For BMRB entry 25490: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 123.786 -3.836 RESID 13 (A): HA 4.078 4.078 3.326 0.752 RESID 13 (A): C 180.610 180.610 177.323 3.287 RESID 13 (A): CA 54.872 54.872 53.056 1.816 RESID 13 (A): CB 17.882 17.882 18.154 -0.272 RESID 13 (A): H 7.893 7.893 7.114 0.779 RESID 17 (A): N 120.700 120.700 122.543 -1.843 RESID 17 (A): HA 4.197 4.197 4.340 -0.143 RESID 17 (A): C 178.610 178.610 176.980 1.630 RESID 17 (A): CA 53.742 53.742 52.324 1.418 RESID 17 (A): CB 18.506 18.506 19.941 -1.435 RESID 17 (A): H 7.727 7.727 8.158 -0.431 N HA C CA CB H RESID 17 (A): -1.843 -0.143 1.630 1.418 -1.435 -0.431 DATA CS_STAT_INFO N RMS: 3.009 ppm Count: 2 Average Difference: 2.840 +/- 1.409 ppm DATA CS_STAT_INFO HA RMS: 0.542 ppm Count: 2 Average Difference: -0.305 +/- 0.633 ppm DATA CS_STAT_INFO C RMS: 2.594 ppm Count: 2 Average Difference: -2.459 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.629 ppm Count: 2 Average Difference: -1.617 +/- 0.282 ppm DATA CS_STAT_INFO CB RMS: 1.032 ppm Count: 2 Average Difference: 0.853 +/- 0.822 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 2 Average Difference: -0.174 +/- 0.855 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 123.563 -3.613 RESID 13 (A): HA 4.078 4.078 3.485 0.593 RESID 13 (A): C 180.610 180.610 177.165 3.445 RESID 13 (A): CA 54.872 54.872 52.472 2.400 RESID 13 (A): CB 17.882 17.882 18.281 -0.399 RESID 13 (A): H 7.893 7.893 7.222 0.671 RESID 17 (A): N 120.700 120.700 121.629 -0.929 RESID 17 (A): HA 4.197 4.197 4.360 -0.163 RESID 17 (A): C 178.610 178.610 177.006 1.604 RESID 17 (A): CA 53.742 53.742 52.447 1.295 RESID 17 (A): CB 18.506 18.506 20.156 -1.650 RESID 17 (A): H 7.727 7.727 8.203 -0.476 N HA C CA CB H RESID 17 (A): -0.929 -0.163 1.604 1.295 -1.650 -0.476 DATA CS_STAT_INFO N RMS: 2.638 ppm Count: 2 Average Difference: 2.271 +/- 1.898 ppm DATA CS_STAT_INFO HA RMS: 0.435 ppm Count: 2 Average Difference: -0.215 +/- 0.535 ppm DATA CS_STAT_INFO C RMS: 2.687 ppm Count: 2 Average Difference: -2.525 +/- 1.302 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 2 Average Difference: -1.847 +/- 0.781 ppm DATA CS_STAT_INFO CB RMS: 1.201 ppm Count: 2 Average Difference: 1.025 +/- 0.885 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 2 Average Difference: -0.098 +/- 0.811 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 124.324 -4.374 RESID 13 (A): HA 4.078 4.078 3.601 0.477 RESID 13 (A): C 180.610 180.610 177.226 3.384 RESID 13 (A): CA 54.872 54.872 52.638 2.234 RESID 13 (A): CB 17.882 17.882 18.600 -0.718 RESID 13 (A): H 7.893 7.893 8.280 -0.387 RESID 17 (A): N 120.700 120.700 122.382 -1.682 RESID 17 (A): HA 4.197 4.197 4.303 -0.106 RESID 17 (A): C 178.610 178.610 177.362 1.248 RESID 17 (A): CA 53.742 53.742 52.710 1.032 RESID 17 (A): CB 18.506 18.506 20.029 -1.523 RESID 17 (A): H 7.727 7.727 8.278 -0.551 N HA C CA CB H RESID 17 (A): -1.682 -0.106 1.248 1.032 -1.523 -0.551 DATA CS_STAT_INFO N RMS: 3.314 ppm Count: 2 Average Difference: 3.028 +/- 1.904 ppm DATA CS_STAT_INFO HA RMS: 0.345 ppm Count: 2 Average Difference: -0.185 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 2.550 ppm Count: 2 Average Difference: -2.316 +/- 1.510 ppm DATA CS_STAT_INFO CA RMS: 1.740 ppm Count: 2 Average Difference: -1.633 +/- 0.850 ppm DATA CS_STAT_INFO CB RMS: 1.191 ppm Count: 2 Average Difference: 1.121 +/- 0.570 ppm DATA CS_STAT_INFO HN RMS: 0.476 ppm Count: 2 Average Difference: 0.469 +/- 0.116 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 124.414 -4.464 RESID 13 (A): HA 4.078 4.078 3.664 0.414 RESID 13 (A): C 180.610 180.610 177.233 3.377 RESID 13 (A): CA 54.872 54.872 52.456 2.416 RESID 13 (A): CB 17.882 17.882 18.634 -0.752 RESID 13 (A): H 7.893 7.893 8.342 -0.449 RESID 17 (A): N 120.700 120.700 122.241 -1.541 RESID 17 (A): HA 4.197 4.197 4.375 -0.178 RESID 17 (A): C 178.610 178.610 176.918 1.692 RESID 17 (A): CA 53.742 53.742 52.356 1.386 RESID 17 (A): CB 18.506 18.506 20.122 -1.616 RESID 17 (A): H 7.727 7.727 8.301 -0.574 N HA C CA CB H RESID 17 (A): -1.541 -0.178 1.692 1.386 -1.616 -0.574 DATA CS_STAT_INFO N RMS: 3.339 ppm Count: 2 Average Difference: 3.003 +/- 2.067 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 2 Average Difference: -0.118 +/- 0.419 ppm DATA CS_STAT_INFO C RMS: 2.671 ppm Count: 2 Average Difference: -2.535 +/- 1.191 ppm DATA CS_STAT_INFO CA RMS: 1.970 ppm Count: 2 Average Difference: -1.901 +/- 0.728 ppm DATA CS_STAT_INFO CB RMS: 1.260 ppm Count: 2 Average Difference: 1.184 +/- 0.611 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 2 Average Difference: 0.511 +/- 0.089 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 123.919 -3.969 RESID 13 (A): HA 4.078 4.078 3.498 0.581 RESID 13 (A): C 180.610 180.610 177.263 3.347 RESID 13 (A): CA 54.872 54.872 52.548 2.324 RESID 13 (A): CB 17.882 17.882 18.272 -0.390 RESID 13 (A): H 7.893 7.893 7.258 0.635 RESID 17 (A): N 120.700 120.700 122.254 -1.554 RESID 17 (A): HA 4.197 4.197 4.330 -0.133 RESID 17 (A): C 178.610 178.610 176.919 1.691 RESID 17 (A): CA 53.742 53.742 52.316 1.427 RESID 17 (A): CB 18.506 18.506 20.072 -1.566 RESID 17 (A): H 7.727 7.727 8.261 -0.534 N HA C CA CB H RESID 17 (A): -1.554 -0.133 1.691 1.427 -1.566 -0.534 DATA CS_STAT_INFO N RMS: 3.014 ppm Count: 2 Average Difference: 2.762 +/- 1.708 ppm DATA CS_STAT_INFO HA RMS: 0.421 ppm Count: 2 Average Difference: -0.224 +/- 0.504 ppm DATA CS_STAT_INFO C RMS: 2.652 ppm Count: 2 Average Difference: -2.519 +/- 1.171 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 2 Average Difference: -1.875 +/- 0.634 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 2 Average Difference: 0.978 +/- 0.831 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 2 Average Difference: -0.050 +/- 0.827 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 124.428 -4.478 RESID 13 (A): HA 4.078 4.078 3.662 0.416 RESID 13 (A): C 180.610 180.610 177.221 3.389 RESID 13 (A): CA 54.872 54.872 52.411 2.461 RESID 13 (A): CB 17.882 17.882 18.657 -0.775 RESID 13 (A): H 7.893 7.893 8.352 -0.459 RESID 17 (A): N 120.700 120.700 122.473 -1.773 RESID 17 (A): HA 4.197 4.197 4.367 -0.170 RESID 17 (A): C 178.610 178.610 176.938 1.672 RESID 17 (A): CA 53.742 53.742 52.360 1.382 RESID 17 (A): CB 18.506 18.506 19.757 -1.251 RESID 17 (A): H 7.727 7.727 8.318 -0.591 N HA C CA CB H RESID 17 (A): -1.773 -0.170 1.672 1.382 -1.251 -0.591 DATA CS_STAT_INFO N RMS: 3.406 ppm Count: 2 Average Difference: 3.126 +/- 1.913 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 2 Average Difference: -0.123 +/- 0.415 ppm DATA CS_STAT_INFO C RMS: 2.672 ppm Count: 2 Average Difference: -2.531 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.996 ppm Count: 2 Average Difference: -1.921 +/- 0.763 ppm DATA CS_STAT_INFO CB RMS: 1.040 ppm Count: 2 Average Difference: 1.013 +/- 0.336 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 2 Average Difference: 0.525 +/- 0.094 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 124.415 -4.465 RESID 13 (A): HA 4.078 4.078 3.615 0.463 RESID 13 (A): C 180.610 180.610 177.211 3.399 RESID 13 (A): CA 54.872 54.872 52.550 2.322 RESID 13 (A): CB 17.882 17.882 18.567 -0.685 RESID 13 (A): H 7.893 7.893 8.325 -0.432 RESID 17 (A): N 120.700 120.700 122.107 -1.407 RESID 17 (A): HA 4.197 4.197 4.393 -0.196 RESID 17 (A): C 178.610 178.610 177.049 1.561 RESID 17 (A): CA 53.742 53.742 52.382 1.360 RESID 17 (A): CB 18.506 18.506 19.882 -1.376 RESID 17 (A): H 7.727 7.727 8.392 -0.665 N HA C CA CB H RESID 17 (A): -1.407 -0.196 1.561 1.360 -1.376 -0.665 DATA CS_STAT_INFO N RMS: 3.310 ppm Count: 2 Average Difference: 2.936 +/- 2.162 ppm DATA CS_STAT_INFO HA RMS: 0.356 ppm Count: 2 Average Difference: -0.134 +/- 0.466 ppm DATA CS_STAT_INFO C RMS: 2.645 ppm Count: 2 Average Difference: -2.480 +/- 1.300 ppm DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 2 Average Difference: -1.841 +/- 0.680 ppm DATA CS_STAT_INFO CB RMS: 1.087 ppm Count: 2 Average Difference: 1.030 +/- 0.489 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 2 Average Difference: 0.548 +/- 0.165 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 124.286 -4.336 RESID 13 (A): HA 4.078 4.078 3.572 0.506 RESID 13 (A): C 180.610 180.610 177.196 3.414 RESID 13 (A): CA 54.872 54.872 52.610 2.262 RESID 13 (A): CB 17.882 17.882 18.584 -0.702 RESID 13 (A): H 7.893 7.893 8.306 -0.413 RESID 17 (A): N 120.700 120.700 122.404 -1.704 RESID 17 (A): HA 4.197 4.197 4.399 -0.202 RESID 17 (A): C 178.610 178.610 176.716 1.894 RESID 17 (A): CA 53.742 53.742 52.255 1.488 RESID 17 (A): CB 18.506 18.506 19.848 -1.342 RESID 17 (A): H 7.727 7.727 8.353 -0.626 N HA C CA CB H RESID 17 (A): -1.704 -0.202 1.894 1.488 -1.342 -0.626 DATA CS_STAT_INFO N RMS: 3.294 ppm Count: 2 Average Difference: 3.020 +/- 1.861 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 2 Average Difference: -0.152 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 2.761 ppm Count: 2 Average Difference: -2.654 +/- 1.075 ppm DATA CS_STAT_INFO CA RMS: 1.914 ppm Count: 2 Average Difference: -1.875 +/- 0.548 ppm DATA CS_STAT_INFO CB RMS: 1.071 ppm Count: 2 Average Difference: 1.022 +/- 0.452 ppm DATA CS_STAT_INFO HN RMS: 0.530 ppm Count: 2 Average Difference: 0.520 +/- 0.151 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 123.357 -3.407 RESID 13 (A): HA 4.078 4.078 3.451 0.627 RESID 13 (A): C 180.610 180.610 177.173 3.437 RESID 13 (A): CA 54.872 54.872 52.570 2.302 RESID 13 (A): CB 17.882 17.882 18.266 -0.384 RESID 13 (A): H 7.893 7.893 7.390 0.503 RESID 17 (A): N 120.700 120.700 121.407 -0.707 RESID 17 (A): HA 4.197 4.197 4.386 -0.189 RESID 17 (A): C 178.610 178.610 176.868 1.742 RESID 17 (A): CA 53.742 53.742 52.513 1.229 RESID 17 (A): CB 18.506 18.506 20.137 -1.631 RESID 17 (A): H 7.727 7.727 8.062 -0.335 N HA C CA CB H RESID 17 (A): -0.707 -0.189 1.742 1.229 -1.631 -0.335 DATA CS_STAT_INFO N RMS: 2.460 ppm Count: 2 Average Difference: 2.057 +/- 1.909 ppm DATA CS_STAT_INFO HA RMS: 0.463 ppm Count: 2 Average Difference: -0.219 +/- 0.577 ppm DATA CS_STAT_INFO C RMS: 2.725 ppm Count: 2 Average Difference: -2.590 +/- 1.199 ppm DATA CS_STAT_INFO CA RMS: 1.845 ppm Count: 2 Average Difference: -1.766 +/- 0.759 ppm DATA CS_STAT_INFO CB RMS: 1.185 ppm Count: 2 Average Difference: 1.007 +/- 0.882 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 2 Average Difference: -0.084 +/- 0.593 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 13 (A): N 119.950 119.950 125.141 -5.191 RESID 13 (A): HA 4.078 4.078 3.364 0.714 RESID 13 (A): C 180.610 180.610 177.541 3.069 RESID 13 (A): CA 54.872 54.872 53.489 1.383 RESID 13 (A): CB 17.882 17.882 18.423 -0.541 RESID 13 (A): H 7.893 7.893 8.554 -0.661 RESID 17 (A): N 120.700 120.700 122.015 -1.315 RESID 17 (A): HA 4.197 4.197 4.335 -0.138 RESID 17 (A): C 178.610 178.610 177.102 1.508 RESID 17 (A): CA 53.742 53.742 52.393 1.349 RESID 17 (A): CB 18.506 18.506 19.686 -1.180 RESID 17 (A): H 7.727 7.727 8.046 -0.319 N HA C CA CB H RESID 17 (A): -1.315 -0.138 1.508 1.349 -1.180 -0.319 DATA CS_STAT_INFO N RMS: 3.787 ppm Count: 2 Average Difference: 3.253 +/- 2.741 ppm DATA CS_STAT_INFO HA RMS: 0.514 ppm Count: 2 Average Difference: -0.288 +/- 0.602 ppm DATA CS_STAT_INFO C RMS: 2.418 ppm Count: 2 Average Difference: -2.288 +/- 1.104 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 2 Average Difference: -1.366 +/- 0.024 ppm DATA CS_STAT_INFO CB RMS: 0.918 ppm Count: 2 Average Difference: 0.861 +/- 0.452 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 2 Average Difference: 0.490 +/- 0.242 ppm