average Difference: -0.461 +/- 1.638 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 5 Average Difference: 0.050 +/- 1.339 ppm DATA CS_STAT_INFO CB RMS: 4.067 ppm Count: 5 Average Difference: -1.768 +/- 4.095 ppm DATA CS_STAT_INFO HN RMS: 0.543 ppm Count: 4 Average Difference: -0.488 +/- 0.275 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 113.307 1.583 RESID 3 (T): HA 4.510 4.510 4.542 -0.032 RESID 3 (T): C 174.890 174.890 174.564 0.326 RESID 3 (T): CA 61.750 61.750 62.008 -0.258 RESID 3 (T): CB 70.050 70.050 69.672 0.378 RESID 3 (T): H 8.360 8.360 7.878 0.482 RESID 4 (T): N 115.500 115.500 113.491 2.009 RESID 4 (T): HA 4.640 4.640 4.475 0.165 RESID 4 (T): C 173.670 173.670 174.311 -0.641 RESID 4 (T): CA 59.760 59.760 61.558 -1.798 RESID 4 (T): CB 78.310 78.310 69.089 9.221 RESID 4 (T): H 8.620 8.620 7.918 0.702 RESID 5 (T): N 116.720 116.720 120.097 -3.377 RESID 5 (T): HA 4.550 4.550 4.484 0.066 RESID 5 (T): C 172.390 172.390 172.839 -0.449 RESID 5 (T): CA 59.780 59.780 59.866 -0.086 RESID 5 (T): CB 69.710 69.710 69.097 0.613 RESID 5 (T): H 8.310 8.310 7.443 0.867 RESID 6 (P): HA 4.370 4.370 4.269 0.101 RESID 6 (P): C 176.950 176.950 175.568 1.382 RESID 6 (P): CA 63.040 63.040 63.857 -0.817 RESID 6 (P): CB 32.120 32.120 31.159 0.961 RESID 7 (L): N 123.250 123.250 124.470 -1.220 RESID 7 (L): HA 4.260 4.260 4.511 -0.251 RESID 7 (L): C 177.570 177.570 175.174 2.396 RESID 7 (L): CA 55.510 55.510 53.942 1.568 RESID 7 (L): CB 42.320 42.320 44.558 -2.238 RESID 7 (L): H 8.410 8.410 7.667 0.743 N HA C CA CB H RESID 4 (T): 2.009 0.165 -0.641 -1.798 9.221 0.702 RESID 5 (T): -3.377 0.066 -0.449 -0.086 0.613 0.867 RESID 6 (P): ----- 0.101 1.382 -0.817 0.961 ----- RESID 7 (L): -1.220 -0.251 2.396 1.568 -2.238 0.743 DATA CS_STAT_INFO N RMS: 2.204 ppm Count: 4 Average Difference: 0.251 +/- 2.529 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 5 Average Difference: -0.010 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 1.294 ppm Count: 5 Average Difference: -0.603 +/- 1.280 ppm DATA CS_STAT_INFO CA RMS: 1.134 ppm Count: 5 Average Difference: 0.278 +/- 1.230 ppm DATA CS_STAT_INFO CB RMS: 4.277 ppm Count: 5 Average Difference: -1.787 +/- 4.345 ppm DATA CS_STAT_INFO HN RMS: 0.712 ppm Count: 4 Average Difference: -0.699 +/- 0.161 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.522 0.368 RESID 3 (T): HA 4.510 4.510 4.486 0.024 RESID 3 (T): C 174.890 174.890 173.576 1.314 RESID 3 (T): CA 61.750 61.750 62.089 -0.339 RESID 3 (T): CB 70.050 70.050 69.367 0.683 RESID 3 (T): H 8.360 8.360 8.089 0.271 RESID 4 (T): N 115.500 115.500 115.040 0.460 RESID 4 (T): HA 4.640 4.640 4.566 0.074 RESID 4 (T): C 173.670 173.670 174.617 -0.947 RESID 4 (T): CA 59.760 59.760 62.003 -2.243 RESID 4 (T): CB 78.310 78.310 70.177 8.133 RESID 4 (T): H 8.620 8.620 7.739 0.881 RESID 5 (T): N 116.720 116.720 116.852 -0.132 RESID 5 (T): HA 4.550 4.550 4.587 -0.037 RESID 5 (T): C 172.390 172.390 172.787 -0.397 RESID 5 (T): CA 59.780 59.780 60.644 -0.864 RESID 5 (T): CB 69.710 69.710 69.160 0.550 RESID 5 (T): H 8.310 8.310 8.142 0.168 RESID 6 (P): HA 4.370 4.370 4.576 -0.206 RESID 6 (P): C 176.950 176.950 175.330 1.620 RESID 6 (P): CA 63.040 63.040 63.102 -0.062 RESID 6 (P): CB 32.120 32.120 32.328 -0.208 RESID 7 (L): N 123.250 123.250 117.456 5.794 RESID 7 (L): HA 4.260 4.260 4.729 -0.469 RESID 7 (L): C 177.570 177.570 174.751 2.819 RESID 7 (L): CA 55.510 55.510 54.061 1.449 RESID 7 (L): CB 42.320 42.320 42.576 -0.256 RESID 7 (L): H 8.410 8.410 7.922 0.488 N HA C CA CB H RESID 4 (T): 0.460 0.074 -0.947 -2.243 8.133 0.881 RESID 5 (T): -0.132 -0.037 -0.397 -0.864 0.550 0.168 RESID 6 (P): ----- -0.206 1.620 -0.062 -0.208 ----- RESID 7 (L): 5.794 -0.469 2.819 1.449 -0.256 0.488 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 4 Average Difference: -1.622 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.232 ppm Count: 5 Average Difference: 0.123 +/- 0.221 ppm DATA CS_STAT_INFO C RMS: 1.634 ppm Count: 5 Average Difference: -0.882 +/- 1.538 ppm DATA CS_STAT_INFO CA RMS: 1.265 ppm Count: 5 Average Difference: 0.412 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 3.661 ppm Count: 5 Average Difference: -1.780 +/- 3.577 ppm DATA CS_STAT_INFO HN RMS: 0.528 ppm Count: 4 Average Difference: -0.452 +/- 0.315 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 116.332 -1.442 RESID 3 (T): HA 4.510 4.510 4.451 0.059 RESID 3 (T): C 174.890 174.890 173.800 1.090 RESID 3 (T): CA 61.750 61.750 61.664 0.086 RESID 3 (T): CB 70.050 70.050 69.433 0.618 RESID 3 (T): H 8.360 8.360 8.054 0.306 RESID 4 (T): N 115.500 115.500 115.326 0.174 RESID 4 (T): HA 4.640 4.640 4.544 0.096 RESID 4 (T): C 173.670 173.670 174.140 -0.470 RESID 4 (T): CA 59.760 59.760 61.752 -1.992 RESID 4 (T): CB 78.310 78.310 69.808 8.502 RESID 4 (T): H 8.620 8.620 7.617 1.003 RESID 5 (T): N 116.720 116.720 115.085 1.635 RESID 5 (T): HA 4.550 4.550 4.548 0.002 RESID 5 (T): C 172.390 172.390 172.200 0.190 RESID 5 (T): CA 59.780 59.780 60.334 -0.554 RESID 5 (T): CB 69.710 69.710 68.960 0.750 RESID 5 (T): H 8.310 8.310 8.055 0.255 RESID 6 (P): HA 4.370 4.370 4.703 -0.333 RESID 6 (P): C 176.950 176.950 176.378 0.572 RESID 6 (P): CA 63.040 63.040 62.635 0.405 RESID 6 (P): CB 32.120 32.120 31.853 0.267 RESID 7 (L): N 123.250 123.250 119.589 3.661 RESID 7 (L): HA 4.260 4.260 4.644 -0.384 RESID 7 (L): C 177.570 177.570 176.234 1.336 RESID 7 (L): CA 55.510 55.510 55.138 0.372 RESID 7 (L): CB 42.320 42.320 43.148 -0.828 RESID 7 (L): H 8.410 8.410 7.948 0.462 N HA C CA CB H RESID 4 (T): 0.174 0.096 -0.470 -1.992 8.502 1.003 RESID 5 (T): 1.635 0.002 0.190 -0.554 0.750 0.255 RESID 6 (P): ----- -0.333 0.572 0.405 0.267 ----- RESID 7 (L): 3.661 -0.384 1.336 0.372 -0.828 0.462 DATA CS_STAT_INFO N RMS: 2.132 ppm Count: 4 Average Difference: -1.007 +/- 2.170 ppm DATA CS_STAT_INFO HA RMS: 0.233 ppm Count: 5 Average Difference: 0.112 +/- 0.228 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 5 Average Difference: -0.544 +/- 0.721 ppm DATA CS_STAT_INFO CA RMS: 0.958 ppm Count: 5 Average Difference: 0.337 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 3.846 ppm Count: 5 Average Difference: -1.862 +/- 3.763 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 4 Average Difference: -0.506 +/- 0.343 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 116.551 -1.661 RESID 3 (T): HA 4.510 4.510 4.435 0.075 RESID 3 (T): C 174.890 174.890 173.986 0.904 RESID 3 (T): CA 61.750 61.750 61.676 0.074 RESID 3 (T): CB 70.050 70.050 69.434 0.616 RESID 3 (T): H 8.360 8.360 8.008 0.352 RESID 4 (T): N 115.500 115.500 116.555 -1.055 RESID 4 (T): HA 4.640 4.640 4.588 0.052 RESID 4 (T): C 173.670 173.670 174.818 -1.148 RESID 4 (T): CA 59.760 59.760 61.711 -1.951 RESID 4 (T): CB 78.310 78.310 69.613 8.697 RESID 4 (T): H 8.620 8.620 7.728 0.892 RESID 5 (T): N 116.720 116.720 115.770 0.950 RESID 5 (T): HA 4.550 4.550 4.558 -0.008 RESID 5 (T): C 172.390 172.390 173.774 -1.384 RESID 5 (T): CA 59.780 59.780 59.129 0.651 RESID 5 (T): CB 69.710 69.710 69.870 -0.160 RESID 5 (T): H 8.310 8.310 8.115 0.195 RESID 6 (P): HA 4.370 4.370 4.263 0.107 RESID 6 (P): C 176.950 176.950 175.677 1.273 RESID 6 (P): CA 63.040 63.040 63.105 -0.065 RESID 6 (P): CB 32.120 32.120 30.554 1.566 RESID 7 (L): N 123.250 123.250 126.221 -2.971 RESID 7 (L): HA 4.260 4.260 4.404 -0.144 RESID 7 (L): C 177.570 177.570 175.775 1.795 RESID 7 (L): CA 55.510 55.510 54.904 0.606 RESID 7 (L): CB 42.320 42.320 41.925 0.395 RESID 7 (L): H 8.410 8.410 8.098 0.312 N HA C CA CB H RESID 4 (T): -1.055 0.052 -1.148 -1.951 8.697 0.892 RESID 5 (T): 0.950 -0.008 -1.384 0.651 -0.160 0.195 RESID 6 (P): ----- 0.107 1.273 -0.065 1.566 ----- RESID 7 (L): -2.971 -0.144 1.795 0.606 0.395 0.312 DATA CS_STAT_INFO N RMS: 1.844 ppm Count: 4 Average Difference: 1.184 +/- 1.632 ppm DATA CS_STAT_INFO HA RMS: 0.090 ppm Count: 5 Average Difference: -0.016 +/- 0.099 ppm DATA CS_STAT_INFO C RMS: 1.334 ppm Count: 5 Average Difference: -0.288 +/- 1.456 ppm DATA CS_STAT_INFO CA RMS: 0.960 ppm Count: 5 Average Difference: 0.137 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 3.966 ppm Count: 5 Average Difference: -2.223 +/- 3.672 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 4 Average Difference: -0.438 +/- 0.310 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.939 -0.049 RESID 3 (T): HA 4.510 4.510 4.570 -0.060 RESID 3 (T): C 174.890 174.890 174.114 0.776 RESID 3 (T): CA 61.750 61.750 62.246 -0.496 RESID 3 (T): CB 70.050 70.050 69.455 0.595 RESID 3 (T): H 8.360 8.360 8.145 0.215 RESID 4 (T): N 115.500 115.500 113.481 2.019 RESID 4 (T): HA 4.640 4.640 4.473 0.167 RESID 4 (T): C 173.670 173.670 174.576 -0.906 RESID 4 (T): CA 59.760 59.760 62.099 -2.339 RESID 4 (T): CB 78.310 78.310 69.337 8.973 RESID 4 (T): H 8.620 8.620 7.750 0.871 RESID 5 (T): N 116.720 116.720 118.949 -2.229 RESID 5 (T): HA 4.550 4.550 4.478 0.072 RESID 5 (T): C 172.390 172.390 172.707 -0.317 RESID 5 (T): CA 59.780 59.780 60.234 -0.454 RESID 5 (T): CB 69.710 69.710 69.454 0.256 RESID 5 (T): H 8.310 8.310 7.852 0.458 RESID 6 (P): HA 4.370 4.370 4.344 0.026 RESID 6 (P): C 176.950 176.950 175.509 1.441 RESID 6 (P): CA 63.040 63.040 63.853 -0.813 RESID 6 (P): CB 32.120 32.120 31.926 0.194 RESID 7 (L): N 123.250 123.250 125.039 -1.789 RESID 7 (L): HA 4.260 4.260 4.522 -0.262 RESID 7 (L): C 177.570 177.570 175.639 1.931 RESID 7 (L): CA 55.510 55.510 54.715 0.795 RESID 7 (L): CB 42.320 42.320 44.133 -1.812 RESID 7 (L): H 8.410 8.410 7.811 0.599 N HA C CA CB H RESID 4 (T): 2.019 0.167 -0.906 -2.339 8.973 0.871 RESID 5 (T): -2.229 0.072 -0.317 -0.454 0.256 0.458 RESID 6 (P): ----- 0.026 1.441 -0.813 0.194 ----- RESID 7 (L): -1.789 -0.262 1.931 0.795 -1.812 0.599 DATA CS_STAT_INFO N RMS: 1.750 ppm Count: 4 Average Difference: 0.512 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.146 ppm Count: 5 Average Difference: 0.011 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 1.211 ppm Count: 5 Average Difference: -0.585 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 1.201 ppm Count: 5 Average Difference: 0.661 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 4.105 ppm Count: 5 Average Difference: -1.641 +/- 4.207 ppm DATA CS_STAT_INFO HN RMS: 0.586 ppm Count: 4 Average Difference: -0.536 +/- 0.274 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.275 0.615 RESID 3 (T): HA 4.510 4.510 4.493 0.017 RESID 3 (T): C 174.890 174.890 173.757 1.133 RESID 3 (T): CA 61.750 61.750 61.855 -0.105 RESID 3 (T): CB 70.050 70.050 69.572 0.478 RESID 3 (T): H 8.360 8.360 8.131 0.229 RESID 4 (T): N 115.500 115.500 115.652 -0.152 RESID 4 (T): HA 4.640 4.640 4.603 0.037 RESID 4 (T): C 173.670 173.670 174.321 -0.651 RESID 4 (T): CA 59.760 59.760 62.228 -2.468 RESID 4 (T): CB 78.310 78.310 70.254 8.056 RESID 4 (T): H 8.620 8.620 7.879 0.741 RESID 5 (T): N 116.720 116.720 117.180 -0.460 RESID 5 (T): HA 4.550 4.550 4.597 -0.047 RESID 5 (T): C 172.390 172.390 172.805 -0.415 RESID 5 (T): CA 59.780 59.780 61.122 -1.342 RESID 5 (T): CB 69.710 69.710 68.874 0.836 RESID 5 (T): H 8.310 8.310 8.261 0.049 RESID 6 (P): HA 4.370 4.370 4.550 -0.180 RESID 6 (P): C 176.950 176.950 175.698 1.252 RESID 6 (P): CA 63.040 63.040 62.955 0.086 RESID 6 (P): CB 32.120 32.120 32.666 -0.546 RESID 7 (L): N 123.250 123.250 120.883 2.367 RESID 7 (L): HA 4.260 4.260 4.615 -0.355 RESID 7 (L): C 177.570 177.570 175.506 2.064 RESID 7 (L): CA 55.510 55.510 54.262 1.248 RESID 7 (L): CB 42.320 42.320 44.768 -2.448 RESID 7 (L): H 8.410 8.410 8.596 -0.186 N HA C CA CB H RESID 4 (T): -0.152 0.037 -0.651 -2.468 8.056 0.741 RESID 5 (T): -0.460 -0.047 -0.415 -1.342 0.836 0.049 RESID 6 (P): ----- -0.180 1.252 0.086 -0.546 ----- RESID 7 (L): 2.367 -0.355 2.064 1.248 -2.448 -0.186 DATA CS_STAT_INFO N RMS: 1.247 ppm Count: 4 Average Difference: -0.592 +/- 1.266 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 5 Average Difference: 0.106 +/- 0.163 ppm DATA CS_STAT_INFO C RMS: 1.242 ppm Count: 5 Average Difference: -0.677 +/- 1.164 ppm DATA CS_STAT_INFO CA RMS: 1.376 ppm Count: 5 Average Difference: 0.516 +/- 1.426 ppm DATA CS_STAT_INFO CB RMS: 3.798 ppm Count: 5 Average Difference: -1.275 +/- 4.000 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 4 Average Difference: -0.208 +/- 0.394 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 115.064 -0.174 RESID 3 (T): HA 4.510 4.510 4.436 0.074 RESID 3 (T): C 174.890 174.890 174.248 0.642 RESID 3 (T): CA 61.750 61.750 61.865 -0.115 RESID 3 (T): CB 70.050 70.050 70.001 0.049 RESID 3 (T): H 8.360 8.360 8.129 0.231 RESID 4 (T): N 115.500 115.500 115.646 -0.146 RESID 4 (T): HA 4.640 4.640 4.708 -0.068 RESID 4 (T): C 173.670 173.670 173.849 -0.179 RESID 4 (T): CA 59.760 59.760 61.771 -2.011 RESID 4 (T): CB 78.310 78.310 71.505 6.805 RESID 4 (T): H 8.620 8.620 8.072 0.548 RESID 5 (T): N 116.720 116.720 113.316 3.404 RESID 5 (T): HA 4.550 4.550 4.546 0.004 RESID 5 (T): C 172.390 172.390 172.130 0.260 RESID 5 (T): CA 59.780 59.780 59.109 0.671 RESID 5 (T): CB 69.710 69.710 69.871 -0.161 RESID 5 (T): H 8.310 8.310 7.979 0.331 RESID 6 (P): HA 4.370 4.370 4.341 0.029 RESID 6 (P): C 176.950 176.950 176.663 0.287 RESID 6 (P): CA 63.040 63.040 63.484 -0.445 RESID 6 (P): CB 32.120 32.120 30.854 1.266 RESID 7 (L): N 123.250 123.250 117.682 5.568 RESID 7 (L): HA 4.260 4.260 4.393 -0.133 RESID 7 (L): C 177.570 177.570 176.930 0.640 RESID 7 (L): CA 55.510 55.510 54.378 1.132 RESID 7 (L): CB 42.320 42.320 41.205 1.115 RESID 7 (L): H 8.410 8.410 8.330 0.080 N HA C CA CB H RESID 4 (T): -0.146 -0.068 -0.179 -2.011 6.805 0.548 RESID 5 (T): 3.404 0.004 0.260 0.671 -0.161 0.331 RESID 6 (P): ----- 0.029 0.287 -0.445 1.266 ----- RESID 7 (L): 5.568 -0.133 0.640 1.132 1.115 0.080 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 4 Average Difference: -2.163 +/- 2.824 ppm DATA CS_STAT_INFO HA RMS: 0.076 ppm Count: 5 Average Difference: 0.019 +/- 0.082 ppm DATA CS_STAT_INFO C RMS: 0.448 ppm Count: 5 Average Difference: -0.330 +/- 0.339 ppm DATA CS_STAT_INFO CA RMS: 1.094 ppm Count: 5 Average Difference: 0.153 +/- 1.211 ppm DATA CS_STAT_INFO CB RMS: 3.136 ppm Count: 5 Average Difference: -1.815 +/- 2.860 ppm DATA CS_STAT_INFO HN RMS: 0.343 ppm Count: 4 Average Difference: -0.297 +/- 0.197 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.779 0.111 RESID 3 (T): HA 4.510 4.510 4.419 0.091 RESID 3 (T): C 174.890 174.890 173.949 0.941 RESID 3 (T): CA 61.750 61.750 61.850 -0.100 RESID 3 (T): CB 70.050 70.050 69.405 0.645 RESID 3 (T): H 8.360 8.360 7.969 0.391 RESID 4 (T): N 115.500 115.500 116.059 -0.559 RESID 4 (T): HA 4.640 4.640 4.600 0.040 RESID 4 (T): C 173.670 173.670 174.951 -1.281 RESID 4 (T): CA 59.760 59.760 61.806 -2.046 RESID 4 (T): CB 78.310 78.310 69.650 8.661 RESID 4 (T): H 8.620 8.620 7.756 0.864 RESID 5 (T): N 116.720 116.720 116.066 0.654 RESID 5 (T): HA 4.550 4.550 4.607 -0.057 RESID 5 (T): C 172.390 172.390 173.525 -1.135 RESID 5 (T): CA 59.780 59.780 59.574 0.206 RESID 5 (T): CB 69.710 69.710 69.691 0.019 RESID 5 (T): H 8.310 8.310 8.060 0.250 RESID 6 (P): HA 4.370 4.370 4.371 -0.001 RESID 6 (P): C 176.950 176.950 175.304 1.646 RESID 6 (P): CA 63.040 63.040 63.898 -0.858 RESID 6 (P): CB 32.120 32.120 31.858 0.262 RESID 7 (L): N 123.250 123.250 123.905 -0.655 RESID 7 (L): HA 4.260 4.260 4.483 -0.223 RESID 7 (L): C 177.570 177.570 175.350 2.220 RESID 7 (L): CA 55.510 55.510 54.787 0.723 RESID 7 (L): CB 42.320 42.320 42.969 -0.649 RESID 7 (L): H 8.410 8.410 7.699 0.711 N HA C CA CB H RESID 4 (T): -0.559 0.040 -1.281 -2.046 8.661 0.864 RESID 5 (T): 0.654 -0.057 -1.135 0.206 0.019 0.250 RESID 6 (P): ----- -0.001 1.646 -0.858 0.262 ----- RESID 7 (L): -0.655 -0.223 2.220 0.723 -0.649 0.711 DATA CS_STAT_INFO N RMS: 0.543 ppm Count: 4 Average Difference: 0.112 +/- 0.614 ppm DATA CS_STAT_INFO HA RMS: 0.112 ppm Count: 5 Average Difference: 0.030 +/- 0.121 ppm DATA CS_STAT_INFO C RMS: 1.513 ppm Count: 5 Average Difference: -0.478 +/- 1.605 ppm DATA CS_STAT_INFO CA RMS: 1.049 ppm Count: 5 Average Difference: 0.415 +/- 1.077 ppm DATA CS_STAT_INFO CB RMS: 3.896 ppm Count: 5 Average Difference: -1.787 +/- 3.871 ppm DATA CS_STAT_INFO HN RMS: 0.606 ppm Count: 4 Average Difference: -0.554 +/- 0.283 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.017 0.873 RESID 3 (T): HA 4.510 4.510 4.478 0.032 RESID 3 (T): C 174.890 174.890 174.670 0.220 RESID 3 (T): CA 61.750 61.750 62.154 -0.404 RESID 3 (T): CB 70.050 70.050 69.397 0.653 RESID 3 (T): H 8.360 8.360 8.290 0.070 RESID 4 (T): N 115.500 115.500 115.308 0.192 RESID 4 (T): HA 4.640 4.640 4.935 -0.295 RESID 4 (T): C 173.670 173.670 174.009 -0.339 RESID 4 (T): CA 59.760 59.760 61.671 -1.911 RESID 4 (T): CB 78.310 78.310 70.611 7.699 RESID 4 (T): H 8.620 8.620 8.004 0.616 RESID 5 (T): N 116.720 116.720 113.118 3.602 RESID 5 (T): HA 4.550 4.550 4.500 0.050 RESID 5 (T): C 172.390 172.390 171.909 0.481 RESID 5 (T): CA 59.780 59.780 59.781 -0.001 RESID 5 (T): CB 69.710 69.710 70.117 -0.407 RESID 5 (T): H 8.310 8.310 8.038 0.272 RESID 6 (P): HA 4.370 4.370 4.523 -0.153 RESID 6 (P): C 176.950 176.950 175.832 1.118 RESID 6 (P): CA 63.040 63.040 63.719 -0.679 RESID 6 (P): CB 32.120 32.120 31.838 0.282 RESID 7 (L): N 123.250 123.250 122.984 0.266 RESID 7 (L): HA 4.260 4.260 4.608 -0.348 RESID 7 (L): C 177.570 177.570 176.555 1.015 RESID 7 (L): CA 55.510 55.510 53.845 1.665 RESID 7 (L): CB 42.320 42.320 44.565 -2.245 RESID 7 (L): H 8.410 8.410 7.852 0.558 N HA C CA CB H RESID 4 (T): 0.192 -0.295 -0.339 -1.911 7.699 0.616 RESID 5 (T): 3.602 0.050 0.481 -0.001 -0.407 0.272 RESID 6 (P): ----- -0.153 1.118 -0.679 0.282 ----- RESID 7 (L): 0.266 -0.348 1.015 1.665 -2.245 0.558 DATA CS_STAT_INFO N RMS: 1.860 ppm Count: 4 Average Difference: -1.233 +/- 1.608 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 5 Average Difference: 0.143 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.731 ppm Count: 5 Average Difference: -0.499 +/- 0.598 ppm DATA CS_STAT_INFO CA RMS: 1.187 ppm Count: 5 Average Difference: 0.266 +/- 1.293 ppm DATA CS_STAT_INFO CB RMS: 3.605 ppm Count: 5 Average Difference: -1.196 +/- 3.802 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 4 Average Difference: -0.379 +/- 0.255 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 113.274 1.616 RESID 3 (T): HA 4.510 4.510 4.482 0.028 RESID 3 (T): C 174.890 174.890 174.874 0.016 RESID 3 (T): CA 61.750 61.750 61.902 -0.152 RESID 3 (T): CB 70.050 70.050 69.411 0.639 RESID 3 (T): H 8.360 8.360 8.165 0.195 RESID 4 (T): N 115.500 115.500 114.761 0.739 RESID 4 (T): HA 4.640 4.640 4.775 -0.135 RESID 4 (T): C 173.670 173.670 173.767 -0.097 RESID 4 (T): CA 59.760 59.760 61.606 -1.846 RESID 4 (T): CB 78.310 78.310 70.875 7.435 RESID 4 (T): H 8.620 8.620 8.220 0.400 RESID 5 (T): N 116.720 116.720 112.835 3.885 RESID 5 (T): HA 4.550 4.550 4.552 -0.002 RESID 5 (T): C 172.390 172.390 172.093 0.297 RESID 5 (T): CA 59.780 59.780 59.251 0.529 RESID 5 (T): CB 69.710 69.710 69.832 -0.122 RESID 5 (T): H 8.310 8.310 7.959 0.351 RESID 6 (P): HA 4.370 4.370 4.296 0.074 RESID 6 (P): C 176.950 176.950 175.887 1.063 RESID 6 (P): CA 63.040 63.040 63.052 -0.012 RESID 6 (P): CB 32.120 32.120 31.082 1.038 RESID 7 (L): N 123.250 123.250 126.532 -3.282 RESID 7 (L): HA 4.260 4.260 4.413 -0.153 RESID 7 (L): C 177.570 177.570 175.926 1.644 RESID 7 (L): CA 55.510 55.510 54.921 0.589 RESID 7 (L): CB 42.320 42.320 41.904 0.416 RESID 7 (L): H 8.410 8.410 8.116 0.294 N HA C CA CB H RESID 4 (T): 0.739 -0.135 -0.097 -1.846 7.435 0.400 RESID 5 (T): 3.885 -0.002 0.297 0.529 -0.122 0.351 RESID 6 (P): ----- 0.074 1.063 -0.012 1.038 ----- RESID 7 (L): -3.282 -0.153 1.644 0.589 0.416 0.294 DATA CS_STAT_INFO N RMS: 2.694 ppm Count: 4 Average Difference: -0.740 +/- 2.991 ppm DATA CS_STAT_INFO HA RMS: 0.098 ppm Count: 5 Average Difference: 0.037 +/- 0.101 ppm DATA CS_STAT_INFO C RMS: 0.887 ppm Count: 5 Average Difference: -0.585 +/- 0.745 ppm DATA CS_STAT_INFO CA RMS: 0.901 ppm Count: 5 Average Difference: 0.178 +/- 0.987 ppm DATA CS_STAT_INFO CB RMS: 3.375 ppm Count: 5 Average Difference: -1.881 +/- 3.133 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 4 Average Difference: -0.310 +/- 0.088 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.518 0.372 RESID 3 (T): HA 4.510 4.510 4.468 0.042 RESID 3 (T): C 174.890 174.890 174.430 0.460 RESID 3 (T): CA 61.750 61.750 62.145 -0.396 RESID 3 (T): CB 70.050 70.050 69.502 0.548 RESID 3 (T): H 8.360 8.360 8.174 0.186 RESID 4 (T): N 115.500 115.500 113.731 1.769 RESID 4 (T): HA 4.640 4.640 4.959 -0.319 RESID 4 (T): C 173.670 173.670 173.582 0.088 RESID 4 (T): CA 59.760 59.760 61.081 -1.321 RESID 4 (T): CB 78.310 78.310 70.359 7.951 RESID 4 (T): H 8.620 8.620 7.928 0.692 RESID 5 (T): N 116.720 116.720 114.181 2.539 RESID 5 (T): HA 4.550 4.550 4.486 0.064 RESID 5 (T): C 172.390 172.390 171.886 0.504 RESID 5 (T): CA 59.780 59.780 59.604 0.176 RESID 5 (T): CB 69.710 69.710 70.013 -0.303 RESID 5 (T): H 8.310 8.310 8.026 0.284 RESID 6 (P): HA 4.370 4.370 4.380 -0.010 RESID 6 (P): C 176.950 176.950 176.577 0.373 RESID 6 (P): CA 63.040 63.040 62.948 0.092 RESID 6 (P): CB 32.120 32.120 31.779 0.341 RESID 7 (L): N 123.250 123.250 125.622 -2.372 RESID 7 (L): HA 4.260 4.260 4.306 -0.045 RESID 7 (L): C 177.570 177.570 176.670 0.900 RESID 7 (L): CA 55.510 55.510 54.640 0.870 RESID 7 (L): CB 42.320 42.320 40.245 2.075 RESID 7 (L): H 8.410 8.410 8.307 0.103 N HA C CA CB H RESID 4 (T): 1.769 -0.319 0.088 -1.321 7.951 0.692 RESID 5 (T): 2.539 0.064 0.504 0.176 -0.303 0.284 RESID 6 (P): ----- -0.010 0.373 0.092 0.341 ----- RESID 7 (L): -2.372 -0.045 0.900 0.870 2.075 0.103 DATA CS_STAT_INFO N RMS: 1.958 ppm Count: 4 Average Difference: -0.577 +/- 2.161 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 5 Average Difference: 0.054 +/- 0.154 ppm DATA CS_STAT_INFO C RMS: 0.533 ppm Count: 5 Average Difference: -0.465 +/- 0.292 ppm DATA CS_STAT_INFO CA RMS: 0.734 ppm Count: 5 Average Difference: 0.116 +/- 0.811 ppm DATA CS_STAT_INFO CB RMS: 3.689 ppm Count: 5 Average Difference: -2.122 +/- 3.373 ppm DATA CS_STAT_INFO HN RMS: 0.389 ppm Count: 4 Average Difference: -0.316 +/- 0.261 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.207 0.683 RESID 3 (T): HA 4.510 4.510 4.484 0.026 RESID 3 (T): C 174.890 174.890 173.587 1.303 RESID 3 (T): CA 61.750 61.750 62.042 -0.292 RESID 3 (T): CB 70.050 70.050 69.356 0.694 RESID 3 (T): H 8.360 8.360 8.069 0.291 RESID 4 (T): N 115.500 115.500 115.464 0.036 RESID 4 (T): HA 4.640 4.640 4.528 0.112 RESID 4 (T): C 173.670 173.670 174.392 -0.722 RESID 4 (T): CA 59.760 59.760 61.788 -2.028 RESID 4 (T): CB 78.310 78.310 70.012 8.298 RESID 4 (T): H 8.620 8.620 7.806 0.814 RESID 5 (T): N 116.720 116.720 119.728 -3.008 RESID 5 (T): HA 4.550 4.550 4.518 0.032 RESID 5 (T): C 172.390 172.390 172.951 -0.561 RESID 5 (T): CA 59.780 59.780 60.131 -0.351 RESID 5 (T): CB 69.710 69.710 69.273 0.437 RESID 5 (T): H 8.310 8.310 8.194 0.116 RESID 6 (P): HA 4.370 4.370 4.303 0.067 RESID 6 (P): C 176.950 176.950 175.716 1.234 RESID 6 (P): CA 63.040 63.040 63.539 -0.499 RESID 6 (P): CB 32.120 32.120 31.712 0.408 RESID 7 (L): N 123.250 123.250 124.641 -1.391 RESID 7 (L): HA 4.260 4.260 4.513 -0.253 RESID 7 (L): C 177.570 177.570 175.812 1.758 RESID 7 (L): CA 55.510 55.510 54.998 0.512 RESID 7 (L): CB 42.320 42.320 43.767 -1.447 RESID 7 (L): H 8.410 8.410 7.952 0.458 N HA C CA CB H RESID 4 (T): 0.036 0.112 -0.722 -2.028 8.298 0.814 RESID 5 (T): -3.008 0.032 -0.561 -0.351 0.437 0.116 RESID 6 (P): ----- 0.067 1.234 -0.499 0.408 ----- RESID 7 (L): -1.391 -0.253 1.758 0.512 -1.447 0.458 DATA CS_STAT_INFO N RMS: 1.692 ppm Count: 4 Average Difference: 0.920 +/- 1.640 ppm DATA CS_STAT_INFO HA RMS: 0.129 ppm Count: 5 Average Difference: 0.003 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 1.196 ppm Count: 5 Average Difference: -0.602 +/- 1.155 ppm DATA CS_STAT_INFO CA RMS: 0.983 ppm Count: 5 Average Difference: 0.532 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 3.789 ppm Count: 5 Average Difference: -1.678 +/- 3.798 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 4 Average Difference: -0.420 +/- 0.298 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.454 0.436 RESID 3 (T): HA 4.510 4.510 4.511 -0.001 RESID 3 (T): C 174.890 174.890 173.339 1.551 RESID 3 (T): CA 61.750 61.750 62.005 -0.255 RESID 3 (T): CB 70.050 70.050 69.233 0.817 RESID 3 (T): H 8.360 8.360 8.056 0.304 RESID 4 (T): N 115.500 115.500 115.503 -0.003 RESID 4 (T): HA 4.640 4.640 4.543 0.097 RESID 4 (T): C 173.670 173.670 174.603 -0.933 RESID 4 (T): CA 59.760 59.760 61.408 -1.648 RESID 4 (T): CB 78.310 78.310 69.728 8.582 RESID 4 (T): H 8.620 8.620 7.668 0.952 RESID 5 (T): N 116.720 116.720 116.292 0.428 RESID 5 (T): HA 4.550 4.550 4.531 0.019 RESID 5 (T): C 172.390 172.390 173.598 -1.208 RESID 5 (T): CA 59.780 59.780 59.113 0.667 RESID 5 (T): CB 69.710 69.710 70.025 -0.314 RESID 5 (T): H 8.310 8.310 8.213 0.097 RESID 6 (P): HA 4.370 4.370 4.347 0.023 RESID 6 (P): C 176.950 176.950 176.398 0.552 RESID 6 (P): CA 63.040 63.040 63.503 -0.463 RESID 6 (P): CB 32.120 32.120 31.199 0.921 RESID 7 (L): N 123.250 123.250 124.051 -0.801 RESID 7 (L): HA 4.260 4.260 4.410 -0.150 RESID 7 (L): C 177.570 177.570 177.993 -0.423 RESID 7 (L): CA 55.510 55.510 54.555 0.955 RESID 7 (L): CB 42.320 42.320 42.547 -0.227 RESID 7 (L): H 8.410 8.410 8.043 0.367 N HA C CA CB H RESID 4 (T): -0.003 0.097 -0.933 -1.648 8.582 0.952 RESID 5 (T): 0.428 0.019 -1.208 0.667 -0.314 0.097 RESID 6 (P): ----- 0.023 0.552 -0.463 0.921 ----- RESID 7 (L): -0.801 -0.150 -0.423 0.955 -0.227 0.367 DATA CS_STAT_INFO N RMS: 0.504 ppm Count: 4 Average Difference: -0.015 +/- 0.581 ppm DATA CS_STAT_INFO HA RMS: 0.081 ppm Count: 5 Average Difference: 0.002 +/- 0.090 ppm DATA CS_STAT_INFO C RMS: 1.022 ppm Count: 5 Average Difference: 0.092 +/- 1.138 ppm DATA CS_STAT_INFO CA RMS: 0.933 ppm Count: 5 Average Difference: 0.149 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 3.881 ppm Count: 5 Average Difference: -1.956 +/- 3.748 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 4 Average Difference: -0.430 +/- 0.367 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.374 0.516 RESID 3 (T): HA 4.510 4.510 4.533 -0.023 RESID 3 (T): C 174.890 174.890 173.558 1.332 RESID 3 (T): CA 61.750 61.750 62.223 -0.473 RESID 3 (T): CB 70.050 70.050 69.302 0.748 RESID 3 (T): H 8.360 8.360 8.113 0.247 RESID 4 (T): N 115.500 115.500 115.847 -0.347 RESID 4 (T): HA 4.640 4.640 4.540 0.100 RESID 4 (T): C 173.670 173.670 174.593 -0.923 RESID 4 (T): CA 59.760 59.760 61.395 -1.635 RESID 4 (T): CB 78.310 78.310 69.680 8.630 RESID 4 (T): H 8.620 8.620 7.720 0.900 RESID 5 (T): N 116.720 116.720 116.009 0.711 RESID 5 (T): HA 4.550 4.550 4.533 0.017 RESID 5 (T): C 172.390 172.390 173.503 -1.113 RESID 5 (T): CA 59.780 59.780 59.599 0.181 RESID 5 (T): CB 69.710 69.710 69.854 -0.144 RESID 5 (T): H 8.310 8.310 8.281 0.029 RESID 6 (P): HA 4.370 4.370 4.420 -0.050 RESID 6 (P): C 176.950 176.950 176.508 0.442 RESID 6 (P): CA 63.040 63.040 63.271 -0.231 RESID 6 (P): CB 32.120 32.120 31.615 0.505 RESID 7 (L): N 123.250 123.250 122.904 0.346 RESID 7 (L): HA 4.260 4.260 4.235 0.025 RESID 7 (L): C 177.570 177.570 176.330 1.240 RESID 7 (L): CA 55.510 55.510 55.174 0.336 RESID 7 (L): CB 42.320 42.320 41.997 0.323 RESID 7 (L): H 8.410 8.410 8.450 -0.040 N HA C CA CB H RESID 4 (T): -0.347 0.100 -0.923 -1.635 8.630 0.900 RESID 5 (T): 0.711 0.017 -1.113 0.181 -0.144 0.029 RESID 6 (P): ----- -0.050 0.442 -0.231 0.505 ----- RESID 7 (L): 0.346 0.025 1.240 0.336 0.323 -0.040 DATA CS_STAT_INFO N RMS: 0.503 ppm Count: 4 Average Difference: -0.306 +/- 0.460 ppm DATA CS_STAT_INFO HA RMS: 0.053 ppm Count: 5 Average Difference: -0.014 +/- 0.057 ppm DATA CS_STAT_INFO C RMS: 1.058 ppm Count: 5 Average Difference: -0.196 +/- 1.163 ppm DATA CS_STAT_INFO CA RMS: 0.787 ppm Count: 5 Average Difference: 0.364 +/- 0.779 ppm DATA CS_STAT_INFO CB RMS: 3.884 ppm Count: 5 Average Difference: -2.012 +/- 3.714 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 4 Average Difference: -0.284 +/- 0.429 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 111.191 3.699 RESID 3 (T): HA 4.510 4.510 4.678 -0.168 RESID 3 (T): C 174.890 174.890 174.017 0.873 RESID 3 (T): CA 61.750 61.750 61.879 -0.129 RESID 3 (T): CB 70.050 70.050 68.781 1.269 RESID 3 (T): H 8.360 8.360 8.295 0.065 RESID 4 (T): N 115.500 115.500 114.482 1.018 RESID 4 (T): HA 4.640 4.640 4.883 -0.243 RESID 4 (T): C 173.670 173.670 173.809 -0.139 RESID 4 (T): CA 59.760 59.760 61.357 -1.597 RESID 4 (T): CB 78.310 78.310 70.429 7.881 RESID 4 (T): H 8.620 8.620 8.229 0.391 RESID 5 (T): N 116.720 116.720 112.237 4.483 RESID 5 (T): HA 4.550 4.550 4.713 -0.163 RESID 5 (T): C 172.390 172.390 172.143 0.247 RESID 5 (T): CA 59.780 59.780 59.422 0.358 RESID 5 (T): CB 69.710 69.710 69.677 0.033 RESID 5 (T): H 8.310 8.310 8.282 0.028 RESID 6 (P): HA 4.370 4.370 4.519 -0.149 RESID 6 (P): C 176.950 176.950 175.336 1.614 RESID 6 (P): CA 63.040 63.040 63.513 -0.473 RESID 6 (P): CB 32.120 32.120 32.162 -0.042 RESID 7 (L): N 123.250 123.250 122.697 0.553 RESID 7 (L): HA 4.260 4.260 4.632 -0.372 RESID 7 (L): C 177.570 177.570 176.261 1.309 RESID 7 (L): CA 55.510 55.510 53.758 1.752 RESID 7 (L): CB 42.320 42.320 44.514 -2.194 RESID 7 (L): H 8.410 8.410 8.165 0.245 N HA C CA CB H RESID 4 (T): 1.018 -0.243 -0.139 -1.597 7.881 0.391 RESID 5 (T): 4.483 -0.163 0.247 0.358 0.033 0.028 RESID 6 (P): ----- -0.149 1.614 -0.473 -0.042 ----- RESID 7 (L): 0.553 -0.372 1.309 1.752 -2.194 0.245 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 4 Average Difference: -2.438 +/- 1.944 ppm DATA CS_STAT_INFO HA RMS: 0.234 ppm Count: 5 Average Difference: 0.219 +/- 0.093 ppm DATA CS_STAT_INFO C RMS: 1.016 ppm Count: 5 Average Difference: -0.781 +/- 0.727 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 5 Average Difference: 0.018 +/- 1.224 ppm DATA CS_STAT_INFO CB RMS: 3.702 ppm Count: 5 Average Difference: -1.389 +/- 3.837 ppm DATA CS_STAT_INFO HN RMS: 0.234 ppm Count: 4 Average Difference: -0.182 +/- 0.168 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 116.538 -1.648 RESID 3 (T): HA 4.510 4.510 4.442 0.068 RESID 3 (T): C 174.890 174.890 173.875 1.015 RESID 3 (T): CA 61.750 61.750 61.988 -0.238 RESID 3 (T): CB 70.050 70.050 69.582 0.468 RESID 3 (T): H 8.360 8.360 8.017 0.343 RESID 4 (T): N 115.500 115.500 116.766 -1.266 RESID 4 (T): HA 4.640 4.640 4.549 0.091 RESID 4 (T): C 173.670 173.670 174.862 -1.192 RESID 4 (T): CA 59.760 59.760 61.620 -1.860 RESID 4 (T): CB 78.310 78.310 69.571 8.739 RESID 4 (T): H 8.620 8.620 7.774 0.846 RESID 5 (T): N 116.720 116.720 116.373 0.347 RESID 5 (T): HA 4.550 4.550 4.539 0.011 RESID 5 (T): C 172.390 172.390 173.458 -1.068 RESID 5 (T): CA 59.780 59.780 59.595 0.185 RESID 5 (T): CB 69.710 69.710 69.800 -0.090 RESID 5 (T): H 8.310 8.310 8.210 0.100 RESID 6 (P): HA 4.370 4.370 4.331 0.039 RESID 6 (P): C 176.950 176.950 176.039 0.911 RESID 6 (P): CA 63.040 63.040 63.330 -0.290 RESID 6 (P): CB 32.120 32.120 31.244 0.875 RESID 7 (L): N 123.250 123.250 125.354 -2.104 RESID 7 (L): HA 4.260 4.260 4.362 -0.102 RESID 7 (L): C 177.570 177.570 177.569 0.001 RESID 7 (L): CA 55.510 55.510 54.744 0.766 RESID 7 (L): CB 42.320 42.320 42.094 0.225 RESID 7 (L): H 8.410 8.410 8.199 0.211 N HA C CA CB H RESID 4 (T): -1.266 0.091 -1.192 -1.860 8.739 0.846 RESID 5 (T): 0.347 0.011 -1.068 0.185 -0.090 0.100 RESID 6 (P): ----- 0.039 0.911 -0.290 0.875 ----- RESID 7 (L): -2.104 -0.102 0.001 0.766 0.225 0.211 DATA CS_STAT_INFO N RMS: 1.489 ppm Count: 4 Average Difference: 1.168 +/- 1.066 ppm DATA CS_STAT_INFO HA RMS: 0.071 ppm Count: 5 Average Difference: -0.021 +/- 0.075 ppm DATA CS_STAT_INFO C RMS: 0.940 ppm Count: 5 Average Difference: 0.067 +/- 1.049 ppm DATA CS_STAT_INFO CA RMS: 0.919 ppm Count: 5 Average Difference: 0.287 +/- 0.976 ppm DATA CS_STAT_INFO CB RMS: 3.935 ppm Count: 5 Average Difference: -2.044 +/- 3.759 ppm DATA CS_STAT_INFO HN RMS: 0.471 ppm Count: 4 Average Difference: -0.375 +/- 0.329 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 116.347 -1.457 RESID 3 (T): HA 4.510 4.510 4.481 0.029 RESID 3 (T): C 174.890 174.890 173.922 0.968 RESID 3 (T): CA 61.750 61.750 62.128 -0.378 RESID 3 (T): CB 70.050 70.050 69.507 0.543 RESID 3 (T): H 8.360 8.360 8.066 0.294 RESID 4 (T): N 115.500 115.500 115.566 -0.066 RESID 4 (T): HA 4.640 4.640 4.607 0.033 RESID 4 (T): C 173.670 173.670 174.542 -0.872 RESID 4 (T): CA 59.760 59.760 61.412 -1.652 RESID 4 (T): CB 78.310 78.310 69.677 8.633 RESID 4 (T): H 8.620 8.620 7.706 0.914 RESID 5 (T): N 116.720 116.720 116.101 0.619 RESID 5 (T): HA 4.550 4.550 4.586 -0.036 RESID 5 (T): C 172.390 172.390 173.580 -1.190 RESID 5 (T): CA 59.780 59.780 58.881 0.899 RESID 5 (T): CB 69.710 69.710 69.938 -0.228 RESID 5 (T): H 8.310 8.310 8.259 0.051 RESID 6 (P): HA 4.370 4.370 4.345 0.025 RESID 6 (P): C 176.950 176.950 175.974 0.976 RESID 6 (P): CA 63.040 63.040 63.383 -0.343 RESID 6 (P): CB 32.120 32.120 31.486 0.634 RESID 7 (L): N 123.250 123.250 124.854 -1.604 RESID 7 (L): HA 4.260 4.260 4.393 -0.133 RESID 7 (L): C 177.570 177.570 176.715 0.855 RESID 7 (L): CA 55.510 55.510 55.388 0.122 RESID 7 (L): CB 42.320 42.320 42.449 -0.129 RESID 7 (L): H 8.410 8.410 8.234 0.176 N HA C CA CB H RESID 4 (T): -0.066 0.033 -0.872 -1.652 8.633 0.914 RESID 5 (T): 0.619 -0.036 -1.190 0.899 -0.228 0.051 RESID 6 (P): ----- 0.025 0.976 -0.343 0.634 ----- RESID 7 (L): -1.604 -0.133 0.855 0.122 -0.129 0.176 DATA CS_STAT_INFO N RMS: 1.127 ppm Count: 4 Average Difference: 0.627 +/- 1.082 ppm DATA CS_STAT_INFO HA RMS: 0.066 ppm Count: 5 Average Difference: 0.016 +/- 0.071 ppm DATA CS_STAT_INFO C RMS: 0.980 ppm Count: 5 Average Difference: -0.147 +/- 1.083 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 5 Average Difference: 0.270 +/- 0.929 ppm DATA CS_STAT_INFO CB RMS: 3.881 ppm Count: 5 Average Difference: -1.891 +/- 3.789 ppm DATA CS_STAT_INFO HN RMS: 0.489 ppm Count: 4 Average Difference: -0.359 +/- 0.383 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 111.965 2.925 RESID 3 (T): HA 4.510 4.510 4.467 0.043 RESID 3 (T): C 174.890 174.890 174.507 0.383 RESID 3 (T): CA 61.750 61.750 62.073 -0.323 RESID 3 (T): CB 70.050 70.050 69.136 0.914 RESID 3 (T): H 8.360 8.360 8.322 0.038 RESID 4 (T): N 115.500 115.500 115.402 0.098 RESID 4 (T): HA 4.640 4.640 4.839 -0.199 RESID 4 (T): C 173.670 173.670 173.880 -0.210 RESID 4 (T): CA 59.760 59.760 61.748 -1.988 RESID 4 (T): CB 78.310 78.310 71.317 6.992 RESID 4 (T): H 8.620 8.620 8.193 0.427 RESID 5 (T): N 116.720 116.720 112.851 3.869 RESID 5 (T): HA 4.550 4.550 4.667 -0.117 RESID 5 (T): C 172.390 172.390 172.092 0.298 RESID 5 (T): CA 59.780 59.780 59.765 0.015 RESID 5 (T): CB 69.710 69.710 69.949 -0.239 RESID 5 (T): H 8.310 8.310 8.171 0.139 RESID 6 (P): HA 4.370 4.370 4.443 -0.073 RESID 6 (P): C 176.950 176.950 176.164 0.786 RESID 6 (P): CA 63.040 63.040 63.674 -0.634 RESID 6 (P): CB 32.120 32.120 31.944 0.176 RESID 7 (L): N 123.250 123.250 123.800 -0.550 RESID 7 (L): HA 4.260 4.260 4.379 -0.119 RESID 7 (L): C 177.570 177.570 177.811 -0.241 RESID 7 (L): CA 55.510 55.510 54.446 1.064 RESID 7 (L): CB 42.320 42.320 42.648 -0.328 RESID 7 (L): H 8.410 8.410 7.995 0.415 N HA C CA CB H RESID 4 (T): 0.098 -0.199 -0.210 -1.988 6.992 0.427 RESID 5 (T): 3.869 -0.117 0.298 0.015 -0.239 0.139 RESID 6 (P): ----- -0.073 0.786 -0.634 0.176 ----- RESID 7 (L): -0.550 -0.119 -0.241 1.064 -0.328 0.415 DATA CS_STAT_INFO N RMS: 2.441 ppm Count: 4 Average Difference: -1.586 +/- 2.143 ppm DATA CS_STAT_INFO HA RMS: 0.122 ppm Count: 5 Average Difference: 0.093 +/- 0.089 ppm DATA CS_STAT_INFO C RMS: 0.437 ppm Count: 5 Average Difference: -0.203 +/- 0.433 ppm DATA CS_STAT_INFO CA RMS: 1.057 ppm Count: 5 Average Difference: 0.373 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 3.160 ppm Count: 5 Average Difference: -1.503 +/- 3.108 ppm DATA CS_STAT_INFO HN RMS: 0.306 ppm Count: 4 Average Difference: -0.255 +/- 0.196 ppm ############################################################################ For conformer 21: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 116.189 -1.299 RESID 3 (T): HA 4.510 4.510 4.513 -0.003 RESID 3 (T): C 174.890 174.890 174.941 -0.051 RESID 3 (T): CA 61.750 61.750 62.824 -1.074 RESID 3 (T): CB 70.050 70.050 69.538 0.512 RESID 3 (T): H 8.360 8.360 8.189 0.171 RESID 4 (T): N 115.500 115.500 114.010 1.490 RESID 4 (T): HA 4.640 4.640 4.499 0.141 RESID 4 (T): C 173.670 173.670 174.091 -0.421 RESID 4 (T): CA 59.760 59.760 62.213 -2.453 RESID 4 (T): CB 78.310 78.310 69.131 9.179 RESID 4 (T): H 8.620 8.620 7.930 0.690 RESID 5 (T): N 116.720 116.720 117.117 -0.397 RESID 5 (T): HA 4.550 4.550 4.474 0.076 RESID 5 (T): C 172.390 172.390 171.949 0.441 RESID 5 (T): CA 59.780 59.780 60.105 -0.325 RESID 5 (T): CB 69.710 69.710 69.383 0.327 RESID 5 (T): H 8.310 8.310 7.453 0.857 RESID 6 (P): HA 4.370 4.370 4.355 0.015 RESID 6 (P): C 176.950 176.950 177.213 -0.263 RESID 6 (P): CA 63.040 63.040 63.209 -0.169 RESID 6 (P): CB 32.120 32.120 32.276 -0.156 RESID 7 (L): N 123.250 123.250 122.037 1.213 RESID 7 (L): HA 4.260 4.260 4.282 -0.022 RESID 7 (L): C 177.570 177.570 177.621 -0.051 RESID 7 (L): CA 55.510 55.510 54.953 0.557 RESID 7 (L): CB 42.320 42.320 41.385 0.935 RESID 7 (L): H 8.410 8.410 8.280 0.130 N HA C CA CB H RESID 4 (T): 1.490 0.141 -0.421 -2.453 9.179 0.690 RESID 5 (T): -0.397 0.076 0.441 -0.325 0.327 0.857 RESID 6 (P): ----- 0.015 -0.263 -0.169 -0.156 ----- RESID 7 (L): 1.213 -0.022 -0.051 0.557 0.935 0.130 DATA CS_STAT_INFO N RMS: 1.176 ppm Count: 4 Average Difference: -0.252 +/- 1.327 ppm DATA CS_STAT_INFO HA RMS: 0.073 ppm Count: 5 Average Difference: -0.041 +/- 0.067 ppm DATA CS_STAT_INFO C RMS: 0.299 ppm Count: 5 Average Difference: 0.069 +/- 0.325 ppm DATA CS_STAT_INFO CA RMS: 1.234 ppm Count: 5 Average Difference: 0.693 +/- 1.142 ppm DATA CS_STAT_INFO CB RMS: 4.136 ppm Count: 5 Average Difference: -2.159 +/- 3.943 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 4 Average Difference: -0.462 +/- 0.367 ppm ############################################################################ For conformer 22: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 114.555 0.335 RESID 3 (T): HA 4.510 4.510 4.479 0.031 RESID 3 (T): C 174.890 174.890 173.772 1.118 RESID 3 (T): CA 61.750 61.750 61.748 0.002 RESID 3 (T): CB 70.050 70.050 69.380 0.670 RESID 3 (T): H 8.360 8.360 7.699 0.661 RESID 4 (T): N 115.500 115.500 114.397 1.103 RESID 4 (T): HA 4.640 4.640 4.582 0.058 RESID 4 (T): C 173.670 173.670 174.480 -0.810 RESID 4 (T): CA 59.760 59.760 61.484 -1.724 RESID 4 (T): CB 78.310 78.310 70.163 8.146 RESID 4 (T): H 8.620 8.620 7.776 0.844 RESID 5 (T): N 116.720 116.720 117.055 -0.335 RESID 5 (T): HA 4.550 4.550 4.502 0.048 RESID 5 (T): C 172.390 172.390 172.343 0.047 RESID 5 (T): CA 59.780 59.780 60.558 -0.778 RESID 5 (T): CB 69.710 69.710 69.338 0.372 RESID 5 (T): H 8.310 8.310 8.362 -0.052 RESID 6 (P): HA 4.370 4.370 4.323 0.047 RESID 6 (P): C 176.950 176.950 176.309 0.641 RESID 6 (P): CA 63.040 63.040 63.058 -0.018 RESID 6 (P): CB 32.120 32.120 31.858 0.262 RESID 7 (L): N 123.250 123.250 124.689 -1.439 RESID 7 (L): HA 4.260 4.260 4.455 -0.196 RESID 7 (L): C 177.570 177.570 176.044 1.526 RESID 7 (L): CA 55.510 55.510 54.852 0.658 RESID 7 (L): CB 42.320 42.320 41.901 0.419 RESID 7 (L): H 8.410 8.410 8.134 0.276 N HA C CA CB H RESID 4 (T): 1.103 0.058 -0.810 -1.724 8.146 0.844 RESID 5 (T): -0.335 0.048 0.047 -0.778 0.372 -0.052 RESID 6 (P): ----- 0.047 0.641 -0.018 0.262 ----- RESID 7 (L): -1.439 -0.196 1.526 0.658 0.419 0.276 DATA CS_STAT_INFO N RMS: 0.937 ppm Count: 4 Average Difference: 0.084 +/- 1.078 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 5 Average Difference: 0.002 +/- 0.108 ppm DATA CS_STAT_INFO C RMS: 0.964 ppm Count: 5 Average Difference: -0.504 +/- 0.919 ppm DATA CS_STAT_INFO CA RMS: 0.896 ppm Count: 5 Average Difference: 0.372 +/- 0.911 ppm DATA CS_STAT_INFO CB RMS: 3.666 ppm Count: 5 Average Difference: -1.974 +/- 3.454 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 4 Average Difference: -0.433 +/- 0.400 ppm ############################################################################ For conformer 23: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 113.950 0.940 RESID 3 (T): HA 4.510 4.510 4.446 0.064 RESID 3 (T): C 174.890 174.890 173.819 1.071 RESID 3 (T): CA 61.750 61.750 61.740 0.010 RESID 3 (T): CB 70.050 70.050 69.394 0.656 RESID 3 (T): H 8.360 8.360 7.919 0.441 RESID 4 (T): N 115.500 115.500 115.165 0.335 RESID 4 (T): HA 4.640 4.640 4.553 0.087 RESID 4 (T): C 173.670 173.670 174.490 -0.820 RESID 4 (T): CA 59.760 59.760 61.586 -1.826 RESID 4 (T): CB 78.310 78.310 70.054 8.256 RESID 4 (T): H 8.620 8.620 7.729 0.891 RESID 5 (T): N 116.720 116.720 118.803 -2.083 RESID 5 (T): HA 4.550 4.550 4.582 -0.032 RESID 5 (T): C 172.390 172.390 173.118 -0.728 RESID 5 (T): CA 59.780 59.780 60.540 -0.760 RESID 5 (T): CB 69.710 69.710 68.935 0.775 RESID 5 (T): H 8.310 8.310 8.338 -0.028 RESID 6 (P): HA 4.370 4.370 4.382 -0.012 RESID 6 (P): C 176.950 176.950 175.568 1.382 RESID 6 (P): CA 63.040 63.040 63.259 -0.219 RESID 6 (P): CB 32.120 32.120 32.095 0.025 RESID 7 (L): N 123.250 123.250 123.788 -0.538 RESID 7 (L): HA 4.260 4.260 4.586 -0.326 RESID 7 (L): C 177.570 177.570 175.947 1.623 RESID 7 (L): CA 55.510 55.510 54.930 0.580 RESID 7 (L): CB 42.320 42.320 43.817 -1.497 RESID 7 (L): H 8.410 8.410 8.486 -0.076 N HA C CA CB H RESID 4 (T): 0.335 0.087 -0.820 -1.826 8.256 0.891 RESID 5 (T): -2.083 -0.032 -0.728 -0.760 0.775 -0.028 RESID 6 (P): ----- -0.012 1.382 -0.219 0.025 ----- RESID 7 (L): -0.538 -0.326 1.623 0.580 -1.497 -0.076 DATA CS_STAT_INFO N RMS: 1.186 ppm Count: 4 Average Difference: 0.337 +/- 1.313 ppm DATA CS_STAT_INFO HA RMS: 0.154 ppm Count: 5 Average Difference: 0.044 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 1.174 ppm Count: 5 Average Difference: -0.506 +/- 1.185 ppm DATA CS_STAT_INFO CA RMS: 0.927 ppm Count: 5 Average Difference: 0.443 +/- 0.910 ppm DATA CS_STAT_INFO CB RMS: 3.780 ppm Count: 5 Average Difference: -1.643 +/- 3.806 ppm DATA CS_STAT_INFO HN RMS: 0.499 ppm Count: 4 Average Difference: -0.307 +/- 0.454 ppm ############################################################################ For conformer 24: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 115.096 -0.206 RESID 3 (T): HA 4.510 4.510 4.524 -0.014 RESID 3 (T): C 174.890 174.890 173.723 1.167 RESID 3 (T): CA 61.750 61.750 62.010 -0.260 RESID 3 (T): CB 70.050 70.050 69.566 0.484 RESID 3 (T): H 8.360 8.360 7.750 0.610 RESID 4 (T): N 115.500 115.500 114.596 0.904 RESID 4 (T): HA 4.640 4.640 4.614 0.026 RESID 4 (T): C 173.670 173.670 174.316 -0.646 RESID 4 (T): CA 59.760 59.760 61.612 -1.852 RESID 4 (T): CB 78.310 78.310 69.923 8.387 RESID 4 (T): H 8.620 8.620 7.720 0.900 RESID 5 (T): N 116.720 116.720 116.604 0.116 RESID 5 (T): HA 4.550 4.550 4.508 0.042 RESID 5 (T): C 172.390 172.390 172.194 0.196 RESID 5 (T): CA 59.780 59.780 60.406 -0.626 RESID 5 (T): CB 69.710 69.710 69.202 0.508 RESID 5 (T): H 8.310 8.310 8.280 0.030 RESID 6 (P): HA 4.370 4.370 4.376 -0.006 RESID 6 (P): C 176.950 176.950 175.587 1.363 RESID 6 (P): CA 63.040 63.040 63.734 -0.694 RESID 6 (P): CB 32.120 32.120 31.677 0.443 RESID 7 (L): N 123.250 123.250 120.779 2.471 RESID 7 (L): HA 4.260 4.260 4.874 -0.614 RESID 7 (L): C 177.570 177.570 175.349 2.221 RESID 7 (L): CA 55.510 55.510 53.930 1.580 RESID 7 (L): CB 42.320 42.320 44.493 -2.173 RESID 7 (L): H 8.410 8.410 7.906 0.504 N HA C CA CB H RESID 4 (T): 0.904 0.026 -0.646 -1.852 8.387 0.900 RESID 5 (T): 0.116 0.042 0.196 -0.626 0.508 0.030 RESID 6 (P): ----- -0.006 1.363 -0.694 0.443 ----- RESID 7 (L): 2.471 -0.614 2.221 1.580 -2.173 0.504 DATA CS_STAT_INFO N RMS: 1.321 ppm Count: 4 Average Difference: -0.821 +/- 1.195 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 5 Average Difference: 0.113 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 1.312 ppm Count: 5 Average Difference: -0.860 +/- 1.108 ppm DATA CS_STAT_INFO CA RMS: 1.172 ppm Count: 5 Average Difference: 0.370 +/- 1.243 ppm DATA CS_STAT_INFO CB RMS: 3.892 ppm Count: 5 Average Difference: -1.530 +/- 4.002 ppm DATA CS_STAT_INFO HN RMS: 0.600 ppm Count: 4 Average Difference: -0.511 +/- 0.362 ppm ############################################################################ For conformer 25: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 112.801 2.089 RESID 3 (T): HA 4.510 4.510 4.522 -0.012 RESID 3 (T): C 174.890 174.890 174.147 0.743 RESID 3 (T): CA 61.750 61.750 61.380 0.370 RESID 3 (T): CB 70.050 70.050 69.237 0.813 RESID 3 (T): H 8.360 8.360 7.680 0.680 RESID 4 (T): N 115.500 115.500 113.911 1.589 RESID 4 (T): HA 4.640 4.640 4.620 0.020 RESID 4 (T): C 173.670 173.670 174.084 -0.414 RESID 4 (T): CA 59.760 59.760 61.469 -1.709 RESID 4 (T): CB 78.310 78.310 70.215 8.095 RESID 4 (T): H 8.620 8.620 7.720 0.900 RESID 5 (T): N 116.720 116.720 114.178 2.542 RESID 5 (T): HA 4.550 4.550 4.617 -0.067 RESID 5 (T): C 172.390 172.390 172.174 0.216 RESID 5 (T): CA 59.780 59.780 60.050 -0.270 RESID 5 (T): CB 69.710 69.710 69.492 0.218 RESID 5 (T): H 8.310 8.310 8.471 -0.161 RESID 6 (P): HA 4.370 4.370 4.423 -0.053 RESID 6 (P): C 176.950 176.950 175.386 1.564 RESID 6 (P): CA 63.040 63.040 63.296 -0.256 RESID 6 (P): CB 32.120 32.120 32.491 -0.371 RESID 7 (L): N 123.250 123.250 119.468 3.782 RESID 7 (L): HA 4.260 4.260 4.403 -0.143 RESID 7 (L): C 177.570 177.570 177.005 0.565 RESID 7 (L): CA 55.510 55.510 54.768 0.742 RESID 7 (L): CB 42.320 42.320 42.758 -0.438 RESID 7 (L): H 8.410 8.410 8.356 0.054 N HA C CA CB H RESID 4 (T): 1.589 0.020 -0.414 -1.709 8.095 0.900 RESID 5 (T): 2.542 -0.067 0.216 -0.270 0.218 -0.161 RESID 6 (P): ----- -0.053 1.564 -0.256 -0.371 ----- RESID 7 (L): 3.782 -0.143 0.565 0.742 -0.438 0.054 DATA CS_STAT_INFO N RMS: 2.629 ppm Count: 4 Average Difference: -2.500 +/- 0.939 ppm DATA CS_STAT_INFO HA RMS: 0.075 ppm Count: 5 Average Difference: 0.051 +/- 0.062 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 5 Average Difference: -0.535 +/- 0.725 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 5 Average Difference: 0.225 +/- 0.935 ppm DATA CS_STAT_INFO CB RMS: 3.649 ppm Count: 5 Average Difference: -1.664 +/- 3.631 ppm DATA CS_STAT_INFO HN RMS: 0.570 ppm Count: 4 Average Difference: -0.368 +/- 0.503 ppm ############################################################################ For conformer 26: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 116.061 -1.171 RESID 3 (T): HA 4.510 4.510 4.453 0.057 RESID 3 (T): C 174.890 174.890 173.821 1.069 RESID 3 (T): CA 61.750 61.750 62.028 -0.278 RESID 3 (T): CB 70.050 70.050 69.580 0.470 RESID 3 (T): H 8.360 8.360 8.123 0.237 RESID 4 (T): N 115.500 115.500 116.825 -1.325 RESID 4 (T): HA 4.640 4.640 4.552 0.088 RESID 4 (T): C 173.670 173.670 174.867 -1.197 RESID 4 (T): CA 59.760 59.760 61.607 -1.847 RESID 4 (T): CB 78.310 78.310 69.566 8.744 RESID 4 (T): H 8.620 8.620 7.772 0.848 RESID 5 (T): N 116.720 116.720 116.311 0.409 RESID 5 (T): HA 4.550 4.550 4.544 0.006 RESID 5 (T): C 172.390 172.390 173.515 -1.125 RESID 5 (T): CA 59.780 59.780 59.547 0.233 RESID 5 (T): CB 69.710 69.710 69.796 -0.086 RESID 5 (T): H 8.310 8.310 8.205 0.105 RESID 6 (P): HA 4.370 4.370 4.326 0.044 RESID 6 (P): C 176.950 176.950 176.283 0.667 RESID 6 (P): CA 63.040 63.040 63.255 -0.215 RESID 6 (P): CB 32.120 32.120 30.992 1.128 RESID 7 (L): N 123.250 123.250 124.615 -1.365 RESID 7 (L): HA 4.260 4.260 4.342 -0.082 RESID 7 (L): C 177.570 177.570 177.065 0.505 RESID 7 (L): CA 55.510 55.510 55.321 0.189 RESID 7 (L): CB 42.320 42.320 42.740 -0.420 RESID 7 (L): H 8.410 8.410 8.029 0.381 N HA C CA CB H RESID 4 (T): -1.325 0.088 -1.197 -1.847 8.744 0.848 RESID 5 (T): 0.409 0.006 -1.125 0.233 -0.086 0.105 RESID 6 (P): ----- 0.044 0.667 -0.215 1.128 ----- RESID 7 (L): -1.365 -0.082 0.505 0.189 -0.420 0.381 DATA CS_STAT_INFO N RMS: 1.135 ppm Count: 4 Average Difference: 0.863 +/- 0.852 ppm DATA CS_STAT_INFO HA RMS: 0.063 ppm Count: 5 Average Difference: -0.023 +/- 0.065 ppm DATA CS_STAT_INFO C RMS: 0.953 ppm Count: 5 Average Difference: 0.016 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 0.851 ppm Count: 5 Average Difference: 0.384 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 3.953 ppm Count: 5 Average Difference: -1.967 +/- 3.833 ppm DATA CS_STAT_INFO HN RMS: 0.483 ppm Count: 4 Average Difference: -0.393 +/- 0.324 ppm ############################################################################ For conformer 27: Atom Original Corrected SPARTA Difference RESID 3 (T): N 114.890 114.890 113.615 1.275 RESID 3 (T): HA 4.510 4.510 4.468 0.042 RESID 3 (T): C 174.890 174.890 174.033 0.857 RESID 3 (T): CA 61.750 61.750 61.893 -0.143 RESID 3 (T): CB 70.050 70.050 69.336 0.714 RESID 3 (T): H 8.360 8.360 7.825 0.535 RESID 4 (T): N 115.500 115.500 115.354 0.146 RESID 4 (T): HA 4.640 4.640 4.563 0.077 RESID 4 (T): C 173.670 173.670 174.801 -1.131 RESID 4 (T): CA 59.760 59.760 61.533 -1.773 RESID 4 (T): CB 78.310 78.310 69.680 8.630 RESID 4 (T): H 8.620 8.620 7.724 0.896 RESID 5 (T): N 116.720 116.720 119.139 -2.419 RESID 5 (T): HA 4.550 4.550 4.609 -0.059 RESID 5 (T): C 172.390 172.390 173.738 -1.348 RESID 5 (T): CA 59.780 59.780 60.200 -0.420 RESID 5 (T): CB 69.710 69.710 69.529 0.181 RESID 5 (T): H 8.310 8.310 8.220 0.090 RESID 6 (P): HA 4.370 4.370 4.406 -0.036 RESID 6 (P): C 176.950 176.950 175.163 1.787 RESID 6 (P): CA 63.040 63.040 63.123 -0.083 RESID 6 (P): CB 32.120 32.120 32.103 0.017 RESID 7 (L): N 123.250 123.250 119.243 4.007 RESID 7 (L): HA 4.260 4.260 4.656 -0.396 RESID 7 (L): C 177.570 177.570 175.608 1.962 RESID 7 (L): CA 55.510 55.510 54.444 1.066 RESID 7 (L): CB 42.320 42.320 43.816 -1.496 RESID 7 (L): H 8.410 8.410 8.325 0.085 N HA C CA CB H RESID 4 (T): 0.146 0.077 -1.131 -1.773 8.630 0.896 RESID 5 (T): -2.419 -0.059 -1.348 -0.420 0.181 0.090 RESID 6 (P): ----- -0.036 1.787 -0.083 0.017 ----- RESID 7 (L): 4.007 -0.396 1.962 1.066 -1.496 0.085 DATA CS_STAT_INFO N RMS: 2.427 ppm Count: 4 Average Difference: -0.752 +/- 2.664 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 5 Average Difference: 0.074 +/- 0.188 ppm DATA CS_STAT_INFO C RMS: 1.475 ppm Count: 5 Average Difference: -0.425 +/- 1.579 ppm DATA CS_STAT_INFO CA RMS: 0.947 ppm Count: 5 Average Difference: 0.271 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 3.931 ppm Count: 5 Average Difference: -1.609 +/- 4.010 ppm DATA CS_STAT_INFO HN RMS: 0.526 ppm Count: 4 Average Difference: -0.402 +/- 0.391 ppm