For BMRB entry 25174: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.408 -2.856 RESID 4 (S): HA 4.369 4.369 4.320 0.049 RESID 4 (S): CA 58.608 58.608 60.355 -1.746 RESID 4 (S): CB 62.908 62.908 63.428 -0.520 RESID 4 (S): H 8.554 8.554 8.291 0.263 RESID 5 (D): N 121.374 121.374 123.726 -2.352 RESID 5 (D): HA 5.096 5.096 4.969 0.127 RESID 5 (D): CA 50.787 50.787 52.060 -1.273 RESID 5 (D): CB 40.748 40.748 40.964 -0.216 RESID 5 (D): H 7.937 7.937 7.714 0.223 RESID 6 (P): HA 4.320 4.320 4.323 -0.003 RESID 6 (P): CA 64.894 64.894 63.834 1.060 RESID 6 (P): CB 32.316 32.316 32.128 0.188 RESID 10 (Y): N 118.230 118.230 121.070 -2.840 RESID 10 (Y): HA 4.623 4.623 4.437 0.186 RESID 10 (Y): CA 56.261 56.261 58.164 -1.903 RESID 10 (Y): CB 38.916 38.916 39.147 -0.231 RESID 10 (Y): H 7.412 7.412 8.410 -0.998 RESID 11 (R): N 120.334 120.334 118.101 2.233 RESID 11 (R): HA 4.264 4.264 4.141 0.123 RESID 11 (R): CA 56.149 56.149 57.083 -0.934 RESID 11 (R): CB 30.598 30.598 30.119 0.479 RESID 11 (R): H 8.268 8.268 8.813 -0.545 RESID 12 (C): N 121.083 121.083 119.881 1.202 RESID 12 (C): HA 4.613 4.613 4.417 0.196 RESID 12 (C): CA 56.492 56.492 58.846 -2.354 RESID 12 (C): CB 43.258 43.258 24.447 18.811 RESID 12 (C): H 8.514 8.514 8.550 -0.036 N HA C CA CB H RESID 5 (D): -2.352 0.127 ----- -1.273 -0.216 0.223 RESID 6 (P): ----- -0.003 ----- 1.060 0.188 ----- RESID 10 (Y): -2.840 0.186 ----- -1.903 -0.231 -0.998 RESID 11 (R): 2.233 0.123 ----- -0.934 0.479 -0.545 RESID 12 (C): 1.202 0.196 ----- -2.354 18.811 -0.036 DATA CS_STAT_INFO N RMS: 2.374 ppm Count: 5 Average Difference: 0.923 +/- 2.446 ppm DATA CS_STAT_INFO HA RMS: 0.133 ppm Count: 6 Average Difference: -0.113 +/- 0.078 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.624 ppm Count: 6 Average Difference: 1.192 +/- 1.209 ppm DATA CS_STAT_INFO CB RMS: 7.687 ppm Count: 6 Average Difference: -3.085 +/- 7.712 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 5 Average Difference: 0.218 +/- 0.542 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 116.943 -2.391 RESID 4 (S): HA 4.369 4.369 4.434 -0.065 RESID 4 (S): CA 58.608 58.608 59.818 -1.210 RESID 4 (S): CB 62.908 62.908 63.634 -0.726 RESID 4 (S): H 8.554 8.554 8.300 0.254 RESID 5 (D): N 121.374 121.374 124.368 -2.994 RESID 5 (D): HA 5.096 5.096 4.838 0.258 RESID 5 (D): CA 50.787 50.787 52.633 -1.846 RESID 5 (D): CB 40.748 40.748 40.879 -0.131 RESID 5 (D): H 7.937 7.937 7.708 0.229 RESID 6 (P): HA 4.320 4.320 4.354 -0.034 RESID 6 (P): CA 64.894 64.894 63.890 1.004 RESID 6 (P): CB 32.316 32.316 32.282 0.034 RESID 10 (Y): N 118.230 118.230 119.771 -1.541 RESID 10 (Y): HA 4.623 4.623 4.444 0.179 RESID 10 (Y): CA 56.261 56.261 58.549 -2.288 RESID 10 (Y): CB 38.916 38.916 39.091 -0.175 RESID 10 (Y): H 7.412 7.412 8.411 -0.999 RESID 11 (R): N 120.334 120.334 118.723 1.611 RESID 11 (R): HA 4.264 4.264 4.062 0.202 RESID 11 (R): CA 56.149 56.149 58.358 -2.209 RESID 11 (R): CB 30.598 30.598 30.088 0.510 RESID 11 (R): H 8.268 8.268 8.960 -0.692 RESID 12 (C): N 121.083 121.083 117.409 3.674 RESID 12 (C): HA 4.613 4.613 4.375 0.238 RESID 12 (C): CA 56.492 56.492 58.989 -2.498 RESID 12 (C): CB 43.258 43.258 27.000 16.258 RESID 12 (C): H 8.514 8.514 8.457 0.057 N HA C CA CB H RESID 5 (D): -2.994 0.258 ----- -1.846 -0.131 0.229 RESID 6 (P): ----- -0.034 ----- 1.004 0.034 ----- RESID 10 (Y): -1.541 0.179 ----- -2.288 -0.175 -0.999 RESID 11 (R): 1.611 0.202 ----- -2.209 0.510 -0.692 RESID 12 (C): 3.674 0.238 ----- -2.498 16.258 0.057 DATA CS_STAT_INFO N RMS: 2.575 ppm Count: 5 Average Difference: 0.328 +/- 2.855 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 6 Average Difference: -0.130 +/- 0.142 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.925 ppm Count: 6 Average Difference: 1.508 +/- 1.311 ppm DATA CS_STAT_INFO CB RMS: 6.648 ppm Count: 6 Average Difference: -2.628 +/- 6.689 ppm DATA CS_STAT_INFO HN RMS: 0.565 ppm Count: 5 Average Difference: 0.230 +/- 0.577 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.961 -3.409 RESID 4 (S): HA 4.369 4.369 4.352 0.017 RESID 4 (S): CA 58.608 58.608 59.808 -1.200 RESID 4 (S): CB 62.908 62.908 63.099 -0.191 RESID 4 (S): H 8.554 8.554 8.353 0.201 RESID 5 (D): N 121.374 121.374 123.326 -1.952 RESID 5 (D): HA 5.096 5.096 4.984 0.112 RESID 5 (D): CA 50.787 50.787 51.854 -1.067 RESID 5 (D): CB 40.748 40.748 41.519 -0.771 RESID 5 (D): H 7.937 7.937 7.692 0.245 RESID 6 (P): HA 4.320 4.320 4.342 -0.022 RESID 6 (P): CA 64.894 64.894 63.743 1.151 RESID 6 (P): CB 32.316 32.316 32.372 -0.056 RESID 10 (Y): N 118.230 118.230 119.998 -1.768 RESID 10 (Y): HA 4.623 4.623 4.644 -0.021 RESID 10 (Y): CA 56.261 56.261 57.330 -1.069 RESID 10 (Y): CB 38.916 38.916 38.850 0.066 RESID 10 (Y): H 7.412 7.412 8.367 -0.955 RESID 11 (R): N 120.334 120.334 120.816 -0.482 RESID 11 (R): HA 4.264 4.264 4.270 -0.006 RESID 11 (R): CA 56.149 56.149 56.673 -0.524 RESID 11 (R): CB 30.598 30.598 30.145 0.453 RESID 11 (R): H 8.268 8.268 8.377 -0.109 RESID 12 (C): N 121.083 121.083 125.291 -4.208 RESID 12 (C): HA 4.613 4.613 4.748 -0.135 RESID 12 (C): CA 56.492 56.492 58.647 -2.155 RESID 12 (C): CB 43.258 43.258 27.116 16.142 RESID 12 (C): H 8.514 8.514 8.627 -0.113 N HA C CA CB H RESID 5 (D): -1.952 0.112 ----- -1.067 -0.771 0.245 RESID 6 (P): ----- -0.022 ----- 1.151 -0.056 ----- RESID 10 (Y): -1.768 -0.021 ----- -1.069 0.066 -0.955 RESID 11 (R): -0.482 -0.006 ----- -0.524 0.453 -0.109 RESID 12 (C): -4.208 -0.135 ----- -2.155 16.142 -0.113 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 5 Average Difference: 2.364 +/- 1.463 ppm DATA CS_STAT_INFO HA RMS: 0.073 ppm Count: 6 Average Difference: 0.009 +/- 0.079 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.289 ppm Count: 6 Average Difference: 0.811 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 6.600 ppm Count: 6 Average Difference: -2.607 +/- 6.643 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 5 Average Difference: 0.146 +/- 0.483 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.309 -2.757 RESID 4 (S): HA 4.369 4.369 4.374 -0.005 RESID 4 (S): CA 58.608 58.608 60.099 -1.491 RESID 4 (S): CB 62.908 62.908 63.316 -0.408 RESID 4 (S): H 8.554 8.554 8.279 0.275 RESID 5 (D): N 121.374 121.374 123.132 -1.758 RESID 5 (D): HA 5.096 5.096 4.886 0.210 RESID 5 (D): CA 50.787 50.787 52.158 -1.371 RESID 5 (D): CB 40.748 40.748 41.196 -0.448 RESID 5 (D): H 7.937 7.937 7.786 0.151 RESID 6 (P): HA 4.320 4.320 4.337 -0.017 RESID 6 (P): CA 64.894 64.894 63.833 1.061 RESID 6 (P): CB 32.316 32.316 32.330 -0.014 RESID 10 (Y): N 118.230 118.230 120.716 -2.486 RESID 10 (Y): HA 4.623 4.623 4.516 0.107 RESID 10 (Y): CA 56.261 56.261 57.411 -1.150 RESID 10 (Y): CB 38.916 38.916 39.289 -0.373 RESID 10 (Y): H 7.412 7.412 8.333 -0.921 RESID 11 (R): N 120.334 120.334 119.225 1.109 RESID 11 (R): HA 4.264 4.264 4.143 0.121 RESID 11 (R): CA 56.149 56.149 58.092 -1.943 RESID 11 (R): CB 30.598 30.598 29.617 0.981 RESID 11 (R): H 8.268 8.268 9.082 -0.814 RESID 12 (C): N 121.083 121.083 117.265 3.818 RESID 12 (C): HA 4.613 4.613 4.326 0.287 RESID 12 (C): CA 56.492 56.492 60.351 -3.859 RESID 12 (C): CB 43.258 43.258 26.938 16.320 RESID 12 (C): H 8.514 8.514 8.658 -0.144 N HA C CA CB H RESID 5 (D): -1.758 0.210 ----- -1.371 -0.448 0.151 RESID 6 (P): ----- -0.017 ----- 1.061 -0.014 ----- RESID 10 (Y): -2.486 0.107 ----- -1.150 -0.373 -0.921 RESID 11 (R): 1.109 0.121 ----- -1.943 0.981 -0.814 RESID 12 (C): 3.818 0.287 ----- -3.859 16.320 -0.144 DATA CS_STAT_INFO N RMS: 2.557 ppm Count: 5 Average Difference: 0.415 +/- 2.820 ppm DATA CS_STAT_INFO HA RMS: 0.160 ppm Count: 6 Average Difference: -0.117 +/- 0.119 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.050 ppm Count: 6 Average Difference: 1.459 +/- 1.578 ppm DATA CS_STAT_INFO CB RMS: 6.681 ppm Count: 6 Average Difference: -2.676 +/- 6.706 ppm DATA CS_STAT_INFO HN RMS: 0.571 ppm Count: 5 Average Difference: 0.291 +/- 0.550 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.883 -3.331 RESID 4 (S): HA 4.369 4.369 4.314 0.055 RESID 4 (S): CA 58.608 58.608 59.954 -1.346 RESID 4 (S): CB 62.908 62.908 63.283 -0.375 RESID 4 (S): H 8.554 8.554 8.350 0.204 RESID 5 (D): N 121.374 121.374 123.541 -2.167 RESID 5 (D): HA 5.096 5.096 5.009 0.087 RESID 5 (D): CA 50.787 50.787 51.691 -0.904 RESID 5 (D): CB 40.748 40.748 41.282 -0.534 RESID 5 (D): H 7.937 7.937 7.705 0.232 RESID 6 (P): HA 4.320 4.320 4.319 0.001 RESID 6 (P): CA 64.894 64.894 63.785 1.109 RESID 6 (P): CB 32.316 32.316 32.380 -0.064 RESID 10 (Y): N 118.230 118.230 119.823 -1.593 RESID 10 (Y): HA 4.623 4.623 4.660 -0.037 RESID 10 (Y): CA 56.261 56.261 57.343 -1.082 RESID 10 (Y): CB 38.916 38.916 38.724 0.192 RESID 10 (Y): H 7.412 7.412 8.218 -0.806 RESID 11 (R): N 120.334 120.334 121.228 -0.894 RESID 11 (R): HA 4.264 4.264 4.262 0.002 RESID 11 (R): CA 56.149 56.149 57.136 -0.987 RESID 11 (R): CB 30.598 30.598 30.201 0.397 RESID 11 (R): H 8.268 8.268 8.566 -0.298 RESID 12 (C): N 121.083 121.083 121.016 0.067 RESID 12 (C): HA 4.613 4.613 4.569 0.044 RESID 12 (C): CA 56.492 56.492 59.254 -2.762 RESID 12 (C): CB 43.258 43.258 27.804 15.454 RESID 12 (C): H 8.514 8.514 8.533 -0.019 N HA C CA CB H RESID 5 (D): -2.167 0.087 ----- -0.904 -0.534 0.232 RESID 6 (P): ----- 0.001 ----- 1.109 -0.064 ----- RESID 10 (Y): -1.593 -0.037 ----- -1.082 0.192 -0.806 RESID 11 (R): -0.894 0.002 ----- -0.987 0.397 -0.298 RESID 12 (C): 0.067 0.044 ----- -2.762 15.454 -0.019 DATA CS_STAT_INFO N RMS: 1.956 ppm Count: 5 Average Difference: 1.584 +/- 1.284 ppm DATA CS_STAT_INFO HA RMS: 0.048 ppm Count: 6 Average Difference: -0.025 +/- 0.045 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.507 ppm Count: 6 Average Difference: 0.995 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 6.317 ppm Count: 6 Average Difference: -2.512 +/- 6.350 ppm DATA CS_STAT_INFO HN RMS: 0.408 ppm Count: 5 Average Difference: 0.137 +/- 0.430 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.321 -2.769 RESID 4 (S): HA 4.369 4.369 4.386 -0.017 RESID 4 (S): CA 58.608 58.608 59.529 -0.921 RESID 4 (S): CB 62.908 62.908 63.705 -0.797 RESID 4 (S): H 8.554 8.554 8.315 0.239 RESID 5 (D): N 121.374 121.374 124.479 -3.105 RESID 5 (D): HA 5.096 5.096 4.914 0.182 RESID 5 (D): CA 50.787 50.787 52.977 -2.191 RESID 5 (D): CB 40.748 40.748 41.234 -0.486 RESID 5 (D): H 7.937 7.937 7.683 0.254 RESID 6 (P): HA 4.320 4.320 4.292 0.028 RESID 6 (P): CA 64.894 64.894 64.178 0.716 RESID 6 (P): CB 32.316 32.316 32.166 0.150 RESID 10 (Y): N 118.230 118.230 120.110 -1.880 RESID 10 (Y): HA 4.623 4.623 4.685 -0.062 RESID 10 (Y): CA 56.261 56.261 56.881 -0.620 RESID 10 (Y): CB 38.916 38.916 39.804 -0.888 RESID 10 (Y): H 7.412 7.412 8.399 -0.987 RESID 11 (R): N 120.334 120.334 121.729 -1.395 RESID 11 (R): HA 4.264 4.264 4.155 0.109 RESID 11 (R): CA 56.149 56.149 57.537 -1.388 RESID 11 (R): CB 30.598 30.598 30.584 0.014 RESID 11 (R): H 8.268 8.268 8.750 -0.482 RESID 12 (C): N 121.083 121.083 120.445 0.638 RESID 12 (C): HA 4.613 4.613 4.561 0.052 RESID 12 (C): CA 56.492 56.492 59.472 -2.981 RESID 12 (C): CB 43.258 43.258 27.771 15.487 RESID 12 (C): H 8.514 8.514 8.656 -0.142 N HA C CA CB H RESID 5 (D): -3.105 0.182 ----- -2.191 -0.486 0.254 RESID 6 (P): ----- 0.028 ----- 0.716 0.150 ----- RESID 10 (Y): -1.880 -0.062 ----- -0.620 -0.888 -0.987 RESID 11 (R): -1.395 0.109 ----- -1.388 0.014 -0.482 RESID 12 (C): 0.638 0.052 ----- -2.981 15.487 -0.142 DATA CS_STAT_INFO N RMS: 2.154 ppm Count: 5 Average Difference: 1.702 +/- 1.476 ppm DATA CS_STAT_INFO HA RMS: 0.094 ppm Count: 6 Average Difference: -0.049 +/- 0.088 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.701 ppm Count: 6 Average Difference: 1.231 +/- 1.286 ppm DATA CS_STAT_INFO CB RMS: 6.345 ppm Count: 6 Average Difference: -2.247 +/- 6.500 ppm DATA CS_STAT_INFO HN RMS: 0.519 ppm Count: 5 Average Difference: 0.224 +/- 0.524 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 114.951 -0.399 RESID 4 (S): HA 4.369 4.369 4.594 -0.225 RESID 4 (S): CA 58.608 58.608 58.338 0.270 RESID 4 (S): CB 62.908 62.908 65.371 -2.463 RESID 4 (S): H 8.554 8.554 8.224 0.330 RESID 5 (D): N 121.374 121.374 126.402 -5.028 RESID 5 (D): HA 5.096 5.096 4.952 0.144 RESID 5 (D): CA 50.787 50.787 53.361 -2.574 RESID 5 (D): CB 40.748 40.748 41.104 -0.356 RESID 5 (D): H 7.937 7.937 7.683 0.254 RESID 6 (P): HA 4.320 4.320 4.329 -0.009 RESID 6 (P): CA 64.894 64.894 63.858 1.036 RESID 6 (P): CB 32.316 32.316 32.213 0.103 RESID 10 (Y): N 118.230 118.230 119.784 -1.554 RESID 10 (Y): HA 4.623 4.623 4.810 -0.187 RESID 10 (Y): CA 56.261 56.261 56.673 -0.412 RESID 10 (Y): CB 38.916 38.916 40.313 -1.397 RESID 10 (Y): H 7.412 7.412 8.261 -0.849 RESID 11 (R): N 120.334 120.334 120.910 -0.576 RESID 11 (R): HA 4.264 4.264 4.261 0.003 RESID 11 (R): CA 56.149 56.149 56.814 -0.665 RESID 11 (R): CB 30.598 30.598 30.686 -0.088 RESID 11 (R): H 8.268 8.268 8.741 -0.473 RESID 12 (C): N 121.083 121.083 123.965 -2.882 RESID 12 (C): HA 4.613 4.613 4.341 0.272 RESID 12 (C): CA 56.492 56.492 60.224 -3.732 RESID 12 (C): CB 43.258 43.258 27.277 15.981 RESID 12 (C): H 8.514 8.514 8.902 -0.388 N HA C CA CB H RESID 5 (D): -5.028 0.144 ----- -2.574 -0.356 0.254 RESID 6 (P): ----- -0.009 ----- 1.036 0.103 ----- RESID 10 (Y): -1.554 -0.187 ----- -0.412 -1.397 -0.849 RESID 11 (R): -0.576 0.003 ----- -0.665 -0.088 -0.473 RESID 12 (C): -2.882 0.272 ----- -3.732 15.981 -0.388 DATA CS_STAT_INFO N RMS: 2.702 ppm Count: 5 Average Difference: 2.088 +/- 1.917 ppm DATA CS_STAT_INFO HA RMS: 0.173 ppm Count: 6 Average Difference: 0.000 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.928 ppm Count: 6 Average Difference: 1.013 +/- 1.798 ppm DATA CS_STAT_INFO CB RMS: 6.628 ppm Count: 6 Average Difference: -1.963 +/- 6.934 ppm DATA CS_STAT_INFO HN RMS: 0.504 ppm Count: 5 Average Difference: 0.225 +/- 0.504 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.393 -2.841 RESID 4 (S): HA 4.369 4.369 4.402 -0.033 RESID 4 (S): CA 58.608 58.608 59.508 -0.900 RESID 4 (S): CB 62.908 62.908 63.902 -0.994 RESID 4 (S): H 8.554 8.554 8.268 0.286 RESID 5 (D): N 121.374 121.374 124.610 -3.236 RESID 5 (D): HA 5.096 5.096 4.903 0.193 RESID 5 (D): CA 50.787 50.787 52.938 -2.151 RESID 5 (D): CB 40.748 40.748 41.216 -0.468 RESID 5 (D): H 7.937 7.937 7.669 0.268 RESID 6 (P): HA 4.320 4.320 4.287 0.033 RESID 6 (P): CA 64.894 64.894 64.153 0.741 RESID 6 (P): CB 32.316 32.316 32.167 0.149 RESID 10 (Y): N 118.230 118.230 120.132 -1.902 RESID 10 (Y): HA 4.623 4.623 4.700 -0.077 RESID 10 (Y): CA 56.261 56.261 56.888 -0.627 RESID 10 (Y): CB 38.916 38.916 39.983 -1.067 RESID 10 (Y): H 7.412 7.412 8.403 -0.991 RESID 11 (R): N 120.334 120.334 122.168 -1.834 RESID 11 (R): HA 4.264 4.264 4.172 0.092 RESID 11 (R): CA 56.149 56.149 57.513 -1.364 RESID 11 (R): CB 30.598 30.598 30.384 0.214 RESID 11 (R): H 8.268 8.268 8.655 -0.387 RESID 12 (C): N 121.083 121.083 120.322 0.761 RESID 12 (C): HA 4.613 4.613 4.562 0.051 RESID 12 (C): CA 56.492 56.492 59.344 -2.852 RESID 12 (C): CB 43.258 43.258 28.449 14.809 RESID 12 (C): H 8.514 8.514 8.715 -0.201 N HA C CA CB H RESID 5 (D): -3.236 0.193 ----- -2.151 -0.468 0.268 RESID 6 (P): ----- 0.033 ----- 0.741 0.149 ----- RESID 10 (Y): -1.902 -0.077 ----- -0.627 -1.067 -0.991 RESID 11 (R): -1.834 0.092 ----- -1.364 0.214 -0.387 RESID 12 (C): 0.761 0.051 ----- -2.852 14.809 -0.201 DATA CS_STAT_INFO N RMS: 2.285 ppm Count: 5 Average Difference: 1.810 +/- 1.558 ppm DATA CS_STAT_INFO HA RMS: 0.097 ppm Count: 6 Average Difference: -0.043 +/- 0.095 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.652 ppm Count: 6 Average Difference: 1.192 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 6.079 ppm Count: 6 Average Difference: -2.107 +/- 6.246 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 5 Average Difference: 0.205 +/- 0.528 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 118.539 -3.987 RESID 4 (S): HA 4.369 4.369 4.272 0.097 RESID 4 (S): CA 58.608 58.608 60.403 -1.795 RESID 4 (S): CB 62.908 62.908 63.354 -0.446 RESID 4 (S): H 8.554 8.554 8.369 0.185 RESID 5 (D): N 121.374 121.374 121.532 -0.158 RESID 5 (D): HA 5.096 5.096 4.830 0.266 RESID 5 (D): CA 50.787 50.787 52.940 -2.153 RESID 5 (D): CB 40.748 40.748 41.282 -0.534 RESID 5 (D): H 7.937 7.937 7.479 0.458 RESID 6 (P): HA 4.320 4.320 4.241 0.079 RESID 6 (P): CA 64.894 64.894 64.235 0.659 RESID 6 (P): CB 32.316 32.316 32.197 0.119 RESID 10 (Y): N 118.230 118.230 120.495 -2.265 RESID 10 (Y): HA 4.623 4.623 4.231 0.392 RESID 10 (Y): CA 56.261 56.261 60.285 -4.024 RESID 10 (Y): CB 38.916 38.916 37.631 1.285 RESID 10 (Y): H 7.412 7.412 7.922 -0.510 RESID 11 (R): N 120.334 120.334 117.391 2.943 RESID 11 (R): HA 4.264 4.264 4.161 0.103 RESID 11 (R): CA 56.149 56.149 58.537 -2.388 RESID 11 (R): CB 30.598 30.598 29.893 0.705 RESID 11 (R): H 8.268 8.268 8.518 -0.250 RESID 12 (C): N 121.083 121.083 115.828 5.255 RESID 12 (C): HA 4.613 4.613 4.604 0.009 RESID 12 (C): CA 56.492 56.492 59.860 -3.368 RESID 12 (C): CB 43.258 43.258 28.023 15.235 RESID 12 (C): H 8.514 8.514 8.141 0.373 N HA C CA CB H RESID 5 (D): -0.158 0.266 ----- -2.153 -0.534 0.458 RESID 6 (P): ----- 0.079 ----- 0.659 0.119 ----- RESID 10 (Y): -2.265 0.392 ----- -4.024 1.285 -0.510 RESID 11 (R): 2.943 0.103 ----- -2.388 0.705 -0.250 RESID 12 (C): 5.255 0.009 ----- -3.368 15.235 0.373 DATA CS_STAT_INFO N RMS: 3.386 ppm Count: 5 Average Difference: -0.358 +/- 3.765 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 6 Average Difference: -0.158 +/- 0.143 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.631 ppm Count: 6 Average Difference: 2.178 +/- 1.616 ppm DATA CS_STAT_INFO CB RMS: 6.255 ppm Count: 6 Average Difference: -2.727 +/- 6.167 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 5 Average Difference: -0.051 +/- 0.416 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 116.471 -1.919 RESID 4 (S): HA 4.369 4.369 4.406 -0.037 RESID 4 (S): CA 58.608 58.608 59.511 -0.903 RESID 4 (S): CB 62.908 62.908 63.929 -1.021 RESID 4 (S): H 8.554 8.554 8.249 0.305 RESID 5 (D): N 121.374 121.374 125.177 -3.803 RESID 5 (D): HA 5.096 5.096 4.916 0.180 RESID 5 (D): CA 50.787 50.787 52.441 -1.654 RESID 5 (D): CB 40.748 40.748 40.548 0.200 RESID 5 (D): H 7.937 7.937 7.677 0.260 RESID 6 (P): HA 4.320 4.320 4.276 0.044 RESID 6 (P): CA 64.894 64.894 64.154 0.740 RESID 6 (P): CB 32.316 32.316 32.156 0.160 RESID 10 (Y): N 118.230 118.230 120.194 -1.964 RESID 10 (Y): HA 4.623 4.623 4.549 0.074 RESID 10 (Y): CA 56.261 56.261 56.548 -0.287 RESID 10 (Y): CB 38.916 38.916 39.252 -0.336 RESID 10 (Y): H 7.412 7.412 8.335 -0.923 RESID 11 (R): N 120.334 120.334 119.991 0.343 RESID 11 (R): HA 4.264 4.264 4.057 0.207 RESID 11 (R): CA 56.149 56.149 58.641 -2.491 RESID 11 (R): CB 30.598 30.598 29.884 0.714 RESID 11 (R): H 8.268 8.268 8.822 -0.555 RESID 12 (C): N 121.083 121.083 115.852 5.231 RESID 12 (C): HA 4.613 4.613 4.351 0.262 RESID 12 (C): CA 56.492 56.492 59.488 -2.996 RESID 12 (C): CB 43.258 43.258 26.481 16.777 RESID 12 (C): H 8.514 8.514 8.458 0.056 N HA C CA CB H RESID 5 (D): -3.803 0.180 ----- -1.654 0.200 0.260 RESID 6 (P): ----- 0.044 ----- 0.740 0.160 ----- RESID 10 (Y): -1.964 0.074 ----- -0.287 -0.336 -0.923 RESID 11 (R): 0.343 0.207 ----- -2.491 0.714 -0.555 RESID 12 (C): 5.231 0.262 ----- -2.996 16.777 0.056 DATA CS_STAT_INFO N RMS: 3.146 ppm Count: 5 Average Difference: 0.422 +/- 3.485 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 6 Average Difference: -0.122 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.797 ppm Count: 6 Average Difference: 1.265 +/- 1.397 ppm DATA CS_STAT_INFO CB RMS: 6.870 ppm Count: 6 Average Difference: -2.749 +/- 6.897 ppm DATA CS_STAT_INFO HN RMS: 0.515 ppm Count: 5 Average Difference: 0.171 +/- 0.543 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.895 -3.343 RESID 4 (S): HA 4.369 4.369 4.364 0.005 RESID 4 (S): CA 58.608 58.608 60.110 -1.502 RESID 4 (S): CB 62.908 62.908 63.334 -0.425 RESID 4 (S): H 8.554 8.554 8.389 0.165 RESID 5 (D): N 121.374 121.374 121.854 -0.480 RESID 5 (D): HA 5.096 5.096 4.877 0.219 RESID 5 (D): CA 50.787 50.787 52.541 -1.754 RESID 5 (D): CB 40.748 40.748 41.090 -0.341 RESID 5 (D): H 7.937 7.937 7.962 -0.025 RESID 6 (P): HA 4.320 4.320 4.292 0.028 RESID 6 (P): CA 64.894 64.894 64.132 0.762 RESID 6 (P): CB 32.316 32.316 32.177 0.139 RESID 10 (Y): N 118.230 118.230 119.870 -1.640 RESID 10 (Y): HA 4.623 4.623 4.697 -0.074 RESID 10 (Y): CA 56.261 56.261 56.988 -0.727 RESID 10 (Y): CB 38.916 38.916 39.708 -0.792 RESID 10 (Y): H 7.412 7.412 8.475 -1.063 RESID 11 (R): N 120.334 120.334 121.565 -1.231 RESID 11 (R): HA 4.264 4.264 4.074 0.190 RESID 11 (R): CA 56.149 56.149 57.843 -1.694 RESID 11 (R): CB 30.598 30.598 30.350 0.248 RESID 11 (R): H 8.268 8.268 8.700 -0.432 RESID 12 (C): N 121.083 121.083 119.887 1.196 RESID 12 (C): HA 4.613 4.613 4.510 0.103 RESID 12 (C): CA 56.492 56.492 59.529 -3.037 RESID 12 (C): CB 43.258 43.258 27.956 15.302 RESID 12 (C): H 8.514 8.514 8.721 -0.207 N HA C CA CB H RESID 5 (D): -0.480 0.219 ----- -1.754 -0.341 -0.025 RESID 6 (P): ----- 0.028 ----- 0.762 0.139 ----- RESID 10 (Y): -1.640 -0.074 ----- -0.727 -0.792 -1.063 RESID 11 (R): -1.231 0.190 ----- -1.694 0.248 -0.432 RESID 12 (C): 1.196 0.103 ----- -3.037 15.302 -0.207 DATA CS_STAT_INFO N RMS: 1.846 ppm Count: 5 Average Difference: 1.100 +/- 1.658 ppm DATA CS_STAT_INFO HA RMS: 0.130 ppm Count: 6 Average Difference: -0.078 +/- 0.113 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.758 ppm Count: 6 Average Difference: 1.325 +/- 1.265 ppm DATA CS_STAT_INFO CB RMS: 6.261 ppm Count: 6 Average Difference: -2.355 +/- 6.354 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 5 Average Difference: 0.312 +/- 0.474 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.370 -2.818 RESID 4 (S): HA 4.369 4.369 4.449 -0.080 RESID 4 (S): CA 58.608 58.608 59.169 -0.561 RESID 4 (S): CB 62.908 62.908 63.419 -0.511 RESID 4 (S): H 8.554 8.554 8.281 0.273 RESID 5 (D): N 121.374 121.374 124.190 -2.816 RESID 5 (D): HA 5.096 5.096 4.820 0.276 RESID 5 (D): CA 50.787 50.787 52.516 -1.729 RESID 5 (D): CB 40.748 40.748 41.116 -0.368 RESID 5 (D): H 7.937 7.937 7.914 0.023 RESID 6 (P): HA 4.320 4.320 4.201 0.119 RESID 6 (P): CA 64.894 64.894 64.079 0.815 RESID 6 (P): CB 32.316 32.316 32.335 -0.019 RESID 10 (Y): N 118.230 118.230 118.997 -0.767 RESID 10 (Y): HA 4.623 4.623 4.669 -0.046 RESID 10 (Y): CA 56.261 56.261 58.187 -1.926 RESID 10 (Y): CB 38.916 38.916 39.121 -0.205 RESID 10 (Y): H 7.412 7.412 8.093 -0.681 RESID 11 (R): N 120.334 120.334 119.128 1.206 RESID 11 (R): HA 4.264 4.264 4.761 -0.497 RESID 11 (R): CA 56.149 56.149 55.593 0.555 RESID 11 (R): CB 30.598 30.598 32.907 -2.308 RESID 11 (R): H 8.268 8.268 7.906 0.362 RESID 12 (C): N 121.083 121.083 119.483 1.600 RESID 12 (C): HA 4.613 4.613 4.778 -0.165 RESID 12 (C): CA 56.492 56.492 59.512 -3.020 RESID 12 (C): CB 43.258 43.258 29.060 14.198 RESID 12 (C): H 8.514 8.514 8.833 -0.319 N HA C CA CB H RESID 5 (D): -2.816 0.276 ----- -1.729 -0.368 0.023 RESID 6 (P): ----- 0.119 ----- 0.815 -0.019 ----- RESID 10 (Y): -0.767 -0.046 ----- -1.926 -0.205 -0.681 RESID 11 (R): 1.206 -0.497 ----- 0.555 -2.308 0.362 RESID 12 (C): 1.600 -0.165 ----- -3.020 14.198 -0.319 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 5 Average Difference: 0.719 +/- 2.115 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 6 Average Difference: 0.065 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.689 ppm Count: 6 Average Difference: 0.978 +/- 1.508 ppm DATA CS_STAT_INFO CB RMS: 5.879 ppm Count: 6 Average Difference: -1.798 +/- 6.131 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 5 Average Difference: 0.068 +/- 0.432 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 118.049 -3.497 RESID 4 (S): HA 4.369 4.369 4.347 0.022 RESID 4 (S): CA 58.608 58.608 59.978 -1.370 RESID 4 (S): CB 62.908 62.908 63.191 -0.283 RESID 4 (S): H 8.554 8.554 8.261 0.293 RESID 5 (D): N 121.374 121.374 123.414 -2.040 RESID 5 (D): HA 5.096 5.096 5.006 0.090 RESID 5 (D): CA 50.787 50.787 51.846 -1.059 RESID 5 (D): CB 40.748 40.748 41.436 -0.688 RESID 5 (D): H 7.937 7.937 7.768 0.169 RESID 6 (P): HA 4.320 4.320 4.363 -0.043 RESID 6 (P): CA 64.894 64.894 63.755 1.139 RESID 6 (P): CB 32.316 32.316 32.362 -0.046 RESID 10 (Y): N 118.230 118.230 120.781 -2.551 RESID 10 (Y): HA 4.623 4.623 4.807 -0.184 RESID 10 (Y): CA 56.261 56.261 56.385 -0.124 RESID 10 (Y): CB 38.916 38.916 39.731 -0.815 RESID 10 (Y): H 7.412 7.412 8.192 -0.780 RESID 11 (R): N 120.334 120.334 120.739 -0.405 RESID 11 (R): HA 4.264 4.264 4.265 -0.001 RESID 11 (R): CA 56.149 56.149 56.655 -0.506 RESID 11 (R): CB 30.598 30.598 30.404 0.194 RESID 11 (R): H 8.268 8.268 8.480 -0.212 RESID 12 (C): N 121.083 121.083 124.486 -3.403 RESID 12 (C): HA 4.613 4.613 4.768 -0.155 RESID 12 (C): CA 56.492 56.492 58.473 -1.981 RESID 12 (C): CB 43.258 43.258 27.315 15.943 RESID 12 (C): H 8.514 8.514 8.576 -0.062 N HA C CA CB H RESID 5 (D): -2.040 0.090 ----- -1.059 -0.688 0.169 RESID 6 (P): ----- -0.043 ----- 1.139 -0.046 ----- RESID 10 (Y): -2.551 -0.184 ----- -0.124 -0.815 -0.780 RESID 11 (R): -0.405 -0.001 ----- -0.506 0.194 -0.212 RESID 12 (C): -3.403 -0.155 ----- -1.981 15.943 -0.062 DATA CS_STAT_INFO N RMS: 2.632 ppm Count: 5 Average Difference: 2.379 +/- 1.259 ppm DATA CS_STAT_INFO HA RMS: 0.107 ppm Count: 6 Average Difference: 0.045 +/- 0.106 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.190 ppm Count: 6 Average Difference: 0.650 +/- 1.091 ppm DATA CS_STAT_INFO CB RMS: 6.525 ppm Count: 6 Average Difference: -2.384 +/- 6.653 ppm DATA CS_STAT_INFO HN RMS: 0.393 ppm Count: 5 Average Difference: 0.118 +/- 0.419 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 118.001 -3.449 RESID 4 (S): HA 4.369 4.369 4.268 0.101 RESID 4 (S): CA 58.608 58.608 60.166 -1.558 RESID 4 (S): CB 62.908 62.908 63.599 -0.691 RESID 4 (S): H 8.554 8.554 8.213 0.341 RESID 5 (D): N 121.374 121.374 122.351 -0.977 RESID 5 (D): HA 5.096 5.096 4.894 0.202 RESID 5 (D): CA 50.787 50.787 52.708 -1.921 RESID 5 (D): CB 40.748 40.748 40.734 0.014 RESID 5 (D): H 7.937 7.937 7.617 0.320 RESID 6 (P): HA 4.320 4.320 3.998 0.322 RESID 6 (P): CA 64.894 64.894 64.397 0.497 RESID 6 (P): CB 32.316 32.316 31.915 0.401 RESID 10 (Y): N 118.230 118.230 119.451 -1.221 RESID 10 (Y): HA 4.623 4.623 4.534 0.089 RESID 10 (Y): CA 56.261 56.261 58.648 -2.387 RESID 10 (Y): CB 38.916 38.916 38.923 -0.007 RESID 10 (Y): H 7.412 7.412 8.406 -0.994 RESID 11 (R): N 120.334 120.334 118.576 1.758 RESID 11 (R): HA 4.264 4.264 4.447 -0.183 RESID 11 (R): CA 56.149 56.149 56.202 -0.053 RESID 11 (R): CB 30.598 30.598 30.636 -0.038 RESID 11 (R): H 8.268 8.268 8.175 0.093 RESID 12 (C): N 121.083 121.083 118.084 2.999 RESID 12 (C): HA 4.613 4.613 4.692 -0.079 RESID 12 (C): CA 56.492 56.492 57.623 -1.131 RESID 12 (C): CB 43.258 43.258 25.372 17.886 RESID 12 (C): H 8.514 8.514 8.130 0.384 N HA C CA CB H RESID 5 (D): -0.977 0.202 ----- -1.921 0.014 0.320 RESID 6 (P): ----- 0.322 ----- 0.497 0.401 ----- RESID 10 (Y): -1.221 0.089 ----- -2.387 -0.007 -0.994 RESID 11 (R): 1.758 -0.183 ----- -0.053 -0.038 0.093 RESID 12 (C): 2.999 -0.079 ----- -1.131 17.886 0.384 DATA CS_STAT_INFO N RMS: 2.299 ppm Count: 5 Average Difference: 0.178 +/- 2.563 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 6 Average Difference: -0.075 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.491 ppm Count: 6 Average Difference: 1.092 +/- 1.112 ppm DATA CS_STAT_INFO CB RMS: 7.309 ppm Count: 6 Average Difference: -2.927 +/- 7.337 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 5 Average Difference: -0.029 +/- 0.583 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.029 -2.477 RESID 4 (S): HA 4.369 4.369 4.381 -0.012 RESID 4 (S): CA 58.608 58.608 59.634 -1.026 RESID 4 (S): CB 62.908 62.908 63.607 -0.699 RESID 4 (S): H 8.554 8.554 8.307 0.247 RESID 5 (D): N 121.374 121.374 125.133 -3.759 RESID 5 (D): HA 5.096 5.096 4.965 0.131 RESID 5 (D): CA 50.787 50.787 52.926 -2.139 RESID 5 (D): CB 40.748 40.748 41.239 -0.491 RESID 5 (D): H 7.937 7.937 7.657 0.280 RESID 6 (P): HA 4.320 4.320 4.337 -0.017 RESID 6 (P): CA 64.894 64.894 64.125 0.769 RESID 6 (P): CB 32.316 32.316 32.386 -0.070 RESID 10 (Y): N 118.230 118.230 119.954 -1.724 RESID 10 (Y): HA 4.623 4.623 4.389 0.234 RESID 10 (Y): CA 56.261 56.261 59.195 -2.934 RESID 10 (Y): CB 38.916 38.916 38.753 0.163 RESID 10 (Y): H 7.412 7.412 8.536 -1.124 RESID 11 (R): N 120.334 120.334 117.084 3.250 RESID 11 (R): HA 4.264 4.264 4.343 -0.079 RESID 11 (R): CA 56.149 56.149 56.200 -0.051 RESID 11 (R): CB 30.598 30.598 29.634 0.964 RESID 11 (R): H 8.268 8.268 8.643 -0.374 RESID 12 (C): N 121.083 121.083 119.086 1.997 RESID 12 (C): HA 4.613 4.613 4.302 0.311 RESID 12 (C): CA 56.492 56.492 60.472 -3.980 RESID 12 (C): CB 43.258 43.258 26.982 16.276 RESID 12 (C): H 8.514 8.514 8.355 0.159 N HA C CA CB H RESID 5 (D): -3.759 0.131 ----- -2.139 -0.491 0.280 RESID 6 (P): ----- -0.017 ----- 0.769 -0.070 ----- RESID 10 (Y): -1.724 0.234 ----- -2.934 0.163 -1.124 RESID 11 (R): 3.250 -0.079 ----- -0.051 0.964 -0.374 RESID 12 (C): 1.997 0.311 ----- -3.980 16.276 0.159 DATA CS_STAT_INFO N RMS: 2.749 ppm Count: 5 Average Difference: 0.543 +/- 3.013 ppm DATA CS_STAT_INFO HA RMS: 0.171 ppm Count: 6 Average Difference: -0.095 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.261 ppm Count: 6 Average Difference: 1.560 +/- 1.793 ppm DATA CS_STAT_INFO CB RMS: 6.666 ppm Count: 6 Average Difference: -2.690 +/- 6.681 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 5 Average Difference: 0.163 +/- 0.599 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.211 -2.659 RESID 4 (S): HA 4.369 4.369 4.328 0.041 RESID 4 (S): CA 58.608 58.608 59.871 -1.263 RESID 4 (S): CB 62.908 62.908 63.191 -0.284 RESID 4 (S): H 8.554 8.554 8.184 0.370 RESID 5 (D): N 121.374 121.374 118.560 2.814 RESID 5 (D): HA 5.096 5.096 4.951 0.145 RESID 5 (D): CA 50.787 50.787 51.576 -0.789 RESID 5 (D): CB 40.748 40.748 41.443 -0.695 RESID 5 (D): H 7.937 7.937 7.664 0.273 RESID 6 (P): HA 4.320 4.320 4.173 0.147 RESID 6 (P): CA 64.894 64.894 64.076 0.817 RESID 6 (P): CB 32.316 32.316 32.016 0.300 RESID 10 (Y): N 118.230 118.230 122.623 -4.393 RESID 10 (Y): HA 4.623 4.623 4.283 0.340 RESID 10 (Y): CA 56.261 56.261 59.604 -3.343 RESID 10 (Y): CB 38.916 38.916 37.768 1.148 RESID 10 (Y): H 7.412 7.412 7.540 -0.128 RESID 11 (R): N 120.334 120.334 120.263 0.071 RESID 11 (R): HA 4.264 4.264 4.027 0.237 RESID 11 (R): CA 56.149 56.149 58.818 -2.669 RESID 11 (R): CB 30.598 30.598 29.551 1.047 RESID 11 (R): H 8.268 8.268 8.416 -0.148 RESID 12 (C): N 121.083 121.083 116.203 4.880 RESID 12 (C): HA 4.613 4.613 4.316 0.297 RESID 12 (C): CA 56.492 56.492 60.150 -3.658 RESID 12 (C): CB 43.258 43.258 26.993 16.265 RESID 12 (C): H 8.514 8.514 8.168 0.346 N HA C CA CB H RESID 5 (D): 2.814 0.145 ----- -0.789 -0.695 0.273 RESID 6 (P): ----- 0.147 ----- 0.817 0.300 ----- RESID 10 (Y): -4.393 0.340 ----- -3.343 1.148 -0.128 RESID 11 (R): 0.071 0.237 ----- -2.669 1.047 -0.148 RESID 12 (C): 4.880 0.297 ----- -3.658 16.265 0.346 DATA CS_STAT_INFO N RMS: 3.409 ppm Count: 5 Average Difference: -0.143 +/- 3.808 ppm DATA CS_STAT_INFO HA RMS: 0.225 ppm Count: 6 Average Difference: -0.201 +/- 0.111 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.400 ppm Count: 6 Average Difference: 1.818 +/- 1.718 ppm DATA CS_STAT_INFO CB RMS: 6.678 ppm Count: 6 Average Difference: -2.964 +/- 6.556 ppm DATA CS_STAT_INFO HN RMS: 0.272 ppm Count: 5 Average Difference: -0.143 +/- 0.259 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.019 -2.467 RESID 4 (S): HA 4.369 4.369 4.357 0.012 RESID 4 (S): CA 58.608 58.608 59.168 -0.560 RESID 4 (S): CB 62.908 62.908 63.502 -0.594 RESID 4 (S): H 8.554 8.554 8.252 0.302 RESID 5 (D): N 121.374 121.374 124.398 -3.024 RESID 5 (D): HA 5.096 5.096 4.934 0.162 RESID 5 (D): CA 50.787 50.787 52.480 -1.694 RESID 5 (D): CB 40.748 40.748 41.398 -0.650 RESID 5 (D): H 7.937 7.937 7.871 0.066 RESID 6 (P): HA 4.320 4.320 4.077 0.243 RESID 6 (P): CA 64.894 64.894 64.446 0.448 RESID 6 (P): CB 32.316 32.316 31.884 0.432 RESID 10 (Y): N 118.230 118.230 120.020 -1.790 RESID 10 (Y): HA 4.623 4.623 4.356 0.267 RESID 10 (Y): CA 56.261 56.261 58.918 -2.657 RESID 10 (Y): CB 38.916 38.916 38.335 0.581 RESID 10 (Y): H 7.412 7.412 7.587 -0.175 RESID 11 (R): N 120.334 120.334 118.426 1.908 RESID 11 (R): HA 4.264 4.264 4.561 -0.297 RESID 11 (R): CA 56.149 56.149 55.810 0.339 RESID 11 (R): CB 30.598 30.598 31.405 -0.807 RESID 11 (R): H 8.268 8.268 7.965 0.303 RESID 12 (C): N 121.083 121.083 121.840 -0.757 RESID 12 (C): HA 4.613 4.613 4.806 -0.193 RESID 12 (C): CA 56.492 56.492 58.033 -1.541 RESID 12 (C): CB 43.258 43.258 27.974 15.284 RESID 12 (C): H 8.514 8.514 8.789 -0.275 N HA C CA CB H RESID 5 (D): -3.024 0.162 ----- -1.694 -0.650 0.066 RESID 6 (P): ----- 0.243 ----- 0.448 0.432 ----- RESID 10 (Y): -1.790 0.267 ----- -2.657 0.581 -0.175 RESID 11 (R): 1.908 -0.297 ----- 0.339 -0.807 0.303 RESID 12 (C): -0.757 -0.193 ----- -1.541 15.284 -0.275 DATA CS_STAT_INFO N RMS: 2.128 ppm Count: 5 Average Difference: 1.226 +/- 1.945 ppm DATA CS_STAT_INFO HA RMS: 0.217 ppm Count: 6 Average Difference: -0.032 +/- 0.235 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.468 ppm Count: 6 Average Difference: 0.944 +/- 1.232 ppm DATA CS_STAT_INFO CB RMS: 6.266 ppm Count: 6 Average Difference: -2.374 +/- 6.352 ppm DATA CS_STAT_INFO HN RMS: 0.242 ppm Count: 5 Average Difference: -0.044 +/- 0.266 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.903 -3.351 RESID 4 (S): HA 4.369 4.369 4.220 0.149 RESID 4 (S): CA 58.608 58.608 59.928 -1.320 RESID 4 (S): CB 62.908 62.908 63.332 -0.424 RESID 4 (S): H 8.554 8.554 8.253 0.301 RESID 5 (D): N 121.374 121.374 121.697 -0.323 RESID 5 (D): HA 5.096 5.096 4.786 0.310 RESID 5 (D): CA 50.787 50.787 53.018 -2.231 RESID 5 (D): CB 40.748 40.748 41.226 -0.478 RESID 5 (D): H 7.937 7.937 7.460 0.477 RESID 6 (P): HA 4.320 4.320 4.226 0.094 RESID 6 (P): CA 64.894 64.894 64.151 0.743 RESID 6 (P): CB 32.316 32.316 32.172 0.144 RESID 10 (Y): N 118.230 118.230 120.855 -2.625 RESID 10 (Y): HA 4.623 4.623 4.327 0.296 RESID 10 (Y): CA 56.261 56.261 59.963 -3.702 RESID 10 (Y): CB 38.916 38.916 37.733 1.183 RESID 10 (Y): H 7.412 7.412 7.524 -0.112 RESID 11 (R): N 120.334 120.334 117.864 2.470 RESID 11 (R): HA 4.264 4.264 4.076 0.188 RESID 11 (R): CA 56.149 56.149 58.441 -2.292 RESID 11 (R): CB 30.598 30.598 29.247 1.351 RESID 11 (R): H 8.268 8.268 8.293 -0.025 RESID 12 (C): N 121.083 121.083 115.820 5.263 RESID 12 (C): HA 4.613 4.613 4.412 0.201 RESID 12 (C): CA 56.492 56.492 60.092 -3.600 RESID 12 (C): CB 43.258 43.258 27.220 16.038 RESID 12 (C): H 8.514 8.514 8.040 0.474 N HA C CA CB H RESID 5 (D): -0.323 0.310 ----- -2.231 -0.478 0.477 RESID 6 (P): ----- 0.094 ----- 0.743 0.144 ----- RESID 10 (Y): -2.625 0.296 ----- -3.702 1.183 -0.112 RESID 11 (R): 2.470 0.188 ----- -2.292 1.351 -0.025 RESID 12 (C): 5.263 0.201 ----- -3.600 16.038 0.474 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 5 Average Difference: -0.287 +/- 3.592 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 6 Average Difference: -0.206 +/- 0.084 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.556 ppm Count: 6 Average Difference: 2.067 +/- 1.647 ppm DATA CS_STAT_INFO CB RMS: 6.594 ppm Count: 6 Average Difference: -2.969 +/- 6.450 ppm DATA CS_STAT_INFO HN RMS: 0.334 ppm Count: 5 Average Difference: -0.223 +/- 0.277 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.847 -3.295 RESID 4 (S): HA 4.369 4.369 4.323 0.046 RESID 4 (S): CA 58.608 58.608 59.790 -1.182 RESID 4 (S): CB 62.908 62.908 63.254 -0.346 RESID 4 (S): H 8.554 8.554 8.140 0.414 RESID 5 (D): N 121.374 121.374 119.957 1.417 RESID 5 (D): HA 5.096 5.096 4.903 0.193 RESID 5 (D): CA 50.787 50.787 51.709 -0.923 RESID 5 (D): CB 40.748 40.748 41.989 -1.242 RESID 5 (D): H 7.937 7.937 7.629 0.308 RESID 6 (P): HA 4.320 4.320 4.185 0.135 RESID 6 (P): CA 64.894 64.894 64.116 0.778 RESID 6 (P): CB 32.316 32.316 32.082 0.234 RESID 10 (Y): N 118.230 118.230 122.748 -4.518 RESID 10 (Y): HA 4.623 4.623 4.394 0.229 RESID 10 (Y): CA 56.261 56.261 59.828 -3.567 RESID 10 (Y): CB 38.916 38.916 37.710 1.206 RESID 10 (Y): H 7.412 7.412 7.454 -0.042 RESID 11 (R): N 120.334 120.334 119.603 0.731 RESID 11 (R): HA 4.264 4.264 4.102 0.162 RESID 11 (R): CA 56.149 56.149 58.231 -2.082 RESID 11 (R): CB 30.598 30.598 29.431 1.167 RESID 11 (R): H 8.268 8.268 8.345 -0.077 RESID 12 (C): N 121.083 121.083 116.993 4.090 RESID 12 (C): HA 4.613 4.613 4.352 0.261 RESID 12 (C): CA 56.492 56.492 60.251 -3.759 RESID 12 (C): CB 43.258 43.258 27.268 15.990 RESID 12 (C): H 8.514 8.514 8.123 0.391 N HA C CA CB H RESID 5 (D): 1.417 0.193 ----- -0.923 -1.242 0.308 RESID 6 (P): ----- 0.135 ----- 0.778 0.234 ----- RESID 10 (Y): -4.518 0.229 ----- -3.567 1.206 -0.042 RESID 11 (R): 0.731 0.162 ----- -2.082 1.167 -0.077 RESID 12 (C): 4.090 0.261 ----- -3.759 15.990 0.391 DATA CS_STAT_INFO N RMS: 3.179 ppm Count: 5 Average Difference: 0.315 +/- 3.537 ppm DATA CS_STAT_INFO HA RMS: 0.184 ppm Count: 6 Average Difference: -0.171 +/- 0.076 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.382 ppm Count: 6 Average Difference: 1.789 +/- 1.723 ppm DATA CS_STAT_INFO CB RMS: 6.585 ppm Count: 6 Average Difference: -2.835 +/- 6.511 ppm DATA CS_STAT_INFO HN RMS: 0.292 ppm Count: 5 Average Difference: -0.199 +/- 0.239 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 4 (S): N 114.552 114.552 117.731 -3.179 RESID 4 (S): HA 4.369 4.369 4.281 0.088 RESID 4 (S): CA 58.608 58.608 60.129 -1.521 RESID 4 (S): CB 62.908 62.908 63.111 -0.203 RESID 4 (S): H 8.554 8.554 8.282 0.272 RESID 5 (D): N 121.374 121.374 122.629 -1.255 RESID 5 (D): HA 5.096 5.096 4.831 0.265 RESID 5 (D): CA 50.787 50.787 53.101 -2.314 RESID 5 (D): CB 40.748 40.748 40.947 -0.199 RESID 5 (D): H 7.937 7.937 7.544 0.393 RESID 6 (P): HA 4.320 4.320 4.152 0.168 RESID 6 (P): CA 64.894 64.894 64.422 0.472 RESID 6 (P): CB 32.316 32.316 31.972 0.344 RESID 10 (Y): N 118.230 118.230 120.230 -2.000 RESID 10 (Y): HA 4.623 4.623 4.277 0.346 RESID 10 (Y): CA 56.261 56.261 60.079 -3.818 RESID 10 (Y): CB 38.916 38.916 38.123 0.792 RESID 10 (Y): H 7.412 7.412 7.722 -0.310 RESID 11 (R): N 120.334 120.334 117.872 2.462 RESID 11 (R): HA 4.264 4.264 4.161 0.103 RESID 11 (R): CA 56.149 56.149 58.193 -2.044 RESID 11 (R): CB 30.598 30.598 29.346 1.252 RESID 11 (R): H 8.268 8.268 8.396 -0.128 RESID 12 (C): N 121.083 121.083 116.683 4.400 RESID 12 (C): HA 4.613 4.613 4.361 0.252 RESID 12 (C): CA 56.492 56.492 59.920 -3.428 RESID 12 (C): CB 43.258 43.258 27.537 15.721 RESID 12 (C): H 8.514 8.514 8.266 0.248 N HA C CA CB H RESID 5 (D): -1.255 0.265 ----- -2.314 -0.199 0.393 RESID 6 (P): ----- 0.168 ----- 0.472 0.344 ----- RESID 10 (Y): -2.000 0.346 ----- -3.818 0.792 -0.310 RESID 11 (R): 2.462 0.103 ----- -2.044 1.252 -0.128 RESID 12 (C): 4.400 0.252 ----- -3.428 15.721 0.248 DATA CS_STAT_INFO N RMS: 2.867 ppm Count: 5 Average Difference: -0.086 +/- 3.204 ppm DATA CS_STAT_INFO HA RMS: 0.224 ppm Count: 6 Average Difference: -0.204 +/- 0.101 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 2.530 ppm Count: 6 Average Difference: 2.109 +/- 1.531 ppm DATA CS_STAT_INFO CB RMS: 6.449 ppm Count: 6 Average Difference: -2.951 +/- 6.282 ppm DATA CS_STAT_INFO HN RMS: 0.284 ppm Count: 5 Average Difference: -0.095 +/- 0.299 ppm