For BMRB entry 25521: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.497 -0.173 RESID 2 (N): HA 4.731 4.731 5.138 -0.407 RESID 2 (N): CA 53.633 53.633 52.804 0.829 RESID 2 (N): CB 39.584 39.584 40.465 -0.881 RESID 2 (N): H 8.656 8.656 8.368 0.288 RESID 3 (H): N 119.429 119.429 121.131 -1.702 RESID 3 (H): HA 4.641 4.641 4.458 0.183 RESID 3 (H): CA 56.454 56.454 57.472 -1.018 RESID 3 (H): CB 29.156 29.156 30.053 -0.897 RESID 3 (H): H 8.631 8.631 8.733 -0.102 RESID 4 (W): N 121.628 121.628 119.745 1.883 RESID 4 (W): HA 4.637 4.637 4.412 0.225 RESID 4 (W): CA 58.460 58.460 56.392 2.068 RESID 4 (W): CB 30.116 30.116 29.266 0.850 RESID 4 (W): H 8.180 8.180 8.213 -0.033 RESID 5 (A): N 124.735 124.735 119.358 5.377 RESID 5 (A): HA 4.280 4.280 3.619 0.661 RESID 5 (A): CA 53.638 53.638 52.194 1.444 RESID 5 (A): CB 19.533 19.533 17.081 2.452 RESID 5 (A): H 8.185 8.185 8.037 0.148 RESID 6 (V): N 118.354 118.354 114.066 4.288 RESID 6 (V): HA 3.962 3.962 4.146 -0.184 RESID 6 (V): CA 64.087 64.087 62.759 1.328 RESID 6 (V): CB 32.991 32.991 30.753 2.238 RESID 6 (V): H 7.883 7.883 7.788 0.095 RESID 7 (G): N 110.265 110.265 108.656 1.609 RESID 7 (G): CA 46.064 46.064 45.082 0.982 RESID 7 (G): H 8.305 8.305 7.711 0.594 RESID 8 (H): N 117.542 117.542 117.832 -0.290 RESID 8 (H): HA 4.624 4.624 4.657 -0.033 RESID 8 (H): CA 56.454 56.454 55.997 0.457 RESID 8 (H): CB 29.448 29.448 30.419 -0.971 RESID 8 (H): H 8.143 8.143 7.863 0.280 RESID 9 (L): N 122.248 122.248 121.611 0.637 RESID 9 (L): HA 4.322 4.322 4.156 0.166 RESID 9 (L): CA 56.324 56.324 56.690 -0.366 RESID 9 (L): CB 42.963 42.963 42.753 0.210 RESID 9 (L): H 8.224 8.224 8.474 -0.250 N HA C CA CB H RESID 3 (H): -1.702 0.183 ----- -1.018 -0.897 -0.102 RESID 4 (W): 1.883 0.225 ----- 2.068 0.850 -0.033 RESID 5 (A): 5.377 0.661 ----- 1.444 2.452 0.148 RESID 6 (V): 4.288 -0.184 ----- 1.328 2.238 0.095 RESID 7 (G): 1.609 ----- ----- 0.982 ----- 0.594 RESID 8 (H): -0.290 -0.033 ----- 0.457 -0.971 0.280 RESID 9 (L): 0.637 0.166 ----- -0.366 0.210 -0.250 DATA CS_STAT_INFO N RMS: 2.666 ppm Count: 8 Average Difference: -1.454 +/- 2.389 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 9 Average Difference: -0.053 +/- 0.303 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: 1.181 ppm Count: 8 Average Difference: -0.715 +/- 1.004 ppm DATA CS_STAT_INFO CB RMS: 1.430 ppm Count: 7 Average Difference: -0.429 +/- 1.473 ppm DATA CS_STAT_INFO HN RMS: 0.278 ppm Count: 8 Average Difference: -0.127 +/- 0.264 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 117.899 0.425 RESID 2 (N): HA 4.731 4.731 4.987 -0.256 RESID 2 (N): CA 53.633 53.633 52.660 0.973 RESID 2 (N): CB 39.584 39.584 39.976 -0.392 RESID 2 (N): H 8.656 8.656 8.502 0.154 RESID 3 (H): N 119.429 119.429 120.276 -0.847 RESID 3 (H): HA 4.641 4.641 4.595 0.046 RESID 3 (H): CA 56.454 56.454 56.491 -0.037 RESID 3 (H): CB 29.156 29.156 30.104 -0.948 RESID 3 (H): H 8.631 8.631 8.835 -0.204 RESID 4 (W): N 121.628 121.628 120.140 1.488 RESID 4 (W): HA 4.637 4.637 4.526 0.111 RESID 4 (W): CA 58.460 58.460 56.486 1.974 RESID 4 (W): CB 30.116 30.116 29.298 0.818 RESID 4 (W): H 8.180 8.180 8.294 -0.114 RESID 5 (A): N 124.735 124.735 119.264 5.471 RESID 5 (A): HA 4.280 4.280 3.632 0.648 RESID 5 (A): CA 53.638 53.638 52.236 1.402 RESID 5 (A): CB 19.533 19.533 17.097 2.436 RESID 5 (A): H 8.185 8.185 8.066 0.119 RESID 6 (V): N 118.354 118.354 114.042 4.312 RESID 6 (V): HA 3.962 3.962 4.156 -0.194 RESID 6 (V): CA 64.087 64.087 62.789 1.298 RESID 6 (V): CB 32.991 32.991 30.756 2.235 RESID 6 (V): H 7.883 7.883 7.815 0.068 RESID 7 (G): N 110.265 110.265 108.707 1.558 RESID 7 (G): CA 46.064 46.064 45.088 0.976 RESID 7 (G): H 8.305 8.305 7.727 0.578 RESID 8 (H): N 117.542 117.542 117.862 -0.320 RESID 8 (H): HA 4.624 4.624 4.665 -0.041 RESID 8 (H): CA 56.454 56.454 55.975 0.479 RESID 8 (H): CB 29.448 29.448 30.410 -0.962 RESID 8 (H): H 8.143 8.143 7.890 0.253 RESID 9 (L): N 122.248 122.248 121.739 0.509 RESID 9 (L): HA 4.322 4.322 4.168 0.154 RESID 9 (L): CA 56.324 56.324 56.607 -0.283 RESID 9 (L): CB 42.963 42.963 42.725 0.238 RESID 9 (L): H 8.224 8.224 8.468 -0.244 N HA C CA CB H RESID 3 (H): -0.847 0.046 ----- -0.037 -0.948 -0.204 RESID 4 (W): 1.488 0.111 ----- 1.974 0.818 -0.114 RESID 5 (A): 5.471 0.648 ----- 1.402 2.436 0.119 RESID 6 (V): 4.312 -0.194 ----- 1.298 2.235 0.068 RESID 7 (G): 1.558 ----- ----- 0.976 ----- 0.578 RESID 8 (H): -0.320 -0.041 ----- 0.479 -0.962 0.253 RESID 9 (L): 0.509 0.154 ----- -0.283 0.238 -0.244 DATA CS_STAT_INFO N RMS: 2.608 ppm Count: 8 Average Difference: -1.574 +/- 2.223 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 9 Average Difference: -0.035 +/- 0.265 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: 1.104 ppm Count: 8 Average Difference: -0.848 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 1.396 ppm Count: 7 Average Difference: -0.489 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.263 ppm Count: 8 Average Difference: -0.076 +/- 0.269 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 120.973 -2.649 RESID 2 (N): HA 4.731 4.731 4.941 -0.210 RESID 2 (N): CA 53.633 53.633 53.203 0.430 RESID 2 (N): CB 39.584 39.584 40.057 -0.473 RESID 2 (N): H 8.656 8.656 8.582 0.073 RESID 3 (H): N 119.429 119.429 123.266 -3.837 RESID 3 (H): HA 4.641 4.641 4.437 0.204 RESID 3 (H): CA 56.454 56.454 57.497 -1.043 RESID 3 (H): CB 29.156 29.156 30.136 -0.980 RESID 3 (H): H 8.631 8.631 8.891 -0.260 RESID 4 (W): N 121.628 121.628 119.699 1.929 RESID 4 (W): HA 4.637 4.637 4.546 0.091 RESID 4 (W): CA 58.460 58.460 56.321 2.139 RESID 4 (W): CB 30.116 30.116 29.370 0.746 RESID 4 (W): H 8.180 8.180 8.277 -0.097 RESID 5 (A): N 124.735 124.735 119.622 5.113 RESID 5 (A): HA 4.280 4.280 3.634 0.646 RESID 5 (A): CA 53.638 53.638 52.172 1.466 RESID 5 (A): CB 19.533 19.533 17.112 2.421 RESID 5 (A): H 8.185 8.185 8.065 0.120 RESID 6 (V): N 118.354 118.354 114.153 4.201 RESID 6 (V): HA 3.962 3.962 4.185 -0.223 RESID 6 (V): CA 64.087 64.087 62.963 1.124 RESID 6 (V): CB 32.991 32.991 30.900 2.091 RESID 6 (V): H 7.883 7.883 7.754 0.129 RESID 7 (G): N 110.265 110.265 108.719 1.546 RESID 7 (G): CA 46.064 46.064 45.088 0.976 RESID 7 (G): H 8.305 8.305 7.721 0.584 RESID 8 (H): N 117.542 117.542 117.927 -0.385 RESID 8 (H): HA 4.624 4.624 4.660 -0.036 RESID 8 (H): CA 56.454 56.454 55.992 0.462 RESID 8 (H): CB 29.448 29.448 30.448 -1.000 RESID 8 (H): H 8.143 8.143 7.856 0.287 RESID 9 (L): N 122.248 122.248 121.007 1.241 RESID 9 (L): HA 4.322 4.322 4.174 0.148 RESID 9 (L): CA 56.324 56.324 56.547 -0.223 RESID 9 (L): CB 42.963 42.963 42.666 0.297 RESID 9 (L): H 8.224 8.224 8.455 -0.231 N HA C CA CB H RESID 3 (H): -3.837 0.204 ----- -1.043 -0.980 -0.260 RESID 4 (W): 1.929 0.091 ----- 2.139 0.746 -0.097 RESID 5 (A): 5.113 0.646 ----- 1.466 2.421 0.120 RESID 6 (V): 4.201 -0.223 ----- 1.124 2.091 0.129 RESID 7 (G): 1.546 ----- ----- 0.976 ----- 0.584 RESID 8 (H): -0.385 -0.036 ----- 0.462 -1.000 0.287 RESID 9 (L): 1.241 0.148 ----- -0.223 0.297 -0.231 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 8 Average Difference: -0.895 +/- 3.092 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 9 Average Difference: -0.053 +/- 0.267 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: 1.144 ppm Count: 8 Average Difference: -0.666 +/- 0.994 ppm DATA CS_STAT_INFO CB RMS: 1.366 ppm Count: 7 Average Difference: -0.443 +/- 1.396 ppm DATA CS_STAT_INFO HN RMS: 0.272 ppm Count: 8 Average Difference: -0.076 +/- 0.279 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 116.744 1.580 RESID 2 (N): HA 4.731 4.731 5.032 -0.301 RESID 2 (N): CA 53.633 53.633 52.449 1.184 RESID 2 (N): CB 39.584 39.584 41.057 -1.473 RESID 2 (N): H 8.656 8.656 8.196 0.460 RESID 3 (H): N 119.429 119.429 118.601 0.828 RESID 3 (H): HA 4.641 4.641 4.471 0.170 RESID 3 (H): CA 56.454 56.454 58.594 -2.140 RESID 3 (H): CB 29.156 29.156 30.059 -0.903 RESID 3 (H): H 8.631 8.631 8.829 -0.198 RESID 4 (W): N 121.628 121.628 119.089 2.539 RESID 4 (W): HA 4.637 4.637 4.549 0.088 RESID 4 (W): CA 58.460 58.460 56.239 2.221 RESID 4 (W): CB 30.116 30.116 29.317 0.799 RESID 4 (W): H 8.180 8.180 8.225 -0.045 RESID 5 (A): N 124.735 124.735 119.143 5.592 RESID 5 (A): HA 4.280 4.280 3.590 0.690 RESID 5 (A): CA 53.638 53.638 52.450 1.188 RESID 5 (A): CB 19.533 19.533 17.021 2.511 RESID 5 (A): H 8.185 8.185 8.134 0.051 RESID 6 (V): N 118.354 118.354 114.150 4.204 RESID 6 (V): HA 3.962 3.962 4.157 -0.195 RESID 6 (V): CA 64.087 64.087 62.775 1.312 RESID 6 (V): CB 32.991 32.991 30.756 2.235 RESID 6 (V): H 7.883 7.883 7.798 0.085 RESID 7 (G): N 110.265 110.265 108.716 1.549 RESID 7 (G): CA 46.064 46.064 45.083 0.981 RESID 7 (G): H 8.305 8.305 7.720 0.585 RESID 8 (H): N 117.542 117.542 118.168 -0.626 RESID 8 (H): HA 4.624 4.624 4.631 -0.007 RESID 8 (H): CA 56.454 56.454 56.020 0.433 RESID 8 (H): CB 29.448 29.448 30.529 -1.081 RESID 8 (H): H 8.143 8.143 7.762 0.381 RESID 9 (L): N 122.248 122.248 120.835 1.413 RESID 9 (L): HA 4.322 4.322 4.155 0.167 RESID 9 (L): CA 56.324 56.324 56.577 -0.252 RESID 9 (L): CB 42.963 42.963 42.885 0.078 RESID 9 (L): H 8.224 8.224 8.342 -0.118 N HA C CA CB H RESID 3 (H): 0.828 0.170 ----- -2.140 -0.903 -0.198 RESID 4 (W): 2.539 0.088 ----- 2.221 0.799 -0.045 RESID 5 (A): 5.592 0.690 ----- 1.188 2.511 0.051 RESID 6 (V): 4.204 -0.195 ----- 1.312 2.235 0.085 RESID 7 (G): 1.549 ----- ----- 0.981 ----- 0.585 RESID 8 (H): -0.626 -0.007 ----- 0.433 -1.081 0.381 RESID 9 (L): 1.413 0.167 ----- -0.252 0.078 -0.118 DATA CS_STAT_INFO N RMS: 2.814 ppm Count: 8 Average Difference: -2.135 +/- 1.960 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 9 Average Difference: -0.053 +/- 0.286 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: 1.381 ppm Count: 8 Average Difference: -0.616 +/- 1.322 ppm DATA CS_STAT_INFO CB RMS: 1.517 ppm Count: 7 Average Difference: -0.310 +/- 1.604 ppm DATA CS_STAT_INFO HN RMS: 0.309 ppm Count: 8 Average Difference: -0.150 +/- 0.289 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.128 0.196 RESID 2 (N): HA 4.731 4.731 5.048 -0.317 RESID 2 (N): CA 53.633 53.633 52.757 0.876 RESID 2 (N): CB 39.584 39.584 40.783 -1.199 RESID 2 (N): H 8.656 8.656 8.563 0.093 RESID 3 (H): N 119.429 119.429 119.258 0.171 RESID 3 (H): HA 4.641 4.641 4.765 -0.124 RESID 3 (H): CA 56.454 56.454 56.113 0.341 RESID 3 (H): CB 29.156 29.156 30.258 -1.102 RESID 3 (H): H 8.631 8.631 8.808 -0.177 RESID 4 (W): N 121.628 121.628 120.685 0.943 RESID 4 (W): HA 4.637 4.637 4.556 0.081 RESID 4 (W): CA 58.460 58.460 56.539 1.921 RESID 4 (W): CB 30.116 30.116 29.288 0.828 RESID 4 (W): H 8.180 8.180 8.206 -0.026 RESID 5 (A): N 124.735 124.735 119.532 5.203 RESID 5 (A): HA 4.280 4.280 3.635 0.645 RESID 5 (A): CA 53.638 53.638 52.177 1.461 RESID 5 (A): CB 19.533 19.533 17.122 2.411 RESID 5 (A): H 8.185 8.185 8.069 0.116 RESID 6 (V): N 118.354 118.354 114.051 4.303 RESID 6 (V): HA 3.962 3.962 4.142 -0.180 RESID 6 (V): CA 64.087 64.087 62.742 1.345 RESID 6 (V): CB 32.991 32.991 30.727 2.264 RESID 6 (V): H 7.883 7.883 7.792 0.091 RESID 7 (G): N 110.265 110.265 108.656 1.609 RESID 7 (G): CA 46.064 46.064 45.085 0.979 RESID 7 (G): H 8.305 8.305 7.712 0.593 RESID 8 (H): N 117.542 117.542 117.853 -0.311 RESID 8 (H): HA 4.624 4.624 4.654 -0.030 RESID 8 (H): CA 56.454 56.454 55.990 0.464 RESID 8 (H): CB 29.448 29.448 30.407 -0.959 RESID 8 (H): H 8.143 8.143 7.849 0.294 RESID 9 (L): N 122.248 122.248 121.565 0.683 RESID 9 (L): HA 4.322 4.322 4.145 0.177 RESID 9 (L): CA 56.324 56.324 56.732 -0.408 RESID 9 (L): CB 42.963 42.963 42.758 0.205 RESID 9 (L): H 8.224 8.224 8.483 -0.259 N HA C CA CB H RESID 3 (H): 0.171 -0.124 ----- 0.341 -1.102 -0.177 RESID 4 (W): 0.943 0.081 ----- 1.921 0.828 -0.026 RESID 5 (A): 5.203 0.645 ----- 1.461 2.411 0.116 RESID 6 (V): 4.303 -0.180 ----- 1.345 2.264 0.091 RESID 7 (G): 1.609 ----- ----- 0.979 ----- 0.593 RESID 8 (H): -0.311 -0.030 ----- 0.464 -0.959 0.294 RESID 9 (L): 0.683 0.177 ----- -0.408 0.205 -0.259 DATA CS_STAT_INFO N RMS: 2.492 ppm Count: 8 Average Difference: -1.600 +/- 2.043 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 9 Average Difference: -0.014 +/- 0.276 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: 1.110 ppm Count: 8 Average Difference: -0.873 +/- 0.734 ppm DATA CS_STAT_INFO CB RMS: 1.476 ppm Count: 7 Average Difference: -0.350 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.266 ppm Count: 8 Average Difference: -0.091 +/- 0.268 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 119.524 -1.200 RESID 2 (N): HA 4.731 4.731 5.005 -0.274 RESID 2 (N): CA 53.633 53.633 52.763 0.870 RESID 2 (N): CB 39.584 39.584 40.161 -0.577 RESID 2 (N): H 8.656 8.656 8.525 0.131 RESID 3 (H): N 119.429 119.429 119.071 0.358 RESID 3 (H): HA 4.641 4.641 4.692 -0.051 RESID 3 (H): CA 56.454 56.454 56.082 0.372 RESID 3 (H): CB 29.156 29.156 30.611 -1.455 RESID 3 (H): H 8.631 8.631 8.833 -0.202 RESID 4 (W): N 121.628 121.628 121.642 -0.014 RESID 4 (W): HA 4.637 4.637 4.549 0.088 RESID 4 (W): CA 58.460 58.460 55.984 2.476 RESID 4 (W): CB 30.116 30.116 29.366 0.749 RESID 4 (W): H 8.180 8.180 8.034 0.146 RESID 5 (A): N 124.735 124.735 119.810 4.925 RESID 5 (A): HA 4.280 4.280 3.643 0.637 RESID 5 (A): CA 53.638 53.638 52.138 1.500 RESID 5 (A): CB 19.533 19.533 17.148 2.385 RESID 5 (A): H 8.185 8.185 8.073 0.112 RESID 6 (V): N 118.354 118.354 114.168 4.186 RESID 6 (V): HA 3.962 3.962 4.154 -0.192 RESID 6 (V): CA 64.087 64.087 62.772 1.315 RESID 6 (V): CB 32.991 32.991 30.766 2.225 RESID 6 (V): H 7.883 7.883 7.796 0.087 RESID 7 (G): N 110.265 110.265 108.698 1.567 RESID 7 (G): CA 46.064 46.064 45.080 0.984 RESID 7 (G): H 8.305 8.305 7.721 0.584 RESID 8 (H): N 117.542 117.542 118.176 -0.634 RESID 8 (H): HA 4.624 4.624 4.629 -0.005 RESID 8 (H): CA 56.454 56.454 56.013 0.441 RESID 8 (H): CB 29.448 29.448 30.505 -1.057 RESID 8 (H): H 8.143 8.143 7.750 0.393 RESID 9 (L): N 122.248 122.248 120.838 1.410 RESID 9 (L): HA 4.322 4.322 4.145 0.177 RESID 9 (L): CA 56.324 56.324 56.610 -0.286 RESID 9 (L): CB 42.963 42.963 42.864 0.099 RESID 9 (L): H 8.224 8.224 8.346 -0.122 N HA C CA CB H RESID 3 (H): 0.358 -0.051 ----- 0.372 -1.455 -0.202 RESID 4 (W): -0.014 0.088 ----- 2.476 0.749 0.146 RESID 5 (A): 4.925 0.637 ----- 1.500 2.385 0.112 RESID 6 (V): 4.186 -0.192 ----- 1.315 2.225 0.087 RESID 7 (G): 1.567 ----- ----- 0.984 ----- 0.584 RESID 8 (H): -0.634 -0.005 ----- 0.441 -1.057 0.393 RESID 9 (L): 1.410 0.177 ----- -0.286 0.099 -0.122 DATA CS_STAT_INFO N RMS: 2.454 ppm Count: 8 Average Difference: -1.325 +/- 2.209 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 9 Average Difference: -0.027 +/- 0.265 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: 1.237 ppm Count: 8 Average Difference: -0.959 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 1.453 ppm Count: 7 Average Difference: -0.339 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.276 ppm Count: 8 Average Difference: -0.141 +/- 0.254 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 120.400 -2.076 RESID 2 (N): HA 4.731 4.731 5.094 -0.363 RESID 2 (N): CA 53.633 53.633 53.022 0.611 RESID 2 (N): CB 39.584 39.584 39.459 0.126 RESID 2 (N): H 8.656 8.656 8.633 0.023 RESID 3 (H): N 119.429 119.429 121.553 -2.124 RESID 3 (H): HA 4.641 4.641 4.336 0.305 RESID 3 (H): CA 56.454 56.454 57.320 -0.866 RESID 3 (H): CB 29.156 29.156 30.065 -0.909 RESID 3 (H): H 8.631 8.631 9.002 -0.371 RESID 4 (W): N 121.628 121.628 119.801 1.827 RESID 4 (W): HA 4.637 4.637 4.473 0.164 RESID 4 (W): CA 58.460 58.460 55.679 2.780 RESID 4 (W): CB 30.116 30.116 29.504 0.612 RESID 4 (W): H 8.180 8.180 7.891 0.289 RESID 5 (A): N 124.735 124.735 119.524 5.211 RESID 5 (A): HA 4.280 4.280 3.628 0.652 RESID 5 (A): CA 53.638 53.638 52.182 1.456 RESID 5 (A): CB 19.533 19.533 17.098 2.435 RESID 5 (A): H 8.185 8.185 8.053 0.132 RESID 6 (V): N 118.354 118.354 114.139 4.215 RESID 6 (V): HA 3.962 3.962 4.166 -0.204 RESID 6 (V): CA 64.087 64.087 62.782 1.306 RESID 6 (V): CB 32.991 32.991 30.777 2.213 RESID 6 (V): H 7.883 7.883 7.800 0.083 RESID 7 (G): N 110.265 110.265 108.716 1.549 RESID 7 (G): CA 46.064 46.064 45.086 0.978 RESID 7 (G): H 8.305 8.305 7.721 0.584 RESID 8 (H): N 117.542 117.542 118.182 -0.640 RESID 8 (H): HA 4.624 4.624 4.630 -0.006 RESID 8 (H): CA 56.454 56.454 56.018 0.436 RESID 8 (H): CB 29.448 29.448 30.517 -1.069 RESID 8 (H): H 8.143 8.143 7.757 0.386 RESID 9 (L): N 122.248 122.248 120.832 1.416 RESID 9 (L): HA 4.322 4.322 4.152 0.170 RESID 9 (L): CA 56.324 56.324 56.581 -0.257 RESID 9 (L): CB 42.963 42.963 42.876 0.088 RESID 9 (L): H 8.224 8.224 8.349 -0.125 N HA C CA CB H RESID 3 (H): -2.124 0.305 ----- -0.866 -0.909 -0.371 RESID 4 (W): 1.827 0.164 ----- 2.780 0.612 0.289 RESID 5 (A): 5.211 0.652 ----- 1.456 2.435 0.132 RESID 6 (V): 4.215 -0.204 ----- 1.306 2.213 0.083 RESID 7 (G): 1.549 ----- ----- 0.978 ----- 0.584 RESID 8 (H): -0.640 -0.006 ----- 0.436 -1.069 0.386 RESID 9 (L): 1.416 0.170 ----- -0.257 0.088 -0.125 DATA CS_STAT_INFO N RMS: 2.781 ppm Count: 8 Average Difference: -1.172 +/- 2.697 ppm DATA CS_STAT_INFO HA RMS: 0.290 ppm Count: 9 Average Difference: -0.064 +/- 0.300 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: 1.318 ppm Count: 8 Average Difference: -0.805 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.373 ppm Count: 7 Average Difference: -0.499 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 8 Average Difference: -0.125 +/- 0.299 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 119.918 -1.594 RESID 2 (N): HA 4.731 4.731 5.078 -0.347 RESID 2 (N): CA 53.633 53.633 52.727 0.906 RESID 2 (N): CB 39.584 39.584 39.831 -0.247 RESID 2 (N): H 8.656 8.656 8.156 0.499 RESID 3 (H): N 119.429 119.429 122.032 -2.603 RESID 3 (H): HA 4.641 4.641 4.412 0.229 RESID 3 (H): CA 56.454 56.454 57.132 -0.678 RESID 3 (H): CB 29.156 29.156 30.209 -1.053 RESID 3 (H): H 8.631 8.631 8.746 -0.115 RESID 4 (W): N 121.628 121.628 120.266 1.362 RESID 4 (W): HA 4.637 4.637 4.594 0.043 RESID 4 (W): CA 58.460 58.460 56.321 2.139 RESID 4 (W): CB 30.116 30.116 29.339 0.777 RESID 4 (W): H 8.180 8.180 8.303 -0.123 RESID 5 (A): N 124.735 124.735 119.326 5.409 RESID 5 (A): HA 4.280 4.280 3.633 0.647 RESID 5 (A): CA 53.638 53.638 52.228 1.410 RESID 5 (A): CB 19.533 19.533 17.072 2.461 RESID 5 (A): H 8.185 8.185 8.078 0.107 RESID 6 (V): N 118.354 118.354 114.133 4.221 RESID 6 (V): HA 3.962 3.962 4.169 -0.207 RESID 6 (V): CA 64.087 64.087 62.796 1.291 RESID 6 (V): CB 32.991 32.991 30.798 2.193 RESID 6 (V): H 7.883 7.883 7.822 0.061 RESID 7 (G): N 110.265 110.265 108.680 1.585 RESID 7 (G): CA 46.064 46.064 45.091 0.973 RESID 7 (G): H 8.305 8.305 7.729 0.576 RESID 8 (H): N 117.542 117.542 117.875 -0.333 RESID 8 (H): HA 4.624 4.624 4.659 -0.035 RESID 8 (H): CA 56.454 56.454 55.977 0.477 RESID 8 (H): CB 29.448 29.448 30.374 -0.926 RESID 8 (H): H 8.143 8.143 7.862 0.281 RESID 9 (L): N 122.248 122.248 121.710 0.538 RESID 9 (L): HA 4.322 4.322 4.143 0.179 RESID 9 (L): CA 56.324 56.324 56.756 -0.432 RESID 9 (L): CB 42.963 42.963 42.719 0.244 RESID 9 (L): H 8.224 8.224 8.490 -0.266 N HA C CA CB H RESID 3 (H): -2.603 0.229 ----- -0.678 -1.053 -0.115 RESID 4 (W): 1.362 0.043 ----- 2.139 0.777 -0.123 RESID 5 (A): 5.409 0.647 ----- 1.410 2.461 0.107 RESID 6 (V): 4.221 -0.207 ----- 1.291 2.193 0.061 RESID 7 (G): 1.585 ----- ----- 0.973 ----- 0.576 RESID 8 (H): -0.333 -0.035 ----- 0.477 -0.926 0.281 RESID 9 (L): 0.538 0.179 ----- -0.432 0.244 -0.266 DATA CS_STAT_INFO N RMS: 2.765 ppm Count: 8 Average Difference: -1.073 +/- 2.724 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 9 Average Difference: -0.040 +/- 0.289 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: 1.166 ppm Count: 8 Average Difference: -0.761 +/- 0.944 ppm DATA CS_STAT_INFO CB RMS: 1.392 ppm Count: 7 Average Difference: -0.493 +/- 1.406 ppm DATA CS_STAT_INFO HN RMS: 0.311 ppm Count: 8 Average Difference: -0.128 +/- 0.303 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.541 -0.217 RESID 2 (N): HA 4.731 4.731 4.973 -0.242 RESID 2 (N): CA 53.633 53.633 52.820 0.813 RESID 2 (N): CB 39.584 39.584 40.203 -0.619 RESID 2 (N): H 8.656 8.656 8.084 0.572 RESID 3 (H): N 119.429 119.429 118.809 0.620 RESID 3 (H): HA 4.641 4.641 4.389 0.252 RESID 3 (H): CA 56.454 56.454 58.125 -1.671 RESID 3 (H): CB 29.156 29.156 30.084 -0.928 RESID 3 (H): H 8.631 8.631 8.623 0.008 RESID 4 (W): N 121.628 121.628 119.370 2.258 RESID 4 (W): HA 4.637 4.637 4.535 0.102 RESID 4 (W): CA 58.460 58.460 56.436 2.024 RESID 4 (W): CB 30.116 30.116 29.368 0.748 RESID 4 (W): H 8.180 8.180 8.186 -0.006 RESID 5 (A): N 124.735 124.735 119.325 5.410 RESID 5 (A): HA 4.280 4.280 3.629 0.651 RESID 5 (A): CA 53.638 53.638 52.211 1.427 RESID 5 (A): CB 19.533 19.533 17.081 2.452 RESID 5 (A): H 8.185 8.185 8.073 0.112 RESID 6 (V): N 118.354 118.354 114.227 4.127 RESID 6 (V): HA 3.962 3.962 4.248 -0.286 RESID 6 (V): CA 64.087 64.087 62.990 1.097 RESID 6 (V): CB 32.991 32.991 30.782 2.209 RESID 6 (V): H 7.883 7.883 7.751 0.132 RESID 7 (G): N 110.265 110.265 108.664 1.601 RESID 7 (G): CA 46.064 46.064 45.087 0.977 RESID 7 (G): H 8.305 8.305 7.709 0.596 RESID 8 (H): N 117.542 117.542 117.883 -0.341 RESID 8 (H): HA 4.624 4.624 4.614 0.010 RESID 8 (H): CA 56.454 56.454 56.168 0.286 RESID 8 (H): CB 29.448 29.448 30.735 -1.287 RESID 8 (H): H 8.143 8.143 7.786 0.357 RESID 9 (L): N 122.248 122.248 121.070 1.178 RESID 9 (L): HA 4.322 4.322 4.152 0.170 RESID 9 (L): CA 56.324 56.324 56.620 -0.296 RESID 9 (L): CB 42.963 42.963 42.602 0.361 RESID 9 (L): H 8.224 8.224 8.444 -0.220 N HA C CA CB H RESID 3 (H): 0.620 0.252 ----- -1.671 -0.928 0.008 RESID 4 (W): 2.258 0.102 ----- 2.024 0.748 -0.006 RESID 5 (A): 5.410 0.651 ----- 1.427 2.452 0.112 RESID 6 (V): 4.127 -0.286 ----- 1.097 2.209 0.132 RESID 7 (G): 1.601 ----- ----- 0.977 ----- 0.596 RESID 8 (H): -0.341 0.010 ----- 0.286 -1.287 0.357 RESID 9 (L): 1.178 0.170 ----- -0.296 0.361 -0.220 DATA CS_STAT_INFO N RMS: 2.643 ppm Count: 8 Average Difference: -1.829 +/- 2.040 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 9 Average Difference: -0.059 +/- 0.284 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: 1.220 ppm Count: 8 Average Difference: -0.582 +/- 1.147 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 7 Average Difference: -0.419 +/- 1.486 ppm DATA CS_STAT_INFO HN RMS: 0.333 ppm Count: 8 Average Difference: -0.194 +/- 0.290 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 117.588 0.736 RESID 2 (N): HA 4.731 4.731 5.054 -0.323 RESID 2 (N): CA 53.633 53.633 52.293 1.340 RESID 2 (N): CB 39.584 39.584 40.748 -1.164 RESID 2 (N): H 8.656 8.656 8.181 0.475 RESID 3 (H): N 119.429 119.429 118.588 0.841 RESID 3 (H): HA 4.641 4.641 4.519 0.122 RESID 3 (H): CA 56.454 56.454 58.049 -1.595 RESID 3 (H): CB 29.156 29.156 29.983 -0.827 RESID 3 (H): H 8.631 8.631 8.855 -0.224 RESID 4 (W): N 121.628 121.628 119.830 1.798 RESID 4 (W): HA 4.637 4.637 4.579 0.058 RESID 4 (W): CA 58.460 58.460 56.385 2.075 RESID 4 (W): CB 30.116 30.116 29.413 0.703 RESID 4 (W): H 8.180 8.180 8.299 -0.119 RESID 5 (A): N 124.735 124.735 119.528 5.207 RESID 5 (A): HA 4.280 4.280 3.636 0.644 RESID 5 (A): CA 53.638 53.638 52.185 1.453 RESID 5 (A): CB 19.533 19.533 17.090 2.443 RESID 5 (A): H 8.185 8.185 8.073 0.112 RESID 6 (V): N 118.354 118.354 114.214 4.140 RESID 6 (V): HA 3.962 3.962 4.173 -0.211 RESID 6 (V): CA 64.087 64.087 62.790 1.297 RESID 6 (V): CB 32.991 32.991 30.797 2.194 RESID 6 (V): H 7.883 7.883 7.817 0.066 RESID 7 (G): N 110.265 110.265 108.735 1.530 RESID 7 (G): CA 46.064 46.064 45.087 0.977 RESID 7 (G): H 8.305 8.305 7.729 0.576 RESID 8 (H): N 117.542 117.542 118.175 -0.633 RESID 8 (H): HA 4.624 4.624 4.633 -0.009 RESID 8 (H): CA 56.454 56.454 56.009 0.445 RESID 8 (H): CB 29.448 29.448 30.502 -1.054 RESID 8 (H): H 8.143 8.143 7.765 0.378 RESID 9 (L): N 122.248 122.248 120.912 1.336 RESID 9 (L): HA 4.322 4.322 4.148 0.174 RESID 9 (L): CA 56.324 56.324 56.650 -0.326 RESID 9 (L): CB 42.963 42.963 42.862 0.101 RESID 9 (L): H 8.224 8.224 8.344 -0.120 N HA C CA CB H RESID 3 (H): 0.841 0.122 ----- -1.595 -0.827 -0.224 RESID 4 (W): 1.798 0.058 ----- 2.075 0.703 -0.119 RESID 5 (A): 5.207 0.644 ----- 1.453 2.443 0.112 RESID 6 (V): 4.140 -0.211 ----- 1.297 2.194 0.066 RESID 7 (G): 1.530 ----- ----- 0.977 ----- 0.576 RESID 8 (H): -0.633 -0.009 ----- 0.445 -1.054 0.378 RESID 9 (L): 1.336 0.174 ----- -0.326 0.101 -0.120 DATA CS_STAT_INFO N RMS: 2.580 ppm Count: 8 Average Difference: -1.869 +/- 1.901 ppm DATA CS_STAT_INFO HA RMS: 0.263 ppm Count: 9 Average Difference: -0.034 +/- 0.277 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: 1.309 ppm Count: 8 Average Difference: -0.708 +/- 1.176 ppm DATA CS_STAT_INFO CB RMS: 1.436 ppm Count: 7 Average Difference: -0.342 +/- 1.506 ppm DATA CS_STAT_INFO HN RMS: 0.315 ppm Count: 8 Average Difference: -0.143 +/- 0.301 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 116.592 1.732 RESID 2 (N): HA 4.731 4.731 5.387 -0.656 RESID 2 (N): CA 53.633 53.633 52.570 1.063 RESID 2 (N): CB 39.584 39.584 41.205 -1.621 RESID 2 (N): H 8.656 8.656 8.981 -0.325 RESID 3 (H): N 119.429 119.429 116.546 2.883 RESID 3 (H): HA 4.641 4.641 4.788 -0.147 RESID 3 (H): CA 56.454 56.454 55.980 0.474 RESID 3 (H): CB 29.156 29.156 30.323 -1.167 RESID 3 (H): H 8.631 8.631 9.053 -0.422 RESID 4 (W): N 121.628 121.628 121.123 0.505 RESID 4 (W): HA 4.637 4.637 4.748 -0.111 RESID 4 (W): CA 58.460 58.460 56.409 2.051 RESID 4 (W): CB 30.116 30.116 29.396 0.720 RESID 4 (W): H 8.180 8.180 8.430 -0.250 RESID 5 (A): N 124.735 124.735 119.627 5.108 RESID 5 (A): HA 4.280 4.280 3.650 0.630 RESID 5 (A): CA 53.638 53.638 52.205 1.433 RESID 5 (A): CB 19.533 19.533 17.140 2.393 RESID 5 (A): H 8.185 8.185 8.098 0.087 RESID 6 (V): N 118.354 118.354 114.065 4.289 RESID 6 (V): HA 3.962 3.962 4.173 -0.211 RESID 6 (V): CA 64.087 64.087 62.771 1.316 RESID 6 (V): CB 32.991 32.991 30.783 2.208 RESID 6 (V): H 7.883 7.883 7.845 0.038 RESID 7 (G): N 110.265 110.265 108.693 1.572 RESID 7 (G): CA 46.064 46.064 45.103 0.960 RESID 7 (G): H 8.305 8.305 7.734 0.571 RESID 8 (H): N 117.542 117.542 117.855 -0.313 RESID 8 (H): HA 4.624 4.624 4.662 -0.038 RESID 8 (H): CA 56.454 56.454 55.984 0.470 RESID 8 (H): CB 29.448 29.448 30.391 -0.943 RESID 8 (H): H 8.143 8.143 7.868 0.275 RESID 9 (L): N 122.248 122.248 121.738 0.510 RESID 9 (L): HA 4.322 4.322 4.142 0.180 RESID 9 (L): CA 56.324 56.324 56.778 -0.454 RESID 9 (L): CB 42.963 42.963 42.693 0.270 RESID 9 (L): H 8.224 8.224 8.482 -0.258 N HA C CA CB H RESID 3 (H): 2.883 -0.147 ----- 0.474 -1.167 -0.422 RESID 4 (W): 0.505 -0.111 ----- 2.051 0.720 -0.250 RESID 5 (A): 5.108 0.630 ----- 1.433 2.393 0.087 RESID 6 (V): 4.289 -0.211 ----- 1.316 2.208 0.038 RESID 7 (G): 1.572 ----- ----- 0.960 ----- 0.571 RESID 8 (H): -0.313 -0.038 ----- 0.470 -0.943 0.275 RESID 9 (L): 0.510 0.180 ----- -0.454 0.270 -0.258 DATA CS_STAT_INFO N RMS: 2.713 ppm Count: 8 Average Difference: -2.036 +/- 1.917 ppm DATA CS_STAT_INFO HA RMS: 0.325 ppm Count: 9 Average Difference: 0.057 +/- 0.340 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: 1.156 ppm Count: 8 Average Difference: -0.914 +/- 0.757 ppm DATA CS_STAT_INFO CB RMS: 1.515 ppm Count: 7 Average Difference: -0.266 +/- 1.611 ppm DATA CS_STAT_INFO HN RMS: 0.321 ppm Count: 8 Average Difference: 0.035 +/- 0.341 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 120.476 -2.152 RESID 2 (N): HA 4.731 4.731 5.015 -0.284 RESID 2 (N): CA 53.633 53.633 52.233 1.400 RESID 2 (N): CB 39.584 39.584 39.013 0.571 RESID 2 (N): H 8.656 8.656 8.650 0.006 RESID 3 (H): N 119.429 119.429 120.156 -0.727 RESID 3 (H): HA 4.641 4.641 4.300 0.341 RESID 3 (H): CA 56.454 56.454 57.261 -0.807 RESID 3 (H): CB 29.156 29.156 30.029 -0.873 RESID 3 (H): H 8.631 8.631 9.043 -0.412 RESID 4 (W): N 121.628 121.628 119.683 1.945 RESID 4 (W): HA 4.637 4.637 4.543 0.094 RESID 4 (W): CA 58.460 58.460 55.773 2.687 RESID 4 (W): CB 30.116 30.116 29.568 0.548 RESID 4 (W): H 8.180 8.180 7.941 0.239 RESID 5 (A): N 124.735 124.735 119.457 5.278 RESID 5 (A): HA 4.280 4.280 3.638 0.642 RESID 5 (A): CA 53.638 53.638 52.204 1.434 RESID 5 (A): CB 19.533 19.533 17.105 2.428 RESID 5 (A): H 8.185 8.185 8.076 0.109 RESID 6 (V): N 118.354 118.354 114.222 4.132 RESID 6 (V): HA 3.962 3.962 4.241 -0.279 RESID 6 (V): CA 64.087 64.087 63.049 1.038 RESID 6 (V): CB 32.991 32.991 30.863 2.128 RESID 6 (V): H 7.883 7.883 7.762 0.121 RESID 7 (G): N 110.265 110.265 108.689 1.576 RESID 7 (G): CA 46.064 46.064 45.094 0.970 RESID 7 (G): H 8.305 8.305 7.724 0.581 RESID 8 (H): N 117.542 117.542 117.931 -0.389 RESID 8 (H): HA 4.624 4.624 4.661 -0.037 RESID 8 (H): CA 56.454 56.454 55.980 0.474 RESID 8 (H): CB 29.448 29.448 30.383 -0.935 RESID 8 (H): H 8.143 8.143 7.854 0.289 RESID 9 (L): N 122.248 122.248 121.282 0.966 RESID 9 (L): HA 4.322 4.322 4.155 0.167 RESID 9 (L): CA 56.324 56.324 56.523 -0.199 RESID 9 (L): CB 42.963 42.963 42.516 0.447 RESID 9 (L): H 8.224 8.224 8.407 -0.183 N HA C CA CB H RESID 3 (H): -0.727 0.341 ----- -0.807 -0.873 -0.412 RESID 4 (W): 1.945 0.094 ----- 2.687 0.548 0.239 RESID 5 (A): 5.278 0.642 ----- 1.434 2.428 0.109 RESID 6 (V): 4.132 -0.279 ----- 1.038 2.128 0.121 RESID 7 (G): 1.576 ----- ----- 0.970 ----- 0.581 RESID 8 (H): -0.389 -0.037 ----- 0.474 -0.935 0.289 RESID 9 (L): 0.966 0.167 ----- -0.199 0.447 -0.183 DATA CS_STAT_INFO N RMS: 2.680 ppm Count: 8 Average Difference: -1.329 +/- 2.488 ppm DATA CS_STAT_INFO HA RMS: 0.286 ppm Count: 9 Average Difference: -0.055 +/- 0.298 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: 1.331 ppm Count: 8 Average Difference: -0.875 +/- 1.072 ppm DATA CS_STAT_INFO CB RMS: 1.357 ppm Count: 7 Average Difference: -0.616 +/- 1.306 ppm DATA CS_STAT_INFO HN RMS: 0.297 ppm Count: 8 Average Difference: -0.094 +/- 0.302 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.732 -0.408 RESID 2 (N): HA 4.731 4.731 5.076 -0.345 RESID 2 (N): CA 53.633 53.633 52.745 0.888 RESID 2 (N): CB 39.584 39.584 39.884 -0.300 RESID 2 (N): H 8.656 8.656 8.459 0.197 RESID 3 (H): N 119.429 119.429 118.766 0.663 RESID 3 (H): HA 4.641 4.641 4.842 -0.201 RESID 3 (H): CA 56.454 56.454 55.995 0.459 RESID 3 (H): CB 29.156 29.156 30.129 -0.973 RESID 3 (H): H 8.631 8.631 8.723 -0.092 RESID 4 (W): N 121.628 121.628 120.722 0.906 RESID 4 (W): HA 4.637 4.637 4.569 0.068 RESID 4 (W): CA 58.460 58.460 56.459 2.002 RESID 4 (W): CB 30.116 30.116 29.310 0.806 RESID 4 (W): H 8.180 8.180 8.311 -0.131 RESID 5 (A): N 124.735 124.735 119.549 5.186 RESID 5 (A): HA 4.280 4.280 3.637 0.643 RESID 5 (A): CA 53.638 53.638 52.185 1.453 RESID 5 (A): CB 19.533 19.533 17.122 2.411 RESID 5 (A): H 8.185 8.185 8.070 0.115 RESID 6 (V): N 118.354 118.354 114.105 4.249 RESID 6 (V): HA 3.962 3.962 4.158 -0.196 RESID 6 (V): CA 64.087 64.087 62.787 1.300 RESID 6 (V): CB 32.991 32.991 30.758 2.233 RESID 6 (V): H 7.883 7.883 7.801 0.082 RESID 7 (G): N 110.265 110.265 108.705 1.560 RESID 7 (G): CA 46.064 46.064 45.086 0.979 RESID 7 (G): H 8.305 8.305 7.722 0.583 RESID 8 (H): N 117.542 117.542 118.166 -0.624 RESID 8 (H): HA 4.624 4.624 4.630 -0.006 RESID 8 (H): CA 56.454 56.454 56.013 0.441 RESID 8 (H): CB 29.448 29.448 30.513 -1.065 RESID 8 (H): H 8.143 8.143 7.758 0.385 RESID 9 (L): N 122.248 122.248 120.855 1.393 RESID 9 (L): HA 4.322 4.322 4.148 0.174 RESID 9 (L): CA 56.324 56.324 56.636 -0.312 RESID 9 (L): CB 42.963 42.963 42.873 0.090 RESID 9 (L): H 8.224 8.224 8.342 -0.118 N HA C CA CB H RESID 3 (H): 0.663 -0.201 ----- 0.459 -0.973 -0.092 RESID 4 (W): 0.906 0.068 ----- 2.002 0.806 -0.131 RESID 5 (A): 5.186 0.643 ----- 1.453 2.411 0.115 RESID 6 (V): 4.249 -0.196 ----- 1.300 2.233 0.082 RESID 7 (G): 1.560 ----- ----- 0.979 ----- 0.583 RESID 8 (H): -0.624 -0.006 ----- 0.441 -1.065 0.385 RESID 9 (L): 1.393 0.174 ----- -0.312 0.090 -0.118 DATA CS_STAT_INFO N RMS: 2.528 ppm Count: 8 Average Difference: -1.616 +/- 2.079 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 9 Average Difference: 0.000 +/- 0.286 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: 1.121 ppm Count: 8 Average Difference: -0.901 +/- 0.713 ppm DATA CS_STAT_INFO CB RMS: 1.395 ppm Count: 7 Average Difference: -0.458 +/- 1.424 ppm DATA CS_STAT_INFO HN RMS: 0.271 ppm Count: 8 Average Difference: -0.128 +/- 0.255 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.402 -0.078 RESID 2 (N): HA 4.731 4.731 5.004 -0.273 RESID 2 (N): CA 53.633 53.633 52.815 0.818 RESID 2 (N): CB 39.584 39.584 40.646 -1.062 RESID 2 (N): H 8.656 8.656 7.978 0.678 RESID 3 (H): N 119.429 119.429 119.749 -0.320 RESID 3 (H): HA 4.641 4.641 4.558 0.083 RESID 3 (H): CA 56.454 56.454 56.856 -0.402 RESID 3 (H): CB 29.156 29.156 30.052 -0.896 RESID 3 (H): H 8.631 8.631 9.032 -0.401 RESID 4 (W): N 121.628 121.628 120.951 0.677 RESID 4 (W): HA 4.637 4.637 4.518 0.119 RESID 4 (W): CA 58.460 58.460 55.816 2.644 RESID 4 (W): CB 30.116 30.116 29.504 0.612 RESID 4 (W): H 8.180 8.180 7.923 0.257 RESID 5 (A): N 124.735 124.735 119.904 4.831 RESID 5 (A): HA 4.280 4.280 3.637 0.643 RESID 5 (A): CA 53.638 53.638 52.117 1.521 RESID 5 (A): CB 19.533 19.533 17.138 2.395 RESID 5 (A): H 8.185 8.185 8.057 0.128 RESID 6 (V): N 118.354 118.354 114.266 4.088 RESID 6 (V): HA 3.962 3.962 4.160 -0.198 RESID 6 (V): CA 64.087 64.087 62.880 1.207 RESID 6 (V): CB 32.991 32.991 30.738 2.253 RESID 6 (V): H 7.883 7.883 7.814 0.069 RESID 7 (G): N 110.265 110.265 108.691 1.574 RESID 7 (G): CA 46.064 46.064 45.088 0.976 RESID 7 (G): H 8.305 8.305 7.720 0.585 RESID 8 (H): N 117.542 117.542 117.806 -0.264 RESID 8 (H): HA 4.624 4.624 4.671 -0.047 RESID 8 (H): CA 56.454 56.454 56.041 0.413 RESID 8 (H): CB 29.448 29.448 30.582 -1.134 RESID 8 (H): H 8.143 8.143 7.899 0.244 RESID 9 (L): N 122.248 122.248 121.156 1.092 RESID 9 (L): HA 4.322 4.322 4.236 0.086 RESID 9 (L): CA 56.324 56.324 56.159 0.165 RESID 9 (L): CB 42.963 42.963 42.903 0.060 RESID 9 (L): H 8.224 8.224 8.438 -0.214 N HA C CA CB H RESID 3 (H): -0.320 0.083 ----- -0.402 -0.896 -0.401 RESID 4 (W): 0.677 0.119 ----- 2.644 0.612 0.257 RESID 5 (A): 4.831 0.643 ----- 1.521 2.395 0.128 RESID 6 (V): 4.088 -0.198 ----- 1.207 2.253 0.069 RESID 7 (G): 1.574 ----- ----- 0.976 ----- 0.585 RESID 8 (H): -0.264 -0.047 ----- 0.413 -1.134 0.244 RESID 9 (L): 1.092 0.086 ----- 0.165 0.060 -0.214 DATA CS_STAT_INFO N RMS: 2.355 ppm Count: 8 Average Difference: -1.450 +/- 1.983 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 9 Average Difference: -0.030 +/- 0.265 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: 1.262 ppm Count: 8 Average Difference: -0.918 +/- 0.926 ppm DATA CS_STAT_INFO CB RMS: 1.435 ppm Count: 7 Average Difference: -0.319 +/- 1.511 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 8 Average Difference: -0.168 +/- 0.364 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 117.976 0.348 RESID 2 (N): HA 4.731 4.731 4.901 -0.170 RESID 2 (N): CA 53.633 53.633 52.563 1.070 RESID 2 (N): CB 39.584 39.584 39.851 -0.267 RESID 2 (N): H 8.656 8.656 8.231 0.425 RESID 3 (H): N 119.429 119.429 118.450 0.979 RESID 3 (H): HA 4.641 4.641 4.708 -0.067 RESID 3 (H): CA 56.454 56.454 56.157 0.297 RESID 3 (H): CB 29.156 29.156 30.655 -1.499 RESID 3 (H): H 8.631 8.631 8.947 -0.316 RESID 4 (W): N 121.628 121.628 121.195 0.433 RESID 4 (W): HA 4.637 4.637 4.644 -0.007 RESID 4 (W): CA 58.460 58.460 56.458 2.002 RESID 4 (W): CB 30.116 30.116 29.348 0.768 RESID 4 (W): H 8.180 8.180 8.164 0.016 RESID 5 (A): N 124.735 124.735 119.564 5.171 RESID 5 (A): HA 4.280 4.280 3.658 0.622 RESID 5 (A): CA 53.638 53.638 52.179 1.459 RESID 5 (A): CB 19.533 19.533 17.128 2.405 RESID 5 (A): H 8.185 8.185 8.103 0.082 RESID 6 (V): N 118.354 118.354 114.238 4.116 RESID 6 (V): HA 3.962 3.962 4.167 -0.205 RESID 6 (V): CA 64.087 64.087 62.773 1.314 RESID 6 (V): CB 32.991 32.991 30.791 2.200 RESID 6 (V): H 7.883 7.883 7.834 0.049 RESID 7 (G): N 110.265 110.265 108.743 1.522 RESID 7 (G): CA 46.064 46.064 45.089 0.975 RESID 7 (G): H 8.305 8.305 7.736 0.569 RESID 8 (H): N 117.542 117.542 117.905 -0.363 RESID 8 (H): HA 4.624 4.624 4.666 -0.042 RESID 8 (H): CA 56.454 56.454 55.977 0.477 RESID 8 (H): CB 29.448 29.448 30.405 -0.957 RESID 8 (H): H 8.143 8.143 7.881 0.262 RESID 9 (L): N 122.248 122.248 121.602 0.646 RESID 9 (L): HA 4.322 4.322 4.167 0.155 RESID 9 (L): CA 56.324 56.324 56.593 -0.269 RESID 9 (L): CB 42.963 42.963 42.791 0.172 RESID 9 (L): H 8.224 8.224 8.494 -0.270 N HA C CA CB H RESID 3 (H): 0.979 -0.067 ----- 0.297 -1.499 -0.316 RESID 4 (W): 0.433 -0.007 ----- 2.002 0.768 0.016 RESID 5 (A): 5.171 0.622 ----- 1.459 2.405 0.082 RESID 6 (V): 4.116 -0.205 ----- 1.314 2.200 0.049 RESID 7 (G): 1.522 ----- ----- 0.975 ----- 0.569 RESID 8 (H): -0.363 -0.042 ----- 0.477 -0.957 0.262 RESID 9 (L): 0.646 0.155 ----- -0.269 0.172 -0.270 DATA CS_STAT_INFO N RMS: 2.445 ppm Count: 8 Average Difference: -1.607 +/- 1.970 ppm DATA CS_STAT_INFO HA RMS: 0.236 ppm Count: 9 Average Difference: -0.014 +/- 0.250 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: 1.137 ppm Count: 8 Average Difference: -0.915 +/- 0.721 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 7 Average Difference: -0.403 +/- 1.491 ppm DATA CS_STAT_INFO HN RMS: 0.307 ppm Count: 8 Average Difference: -0.102 +/- 0.310 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.903 -0.579 RESID 2 (N): HA 4.731 4.731 4.986 -0.255 RESID 2 (N): CA 53.633 53.633 52.738 0.895 RESID 2 (N): CB 39.584 39.584 40.180 -0.596 RESID 2 (N): H 8.656 8.656 8.527 0.129 RESID 3 (H): N 119.429 119.429 120.264 -0.835 RESID 3 (H): HA 4.641 4.641 4.646 -0.005 RESID 3 (H): CA 56.454 56.454 55.991 0.463 RESID 3 (H): CB 29.156 29.156 30.319 -1.163 RESID 3 (H): H 8.631 8.631 8.893 -0.262 RESID 4 (W): N 121.628 121.628 121.039 0.589 RESID 4 (W): HA 4.637 4.637 4.598 0.039 RESID 4 (W): CA 58.460 58.460 56.039 2.421 RESID 4 (W): CB 30.116 30.116 29.452 0.664 RESID 4 (W): H 8.180 8.180 7.804 0.376 RESID 5 (A): N 124.735 124.735 119.487 5.248 RESID 5 (A): HA 4.280 4.280 3.657 0.623 RESID 5 (A): CA 53.638 53.638 52.191 1.447 RESID 5 (A): CB 19.533 19.533 17.127 2.406 RESID 5 (A): H 8.185 8.185 8.103 0.082 RESID 6 (V): N 118.354 118.354 114.131 4.223 RESID 6 (V): HA 3.962 3.962 4.161 -0.199 RESID 6 (V): CA 64.087 64.087 62.761 1.326 RESID 6 (V): CB 32.991 32.991 30.789 2.202 RESID 6 (V): H 7.883 7.883 7.833 0.050 RESID 7 (G): N 110.265 110.265 108.677 1.588 RESID 7 (G): CA 46.064 46.064 45.096 0.968 RESID 7 (G): H 8.305 8.305 7.731 0.574 RESID 8 (H): N 117.542 117.542 118.140 -0.598 RESID 8 (H): HA 4.624 4.624 4.635 -0.011 RESID 8 (H): CA 56.454 56.454 56.073 0.381 RESID 8 (H): CB 29.448 29.448 30.584 -1.136 RESID 8 (H): H 8.143 8.143 7.757 0.386 RESID 9 (L): N 122.248 122.248 120.708 1.540 RESID 9 (L): HA 4.322 4.322 4.156 0.166 RESID 9 (L): CA 56.324 56.324 56.605 -0.281 RESID 9 (L): CB 42.963 42.963 42.897 0.066 RESID 9 (L): H 8.224 8.224 8.347 -0.123 N HA C CA CB H RESID 3 (H): -0.835 -0.005 ----- 0.463 -1.163 -0.262 RESID 4 (W): 0.589 0.039 ----- 2.421 0.664 0.376 RESID 5 (A): 5.248 0.623 ----- 1.447 2.406 0.082 RESID 6 (V): 4.223 -0.199 ----- 1.326 2.202 0.050 RESID 7 (G): 1.588 ----- ----- 0.968 ----- 0.574 RESID 8 (H): -0.598 -0.011 ----- 0.381 -1.136 0.386 RESID 9 (L): 1.540 0.166 ----- -0.281 0.066 -0.123 DATA CS_STAT_INFO N RMS: 2.550 ppm Count: 8 Average Difference: -1.397 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.244 ppm Count: 9 Average Difference: -0.023 +/- 0.257 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: 1.219 ppm Count: 8 Average Difference: -0.953 +/- 0.813 ppm DATA CS_STAT_INFO CB RMS: 1.418 ppm Count: 7 Average Difference: -0.349 +/- 1.485 ppm DATA CS_STAT_INFO HN RMS: 0.302 ppm Count: 8 Average Difference: -0.152 +/- 0.279 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 121.091 -2.767 RESID 2 (N): HA 4.731 4.731 5.062 -0.331 RESID 2 (N): CA 53.633 53.633 52.980 0.653 RESID 2 (N): CB 39.584 39.584 39.349 0.235 RESID 2 (N): H 8.656 8.656 8.650 0.006 RESID 3 (H): N 119.429 119.429 121.939 -2.510 RESID 3 (H): HA 4.641 4.641 4.462 0.179 RESID 3 (H): CA 56.454 56.454 56.832 -0.378 RESID 3 (H): CB 29.156 29.156 30.267 -1.111 RESID 3 (H): H 8.631 8.631 8.966 -0.335 RESID 4 (W): N 121.628 121.628 120.472 1.156 RESID 4 (W): HA 4.637 4.637 4.599 0.038 RESID 4 (W): CA 58.460 58.460 55.961 2.499 RESID 4 (W): CB 30.116 30.116 29.436 0.680 RESID 4 (W): H 8.180 8.180 7.945 0.235 RESID 5 (A): N 124.735 124.735 119.512 5.223 RESID 5 (A): HA 4.280 4.280 3.655 0.625 RESID 5 (A): CA 53.638 53.638 52.192 1.446 RESID 5 (A): CB 19.533 19.533 17.125 2.408 RESID 5 (A): H 8.185 8.185 8.102 0.083 RESID 6 (V): N 118.354 118.354 114.204 4.150 RESID 6 (V): HA 3.962 3.962 4.169 -0.207 RESID 6 (V): CA 64.087 64.087 62.775 1.312 RESID 6 (V): CB 32.991 32.991 30.794 2.196 RESID 6 (V): H 7.883 7.883 7.837 0.046 RESID 7 (G): N 110.265 110.265 108.747 1.518 RESID 7 (G): CA 46.064 46.064 45.091 0.973 RESID 7 (G): H 8.305 8.305 7.739 0.566 RESID 8 (H): N 117.542 117.542 117.882 -0.340 RESID 8 (H): HA 4.624 4.624 4.672 -0.048 RESID 8 (H): CA 56.454 56.454 55.989 0.466 RESID 8 (H): CB 29.448 29.448 30.424 -0.976 RESID 8 (H): H 8.143 8.143 7.899 0.244 RESID 9 (L): N 122.248 122.248 121.669 0.579 RESID 9 (L): HA 4.322 4.322 4.182 0.140 RESID 9 (L): CA 56.324 56.324 56.552 -0.228 RESID 9 (L): CB 42.963 42.963 42.762 0.201 RESID 9 (L): H 8.224 8.224 8.470 -0.246 N HA C CA CB H RESID 3 (H): -2.510 0.179 ----- -0.378 -1.111 -0.335 RESID 4 (W): 1.156 0.038 ----- 2.499 0.680 0.235 RESID 5 (A): 5.223 0.625 ----- 1.446 2.408 0.083 RESID 6 (V): 4.150 -0.207 ----- 1.312 2.196 0.046 RESID 7 (G): 1.518 ----- ----- 0.973 ----- 0.566 RESID 8 (H): -0.340 -0.048 ----- 0.466 -0.976 0.244 RESID 9 (L): 0.579 0.140 ----- -0.228 0.201 -0.246 DATA CS_STAT_INFO N RMS: 2.796 ppm Count: 8 Average Difference: -0.876 +/- 2.839 ppm DATA CS_STAT_INFO HA RMS: 0.261 ppm Count: 9 Average Difference: -0.026 +/- 0.275 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: 1.217 ppm Count: 8 Average Difference: -0.843 +/- 0.938 ppm DATA CS_STAT_INFO CB RMS: 1.382 ppm Count: 7 Average Difference: -0.519 +/- 1.383 ppm DATA CS_STAT_INFO HN RMS: 0.278 ppm Count: 8 Average Difference: -0.075 +/- 0.286 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.215 0.109 RESID 2 (N): HA 4.731 4.731 5.045 -0.314 RESID 2 (N): CA 53.633 53.633 52.397 1.236 RESID 2 (N): CB 39.584 39.584 41.238 -1.654 RESID 2 (N): H 8.656 8.656 8.158 0.498 RESID 3 (H): N 119.429 119.429 119.135 0.294 RESID 3 (H): HA 4.641 4.641 4.491 0.150 RESID 3 (H): CA 56.454 56.454 58.231 -1.777 RESID 3 (H): CB 29.156 29.156 30.006 -0.850 RESID 3 (H): H 8.631 8.631 8.892 -0.261 RESID 4 (W): N 121.628 121.628 119.950 1.678 RESID 4 (W): HA 4.637 4.637 4.477 0.160 RESID 4 (W): CA 58.460 58.460 56.300 2.160 RESID 4 (W): CB 30.116 30.116 29.281 0.835 RESID 4 (W): H 8.180 8.180 8.252 -0.072 RESID 5 (A): N 124.735 124.735 119.625 5.110 RESID 5 (A): HA 4.280 4.280 3.624 0.656 RESID 5 (A): CA 53.638 53.638 52.152 1.486 RESID 5 (A): CB 19.533 19.533 17.107 2.426 RESID 5 (A): H 8.185 8.185 8.041 0.144 RESID 6 (V): N 118.354 118.354 114.082 4.272 RESID 6 (V): HA 3.962 3.962 4.158 -0.196 RESID 6 (V): CA 64.087 64.087 62.770 1.317 RESID 6 (V): CB 32.991 32.991 30.779 2.212 RESID 6 (V): H 7.883 7.883 7.801 0.082 RESID 7 (G): N 110.265 110.265 108.653 1.612 RESID 7 (G): CA 46.064 46.064 45.087 0.977 RESID 7 (G): H 8.305 8.305 7.717 0.588 RESID 8 (H): N 117.542 117.542 118.126 -0.584 RESID 8 (H): HA 4.624 4.624 4.628 -0.004 RESID 8 (H): CA 56.454 56.454 56.043 0.411 RESID 8 (H): CB 29.448 29.448 30.531 -1.083 RESID 8 (H): H 8.143 8.143 7.750 0.393 RESID 9 (L): N 122.248 122.248 120.848 1.400 RESID 9 (L): HA 4.322 4.322 4.140 0.182 RESID 9 (L): CA 56.324 56.324 56.734 -0.410 RESID 9 (L): CB 42.963 42.963 42.859 0.104 RESID 9 (L): H 8.224 8.224 8.333 -0.109 N HA C CA CB H RESID 3 (H): 0.294 0.150 ----- -1.777 -0.850 -0.261 RESID 4 (W): 1.678 0.160 ----- 2.160 0.835 -0.072 RESID 5 (A): 5.110 0.656 ----- 1.486 2.426 0.144 RESID 6 (V): 4.272 -0.196 ----- 1.317 2.212 0.082 RESID 7 (G): 1.612 ----- ----- 0.977 ----- 0.588 RESID 8 (H): -0.584 -0.004 ----- 0.411 -1.083 0.393 RESID 9 (L): 1.400 0.182 ----- -0.410 0.104 -0.109 DATA CS_STAT_INFO N RMS: 2.554 ppm Count: 8 Average Difference: -1.736 +/- 2.002 ppm DATA CS_STAT_INFO HA RMS: 0.270 ppm Count: 9 Average Difference: -0.055 +/- 0.281 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: 1.350 ppm Count: 8 Average Difference: -0.675 +/- 1.250 ppm DATA CS_STAT_INFO CB RMS: 1.518 ppm Count: 7 Average Difference: -0.284 +/- 1.610 ppm DATA CS_STAT_INFO HN RMS: 0.328 ppm Count: 8 Average Difference: -0.158 +/- 0.307 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 118.679 -0.355 RESID 2 (N): HA 4.731 4.731 5.024 -0.293 RESID 2 (N): CA 53.633 53.633 52.437 1.196 RESID 2 (N): CB 39.584 39.584 40.729 -1.145 RESID 2 (N): H 8.656 8.656 8.602 0.054 RESID 3 (H): N 119.429 119.429 118.309 1.120 RESID 3 (H): HA 4.641 4.641 4.714 -0.073 RESID 3 (H): CA 56.454 56.454 56.425 0.028 RESID 3 (H): CB 29.156 29.156 30.335 -1.179 RESID 3 (H): H 8.631 8.631 9.128 -0.497 RESID 4 (W): N 121.628 121.628 122.016 -0.388 RESID 4 (W): HA 4.637 4.637 4.742 -0.105 RESID 4 (W): CA 58.460 58.460 56.037 2.423 RESID 4 (W): CB 30.116 30.116 29.519 0.597 RESID 4 (W): H 8.180 8.180 8.040 0.140 RESID 5 (A): N 124.735 124.735 119.920 4.815 RESID 5 (A): HA 4.280 4.280 3.663 0.617 RESID 5 (A): CA 53.638 53.638 52.152 1.486 RESID 5 (A): CB 19.533 19.533 17.168 2.365 RESID 5 (A): H 8.185 8.185 8.117 0.068 RESID 6 (V): N 118.354 118.354 114.140 4.214 RESID 6 (V): HA 3.962 3.962 4.186 -0.224 RESID 6 (V): CA 64.087 64.087 62.967 1.120 RESID 6 (V): CB 32.991 32.991 30.940 2.051 RESID 6 (V): H 7.883 7.883 7.795 0.088 RESID 7 (G): N 110.265 110.265 108.742 1.523 RESID 7 (G): CA 46.064 46.064 45.100 0.964 RESID 7 (G): H 8.305 8.305 7.738 0.567 RESID 8 (H): N 117.542 117.542 117.872 -0.330 RESID 8 (H): HA 4.624 4.624 4.670 -0.046 RESID 8 (H): CA 56.454 56.454 55.982 0.472 RESID 8 (H): CB 29.448 29.448 30.420 -0.972 RESID 8 (H): H 8.143 8.143 7.891 0.252 RESID 9 (L): N 122.248 122.248 121.423 0.825 RESID 9 (L): HA 4.322 4.322 4.182 0.140 RESID 9 (L): CA 56.324 56.324 56.533 -0.209 RESID 9 (L): CB 42.963 42.963 42.585 0.378 RESID 9 (L): H 8.224 8.224 8.397 -0.173 N HA C CA CB H RESID 3 (H): 1.120 -0.073 ----- 0.028 -1.179 -0.497 RESID 4 (W): -0.388 -0.105 ----- 2.423 0.597 0.140 RESID 5 (A): 4.815 0.617 ----- 1.486 2.365 0.068 RESID 6 (V): 4.214 -0.224 ----- 1.120 2.051 0.088 RESID 7 (G): 1.523 ----- ----- 0.964 ----- 0.567 RESID 8 (H): -0.330 -0.046 ----- 0.472 -0.972 0.252 RESID 9 (L): 0.825 0.140 ----- -0.209 0.378 -0.173 DATA CS_STAT_INFO N RMS: 2.387 ppm Count: 8 Average Difference: -1.428 +/- 2.045 ppm DATA CS_STAT_INFO HA RMS: 0.251 ppm Count: 9 Average Difference: 0.016 +/- 0.266 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: 1.223 ppm Count: 8 Average Difference: -0.935 +/- 0.842 ppm DATA CS_STAT_INFO CB RMS: 1.411 ppm Count: 7 Average Difference: -0.299 +/- 1.490 ppm DATA CS_STAT_INFO HN RMS: 0.295 ppm Count: 8 Average Difference: -0.062 +/- 0.308 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (N): N 118.324 118.324 119.414 -1.090 RESID 2 (N): HA 4.731 4.731 5.009 -0.278 RESID 2 (N): CA 53.633 53.633 52.548 1.085 RESID 2 (N): CB 39.584 39.584 39.423 0.161 RESID 2 (N): H 8.656 8.656 8.415 0.241 RESID 3 (H): N 119.429 119.429 120.271 -0.842 RESID 3 (H): HA 4.641 4.641 4.633 0.008 RESID 3 (H): CA 56.454 56.454 56.474 -0.020 RESID 3 (H): CB 29.156 29.156 30.115 -0.959 RESID 3 (H): H 8.631 8.631 8.850 -0.219 RESID 4 (W): N 121.628 121.628 120.144 1.484 RESID 4 (W): HA 4.637 4.637 4.589 0.048 RESID 4 (W): CA 58.460 58.460 56.325 2.135 RESID 4 (W): CB 30.116 30.116 29.368 0.748 RESID 4 (W): H 8.180 8.180 8.308 -0.128 RESID 5 (A): N 124.735 124.735 119.625 5.110 RESID 5 (A): HA 4.280 4.280 3.638 0.642 RESID 5 (A): CA 53.638 53.638 52.177 1.461 RESID 5 (A): CB 19.533 19.533 17.126 2.407 RESID 5 (A): H 8.185 8.185 8.072 0.113 RESID 6 (V): N 118.354 118.354 114.092 4.262 RESID 6 (V): HA 3.962 3.962 4.163 -0.201 RESID 6 (V): CA 64.087 64.087 62.784 1.303 RESID 6 (V): CB 32.991 32.991 30.761 2.230 RESID 6 (V): H 7.883 7.883 7.819 0.064 RESID 7 (G): N 110.265 110.265 108.707 1.558 RESID 7 (G): CA 46.064 46.064 45.093 0.971 RESID 7 (G): H 8.305 8.305 7.728 0.577 RESID 8 (H): N 117.542 117.542 118.177 -0.635 RESID 8 (H): HA 4.624 4.624 4.632 -0.008 RESID 8 (H): CA 56.454 56.454 56.019 0.435 RESID 8 (H): CB 29.448 29.448 30.516 -1.068 RESID 8 (H): H 8.143 8.143 7.757 0.386 RESID 9 (L): N 122.248 122.248 120.849 1.399 RESID 9 (L): HA 4.322 4.322 4.145 0.177 RESID 9 (L): CA 56.324 56.324 56.646 -0.322 RESID 9 (L): CB 42.963 42.963 42.865 0.098 RESID 9 (L): H 8.224 8.224 8.348 -0.124 N HA C CA CB H RESID 3 (H): -0.842 0.008 ----- -0.020 -0.959 -0.219 RESID 4 (W): 1.484 0.048 ----- 2.135 0.748 -0.128 RESID 5 (A): 5.110 0.642 ----- 1.461 2.407 0.113 RESID 6 (V): 4.262 -0.201 ----- 1.303 2.230 0.064 RESID 7 (G): 1.558 ----- ----- 0.971 ----- 0.577 RESID 8 (H): -0.635 -0.008 ----- 0.435 -1.068 0.386 RESID 9 (L): 1.399 0.177 ----- -0.322 0.098 -0.124 DATA CS_STAT_INFO N RMS: 2.578 ppm Count: 8 Average Difference: -1.406 +/- 2.310 ppm DATA CS_STAT_INFO HA RMS: 0.253 ppm Count: 9 Average Difference: -0.026 +/- 0.267 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: 1.162 ppm Count: 8 Average Difference: -0.881 +/- 0.810 ppm DATA CS_STAT_INFO CB RMS: 1.385 ppm Count: 7 Average Difference: -0.517 +/- 1.388 ppm DATA CS_STAT_INFO HN RMS: 0.282 ppm Count: 8 Average Difference: -0.114 +/- 0.276 ppm