For BMRB entry 19679: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 121.100 3.266 RESID 2 (Q): HA 4.431 4.431 4.378 0.053 RESID 2 (Q): CA 55.707 55.707 56.816 -1.109 RESID 2 (Q): CB 33.652 33.652 30.175 3.477 RESID 2 (Q): H 8.853 8.853 8.605 0.248 RESID 3 (V): N 124.217 124.217 118.909 5.308 RESID 3 (V): HA 4.436 4.436 4.588 -0.152 RESID 3 (V): CA 60.051 60.051 59.460 0.591 RESID 3 (V): CB 32.523 32.523 30.885 1.638 RESID 3 (V): H 8.506 8.506 8.000 0.506 RESID 4 (P): HA 4.367 4.367 4.881 -0.514 RESID 4 (P): CA 63.592 63.592 62.052 1.540 RESID 5 (S): N 116.653 116.653 113.436 3.217 RESID 5 (S): HA 4.451 4.451 4.684 -0.233 RESID 5 (S): CA 58.328 58.328 58.218 0.110 RESID 5 (S): CB 64.082 64.082 63.646 0.436 RESID 5 (S): H 8.429 8.429 8.853 -0.424 RESID 6 (G): N 110.693 110.693 110.419 0.274 RESID 6 (G): CA 44.595 44.595 45.524 -0.929 RESID 6 (G): H 8.242 8.242 7.625 0.617 RESID 7 (P): HA 4.394 4.394 4.729 -0.335 RESID 7 (P): CA 63.033 63.033 63.169 -0.136 RESID 7 (P): CB 32.142 32.142 31.974 0.168 RESID 8 (N): N 119.743 119.743 116.256 3.487 RESID 8 (N): HA 4.659 4.659 4.679 -0.021 RESID 8 (N): CA 53.219 53.219 50.626 2.593 RESID 8 (N): CB 38.892 38.892 38.894 -0.002 RESID 8 (N): H 8.332 8.332 7.670 0.662 RESID 9 (P): HA 4.575 4.575 4.540 0.035 RESID 9 (P): CA 62.377 62.377 63.218 -0.841 RESID 9 (P): CB 32.045 32.045 31.866 0.179 RESID 10 (L): N 120.411 120.411 121.463 -1.052 RESID 10 (L): HA 4.219 4.219 4.406 -0.187 RESID 10 (L): CA 55.284 55.284 54.767 0.517 RESID 10 (L): CB 42.046 42.046 40.783 1.263 RESID 10 (L): H 8.160 8.160 8.431 -0.271 RESID 11 (H): N 118.056 118.056 116.768 1.288 RESID 11 (H): HA 4.678 4.678 4.578 0.100 RESID 11 (H): CA 54.968 54.968 56.055 -1.087 RESID 11 (H): H 8.288 8.288 7.547 0.741 RESID 13 (K): N 105.346 105.346 115.482 -10.136 RESID 13 (K): HA 4.264 4.264 3.731 0.533 RESID 13 (K): CA 56.223 56.223 58.715 -2.492 RESID 13 (K): CB 32.468 32.468 31.886 0.582 RESID 13 (K): H 8.305 8.305 8.424 -0.119 N HA C CA CB H RESID 3 (V): 5.308 -0.152 ----- 0.591 1.638 0.506 RESID 4 (P): ----- -0.514 ----- 1.540 ----- ----- RESID 5 (S): 3.217 -0.233 ----- 0.110 0.436 -0.424 RESID 6 (G): 0.274 ----- ----- -0.929 ----- 0.617 RESID 7 (P): ----- -0.335 ----- -0.136 0.168 ----- RESID 8 (N): 3.487 -0.021 ----- 2.593 -0.002 0.662 RESID 9 (P): ----- 0.035 ----- -0.841 0.179 ----- RESID 10 (L): -1.052 -0.187 ----- 0.517 1.263 -0.271 RESID 11 (H): 1.288 0.100 ----- -1.087 ----- 0.741 RESID 13 (K): -10.136 0.533 ----- -2.492 0.582 -0.119 DATA CS_STAT_INFO N RMS: 4.568 ppm Count: 8 Average Difference: -0.707 +/- 4.825 ppm DATA CS_STAT_INFO HA RMS: 0.257 ppm Count: 12 Average Difference: 0.065 +/- 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: 1.346 ppm Count: 11 Average Difference: 0.113 +/- 1.407 ppm DATA CS_STAT_INFO CB RMS: 1.456 ppm Count: 8 Average Difference: -0.968 +/- 1.163 ppm DATA CS_STAT_INFO HN RMS: 0.494 ppm Count: 8 Average Difference: -0.245 +/- 0.459 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 120.206 4.160 RESID 2 (Q): HA 4.431 4.431 4.310 0.121 RESID 2 (Q): CA 55.707 55.707 57.416 -1.709 RESID 2 (Q): CB 33.652 33.652 29.748 3.904 RESID 2 (Q): H 8.853 8.853 8.685 0.168 RESID 3 (V): N 124.217 124.217 118.851 5.366 RESID 3 (V): HA 4.436 4.436 4.428 0.008 RESID 3 (V): CA 60.051 60.051 60.596 -0.545 RESID 3 (V): CB 32.523 32.523 32.079 0.444 RESID 3 (V): H 8.506 8.506 8.046 0.460 RESID 4 (P): HA 4.367 4.367 4.786 -0.419 RESID 4 (P): CA 63.592 63.592 61.922 1.670 RESID 5 (S): N 116.653 116.653 113.839 2.814 RESID 5 (S): HA 4.451 4.451 4.702 -0.251 RESID 5 (S): CA 58.328 58.328 58.102 0.226 RESID 5 (S): CB 64.082 64.082 63.795 0.287 RESID 5 (S): H 8.429 8.429 8.427 0.002 RESID 6 (G): N 110.693 110.693 109.424 1.269 RESID 6 (G): CA 44.595 44.595 45.355 -0.760 RESID 6 (G): H 8.242 8.242 7.615 0.627 RESID 7 (P): HA 4.394 4.394 4.341 0.053 RESID 7 (P): CA 63.033 63.033 62.408 0.625 RESID 7 (P): CB 32.142 32.142 32.255 -0.113 RESID 8 (N): N 119.743 119.743 115.704 4.039 RESID 8 (N): HA 4.659 4.659 4.670 -0.011 RESID 8 (N): CA 53.219 53.219 52.473 0.746 RESID 8 (N): CB 38.892 38.892 38.403 0.489 RESID 8 (N): H 8.332 8.332 8.193 0.139 RESID 9 (P): HA 4.575 4.575 4.354 0.221 RESID 9 (P): CA 62.377 62.377 63.483 -1.105 RESID 9 (P): CB 32.045 32.045 29.876 2.169 RESID 10 (L): N 120.411 120.411 122.547 -2.136 RESID 10 (L): HA 4.219 4.219 3.929 0.290 RESID 10 (L): CA 55.284 55.284 56.255 -0.971 RESID 10 (L): CB 42.046 42.046 40.601 1.445 RESID 10 (L): H 8.160 8.160 8.835 -0.675 RESID 11 (H): N 118.056 118.056 114.985 3.071 RESID 11 (H): HA 4.678 4.678 4.299 0.379 RESID 11 (H): CA 54.968 54.968 57.096 -2.128 RESID 11 (H): H 8.288 8.288 8.633 -0.345 RESID 13 (K): N 105.346 105.346 118.631 -13.285 RESID 13 (K): HA 4.264 4.264 4.519 -0.255 RESID 13 (K): CA 56.223 56.223 55.738 0.485 RESID 13 (K): CB 32.468 32.468 36.535 -4.067 RESID 13 (K): H 8.305 8.305 7.580 0.725 N HA C CA CB H RESID 3 (V): 5.366 0.008 ----- -0.545 0.444 0.460 RESID 4 (P): ----- -0.419 ----- 1.670 ----- ----- RESID 5 (S): 2.814 -0.251 ----- 0.226 0.287 0.002 RESID 6 (G): 1.269 ----- ----- -0.760 ----- 0.627 RESID 7 (P): ----- 0.053 ----- 0.625 -0.113 ----- RESID 8 (N): 4.039 -0.011 ----- 0.746 0.489 0.139 RESID 9 (P): ----- 0.221 ----- -1.105 2.169 ----- RESID 10 (L): -2.136 0.290 ----- -0.971 1.445 -0.675 RESID 11 (H): 3.071 0.379 ----- -2.128 ----- -0.345 RESID 13 (K): -13.285 -0.255 ----- 0.485 -4.067 0.725 DATA CS_STAT_INFO N RMS: 5.727 ppm Count: 8 Average Difference: -0.662 +/- 6.082 ppm DATA CS_STAT_INFO HA RMS: 0.249 ppm Count: 12 Average Difference: -0.056 +/- 0.253 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: 1.149 ppm Count: 11 Average Difference: 0.315 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 2.211 ppm Count: 8 Average Difference: -0.570 +/- 2.284 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 8 Average Difference: -0.138 +/- 0.478 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 122.825 1.541 RESID 2 (Q): HA 4.431 4.431 4.235 0.196 RESID 2 (Q): CA 55.707 55.707 57.632 -1.925 RESID 2 (Q): CB 33.652 33.652 29.549 4.103 RESID 2 (Q): H 8.853 8.853 8.588 0.265 RESID 3 (V): N 124.217 124.217 118.445 5.772 RESID 3 (V): HA 4.436 4.436 4.528 -0.092 RESID 3 (V): CA 60.051 60.051 60.103 -0.052 RESID 3 (V): CB 32.523 32.523 32.174 0.349 RESID 3 (V): H 8.506 8.506 7.868 0.638 RESID 4 (P): HA 4.367 4.367 4.774 -0.407 RESID 4 (P): CA 63.592 63.592 61.766 1.826 RESID 5 (S): N 116.653 116.653 114.938 1.715 RESID 5 (S): HA 4.451 4.451 4.694 -0.243 RESID 5 (S): CA 58.328 58.328 57.873 0.455 RESID 5 (S): CB 64.082 64.082 62.820 1.262 RESID 5 (S): H 8.429 8.429 8.636 -0.207 RESID 6 (G): N 110.693 110.693 110.254 0.439 RESID 6 (G): CA 44.595 44.595 44.892 -0.297 RESID 6 (G): H 8.242 8.242 7.720 0.522 RESID 7 (P): HA 4.394 4.394 4.450 -0.056 RESID 7 (P): CA 63.033 63.033 63.130 -0.097 RESID 7 (P): CB 32.142 32.142 32.136 0.006 RESID 8 (N): N 119.743 119.743 119.494 0.249 RESID 8 (N): HA 4.659 4.659 4.515 0.144 RESID 8 (N): CA 53.219 53.219 53.373 -0.154 RESID 8 (N): CB 38.892 38.892 39.363 -0.471 RESID 8 (N): H 8.332 8.332 8.626 -0.294 RESID 9 (P): HA 4.575 4.575 4.527 0.048 RESID 9 (P): CA 62.377 62.377 63.069 -0.692 RESID 9 (P): CB 32.045 32.045 31.470 0.575 RESID 10 (L): N 120.411 120.411 124.020 -3.609 RESID 10 (L): HA 4.219 4.219 4.094 0.125 RESID 10 (L): CA 55.284 55.284 54.803 0.481 RESID 10 (L): CB 42.046 42.046 42.412 -0.366 RESID 10 (L): H 8.160 8.160 8.043 0.117 RESID 11 (H): N 118.056 118.056 119.460 -1.404 RESID 11 (H): HA 4.678 4.678 4.287 0.391 RESID 11 (H): CA 54.968 54.968 57.768 -2.800 RESID 11 (H): H 8.288 8.288 8.477 -0.189 RESID 13 (K): N 105.346 105.346 117.599 -12.253 RESID 13 (K): HA 4.264 4.264 4.477 -0.213 RESID 13 (K): CA 56.223 56.223 56.261 -0.038 RESID 13 (K): CB 32.468 32.468 34.037 -1.569 RESID 13 (K): H 8.305 8.305 7.965 0.340 N HA C CA CB H RESID 3 (V): 5.772 -0.092 ----- -0.052 0.349 0.638 RESID 4 (P): ----- -0.407 ----- 1.826 ----- ----- RESID 5 (S): 1.715 -0.243 ----- 0.455 1.262 -0.207 RESID 6 (G): 0.439 ----- ----- -0.297 ----- 0.522 RESID 7 (P): ----- -0.056 ----- -0.097 0.006 ----- RESID 8 (N): 0.249 0.144 ----- -0.154 -0.471 -0.294 RESID 9 (P): ----- 0.048 ----- -0.692 0.575 ----- RESID 10 (L): -3.609 0.125 ----- 0.481 -0.366 0.117 RESID 11 (H): -1.404 0.391 ----- -2.800 ----- -0.189 RESID 13 (K): -12.253 -0.213 ----- -0.038 -1.569 0.340 DATA CS_STAT_INFO N RMS: 5.050 ppm Count: 8 Average Difference: 0.944 +/- 5.304 ppm DATA CS_STAT_INFO HA RMS: 0.246 ppm Count: 12 Average Difference: -0.046 +/- 0.253 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: 1.203 ppm Count: 11 Average Difference: 0.299 +/- 1.222 ppm DATA CS_STAT_INFO CB RMS: 1.647 ppm Count: 8 Average Difference: -0.486 +/- 1.682 ppm DATA CS_STAT_INFO HN RMS: 0.361 ppm Count: 8 Average Difference: -0.149 +/- 0.352 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 123.372 0.994 RESID 2 (Q): HA 4.431 4.431 4.237 0.194 RESID 2 (Q): CA 55.707 55.707 57.987 -2.280 RESID 2 (Q): CB 33.652 33.652 29.465 4.187 RESID 2 (Q): H 8.853 8.853 8.421 0.432 RESID 3 (V): N 124.217 124.217 113.116 11.101 RESID 3 (V): HA 4.436 4.436 4.595 -0.159 RESID 3 (V): CA 60.051 60.051 59.025 1.026 RESID 3 (V): CB 32.523 32.523 31.341 1.182 RESID 3 (V): H 8.506 8.506 8.160 0.346 RESID 4 (P): HA 4.367 4.367 4.824 -0.457 RESID 4 (P): CA 63.592 63.592 62.165 1.427 RESID 5 (S): N 116.653 116.653 114.315 2.338 RESID 5 (S): HA 4.451 4.451 4.616 -0.165 RESID 5 (S): CA 58.328 58.328 58.296 0.032 RESID 5 (S): CB 64.082 64.082 63.174 0.908 RESID 5 (S): H 8.429 8.429 8.704 -0.275 RESID 6 (G): N 110.693 110.693 109.910 0.783 RESID 6 (G): CA 44.595 44.595 45.807 -1.212 RESID 6 (G): H 8.242 8.242 7.716 0.526 RESID 7 (P): HA 4.394 4.394 4.658 -0.264 RESID 7 (P): CA 63.033 63.033 63.011 0.022 RESID 7 (P): CB 32.142 32.142 31.828 0.314 RESID 8 (N): N 119.743 119.743 116.175 3.568 RESID 8 (N): HA 4.659 4.659 4.645 0.014 RESID 8 (N): CA 53.219 53.219 50.703 2.516 RESID 8 (N): CB 38.892 38.892 38.450 0.442 RESID 8 (N): H 8.332 8.332 7.619 0.713 RESID 9 (P): HA 4.575 4.575 4.446 0.129 RESID 9 (P): CA 62.377 62.377 62.826 -0.449 RESID 9 (P): CB 32.045 32.045 32.088 -0.043 RESID 10 (L): N 120.411 120.411 126.846 -6.435 RESID 10 (L): HA 4.219 4.219 4.361 -0.142 RESID 10 (L): CA 55.284 55.284 54.294 0.990 RESID 10 (L): CB 42.046 42.046 41.433 0.613 RESID 10 (L): H 8.160 8.160 8.136 0.024 RESID 11 (H): N 118.056 118.056 117.391 0.665 RESID 11 (H): HA 4.678 4.678 4.644 0.034 RESID 11 (H): CA 54.968 54.968 54.919 0.049 RESID 11 (H): H 8.288 8.288 7.835 0.453 RESID 13 (K): N 105.346 105.346 120.175 -14.829 RESID 13 (K): HA 4.264 4.264 4.359 -0.095 RESID 13 (K): CA 56.223 56.223 55.524 0.699 RESID 13 (K): CB 32.468 32.468 30.835 1.633 RESID 13 (K): H 8.305 8.305 8.148 0.157 N HA C CA CB H RESID 3 (V): 11.101 -0.159 ----- 1.026 1.182 0.346 RESID 4 (P): ----- -0.457 ----- 1.427 ----- ----- RESID 5 (S): 2.338 -0.165 ----- 0.032 0.908 -0.275 RESID 6 (G): 0.783 ----- ----- -1.212 ----- 0.526 RESID 7 (P): ----- -0.264 ----- 0.022 0.314 ----- RESID 8 (N): 3.568 0.014 ----- 2.516 0.442 0.713 RESID 9 (P): ----- 0.129 ----- -0.449 -0.043 ----- RESID 10 (L): -6.435 -0.142 ----- 0.990 0.613 0.024 RESID 11 (H): 0.665 0.034 ----- 0.049 ----- 0.453 RESID 13 (K): -14.829 -0.095 ----- 0.699 1.633 0.157 DATA CS_STAT_INFO N RMS: 7.113 ppm Count: 8 Average Difference: 0.227 +/- 7.600 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 12 Average Difference: 0.065 +/- 0.185 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: 1.271 ppm Count: 11 Average Difference: -0.256 +/- 1.305 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 8 Average Difference: -1.154 +/- 1.333 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 8 Average Difference: -0.297 +/- 0.314 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 120.568 3.798 RESID 2 (Q): HA 4.431 4.431 4.311 0.120 RESID 2 (Q): CA 55.707 55.707 57.519 -1.812 RESID 2 (Q): CB 33.652 33.652 29.913 3.739 RESID 2 (Q): H 8.853 8.853 8.778 0.075 RESID 3 (V): N 124.217 124.217 113.181 11.036 RESID 3 (V): HA 4.436 4.436 4.606 -0.170 RESID 3 (V): CA 60.051 60.051 58.556 1.496 RESID 3 (V): CB 32.523 32.523 31.112 1.411 RESID 3 (V): H 8.506 8.506 7.989 0.517 RESID 4 (P): HA 4.367 4.367 4.943 -0.576 RESID 4 (P): CA 63.592 63.592 62.074 1.518 RESID 5 (S): N 116.653 116.653 113.797 2.856 RESID 5 (S): HA 4.451 4.451 4.585 -0.134 RESID 5 (S): CA 58.328 58.328 57.376 0.952 RESID 5 (S): CB 64.082 64.082 63.593 0.489 RESID 5 (S): H 8.429 8.429 8.639 -0.210 RESID 6 (G): N 110.693 110.693 110.732 -0.039 RESID 6 (G): CA 44.595 44.595 45.751 -1.156 RESID 6 (G): H 8.242 8.242 7.569 0.673 RESID 7 (P): HA 4.394 4.394 4.353 0.041 RESID 7 (P): CA 63.033 63.033 62.314 0.719 RESID 7 (P): CB 32.142 32.142 30.524 1.618 RESID 8 (N): N 119.743 119.743 114.850 4.893 RESID 8 (N): HA 4.659 4.659 4.739 -0.080 RESID 8 (N): CA 53.219 53.219 50.724 2.495 RESID 8 (N): CB 38.892 38.892 38.109 0.783 RESID 8 (N): H 8.332 8.332 7.432 0.900 RESID 9 (P): HA 4.575 4.575 4.548 0.027 RESID 9 (P): CA 62.377 62.377 62.788 -0.411 RESID 9 (P): CB 32.045 32.045 32.098 -0.053 RESID 10 (L): N 120.411 120.411 126.264 -5.853 RESID 10 (L): HA 4.219 4.219 3.971 0.248 RESID 10 (L): CA 55.284 55.284 55.764 -0.480 RESID 10 (L): CB 42.046 42.046 40.914 1.132 RESID 10 (L): H 8.160 8.160 7.759 0.401 RESID 11 (H): N 118.056 118.056 119.493 -1.437 RESID 11 (H): HA 4.678 4.678 4.356 0.322 RESID 11 (H): CA 54.968 54.968 57.541 -2.573 RESID 11 (H): H 8.288 8.288 8.502 -0.214 RESID 13 (K): N 105.346 105.346 117.629 -12.283 RESID 13 (K): HA 4.264 4.264 3.827 0.437 RESID 13 (K): CA 56.223 56.223 58.752 -2.529 RESID 13 (K): CB 32.468 32.468 30.927 1.541 RESID 13 (K): H 8.305 8.305 8.345 -0.040 N HA C CA CB H RESID 3 (V): 11.036 -0.170 ----- 1.496 1.411 0.517 RESID 4 (P): ----- -0.576 ----- 1.518 ----- ----- RESID 5 (S): 2.856 -0.134 ----- 0.952 0.489 -0.210 RESID 6 (G): -0.039 ----- ----- -1.156 ----- 0.673 RESID 7 (P): ----- 0.041 ----- 0.719 1.618 ----- RESID 8 (N): 4.893 -0.080 ----- 2.495 0.783 0.900 RESID 9 (P): ----- 0.027 ----- -0.411 -0.053 ----- RESID 10 (L): -5.853 0.248 ----- -0.480 1.132 0.401 RESID 11 (H): -1.437 0.322 ----- -2.573 ----- -0.214 RESID 13 (K): -12.283 0.437 ----- -2.529 1.541 -0.040 DATA CS_STAT_INFO N RMS: 6.666 ppm Count: 8 Average Difference: -0.371 +/- 7.115 ppm DATA CS_STAT_INFO HA RMS: 0.254 ppm Count: 12 Average Difference: -0.033 +/- 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: 1.658 ppm Count: 11 Average Difference: 0.162 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 1.699 ppm Count: 8 Average Difference: -1.332 +/- 1.127 ppm DATA CS_STAT_INFO HN RMS: 0.473 ppm Count: 8 Average Difference: -0.263 +/- 0.420 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 122.359 2.007 RESID 2 (Q): HA 4.431 4.431 4.493 -0.062 RESID 2 (Q): CA 55.707 55.707 55.097 0.610 RESID 2 (Q): CB 33.652 33.652 29.451 4.201 RESID 2 (Q): H 8.853 8.853 8.372 0.481 RESID 3 (V): N 124.217 124.217 120.847 3.370 RESID 3 (V): HA 4.436 4.436 3.774 0.662 RESID 3 (V): CA 60.051 60.051 62.005 -1.954 RESID 3 (V): CB 32.523 32.523 29.962 2.561 RESID 3 (V): H 8.506 8.506 8.950 -0.444 RESID 4 (P): HA 4.367 4.367 4.911 -0.544 RESID 4 (P): CA 63.592 63.592 62.861 0.731 RESID 5 (S): N 116.653 116.653 115.367 1.286 RESID 5 (S): HA 4.451 4.451 4.719 -0.268 RESID 5 (S): CA 58.328 58.328 58.321 0.007 RESID 5 (S): CB 64.082 64.082 63.682 0.400 RESID 5 (S): H 8.429 8.429 8.634 -0.205 RESID 6 (G): N 110.693 110.693 110.262 0.431 RESID 6 (G): CA 44.595 44.595 45.886 -1.291 RESID 6 (G): H 8.242 8.242 7.560 0.682 RESID 7 (P): HA 4.394 4.394 4.609 -0.214 RESID 7 (P): CA 63.033 63.033 62.445 0.588 RESID 7 (P): CB 32.142 32.142 30.285 1.857 RESID 8 (N): N 119.743 119.743 118.244 1.499 RESID 8 (N): HA 4.659 4.659 4.372 0.287 RESID 8 (N): CA 53.219 53.219 52.363 0.856 RESID 8 (N): CB 38.892 38.892 40.891 -1.999 RESID 8 (N): H 8.332 8.332 7.851 0.481 RESID 9 (P): HA 4.575 4.575 4.544 0.031 RESID 9 (P): CA 62.377 62.377 63.644 -1.267 RESID 9 (P): CB 32.045 32.045 30.045 2.000 RESID 10 (L): N 120.411 120.411 122.126 -1.715 RESID 10 (L): HA 4.219 4.219 4.416 -0.197 RESID 10 (L): CA 55.284 55.284 54.464 0.820 RESID 10 (L): CB 42.046 42.046 39.927 2.119 RESID 10 (L): H 8.160 8.160 8.420 -0.260 RESID 11 (H): N 118.056 118.056 118.568 -0.512 RESID 11 (H): HA 4.678 4.678 4.560 0.118 RESID 11 (H): CA 54.968 54.968 57.395 -2.427 RESID 11 (H): H 8.288 8.288 7.674 0.614 RESID 13 (K): N 105.346 105.346 116.146 -10.800 RESID 13 (K): HA 4.264 4.264 3.908 0.356 RESID 13 (K): CA 56.223 56.223 56.547 -0.324 RESID 13 (K): CB 32.468 32.468 30.561 1.907 RESID 13 (K): H 8.305 8.305 8.052 0.253 N HA C CA CB H RESID 3 (V): 3.370 0.662 ----- -1.954 2.561 -0.444 RESID 4 (P): ----- -0.544 ----- 0.731 ----- ----- RESID 5 (S): 1.286 -0.268 ----- 0.007 0.400 -0.205 RESID 6 (G): 0.431 ----- ----- -1.291 ----- 0.682 RESID 7 (P): ----- -0.214 ----- 0.588 1.857 ----- RESID 8 (N): 1.499 0.287 ----- 0.856 -1.999 0.481 RESID 9 (P): ----- 0.031 ----- -1.267 2.000 ----- RESID 10 (L): -1.715 -0.197 ----- 0.820 2.119 -0.260 RESID 11 (H): -0.512 0.118 ----- -2.427 ----- 0.614 RESID 13 (K): -10.800 0.356 ----- -0.324 1.907 0.253 DATA CS_STAT_INFO N RMS: 4.173 ppm Count: 8 Average Difference: 0.554 +/- 4.422 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 12 Average Difference: -0.028 +/- 0.320 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: 1.196 ppm Count: 11 Average Difference: 0.332 +/- 1.205 ppm DATA CS_STAT_INFO CB RMS: 2.344 ppm Count: 8 Average Difference: -1.631 +/- 1.799 ppm DATA CS_STAT_INFO HN RMS: 0.458 ppm Count: 8 Average Difference: -0.200 +/- 0.440 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 123.258 1.108 RESID 2 (Q): HA 4.431 4.431 4.439 -0.008 RESID 2 (Q): CA 55.707 55.707 55.042 0.665 RESID 2 (Q): CB 33.652 33.652 29.172 4.480 RESID 2 (Q): H 8.853 8.853 8.505 0.348 RESID 3 (V): N 124.217 124.217 120.629 3.588 RESID 3 (V): HA 4.436 4.436 3.796 0.640 RESID 3 (V): CA 60.051 60.051 62.593 -2.542 RESID 3 (V): CB 32.523 32.523 30.304 2.219 RESID 3 (V): H 8.506 8.506 8.789 -0.283 RESID 4 (P): HA 4.367 4.367 4.979 -0.612 RESID 4 (P): CA 63.592 63.592 61.887 1.705 RESID 5 (S): N 116.653 116.653 116.100 0.553 RESID 5 (S): HA 4.451 4.451 4.721 -0.270 RESID 5 (S): CA 58.328 58.328 57.863 0.465 RESID 5 (S): CB 64.082 64.082 63.524 0.558 RESID 5 (S): H 8.429 8.429 8.883 -0.454 RESID 6 (G): N 110.693 110.693 110.620 0.073 RESID 6 (G): CA 44.595 44.595 45.880 -1.285 RESID 6 (G): H 8.242 8.242 7.695 0.547 RESID 7 (P): HA 4.394 4.394 4.495 -0.101 RESID 7 (P): CA 63.033 63.033 62.489 0.544 RESID 7 (P): CB 32.142 32.142 30.623 1.519 RESID 8 (N): N 119.743 119.743 118.554 1.189 RESID 8 (N): HA 4.659 4.659 4.818 -0.159 RESID 8 (N): CA 53.219 53.219 51.827 1.392 RESID 8 (N): CB 38.892 38.892 41.003 -2.111 RESID 8 (N): H 8.332 8.332 7.774 0.558 RESID 9 (P): HA 4.575 4.575 4.506 0.069 RESID 9 (P): CA 62.377 62.377 63.029 -0.652 RESID 9 (P): CB 32.045 32.045 31.847 0.198 RESID 10 (L): N 120.411 120.411 127.784 -7.373 RESID 10 (L): HA 4.219 4.219 4.314 -0.095 RESID 10 (L): CA 55.284 55.284 54.962 0.322 RESID 10 (L): CB 42.046 42.046 41.564 0.482 RESID 10 (L): H 8.160 8.160 7.974 0.186 RESID 11 (H): N 118.056 118.056 123.131 -5.075 RESID 11 (H): HA 4.678 4.678 4.127 0.551 RESID 11 (H): CA 54.968 54.968 57.505 -2.537 RESID 11 (H): H 8.288 8.288 8.285 0.003 RESID 13 (K): N 105.346 105.346 117.092 -11.746 RESID 13 (K): HA 4.264 4.264 3.907 0.357 RESID 13 (K): CA 56.223 56.223 57.124 -0.901 RESID 13 (K): CB 32.468 32.468 31.330 1.138 RESID 13 (K): H 8.305 8.305 8.110 0.195 N HA C CA CB H RESID 3 (V): 3.588 0.640 ----- -2.542 2.219 -0.283 RESID 4 (P): ----- -0.612 ----- 1.705 ----- ----- RESID 5 (S): 0.553 -0.270 ----- 0.465 0.558 -0.454 RESID 6 (G): 0.073 ----- ----- -1.285 ----- 0.547 RESID 7 (P): ----- -0.101 ----- 0.544 1.519 ----- RESID 8 (N): 1.189 -0.159 ----- 1.392 -2.111 0.558 RESID 9 (P): ----- 0.069 ----- -0.652 0.198 ----- RESID 10 (L): -7.373 -0.095 ----- 0.322 0.482 0.186 RESID 11 (H): -5.075 0.551 ----- -2.537 ----- 0.003 RESID 13 (K): -11.746 0.357 ----- -0.901 1.138 0.195 DATA CS_STAT_INFO N RMS: 5.407 ppm Count: 8 Average Difference: 2.210 +/- 5.276 ppm DATA CS_STAT_INFO HA RMS: 0.335 ppm Count: 12 Average Difference: -0.039 +/- 0.347 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: 1.404 ppm Count: 11 Average Difference: 0.257 +/- 1.448 ppm DATA CS_STAT_INFO CB RMS: 2.050 ppm Count: 8 Average Difference: -1.060 +/- 1.876 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 8 Average Difference: -0.137 +/- 0.366 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 123.668 0.698 RESID 2 (Q): HA 4.431 4.431 4.242 0.189 RESID 2 (Q): CA 55.707 55.707 57.863 -2.156 RESID 2 (Q): CB 33.652 33.652 29.635 4.017 RESID 2 (Q): H 8.853 8.853 8.749 0.104 RESID 3 (V): N 124.217 124.217 112.544 11.673 RESID 3 (V): HA 4.436 4.436 4.551 -0.115 RESID 3 (V): CA 60.051 60.051 59.246 0.805 RESID 3 (V): CB 32.523 32.523 31.829 0.694 RESID 3 (V): H 8.506 8.506 8.278 0.228 RESID 4 (P): HA 4.367 4.367 4.791 -0.424 RESID 4 (P): CA 63.592 63.592 62.249 1.343 RESID 5 (S): N 116.653 116.653 115.602 1.051 RESID 5 (S): HA 4.451 4.451 4.627 -0.176 RESID 5 (S): CA 58.328 58.328 57.382 0.946 RESID 5 (S): CB 64.082 64.082 63.659 0.423 RESID 5 (S): H 8.429 8.429 8.809 -0.380 RESID 6 (G): N 110.693 110.693 110.139 0.554 RESID 6 (G): CA 44.595 44.595 45.477 -0.882 RESID 6 (G): H 8.242 8.242 7.635 0.607 RESID 7 (P): HA 4.394 4.394 4.539 -0.145 RESID 7 (P): CA 63.033 63.033 62.694 0.339 RESID 7 (P): CB 32.142 32.142 30.434 1.708 RESID 8 (N): N 119.743 119.743 118.416 1.327 RESID 8 (N): HA 4.659 4.659 4.453 0.206 RESID 8 (N): CA 53.219 53.219 51.925 1.294 RESID 8 (N): CB 38.892 38.892 40.283 -1.391 RESID 8 (N): H 8.332 8.332 7.637 0.695 RESID 9 (P): HA 4.575 4.575 4.257 0.318 RESID 9 (P): CA 62.377 62.377 63.109 -0.732 RESID 9 (P): CB 32.045 32.045 31.974 0.071 RESID 10 (L): N 120.411 120.411 126.936 -6.525 RESID 10 (L): HA 4.219 4.219 4.073 0.146 RESID 10 (L): CA 55.284 55.284 54.745 0.539 RESID 10 (L): CB 42.046 42.046 41.770 0.276 RESID 10 (L): H 8.160 8.160 8.152 0.008 RESID 11 (H): N 118.056 118.056 122.568 -4.512 RESID 11 (H): HA 4.678 4.678 4.227 0.451 RESID 11 (H): CA 54.968 54.968 56.776 -1.808 RESID 11 (H): H 8.288 8.288 8.114 0.174 RESID 13 (K): N 105.346 105.346 113.958 -8.612 RESID 13 (K): HA 4.264 4.264 3.860 0.404 RESID 13 (K): CA 56.223 56.223 57.733 -1.510 RESID 13 (K): CB 32.468 32.468 31.314 1.155 RESID 13 (K): H 8.305 8.305 8.324 -0.019 N HA C CA CB H RESID 3 (V): 11.673 -0.115 ----- 0.805 0.694 0.228 RESID 4 (P): ----- -0.424 ----- 1.343 ----- ----- RESID 5 (S): 1.051 -0.176 ----- 0.946 0.423 -0.380 RESID 6 (G): 0.554 ----- ----- -0.882 ----- 0.607 RESID 7 (P): ----- -0.145 ----- 0.339 1.708 ----- RESID 8 (N): 1.327 0.206 ----- 1.294 -1.391 0.695 RESID 9 (P): ----- 0.318 ----- -0.732 0.071 ----- RESID 10 (L): -6.525 0.146 ----- 0.539 0.276 0.008 RESID 11 (H): -4.512 0.451 ----- -1.808 ----- 0.174 RESID 13 (K): -8.612 0.404 ----- -1.510 1.155 -0.019 DATA CS_STAT_INFO N RMS: 5.885 ppm Count: 8 Average Difference: 0.543 +/- 6.264 ppm DATA CS_STAT_INFO HA RMS: 0.262 ppm Count: 12 Average Difference: -0.060 +/- 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: 1.241 ppm Count: 11 Average Difference: 0.165 +/- 1.290 ppm DATA CS_STAT_INFO CB RMS: 1.698 ppm Count: 8 Average Difference: -0.869 +/- 1.559 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 8 Average Difference: -0.177 +/- 0.346 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 123.333 1.033 RESID 2 (Q): HA 4.431 4.431 4.413 0.018 RESID 2 (Q): CA 55.707 55.707 55.396 0.311 RESID 2 (Q): CB 33.652 33.652 29.236 4.416 RESID 2 (Q): H 8.853 8.853 8.667 0.186 RESID 3 (V): N 124.217 124.217 120.986 3.231 RESID 3 (V): HA 4.436 4.436 3.772 0.664 RESID 3 (V): CA 60.051 60.051 61.931 -1.880 RESID 3 (V): CB 32.523 32.523 29.736 2.787 RESID 3 (V): H 8.506 8.506 8.757 -0.251 RESID 4 (P): HA 4.367 4.367 4.689 -0.322 RESID 4 (P): CA 63.592 63.592 61.708 1.884 RESID 5 (S): N 116.653 116.653 114.892 1.761 RESID 5 (S): HA 4.451 4.451 4.603 -0.152 RESID 5 (S): CA 58.328 58.328 57.975 0.353 RESID 5 (S): CB 64.082 64.082 63.070 1.012 RESID 5 (S): H 8.429 8.429 8.732 -0.303 RESID 6 (G): N 110.693 110.693 110.467 0.226 RESID 6 (G): CA 44.595 44.595 45.032 -0.437 RESID 6 (G): H 8.242 8.242 7.631 0.611 RESID 7 (P): HA 4.394 4.394 4.306 0.088 RESID 7 (P): CA 63.033 63.033 63.163 -0.130 RESID 7 (P): CB 32.142 32.142 31.283 0.859 RESID 8 (N): N 119.743 119.743 120.985 -1.242 RESID 8 (N): HA 4.659 4.659 4.092 0.567 RESID 8 (N): CA 53.219 53.219 52.588 0.631 RESID 8 (N): CB 38.892 38.892 39.395 -0.503 RESID 8 (N): H 8.332 8.332 8.416 -0.084 RESID 9 (P): HA 4.575 4.575 4.241 0.334 RESID 9 (P): CA 62.377 62.377 63.110 -0.733 RESID 9 (P): CB 32.045 32.045 31.861 0.184 RESID 10 (L): N 120.411 120.411 123.899 -3.488 RESID 10 (L): HA 4.219 4.219 4.157 0.062 RESID 10 (L): CA 55.284 55.284 55.544 -0.260 RESID 10 (L): CB 42.046 42.046 42.942 -0.896 RESID 10 (L): H 8.160 8.160 8.148 0.012 RESID 11 (H): N 118.056 118.056 111.901 6.155 RESID 11 (H): HA 4.678 4.678 4.611 0.067 RESID 11 (H): CA 54.968 54.968 54.758 0.210 RESID 11 (H): H 8.288 8.288 7.040 1.248 RESID 13 (K): N 105.346 105.346 114.416 -9.070 RESID 13 (K): HA 4.264 4.264 3.933 0.331 RESID 13 (K): CA 56.223 56.223 57.618 -1.395 RESID 13 (K): CB 32.468 32.468 32.578 -0.110 RESID 13 (K): H 8.305 8.305 8.287 0.018 N HA C CA CB H RESID 3 (V): 3.231 0.664 ----- -1.880 2.787 -0.251 RESID 4 (P): ----- -0.322 ----- 1.884 ----- ----- RESID 5 (S): 1.761 -0.152 ----- 0.353 1.012 -0.303 RESID 6 (G): 0.226 ----- ----- -0.437 ----- 0.611 RESID 7 (P): ----- 0.088 ----- -0.130 0.859 ----- RESID 8 (N): -1.242 0.567 ----- 0.631 -0.503 -0.084 RESID 9 (P): ----- 0.334 ----- -0.733 0.184 ----- RESID 10 (L): -3.488 0.062 ----- -0.260 -0.896 0.012 RESID 11 (H): 6.155 0.067 ----- 0.210 ----- 1.248 RESID 13 (K): -9.070 0.331 ----- -1.395 -0.110 0.018 DATA CS_STAT_INFO N RMS: 4.309 ppm Count: 8 Average Difference: 0.174 +/- 4.602 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 12 Average Difference: -0.167 +/- 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: 0.977 ppm Count: 11 Average Difference: 0.131 +/- 1.016 ppm DATA CS_STAT_INFO CB RMS: 1.941 ppm Count: 8 Average Difference: -0.969 +/- 1.798 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 8 Average Difference: -0.180 +/- 0.517 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Q): N 124.366 124.366 124.846 -0.480 RESID 2 (Q): HA 4.431 4.431 4.341 0.090 RESID 2 (Q): CA 55.707 55.707 55.744 -0.037 RESID 2 (Q): CB 33.652 33.652 28.957 4.695 RESID 2 (Q): H 8.853 8.853 8.500 0.353 RESID 3 (V): N 124.217 124.217 121.459 2.758 RESID 3 (V): HA 4.436 4.436 3.893 0.543 RESID 3 (V): CA 60.051 60.051 62.650 -2.599 RESID 3 (V): CB 32.523 32.523 30.397 2.126 RESID 3 (V): H 8.506 8.506 8.675 -0.169 RESID 4 (P): HA 4.367 4.367 4.649 -0.282 RESID 4 (P): CA 63.592 63.592 63.147 0.445 RESID 5 (S): N 116.653 116.653 114.279 2.374 RESID 5 (S): HA 4.451 4.451 4.256 0.195 RESID 5 (S): CA 58.328 58.328 59.027 -0.699 RESID 5 (S): CB 64.082 64.082 61.993 2.089 RESID 5 (S): H 8.429 8.429 8.630 -0.201 RESID 6 (G): N 110.693 110.693 107.958 2.735 RESID 6 (G): CA 44.595 44.595 45.222 -0.627 RESID 6 (G): H 8.242 8.242 7.784 0.458 RESID 7 (P): HA 4.394 4.394 4.725 -0.331 RESID 7 (P): CA 63.033 63.033 62.958 0.075 RESID 7 (P): CB 32.142 32.142 32.018 0.124 RESID 8 (N): N 119.743 119.743 115.837 3.906 RESID 8 (N): HA 4.659 4.659 4.286 0.373 RESID 8 (N): CA 53.219 53.219 50.788 2.431 RESID 8 (N): CB 38.892 38.892 38.751 0.141 RESID 8 (N): H 8.332 8.332 7.592 0.740 RESID 9 (P): HA 4.575 4.575 4.284 0.291 RESID 9 (P): CA 62.377 62.377 62.777 -0.400 RESID 9 (P): CB 32.045 32.045 32.059 -0.014 RESID 10 (L): N 120.411 120.411 126.075 -5.664 RESID 10 (L): HA 4.219 4.219 4.098 0.121 RESID 10 (L): CA 55.284 55.284 55.073 0.211 RESID 10 (L): CB 42.046 42.046 40.636 1.410 RESID 10 (L): H 8.160 8.160 8.282 -0.122 RESID 11 (H): N 118.056 118.056 122.321 -4.265 RESID 11 (H): HA 4.678 4.678 4.231 0.447 RESID 11 (H): CA 54.968 54.968 56.380 -1.412 RESID 11 (H): H 8.288 8.288 8.530 -0.242 RESID 13 (K): N 105.346 105.346 114.667 -9.321 RESID 13 (K): HA 4.264 4.264 3.881 0.383 RESID 13 (K): CA 56.223 56.223 57.407 -1.184 RESID 13 (K): CB 32.468 32.468 31.425 1.043 RESID 13 (K): H 8.305 8.305 8.322 -0.017 N HA C CA CB H RESID 3 (V): 2.758 0.543 ----- -2.599 2.126 -0.169 RESID 4 (P): ----- -0.282 ----- 0.445 ----- ----- RESID 5 (S): 2.374 0.195 ----- -0.699 2.089 -0.201 RESID 6 (G): 2.735 ----- ----- -0.627 ----- 0.458 RESID 7 (P): ----- -0.331 ----- 0.075 0.124 ----- RESID 8 (N): 3.906 0.373 ----- 2.431 0.141 0.740 RESID 9 (P): ----- 0.291 ----- -0.400 -0.014 ----- RESID 10 (L): -5.664 0.121 ----- 0.211 1.410 -0.122 RESID 11 (H): -4.265 0.447 ----- -1.412 ----- -0.242 RESID 13 (K): -9.321 0.383 ----- -1.184 1.043 -0.017 DATA CS_STAT_INFO N RMS: 4.655 ppm Count: 8 Average Difference: 0.995 +/- 4.862 ppm DATA CS_STAT_INFO HA RMS: 0.305 ppm Count: 12 Average Difference: -0.146 +/- 0.280 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: 1.256 ppm Count: 11 Average Difference: 0.345 +/- 1.266 ppm DATA CS_STAT_INFO CB RMS: 2.063 ppm Count: 8 Average Difference: -1.452 +/- 1.567 ppm DATA CS_STAT_INFO HN RMS: 0.358 ppm Count: 8 Average Difference: -0.100 +/- 0.367 ppm