For BMRB entry 25465: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.891 -4.691 RESID 12 (A): HA 3.942 3.942 4.249 -0.307 RESID 12 (A): C 182.620 182.620 177.539 5.081 RESID 12 (A): CA 55.031 55.031 53.951 1.080 RESID 12 (A): CB 17.832 17.832 19.027 -1.195 RESID 12 (A): H 7.813 7.813 8.266 -0.453 RESID 16 (A): N 120.400 120.400 124.658 -4.258 RESID 16 (A): HA 4.174 4.174 3.947 0.227 RESID 16 (A): C 178.620 178.620 178.493 0.127 RESID 16 (A): CA 53.806 53.806 53.860 -0.054 RESID 16 (A): CB 18.506 18.506 18.906 -0.400 RESID 16 (A): H 7.684 7.684 8.100 -0.416 N HA C CA CB H RESID 16 (A): -4.258 0.227 0.127 -0.054 -0.400 -0.416 DATA CS_STAT_INFO N RMS: 4.480 ppm Count: 2 Average Difference: 4.474 +/- 0.306 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 2 Average Difference: 0.040 +/- 0.377 ppm DATA CS_STAT_INFO C RMS: 3.594 ppm Count: 2 Average Difference: -2.604 +/- 3.503 ppm DATA CS_STAT_INFO CA RMS: 0.764 ppm Count: 2 Average Difference: -0.513 +/- 0.802 ppm DATA CS_STAT_INFO CB RMS: 0.891 ppm Count: 2 Average Difference: 0.797 +/- 0.562 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 2 Average Difference: 0.435 +/- 0.026 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.345 -5.145 RESID 12 (A): HA 3.942 3.942 4.338 -0.396 RESID 12 (A): C 182.620 182.620 178.340 4.280 RESID 12 (A): CA 55.031 55.031 53.714 1.317 RESID 12 (A): CB 17.832 17.832 19.224 -1.392 RESID 12 (A): H 7.813 7.813 8.159 -0.346 RESID 16 (A): N 120.400 120.400 124.402 -4.002 RESID 16 (A): HA 4.174 4.174 3.938 0.236 RESID 16 (A): C 178.620 178.620 178.418 0.202 RESID 16 (A): CA 53.806 53.806 53.348 0.458 RESID 16 (A): CB 18.506 18.506 19.016 -0.510 RESID 16 (A): H 7.684 7.684 7.989 -0.305 N HA C CA CB H RESID 16 (A): -4.002 0.236 0.202 0.458 -0.510 -0.305 DATA CS_STAT_INFO N RMS: 4.609 ppm Count: 2 Average Difference: 4.574 +/- 0.808 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 2 Average Difference: 0.080 +/- 0.447 ppm DATA CS_STAT_INFO C RMS: 3.030 ppm Count: 2 Average Difference: -2.241 +/- 2.884 ppm DATA CS_STAT_INFO CA RMS: 0.986 ppm Count: 2 Average Difference: -0.888 +/- 0.607 ppm DATA CS_STAT_INFO CB RMS: 1.048 ppm Count: 2 Average Difference: 0.951 +/- 0.624 ppm DATA CS_STAT_INFO HN RMS: 0.326 ppm Count: 2 Average Difference: 0.326 +/- 0.029 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.422 -5.222 RESID 12 (A): HA 3.942 3.942 4.114 -0.172 RESID 12 (A): C 182.620 182.620 177.492 5.128 RESID 12 (A): CA 55.031 55.031 52.865 2.166 RESID 12 (A): CB 17.832 17.832 19.591 -1.759 RESID 12 (A): H 7.813 7.813 7.793 0.020 RESID 16 (A): N 120.400 120.400 124.443 -4.043 RESID 16 (A): HA 4.174 4.174 3.973 0.201 RESID 16 (A): C 178.620 178.620 178.433 0.187 RESID 16 (A): CA 53.806 53.806 53.746 0.060 RESID 16 (A): CB 18.506 18.506 18.992 -0.486 RESID 16 (A): H 7.684 7.684 8.186 -0.502 N HA C CA CB H RESID 16 (A): -4.043 0.201 0.187 0.060 -0.486 -0.502 DATA CS_STAT_INFO N RMS: 4.670 ppm Count: 2 Average Difference: 4.632 +/- 0.834 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 2 Average Difference: -0.014 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 3.628 ppm Count: 2 Average Difference: -2.657 +/- 3.494 ppm DATA CS_STAT_INFO CA RMS: 1.532 ppm Count: 2 Average Difference: -1.113 +/- 1.489 ppm DATA CS_STAT_INFO CB RMS: 1.290 ppm Count: 2 Average Difference: 1.122 +/- 0.900 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 2 Average Difference: 0.241 +/- 0.369 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.976 -4.776 RESID 12 (A): HA 3.942 3.942 4.281 -0.339 RESID 12 (A): C 182.620 182.620 177.889 4.731 RESID 12 (A): CA 55.031 55.031 53.771 1.260 RESID 12 (A): CB 17.832 17.832 19.135 -1.303 RESID 12 (A): H 7.813 7.813 8.123 -0.310 RESID 16 (A): N 120.400 120.400 124.625 -4.225 RESID 16 (A): HA 4.174 4.174 3.986 0.188 RESID 16 (A): C 178.620 178.620 178.241 0.379 RESID 16 (A): CA 53.806 53.806 53.920 -0.114 RESID 16 (A): CB 18.506 18.506 18.980 -0.474 RESID 16 (A): H 7.684 7.684 8.011 -0.328 N HA C CA CB H RESID 16 (A): -4.225 0.188 0.379 -0.114 -0.474 -0.328 DATA CS_STAT_INFO N RMS: 4.509 ppm Count: 2 Average Difference: 4.500 +/- 0.390 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 2 Average Difference: 0.076 +/- 0.373 ppm DATA CS_STAT_INFO C RMS: 3.356 ppm Count: 2 Average Difference: -2.555 +/- 3.077 ppm DATA CS_STAT_INFO CA RMS: 0.894 ppm Count: 2 Average Difference: -0.573 +/- 0.972 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 2 Average Difference: 0.888 +/- 0.586 ppm DATA CS_STAT_INFO HN RMS: 0.319 ppm Count: 2 Average Difference: 0.319 +/- 0.012 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.358 -5.158 RESID 12 (A): HA 3.942 3.942 4.396 -0.454 RESID 12 (A): C 182.620 182.620 178.351 4.269 RESID 12 (A): CA 55.031 55.031 53.602 1.429 RESID 12 (A): CB 17.832 17.832 19.424 -1.592 RESID 12 (A): H 7.813 7.813 8.249 -0.436 RESID 16 (A): N 120.400 120.400 124.618 -4.218 RESID 16 (A): HA 4.174 4.174 3.967 0.207 RESID 16 (A): C 178.620 178.620 178.457 0.163 RESID 16 (A): CA 53.806 53.806 53.811 -0.005 RESID 16 (A): CB 18.506 18.506 18.977 -0.471 RESID 16 (A): H 7.684 7.684 8.185 -0.501 N HA C CA CB H RESID 16 (A): -4.218 0.207 0.163 -0.005 -0.471 -0.501 DATA CS_STAT_INFO N RMS: 4.712 ppm Count: 2 Average Difference: 4.688 +/- 0.665 ppm DATA CS_STAT_INFO HA RMS: 0.353 ppm Count: 2 Average Difference: 0.124 +/- 0.467 ppm DATA CS_STAT_INFO C RMS: 3.021 ppm Count: 2 Average Difference: -2.216 +/- 2.903 ppm DATA CS_STAT_INFO CA RMS: 1.010 ppm Count: 2 Average Difference: -0.712 +/- 1.014 ppm DATA CS_STAT_INFO CB RMS: 1.174 ppm Count: 2 Average Difference: 1.031 +/- 0.792 ppm DATA CS_STAT_INFO HN RMS: 0.470 ppm Count: 2 Average Difference: 0.469 +/- 0.046 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.949 -4.749 RESID 12 (A): HA 3.942 3.942 4.244 -0.302 RESID 12 (A): C 182.620 182.620 177.681 4.939 RESID 12 (A): CA 55.031 55.031 53.525 1.506 RESID 12 (A): CB 17.832 17.832 19.284 -1.452 RESID 12 (A): H 7.813 7.813 8.340 -0.527 RESID 16 (A): N 120.400 120.400 124.581 -4.181 RESID 16 (A): HA 4.174 4.174 3.931 0.243 RESID 16 (A): C 178.620 178.620 178.466 0.154 RESID 16 (A): CA 53.806 53.806 53.895 -0.089 RESID 16 (A): CB 18.506 18.506 18.963 -0.457 RESID 16 (A): H 7.684 7.684 8.263 -0.579 N HA C CA CB H RESID 16 (A): -4.181 0.243 0.154 -0.089 -0.457 -0.579 DATA CS_STAT_INFO N RMS: 4.474 ppm Count: 2 Average Difference: 4.465 +/- 0.402 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 2 Average Difference: 0.030 +/- 0.385 ppm DATA CS_STAT_INFO C RMS: 3.494 ppm Count: 2 Average Difference: -2.546 +/- 3.384 ppm DATA CS_STAT_INFO CA RMS: 1.067 ppm Count: 2 Average Difference: -0.708 +/- 1.128 ppm DATA CS_STAT_INFO CB RMS: 1.077 ppm Count: 2 Average Difference: 0.955 +/- 0.704 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 2 Average Difference: 0.553 +/- 0.036 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.616 -5.416 RESID 12 (A): HA 3.942 3.942 3.959 -0.017 RESID 12 (A): C 182.620 182.620 177.642 4.978 RESID 12 (A): CA 55.031 55.031 52.917 2.114 RESID 12 (A): CB 17.832 17.832 19.331 -1.500 RESID 12 (A): H 7.813 7.813 7.769 0.044 RESID 16 (A): N 120.400 120.400 123.659 -3.259 RESID 16 (A): HA 4.174 4.174 4.015 0.159 RESID 16 (A): C 178.620 178.620 178.043 0.577 RESID 16 (A): CA 53.806 53.806 54.061 -0.255 RESID 16 (A): CB 18.506 18.506 19.223 -0.717 RESID 16 (A): H 7.684 7.684 8.269 -0.585 N HA C CA CB H RESID 16 (A): -3.259 0.159 0.577 -0.255 -0.717 -0.585 DATA CS_STAT_INFO N RMS: 4.470 ppm Count: 2 Average Difference: 4.337 +/- 1.525 ppm DATA CS_STAT_INFO HA RMS: 0.113 ppm Count: 2 Average Difference: -0.071 +/- 0.124 ppm DATA CS_STAT_INFO C RMS: 3.544 ppm Count: 2 Average Difference: -2.777 +/- 3.112 ppm DATA CS_STAT_INFO CA RMS: 1.506 ppm Count: 2 Average Difference: -0.930 +/- 1.675 ppm DATA CS_STAT_INFO CB RMS: 1.175 ppm Count: 2 Average Difference: 1.108 +/- 0.553 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 2 Average Difference: 0.271 +/- 0.445 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.082 -4.882 RESID 12 (A): HA 3.942 3.942 4.332 -0.390 RESID 12 (A): C 182.620 182.620 178.075 4.545 RESID 12 (A): CA 55.031 55.031 53.072 1.959 RESID 12 (A): CB 17.832 17.832 19.439 -1.607 RESID 12 (A): H 7.813 7.813 8.042 -0.229 RESID 16 (A): N 120.400 120.400 124.792 -4.392 RESID 16 (A): HA 4.174 4.174 3.947 0.227 RESID 16 (A): C 178.620 178.620 178.321 0.299 RESID 16 (A): CA 53.806 53.806 53.861 -0.055 RESID 16 (A): CB 18.506 18.506 18.988 -0.482 RESID 16 (A): H 7.684 7.684 8.426 -0.742 N HA C CA CB H RESID 16 (A): -4.392 0.227 0.299 -0.055 -0.482 -0.742 DATA CS_STAT_INFO N RMS: 4.643 ppm Count: 2 Average Difference: 4.637 +/- 0.346 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 2 Average Difference: 0.082 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 3.221 ppm Count: 2 Average Difference: -2.422 +/- 3.002 ppm DATA CS_STAT_INFO CA RMS: 1.386 ppm Count: 2 Average Difference: -0.952 +/- 1.424 ppm DATA CS_STAT_INFO CB RMS: 1.186 ppm Count: 2 Average Difference: 1.044 +/- 0.795 ppm DATA CS_STAT_INFO HN RMS: 0.549 ppm Count: 2 Average Difference: 0.486 +/- 0.363 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.997 -4.797 RESID 12 (A): HA 3.942 3.942 4.033 -0.091 RESID 12 (A): C 182.620 182.620 177.805 4.815 RESID 12 (A): CA 55.031 55.031 53.249 1.782 RESID 12 (A): CB 17.832 17.832 19.345 -1.513 RESID 12 (A): H 7.813 7.813 8.041 -0.228 RESID 16 (A): N 120.400 120.400 124.995 -4.595 RESID 16 (A): HA 4.174 4.174 3.958 0.216 RESID 16 (A): C 178.620 178.620 177.944 0.676 RESID 16 (A): CA 53.806 53.806 54.004 -0.198 RESID 16 (A): CB 18.506 18.506 19.033 -0.527 RESID 16 (A): H 7.684 7.684 8.224 -0.540 N HA C CA CB H RESID 16 (A): -4.595 0.216 0.676 -0.198 -0.527 -0.540 DATA CS_STAT_INFO N RMS: 4.697 ppm Count: 2 Average Difference: 4.696 +/- 0.143 ppm DATA CS_STAT_INFO HA RMS: 0.166 ppm Count: 2 Average Difference: -0.063 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 3.438 ppm Count: 2 Average Difference: -2.745 +/- 2.927 ppm DATA CS_STAT_INFO CA RMS: 1.268 ppm Count: 2 Average Difference: -0.792 +/- 1.400 ppm DATA CS_STAT_INFO CB RMS: 1.133 ppm Count: 2 Average Difference: 1.020 +/- 0.697 ppm DATA CS_STAT_INFO HN RMS: 0.415 ppm Count: 2 Average Difference: 0.384 +/- 0.220 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.501 -5.301 RESID 12 (A): HA 3.942 3.942 4.435 -0.493 RESID 12 (A): C 182.620 182.620 177.529 5.091 RESID 12 (A): CA 55.031 55.031 53.096 1.935 RESID 12 (A): CB 17.832 17.832 19.686 -1.854 RESID 12 (A): H 7.813 7.813 7.974 -0.161 RESID 16 (A): N 120.400 120.400 123.824 -3.424 RESID 16 (A): HA 4.174 4.174 4.002 0.172 RESID 16 (A): C 178.620 178.620 178.371 0.249 RESID 16 (A): CA 53.806 53.806 53.952 -0.146 RESID 16 (A): CB 18.506 18.506 19.180 -0.674 RESID 16 (A): H 7.684 7.684 8.147 -0.463 N HA C CA CB H RESID 16 (A): -3.424 0.172 0.249 -0.146 -0.674 -0.463 DATA CS_STAT_INFO N RMS: 4.462 ppm Count: 2 Average Difference: 4.362 +/- 1.327 ppm DATA CS_STAT_INFO HA RMS: 0.369 ppm Count: 2 Average Difference: 0.160 +/- 0.470 ppm DATA CS_STAT_INFO C RMS: 3.604 ppm Count: 2 Average Difference: -2.670 +/- 3.424 ppm DATA CS_STAT_INFO CA RMS: 1.372 ppm Count: 2 Average Difference: -0.894 +/- 1.471 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 2 Average Difference: 1.264 +/- 0.834 ppm DATA CS_STAT_INFO HN RMS: 0.347 ppm Count: 2 Average Difference: 0.312 +/- 0.213 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.763 -5.563 RESID 12 (A): HA 3.942 3.942 3.937 0.005 RESID 12 (A): C 182.620 182.620 177.974 4.646 RESID 12 (A): CA 55.031 55.031 53.927 1.104 RESID 12 (A): CB 17.832 17.832 18.963 -1.131 RESID 12 (A): H 7.813 7.813 8.179 -0.366 RESID 16 (A): N 120.400 120.400 124.521 -4.121 RESID 16 (A): HA 4.174 4.174 3.915 0.259 RESID 16 (A): C 178.620 178.620 178.269 0.351 RESID 16 (A): CA 53.806 53.806 53.334 0.472 RESID 16 (A): CB 18.506 18.506 19.048 -0.542 RESID 16 (A): H 7.684 7.684 8.226 -0.542 N HA C CA CB H RESID 16 (A): -4.121 0.259 0.351 0.472 -0.542 -0.542 DATA CS_STAT_INFO N RMS: 4.895 ppm Count: 2 Average Difference: 4.842 +/- 1.020 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 2 Average Difference: -0.132 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 3.295 ppm Count: 2 Average Difference: -2.498 +/- 3.037 ppm DATA CS_STAT_INFO CA RMS: 0.849 ppm Count: 2 Average Difference: -0.788 +/- 0.447 ppm DATA CS_STAT_INFO CB RMS: 0.887 ppm Count: 2 Average Difference: 0.836 +/- 0.417 ppm DATA CS_STAT_INFO HN RMS: 0.463 ppm Count: 2 Average Difference: 0.454 +/- 0.125 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.489 -5.289 RESID 12 (A): HA 3.942 3.942 4.422 -0.480 RESID 12 (A): C 182.620 182.620 177.979 4.641 RESID 12 (A): CA 55.031 55.031 53.488 1.543 RESID 12 (A): CB 17.832 17.832 19.439 -1.607 RESID 12 (A): H 7.813 7.813 8.104 -0.291 RESID 16 (A): N 120.400 120.400 124.602 -4.202 RESID 16 (A): HA 4.174 4.174 3.945 0.229 RESID 16 (A): C 178.620 178.620 178.406 0.214 RESID 16 (A): CA 53.806 53.806 53.262 0.544 RESID 16 (A): CB 18.506 18.506 19.105 -0.599 RESID 16 (A): H 7.684 7.684 8.206 -0.522 N HA C CA CB H RESID 16 (A): -4.202 0.229 0.214 0.544 -0.599 -0.522 DATA CS_STAT_INFO N RMS: 4.777 ppm Count: 2 Average Difference: 4.745 +/- 0.769 ppm DATA CS_STAT_INFO HA RMS: 0.376 ppm Count: 2 Average Difference: 0.126 +/- 0.501 ppm DATA CS_STAT_INFO C RMS: 3.285 ppm Count: 2 Average Difference: -2.427 +/- 3.130 ppm DATA CS_STAT_INFO CA RMS: 1.157 ppm Count: 2 Average Difference: -1.043 +/- 0.706 ppm DATA CS_STAT_INFO CB RMS: 1.213 ppm Count: 2 Average Difference: 1.103 +/- 0.713 ppm DATA CS_STAT_INFO HN RMS: 0.423 ppm Count: 2 Average Difference: 0.407 +/- 0.164 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.534 -5.334 RESID 12 (A): HA 3.942 3.942 4.098 -0.156 RESID 12 (A): C 182.620 182.620 177.847 4.773 RESID 12 (A): CA 55.031 55.031 52.974 2.057 RESID 12 (A): CB 17.832 17.832 19.406 -1.574 RESID 12 (A): H 7.813 7.813 7.813 0.000 RESID 16 (A): N 120.400 120.400 124.372 -3.972 RESID 16 (A): HA 4.174 4.174 3.997 0.177 RESID 16 (A): C 178.620 178.620 177.990 0.630 RESID 16 (A): CA 53.806 53.806 54.091 -0.285 RESID 16 (A): CB 18.506 18.506 19.041 -0.535 RESID 16 (A): H 7.684 7.684 8.029 -0.345 N HA C CA CB H RESID 16 (A): -3.972 0.177 0.630 -0.285 -0.535 -0.345 DATA CS_STAT_INFO N RMS: 4.703 ppm Count: 2 Average Difference: 4.653 +/- 0.963 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 2 Average Difference: -0.011 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 3.404 ppm Count: 2 Average Difference: -2.701 +/- 2.930 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 2 Average Difference: -0.886 +/- 1.656 ppm DATA CS_STAT_INFO CB RMS: 1.176 ppm Count: 2 Average Difference: 1.055 +/- 0.735 ppm DATA CS_STAT_INFO HN RMS: 0.244 ppm Count: 2 Average Difference: 0.172 +/- 0.244 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.739 -4.539 RESID 12 (A): HA 3.942 3.942 4.444 -0.502 RESID 12 (A): C 182.620 182.620 177.777 4.843 RESID 12 (A): CA 55.031 55.031 53.425 1.606 RESID 12 (A): CB 17.832 17.832 19.308 -1.476 RESID 12 (A): H 7.813 7.813 8.166 -0.353 RESID 16 (A): N 120.400 120.400 124.290 -3.890 RESID 16 (A): HA 4.174 4.174 4.048 0.126 RESID 16 (A): C 178.620 178.620 178.378 0.242 RESID 16 (A): CA 53.806 53.806 53.995 -0.189 RESID 16 (A): CB 18.506 18.506 19.160 -0.654 RESID 16 (A): H 7.684 7.684 8.365 -0.681 N HA C CA CB H RESID 16 (A): -3.890 0.126 0.242 -0.189 -0.654 -0.681 DATA CS_STAT_INFO N RMS: 4.227 ppm Count: 2 Average Difference: 4.215 +/- 0.459 ppm DATA CS_STAT_INFO HA RMS: 0.366 ppm Count: 2 Average Difference: 0.188 +/- 0.444 ppm DATA CS_STAT_INFO C RMS: 3.429 ppm Count: 2 Average Difference: -2.542 +/- 3.253 ppm DATA CS_STAT_INFO CA RMS: 1.144 ppm Count: 2 Average Difference: -0.709 +/- 1.270 ppm DATA CS_STAT_INFO CB RMS: 1.141 ppm Count: 2 Average Difference: 1.065 +/- 0.581 ppm DATA CS_STAT_INFO HN RMS: 0.542 ppm Count: 2 Average Difference: 0.517 +/- 0.231 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.301 -5.101 RESID 12 (A): HA 3.942 3.942 4.070 -0.128 RESID 12 (A): C 182.620 182.620 177.438 5.182 RESID 12 (A): CA 55.031 55.031 53.138 1.893 RESID 12 (A): CB 17.832 17.832 19.472 -1.640 RESID 12 (A): H 7.813 7.813 7.862 -0.049 RESID 16 (A): N 120.400 120.400 124.553 -4.153 RESID 16 (A): HA 4.174 4.174 3.995 0.179 RESID 16 (A): C 178.620 178.620 177.989 0.631 RESID 16 (A): CA 53.806 53.806 53.948 -0.142 RESID 16 (A): CB 18.506 18.506 18.985 -0.479 RESID 16 (A): H 7.684 7.684 7.936 -0.252 N HA C CA CB H RESID 16 (A): -4.153 0.179 0.631 -0.142 -0.479 -0.252 DATA CS_STAT_INFO N RMS: 4.651 ppm Count: 2 Average Difference: 4.627 +/- 0.670 ppm DATA CS_STAT_INFO HA RMS: 0.156 ppm Count: 2 Average Difference: -0.026 +/- 0.217 ppm DATA CS_STAT_INFO C RMS: 3.691 ppm Count: 2 Average Difference: -2.906 +/- 3.218 ppm DATA CS_STAT_INFO CA RMS: 1.342 ppm Count: 2 Average Difference: -0.876 +/- 1.439 ppm DATA CS_STAT_INFO CB RMS: 1.208 ppm Count: 2 Average Difference: 1.059 +/- 0.821 ppm DATA CS_STAT_INFO HN RMS: 0.182 ppm Count: 2 Average Difference: 0.151 +/- 0.144 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.756 -4.556 RESID 12 (A): HA 3.942 3.942 4.362 -0.420 RESID 12 (A): C 182.620 182.620 177.489 5.131 RESID 12 (A): CA 55.031 55.031 53.475 1.556 RESID 12 (A): CB 17.832 17.832 19.222 -1.390 RESID 12 (A): H 7.813 7.813 8.137 -0.324 RESID 16 (A): N 120.400 120.400 124.818 -4.418 RESID 16 (A): HA 4.174 4.174 3.978 0.196 RESID 16 (A): C 178.620 178.620 178.402 0.218 RESID 16 (A): CA 53.806 53.806 53.755 0.051 RESID 16 (A): CB 18.506 18.506 18.999 -0.493 RESID 16 (A): H 7.684 7.684 8.281 -0.597 N HA C CA CB H RESID 16 (A): -4.418 0.196 0.218 0.051 -0.493 -0.597 DATA CS_STAT_INFO N RMS: 4.488 ppm Count: 2 Average Difference: 4.487 +/- 0.098 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 2 Average Difference: 0.112 +/- 0.436 ppm DATA CS_STAT_INFO C RMS: 3.631 ppm Count: 2 Average Difference: -2.674 +/- 3.474 ppm DATA CS_STAT_INFO CA RMS: 1.101 ppm Count: 2 Average Difference: -0.804 +/- 1.064 ppm DATA CS_STAT_INFO CB RMS: 1.043 ppm Count: 2 Average Difference: 0.941 +/- 0.634 ppm DATA CS_STAT_INFO HN RMS: 0.481 ppm Count: 2 Average Difference: 0.461 +/- 0.193 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.876 -4.676 RESID 12 (A): HA 3.942 3.942 3.879 0.063 RESID 12 (A): C 182.620 182.620 178.204 4.416 RESID 12 (A): CA 55.031 55.031 53.788 1.243 RESID 12 (A): CB 17.832 17.832 19.084 -1.252 RESID 12 (A): H 7.813 7.813 7.939 -0.126 RESID 16 (A): N 120.400 120.400 123.815 -3.415 RESID 16 (A): HA 4.174 4.174 4.017 0.157 RESID 16 (A): C 178.620 178.620 177.605 1.015 RESID 16 (A): CA 53.806 53.806 54.101 -0.295 RESID 16 (A): CB 18.506 18.506 19.100 -0.594 RESID 16 (A): H 7.684 7.684 8.174 -0.490 N HA C CA CB H RESID 16 (A): -3.415 0.157 1.015 -0.295 -0.594 -0.490 DATA CS_STAT_INFO N RMS: 4.094 ppm Count: 2 Average Difference: 4.046 +/- 0.892 ppm DATA CS_STAT_INFO HA RMS: 0.119 ppm Count: 2 Average Difference: -0.110 +/- 0.066 ppm DATA CS_STAT_INFO C RMS: 3.204 ppm Count: 2 Average Difference: -2.715 +/- 2.405 ppm DATA CS_STAT_INFO CA RMS: 0.903 ppm Count: 2 Average Difference: -0.474 +/- 1.087 ppm DATA CS_STAT_INFO CB RMS: 0.980 ppm Count: 2 Average Difference: 0.923 +/- 0.466 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 2 Average Difference: 0.308 +/- 0.257 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 124.455 -5.255 RESID 12 (A): HA 3.942 3.942 4.364 -0.422 RESID 12 (A): C 182.620 182.620 177.823 4.797 RESID 12 (A): CA 55.031 55.031 53.545 1.486 RESID 12 (A): CB 17.832 17.832 19.408 -1.576 RESID 12 (A): H 7.813 7.813 8.479 -0.666 RESID 16 (A): N 120.400 120.400 124.434 -4.034 RESID 16 (A): HA 4.174 4.174 3.985 0.189 RESID 16 (A): C 178.620 178.620 178.366 0.254 RESID 16 (A): CA 53.806 53.806 53.789 0.017 RESID 16 (A): CB 18.506 18.506 19.015 -0.509 RESID 16 (A): H 7.684 7.684 8.270 -0.586 N HA C CA CB H RESID 16 (A): -4.034 0.189 0.254 0.017 -0.509 -0.586 DATA CS_STAT_INFO N RMS: 4.684 ppm Count: 2 Average Difference: 4.645 +/- 0.863 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 2 Average Difference: 0.116 +/- 0.432 ppm DATA CS_STAT_INFO C RMS: 3.397 ppm Count: 2 Average Difference: -2.525 +/- 3.212 ppm DATA CS_STAT_INFO CA RMS: 1.051 ppm Count: 2 Average Difference: -0.752 +/- 1.038 ppm DATA CS_STAT_INFO CB RMS: 1.171 ppm Count: 2 Average Difference: 1.043 +/- 0.754 ppm DATA CS_STAT_INFO HN RMS: 0.627 ppm Count: 2 Average Difference: 0.626 +/- 0.056 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 12 (A): N 119.200 119.200 123.720 -4.520 RESID 12 (A): HA 3.942 3.942 4.028 -0.086 RESID 12 (A): C 182.620 182.620 177.390 5.230 RESID 12 (A): CA 55.031 55.031 53.742 1.289 RESID 12 (A): CB 17.832 17.832 19.020 -1.188 RESID 12 (A): H 7.813 7.813 8.172 -0.359 RESID 16 (A): N 120.400 120.400 123.878 -3.478 RESID 16 (A): HA 4.174 4.174 4.003 0.171 RESID 16 (A): C 178.620 178.620 177.980 0.640 RESID 16 (A): CA 53.806 53.806 53.921 -0.115 RESID 16 (A): CB 18.506 18.506 19.211 -0.705 RESID 16 (A): H 7.684 7.684 8.286 -0.602 N HA C CA CB H RESID 16 (A): -3.478 0.171 0.640 -0.115 -0.705 -0.602 DATA CS_STAT_INFO N RMS: 4.033 ppm Count: 2 Average Difference: 3.999 +/- 0.737 ppm DATA CS_STAT_INFO HA RMS: 0.135 ppm Count: 2 Average Difference: -0.042 +/- 0.181 ppm DATA CS_STAT_INFO C RMS: 3.726 ppm Count: 2 Average Difference: -2.935 +/- 3.246 ppm DATA CS_STAT_INFO CA RMS: 0.915 ppm Count: 2 Average Difference: -0.587 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 0.976 ppm Count: 2 Average Difference: 0.946 +/- 0.341 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 2 Average Difference: 0.480 +/- 0.171 ppm