For BMRB entry 19674: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 121.475 -0.627 RESID 2 (L): HA 4.242 4.242 4.708 -0.466 RESID 2 (L): CA 55.178 55.178 56.359 -1.181 RESID 2 (L): CB 42.217 42.217 44.613 -2.396 RESID 2 (L): H 8.184 8.184 8.480 -0.296 RESID 3 (V): N 124.469 124.469 113.027 11.442 RESID 3 (V): HA 4.410 4.410 4.685 -0.275 RESID 3 (V): CA 59.827 59.827 58.382 1.445 RESID 3 (V): CB 32.719 32.719 33.532 -0.813 RESID 3 (V): H 8.387 8.387 7.572 0.815 RESID 4 (P): HA 4.375 4.375 4.519 -0.144 RESID 4 (P): CA 63.493 63.493 63.582 -0.089 RESID 4 (P): CB 32.186 32.186 30.137 2.049 RESID 5 (S): N 116.475 116.475 115.409 1.066 RESID 5 (S): HA 4.449 4.449 4.526 -0.077 RESID 5 (S): CA 58.367 58.367 58.203 0.164 RESID 5 (S): CB 64.128 64.128 64.038 0.090 RESID 5 (S): H 8.408 8.408 8.255 0.153 RESID 6 (G): N 110.710 110.710 109.918 0.792 RESID 6 (G): CA 44.603 44.603 44.585 0.018 RESID 6 (G): H 8.227 8.227 8.243 -0.016 RESID 7 (P): HA 4.402 4.402 4.380 0.022 RESID 7 (P): CA 63.244 63.244 62.723 0.521 RESID 7 (P): CB 32.212 32.212 32.432 -0.220 RESID 8 (N): N 120.140 120.140 116.481 3.659 RESID 8 (N): HA 4.923 4.923 4.627 0.296 RESID 8 (N): CA 51.392 51.392 53.440 -2.048 RESID 8 (N): CB 38.826 38.826 37.071 1.755 RESID 8 (N): H 8.538 8.538 8.556 -0.018 RESID 9 (P): HA 4.416 4.416 4.638 -0.222 RESID 9 (P): CB 32.211 32.211 31.590 0.621 RESID 10 (L): N 105.649 105.649 125.257 -19.608 RESID 10 (L): HA 4.425 4.425 3.849 0.576 RESID 10 (L): CA 55.175 55.175 57.984 -2.809 RESID 10 (L): CB 42.355 42.355 40.776 1.579 RESID 10 (L): H 8.696 8.696 8.340 0.356 RESID 11 (H): N 118.257 118.257 117.999 0.258 RESID 11 (H): HA 4.678 4.678 4.468 0.210 RESID 11 (H): CA 54.573 54.573 56.396 -1.823 RESID 11 (H): CB 29.172 29.172 31.496 -2.324 RESID 11 (H): H 8.213 8.213 8.154 0.059 N HA C CA CB H RESID 3 (V): 11.442 -0.275 ----- 1.445 -0.813 0.815 RESID 4 (P): ----- -0.144 ----- -0.089 2.049 ----- RESID 5 (S): 1.066 -0.077 ----- 0.164 0.090 0.153 RESID 6 (G): 0.792 ----- ----- 0.018 ----- -0.016 RESID 7 (P): ----- 0.022 ----- 0.521 -0.220 ----- RESID 8 (N): 3.659 0.296 ----- -2.048 1.755 -0.018 RESID 9 (P): ----- -0.222 ----- ----- 0.621 ----- RESID 10 (L): -19.608 0.576 ----- -2.809 1.579 0.356 RESID 11 (H): 0.258 0.210 ----- -1.823 -2.324 0.059 DATA CS_STAT_INFO N RMS: 8.710 ppm Count: 7 Average Difference: 0.431 +/- 9.396 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 11 Average Difference: -0.059 +/- 0.326 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: 1.460 ppm Count: 9 Average Difference: 0.645 +/- 1.390 ppm DATA CS_STAT_INFO CB RMS: 1.564 ppm Count: 9 Average Difference: -0.038 +/- 1.659 ppm DATA CS_STAT_INFO HN RMS: 0.360 ppm Count: 7 Average Difference: -0.151 +/- 0.353 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 116.800 4.048 RESID 2 (L): HA 4.242 4.242 3.954 0.287 RESID 2 (L): CA 55.178 55.178 56.892 -1.714 RESID 2 (L): CB 42.217 42.217 41.679 0.538 RESID 2 (L): H 8.184 8.184 8.569 -0.385 RESID 3 (V): N 124.469 124.469 120.216 4.253 RESID 3 (V): HA 4.410 4.410 4.544 -0.134 RESID 3 (V): CA 59.827 59.827 59.025 0.802 RESID 3 (V): CB 32.719 32.719 34.607 -1.888 RESID 3 (V): H 8.387 8.387 7.526 0.861 RESID 4 (P): HA 4.375 4.375 4.777 -0.402 RESID 4 (P): CA 63.493 63.493 62.850 0.643 RESID 4 (P): CB 32.186 32.186 30.112 2.074 RESID 5 (S): N 116.475 116.475 116.399 0.076 RESID 5 (S): HA 4.449 4.449 4.605 -0.156 RESID 5 (S): CA 58.367 58.367 57.653 0.714 RESID 5 (S): CB 64.128 64.128 66.084 -1.956 RESID 5 (S): H 8.408 8.408 8.323 0.085 RESID 6 (G): N 110.710 110.710 110.731 -0.021 RESID 6 (G): CA 44.603 44.603 44.548 0.055 RESID 6 (G): H 8.227 8.227 8.289 -0.062 RESID 7 (P): HA 4.402 4.402 4.417 -0.015 RESID 7 (P): CA 63.244 63.244 62.961 0.283 RESID 7 (P): CB 32.212 32.212 32.319 -0.107 RESID 8 (N): N 120.140 120.140 116.615 3.525 RESID 8 (N): HA 4.923 4.923 4.515 0.408 RESID 8 (N): CA 51.392 51.392 53.140 -1.748 RESID 8 (N): CB 38.826 38.826 37.660 1.167 RESID 8 (N): H 8.538 8.538 8.695 -0.157 RESID 9 (P): HA 4.416 4.416 4.580 -0.164 RESID 9 (P): CB 32.211 32.211 30.631 1.580 RESID 10 (L): N 105.649 105.649 118.190 -12.541 RESID 10 (L): HA 4.425 4.425 3.806 0.619 RESID 10 (L): CA 55.175 55.175 57.675 -2.500 RESID 10 (L): CB 42.355 42.355 40.663 1.692 RESID 10 (L): H 8.696 8.696 8.815 -0.119 RESID 11 (H): N 118.257 118.257 120.378 -2.121 RESID 11 (H): HA 4.678 4.678 4.642 0.036 RESID 11 (H): CA 54.573 54.573 55.464 -0.891 RESID 11 (H): CB 29.172 29.172 28.006 1.165 RESID 11 (H): H 8.213 8.213 8.134 0.079 N HA C CA CB H RESID 3 (V): 4.253 -0.134 ----- 0.802 -1.888 0.861 RESID 4 (P): ----- -0.402 ----- 0.643 2.074 ----- RESID 5 (S): 0.076 -0.156 ----- 0.714 -1.956 0.085 RESID 6 (G): -0.021 ----- ----- 0.055 ----- -0.062 RESID 7 (P): ----- -0.015 ----- 0.283 -0.107 ----- RESID 8 (N): 3.525 0.408 ----- -1.748 1.167 -0.157 RESID 9 (P): ----- -0.164 ----- ----- 1.580 ----- RESID 10 (L): -12.541 0.619 ----- -2.500 1.692 -0.119 RESID 11 (H): -2.121 0.036 ----- -0.891 1.165 0.079 DATA CS_STAT_INFO N RMS: 5.460 ppm Count: 7 Average Difference: 0.397 +/- 5.882 ppm DATA CS_STAT_INFO HA RMS: 0.323 ppm Count: 11 Average Difference: -0.112 +/- 0.318 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: 1.277 ppm Count: 9 Average Difference: 0.484 +/- 1.254 ppm DATA CS_STAT_INFO CB RMS: 1.493 ppm Count: 9 Average Difference: -0.474 +/- 1.502 ppm DATA CS_STAT_INFO HN RMS: 0.367 ppm Count: 7 Average Difference: -0.043 +/- 0.394 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 121.380 -0.532 RESID 2 (L): HA 4.242 4.242 4.602 -0.360 RESID 2 (L): CA 55.178 55.178 54.859 0.319 RESID 2 (L): CB 42.217 42.217 43.969 -1.752 RESID 2 (L): H 8.184 8.184 8.207 -0.023 RESID 3 (V): N 124.469 124.469 120.643 3.826 RESID 3 (V): HA 4.410 4.410 3.930 0.480 RESID 3 (V): CA 59.827 59.827 61.481 -1.654 RESID 3 (V): CB 32.719 32.719 32.090 0.629 RESID 3 (V): H 8.387 8.387 8.381 0.006 RESID 4 (P): HA 4.375 4.375 4.495 -0.120 RESID 4 (P): CA 63.493 63.493 63.722 -0.229 RESID 4 (P): CB 32.186 32.186 30.705 1.481 RESID 5 (S): N 116.475 116.475 118.825 -2.350 RESID 5 (S): HA 4.449 4.449 4.555 -0.106 RESID 5 (S): CA 58.367 58.367 57.481 0.886 RESID 5 (S): CB 64.128 64.128 65.796 -1.668 RESID 5 (S): H 8.408 8.408 8.371 0.037 RESID 6 (G): N 110.710 110.710 109.680 1.030 RESID 6 (G): CA 44.603 44.603 44.442 0.161 RESID 6 (G): H 8.227 8.227 8.293 -0.066 RESID 7 (P): HA 4.402 4.402 4.488 -0.086 RESID 7 (P): CA 63.244 63.244 62.600 0.644 RESID 7 (P): CB 32.212 32.212 32.361 -0.149 RESID 8 (N): N 120.140 120.140 116.293 3.847 RESID 8 (N): HA 4.923 4.923 4.466 0.457 RESID 8 (N): CA 51.392 51.392 53.281 -1.889 RESID 8 (N): CB 38.826 38.826 37.453 1.373 RESID 8 (N): H 8.538 8.538 8.574 -0.036 RESID 9 (P): HA 4.416 4.416 4.341 0.075 RESID 9 (P): CB 32.211 32.211 32.440 -0.229 RESID 10 (L): N 105.649 105.649 118.260 -12.611 RESID 10 (L): HA 4.425 4.425 4.143 0.282 RESID 10 (L): CA 55.175 55.175 56.849 -1.675 RESID 10 (L): CB 42.355 42.355 41.909 0.446 RESID 10 (L): H 8.696 8.696 8.408 0.288 RESID 11 (H): N 118.257 118.257 117.846 0.411 RESID 11 (H): HA 4.678 4.678 4.700 -0.022 RESID 11 (H): CA 54.573 54.573 55.333 -0.760 RESID 11 (H): CB 29.172 29.172 28.602 0.570 RESID 11 (H): H 8.213 8.213 8.289 -0.076 N HA C CA CB H RESID 3 (V): 3.826 0.480 ----- -1.654 0.629 0.006 RESID 4 (P): ----- -0.120 ----- -0.229 1.481 ----- RESID 5 (S): -2.350 -0.106 ----- 0.886 -1.668 0.037 RESID 6 (G): 1.030 ----- ----- 0.161 ----- -0.066 RESID 7 (P): ----- -0.086 ----- 0.644 -0.149 ----- RESID 8 (N): 3.847 0.457 ----- -1.889 1.373 -0.036 RESID 9 (P): ----- 0.075 ----- ----- -0.229 ----- RESID 10 (L): -12.611 0.282 ----- -1.675 0.446 0.288 RESID 11 (H): 0.411 -0.022 ----- -0.760 0.570 -0.076 DATA CS_STAT_INFO N RMS: 5.285 ppm Count: 7 Average Difference: 0.911 +/- 5.623 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 11 Average Difference: -0.121 +/- 0.282 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: 1.109 ppm Count: 9 Average Difference: 0.466 +/- 1.067 ppm DATA CS_STAT_INFO CB RMS: 1.102 ppm Count: 9 Average Difference: -0.078 +/- 1.166 ppm DATA CS_STAT_INFO HN RMS: 0.117 ppm Count: 7 Average Difference: -0.019 +/- 0.125 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 123.726 -2.878 RESID 2 (L): HA 4.242 4.242 4.445 -0.203 RESID 2 (L): CA 55.178 55.178 55.570 -0.392 RESID 2 (L): CB 42.217 42.217 43.318 -1.101 RESID 2 (L): H 8.184 8.184 8.281 -0.097 RESID 3 (V): N 124.469 124.469 124.059 0.410 RESID 3 (V): HA 4.410 4.410 3.832 0.578 RESID 3 (V): CA 59.827 59.827 62.362 -2.535 RESID 3 (V): CB 32.719 32.719 31.801 0.918 RESID 3 (V): H 8.387 8.387 8.085 0.302 RESID 4 (P): HA 4.375 4.375 4.333 0.042 RESID 4 (P): CA 63.493 63.493 63.514 -0.021 RESID 4 (P): CB 32.186 32.186 30.690 1.496 RESID 5 (S): N 116.475 116.475 119.292 -2.817 RESID 5 (S): HA 4.449 4.449 4.518 -0.069 RESID 5 (S): CA 58.367 58.367 58.610 -0.243 RESID 5 (S): CB 64.128 64.128 64.366 -0.238 RESID 5 (S): H 8.408 8.408 8.124 0.284 RESID 6 (G): N 110.710 110.710 112.737 -2.027 RESID 6 (G): CA 44.603 44.603 44.258 0.345 RESID 6 (G): H 8.227 8.227 8.235 -0.008 RESID 7 (P): HA 4.402 4.402 4.559 -0.157 RESID 7 (P): CA 63.244 63.244 62.590 0.654 RESID 7 (P): CB 32.212 32.212 32.408 -0.196 RESID 8 (N): N 120.140 120.140 117.476 2.664 RESID 8 (N): HA 4.923 4.923 4.551 0.372 RESID 8 (N): CA 51.392 51.392 53.334 -1.942 RESID 8 (N): CB 38.826 38.826 37.608 1.218 RESID 8 (N): H 8.538 8.538 8.629 -0.091 RESID 9 (P): HA 4.416 4.416 4.486 -0.070 RESID 9 (P): CB 32.211 32.211 32.978 -0.767 RESID 10 (L): N 105.649 105.649 119.625 -13.976 RESID 10 (L): HA 4.425 4.425 4.036 0.389 RESID 10 (L): CA 55.175 55.175 57.111 -1.937 RESID 10 (L): CB 42.355 42.355 42.502 -0.147 RESID 10 (L): H 8.696 8.696 8.574 0.122 RESID 11 (H): N 118.257 118.257 116.373 1.884 RESID 11 (H): HA 4.678 4.678 4.623 0.055 RESID 11 (H): CA 54.573 54.573 54.025 0.548 RESID 11 (H): CB 29.172 29.172 27.869 1.303 RESID 11 (H): H 8.213 8.213 8.263 -0.050 N HA C CA CB H RESID 3 (V): 0.410 0.578 ----- -2.535 0.918 0.302 RESID 4 (P): ----- 0.042 ----- -0.021 1.496 ----- RESID 5 (S): -2.817 -0.069 ----- -0.243 -0.238 0.284 RESID 6 (G): -2.027 ----- ----- 0.345 ----- -0.008 RESID 7 (P): ----- -0.157 ----- 0.654 -0.196 ----- RESID 8 (N): 2.664 0.372 ----- -1.942 1.218 -0.091 RESID 9 (P): ----- -0.070 ----- ----- -0.767 ----- RESID 10 (L): -13.976 0.389 ----- -1.937 -0.147 0.122 RESID 11 (H): 1.884 0.055 ----- 0.548 1.303 -0.050 DATA CS_STAT_INFO N RMS: 5.688 ppm Count: 7 Average Difference: 2.391 +/- 5.574 ppm DATA CS_STAT_INFO HA RMS: 0.291 ppm Count: 11 Average Difference: -0.146 +/- 0.264 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: 1.291 ppm Count: 9 Average Difference: 0.614 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 0.953 ppm Count: 9 Average Difference: -0.276 +/- 0.968 ppm DATA CS_STAT_INFO HN RMS: 0.172 ppm Count: 7 Average Difference: -0.066 +/- 0.172 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 124.324 -3.476 RESID 2 (L): HA 4.242 4.242 4.560 -0.318 RESID 2 (L): CA 55.178 55.178 55.484 -0.306 RESID 2 (L): CB 42.217 42.217 42.651 -0.434 RESID 2 (L): H 8.184 8.184 8.425 -0.241 RESID 3 (V): N 124.469 124.469 121.068 3.401 RESID 3 (V): HA 4.410 4.410 4.294 0.116 RESID 3 (V): CA 59.827 59.827 59.646 0.181 RESID 3 (V): CB 32.719 32.719 32.763 -0.044 RESID 3 (V): H 8.387 8.387 7.884 0.503 RESID 4 (P): HA 4.375 4.375 4.486 -0.111 RESID 4 (P): CA 63.493 63.493 63.119 0.374 RESID 4 (P): CB 32.186 32.186 31.539 0.647 RESID 5 (S): N 116.475 116.475 120.544 -4.069 RESID 5 (S): HA 4.449 4.449 4.584 -0.135 RESID 5 (S): CA 58.367 58.367 57.033 1.333 RESID 5 (S): CB 64.128 64.128 63.394 0.734 RESID 5 (S): H 8.408 8.408 8.044 0.364 RESID 6 (G): N 110.710 110.710 114.402 -3.692 RESID 6 (G): CA 44.603 44.603 44.488 0.115 RESID 6 (G): H 8.227 8.227 8.085 0.142 RESID 7 (P): HA 4.402 4.402 4.366 0.036 RESID 7 (P): CA 63.244 63.244 62.911 0.333 RESID 7 (P): CB 32.212 32.212 31.800 0.412 RESID 8 (N): N 120.140 120.140 117.956 2.184 RESID 8 (N): HA 4.923 4.923 4.448 0.475 RESID 8 (N): CA 51.392 51.392 53.459 -2.067 RESID 8 (N): CB 38.826 38.826 36.610 2.216 RESID 8 (N): H 8.538 8.538 8.674 -0.136 RESID 9 (P): HA 4.416 4.416 4.220 0.196 RESID 9 (P): CB 32.211 32.211 31.967 0.244 RESID 10 (L): N 105.649 105.649 115.155 -9.506 RESID 10 (L): HA 4.425 4.425 4.500 -0.075 RESID 10 (L): CA 55.175 55.175 55.216 -0.041 RESID 10 (L): CB 42.355 42.355 43.231 -0.876 RESID 10 (L): H 8.696 8.696 7.809 0.887 RESID 11 (H): N 118.257 118.257 116.827 1.430 RESID 11 (H): HA 4.678 4.678 4.590 0.088 RESID 11 (H): CA 54.573 54.573 56.082 -1.509 RESID 11 (H): CB 29.172 29.172 32.075 -2.903 RESID 11 (H): H 8.213 8.213 7.845 0.368 N HA C CA CB H RESID 3 (V): 3.401 0.116 ----- 0.181 -0.044 0.503 RESID 4 (P): ----- -0.111 ----- 0.374 0.647 ----- RESID 5 (S): -4.069 -0.135 ----- 1.333 0.734 0.364 RESID 6 (G): -3.692 ----- ----- 0.115 ----- 0.142 RESID 7 (P): ----- 0.036 ----- 0.333 0.412 ----- RESID 8 (N): 2.184 0.475 ----- -2.067 2.216 -0.136 RESID 9 (P): ----- 0.196 ----- ----- 0.244 ----- RESID 10 (L): -9.506 -0.075 ----- -0.041 -0.876 0.887 RESID 11 (H): 1.430 0.088 ----- -1.509 -2.903 0.368 DATA CS_STAT_INFO N RMS: 4.645 ppm Count: 7 Average Difference: 1.961 +/- 4.548 ppm DATA CS_STAT_INFO HA RMS: 0.267 ppm Count: 11 Average Difference: -0.101 +/- 0.259 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: 0.984 ppm Count: 9 Average Difference: 0.176 +/- 1.027 ppm DATA CS_STAT_INFO CB RMS: 1.311 ppm Count: 9 Average Difference: 0.000 +/- 1.391 ppm DATA CS_STAT_INFO HN RMS: 0.448 ppm Count: 7 Average Difference: -0.270 +/- 0.386 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 125.734 -4.886 RESID 2 (L): HA 4.242 4.242 4.453 -0.211 RESID 2 (L): CA 55.178 55.178 56.780 -1.602 RESID 2 (L): CB 42.217 42.217 42.441 -0.224 RESID 2 (L): H 8.184 8.184 8.373 -0.189 RESID 3 (V): N 124.469 124.469 116.364 8.105 RESID 3 (V): HA 4.410 4.410 4.504 -0.094 RESID 3 (V): CA 59.827 59.827 58.411 1.416 RESID 3 (V): CB 32.719 32.719 32.313 0.406 RESID 3 (V): H 8.387 8.387 7.845 0.542 RESID 4 (P): HA 4.375 4.375 4.587 -0.212 RESID 4 (P): CA 63.493 63.493 62.796 0.697 RESID 4 (P): CB 32.186 32.186 31.186 1.000 RESID 5 (S): N 116.475 116.475 120.514 -4.039 RESID 5 (S): HA 4.449 4.449 4.590 -0.141 RESID 5 (S): CA 58.367 58.367 57.431 0.936 RESID 5 (S): CB 64.128 64.128 63.187 0.941 RESID 5 (S): H 8.408 8.408 8.067 0.341 RESID 6 (G): N 110.710 110.710 113.447 -2.737 RESID 6 (G): CA 44.603 44.603 44.350 0.253 RESID 6 (G): H 8.227 8.227 7.994 0.233 RESID 7 (P): HA 4.402 4.402 4.409 -0.007 RESID 7 (P): CA 63.244 63.244 62.570 0.674 RESID 7 (P): CB 32.212 32.212 31.966 0.246 RESID 8 (N): N 120.140 120.140 116.417 3.723 RESID 8 (N): HA 4.923 4.923 4.501 0.422 RESID 8 (N): CA 51.392 51.392 53.519 -2.127 RESID 8 (N): CB 38.826 38.826 36.449 2.377 RESID 8 (N): H 8.538 8.538 8.709 -0.171 RESID 9 (P): HA 4.416 4.416 4.333 0.083 RESID 9 (P): CB 32.211 32.211 32.197 0.014 RESID 10 (L): N 105.649 105.649 114.660 -9.011 RESID 10 (L): HA 4.425 4.425 4.513 -0.088 RESID 10 (L): CA 55.175 55.175 54.538 0.637 RESID 10 (L): CB 42.355 42.355 41.996 0.359 RESID 10 (L): H 8.696 8.696 7.739 0.957 RESID 11 (H): N 118.257 118.257 117.892 0.365 RESID 11 (H): HA 4.678 4.678 4.712 -0.034 RESID 11 (H): CA 54.573 54.573 55.223 -0.650 RESID 11 (H): CB 29.172 29.172 29.577 -0.405 RESID 11 (H): H 8.213 8.213 7.965 0.248 N HA C CA CB H RESID 3 (V): 8.105 -0.094 ----- 1.416 0.406 0.542 RESID 4 (P): ----- -0.212 ----- 0.697 1.000 ----- RESID 5 (S): -4.039 -0.141 ----- 0.936 0.941 0.341 RESID 6 (G): -2.737 ----- ----- 0.253 ----- 0.233 RESID 7 (P): ----- -0.007 ----- 0.674 0.246 ----- RESID 8 (N): 3.723 0.422 ----- -2.127 2.377 -0.171 RESID 9 (P): ----- 0.083 ----- ----- 0.014 ----- RESID 10 (L): -9.011 -0.088 ----- 0.637 0.359 0.957 RESID 11 (H): 0.365 -0.034 ----- -0.650 -0.405 0.248 DATA CS_STAT_INFO N RMS: 5.458 ppm Count: 7 Average Difference: 1.211 +/- 5.749 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 11 Average Difference: -0.066 +/- 0.279 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: 1.145 ppm Count: 9 Average Difference: -0.026 +/- 1.214 ppm DATA CS_STAT_INFO CB RMS: 0.949 ppm Count: 9 Average Difference: -0.524 +/- 0.839 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 7 Average Difference: -0.280 +/- 0.399 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 122.947 -2.099 RESID 2 (L): HA 4.242 4.242 4.573 -0.331 RESID 2 (L): CA 55.178 55.178 54.545 0.633 RESID 2 (L): CB 42.217 42.217 41.952 0.265 RESID 2 (L): H 8.184 8.184 7.914 0.270 RESID 3 (V): N 124.469 124.469 122.713 1.756 RESID 3 (V): HA 4.410 4.410 3.902 0.508 RESID 3 (V): CA 59.827 59.827 62.142 -2.316 RESID 3 (V): CB 32.719 32.719 32.010 0.709 RESID 3 (V): H 8.387 8.387 8.311 0.076 RESID 4 (P): HA 4.375 4.375 4.433 -0.058 RESID 4 (P): CA 63.493 63.493 63.793 -0.300 RESID 4 (P): CB 32.186 32.186 31.615 0.571 RESID 5 (S): N 116.475 116.475 119.510 -3.035 RESID 5 (S): HA 4.449 4.449 4.628 -0.179 RESID 5 (S): CA 58.367 58.367 57.819 0.548 RESID 5 (S): CB 64.128 64.128 65.624 -1.496 RESID 5 (S): H 8.408 8.408 8.016 0.392 RESID 6 (G): N 110.710 110.710 110.951 -0.241 RESID 6 (G): CA 44.603 44.603 44.413 0.190 RESID 6 (G): H 8.227 8.227 8.205 0.022 RESID 7 (P): HA 4.402 4.402 4.485 -0.083 RESID 7 (P): CA 63.244 63.244 62.529 0.715 RESID 7 (P): CB 32.212 32.212 32.417 -0.205 RESID 8 (N): N 120.140 120.140 116.290 3.850 RESID 8 (N): HA 4.923 4.923 4.475 0.448 RESID 8 (N): CA 51.392 51.392 52.936 -1.544 RESID 8 (N): CB 38.826 38.826 37.718 1.107 RESID 8 (N): H 8.538 8.538 8.553 -0.015 RESID 9 (P): HA 4.416 4.416 4.407 0.009 RESID 9 (P): CB 32.211 32.211 32.369 -0.158 RESID 10 (L): N 105.649 105.649 117.595 -11.946 RESID 10 (L): HA 4.425 4.425 4.122 0.303 RESID 10 (L): CA 55.175 55.175 57.453 -2.279 RESID 10 (L): CB 42.355 42.355 41.928 0.427 RESID 10 (L): H 8.696 8.696 8.052 0.644 RESID 11 (H): N 118.257 118.257 117.558 0.699 RESID 11 (H): HA 4.678 4.678 4.730 -0.052 RESID 11 (H): CA 54.573 54.573 55.799 -1.226 RESID 11 (H): CB 29.172 29.172 27.819 1.353 RESID 11 (H): H 8.213 8.213 8.392 -0.179 N HA C CA CB H RESID 3 (V): 1.756 0.508 ----- -2.316 0.709 0.076 RESID 4 (P): ----- -0.058 ----- -0.300 0.571 ----- RESID 5 (S): -3.035 -0.179 ----- 0.548 -1.496 0.392 RESID 6 (G): -0.241 ----- ----- 0.190 ----- 0.022 RESID 7 (P): ----- -0.083 ----- 0.715 -0.205 ----- RESID 8 (N): 3.850 0.448 ----- -1.544 1.107 -0.015 RESID 9 (P): ----- 0.009 ----- ----- -0.158 ----- RESID 10 (L): -11.946 0.303 ----- -2.279 0.427 0.644 RESID 11 (H): 0.699 -0.052 ----- -1.226 1.353 -0.179 DATA CS_STAT_INFO N RMS: 4.997 ppm Count: 7 Average Difference: 1.574 +/- 5.123 ppm DATA CS_STAT_INFO HA RMS: 0.292 ppm Count: 11 Average Difference: -0.113 +/- 0.282 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: 1.324 ppm Count: 9 Average Difference: 0.620 +/- 1.241 ppm DATA CS_STAT_INFO CB RMS: 0.846 ppm Count: 9 Average Difference: -0.286 +/- 0.845 ppm DATA CS_STAT_INFO HN RMS: 0.312 ppm Count: 7 Average Difference: -0.173 +/- 0.280 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 125.769 -4.921 RESID 2 (L): HA 4.242 4.242 4.425 -0.183 RESID 2 (L): CA 55.178 55.178 56.895 -1.717 RESID 2 (L): CB 42.217 42.217 42.395 -0.178 RESID 2 (L): H 8.184 8.184 8.206 -0.022 RESID 3 (V): N 124.469 124.469 120.023 4.446 RESID 3 (V): HA 4.410 4.410 4.427 -0.017 RESID 3 (V): CA 59.827 59.827 58.943 0.884 RESID 3 (V): CB 32.719 32.719 33.282 -0.563 RESID 3 (V): H 8.387 8.387 7.509 0.878 RESID 4 (P): HA 4.375 4.375 4.624 -0.249 RESID 4 (P): CA 63.493 63.493 62.850 0.643 RESID 4 (P): CB 32.186 32.186 30.527 1.659 RESID 5 (S): N 116.475 116.475 119.407 -2.932 RESID 5 (S): HA 4.449 4.449 4.448 0.001 RESID 5 (S): CA 58.367 58.367 56.893 1.474 RESID 5 (S): CB 64.128 64.128 61.958 2.170 RESID 5 (S): H 8.408 8.408 8.051 0.357 RESID 6 (G): N 110.710 110.710 111.257 -0.547 RESID 6 (G): CA 44.603 44.603 44.590 0.013 RESID 6 (G): H 8.227 8.227 7.676 0.551 RESID 7 (P): HA 4.402 4.402 4.571 -0.169 RESID 7 (P): CA 63.244 63.244 62.509 0.735 RESID 7 (P): CB 32.212 32.212 32.294 -0.082 RESID 8 (N): N 120.140 120.140 117.226 2.914 RESID 8 (N): HA 4.923 4.923 4.458 0.465 RESID 8 (N): CA 51.392 51.392 53.112 -1.720 RESID 8 (N): CB 38.826 38.826 38.138 0.688 RESID 8 (N): H 8.538 8.538 8.832 -0.294 RESID 9 (P): HA 4.416 4.416 4.371 0.045 RESID 9 (P): CB 32.211 32.211 32.255 -0.044 RESID 10 (L): N 105.649 105.649 115.196 -9.547 RESID 10 (L): HA 4.425 4.425 4.612 -0.187 RESID 10 (L): CA 55.175 55.175 55.284 -0.109 RESID 10 (L): CB 42.355 42.355 41.727 0.628 RESID 10 (L): H 8.696 8.696 7.867 0.829 RESID 11 (H): N 118.257 118.257 117.235 1.022 RESID 11 (H): HA 4.678 4.678 4.617 0.061 RESID 11 (H): CA 54.573 54.573 55.995 -1.422 RESID 11 (H): CB 29.172 29.172 30.972 -1.800 RESID 11 (H): H 8.213 8.213 8.093 0.120 N HA C CA CB H RESID 3 (V): 4.446 -0.017 ----- 0.884 -0.563 0.878 RESID 4 (P): ----- -0.249 ----- 0.643 1.659 ----- RESID 5 (S): -2.932 0.001 ----- 1.474 2.170 0.357 RESID 6 (G): -0.547 ----- ----- 0.013 ----- 0.551 RESID 7 (P): ----- -0.169 ----- 0.735 -0.082 ----- RESID 8 (N): 2.914 0.465 ----- -1.720 0.688 -0.294 RESID 9 (P): ----- 0.045 ----- ----- -0.044 ----- RESID 10 (L): -9.547 -0.187 ----- -0.109 0.628 0.829 RESID 11 (H): 1.022 0.061 ----- -1.422 -1.800 0.120 DATA CS_STAT_INFO N RMS: 4.684 ppm Count: 7 Average Difference: 1.366 +/- 4.839 ppm DATA CS_STAT_INFO HA RMS: 0.287 ppm Count: 11 Average Difference: -0.072 +/- 0.291 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: 1.147 ppm Count: 9 Average Difference: 0.135 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 1.151 ppm Count: 9 Average Difference: -0.275 +/- 1.186 ppm DATA CS_STAT_INFO HN RMS: 0.533 ppm Count: 7 Average Difference: -0.346 +/- 0.438 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 121.358 -0.510 RESID 2 (L): HA 4.242 4.242 4.367 -0.125 RESID 2 (L): CA 55.178 55.178 56.506 -1.328 RESID 2 (L): CB 42.217 42.217 42.260 -0.043 RESID 2 (L): H 8.184 8.184 8.242 -0.058 RESID 3 (V): N 124.469 124.469 118.949 5.520 RESID 3 (V): HA 4.410 4.410 4.432 -0.022 RESID 3 (V): CA 59.827 59.827 59.513 0.314 RESID 3 (V): CB 32.719 32.719 32.267 0.452 RESID 3 (V): H 8.387 8.387 7.707 0.680 RESID 4 (P): HA 4.375 4.375 4.546 -0.171 RESID 4 (P): CA 63.493 63.493 62.965 0.528 RESID 4 (P): CB 32.186 32.186 30.319 1.867 RESID 5 (S): N 116.475 116.475 117.695 -1.220 RESID 5 (S): HA 4.449 4.449 4.635 -0.186 RESID 5 (S): CA 58.367 58.367 57.887 0.480 RESID 5 (S): CB 64.128 64.128 65.648 -1.520 RESID 5 (S): H 8.408 8.408 8.071 0.337 RESID 6 (G): N 110.710 110.710 112.235 -1.525 RESID 6 (G): CA 44.603 44.603 44.236 0.367 RESID 6 (G): H 8.227 8.227 8.551 -0.324 RESID 7 (P): HA 4.402 4.402 4.383 0.019 RESID 7 (P): CA 63.244 63.244 62.939 0.305 RESID 7 (P): CB 32.212 32.212 31.826 0.386 RESID 8 (N): N 120.140 120.140 120.042 0.098 RESID 8 (N): HA 4.923 4.923 4.494 0.429 RESID 8 (N): CA 51.392 51.392 53.224 -1.832 RESID 8 (N): CB 38.826 38.826 36.937 1.889 RESID 8 (N): H 8.538 8.538 8.712 -0.174 RESID 9 (P): HA 4.416 4.416 4.392 0.024 RESID 9 (P): CB 32.211 32.211 31.773 0.438 RESID 10 (L): N 105.649 105.649 114.831 -9.182 RESID 10 (L): HA 4.425 4.425 4.537 -0.113 RESID 10 (L): CA 55.175 55.175 54.553 0.622 RESID 10 (L): CB 42.355 42.355 41.857 0.498 RESID 10 (L): H 8.696 8.696 7.963 0.733 RESID 11 (H): N 118.257 118.257 119.902 -1.645 RESID 11 (H): HA 4.678 4.678 4.493 0.185 RESID 11 (H): CA 54.573 54.573 57.885 -3.312 RESID 11 (H): CB 29.172 29.172 30.844 -1.672 RESID 11 (H): H 8.213 8.213 7.995 0.218 N HA C CA CB H RESID 3 (V): 5.520 -0.022 ----- 0.314 0.452 0.680 RESID 4 (P): ----- -0.171 ----- 0.528 1.867 ----- RESID 5 (S): -1.220 -0.186 ----- 0.480 -1.520 0.337 RESID 6 (G): -1.525 ----- ----- 0.367 ----- -0.324 RESID 7 (P): ----- 0.019 ----- 0.305 0.386 ----- RESID 8 (N): 0.098 0.429 ----- -1.832 1.889 -0.174 RESID 9 (P): ----- 0.024 ----- ----- 0.438 ----- RESID 10 (L): -9.182 -0.113 ----- 0.622 0.498 0.733 RESID 11 (H): -1.645 0.185 ----- -3.312 -1.672 0.218 DATA CS_STAT_INFO N RMS: 4.167 ppm Count: 7 Average Difference: 1.209 +/- 4.308 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 11 Average Difference: -0.085 +/- 0.252 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: 1.387 ppm Count: 9 Average Difference: 0.428 +/- 1.399 ppm DATA CS_STAT_INFO CB RMS: 1.200 ppm Count: 9 Average Difference: -0.255 +/- 1.243 ppm DATA CS_STAT_INFO HN RMS: 0.431 ppm Count: 7 Average Difference: -0.202 +/- 0.411 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (L): N 120.848 120.848 123.568 -2.720 RESID 2 (L): HA 4.242 4.242 4.418 -0.176 RESID 2 (L): CA 55.178 55.178 54.350 0.828 RESID 2 (L): CB 42.217 42.217 40.115 2.102 RESID 2 (L): H 8.184 8.184 8.195 -0.011 RESID 3 (V): N 124.469 124.469 122.364 2.105 RESID 3 (V): HA 4.410 4.410 3.859 0.551 RESID 3 (V): CA 59.827 59.827 62.638 -2.811 RESID 3 (V): CB 32.719 32.719 31.229 1.490 RESID 3 (V): H 8.387 8.387 8.108 0.279 RESID 4 (P): HA 4.375 4.375 4.571 -0.196 RESID 4 (P): CA 63.493 63.493 63.053 0.440 RESID 4 (P): CB 32.186 32.186 32.169 0.017 RESID 5 (S): N 116.475 116.475 113.187 3.288 RESID 5 (S): HA 4.449 4.449 4.351 0.098 RESID 5 (S): CA 58.367 58.367 58.354 0.013 RESID 5 (S): CB 64.128 64.128 62.917 1.211 RESID 5 (S): H 8.408 8.408 8.075 0.333 RESID 6 (G): N 110.710 110.710 110.000 0.710 RESID 6 (G): CA 44.603 44.603 44.110 0.493 RESID 6 (G): H 8.227 8.227 7.995 0.232 RESID 7 (P): HA 4.402 4.402 4.491 -0.089 RESID 7 (P): CA 63.244 63.244 62.440 0.804 RESID 7 (P): CB 32.212 32.212 32.443 -0.231 RESID 8 (N): N 120.140 120.140 112.054 8.086 RESID 8 (N): HA 4.923 4.923 4.383 0.540 RESID 8 (N): CA 51.392 51.392 53.306 -1.914 RESID 8 (N): CB 38.826 38.826 36.422 2.405 RESID 8 (N): H 8.538 8.538 8.434 0.104 RESID 9 (P): HA 4.416 4.416 4.326 0.090 RESID 9 (P): CB 32.211 32.211 31.686 0.525 RESID 10 (L): N 105.649 105.649 121.533 -15.884 RESID 10 (L): HA 4.425 4.425 3.865 0.560 RESID 10 (L): CA 55.175 55.175 57.213 -2.038 RESID 10 (L): CB 42.355 42.355 40.970 1.385 RESID 10 (L): H 8.696 8.696 8.548 0.148 RESID 11 (H): N 118.257 118.257 116.506 1.751 RESID 11 (H): HA 4.678 4.678 4.866 -0.188 RESID 11 (H): CA 54.573 54.573 54.724 -0.151 RESID 11 (H): CB 29.172 29.172 31.849 -2.677 RESID 11 (H): H 8.213 8.213 8.114 0.099 N HA C CA CB H RESID 3 (V): 2.105 0.551 ----- -2.811 1.490 0.279 RESID 4 (P): ----- -0.196 ----- 0.440 0.017 ----- RESID 5 (S): 3.288 0.098 ----- 0.013 1.211 0.333 RESID 6 (G): 0.710 ----- ----- 0.493 ----- 0.232 RESID 7 (P): ----- -0.089 ----- 0.804 -0.231 ----- RESID 8 (N): 8.086 0.540 ----- -1.914 2.405 0.104 RESID 9 (P): ----- 0.090 ----- ----- 0.525 ----- RESID 10 (L): -15.884 0.560 ----- -2.038 1.385 0.148 RESID 11 (H): 1.751 -0.188 ----- -0.151 -2.677 0.099 DATA CS_STAT_INFO N RMS: 7.009 ppm Count: 7 Average Difference: 0.381 +/- 7.560 ppm DATA CS_STAT_INFO HA RMS: 0.316 ppm Count: 11 Average Difference: -0.078 +/- 0.321 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: 1.395 ppm Count: 9 Average Difference: 0.482 +/- 1.388 ppm DATA CS_STAT_INFO CB RMS: 1.609 ppm Count: 9 Average Difference: -0.692 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.202 ppm Count: 7 Average Difference: -0.169 +/- 0.119 ppm