For BMRB entry 25293: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.797 -2.333 RESID 2 (W): HA 4.021 4.021 4.670 -0.649 RESID 2 (W): CA 59.121 59.121 57.958 1.163 RESID 2 (W): CB 29.689 29.689 29.893 -0.204 RESID 2 (W): H 8.268 8.268 7.527 0.741 RESID 3 (P): HA 3.451 3.451 3.280 0.171 RESID 3 (P): CA 65.215 65.215 63.306 1.909 RESID 3 (P): CB 31.750 31.750 32.061 -0.311 RESID 4 (I): N 126.955 126.955 119.258 7.697 RESID 4 (I): HA 4.186 4.186 3.740 0.446 RESID 4 (I): CA 60.005 60.005 61.343 -1.338 RESID 4 (I): CB 37.409 37.409 37.246 0.163 RESID 4 (I): H 8.276 8.276 7.409 0.867 RESID 5 (C): N 124.228 124.228 123.987 0.241 RESID 5 (C): HA 4.825 4.825 4.599 0.226 RESID 5 (C): CB 43.781 43.781 29.550 14.231 RESID 5 (C): H 7.650 7.650 8.102 -0.452 RESID 6 (K): N 122.395 122.395 122.348 0.047 RESID 6 (K): HA 4.938 4.938 4.912 0.026 RESID 6 (K): H 9.212 9.212 8.062 1.150 RESID 7 (R): N 122.102 122.102 125.686 -3.584 RESID 7 (R): HA 4.711 4.711 4.224 0.487 RESID 7 (R): CB 32.721 32.721 30.512 2.209 RESID 7 (R): H 8.700 8.700 8.743 -0.043 RESID 8 (N): HA 4.315 4.315 4.741 -0.426 RESID 8 (N): CA 54.388 54.388 53.032 1.356 RESID 8 (N): CB 37.565 37.565 38.724 -1.159 RESID 8 (N): H 7.794 7.794 8.477 -0.683 RESID 9 (G): N 101.289 101.289 106.157 -4.868 RESID 9 (G): CA 45.264 45.264 45.182 0.082 RESID 9 (G): H 8.652 8.652 8.469 0.183 RESID 10 (L): N 120.783 120.783 118.551 2.232 RESID 10 (L): HA 5.055 5.055 4.726 0.329 RESID 10 (L): CA 51.535 51.535 51.060 0.475 RESID 10 (L): CB 44.060 44.060 45.165 -1.105 RESID 10 (L): H 7.791 7.791 7.681 0.110 RESID 11 (P): HA 5.057 5.057 4.443 0.614 RESID 11 (P): CB 28.337 28.337 30.788 -2.451 RESID 12 (V): N 115.299 115.299 117.716 -2.417 RESID 12 (V): HA 4.601 4.601 4.230 0.371 RESID 12 (V): CB 31.101 31.101 32.561 -1.460 RESID 12 (V): H 7.971 7.971 8.203 -0.232 RESID 13 (C): HA 4.331 4.331 4.461 -0.130 RESID 13 (C): CA 59.105 59.105 59.476 -0.371 RESID 13 (C): CB 48.573 48.573 27.139 21.434 RESID 13 (C): H 8.103 8.103 8.012 0.091 RESID 14 (G): CA 46.469 46.469 45.840 0.629 RESID 14 (G): H 8.433 8.433 8.578 -0.145 RESID 15 (E): N 115.613 115.613 117.066 -1.453 RESID 15 (E): HA 4.667 4.667 4.627 0.040 RESID 15 (E): CB 32.554 32.554 32.853 -0.299 RESID 15 (E): H 7.064 7.064 7.961 -0.897 RESID 16 (T): N 115.298 115.298 113.068 2.230 RESID 16 (T): HA 4.525 4.525 4.719 -0.194 RESID 16 (T): CB 70.742 70.742 69.344 1.399 RESID 16 (T): H 8.413 8.413 8.026 0.387 RESID 17 (C): N 115.927 115.927 124.011 -8.084 RESID 17 (C): HA 5.061 5.061 4.762 0.299 RESID 17 (C): CA 62.598 62.598 57.321 5.277 RESID 17 (C): CB 47.454 47.454 29.221 18.233 RESID 17 (C): H 8.239 8.239 8.471 -0.232 RESID 18 (T): N 117.192 117.192 116.102 1.090 RESID 18 (T): HA 3.912 3.912 4.789 -0.877 RESID 18 (T): CA 65.404 65.404 62.917 2.487 RESID 18 (T): H 8.277 8.277 8.814 -0.537 RESID 19 (L): HA 4.491 4.491 4.918 -0.427 RESID 19 (L): CB 40.963 40.963 42.055 -1.092 RESID 19 (L): H 8.474 8.474 7.706 0.768 RESID 20 (G): N 105.833 105.833 107.873 -2.040 RESID 20 (G): CA 45.959 45.959 45.698 0.261 RESID 20 (G): H 8.123 8.123 8.405 -0.282 RESID 21 (T): N 111.926 111.926 111.658 0.268 RESID 21 (T): HA 4.653 4.653 4.378 0.275 RESID 21 (T): CB 68.777 68.777 70.321 -1.544 RESID 21 (T): H 7.658 7.658 7.538 0.120 RESID 22 (C): HA 4.641 4.641 4.531 0.110 RESID 22 (C): CB 44.757 44.757 27.476 17.281 RESID 22 (C): H 8.470 8.470 8.851 -0.381 RESID 23 (S): N 122.918 122.918 118.793 4.125 RESID 23 (S): HA 4.423 4.423 4.298 0.125 RESID 23 (S): CA 59.914 59.914 60.221 -0.307 RESID 23 (S): CB 64.597 64.597 63.425 1.172 RESID 23 (S): H 10.973 10.973 8.807 2.166 RESID 24 (T): N 124.108 124.108 115.229 8.879 RESID 24 (T): HA 3.979 3.979 4.416 -0.437 RESID 24 (T): CA 63.960 63.960 61.552 2.408 RESID 24 (T): CB 68.471 68.471 69.777 -1.306 RESID 24 (T): H 9.476 9.476 7.750 1.726 RESID 25 (Q): N 128.543 128.543 121.500 7.043 RESID 25 (Q): HA 3.925 3.925 4.434 -0.509 RESID 25 (Q): CA 57.951 57.951 55.887 2.064 RESID 25 (Q): CB 28.195 28.195 28.626 -0.431 RESID 25 (Q): H 8.714 8.714 8.590 0.124 RESID 26 (G): CA 45.249 45.249 45.178 0.071 RESID 26 (G): H 8.810 8.810 8.685 0.125 RESID 27 (C): N 117.687 117.687 119.834 -2.147 RESID 27 (C): HA 5.073 5.073 4.606 0.467 RESID 27 (C): CB 49.941 49.941 28.649 21.292 RESID 27 (C): H 7.697 7.697 8.011 -0.314 RESID 28 (T): N 115.298 115.298 117.942 -2.644 RESID 28 (T): HA 4.488 4.488 4.641 -0.153 RESID 28 (T): CA 60.019 60.019 61.185 -1.166 RESID 28 (T): CB 71.515 71.515 70.330 1.185 RESID 28 (T): H 9.354 9.354 8.598 0.756 N HA C CA CB H RESID 3 (P): ----- 0.171 ----- 1.909 -0.311 ----- RESID 4 (I): 7.697 0.446 ----- -1.338 0.163 0.867 RESID 5 (C): 0.241 0.226 ----- ----- 14.231 -0.452 RESID 6 (K): 0.047 0.026 ----- ----- ----- 1.150 RESID 7 (R): -3.584 0.487 ----- ----- 2.209 -0.043 RESID 8 (N): ----- -0.426 ----- 1.356 -1.159 -0.683 RESID 9 (G): -4.868 ----- ----- 0.082 ----- 0.183 RESID 10 (L): 2.232 0.329 ----- 0.475 -1.105 0.110 RESID 11 (P): ----- 0.614 ----- ----- -2.451 ----- RESID 12 (V): -2.417 0.371 ----- ----- -1.460 -0.232 RESID 13 (C): ----- -0.130 ----- -0.371 21.434 0.091 RESID 14 (G): ----- ----- ----- 0.629 ----- -0.145 RESID 15 (E): -1.453 0.040 ----- ----- -0.299 -0.897 RESID 16 (T): 2.230 -0.194 ----- ----- 1.399 0.387 RESID 17 (C): -8.084 0.299 ----- 5.277 18.233 -0.232 RESID 18 (T): 1.090 -0.877 ----- 2.487 ----- -0.537 RESID 19 (L): ----- -0.427 ----- ----- -1.092 0.768 RESID 20 (G): -2.040 ----- ----- 0.261 ----- -0.282 RESID 21 (T): 0.268 0.275 ----- ----- -1.544 0.120 RESID 22 (C): ----- 0.110 ----- ----- 17.281 -0.381 RESID 23 (S): 4.125 0.125 ----- -0.307 1.172 2.166 RESID 24 (T): 8.879 -0.437 ----- 2.408 -1.306 1.726 RESID 25 (Q): 7.043 -0.509 ----- 2.064 -0.431 0.124 RESID 26 (G): ----- ----- ----- 0.071 ----- 0.125 RESID 27 (C): -2.147 0.467 ----- ----- 21.292 -0.314 RESID 28 (T): -2.644 -0.153 ----- -1.166 1.185 0.756 DATA CS_STAT_INFO N RMS: 4.274 ppm Count: 19 Average Difference: -0.225 +/- 4.385 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 31 Average Difference: -0.059 +/- 0.387 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: 1.854 ppm Count: 16 Average Difference: -0.937 +/- 1.652 ppm DATA CS_STAT_INFO CB RMS: 9.187 ppm Count: 21 Average Difference: -4.154 +/- 8.397 ppm DATA CS_STAT_INFO HN RMS: 0.746 ppm Count: 25 Average Difference: -0.205 +/- 0.732 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.670 -2.206 RESID 2 (W): HA 4.021 4.021 4.685 -0.664 RESID 2 (W): CA 59.121 59.121 58.332 0.789 RESID 2 (W): CB 29.689 29.689 29.741 -0.052 RESID 2 (W): H 8.268 8.268 7.532 0.736 RESID 3 (P): HA 3.451 3.451 3.285 0.166 RESID 3 (P): CA 65.215 65.215 63.294 1.921 RESID 3 (P): CB 31.750 31.750 32.108 -0.358 RESID 4 (I): N 126.955 126.955 119.069 7.886 RESID 4 (I): HA 4.186 4.186 3.715 0.471 RESID 4 (I): CA 60.005 60.005 60.889 -0.884 RESID 4 (I): CB 37.409 37.409 37.544 -0.135 RESID 4 (I): H 8.276 8.276 7.530 0.746 RESID 5 (C): N 124.228 124.228 122.858 1.370 RESID 5 (C): HA 4.825 4.825 4.769 0.056 RESID 5 (C): CB 43.781 43.781 30.426 13.355 RESID 5 (C): H 7.650 7.650 8.259 -0.609 RESID 6 (K): N 122.395 122.395 121.459 0.936 RESID 6 (K): HA 4.938 4.938 4.955 -0.017 RESID 6 (K): H 9.212 9.212 8.864 0.348 RESID 7 (R): N 122.102 122.102 125.821 -3.719 RESID 7 (R): HA 4.711 4.711 4.320 0.391 RESID 7 (R): CB 32.721 32.721 30.857 1.864 RESID 7 (R): H 8.700 8.700 8.573 0.127 RESID 8 (N): HA 4.315 4.315 4.811 -0.496 RESID 8 (N): CA 54.388 54.388 53.000 1.388 RESID 8 (N): CB 37.565 37.565 38.542 -0.977 RESID 8 (N): H 7.794 7.794 8.460 -0.666 RESID 9 (G): N 101.289 101.289 106.906 -5.617 RESID 9 (G): CA 45.264 45.264 45.358 -0.093 RESID 9 (G): H 8.652 8.652 8.527 0.125 RESID 10 (L): N 120.783 120.783 118.375 2.408 RESID 10 (L): HA 5.055 5.055 4.720 0.335 RESID 10 (L): CA 51.535 51.535 51.121 0.414 RESID 10 (L): CB 44.060 44.060 45.292 -1.232 RESID 10 (L): H 7.791 7.791 7.675 0.116 RESID 11 (P): HA 5.057 5.057 4.455 0.602 RESID 11 (P): CB 28.337 28.337 30.864 -2.527 RESID 12 (V): N 115.299 115.299 117.267 -1.968 RESID 12 (V): HA 4.601 4.601 4.393 0.208 RESID 12 (V): CB 31.101 31.101 32.529 -1.428 RESID 12 (V): H 7.971 7.971 7.973 -0.002 RESID 13 (C): HA 4.331 4.331 4.672 -0.341 RESID 13 (C): CA 59.105 59.105 58.634 0.471 RESID 13 (C): CB 48.573 48.573 29.110 19.463 RESID 13 (C): H 8.103 8.103 8.032 0.071 RESID 14 (G): CA 46.469 46.469 45.862 0.607 RESID 14 (G): H 8.433 8.433 8.745 -0.312 RESID 15 (E): N 115.613 115.613 117.721 -2.108 RESID 15 (E): HA 4.667 4.667 4.520 0.147 RESID 15 (E): CB 32.554 32.554 29.607 2.947 RESID 15 (E): H 7.064 7.064 8.043 -0.979 RESID 16 (T): N 115.298 115.298 113.812 1.486 RESID 16 (T): HA 4.525 4.525 4.214 0.311 RESID 16 (T): CB 70.742 70.742 68.680 2.062 RESID 16 (T): H 8.413 8.413 8.076 0.337 RESID 17 (C): N 115.927 115.927 123.895 -7.968 RESID 17 (C): HA 5.061 5.061 4.666 0.395 RESID 17 (C): CA 62.598 62.598 57.316 5.282 RESID 17 (C): CB 47.454 47.454 28.951 18.503 RESID 17 (C): H 8.239 8.239 8.324 -0.085 RESID 18 (T): N 117.192 117.192 115.390 1.802 RESID 18 (T): HA 3.912 3.912 4.772 -0.860 RESID 18 (T): CA 65.404 65.404 62.938 2.466 RESID 18 (T): H 8.277 8.277 8.936 -0.659 RESID 19 (L): HA 4.491 4.491 4.853 -0.362 RESID 19 (L): CB 40.963 40.963 42.006 -1.043 RESID 19 (L): H 8.474 8.474 7.871 0.603 RESID 20 (G): N 105.833 105.833 107.996 -2.163 RESID 20 (G): CA 45.959 45.959 45.577 0.383 RESID 20 (G): H 8.123 8.123 8.388 -0.265 RESID 21 (T): N 111.926 111.926 112.020 -0.094 RESID 21 (T): HA 4.653 4.653 4.363 0.290 RESID 21 (T): CB 68.777 68.777 70.033 -1.256 RESID 21 (T): H 7.658 7.658 7.570 0.088 RESID 22 (C): HA 4.641 4.641 4.501 0.140 RESID 22 (C): CB 44.757 44.757 27.813 16.944 RESID 22 (C): H 8.470 8.470 8.725 -0.255 RESID 23 (S): N 122.918 122.918 117.607 5.311 RESID 23 (S): HA 4.423 4.423 4.475 -0.052 RESID 23 (S): CA 59.914 59.914 60.642 -0.728 RESID 23 (S): CB 64.597 64.597 63.833 0.764 RESID 23 (S): H 10.973 10.973 8.606 2.367 RESID 24 (T): N 124.108 124.108 116.046 8.062 RESID 24 (T): HA 3.979 3.979 4.218 -0.239 RESID 24 (T): CA 63.960 63.960 62.871 1.089 RESID 24 (T): CB 68.471 68.471 69.527 -1.056 RESID 24 (T): H 9.476 9.476 8.284 1.192 RESID 25 (Q): N 128.543 128.543 123.346 5.197 RESID 25 (Q): HA 3.925 3.925 4.331 -0.406 RESID 25 (Q): CA 57.951 57.951 55.624 2.327 RESID 25 (Q): CB 28.195 28.195 27.766 0.429 RESID 25 (Q): H 8.714 8.714 8.619 0.095 RESID 26 (G): CA 45.249 45.249 45.021 0.228 RESID 26 (G): H 8.810 8.810 8.020 0.790 RESID 27 (C): N 117.687 117.687 120.005 -2.318 RESID 27 (C): HA 5.073 5.073 4.451 0.622 RESID 27 (C): CB 49.941 49.941 26.943 22.998 RESID 27 (C): H 7.697 7.697 8.233 -0.536 RESID 28 (T): N 115.298 115.298 117.049 -1.751 RESID 28 (T): HA 4.488 4.488 4.691 -0.203 RESID 28 (T): CA 60.019 60.019 61.144 -1.125 RESID 28 (T): CB 71.515 71.515 70.931 0.584 RESID 28 (T): H 9.354 9.354 8.833 0.521 N HA C CA CB H RESID 3 (P): ----- 0.166 ----- 1.921 -0.358 ----- RESID 4 (I): 7.886 0.471 ----- -0.884 -0.135 0.746 RESID 5 (C): 1.370 0.056 ----- ----- 13.355 -0.609 RESID 6 (K): 0.936 -0.017 ----- ----- ----- 0.348 RESID 7 (R): -3.719 0.391 ----- ----- 1.864 0.127 RESID 8 (N): ----- -0.496 ----- 1.388 -0.977 -0.666 RESID 9 (G): -5.617 ----- ----- -0.093 ----- 0.125 RESID 10 (L): 2.408 0.335 ----- 0.414 -1.232 0.116 RESID 11 (P): ----- 0.602 ----- ----- -2.527 ----- RESID 12 (V): -1.968 0.208 ----- ----- -1.428 -0.002 RESID 13 (C): ----- -0.341 ----- 0.471 19.463 0.071 RESID 14 (G): ----- ----- ----- 0.607 ----- -0.312 RESID 15 (E): -2.108 0.147 ----- ----- 2.947 -0.979 RESID 16 (T): 1.486 0.311 ----- ----- 2.062 0.337 RESID 17 (C): -7.968 0.395 ----- 5.282 18.503 -0.085 RESID 18 (T): 1.802 -0.860 ----- 2.466 ----- -0.659 RESID 19 (L): ----- -0.362 ----- ----- -1.043 0.603 RESID 20 (G): -2.163 ----- ----- 0.383 ----- -0.265 RESID 21 (T): -0.094 0.290 ----- ----- -1.256 0.088 RESID 22 (C): ----- 0.140 ----- ----- 16.944 -0.255 RESID 23 (S): 5.311 -0.052 ----- -0.728 0.764 2.367 RESID 24 (T): 8.062 -0.239 ----- 1.089 -1.056 1.192 RESID 25 (Q): 5.197 -0.406 ----- 2.327 0.429 0.095 RESID 26 (G): ----- ----- ----- 0.228 ----- 0.790 RESID 27 (C): -2.318 0.622 ----- ----- 22.998 -0.536 RESID 28 (T): -1.751 -0.203 ----- -1.125 0.584 0.521 DATA CS_STAT_INFO N RMS: 4.178 ppm Count: 19 Average Difference: -0.239 +/- 4.285 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 31 Average Difference: -0.071 +/- 0.385 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: 1.774 ppm Count: 16 Average Difference: -0.908 +/- 1.574 ppm DATA CS_STAT_INFO CB RMS: 9.123 ppm Count: 21 Average Difference: -4.279 +/- 8.257 ppm DATA CS_STAT_INFO HN RMS: 0.705 ppm Count: 25 Average Difference: -0.156 +/- 0.701 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.832 -2.368 RESID 2 (W): HA 4.021 4.021 4.672 -0.651 RESID 2 (W): CA 59.121 59.121 58.245 0.875 RESID 2 (W): CB 29.689 29.689 29.884 -0.195 RESID 2 (W): H 8.268 8.268 7.576 0.692 RESID 3 (P): HA 3.451 3.451 3.279 0.172 RESID 3 (P): CA 65.215 65.215 63.301 1.914 RESID 3 (P): CB 31.750 31.750 32.061 -0.311 RESID 4 (I): N 126.955 126.955 119.233 7.722 RESID 4 (I): HA 4.186 4.186 3.740 0.446 RESID 4 (I): CA 60.005 60.005 61.348 -1.343 RESID 4 (I): CB 37.409 37.409 37.247 0.162 RESID 4 (I): H 8.276 8.276 7.412 0.864 RESID 5 (C): N 124.228 124.228 123.629 0.599 RESID 5 (C): HA 4.825 4.825 4.606 0.219 RESID 5 (C): CB 43.781 43.781 29.635 14.146 RESID 5 (C): H 7.650 7.650 8.120 -0.470 RESID 6 (K): N 122.395 122.395 122.352 0.043 RESID 6 (K): HA 4.938 4.938 4.934 0.004 RESID 6 (K): H 9.212 9.212 8.052 1.160 RESID 7 (R): N 122.102 122.102 125.000 -2.898 RESID 7 (R): HA 4.711 4.711 4.123 0.588 RESID 7 (R): CB 32.721 32.721 30.624 2.097 RESID 7 (R): H 8.700 8.700 8.809 -0.109 RESID 8 (N): HA 4.315 4.315 4.795 -0.480 RESID 8 (N): CA 54.388 54.388 53.227 1.161 RESID 8 (N): CB 37.565 37.565 38.581 -1.016 RESID 8 (N): H 7.794 7.794 8.571 -0.777 RESID 9 (G): N 101.289 101.289 106.343 -5.054 RESID 9 (G): CA 45.264 45.264 45.182 0.082 RESID 9 (G): H 8.652 8.652 8.489 0.163 RESID 10 (L): N 120.783 120.783 118.622 2.161 RESID 10 (L): HA 5.055 5.055 4.722 0.333 RESID 10 (L): CA 51.535 51.535 51.064 0.471 RESID 10 (L): CB 44.060 44.060 45.216 -1.156 RESID 10 (L): H 7.791 7.791 7.713 0.078 RESID 11 (P): HA 5.057 5.057 4.445 0.612 RESID 11 (P): CB 28.337 28.337 30.792 -2.455 RESID 12 (V): N 115.299 115.299 117.716 -2.417 RESID 12 (V): HA 4.601 4.601 4.230 0.371 RESID 12 (V): CB 31.101 31.101 32.569 -1.468 RESID 12 (V): H 7.971 7.971 8.207 -0.236 RESID 13 (C): HA 4.331 4.331 4.469 -0.138 RESID 13 (C): CA 59.105 59.105 59.456 -0.351 RESID 13 (C): CB 48.573 48.573 27.252 21.322 RESID 13 (C): H 8.103 8.103 8.013 0.090 RESID 14 (G): CA 46.469 46.469 45.781 0.688 RESID 14 (G): H 8.433 8.433 8.577 -0.144 RESID 15 (E): N 115.613 115.613 117.371 -1.758 RESID 15 (E): HA 4.667 4.667 4.650 0.017 RESID 15 (E): CB 32.554 32.554 33.050 -0.496 RESID 15 (E): H 7.064 7.064 7.942 -0.878 RESID 16 (T): N 115.298 115.298 112.425 2.873 RESID 16 (T): HA 4.525 4.525 4.810 -0.285 RESID 16 (T): CB 70.742 70.742 69.628 1.114 RESID 16 (T): H 8.413 8.413 7.965 0.448 RESID 17 (C): N 115.927 115.927 124.371 -8.444 RESID 17 (C): HA 5.061 5.061 4.801 0.260 RESID 17 (C): CA 62.598 62.598 57.131 5.467 RESID 17 (C): CB 47.454 47.454 28.840 18.614 RESID 17 (C): H 8.239 8.239 8.474 -0.235 RESID 18 (T): N 117.192 117.192 115.522 1.670 RESID 18 (T): HA 3.912 3.912 4.798 -0.886 RESID 18 (T): CA 65.404 65.404 63.249 2.155 RESID 18 (T): H 8.277 8.277 8.756 -0.479 RESID 19 (L): HA 4.491 4.491 4.935 -0.444 RESID 19 (L): CB 40.963 40.963 41.916 -0.953 RESID 19 (L): H 8.474 8.474 7.799 0.675 RESID 20 (G): N 105.833 105.833 108.188 -2.355 RESID 20 (G): CA 45.959 45.959 45.612 0.347 RESID 20 (G): H 8.123 8.123 8.432 -0.309 RESID 21 (T): N 111.926 111.926 111.443 0.483 RESID 21 (T): HA 4.653 4.653 4.365 0.288 RESID 21 (T): CB 68.777 68.777 70.023 -1.246 RESID 21 (T): H 7.658 7.658 7.593 0.065 RESID 22 (C): HA 4.641 4.641 4.524 0.117 RESID 22 (C): CB 44.757 44.757 27.657 17.101 RESID 22 (C): H 8.470 8.470 8.874 -0.404 RESID 23 (S): N 122.918 122.918 118.533 4.385 RESID 23 (S): HA 4.423 4.423 4.342 0.081 RESID 23 (S): CA 59.914 59.914 60.302 -0.388 RESID 23 (S): CB 64.597 64.597 63.521 1.076 RESID 23 (S): H 10.973 10.973 8.838 2.135 RESID 24 (T): N 124.108 124.108 114.731 9.377 RESID 24 (T): HA 3.979 3.979 4.405 -0.426 RESID 24 (T): CA 63.960 63.960 61.976 1.984 RESID 24 (T): CB 68.471 68.471 69.659 -1.188 RESID 24 (T): H 9.476 9.476 7.668 1.808 RESID 25 (Q): N 128.543 128.543 121.692 6.851 RESID 25 (Q): HA 3.925 3.925 4.613 -0.688 RESID 25 (Q): CA 57.951 57.951 55.811 2.140 RESID 25 (Q): CB 28.195 28.195 28.768 -0.573 RESID 25 (Q): H 8.714 8.714 8.703 0.011 RESID 26 (G): CA 45.249 45.249 45.159 0.090 RESID 26 (G): H 8.810 8.810 8.419 0.391 RESID 27 (C): N 117.687 117.687 117.790 -0.103 RESID 27 (C): HA 5.073 5.073 4.721 0.352 RESID 27 (C): CB 49.941 49.941 30.941 19.000 RESID 27 (C): H 7.697 7.697 7.856 -0.159 RESID 28 (T): N 115.298 115.298 117.754 -2.456 RESID 28 (T): HA 4.488 4.488 4.677 -0.189 RESID 28 (T): CA 60.019 60.019 61.182 -1.163 RESID 28 (T): CB 71.515 71.515 70.424 1.091 RESID 28 (T): H 9.354 9.354 8.626 0.728 N HA C CA CB H RESID 3 (P): ----- 0.172 ----- 1.914 -0.311 ----- RESID 4 (I): 7.722 0.446 ----- -1.343 0.162 0.864 RESID 5 (C): 0.599 0.219 ----- ----- 14.146 -0.470 RESID 6 (K): 0.043 0.004 ----- ----- ----- 1.160 RESID 7 (R): -2.898 0.588 ----- ----- 2.097 -0.109 RESID 8 (N): ----- -0.480 ----- 1.161 -1.016 -0.777 RESID 9 (G): -5.054 ----- ----- 0.082 ----- 0.163 RESID 10 (L): 2.161 0.333 ----- 0.471 -1.156 0.078 RESID 11 (P): ----- 0.612 ----- ----- -2.455 ----- RESID 12 (V): -2.417 0.371 ----- ----- -1.468 -0.236 RESID 13 (C): ----- -0.138 ----- -0.351 21.322 0.090 RESID 14 (G): ----- ----- ----- 0.688 ----- -0.144 RESID 15 (E): -1.758 0.017 ----- ----- -0.496 -0.878 RESID 16 (T): 2.873 -0.285 ----- ----- 1.114 0.448 RESID 17 (C): -8.444 0.260 ----- 5.467 18.614 -0.235 RESID 18 (T): 1.670 -0.886 ----- 2.155 ----- -0.479 RESID 19 (L): ----- -0.444 ----- ----- -0.953 0.675 RESID 20 (G): -2.355 ----- ----- 0.347 ----- -0.309 RESID 21 (T): 0.483 0.288 ----- ----- -1.246 0.065 RESID 22 (C): ----- 0.117 ----- ----- 17.101 -0.404 RESID 23 (S): 4.385 0.081 ----- -0.388 1.076 2.135 RESID 24 (T): 9.377 -0.426 ----- 1.984 -1.188 1.808 RESID 25 (Q): 6.851 -0.688 ----- 2.140 -0.573 0.011 RESID 26 (G): ----- ----- ----- 0.090 ----- 0.391 RESID 27 (C): -0.103 0.352 ----- ----- 19.000 -0.159 RESID 28 (T): -2.456 -0.189 ----- -1.163 1.091 0.728 DATA CS_STAT_INFO N RMS: 4.361 ppm Count: 19 Average Difference: -0.437 +/- 4.458 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 31 Average Difference: -0.023 +/- 0.408 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: 1.822 ppm Count: 16 Average Difference: -0.883 +/- 1.645 ppm DATA CS_STAT_INFO CB RMS: 8.938 ppm Count: 21 Average Difference: -4.032 +/- 8.174 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 25 Average Difference: -0.204 +/- 0.736 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.946 -2.482 RESID 2 (W): HA 4.021 4.021 4.678 -0.657 RESID 2 (W): CA 59.121 59.121 57.898 1.223 RESID 2 (W): CB 29.689 29.689 29.873 -0.184 RESID 2 (W): H 8.268 8.268 7.542 0.726 RESID 3 (P): HA 3.451 3.451 3.279 0.172 RESID 3 (P): CA 65.215 65.215 63.310 1.905 RESID 3 (P): CB 31.750 31.750 32.050 -0.300 RESID 4 (I): N 126.955 126.955 119.259 7.696 RESID 4 (I): HA 4.186 4.186 3.744 0.442 RESID 4 (I): CA 60.005 60.005 61.344 -1.339 RESID 4 (I): CB 37.409 37.409 37.248 0.161 RESID 4 (I): H 8.276 8.276 7.415 0.861 RESID 5 (C): N 124.228 124.228 123.873 0.355 RESID 5 (C): HA 4.825 4.825 4.551 0.274 RESID 5 (C): CB 43.781 43.781 29.825 13.956 RESID 5 (C): H 7.650 7.650 8.308 -0.658 RESID 6 (K): N 122.395 122.395 122.456 -0.061 RESID 6 (K): HA 4.938 4.938 4.928 0.010 RESID 6 (K): H 9.212 9.212 8.183 1.029 RESID 7 (R): N 122.102 122.102 125.709 -3.607 RESID 7 (R): HA 4.711 4.711 4.201 0.510 RESID 7 (R): CB 32.721 32.721 30.628 2.093 RESID 7 (R): H 8.700 8.700 8.751 -0.051 RESID 8 (N): HA 4.315 4.315 4.793 -0.478 RESID 8 (N): CA 54.388 54.388 52.927 1.461 RESID 8 (N): CB 37.565 37.565 38.636 -1.071 RESID 8 (N): H 7.794 7.794 8.415 -0.621 RESID 9 (G): N 101.289 101.289 107.067 -5.778 RESID 9 (G): CA 45.264 45.264 45.593 -0.329 RESID 9 (G): H 8.652 8.652 8.550 0.102 RESID 10 (L): N 120.783 120.783 118.089 2.694 RESID 10 (L): HA 5.055 5.055 4.695 0.360 RESID 10 (L): CA 51.535 51.535 51.171 0.364 RESID 10 (L): CB 44.060 44.060 45.411 -1.351 RESID 10 (L): H 7.791 7.791 7.664 0.127 RESID 11 (P): HA 5.057 5.057 4.460 0.597 RESID 11 (P): CB 28.337 28.337 30.517 -2.180 RESID 12 (V): N 115.299 115.299 116.125 -0.826 RESID 12 (V): HA 4.601 4.601 4.221 0.380 RESID 12 (V): CB 31.101 31.101 32.824 -1.723 RESID 12 (V): H 7.971 7.971 8.046 -0.075 RESID 13 (C): HA 4.331 4.331 4.458 -0.127 RESID 13 (C): CA 59.105 59.105 59.285 -0.180 RESID 13 (C): CB 48.573 48.573 27.343 21.230 RESID 13 (C): H 8.103 8.103 8.064 0.039 RESID 14 (G): CA 46.469 46.469 45.504 0.965 RESID 14 (G): H 8.433 8.433 8.660 -0.227 RESID 15 (E): N 115.613 115.613 117.229 -1.616 RESID 15 (E): HA 4.667 4.667 4.659 0.008 RESID 15 (E): CB 32.554 32.554 31.892 0.662 RESID 15 (E): H 7.064 7.064 8.030 -0.966 RESID 16 (T): N 115.298 115.298 111.798 3.500 RESID 16 (T): HA 4.525 4.525 4.868 -0.343 RESID 16 (T): CB 70.742 70.742 69.597 1.145 RESID 16 (T): H 8.413 8.413 8.237 0.176 RESID 17 (C): N 115.927 115.927 124.386 -8.459 RESID 17 (C): HA 5.061 5.061 4.794 0.267 RESID 17 (C): CA 62.598 62.598 57.286 5.312 RESID 17 (C): CB 47.454 47.454 29.063 18.391 RESID 17 (C): H 8.239 8.239 8.508 -0.269 RESID 18 (T): N 117.192 117.192 115.392 1.800 RESID 18 (T): HA 3.912 3.912 4.777 -0.865 RESID 18 (T): CA 65.404 65.404 63.525 1.879 RESID 18 (T): H 8.277 8.277 8.844 -0.567 RESID 19 (L): HA 4.491 4.491 4.907 -0.416 RESID 19 (L): CB 40.963 40.963 41.834 -0.871 RESID 19 (L): H 8.474 8.474 7.680 0.794 RESID 20 (G): N 105.833 105.833 108.366 -2.533 RESID 20 (G): CA 45.959 45.959 45.779 0.180 RESID 20 (G): H 8.123 8.123 8.394 -0.271 RESID 21 (T): N 111.926 111.926 112.424 -0.498 RESID 21 (T): HA 4.653 4.653 4.406 0.247 RESID 21 (T): CB 68.777 68.777 69.900 -1.123 RESID 21 (T): H 7.658 7.658 7.601 0.057 RESID 22 (C): HA 4.641 4.641 4.462 0.179 RESID 22 (C): CB 44.757 44.757 28.163 16.594 RESID 22 (C): H 8.470 8.470 8.441 0.029 RESID 23 (S): N 122.918 122.918 114.787 8.131 RESID 23 (S): HA 4.423 4.423 4.705 -0.282 RESID 23 (S): CA 59.914 59.914 58.795 1.119 RESID 23 (S): CB 64.597 64.597 63.400 1.197 RESID 23 (S): H 10.973 10.973 8.768 2.205 RESID 24 (T): N 124.108 124.108 115.753 8.355 RESID 24 (T): HA 3.979 3.979 4.406 -0.427 RESID 24 (T): CA 63.960 63.960 61.727 2.233 RESID 24 (T): CB 68.471 68.471 69.156 -0.685 RESID 24 (T): H 9.476 9.476 7.900 1.576 RESID 25 (Q): N 128.543 128.543 119.744 8.799 RESID 25 (Q): HA 3.925 3.925 4.087 -0.162 RESID 25 (Q): CA 57.951 57.951 56.867 1.084 RESID 25 (Q): CB 28.195 28.195 27.370 0.825 RESID 25 (Q): H 8.714 8.714 8.294 0.420 RESID 26 (G): CA 45.249 45.249 44.915 0.334 RESID 26 (G): H 8.810 8.810 8.536 0.274 RESID 27 (C): N 117.687 117.687 120.355 -2.668 RESID 27 (C): HA 5.073 5.073 4.536 0.537 RESID 27 (C): CB 49.941 49.941 28.695 21.247 RESID 27 (C): H 7.697 7.697 8.218 -0.521 RESID 28 (T): N 115.298 115.298 116.851 -1.553 RESID 28 (T): HA 4.488 4.488 4.577 -0.089 RESID 28 (T): CA 60.019 60.019 61.460 -1.441 RESID 28 (T): CB 71.515 71.515 70.098 1.417 RESID 28 (T): H 9.354 9.354 8.380 0.974 N HA C CA CB H RESID 3 (P): ----- 0.172 ----- 1.905 -0.300 ----- RESID 4 (I): 7.696 0.442 ----- -1.339 0.161 0.861 RESID 5 (C): 0.355 0.274 ----- ----- 13.956 -0.658 RESID 6 (K): -0.061 0.010 ----- ----- ----- 1.029 RESID 7 (R): -3.607 0.510 ----- ----- 2.093 -0.051 RESID 8 (N): ----- -0.478 ----- 1.461 -1.071 -0.621 RESID 9 (G): -5.778 ----- ----- -0.329 ----- 0.102 RESID 10 (L): 2.694 0.360 ----- 0.364 -1.351 0.127 RESID 11 (P): ----- 0.597 ----- ----- -2.180 ----- RESID 12 (V): -0.826 0.380 ----- ----- -1.723 -0.075 RESID 13 (C): ----- -0.127 ----- -0.180 21.230 0.039 RESID 14 (G): ----- ----- ----- 0.965 ----- -0.227 RESID 15 (E): -1.616 0.008 ----- ----- 0.662 -0.966 RESID 16 (T): 3.500 -0.343 ----- ----- 1.145 0.176 RESID 17 (C): -8.459 0.267 ----- 5.312 18.391 -0.269 RESID 18 (T): 1.800 -0.865 ----- 1.879 ----- -0.567 RESID 19 (L): ----- -0.416 ----- ----- -0.871 0.794 RESID 20 (G): -2.533 ----- ----- 0.180 ----- -0.271 RESID 21 (T): -0.498 0.247 ----- ----- -1.123 0.057 RESID 22 (C): ----- 0.179 ----- ----- 16.594 0.029 RESID 23 (S): 8.131 -0.282 ----- 1.119 1.197 2.205 RESID 24 (T): 8.355 -0.427 ----- 2.233 -0.685 1.576 RESID 25 (Q): 8.799 -0.162 ----- 1.084 0.825 0.420 RESID 26 (G): ----- ----- ----- 0.334 ----- 0.274 RESID 27 (C): -2.668 0.537 ----- ----- 21.247 -0.521 RESID 28 (T): -1.553 -0.089 ----- -1.441 1.417 0.974 DATA CS_STAT_INFO N RMS: 4.807 ppm Count: 19 Average Difference: -0.592 +/- 4.901 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 31 Average Difference: -0.062 +/- 0.386 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: 1.796 ppm Count: 16 Average Difference: -0.923 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 9.087 ppm Count: 21 Average Difference: -4.258 +/- 8.226 ppm DATA CS_STAT_INFO HN RMS: 0.751 ppm Count: 25 Average Difference: -0.207 +/- 0.737 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.871 -2.407 RESID 2 (W): HA 4.021 4.021 4.684 -0.663 RESID 2 (W): CA 59.121 59.121 57.925 1.196 RESID 2 (W): CB 29.689 29.689 29.848 -0.159 RESID 2 (W): H 8.268 8.268 7.519 0.749 RESID 3 (P): HA 3.451 3.451 3.279 0.172 RESID 3 (P): CA 65.215 65.215 63.305 1.910 RESID 3 (P): CB 31.750 31.750 32.056 -0.306 RESID 4 (I): N 126.955 126.955 119.267 7.688 RESID 4 (I): HA 4.186 4.186 3.741 0.445 RESID 4 (I): CA 60.005 60.005 61.307 -1.302 RESID 4 (I): CB 37.409 37.409 37.238 0.171 RESID 4 (I): H 8.276 8.276 7.403 0.873 RESID 5 (C): N 124.228 124.228 124.002 0.226 RESID 5 (C): HA 4.825 4.825 4.603 0.222 RESID 5 (C): CB 43.781 43.781 29.454 14.327 RESID 5 (C): H 7.650 7.650 8.100 -0.450 RESID 6 (K): N 122.395 122.395 122.474 -0.079 RESID 6 (K): HA 4.938 4.938 4.926 0.012 RESID 6 (K): H 9.212 9.212 8.045 1.167 RESID 7 (R): N 122.102 122.102 124.728 -2.626 RESID 7 (R): HA 4.711 4.711 4.222 0.489 RESID 7 (R): CB 32.721 32.721 30.762 1.959 RESID 7 (R): H 8.700 8.700 8.725 -0.025 RESID 8 (N): HA 4.315 4.315 4.806 -0.491 RESID 8 (N): CA 54.388 54.388 52.886 1.502 RESID 8 (N): CB 37.565 37.565 38.566 -1.001 RESID 8 (N): H 7.794 7.794 8.405 -0.611 RESID 9 (G): N 101.289 101.289 105.776 -4.487 RESID 9 (G): CA 45.264 45.264 45.557 -0.293 RESID 9 (G): H 8.652 8.652 8.502 0.150 RESID 10 (L): N 120.783 120.783 118.995 1.788 RESID 10 (L): HA 5.055 5.055 4.722 0.333 RESID 10 (L): CA 51.535 51.535 50.755 0.779 RESID 10 (L): CB 44.060 44.060 44.871 -0.811 RESID 10 (L): H 7.791 7.791 7.664 0.127 RESID 11 (P): HA 5.057 5.057 4.466 0.591 RESID 11 (P): CB 28.337 28.337 30.532 -2.195 RESID 12 (V): N 115.299 115.299 116.344 -1.045 RESID 12 (V): HA 4.601 4.601 4.216 0.385 RESID 12 (V): CB 31.101 31.101 32.815 -1.714 RESID 12 (V): H 7.971 7.971 8.038 -0.067 RESID 13 (C): HA 4.331 4.331 4.482 -0.151 RESID 13 (C): CA 59.105 59.105 59.150 -0.045 RESID 13 (C): CB 48.573 48.573 26.929 21.644 RESID 13 (C): H 8.103 8.103 8.058 0.045 RESID 14 (G): CA 46.469 46.469 45.913 0.556 RESID 14 (G): H 8.433 8.433 8.645 -0.212 RESID 15 (E): N 115.613 115.613 116.655 -1.042 RESID 15 (E): HA 4.667 4.667 4.655 0.012 RESID 15 (E): CB 32.554 32.554 32.808 -0.254 RESID 15 (E): H 7.064 7.064 7.891 -0.827 RESID 16 (T): N 115.298 115.298 112.721 2.577 RESID 16 (T): HA 4.525 4.525 4.805 -0.280 RESID 16 (T): CB 70.742 70.742 69.791 0.951 RESID 16 (T): H 8.413 8.413 8.013 0.400 RESID 17 (C): N 115.927 115.927 124.167 -8.240 RESID 17 (C): HA 5.061 5.061 4.755 0.306 RESID 17 (C): CA 62.598 62.598 57.277 5.321 RESID 17 (C): CB 47.454 47.454 29.190 18.264 RESID 17 (C): H 8.239 8.239 8.541 -0.302 RESID 18 (T): N 117.192 117.192 116.255 0.937 RESID 18 (T): HA 3.912 3.912 4.793 -0.881 RESID 18 (T): CA 65.404 65.404 63.119 2.285 RESID 18 (T): H 8.277 8.277 8.827 -0.550 RESID 19 (L): HA 4.491 4.491 4.872 -0.381 RESID 19 (L): CB 40.963 40.963 42.128 -1.165 RESID 19 (L): H 8.474 8.474 7.773 0.701 RESID 20 (G): N 105.833 105.833 107.928 -2.095 RESID 20 (G): CA 45.959 45.959 45.695 0.264 RESID 20 (G): H 8.123 8.123 8.406 -0.283 RESID 21 (T): N 111.926 111.926 111.409 0.517 RESID 21 (T): HA 4.653 4.653 4.415 0.237 RESID 21 (T): CB 68.777 68.777 70.274 -1.497 RESID 21 (T): H 7.658 7.658 7.504 0.154 RESID 22 (C): HA 4.641 4.641 4.579 0.062 RESID 22 (C): CB 44.757 44.757 27.542 17.215 RESID 22 (C): H 8.470 8.470 8.889 -0.419 RESID 23 (S): N 122.918 122.918 118.918 4.000 RESID 23 (S): HA 4.423 4.423 4.308 0.115 RESID 23 (S): CA 59.914 59.914 60.489 -0.575 RESID 23 (S): CB 64.597 64.597 63.560 1.037 RESID 23 (S): H 10.973 10.973 8.876 2.097 RESID 24 (T): N 124.108 124.108 116.045 8.063 RESID 24 (T): HA 3.979 3.979 4.413 -0.434 RESID 24 (T): CA 63.960 63.960 61.808 2.152 RESID 24 (T): CB 68.471 68.471 69.858 -1.387 RESID 24 (T): H 9.476 9.476 7.683 1.793 RESID 25 (Q): N 128.543 128.543 121.189 7.354 RESID 25 (Q): HA 3.925 3.925 4.405 -0.480 RESID 25 (Q): CA 57.951 57.951 55.331 2.620 RESID 25 (Q): CB 28.195 28.195 28.788 -0.593 RESID 25 (Q): H 8.714 8.714 8.499 0.215 RESID 26 (G): CA 45.249 45.249 44.812 0.437 RESID 26 (G): H 8.810 8.810 8.518 0.292 RESID 27 (C): N 117.687 117.687 120.943 -3.256 RESID 27 (C): HA 5.073 5.073 4.461 0.612 RESID 27 (C): CB 49.941 49.941 27.970 21.971 RESID 27 (C): H 7.697 7.697 8.163 -0.466 RESID 28 (T): N 115.298 115.298 118.173 -2.875 RESID 28 (T): HA 4.488 4.488 4.615 -0.127 RESID 28 (T): CA 60.019 60.019 61.384 -1.365 RESID 28 (T): CB 71.515 71.515 69.894 1.621 RESID 28 (T): H 9.354 9.354 8.614 0.740 N HA C CA CB H RESID 3 (P): ----- 0.172 ----- 1.910 -0.306 ----- RESID 4 (I): 7.688 0.445 ----- -1.302 0.171 0.873 RESID 5 (C): 0.226 0.222 ----- ----- 14.327 -0.450 RESID 6 (K): -0.079 0.012 ----- ----- ----- 1.167 RESID 7 (R): -2.626 0.489 ----- ----- 1.959 -0.025 RESID 8 (N): ----- -0.491 ----- 1.502 -1.001 -0.611 RESID 9 (G): -4.487 ----- ----- -0.293 ----- 0.150 RESID 10 (L): 1.788 0.333 ----- 0.779 -0.811 0.127 RESID 11 (P): ----- 0.591 ----- ----- -2.195 ----- RESID 12 (V): -1.045 0.385 ----- ----- -1.714 -0.067 RESID 13 (C): ----- -0.151 ----- -0.045 21.644 0.045 RESID 14 (G): ----- ----- ----- 0.556 ----- -0.212 RESID 15 (E): -1.042 0.012 ----- ----- -0.254 -0.827 RESID 16 (T): 2.577 -0.280 ----- ----- 0.951 0.400 RESID 17 (C): -8.240 0.306 ----- 5.321 18.264 -0.302 RESID 18 (T): 0.937 -0.881 ----- 2.285 ----- -0.550 RESID 19 (L): ----- -0.381 ----- ----- -1.165 0.701 RESID 20 (G): -2.095 ----- ----- 0.264 ----- -0.283 RESID 21 (T): 0.517 0.237 ----- ----- -1.497 0.154 RESID 22 (C): ----- 0.062 ----- ----- 17.215 -0.419 RESID 23 (S): 4.000 0.115 ----- -0.575 1.037 2.097 RESID 24 (T): 8.063 -0.434 ----- 2.152 -1.387 1.793 RESID 25 (Q): 7.354 -0.480 ----- 2.620 -0.593 0.215 RESID 26 (G): ----- ----- ----- 0.437 ----- 0.292 RESID 27 (C): -3.256 0.612 ----- ----- 21.971 -0.466 RESID 28 (T): -2.875 -0.127 ----- -1.365 1.621 0.740 DATA CS_STAT_INFO N RMS: 4.176 ppm Count: 19 Average Difference: -0.263 +/- 4.282 ppm DATA CS_STAT_INFO HA RMS: 0.395 ppm Count: 31 Average Difference: -0.060 +/- 0.397 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: 1.896 ppm Count: 16 Average Difference: -0.965 +/- 1.685 ppm DATA CS_STAT_INFO CB RMS: 9.285 ppm Count: 21 Average Difference: -4.194 +/- 8.488 ppm DATA CS_STAT_INFO HN RMS: 0.745 ppm Count: 25 Average Difference: -0.212 +/- 0.729 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.543 -2.079 RESID 2 (W): HA 4.021 4.021 4.672 -0.651 RESID 2 (W): CA 59.121 59.121 58.148 0.973 RESID 2 (W): CB 29.689 29.689 29.868 -0.179 RESID 2 (W): H 8.268 8.268 7.550 0.718 RESID 3 (P): HA 3.451 3.451 3.265 0.186 RESID 3 (P): CA 65.215 65.215 63.286 1.929 RESID 3 (P): CB 31.750 31.750 32.029 -0.279 RESID 4 (I): N 126.955 126.955 119.104 7.851 RESID 4 (I): HA 4.186 4.186 3.743 0.443 RESID 4 (I): CA 60.005 60.005 61.458 -1.452 RESID 4 (I): CB 37.409 37.409 37.245 0.164 RESID 4 (I): H 8.276 8.276 7.435 0.841 RESID 5 (C): N 124.228 124.228 122.812 1.416 RESID 5 (C): HA 4.825 4.825 4.736 0.089 RESID 5 (C): CB 43.781 43.781 30.505 13.276 RESID 5 (C): H 7.650 7.650 8.168 -0.518 RESID 6 (K): N 122.395 122.395 120.908 1.487 RESID 6 (K): HA 4.938 4.938 4.906 0.032 RESID 6 (K): H 9.212 9.212 8.791 0.421 RESID 7 (R): N 122.102 122.102 125.335 -3.233 RESID 7 (R): HA 4.711 4.711 4.254 0.457 RESID 7 (R): CB 32.721 32.721 30.513 2.208 RESID 7 (R): H 8.700 8.700 8.735 -0.035 RESID 8 (N): HA 4.315 4.315 4.774 -0.459 RESID 8 (N): CA 54.388 54.388 52.963 1.425 RESID 8 (N): CB 37.565 37.565 38.555 -0.990 RESID 8 (N): H 7.794 7.794 8.480 -0.686 RESID 9 (G): N 101.289 101.289 106.126 -4.837 RESID 9 (G): CA 45.264 45.264 45.288 -0.024 RESID 9 (G): H 8.652 8.652 8.476 0.176 RESID 10 (L): N 120.783 120.783 118.706 2.077 RESID 10 (L): HA 5.055 5.055 4.738 0.317 RESID 10 (L): CA 51.535 51.535 51.000 0.535 RESID 10 (L): CB 44.060 44.060 45.175 -1.115 RESID 10 (L): H 7.791 7.791 7.682 0.109 RESID 11 (P): HA 5.057 5.057 4.465 0.593 RESID 11 (P): CB 28.337 28.337 30.758 -2.421 RESID 12 (V): N 115.299 115.299 118.087 -2.788 RESID 12 (V): HA 4.601 4.601 4.235 0.366 RESID 12 (V): CB 31.101 31.101 32.640 -1.539 RESID 12 (V): H 7.971 7.971 8.052 -0.081 RESID 13 (C): HA 4.331 4.331 4.515 -0.184 RESID 13 (C): CA 59.105 59.105 59.173 -0.068 RESID 13 (C): CB 48.573 48.573 27.155 21.418 RESID 13 (C): H 8.103 8.103 7.990 0.113 RESID 14 (G): CA 46.469 46.469 45.838 0.631 RESID 14 (G): H 8.433 8.433 8.595 -0.162 RESID 15 (E): N 115.613 115.613 117.463 -1.850 RESID 15 (E): HA 4.667 4.667 4.644 0.023 RESID 15 (E): CB 32.554 32.554 33.051 -0.497 RESID 15 (E): H 7.064 7.064 7.962 -0.898 RESID 16 (T): N 115.298 115.298 112.378 2.920 RESID 16 (T): HA 4.525 4.525 4.820 -0.295 RESID 16 (T): CB 70.742 70.742 69.638 1.104 RESID 16 (T): H 8.413 8.413 7.986 0.427 RESID 17 (C): N 115.927 115.927 124.056 -8.129 RESID 17 (C): HA 5.061 5.061 4.779 0.282 RESID 17 (C): CA 62.598 62.598 56.988 5.610 RESID 17 (C): CB 47.454 47.454 29.324 18.130 RESID 17 (C): H 8.239 8.239 8.504 -0.265 RESID 18 (T): N 117.192 117.192 116.064 1.128 RESID 18 (T): HA 3.912 3.912 4.796 -0.884 RESID 18 (T): CA 65.404 65.404 63.451 1.953 RESID 18 (T): H 8.277 8.277 8.906 -0.629 RESID 19 (L): HA 4.491 4.491 4.735 -0.244 RESID 19 (L): CB 40.963 40.963 42.033 -1.070 RESID 19 (L): H 8.474 8.474 7.681 0.793 RESID 20 (G): N 105.833 105.833 107.996 -2.163 RESID 20 (G): CA 45.959 45.959 45.334 0.625 RESID 20 (G): H 8.123 8.123 8.279 -0.156 RESID 21 (T): N 111.926 111.926 111.934 -0.008 RESID 21 (T): HA 4.653 4.653 4.338 0.315 RESID 21 (T): CB 68.777 68.777 70.004 -1.227 RESID 21 (T): H 7.658 7.658 7.563 0.095 RESID 22 (C): HA 4.641 4.641 4.614 0.027 RESID 22 (C): CB 44.757 44.757 27.834 16.923 RESID 22 (C): H 8.470 8.470 8.457 0.013 RESID 23 (S): N 122.918 122.918 117.058 5.860 RESID 23 (S): HA 4.423 4.423 4.407 0.016 RESID 23 (S): CA 59.914 59.914 60.507 -0.593 RESID 23 (S): CB 64.597 64.597 63.477 1.120 RESID 23 (S): H 10.973 10.973 8.629 2.344 RESID 24 (T): N 124.108 124.108 116.215 7.893 RESID 24 (T): HA 3.979 3.979 4.341 -0.362 RESID 24 (T): CA 63.960 63.960 62.257 1.704 RESID 24 (T): CB 68.471 68.471 69.526 -1.055 RESID 24 (T): H 9.476 9.476 7.653 1.823 RESID 25 (Q): N 128.543 128.543 121.491 7.052 RESID 25 (Q): HA 3.925 3.925 4.432 -0.507 RESID 25 (Q): CA 57.951 57.951 55.724 2.227 RESID 25 (Q): CB 28.195 28.195 28.610 -0.415 RESID 25 (Q): H 8.714 8.714 8.549 0.165 RESID 26 (G): CA 45.249 45.249 44.716 0.533 RESID 26 (G): H 8.810 8.810 8.527 0.283 RESID 27 (C): N 117.687 117.687 119.160 -1.473 RESID 27 (C): HA 5.073 5.073 4.621 0.452 RESID 27 (C): CB 49.941 49.941 28.698 21.244 RESID 27 (C): H 7.697 7.697 8.094 -0.397 RESID 28 (T): N 115.298 115.298 116.607 -1.309 RESID 28 (T): HA 4.488 4.488 4.678 -0.190 RESID 28 (T): CA 60.019 60.019 61.503 -1.484 RESID 28 (T): CB 71.515 71.515 70.879 0.636 RESID 28 (T): H 9.354 9.354 8.840 0.514 N HA C CA CB H RESID 3 (P): ----- 0.186 ----- 1.929 -0.279 ----- RESID 4 (I): 7.851 0.443 ----- -1.452 0.164 0.841 RESID 5 (C): 1.416 0.089 ----- ----- 13.276 -0.518 RESID 6 (K): 1.487 0.032 ----- ----- ----- 0.421 RESID 7 (R): -3.233 0.457 ----- ----- 2.208 -0.035 RESID 8 (N): ----- -0.459 ----- 1.425 -0.990 -0.686 RESID 9 (G): -4.837 ----- ----- -0.024 ----- 0.176 RESID 10 (L): 2.077 0.317 ----- 0.535 -1.115 0.109 RESID 11 (P): ----- 0.593 ----- ----- -2.421 ----- RESID 12 (V): -2.788 0.366 ----- ----- -1.539 -0.081 RESID 13 (C): ----- -0.184 ----- -0.068 21.418 0.113 RESID 14 (G): ----- ----- ----- 0.631 ----- -0.162 RESID 15 (E): -1.850 0.023 ----- ----- -0.497 -0.898 RESID 16 (T): 2.920 -0.295 ----- ----- 1.104 0.427 RESID 17 (C): -8.129 0.282 ----- 5.610 18.130 -0.265 RESID 18 (T): 1.128 -0.884 ----- 1.953 ----- -0.629 RESID 19 (L): ----- -0.244 ----- ----- -1.070 0.793 RESID 20 (G): -2.163 ----- ----- 0.625 ----- -0.156 RESID 21 (T): -0.008 0.315 ----- ----- -1.227 0.095 RESID 22 (C): ----- 0.027 ----- ----- 16.923 0.013 RESID 23 (S): 5.860 0.016 ----- -0.593 1.120 2.344 RESID 24 (T): 7.893 -0.362 ----- 1.704 -1.055 1.823 RESID 25 (Q): 7.052 -0.507 ----- 2.227 -0.415 0.165 RESID 26 (G): ----- ----- ----- 0.533 ----- 0.283 RESID 27 (C): -1.473 0.452 ----- ----- 21.244 -0.397 RESID 28 (T): -1.309 -0.190 ----- -1.484 0.636 0.514 DATA CS_STAT_INFO N RMS: 4.294 ppm Count: 19 Average Difference: -0.517 +/- 4.380 ppm DATA CS_STAT_INFO HA RMS: 0.382 ppm Count: 31 Average Difference: -0.048 +/- 0.385 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: 1.869 ppm Count: 16 Average Difference: -0.908 +/- 1.687 ppm DATA CS_STAT_INFO CB RMS: 9.060 ppm Count: 21 Average Difference: -4.068 +/- 8.296 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 25 Average Difference: -0.200 +/- 0.727 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.525 -2.061 RESID 2 (W): HA 4.021 4.021 4.665 -0.644 RESID 2 (W): CA 59.121 59.121 57.911 1.210 RESID 2 (W): CB 29.689 29.689 29.841 -0.152 RESID 2 (W): H 8.268 8.268 7.489 0.779 RESID 3 (P): HA 3.451 3.451 3.276 0.175 RESID 3 (P): CA 65.215 65.215 63.303 1.912 RESID 3 (P): CB 31.750 31.750 32.101 -0.351 RESID 4 (I): N 126.955 126.955 119.006 7.949 RESID 4 (I): HA 4.186 4.186 3.717 0.469 RESID 4 (I): CA 60.005 60.005 60.864 -0.859 RESID 4 (I): CB 37.409 37.409 37.529 -0.120 RESID 4 (I): H 8.276 8.276 7.547 0.729 RESID 5 (C): N 124.228 124.228 122.875 1.353 RESID 5 (C): HA 4.825 4.825 4.777 0.048 RESID 5 (C): CB 43.781 43.781 30.517 13.264 RESID 5 (C): H 7.650 7.650 8.270 -0.620 RESID 6 (K): N 122.395 122.395 121.235 1.160 RESID 6 (K): HA 4.938 4.938 5.021 -0.083 RESID 6 (K): H 9.212 9.212 8.885 0.327 RESID 7 (R): N 122.102 122.102 125.453 -3.351 RESID 7 (R): HA 4.711 4.711 4.356 0.355 RESID 7 (R): CB 32.721 32.721 30.834 1.887 RESID 7 (R): H 8.700 8.700 8.750 -0.050 RESID 8 (N): HA 4.315 4.315 4.797 -0.482 RESID 8 (N): CA 54.388 54.388 53.044 1.344 RESID 8 (N): CB 37.565 37.565 38.712 -1.147 RESID 8 (N): H 7.794 7.794 8.488 -0.694 RESID 9 (G): N 101.289 101.289 106.415 -5.126 RESID 9 (G): CA 45.264 45.264 45.047 0.216 RESID 9 (G): H 8.652 8.652 8.476 0.176 RESID 10 (L): N 120.783 120.783 118.407 2.376 RESID 10 (L): HA 5.055 5.055 4.700 0.355 RESID 10 (L): CA 51.535 51.535 51.238 0.297 RESID 10 (L): CB 44.060 44.060 45.410 -1.350 RESID 10 (L): H 7.791 7.791 7.707 0.084 RESID 11 (P): HA 5.057 5.057 4.476 0.581 RESID 11 (P): CB 28.337 28.337 30.592 -2.255 RESID 12 (V): N 115.299 115.299 116.251 -0.952 RESID 12 (V): HA 4.601 4.601 4.228 0.373 RESID 12 (V): CB 31.101 31.101 32.853 -1.752 RESID 12 (V): H 7.971 7.971 8.037 -0.065 RESID 13 (C): HA 4.331 4.331 4.455 -0.124 RESID 13 (C): CA 59.105 59.105 59.886 -0.781 RESID 13 (C): CB 48.573 48.573 26.980 21.593 RESID 13 (C): H 8.103 8.103 8.110 -0.007 RESID 14 (G): CA 46.469 46.469 45.542 0.927 RESID 14 (G): H 8.433 8.433 8.815 -0.382 RESID 15 (E): N 115.613 115.613 117.875 -2.262 RESID 15 (E): HA 4.667 4.667 4.524 0.143 RESID 15 (E): CB 32.554 32.554 29.628 2.926 RESID 15 (E): H 7.064 7.064 8.068 -1.004 RESID 16 (T): N 115.298 115.298 113.918 1.380 RESID 16 (T): HA 4.525 4.525 4.195 0.330 RESID 16 (T): CB 70.742 70.742 68.597 2.145 RESID 16 (T): H 8.413 8.413 8.033 0.380 RESID 17 (C): N 115.927 115.927 124.952 -9.025 RESID 17 (C): HA 5.061 5.061 4.626 0.435 RESID 17 (C): CA 62.598 62.598 57.185 5.413 RESID 17 (C): CB 47.454 47.454 28.823 18.631 RESID 17 (C): H 8.239 8.239 8.295 -0.056 RESID 18 (T): N 117.192 117.192 115.085 2.107 RESID 18 (T): HA 3.912 3.912 4.797 -0.885 RESID 18 (T): CA 65.404 65.404 62.917 2.487 RESID 18 (T): H 8.277 8.277 8.903 -0.626 RESID 19 (L): HA 4.491 4.491 4.913 -0.422 RESID 19 (L): CB 40.963 40.963 41.948 -0.985 RESID 19 (L): H 8.474 8.474 7.855 0.619 RESID 20 (G): N 105.833 105.833 108.097 -2.264 RESID 20 (G): CA 45.959 45.959 45.646 0.313 RESID 20 (G): H 8.123 8.123 8.424 -0.301 RESID 21 (T): N 111.926 111.926 111.443 0.483 RESID 21 (T): HA 4.653 4.653 4.362 0.291 RESID 21 (T): CB 68.777 68.777 70.017 -1.240 RESID 21 (T): H 7.658 7.658 7.582 0.076 RESID 22 (C): HA 4.641 4.641 4.598 0.043 RESID 22 (C): CB 44.757 44.757 27.843 16.914 RESID 22 (C): H 8.470 8.470 8.852 -0.382 RESID 23 (S): N 122.918 122.918 117.293 5.625 RESID 23 (S): HA 4.423 4.423 4.433 -0.010 RESID 23 (S): CA 59.914 59.914 60.279 -0.365 RESID 23 (S): CB 64.597 64.597 63.977 0.620 RESID 23 (S): H 10.973 10.973 8.665 2.308 RESID 24 (T): N 124.108 124.108 115.375 8.733 RESID 24 (T): HA 3.979 3.979 4.195 -0.216 RESID 24 (T): CA 63.960 63.960 63.050 0.910 RESID 24 (T): CB 68.471 68.471 69.538 -1.067 RESID 24 (T): H 9.476 9.476 8.367 1.109 RESID 25 (Q): N 128.543 128.543 122.234 6.309 RESID 25 (Q): HA 3.925 3.925 4.339 -0.414 RESID 25 (Q): CA 57.951 57.951 55.871 2.080 RESID 25 (Q): CB 28.195 28.195 28.550 -0.355 RESID 25 (Q): H 8.714 8.714 8.507 0.207 RESID 26 (G): CA 45.249 45.249 44.745 0.505 RESID 26 (G): H 8.810 8.810 8.505 0.305 RESID 27 (C): N 117.687 117.687 119.634 -1.947 RESID 27 (C): HA 5.073 5.073 4.550 0.523 RESID 27 (C): CB 49.941 49.941 28.179 21.762 RESID 27 (C): H 7.697 7.697 8.175 -0.478 RESID 28 (T): N 115.298 115.298 115.931 -0.633 RESID 28 (T): HA 4.488 4.488 4.706 -0.218 RESID 28 (T): CA 60.019 60.019 61.444 -1.425 RESID 28 (T): CB 71.515 71.515 71.162 0.353 RESID 28 (T): H 9.354 9.354 8.781 0.573 N HA C CA CB H RESID 3 (P): ----- 0.175 ----- 1.912 -0.351 ----- RESID 4 (I): 7.949 0.469 ----- -0.859 -0.120 0.729 RESID 5 (C): 1.353 0.048 ----- ----- 13.264 -0.620 RESID 6 (K): 1.160 -0.083 ----- ----- ----- 0.327 RESID 7 (R): -3.351 0.355 ----- ----- 1.887 -0.050 RESID 8 (N): ----- -0.482 ----- 1.344 -1.147 -0.694 RESID 9 (G): -5.126 ----- ----- 0.216 ----- 0.176 RESID 10 (L): 2.376 0.355 ----- 0.297 -1.350 0.084 RESID 11 (P): ----- 0.581 ----- ----- -2.255 ----- RESID 12 (V): -0.952 0.373 ----- ----- -1.752 -0.065 RESID 13 (C): ----- -0.124 ----- -0.781 21.593 -0.007 RESID 14 (G): ----- ----- ----- 0.927 ----- -0.382 RESID 15 (E): -2.262 0.143 ----- ----- 2.926 -1.004 RESID 16 (T): 1.380 0.330 ----- ----- 2.145 0.380 RESID 17 (C): -9.025 0.435 ----- 5.413 18.631 -0.056 RESID 18 (T): 2.107 -0.885 ----- 2.487 ----- -0.626 RESID 19 (L): ----- -0.422 ----- ----- -0.985 0.619 RESID 20 (G): -2.264 ----- ----- 0.313 ----- -0.301 RESID 21 (T): 0.483 0.291 ----- ----- -1.240 0.076 RESID 22 (C): ----- 0.043 ----- ----- 16.914 -0.382 RESID 23 (S): 5.625 -0.010 ----- -0.365 0.620 2.308 RESID 24 (T): 8.733 -0.216 ----- 0.910 -1.067 1.109 RESID 25 (Q): 6.309 -0.414 ----- 2.080 -0.355 0.207 RESID 26 (G): ----- ----- ----- 0.505 ----- 0.305 RESID 27 (C): -1.947 0.523 ----- ----- 21.762 -0.478 RESID 28 (T): -0.633 -0.218 ----- -1.425 0.353 0.573 DATA CS_STAT_INFO N RMS: 4.382 ppm Count: 19 Average Difference: -0.519 +/- 4.470 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 31 Average Difference: -0.083 +/- 0.382 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: 1.810 ppm Count: 16 Average Difference: -0.887 +/- 1.630 ppm DATA CS_STAT_INFO CB RMS: 9.210 ppm Count: 21 Average Difference: -4.253 +/- 8.371 ppm DATA CS_STAT_INFO HN RMS: 0.685 ppm Count: 25 Average Difference: -0.120 +/- 0.688 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.942 -2.478 RESID 2 (W): HA 4.021 4.021 4.692 -0.671 RESID 2 (W): CA 59.121 59.121 58.373 0.748 RESID 2 (W): CB 29.689 29.689 29.776 -0.087 RESID 2 (W): H 8.268 8.268 7.563 0.705 RESID 3 (P): HA 3.451 3.451 3.296 0.155 RESID 3 (P): CA 65.215 65.215 63.307 1.908 RESID 3 (P): CB 31.750 31.750 32.114 -0.364 RESID 4 (I): N 126.955 126.955 119.178 7.777 RESID 4 (I): HA 4.186 4.186 3.716 0.470 RESID 4 (I): CA 60.005 60.005 60.789 -0.784 RESID 4 (I): CB 37.409 37.409 37.535 -0.126 RESID 4 (I): H 8.276 8.276 7.502 0.774 RESID 5 (C): N 124.228 124.228 123.682 0.546 RESID 5 (C): HA 4.825 4.825 4.539 0.286 RESID 5 (C): CB 43.781 43.781 29.674 14.107 RESID 5 (C): H 7.650 7.650 8.346 -0.696 RESID 6 (K): N 122.395 122.395 122.420 -0.025 RESID 6 (K): HA 4.938 4.938 4.817 0.121 RESID 6 (K): H 9.212 9.212 8.123 1.089 RESID 7 (R): N 122.102 122.102 124.934 -2.832 RESID 7 (R): HA 4.711 4.711 4.458 0.253 RESID 7 (R): CB 32.721 32.721 30.692 2.029 RESID 7 (R): H 8.700 8.700 8.570 0.130 RESID 8 (N): HA 4.315 4.315 4.745 -0.430 RESID 8 (N): CA 54.388 54.388 53.155 1.233 RESID 8 (N): CB 37.565 37.565 38.696 -1.131 RESID 8 (N): H 7.794 7.794 8.486 -0.692 RESID 9 (G): N 101.289 101.289 106.081 -4.792 RESID 9 (G): CA 45.264 45.264 45.338 -0.074 RESID 9 (G): H 8.652 8.652 8.465 0.187 RESID 10 (L): N 120.783 120.783 118.885 1.898 RESID 10 (L): HA 5.055 5.055 4.752 0.303 RESID 10 (L): CA 51.535 51.535 50.917 0.618 RESID 10 (L): CB 44.060 44.060 45.121 -1.061 RESID 10 (L): H 7.791 7.791 7.677 0.114 RESID 11 (P): HA 5.057 5.057 4.432 0.625 RESID 11 (P): CB 28.337 28.337 30.303 -1.966 RESID 12 (V): N 115.299 115.299 117.003 -1.704 RESID 12 (V): HA 4.601 4.601 4.464 0.137 RESID 12 (V): CB 31.101 31.101 32.288 -1.187 RESID 12 (V): H 7.971 7.971 8.034 -0.063 RESID 13 (C): HA 4.331 4.331 4.690 -0.359 RESID 13 (C): CA 59.105 59.105 58.575 0.530 RESID 13 (C): CB 48.573 48.573 29.262 19.311 RESID 13 (C): H 8.103 8.103 8.092 0.011 RESID 14 (G): CA 46.469 46.469 45.920 0.549 RESID 14 (G): H 8.433 8.433 8.762 -0.329 RESID 15 (E): N 115.613 115.613 117.970 -2.357 RESID 15 (E): HA 4.667 4.667 4.529 0.138 RESID 15 (E): CB 32.554 32.554 29.546 3.008 RESID 15 (E): H 7.064 7.064 8.007 -0.943 RESID 16 (T): N 115.298 115.298 113.945 1.353 RESID 16 (T): HA 4.525 4.525 4.225 0.300 RESID 16 (T): CB 70.742 70.742 68.691 2.051 RESID 16 (T): H 8.413 8.413 8.129 0.284 RESID 17 (C): N 115.927 115.927 123.929 -8.002 RESID 17 (C): HA 5.061 5.061 4.684 0.377 RESID 17 (C): CA 62.598 62.598 57.659 4.939 RESID 17 (C): CB 47.454 47.454 28.954 18.500 RESID 17 (C): H 8.239 8.239 8.314 -0.075 RESID 18 (T): N 117.192 117.192 114.971 2.221 RESID 18 (T): HA 3.912 3.912 4.747 -0.835 RESID 18 (T): CA 65.404 65.404 63.450 1.954 RESID 18 (T): H 8.277 8.277 8.915 -0.638 RESID 19 (L): HA 4.491 4.491 4.912 -0.421 RESID 19 (L): CB 40.963 40.963 41.769 -0.806 RESID 19 (L): H 8.474 8.474 7.726 0.748 RESID 20 (G): N 105.833 105.833 108.010 -2.177 RESID 20 (G): CA 45.959 45.959 45.761 0.198 RESID 20 (G): H 8.123 8.123 8.445 -0.322 RESID 21 (T): N 111.926 111.926 111.793 0.133 RESID 21 (T): HA 4.653 4.653 4.395 0.258 RESID 21 (T): CB 68.777 68.777 70.095 -1.318 RESID 21 (T): H 7.658 7.658 7.539 0.119 RESID 22 (C): HA 4.641 4.641 4.570 0.071 RESID 22 (C): CB 44.757 44.757 27.595 17.162 RESID 22 (C): H 8.470 8.470 8.858 -0.388 RESID 23 (S): N 122.918 122.918 118.954 3.964 RESID 23 (S): HA 4.423 4.423 4.313 0.110 RESID 23 (S): CA 59.914 59.914 60.267 -0.353 RESID 23 (S): CB 64.597 64.597 63.605 0.992 RESID 23 (S): H 10.973 10.973 8.612 2.361 RESID 24 (T): N 124.108 124.108 114.842 9.266 RESID 24 (T): HA 3.979 3.979 4.496 -0.517 RESID 24 (T): CA 63.960 63.960 61.292 2.668 RESID 24 (T): CB 68.471 68.471 69.815 -1.344 RESID 24 (T): H 9.476 9.476 8.057 1.419 RESID 25 (Q): N 128.543 128.543 121.954 6.589 RESID 25 (Q): HA 3.925 3.925 4.551 -0.626 RESID 25 (Q): CA 57.951 57.951 56.680 1.271 RESID 25 (Q): CB 28.195 28.195 28.703 -0.508 RESID 25 (Q): H 8.714 8.714 8.564 0.150 RESID 26 (G): CA 45.249 45.249 44.937 0.312 RESID 26 (G): H 8.810 8.810 8.385 0.425 RESID 27 (C): N 117.687 117.687 118.007 -0.320 RESID 27 (C): HA 5.073 5.073 4.662 0.411 RESID 27 (C): CB 49.941 49.941 31.061 18.880 RESID 27 (C): H 7.697 7.697 7.861 -0.164 RESID 28 (T): N 115.298 115.298 118.379 -3.081 RESID 28 (T): HA 4.488 4.488 4.686 -0.198 RESID 28 (T): CA 60.019 60.019 61.296 -1.277 RESID 28 (T): CB 71.515 71.515 70.006 1.509 RESID 28 (T): H 9.354 9.354 8.728 0.626 N HA C CA CB H RESID 3 (P): ----- 0.155 ----- 1.908 -0.364 ----- RESID 4 (I): 7.777 0.470 ----- -0.784 -0.126 0.774 RESID 5 (C): 0.546 0.286 ----- ----- 14.107 -0.696 RESID 6 (K): -0.025 0.121 ----- ----- ----- 1.089 RESID 7 (R): -2.832 0.253 ----- ----- 2.029 0.130 RESID 8 (N): ----- -0.430 ----- 1.233 -1.131 -0.692 RESID 9 (G): -4.792 ----- ----- -0.074 ----- 0.187 RESID 10 (L): 1.898 0.303 ----- 0.618 -1.061 0.114 RESID 11 (P): ----- 0.625 ----- ----- -1.966 ----- RESID 12 (V): -1.704 0.137 ----- ----- -1.187 -0.063 RESID 13 (C): ----- -0.359 ----- 0.530 19.311 0.011 RESID 14 (G): ----- ----- ----- 0.549 ----- -0.329 RESID 15 (E): -2.357 0.138 ----- ----- 3.008 -0.943 RESID 16 (T): 1.353 0.300 ----- ----- 2.051 0.284 RESID 17 (C): -8.002 0.377 ----- 4.939 18.500 -0.075 RESID 18 (T): 2.221 -0.835 ----- 1.954 ----- -0.638 RESID 19 (L): ----- -0.421 ----- ----- -0.806 0.748 RESID 20 (G): -2.177 ----- ----- 0.198 ----- -0.322 RESID 21 (T): 0.133 0.258 ----- ----- -1.318 0.119 RESID 22 (C): ----- 0.071 ----- ----- 17.162 -0.388 RESID 23 (S): 3.964 0.110 ----- -0.353 0.992 2.361 RESID 24 (T): 9.266 -0.517 ----- 2.668 -1.344 1.419 RESID 25 (Q): 6.589 -0.626 ----- 1.271 -0.508 0.150 RESID 26 (G): ----- ----- ----- 0.312 ----- 0.425 RESID 27 (C): -0.320 0.411 ----- ----- 18.880 -0.164 RESID 28 (T): -3.081 -0.198 ----- -1.277 1.509 0.626 DATA CS_STAT_INFO N RMS: 4.231 ppm Count: 19 Average Difference: -0.315 +/- 4.335 ppm DATA CS_STAT_INFO HA RMS: 0.397 ppm Count: 31 Average Difference: -0.034 +/- 0.402 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: 1.698 ppm Count: 16 Average Difference: -0.903 +/- 1.486 ppm DATA CS_STAT_INFO CB RMS: 8.724 ppm Count: 21 Average Difference: -4.174 +/- 7.849 ppm DATA CS_STAT_INFO HN RMS: 0.744 ppm Count: 25 Average Difference: -0.193 +/- 0.733 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.858 -2.394 RESID 2 (W): HA 4.021 4.021 4.666 -0.645 RESID 2 (W): CA 59.121 59.121 58.076 1.045 RESID 2 (W): CB 29.689 29.689 29.891 -0.202 RESID 2 (W): H 8.268 8.268 7.556 0.712 RESID 3 (P): HA 3.451 3.451 3.282 0.169 RESID 3 (P): CA 65.215 65.215 63.308 1.907 RESID 3 (P): CB 31.750 31.750 32.071 -0.321 RESID 4 (I): N 126.955 126.955 119.243 7.712 RESID 4 (I): HA 4.186 4.186 3.720 0.466 RESID 4 (I): CA 60.005 60.005 60.672 -0.667 RESID 4 (I): CB 37.409 37.409 37.538 -0.129 RESID 4 (I): H 8.276 8.276 7.529 0.747 RESID 5 (C): N 124.228 124.228 123.850 0.378 RESID 5 (C): HA 4.825 4.825 4.528 0.297 RESID 5 (C): CB 43.781 43.781 29.768 14.013 RESID 5 (C): H 7.650 7.650 8.377 -0.727 RESID 6 (K): N 122.395 122.395 122.523 -0.128 RESID 6 (K): HA 4.938 4.938 5.034 -0.096 RESID 6 (K): H 9.212 9.212 8.162 1.050 RESID 7 (R): N 122.102 122.102 125.390 -3.288 RESID 7 (R): HA 4.711 4.711 4.285 0.426 RESID 7 (R): CB 32.721 32.721 30.803 1.918 RESID 7 (R): H 8.700 8.700 8.576 0.124 RESID 8 (N): HA 4.315 4.315 4.825 -0.510 RESID 8 (N): CA 54.388 54.388 52.950 1.438 RESID 8 (N): CB 37.565 37.565 39.188 -1.623 RESID 8 (N): H 7.794 7.794 8.373 -0.579 RESID 9 (G): N 101.289 101.289 106.585 -5.296 RESID 9 (G): CA 45.264 45.264 45.279 -0.015 RESID 9 (G): H 8.652 8.652 8.499 0.153 RESID 10 (L): N 120.783 120.783 118.636 2.147 RESID 10 (L): HA 5.055 5.055 4.712 0.343 RESID 10 (L): CA 51.535 51.535 51.022 0.513 RESID 10 (L): CB 44.060 44.060 45.282 -1.222 RESID 10 (L): H 7.791 7.791 7.652 0.139 RESID 11 (P): HA 5.057 5.057 4.458 0.599 RESID 11 (P): CB 28.337 28.337 30.672 -2.335 RESID 12 (V): N 115.299 115.299 116.574 -1.275 RESID 12 (V): HA 4.601 4.601 4.384 0.217 RESID 12 (V): CB 31.101 31.101 32.501 -1.400 RESID 12 (V): H 7.971 7.971 8.295 -0.324 RESID 13 (C): HA 4.331 4.331 4.696 -0.365 RESID 13 (C): CA 59.105 59.105 58.804 0.301 RESID 13 (C): CB 48.573 48.573 29.214 19.359 RESID 13 (C): H 8.103 8.103 8.071 0.032 RESID 14 (G): CA 46.469 46.469 45.848 0.621 RESID 14 (G): H 8.433 8.433 8.734 -0.301 RESID 15 (E): N 115.613 115.613 117.966 -2.353 RESID 15 (E): HA 4.667 4.667 4.509 0.158 RESID 15 (E): CB 32.554 32.554 30.180 2.374 RESID 15 (E): H 7.064 7.064 8.041 -0.977 RESID 16 (T): N 115.298 115.298 114.209 1.089 RESID 16 (T): HA 4.525 4.525 4.195 0.330 RESID 16 (T): CB 70.742 70.742 68.362 2.380 RESID 16 (T): H 8.413 8.413 8.001 0.412 RESID 17 (C): N 115.927 115.927 124.708 -8.781 RESID 17 (C): HA 5.061 5.061 4.701 0.360 RESID 17 (C): CA 62.598 62.598 57.471 5.128 RESID 17 (C): CB 47.454 47.454 29.010 18.444 RESID 17 (C): H 8.239 8.239 8.242 -0.003 RESID 18 (T): N 117.192 117.192 115.490 1.702 RESID 18 (T): HA 3.912 3.912 4.773 -0.861 RESID 18 (T): CA 65.404 65.404 63.313 2.091 RESID 18 (T): H 8.277 8.277 8.824 -0.547 RESID 19 (L): HA 4.491 4.491 4.902 -0.411 RESID 19 (L): CB 40.963 40.963 41.852 -0.889 RESID 19 (L): H 8.474 8.474 7.680 0.794 RESID 20 (G): N 105.833 105.833 108.105 -2.272 RESID 20 (G): CA 45.959 45.959 45.785 0.174 RESID 20 (G): H 8.123 8.123 8.464 -0.341 RESID 21 (T): N 111.926 111.926 111.896 0.030 RESID 21 (T): HA 4.653 4.653 4.397 0.256 RESID 21 (T): CB 68.777 68.777 70.103 -1.326 RESID 21 (T): H 7.658 7.658 7.565 0.093 RESID 22 (C): HA 4.641 4.641 4.524 0.117 RESID 22 (C): CB 44.757 44.757 27.548 17.209 RESID 22 (C): H 8.470 8.470 8.891 -0.421 RESID 23 (S): N 122.918 122.918 119.270 3.648 RESID 23 (S): HA 4.423 4.423 4.338 0.085 RESID 23 (S): CA 59.914 59.914 60.284 -0.370 RESID 23 (S): CB 64.597 64.597 63.658 0.939 RESID 23 (S): H 10.973 10.973 8.661 2.312 RESID 24 (T): N 124.108 124.108 115.480 8.628 RESID 24 (T): HA 3.979 3.979 4.351 -0.372 RESID 24 (T): CA 63.960 63.960 61.938 2.022 RESID 24 (T): CB 68.471 68.471 69.689 -1.218 RESID 24 (T): H 9.476 9.476 8.256 1.220 RESID 25 (Q): N 128.543 128.543 122.587 5.956 RESID 25 (Q): HA 3.925 3.925 4.450 -0.525 RESID 25 (Q): CA 57.951 57.951 55.935 2.016 RESID 25 (Q): CB 28.195 28.195 27.743 0.452 RESID 25 (Q): H 8.714 8.714 8.642 0.072 RESID 26 (G): CA 45.249 45.249 44.995 0.254 RESID 26 (G): H 8.810 8.810 8.280 0.530 RESID 27 (C): N 117.687 117.687 121.704 -4.017 RESID 27 (C): HA 5.073 5.073 4.425 0.648 RESID 27 (C): CB 49.941 49.941 27.360 22.581 RESID 27 (C): H 7.697 7.697 8.159 -0.462 RESID 28 (T): N 115.298 115.298 119.369 -4.071 RESID 28 (T): HA 4.488 4.488 4.619 -0.131 RESID 28 (T): CA 60.019 60.019 61.343 -1.324 RESID 28 (T): CB 71.515 71.515 69.871 1.644 RESID 28 (T): H 9.354 9.354 8.602 0.752 N HA C CA CB H RESID 3 (P): ----- 0.169 ----- 1.907 -0.321 ----- RESID 4 (I): 7.712 0.466 ----- -0.667 -0.129 0.747 RESID 5 (C): 0.378 0.297 ----- ----- 14.013 -0.727 RESID 6 (K): -0.128 -0.096 ----- ----- ----- 1.050 RESID 7 (R): -3.288 0.426 ----- ----- 1.918 0.124 RESID 8 (N): ----- -0.510 ----- 1.438 -1.623 -0.579 RESID 9 (G): -5.296 ----- ----- -0.015 ----- 0.153 RESID 10 (L): 2.147 0.343 ----- 0.513 -1.222 0.139 RESID 11 (P): ----- 0.599 ----- ----- -2.335 ----- RESID 12 (V): -1.275 0.217 ----- ----- -1.400 -0.324 RESID 13 (C): ----- -0.365 ----- 0.301 19.359 0.032 RESID 14 (G): ----- ----- ----- 0.621 ----- -0.301 RESID 15 (E): -2.353 0.158 ----- ----- 2.374 -0.977 RESID 16 (T): 1.089 0.330 ----- ----- 2.380 0.412 RESID 17 (C): -8.781 0.360 ----- 5.128 18.444 -0.003 RESID 18 (T): 1.702 -0.861 ----- 2.091 ----- -0.547 RESID 19 (L): ----- -0.411 ----- ----- -0.889 0.794 RESID 20 (G): -2.272 ----- ----- 0.174 ----- -0.341 RESID 21 (T): 0.030 0.256 ----- ----- -1.326 0.093 RESID 22 (C): ----- 0.117 ----- ----- 17.209 -0.421 RESID 23 (S): 3.648 0.085 ----- -0.370 0.939 2.312 RESID 24 (T): 8.628 -0.372 ----- 2.022 -1.218 1.220 RESID 25 (Q): 5.956 -0.525 ----- 2.016 0.452 0.072 RESID 26 (G): ----- ----- ----- 0.254 ----- 0.530 RESID 27 (C): -4.017 0.648 ----- ----- 22.581 -0.462 RESID 28 (T): -4.071 -0.131 ----- -1.324 1.644 0.752 DATA CS_STAT_INFO N RMS: 4.342 ppm Count: 19 Average Difference: 0.136 +/- 4.459 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 31 Average Difference: -0.072 +/- 0.399 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: 1.746 ppm Count: 16 Average Difference: -0.946 +/- 1.516 ppm DATA CS_STAT_INFO CB RMS: 9.134 ppm Count: 21 Average Difference: -4.317 +/- 8.248 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 25 Average Difference: -0.178 +/- 0.729 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.491 -2.027 RESID 2 (W): HA 4.021 4.021 4.660 -0.639 RESID 2 (W): CA 59.121 59.121 57.952 1.169 RESID 2 (W): CB 29.689 29.689 29.884 -0.195 RESID 2 (W): H 8.268 8.268 7.512 0.756 RESID 3 (P): HA 3.451 3.451 3.269 0.182 RESID 3 (P): CA 65.215 65.215 63.286 1.929 RESID 3 (P): CB 31.750 31.750 32.070 -0.320 RESID 4 (I): N 126.955 126.955 119.100 7.855 RESID 4 (I): HA 4.186 4.186 3.718 0.468 RESID 4 (I): CA 60.005 60.005 60.826 -0.821 RESID 4 (I): CB 37.409 37.409 37.551 -0.142 RESID 4 (I): H 8.276 8.276 7.563 0.713 RESID 5 (C): N 124.228 124.228 122.923 1.305 RESID 5 (C): HA 4.825 4.825 4.741 0.084 RESID 5 (C): CB 43.781 43.781 30.407 13.374 RESID 5 (C): H 7.650 7.650 8.265 -0.615 RESID 6 (K): N 122.395 122.395 121.194 1.201 RESID 6 (K): HA 4.938 4.938 4.987 -0.049 RESID 6 (K): H 9.212 9.212 8.845 0.367 RESID 7 (R): N 122.102 122.102 126.274 -4.172 RESID 7 (R): HA 4.711 4.711 4.250 0.461 RESID 7 (R): CB 32.721 32.721 30.748 1.973 RESID 7 (R): H 8.700 8.700 8.532 0.168 RESID 8 (N): HA 4.315 4.315 4.801 -0.486 RESID 8 (N): CA 54.388 54.388 52.785 1.603 RESID 8 (N): CB 37.565 37.565 38.563 -0.998 RESID 8 (N): H 7.794 7.794 8.316 -0.522 RESID 9 (G): N 101.289 101.289 106.972 -5.683 RESID 9 (G): CA 45.264 45.264 44.960 0.304 RESID 9 (G): H 8.652 8.652 8.492 0.160 RESID 10 (L): N 120.783 120.783 118.104 2.679 RESID 10 (L): HA 5.055 5.055 4.689 0.366 RESID 10 (L): CA 51.535 51.535 51.384 0.151 RESID 10 (L): CB 44.060 44.060 45.452 -1.392 RESID 10 (L): H 7.791 7.791 7.709 0.082 RESID 11 (P): HA 5.057 5.057 4.447 0.610 RESID 11 (P): CB 28.337 28.337 30.545 -2.208 RESID 12 (V): N 115.299 115.299 116.431 -1.132 RESID 12 (V): HA 4.601 4.601 4.356 0.245 RESID 12 (V): CB 31.101 31.101 32.405 -1.304 RESID 12 (V): H 7.971 7.971 8.332 -0.361 RESID 13 (C): HA 4.331 4.331 4.691 -0.360 RESID 13 (C): CA 59.105 59.105 58.691 0.414 RESID 13 (C): CB 48.573 48.573 29.154 19.419 RESID 13 (C): H 8.103 8.103 7.914 0.189 RESID 14 (G): CA 46.469 46.469 46.049 0.420 RESID 14 (G): H 8.433 8.433 8.737 -0.304 RESID 15 (E): N 115.613 115.613 117.687 -2.074 RESID 15 (E): HA 4.667 4.667 4.471 0.196 RESID 15 (E): CB 32.554 32.554 30.061 2.493 RESID 15 (E): H 7.064 7.064 8.156 -1.092 RESID 16 (T): N 115.298 115.298 113.893 1.405 RESID 16 (T): HA 4.525 4.525 4.178 0.347 RESID 16 (T): CB 70.742 70.742 68.512 2.230 RESID 16 (T): H 8.413 8.413 7.968 0.445 RESID 17 (C): N 115.927 115.927 124.999 -9.072 RESID 17 (C): HA 5.061 5.061 4.681 0.380 RESID 17 (C): CA 62.598 62.598 57.014 5.584 RESID 17 (C): CB 47.454 47.454 28.952 18.502 RESID 17 (C): H 8.239 8.239 8.175 0.064 RESID 18 (T): N 117.192 117.192 115.507 1.685 RESID 18 (T): HA 3.912 3.912 4.808 -0.896 RESID 18 (T): CA 65.404 65.404 62.648 2.756 RESID 18 (T): H 8.277 8.277 8.701 -0.424 RESID 19 (L): HA 4.491 4.491 4.876 -0.385 RESID 19 (L): CB 40.963 40.963 42.000 -1.037 RESID 19 (L): H 8.474 8.474 7.877 0.597 RESID 20 (G): N 105.833 105.833 108.210 -2.377 RESID 20 (G): CA 45.959 45.959 45.690 0.269 RESID 20 (G): H 8.123 8.123 8.363 -0.240 RESID 21 (T): N 111.926 111.926 112.414 -0.488 RESID 21 (T): HA 4.653 4.653 4.379 0.274 RESID 21 (T): CB 68.777 68.777 70.093 -1.316 RESID 21 (T): H 7.658 7.658 7.569 0.089 RESID 22 (C): HA 4.641 4.641 4.566 0.075 RESID 22 (C): CB 44.757 44.757 27.922 16.835 RESID 22 (C): H 8.470 8.470 8.789 -0.319 RESID 23 (S): N 122.918 122.918 116.614 6.304 RESID 23 (S): HA 4.423 4.423 4.421 0.002 RESID 23 (S): CA 59.914 59.914 59.865 0.049 RESID 23 (S): CB 64.597 64.597 63.607 0.990 RESID 23 (S): H 10.973 10.973 8.659 2.314 RESID 24 (T): N 124.108 124.108 116.026 8.082 RESID 24 (T): HA 3.979 3.979 4.209 -0.230 RESID 24 (T): CA 63.960 63.960 62.842 1.118 RESID 24 (T): CB 68.471 68.471 69.788 -1.317 RESID 24 (T): H 9.476 9.476 8.284 1.192 RESID 25 (Q): N 128.543 128.543 123.382 5.161 RESID 25 (Q): HA 3.925 3.925 4.320 -0.395 RESID 25 (Q): CA 57.951 57.951 55.501 2.450 RESID 25 (Q): CB 28.195 28.195 27.521 0.674 RESID 25 (Q): H 8.714 8.714 8.588 0.126 RESID 26 (G): CA 45.249 45.249 44.870 0.379 RESID 26 (G): H 8.810 8.810 8.253 0.557 RESID 27 (C): N 117.687 117.687 120.912 -3.225 RESID 27 (C): HA 5.073 5.073 4.401 0.672 RESID 27 (C): CB 49.941 49.941 26.894 23.047 RESID 27 (C): H 7.697 7.697 8.273 -0.576 RESID 28 (T): N 115.298 115.298 115.947 -0.649 RESID 28 (T): HA 4.488 4.488 4.694 -0.206 RESID 28 (T): CA 60.019 60.019 61.583 -1.564 RESID 28 (T): CB 71.515 71.515 71.160 0.355 RESID 28 (T): H 9.354 9.354 8.689 0.665 N HA C CA CB H RESID 3 (P): ----- 0.182 ----- 1.929 -0.320 ----- RESID 4 (I): 7.855 0.468 ----- -0.821 -0.142 0.713 RESID 5 (C): 1.305 0.084 ----- ----- 13.374 -0.615 RESID 6 (K): 1.201 -0.049 ----- ----- ----- 0.367 RESID 7 (R): -4.172 0.461 ----- ----- 1.973 0.168 RESID 8 (N): ----- -0.486 ----- 1.603 -0.998 -0.522 RESID 9 (G): -5.683 ----- ----- 0.304 ----- 0.160 RESID 10 (L): 2.679 0.366 ----- 0.151 -1.392 0.082 RESID 11 (P): ----- 0.610 ----- ----- -2.208 ----- RESID 12 (V): -1.132 0.245 ----- ----- -1.304 -0.361 RESID 13 (C): ----- -0.360 ----- 0.414 19.419 0.189 RESID 14 (G): ----- ----- ----- 0.420 ----- -0.304 RESID 15 (E): -2.074 0.196 ----- ----- 2.493 -1.092 RESID 16 (T): 1.405 0.347 ----- ----- 2.230 0.445 RESID 17 (C): -9.072 0.380 ----- 5.584 18.502 0.064 RESID 18 (T): 1.685 -0.896 ----- 2.756 ----- -0.424 RESID 19 (L): ----- -0.385 ----- ----- -1.037 0.597 RESID 20 (G): -2.377 ----- ----- 0.269 ----- -0.240 RESID 21 (T): -0.488 0.274 ----- ----- -1.316 0.089 RESID 22 (C): ----- 0.075 ----- ----- 16.835 -0.319 RESID 23 (S): 6.304 0.002 ----- 0.049 0.990 2.314 RESID 24 (T): 8.082 -0.230 ----- 1.118 -1.317 1.192 RESID 25 (Q): 5.161 -0.395 ----- 2.450 0.674 0.126 RESID 26 (G): ----- ----- ----- 0.379 ----- 0.557 RESID 27 (C): -3.225 0.672 ----- ----- 23.047 -0.576 RESID 28 (T): -0.649 -0.206 ----- -1.564 0.355 0.665 DATA CS_STAT_INFO N RMS: 4.395 ppm Count: 19 Average Difference: -0.251 +/- 4.508 ppm DATA CS_STAT_INFO HA RMS: 0.393 ppm Count: 31 Average Difference: -0.073 +/- 0.393 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: 1.896 ppm Count: 16 Average Difference: -1.013 +/- 1.655 ppm DATA CS_STAT_INFO CB RMS: 9.112 ppm Count: 21 Average Difference: -4.270 +/- 8.249 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 25 Average Difference: -0.161 +/- 0.693 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.749 -2.285 RESID 2 (W): HA 4.021 4.021 4.684 -0.663 RESID 2 (W): CA 59.121 59.121 58.387 0.734 RESID 2 (W): CB 29.689 29.689 29.770 -0.081 RESID 2 (W): H 8.268 8.268 7.571 0.697 RESID 3 (P): HA 3.451 3.451 3.273 0.178 RESID 3 (P): CA 65.215 65.215 63.297 1.918 RESID 3 (P): CB 31.750 31.750 32.052 -0.302 RESID 4 (I): N 126.955 126.955 119.164 7.791 RESID 4 (I): HA 4.186 4.186 3.734 0.452 RESID 4 (I): CA 60.005 60.005 61.391 -1.386 RESID 4 (I): CB 37.409 37.409 37.255 0.153 RESID 4 (I): H 8.276 8.276 7.422 0.854 RESID 5 (C): N 124.228 124.228 123.683 0.545 RESID 5 (C): HA 4.825 4.825 4.600 0.225 RESID 5 (C): CB 43.781 43.781 29.521 14.260 RESID 5 (C): H 7.650 7.650 8.135 -0.485 RESID 6 (K): N 122.395 122.395 121.591 0.804 RESID 6 (K): HA 4.938 4.938 4.988 -0.050 RESID 6 (K): H 9.212 9.212 7.985 1.227 RESID 7 (R): N 122.102 122.102 124.208 -2.106 RESID 7 (R): HA 4.711 4.711 4.076 0.635 RESID 7 (R): CB 32.721 32.721 31.098 1.623 RESID 7 (R): H 8.700 8.700 8.057 0.643 RESID 8 (N): HA 4.315 4.315 4.740 -0.425 RESID 8 (N): CA 54.388 54.388 52.892 1.496 RESID 8 (N): CB 37.565 37.565 37.777 -0.212 RESID 8 (N): H 7.794 7.794 8.149 -0.355 RESID 9 (G): N 101.289 101.289 106.557 -5.268 RESID 9 (G): CA 45.264 45.264 45.099 0.165 RESID 9 (G): H 8.652 8.652 8.454 0.198 RESID 10 (L): N 120.783 120.783 118.475 2.308 RESID 10 (L): HA 5.055 5.055 4.695 0.360 RESID 10 (L): CA 51.535 51.535 51.276 0.259 RESID 10 (L): CB 44.060 44.060 45.498 -1.438 RESID 10 (L): H 7.791 7.791 7.700 0.091 RESID 11 (P): HA 5.057 5.057 4.488 0.569 RESID 11 (P): CB 28.337 28.337 30.714 -2.377 RESID 12 (V): N 115.299 115.299 117.830 -2.531 RESID 12 (V): HA 4.601 4.601 4.224 0.377 RESID 12 (V): CB 31.101 31.101 32.549 -1.448 RESID 12 (V): H 7.971 7.971 8.084 -0.113 RESID 13 (C): HA 4.331 4.331 4.501 -0.170 RESID 13 (C): CA 59.105 59.105 59.227 -0.122 RESID 13 (C): CB 48.573 48.573 26.923 21.650 RESID 13 (C): H 8.103 8.103 7.979 0.124 RESID 14 (G): CA 46.469 46.469 45.967 0.502 RESID 14 (G): H 8.433 8.433 8.611 -0.178 RESID 15 (E): N 115.613 115.613 116.552 -0.939 RESID 15 (E): HA 4.667 4.667 4.628 0.039 RESID 15 (E): CB 32.554 32.554 32.912 -0.358 RESID 15 (E): H 7.064 7.064 7.862 -0.798 RESID 16 (T): N 115.298 115.298 112.370 2.928 RESID 16 (T): HA 4.525 4.525 4.780 -0.255 RESID 16 (T): CB 70.742 70.742 69.747 0.995 RESID 16 (T): H 8.413 8.413 8.061 0.352 RESID 17 (C): N 115.927 115.927 123.983 -8.056 RESID 17 (C): HA 5.061 5.061 4.755 0.306 RESID 17 (C): CA 62.598 62.598 57.184 5.414 RESID 17 (C): CB 47.454 47.454 29.103 18.351 RESID 17 (C): H 8.239 8.239 8.442 -0.203 RESID 18 (T): N 117.192 117.192 116.066 1.126 RESID 18 (T): HA 3.912 3.912 4.800 -0.888 RESID 18 (T): CA 65.404 65.404 63.132 2.272 RESID 18 (T): H 8.277 8.277 8.779 -0.502 RESID 19 (L): HA 4.491 4.491 4.865 -0.374 RESID 19 (L): CB 40.963 40.963 42.190 -1.226 RESID 19 (L): H 8.474 8.474 7.841 0.633 RESID 20 (G): N 105.833 105.833 108.013 -2.180 RESID 20 (G): CA 45.959 45.959 45.622 0.337 RESID 20 (G): H 8.123 8.123 8.339 -0.216 RESID 21 (T): N 111.926 111.926 111.630 0.296 RESID 21 (T): HA 4.653 4.653 4.397 0.256 RESID 21 (T): CB 68.777 68.777 70.121 -1.344 RESID 21 (T): H 7.658 7.658 7.609 0.049 RESID 22 (C): HA 4.641 4.641 4.642 -0.001 RESID 22 (C): CB 44.757 44.757 28.461 16.296 RESID 22 (C): H 8.470 8.470 8.700 -0.230 RESID 23 (S): N 122.918 122.918 118.530 4.388 RESID 23 (S): HA 4.423 4.423 4.310 0.113 RESID 23 (S): CA 59.914 59.914 60.108 -0.194 RESID 23 (S): CB 64.597 64.597 63.410 1.187 RESID 23 (S): H 10.973 10.973 8.837 2.136 RESID 24 (T): N 124.108 124.108 115.528 8.580 RESID 24 (T): HA 3.979 3.979 4.299 -0.320 RESID 24 (T): CA 63.960 63.960 61.975 1.985 RESID 24 (T): CB 68.471 68.471 69.846 -1.375 RESID 24 (T): H 9.476 9.476 7.660 1.816 RESID 25 (Q): N 128.543 128.543 122.314 6.229 RESID 25 (Q): HA 3.925 3.925 4.389 -0.464 RESID 25 (Q): CA 57.951 57.951 56.005 1.946 RESID 25 (Q): CB 28.195 28.195 28.711 -0.516 RESID 25 (Q): H 8.714 8.714 8.537 0.177 RESID 26 (G): CA 45.249 45.249 44.777 0.472 RESID 26 (G): H 8.810 8.810 8.592 0.218 RESID 27 (C): N 117.687 117.687 119.534 -1.847 RESID 27 (C): HA 5.073 5.073 4.505 0.568 RESID 27 (C): CB 49.941 49.941 28.951 20.991 RESID 27 (C): H 7.697 7.697 8.026 -0.329 RESID 28 (T): N 115.298 115.298 116.376 -1.078 RESID 28 (T): HA 4.488 4.488 4.567 -0.079 RESID 28 (T): CA 60.019 60.019 61.712 -1.694 RESID 28 (T): CB 71.515 71.515 69.970 1.545 RESID 28 (T): H 9.354 9.354 8.458 0.896 N HA C CA CB H RESID 3 (P): ----- 0.178 ----- 1.918 -0.302 ----- RESID 4 (I): 7.791 0.452 ----- -1.386 0.153 0.854 RESID 5 (C): 0.545 0.225 ----- ----- 14.260 -0.485 RESID 6 (K): 0.804 -0.050 ----- ----- ----- 1.227 RESID 7 (R): -2.106 0.635 ----- ----- 1.623 0.643 RESID 8 (N): ----- -0.425 ----- 1.496 -0.212 -0.355 RESID 9 (G): -5.268 ----- ----- 0.165 ----- 0.198 RESID 10 (L): 2.308 0.360 ----- 0.259 -1.438 0.091 RESID 11 (P): ----- 0.569 ----- ----- -2.377 ----- RESID 12 (V): -2.531 0.377 ----- ----- -1.448 -0.113 RESID 13 (C): ----- -0.170 ----- -0.122 21.650 0.124 RESID 14 (G): ----- ----- ----- 0.502 ----- -0.178 RESID 15 (E): -0.939 0.039 ----- ----- -0.358 -0.798 RESID 16 (T): 2.928 -0.255 ----- ----- 0.995 0.352 RESID 17 (C): -8.056 0.306 ----- 5.414 18.351 -0.203 RESID 18 (T): 1.126 -0.888 ----- 2.272 ----- -0.502 RESID 19 (L): ----- -0.374 ----- ----- -1.226 0.633 RESID 20 (G): -2.180 ----- ----- 0.337 ----- -0.216 RESID 21 (T): 0.296 0.256 ----- ----- -1.344 0.049 RESID 22 (C): ----- -0.001 ----- ----- 16.296 -0.230 RESID 23 (S): 4.388 0.113 ----- -0.194 1.187 2.136 RESID 24 (T): 8.580 -0.320 ----- 1.985 -1.375 1.816 RESID 25 (Q): 6.229 -0.464 ----- 1.946 -0.516 0.177 RESID 26 (G): ----- ----- ----- 0.472 ----- 0.218 RESID 27 (C): -1.847 0.568 ----- ----- 20.991 -0.329 RESID 28 (T): -1.078 -0.079 ----- -1.694 1.545 0.896 DATA CS_STAT_INFO N RMS: 4.152 ppm Count: 19 Average Difference: -0.458 +/- 4.239 ppm DATA CS_STAT_INFO HA RMS: 0.386 ppm Count: 31 Average Difference: -0.064 +/- 0.387 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: 1.840 ppm Count: 16 Average Difference: -0.881 +/- 1.668 ppm DATA CS_STAT_INFO CB RMS: 9.097 ppm Count: 21 Average Difference: -4.113 +/- 8.315 ppm DATA CS_STAT_INFO HN RMS: 0.749 ppm Count: 25 Average Difference: -0.268 +/- 0.713 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 125.964 -1.500 RESID 2 (W): HA 4.021 4.021 4.640 -0.619 RESID 2 (W): CA 59.121 59.121 57.965 1.155 RESID 2 (W): CB 29.689 29.689 29.867 -0.178 RESID 2 (W): H 8.268 8.268 7.481 0.787 RESID 3 (P): HA 3.451 3.451 3.253 0.198 RESID 3 (P): CA 65.215 65.215 63.280 1.935 RESID 3 (P): CB 31.750 31.750 31.971 -0.221 RESID 4 (I): N 126.955 126.955 119.018 7.937 RESID 4 (I): HA 4.186 4.186 3.736 0.450 RESID 4 (I): CA 60.005 60.005 60.691 -0.686 RESID 4 (I): CB 37.409 37.409 37.552 -0.143 RESID 4 (I): H 8.276 8.276 7.644 0.632 RESID 5 (C): N 124.228 124.228 123.292 0.936 RESID 5 (C): HA 4.825 4.825 4.711 0.114 RESID 5 (C): CB 43.781 43.781 30.222 13.559 RESID 5 (C): H 7.650 7.650 8.276 -0.626 RESID 6 (K): N 122.395 122.395 122.154 0.241 RESID 6 (K): HA 4.938 4.938 4.983 -0.045 RESID 6 (K): H 9.212 9.212 8.847 0.365 RESID 7 (R): N 122.102 122.102 125.569 -3.467 RESID 7 (R): HA 4.711 4.711 4.293 0.418 RESID 7 (R): CB 32.721 32.721 30.806 1.915 RESID 7 (R): H 8.700 8.700 8.611 0.089 RESID 8 (N): HA 4.315 4.315 4.804 -0.489 RESID 8 (N): CA 54.388 54.388 53.011 1.377 RESID 8 (N): CB 37.565 37.565 38.605 -1.040 RESID 8 (N): H 7.794 7.794 8.453 -0.659 RESID 9 (G): N 101.289 101.289 106.527 -5.238 RESID 9 (G): CA 45.264 45.264 45.367 -0.103 RESID 9 (G): H 8.652 8.652 8.490 0.162 RESID 10 (L): N 120.783 120.783 118.549 2.234 RESID 10 (L): HA 5.055 5.055 4.731 0.324 RESID 10 (L): CA 51.535 51.535 51.012 0.523 RESID 10 (L): CB 44.060 44.060 45.296 -1.236 RESID 10 (L): H 7.791 7.791 7.673 0.118 RESID 11 (P): HA 5.057 5.057 4.458 0.599 RESID 11 (P): CB 28.337 28.337 30.858 -2.521 RESID 12 (V): N 115.299 115.299 117.528 -2.229 RESID 12 (V): HA 4.601 4.601 4.416 0.185 RESID 12 (V): CB 31.101 31.101 32.410 -1.309 RESID 12 (V): H 7.971 7.971 7.982 -0.011 RESID 13 (C): HA 4.331 4.331 4.699 -0.368 RESID 13 (C): CA 59.105 59.105 58.525 0.580 RESID 13 (C): CB 48.573 48.573 28.943 19.630 RESID 13 (C): H 8.103 8.103 8.086 0.017 RESID 14 (G): CA 46.469 46.469 46.155 0.314 RESID 14 (G): H 8.433 8.433 8.718 -0.285 RESID 15 (E): N 115.613 115.613 118.122 -2.509 RESID 15 (E): HA 4.667 4.667 4.552 0.115 RESID 15 (E): CB 32.554 32.554 29.752 2.802 RESID 15 (E): H 7.064 7.064 8.202 -1.138 RESID 16 (T): N 115.298 115.298 114.015 1.283 RESID 16 (T): HA 4.525 4.525 4.182 0.343 RESID 16 (T): CB 70.742 70.742 68.795 1.947 RESID 16 (T): H 8.413 8.413 7.972 0.441 RESID 17 (C): N 115.927 115.927 123.947 -8.020 RESID 17 (C): HA 5.061 5.061 4.827 0.234 RESID 17 (C): CA 62.598 62.598 56.832 5.766 RESID 17 (C): CB 47.454 47.454 30.066 17.388 RESID 17 (C): H 8.239 8.239 8.628 -0.389 RESID 18 (T): N 117.192 117.192 115.184 2.008 RESID 18 (T): HA 3.912 3.912 4.758 -0.846 RESID 18 (T): CA 65.404 65.404 64.235 1.169 RESID 18 (T): H 8.277 8.277 8.914 -0.637 RESID 19 (L): HA 4.491 4.491 4.771 -0.280 RESID 19 (L): CB 40.963 40.963 42.133 -1.170 RESID 19 (L): H 8.474 8.474 7.689 0.785 RESID 20 (G): N 105.833 105.833 107.540 -1.707 RESID 20 (G): CA 45.959 45.959 45.060 0.899 RESID 20 (G): H 8.123 8.123 8.248 -0.125 RESID 21 (T): N 111.926 111.926 111.651 0.275 RESID 21 (T): HA 4.653 4.653 4.375 0.278 RESID 21 (T): CB 68.777 68.777 69.814 -1.037 RESID 21 (T): H 7.658 7.658 7.564 0.094 RESID 22 (C): HA 4.641 4.641 4.417 0.224 RESID 22 (C): CB 44.757 44.757 28.171 16.587 RESID 22 (C): H 8.470 8.470 8.550 -0.080 RESID 23 (S): N 122.918 122.918 115.467 7.451 RESID 23 (S): HA 4.423 4.423 4.702 -0.279 RESID 23 (S): CA 59.914 59.914 58.494 1.420 RESID 23 (S): CB 64.597 64.597 63.431 1.166 RESID 23 (S): H 10.973 10.973 8.892 2.081 RESID 24 (T): N 124.108 124.108 115.098 9.010 RESID 24 (T): HA 3.979 3.979 4.394 -0.415 RESID 24 (T): CA 63.960 63.960 62.067 1.893 RESID 24 (T): CB 68.471 68.471 69.211 -0.740 RESID 24 (T): H 9.476 9.476 8.016 1.460 RESID 25 (Q): N 128.543 128.543 118.964 9.579 RESID 25 (Q): HA 3.925 3.925 4.063 -0.138 RESID 25 (Q): CA 57.951 57.951 56.451 1.500 RESID 25 (Q): CB 28.195 28.195 28.296 -0.101 RESID 25 (Q): H 8.714 8.714 8.143 0.571 RESID 26 (G): CA 45.249 45.249 44.804 0.445 RESID 26 (G): H 8.810 8.810 8.398 0.412 RESID 27 (C): N 117.687 117.687 120.480 -2.793 RESID 27 (C): HA 5.073 5.073 4.493 0.580 RESID 27 (C): CB 49.941 49.941 27.691 22.250 RESID 27 (C): H 7.697 7.697 8.200 -0.503 RESID 28 (T): N 115.298 115.298 117.812 -2.514 RESID 28 (T): HA 4.488 4.488 4.670 -0.182 RESID 28 (T): CA 60.019 60.019 61.290 -1.271 RESID 28 (T): CB 71.515 71.515 71.160 0.355 RESID 28 (T): H 9.354 9.354 8.849 0.505 N HA C CA CB H RESID 3 (P): ----- 0.198 ----- 1.935 -0.221 ----- RESID 4 (I): 7.937 0.450 ----- -0.686 -0.143 0.632 RESID 5 (C): 0.936 0.114 ----- ----- 13.559 -0.626 RESID 6 (K): 0.241 -0.045 ----- ----- ----- 0.365 RESID 7 (R): -3.467 0.418 ----- ----- 1.915 0.089 RESID 8 (N): ----- -0.489 ----- 1.377 -1.040 -0.659 RESID 9 (G): -5.238 ----- ----- -0.103 ----- 0.162 RESID 10 (L): 2.234 0.324 ----- 0.523 -1.236 0.118 RESID 11 (P): ----- 0.599 ----- ----- -2.521 ----- RESID 12 (V): -2.229 0.185 ----- ----- -1.309 -0.011 RESID 13 (C): ----- -0.368 ----- 0.580 19.630 0.017 RESID 14 (G): ----- ----- ----- 0.314 ----- -0.285 RESID 15 (E): -2.509 0.115 ----- ----- 2.802 -1.138 RESID 16 (T): 1.283 0.343 ----- ----- 1.947 0.441 RESID 17 (C): -8.020 0.234 ----- 5.766 17.388 -0.389 RESID 18 (T): 2.008 -0.846 ----- 1.169 ----- -0.637 RESID 19 (L): ----- -0.280 ----- ----- -1.170 0.785 RESID 20 (G): -1.707 ----- ----- 0.899 ----- -0.125 RESID 21 (T): 0.275 0.278 ----- ----- -1.037 0.094 RESID 22 (C): ----- 0.224 ----- ----- 16.587 -0.080 RESID 23 (S): 7.451 -0.279 ----- 1.420 1.166 2.081 RESID 24 (T): 9.010 -0.415 ----- 1.893 -0.740 1.460 RESID 25 (Q): 9.579 -0.138 ----- 1.500 -0.101 0.571 RESID 26 (G): ----- ----- ----- 0.445 ----- 0.412 RESID 27 (C): -2.793 0.580 ----- ----- 22.250 -0.503 RESID 28 (T): -2.514 -0.182 ----- -1.271 0.355 0.505 DATA CS_STAT_INFO N RMS: 4.798 ppm Count: 19 Average Difference: -0.578 +/- 4.894 ppm DATA CS_STAT_INFO HA RMS: 0.377 ppm Count: 31 Average Difference: -0.074 +/- 0.376 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: 1.824 ppm Count: 16 Average Difference: -1.057 +/- 1.535 ppm DATA CS_STAT_INFO CB RMS: 8.924 ppm Count: 21 Average Difference: -4.186 +/- 8.076 ppm DATA CS_STAT_INFO HN RMS: 0.700 ppm Count: 25 Average Difference: -0.163 +/- 0.695 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.890 -2.426 RESID 2 (W): HA 4.021 4.021 4.683 -0.662 RESID 2 (W): CA 59.121 59.121 58.316 0.805 RESID 2 (W): CB 29.689 29.689 29.827 -0.138 RESID 2 (W): H 8.268 8.268 7.584 0.684 RESID 3 (P): HA 3.451 3.451 3.274 0.177 RESID 3 (P): CA 65.215 65.215 63.304 1.911 RESID 3 (P): CB 31.750 31.750 32.057 -0.307 RESID 4 (I): N 126.955 126.955 119.179 7.776 RESID 4 (I): HA 4.186 4.186 3.736 0.450 RESID 4 (I): CA 60.005 60.005 61.372 -1.367 RESID 4 (I): CB 37.409 37.409 37.236 0.173 RESID 4 (I): H 8.276 8.276 7.419 0.857 RESID 5 (C): N 124.228 124.228 123.638 0.590 RESID 5 (C): HA 4.825 4.825 4.600 0.225 RESID 5 (C): CB 43.781 43.781 29.674 14.107 RESID 5 (C): H 7.650 7.650 8.132 -0.482 RESID 6 (K): N 122.395 122.395 121.404 0.991 RESID 6 (K): HA 4.938 4.938 4.962 -0.024 RESID 6 (K): H 9.212 9.212 7.998 1.214 RESID 7 (R): N 122.102 122.102 125.311 -3.209 RESID 7 (R): HA 4.711 4.711 4.052 0.659 RESID 7 (R): CB 32.721 32.721 30.953 1.768 RESID 7 (R): H 8.700 8.700 8.273 0.427 RESID 8 (N): HA 4.315 4.315 4.757 -0.442 RESID 8 (N): CA 54.388 54.388 53.007 1.381 RESID 8 (N): CB 37.565 37.565 38.044 -0.478 RESID 8 (N): H 7.794 7.794 8.450 -0.656 RESID 9 (G): N 101.289 101.289 106.262 -4.973 RESID 9 (G): CA 45.264 45.264 45.085 0.179 RESID 9 (G): H 8.652 8.652 8.480 0.172 RESID 10 (L): N 120.783 120.783 119.107 1.676 RESID 10 (L): HA 5.055 5.055 4.735 0.320 RESID 10 (L): CA 51.535 51.535 50.887 0.648 RESID 10 (L): CB 44.060 44.060 45.085 -1.025 RESID 10 (L): H 7.791 7.791 7.725 0.066 RESID 11 (P): HA 5.057 5.057 4.464 0.593 RESID 11 (P): CB 28.337 28.337 30.788 -2.451 RESID 12 (V): N 115.299 115.299 117.011 -1.712 RESID 12 (V): HA 4.601 4.601 4.246 0.355 RESID 12 (V): CB 31.101 31.101 32.498 -1.397 RESID 12 (V): H 7.971 7.971 8.247 -0.276 RESID 13 (C): HA 4.331 4.331 4.512 -0.181 RESID 13 (C): CA 59.105 59.105 58.971 0.134 RESID 13 (C): CB 48.573 48.573 27.541 21.032 RESID 13 (C): H 8.103 8.103 7.950 0.153 RESID 14 (G): CA 46.469 46.469 45.966 0.503 RESID 14 (G): H 8.433 8.433 8.611 -0.178 RESID 15 (E): N 115.613 115.613 116.958 -1.345 RESID 15 (E): HA 4.667 4.667 4.619 0.048 RESID 15 (E): CB 32.554 32.554 33.038 -0.485 RESID 15 (E): H 7.064 7.064 7.926 -0.862 RESID 16 (T): N 115.298 115.298 112.235 3.063 RESID 16 (T): HA 4.525 4.525 4.796 -0.271 RESID 16 (T): CB 70.742 70.742 69.453 1.289 RESID 16 (T): H 8.413 8.413 7.994 0.419 RESID 17 (C): N 115.927 115.927 124.550 -8.623 RESID 17 (C): HA 5.061 5.061 4.768 0.293 RESID 17 (C): CA 62.598 62.598 57.324 5.274 RESID 17 (C): CB 47.454 47.454 28.839 18.615 RESID 17 (C): H 8.239 8.239 8.401 -0.162 RESID 18 (T): N 117.192 117.192 115.756 1.436 RESID 18 (T): HA 3.912 3.912 4.789 -0.877 RESID 18 (T): CA 65.404 65.404 63.296 2.108 RESID 18 (T): H 8.277 8.277 8.764 -0.487 RESID 19 (L): HA 4.491 4.491 4.948 -0.457 RESID 19 (L): CB 40.963 40.963 41.999 -1.036 RESID 19 (L): H 8.474 8.474 7.753 0.721 RESID 20 (G): N 105.833 105.833 108.111 -2.278 RESID 20 (G): CA 45.959 45.959 45.554 0.404 RESID 20 (G): H 8.123 8.123 8.410 -0.287 RESID 21 (T): N 111.926 111.926 110.876 1.050 RESID 21 (T): HA 4.653 4.653 4.387 0.266 RESID 21 (T): CB 68.777 68.777 70.018 -1.241 RESID 21 (T): H 7.658 7.658 7.605 0.053 RESID 22 (C): HA 4.641 4.641 4.574 0.067 RESID 22 (C): CB 44.757 44.757 27.885 16.872 RESID 22 (C): H 8.470 8.470 8.805 -0.335 RESID 23 (S): N 122.918 122.918 117.995 4.923 RESID 23 (S): HA 4.423 4.423 4.325 0.098 RESID 23 (S): CA 59.914 59.914 60.352 -0.438 RESID 23 (S): CB 64.597 64.597 63.637 0.960 RESID 23 (S): H 10.973 10.973 8.732 2.241 RESID 24 (T): N 124.108 124.108 115.646 8.462 RESID 24 (T): HA 3.979 3.979 4.426 -0.447 RESID 24 (T): CA 63.960 63.960 61.636 2.324 RESID 24 (T): CB 68.471 68.471 69.596 -1.125 RESID 24 (T): H 9.476 9.476 7.714 1.762 RESID 25 (Q): N 128.543 128.543 122.999 5.544 RESID 25 (Q): HA 3.925 3.925 4.557 -0.632 RESID 25 (Q): CA 57.951 57.951 55.712 2.239 RESID 25 (Q): CB 28.195 28.195 28.673 -0.478 RESID 25 (Q): H 8.714 8.714 8.659 0.055 RESID 26 (G): CA 45.249 45.249 45.103 0.145 RESID 26 (G): H 8.810 8.810 8.326 0.484 RESID 27 (C): N 117.687 117.687 117.458 0.229 RESID 27 (C): HA 5.073 5.073 4.722 0.351 RESID 27 (C): CB 49.941 49.941 30.956 18.985 RESID 27 (C): H 7.697 7.697 7.969 -0.272 RESID 28 (T): N 115.298 115.298 116.091 -0.793 RESID 28 (T): HA 4.488 4.488 4.567 -0.079 RESID 28 (T): CA 60.019 60.019 61.786 -1.767 RESID 28 (T): CB 71.515 71.515 70.224 1.291 RESID 28 (T): H 9.354 9.354 8.375 0.979 N HA C CA CB H RESID 3 (P): ----- 0.177 ----- 1.911 -0.307 ----- RESID 4 (I): 7.776 0.450 ----- -1.367 0.173 0.857 RESID 5 (C): 0.590 0.225 ----- ----- 14.107 -0.482 RESID 6 (K): 0.991 -0.024 ----- ----- ----- 1.214 RESID 7 (R): -3.209 0.659 ----- ----- 1.768 0.427 RESID 8 (N): ----- -0.442 ----- 1.381 -0.478 -0.656 RESID 9 (G): -4.973 ----- ----- 0.179 ----- 0.172 RESID 10 (L): 1.676 0.320 ----- 0.648 -1.025 0.066 RESID 11 (P): ----- 0.593 ----- ----- -2.451 ----- RESID 12 (V): -1.712 0.355 ----- ----- -1.397 -0.276 RESID 13 (C): ----- -0.181 ----- 0.134 21.032 0.153 RESID 14 (G): ----- ----- ----- 0.503 ----- -0.178 RESID 15 (E): -1.345 0.048 ----- ----- -0.485 -0.862 RESID 16 (T): 3.063 -0.271 ----- ----- 1.289 0.419 RESID 17 (C): -8.623 0.293 ----- 5.274 18.615 -0.162 RESID 18 (T): 1.436 -0.877 ----- 2.108 ----- -0.487 RESID 19 (L): ----- -0.457 ----- ----- -1.036 0.721 RESID 20 (G): -2.278 ----- ----- 0.404 ----- -0.287 RESID 21 (T): 1.050 0.266 ----- ----- -1.241 0.053 RESID 22 (C): ----- 0.067 ----- ----- 16.872 -0.335 RESID 23 (S): 4.923 0.098 ----- -0.438 0.960 2.241 RESID 24 (T): 8.462 -0.447 ----- 2.324 -1.125 1.762 RESID 25 (Q): 5.544 -0.632 ----- 2.239 -0.478 0.055 RESID 26 (G): ----- ----- ----- 0.145 ----- 0.484 RESID 27 (C): 0.229 0.351 ----- ----- 18.985 -0.272 RESID 28 (T): -0.793 -0.079 ----- -1.767 1.291 0.979 DATA CS_STAT_INFO N RMS: 4.165 ppm Count: 19 Average Difference: -0.546 +/- 4.242 ppm DATA CS_STAT_INFO HA RMS: 0.399 ppm Count: 31 Average Difference: -0.027 +/- 0.405 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: 1.853 ppm Count: 16 Average Difference: -0.905 +/- 1.670 ppm DATA CS_STAT_INFO CB RMS: 8.875 ppm Count: 21 Average Difference: -4.044 +/- 8.095 ppm DATA CS_STAT_INFO HN RMS: 0.774 ppm Count: 25 Average Difference: -0.252 +/- 0.747 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.816 -2.352 RESID 2 (W): HA 4.021 4.021 4.669 -0.648 RESID 2 (W): CA 59.121 59.121 57.921 1.200 RESID 2 (W): CB 29.689 29.689 29.882 -0.193 RESID 2 (W): H 8.268 8.268 7.549 0.719 RESID 3 (P): HA 3.451 3.451 3.275 0.176 RESID 3 (P): CA 65.215 65.215 63.306 1.909 RESID 3 (P): CB 31.750 31.750 32.039 -0.290 RESID 4 (I): N 126.955 126.955 119.218 7.737 RESID 4 (I): HA 4.186 4.186 3.862 0.324 RESID 4 (I): CA 60.005 60.005 61.363 -1.358 RESID 4 (I): CB 37.409 37.409 37.239 0.170 RESID 4 (I): H 8.276 8.276 7.432 0.844 RESID 5 (C): N 124.228 124.228 123.618 0.610 RESID 5 (C): HA 4.825 4.825 4.553 0.272 RESID 5 (C): CB 43.781 43.781 30.227 13.554 RESID 5 (C): H 7.650 7.650 8.284 -0.634 RESID 6 (K): N 122.395 122.395 121.883 0.512 RESID 6 (K): HA 4.938 4.938 4.802 0.136 RESID 6 (K): H 9.212 9.212 8.052 1.160 RESID 7 (R): N 122.102 122.102 124.488 -2.386 RESID 7 (R): HA 4.711 4.711 4.205 0.506 RESID 7 (R): CB 32.721 32.721 30.456 2.265 RESID 7 (R): H 8.700 8.700 8.769 -0.069 RESID 8 (N): HA 4.315 4.315 4.750 -0.435 RESID 8 (N): CA 54.388 54.388 53.336 1.052 RESID 8 (N): CB 37.565 37.565 38.359 -0.794 RESID 8 (N): H 7.794 7.794 8.579 -0.785 RESID 9 (G): N 101.289 101.289 106.222 -4.933 RESID 9 (G): CA 45.264 45.264 45.348 -0.084 RESID 9 (G): H 8.652 8.652 8.444 0.208 RESID 10 (L): N 120.783 120.783 118.505 2.278 RESID 10 (L): HA 5.055 5.055 4.713 0.342 RESID 10 (L): CA 51.535 51.535 50.999 0.536 RESID 10 (L): CB 44.060 44.060 45.107 -1.047 RESID 10 (L): H 7.791 7.791 7.671 0.120 RESID 11 (P): HA 5.057 5.057 4.469 0.588 RESID 11 (P): CB 28.337 28.337 30.777 -2.440 RESID 12 (V): N 115.299 115.299 118.109 -2.810 RESID 12 (V): HA 4.601 4.601 4.240 0.361 RESID 12 (V): CB 31.101 31.101 32.656 -1.555 RESID 12 (V): H 7.971 7.971 8.034 -0.063 RESID 13 (C): HA 4.331 4.331 4.478 -0.147 RESID 13 (C): CA 59.105 59.105 59.409 -0.304 RESID 13 (C): CB 48.573 48.573 26.835 21.738 RESID 13 (C): H 8.103 8.103 7.985 0.118 RESID 14 (G): CA 46.469 46.469 45.876 0.593 RESID 14 (G): H 8.433 8.433 8.657 -0.224 RESID 15 (E): N 115.613 115.613 116.625 -1.012 RESID 15 (E): HA 4.667 4.667 4.634 0.033 RESID 15 (E): CB 32.554 32.554 32.834 -0.280 RESID 15 (E): H 7.064 7.064 7.881 -0.817 RESID 16 (T): N 115.298 115.298 112.587 2.711 RESID 16 (T): HA 4.525 4.525 4.810 -0.285 RESID 16 (T): CB 70.742 70.742 69.679 1.063 RESID 16 (T): H 8.413 8.413 8.009 0.404 RESID 17 (C): N 115.927 115.927 124.235 -8.308 RESID 17 (C): HA 5.061 5.061 4.759 0.302 RESID 17 (C): CA 62.598 62.598 57.510 5.088 RESID 17 (C): CB 47.454 47.454 29.131 18.323 RESID 17 (C): H 8.239 8.239 8.556 -0.317 RESID 18 (T): N 117.192 117.192 115.889 1.303 RESID 18 (T): HA 3.912 3.912 4.784 -0.872 RESID 18 (T): CA 65.404 65.404 63.143 2.261 RESID 18 (T): H 8.277 8.277 8.874 -0.597 RESID 19 (L): HA 4.491 4.491 4.866 -0.375 RESID 19 (L): CB 40.963 40.963 42.024 -1.061 RESID 19 (L): H 8.474 8.474 7.675 0.799 RESID 20 (G): N 105.833 105.833 108.599 -2.766 RESID 20 (G): CA 45.959 45.959 45.777 0.182 RESID 20 (G): H 8.123 8.123 8.393 -0.270 RESID 21 (T): N 111.926 111.926 112.383 -0.457 RESID 21 (T): HA 4.653 4.653 4.421 0.232 RESID 21 (T): CB 68.777 68.777 69.890 -1.113 RESID 21 (T): H 7.658 7.658 7.609 0.049 RESID 22 (C): HA 4.641 4.641 4.346 0.295 RESID 22 (C): CB 44.757 44.757 27.939 16.819 RESID 22 (C): H 8.470 8.470 8.721 -0.251 RESID 23 (S): N 122.918 122.918 115.432 7.486 RESID 23 (S): HA 4.423 4.423 4.713 -0.290 RESID 23 (S): CA 59.914 59.914 58.669 1.245 RESID 23 (S): CB 64.597 64.597 63.665 0.932 RESID 23 (S): H 10.973 10.973 8.948 2.025 RESID 24 (T): N 124.108 124.108 115.610 8.498 RESID 24 (T): HA 3.979 3.979 4.446 -0.467 RESID 24 (T): CA 63.960 63.960 61.210 2.750 RESID 24 (T): CB 68.471 68.471 69.147 -0.676 RESID 24 (T): H 9.476 9.476 7.947 1.529 RESID 25 (Q): N 128.543 128.543 119.776 8.767 RESID 25 (Q): HA 3.925 3.925 4.082 -0.157 RESID 25 (Q): CA 57.951 57.951 56.775 1.176 RESID 25 (Q): CB 28.195 28.195 27.342 0.853 RESID 25 (Q): H 8.714 8.714 8.237 0.477 RESID 26 (G): CA 45.249 45.249 44.932 0.317 RESID 26 (G): H 8.810 8.810 8.464 0.346 RESID 27 (C): N 117.687 117.687 120.342 -2.655 RESID 27 (C): HA 5.073 5.073 4.491 0.582 RESID 27 (C): CB 49.941 49.941 28.422 21.519 RESID 27 (C): H 7.697 7.697 8.165 -0.468 RESID 28 (T): N 115.298 115.298 117.617 -2.319 RESID 28 (T): HA 4.488 4.488 4.605 -0.117 RESID 28 (T): CA 60.019 60.019 61.429 -1.410 RESID 28 (T): CB 71.515 71.515 69.692 1.823 RESID 28 (T): H 9.354 9.354 8.489 0.865 N HA C CA CB H RESID 3 (P): ----- 0.176 ----- 1.909 -0.290 ----- RESID 4 (I): 7.737 0.324 ----- -1.358 0.170 0.844 RESID 5 (C): 0.610 0.272 ----- ----- 13.554 -0.634 RESID 6 (K): 0.512 0.136 ----- ----- ----- 1.160 RESID 7 (R): -2.386 0.506 ----- ----- 2.265 -0.069 RESID 8 (N): ----- -0.435 ----- 1.052 -0.794 -0.785 RESID 9 (G): -4.933 ----- ----- -0.084 ----- 0.208 RESID 10 (L): 2.278 0.342 ----- 0.536 -1.047 0.120 RESID 11 (P): ----- 0.588 ----- ----- -2.440 ----- RESID 12 (V): -2.810 0.361 ----- ----- -1.555 -0.063 RESID 13 (C): ----- -0.147 ----- -0.304 21.738 0.118 RESID 14 (G): ----- ----- ----- 0.593 ----- -0.224 RESID 15 (E): -1.012 0.033 ----- ----- -0.280 -0.817 RESID 16 (T): 2.711 -0.285 ----- ----- 1.063 0.404 RESID 17 (C): -8.308 0.302 ----- 5.088 18.323 -0.317 RESID 18 (T): 1.303 -0.872 ----- 2.261 ----- -0.597 RESID 19 (L): ----- -0.375 ----- ----- -1.061 0.799 RESID 20 (G): -2.766 ----- ----- 0.182 ----- -0.270 RESID 21 (T): -0.457 0.232 ----- ----- -1.113 0.049 RESID 22 (C): ----- 0.295 ----- ----- 16.819 -0.251 RESID 23 (S): 7.486 -0.290 ----- 1.245 0.932 2.025 RESID 24 (T): 8.498 -0.467 ----- 2.750 -0.676 1.529 RESID 25 (Q): 8.767 -0.157 ----- 1.176 0.853 0.477 RESID 26 (G): ----- ----- ----- 0.317 ----- 0.346 RESID 27 (C): -2.655 0.582 ----- ----- 21.519 -0.468 RESID 28 (T): -2.319 -0.117 ----- -1.410 1.823 0.865 DATA CS_STAT_INFO N RMS: 4.666 ppm Count: 19 Average Difference: -0.521 +/- 4.764 ppm DATA CS_STAT_INFO HA RMS: 0.385 ppm Count: 31 Average Difference: -0.071 +/- 0.385 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: 1.810 ppm Count: 16 Average Difference: -0.947 +/- 1.592 ppm DATA CS_STAT_INFO CB RMS: 9.160 ppm Count: 21 Average Difference: -4.267 +/- 8.306 ppm DATA CS_STAT_INFO HN RMS: 0.736 ppm Count: 25 Average Difference: -0.207 +/- 0.721 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.316 -1.852 RESID 2 (W): HA 4.021 4.021 4.680 -0.659 RESID 2 (W): CA 59.121 59.121 58.195 0.926 RESID 2 (W): CB 29.689 29.689 29.845 -0.156 RESID 2 (W): H 8.268 8.268 7.564 0.704 RESID 3 (P): HA 3.451 3.451 3.270 0.181 RESID 3 (P): CA 65.215 65.215 63.279 1.936 RESID 3 (P): CB 31.750 31.750 32.070 -0.320 RESID 4 (I): N 126.955 126.955 118.952 8.003 RESID 4 (I): HA 4.186 4.186 3.722 0.464 RESID 4 (I): CA 60.005 60.005 60.831 -0.826 RESID 4 (I): CB 37.409 37.409 37.559 -0.150 RESID 4 (I): H 8.276 8.276 7.539 0.737 RESID 5 (C): N 124.228 124.228 123.198 1.030 RESID 5 (C): HA 4.825 4.825 4.612 0.213 RESID 5 (C): CB 43.781 43.781 29.416 14.365 RESID 5 (C): H 7.650 7.650 8.280 -0.630 RESID 6 (K): N 122.395 122.395 123.720 -1.325 RESID 6 (K): HA 4.938 4.938 5.008 -0.070 RESID 6 (K): H 9.212 9.212 8.823 0.389 RESID 7 (R): N 122.102 122.102 125.239 -3.137 RESID 7 (R): HA 4.711 4.711 4.227 0.484 RESID 7 (R): CB 32.721 32.721 30.783 1.938 RESID 7 (R): H 8.700 8.700 8.596 0.104 RESID 8 (N): HA 4.315 4.315 4.760 -0.445 RESID 8 (N): CA 54.388 54.388 53.278 1.110 RESID 8 (N): CB 37.565 37.565 38.349 -0.784 RESID 8 (N): H 7.794 7.794 8.536 -0.742 RESID 9 (G): N 101.289 101.289 106.495 -5.206 RESID 9 (G): CA 45.264 45.264 45.311 -0.047 RESID 9 (G): H 8.652 8.652 8.526 0.126 RESID 10 (L): N 120.783 120.783 118.377 2.406 RESID 10 (L): HA 5.055 5.055 4.710 0.345 RESID 10 (L): CA 51.535 51.535 51.025 0.510 RESID 10 (L): CB 44.060 44.060 45.058 -0.998 RESID 10 (L): H 7.791 7.791 7.666 0.125 RESID 11 (P): HA 5.057 5.057 4.431 0.626 RESID 11 (P): CB 28.337 28.337 30.598 -2.261 RESID 12 (V): N 115.299 115.299 116.591 -1.292 RESID 12 (V): HA 4.601 4.601 4.366 0.235 RESID 12 (V): CB 31.101 31.101 32.565 -1.464 RESID 12 (V): H 7.971 7.971 8.290 -0.319 RESID 13 (C): HA 4.331 4.331 4.750 -0.419 RESID 13 (C): CA 59.105 59.105 58.584 0.520 RESID 13 (C): CB 48.573 48.573 29.123 19.450 RESID 13 (C): H 8.103 8.103 8.000 0.103 RESID 14 (G): CA 46.469 46.469 45.923 0.546 RESID 14 (G): H 8.433 8.433 8.774 -0.341 RESID 15 (E): N 115.613 115.613 117.920 -2.307 RESID 15 (E): HA 4.667 4.667 4.534 0.133 RESID 15 (E): CB 32.554 32.554 29.720 2.834 RESID 15 (E): H 7.064 7.064 8.086 -1.022 RESID 16 (T): N 115.298 115.298 113.803 1.495 RESID 16 (T): HA 4.525 4.525 4.212 0.313 RESID 16 (T): CB 70.742 70.742 68.575 2.167 RESID 16 (T): H 8.413 8.413 7.995 0.418 RESID 17 (C): N 115.927 115.927 124.928 -9.001 RESID 17 (C): HA 5.061 5.061 4.606 0.455 RESID 17 (C): CA 62.598 62.598 57.202 5.396 RESID 17 (C): CB 47.454 47.454 28.863 18.591 RESID 17 (C): H 8.239 8.239 8.287 -0.048 RESID 18 (T): N 117.192 117.192 115.007 2.185 RESID 18 (T): HA 3.912 3.912 4.804 -0.892 RESID 18 (T): CA 65.404 65.404 62.759 2.645 RESID 18 (T): H 8.277 8.277 8.903 -0.626 RESID 19 (L): HA 4.491 4.491 4.892 -0.401 RESID 19 (L): CB 40.963 40.963 41.969 -1.006 RESID 19 (L): H 8.474 8.474 7.865 0.609 RESID 20 (G): N 105.833 105.833 107.832 -1.999 RESID 20 (G): CA 45.959 45.959 45.689 0.270 RESID 20 (G): H 8.123 8.123 8.414 -0.291 RESID 21 (T): N 111.926 111.926 111.597 0.329 RESID 21 (T): HA 4.653 4.653 4.411 0.242 RESID 21 (T): CB 68.777 68.777 70.308 -1.531 RESID 21 (T): H 7.658 7.658 7.522 0.136 RESID 22 (C): HA 4.641 4.641 4.580 0.061 RESID 22 (C): CB 44.757 44.757 27.522 17.235 RESID 22 (C): H 8.470 8.470 8.836 -0.366 RESID 23 (S): N 122.918 122.918 119.247 3.671 RESID 23 (S): HA 4.423 4.423 4.306 0.117 RESID 23 (S): CA 59.914 59.914 60.166 -0.252 RESID 23 (S): CB 64.597 64.597 63.460 1.137 RESID 23 (S): H 10.973 10.973 8.689 2.284 RESID 24 (T): N 124.108 124.108 115.013 9.095 RESID 24 (T): HA 3.979 3.979 4.396 -0.417 RESID 24 (T): CA 63.960 63.960 61.442 2.518 RESID 24 (T): CB 68.471 68.471 69.767 -1.296 RESID 24 (T): H 9.476 9.476 7.665 1.811 RESID 25 (Q): N 128.543 128.543 122.717 5.826 RESID 25 (Q): HA 3.925 3.925 4.452 -0.527 RESID 25 (Q): CA 57.951 57.951 56.069 1.882 RESID 25 (Q): CB 28.195 28.195 27.500 0.695 RESID 25 (Q): H 8.714 8.714 8.658 0.056 RESID 26 (G): CA 45.249 45.249 45.521 -0.272 RESID 26 (G): H 8.810 8.810 8.268 0.542 RESID 27 (C): N 117.687 117.687 120.159 -2.472 RESID 27 (C): HA 5.073 5.073 4.471 0.602 RESID 27 (C): CB 49.941 49.941 28.216 21.725 RESID 27 (C): H 7.697 7.697 8.110 -0.413 RESID 28 (T): N 115.298 115.298 114.727 0.571 RESID 28 (T): HA 4.488 4.488 4.658 -0.170 RESID 28 (T): CA 60.019 60.019 60.851 -0.832 RESID 28 (T): CB 71.515 71.515 70.782 0.733 RESID 28 (T): H 9.354 9.354 8.434 0.920 N HA C CA CB H RESID 3 (P): ----- 0.181 ----- 1.936 -0.320 ----- RESID 4 (I): 8.003 0.464 ----- -0.826 -0.150 0.737 RESID 5 (C): 1.030 0.213 ----- ----- 14.365 -0.630 RESID 6 (K): -1.325 -0.070 ----- ----- ----- 0.389 RESID 7 (R): -3.137 0.484 ----- ----- 1.938 0.104 RESID 8 (N): ----- -0.445 ----- 1.110 -0.784 -0.742 RESID 9 (G): -5.206 ----- ----- -0.047 ----- 0.126 RESID 10 (L): 2.406 0.345 ----- 0.510 -0.998 0.125 RESID 11 (P): ----- 0.626 ----- ----- -2.261 ----- RESID 12 (V): -1.292 0.235 ----- ----- -1.464 -0.319 RESID 13 (C): ----- -0.419 ----- 0.520 19.450 0.103 RESID 14 (G): ----- ----- ----- 0.546 ----- -0.341 RESID 15 (E): -2.307 0.133 ----- ----- 2.834 -1.022 RESID 16 (T): 1.495 0.313 ----- ----- 2.167 0.418 RESID 17 (C): -9.001 0.455 ----- 5.396 18.591 -0.048 RESID 18 (T): 2.185 -0.892 ----- 2.645 ----- -0.626 RESID 19 (L): ----- -0.401 ----- ----- -1.006 0.609 RESID 20 (G): -1.999 ----- ----- 0.270 ----- -0.291 RESID 21 (T): 0.329 0.242 ----- ----- -1.531 0.136 RESID 22 (C): ----- 0.061 ----- ----- 17.235 -0.366 RESID 23 (S): 3.671 0.117 ----- -0.252 1.137 2.284 RESID 24 (T): 9.095 -0.417 ----- 2.518 -1.296 1.811 RESID 25 (Q): 5.826 -0.527 ----- 1.882 0.695 0.056 RESID 26 (G): ----- ----- ----- -0.272 ----- 0.542 RESID 27 (C): -2.472 0.602 ----- ----- 21.725 -0.413 RESID 28 (T): 0.571 -0.170 ----- -0.832 0.733 0.920 DATA CS_STAT_INFO N RMS: 4.284 ppm Count: 19 Average Difference: -0.317 +/- 4.389 ppm DATA CS_STAT_INFO HA RMS: 0.407 ppm Count: 31 Average Difference: -0.071 +/- 0.407 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: 1.841 ppm Count: 16 Average Difference: -1.002 +/- 1.596 ppm DATA CS_STAT_INFO CB RMS: 9.082 ppm Count: 21 Average Difference: -4.329 +/- 8.181 ppm DATA CS_STAT_INFO HN RMS: 0.760 ppm Count: 25 Average Difference: -0.171 +/- 0.756 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 125.889 -1.425 RESID 2 (W): HA 4.021 4.021 4.658 -0.637 RESID 2 (W): CA 59.121 59.121 57.880 1.241 RESID 2 (W): CB 29.689 29.689 29.858 -0.169 RESID 2 (W): H 8.268 8.268 7.497 0.771 RESID 3 (P): HA 3.451 3.451 3.260 0.191 RESID 3 (P): CA 65.215 65.215 63.263 1.952 RESID 3 (P): CB 31.750 31.750 32.044 -0.294 RESID 4 (I): N 126.955 126.955 118.842 8.113 RESID 4 (I): HA 4.186 4.186 3.725 0.461 RESID 4 (I): CA 60.005 60.005 60.865 -0.861 RESID 4 (I): CB 37.409 37.409 37.565 -0.156 RESID 4 (I): H 8.276 8.276 7.582 0.694 RESID 5 (C): N 124.228 124.228 123.038 1.190 RESID 5 (C): HA 4.825 4.825 4.754 0.071 RESID 5 (C): CB 43.781 43.781 30.020 13.761 RESID 5 (C): H 7.650 7.650 8.279 -0.629 RESID 6 (K): N 122.395 122.395 122.853 -0.458 RESID 6 (K): HA 4.938 4.938 5.039 -0.101 RESID 6 (K): H 9.212 9.212 8.866 0.346 RESID 7 (R): N 122.102 122.102 125.308 -3.206 RESID 7 (R): HA 4.711 4.711 4.232 0.479 RESID 7 (R): CB 32.721 32.721 30.657 2.064 RESID 7 (R): H 8.700 8.700 8.858 -0.158 RESID 8 (N): HA 4.315 4.315 4.878 -0.563 RESID 8 (N): CA 54.388 54.388 52.911 1.477 RESID 8 (N): CB 37.565 37.565 38.795 -1.230 RESID 8 (N): H 7.794 7.794 8.426 -0.632 RESID 9 (G): N 101.289 101.289 106.640 -5.351 RESID 9 (G): CA 45.264 45.264 45.230 0.034 RESID 9 (G): H 8.652 8.652 8.525 0.127 RESID 10 (L): N 120.783 120.783 118.335 2.448 RESID 10 (L): HA 5.055 5.055 4.695 0.360 RESID 10 (L): CA 51.535 51.535 51.156 0.379 RESID 10 (L): CB 44.060 44.060 45.379 -1.319 RESID 10 (L): H 7.791 7.791 7.693 0.098 RESID 11 (P): HA 5.057 5.057 4.487 0.570 RESID 11 (P): CB 28.337 28.337 30.820 -2.483 RESID 12 (V): N 115.299 115.299 118.146 -2.847 RESID 12 (V): HA 4.601 4.601 4.253 0.348 RESID 12 (V): CB 31.101 31.101 32.612 -1.511 RESID 12 (V): H 7.971 7.971 8.027 -0.056 RESID 13 (C): HA 4.331 4.331 4.443 -0.112 RESID 13 (C): CA 59.105 59.105 59.909 -0.804 RESID 13 (C): CB 48.573 48.573 26.715 21.858 RESID 13 (C): H 8.103 8.103 7.940 0.163 RESID 14 (G): CA 46.469 46.469 45.700 0.769 RESID 14 (G): H 8.433 8.433 8.837 -0.404 RESID 15 (E): N 115.613 115.613 117.659 -2.046 RESID 15 (E): HA 4.667 4.667 4.535 0.132 RESID 15 (E): CB 32.554 32.554 29.494 3.060 RESID 15 (E): H 7.064 7.064 7.959 -0.895 RESID 16 (T): N 115.298 115.298 113.825 1.473 RESID 16 (T): HA 4.525 4.525 4.204 0.321 RESID 16 (T): CB 70.742 70.742 68.704 2.038 RESID 16 (T): H 8.413 8.413 8.091 0.322 RESID 17 (C): N 115.927 115.927 123.859 -7.932 RESID 17 (C): HA 5.061 5.061 4.659 0.402 RESID 17 (C): CA 62.598 62.598 57.354 5.244 RESID 17 (C): CB 47.454 47.454 28.979 18.476 RESID 17 (C): H 8.239 8.239 8.341 -0.102 RESID 18 (T): N 117.192 117.192 114.927 2.265 RESID 18 (T): HA 3.912 3.912 4.779 -0.867 RESID 18 (T): CA 65.404 65.404 62.907 2.497 RESID 18 (T): H 8.277 8.277 8.926 -0.649 RESID 19 (L): HA 4.491 4.491 4.859 -0.368 RESID 19 (L): CB 40.963 40.963 41.833 -0.870 RESID 19 (L): H 8.474 8.474 7.861 0.613 RESID 20 (G): N 105.833 105.833 108.015 -2.182 RESID 20 (G): CA 45.959 45.959 45.718 0.241 RESID 20 (G): H 8.123 8.123 8.438 -0.316 RESID 21 (T): N 111.926 111.926 111.659 0.267 RESID 21 (T): HA 4.653 4.653 4.407 0.246 RESID 21 (T): CB 68.777 68.777 70.121 -1.343 RESID 21 (T): H 7.658 7.658 7.558 0.100 RESID 22 (C): HA 4.641 4.641 4.580 0.061 RESID 22 (C): CB 44.757 44.757 27.777 16.980 RESID 22 (C): H 8.470 8.470 8.683 -0.213 RESID 23 (S): N 122.918 122.918 118.483 4.435 RESID 23 (S): HA 4.423 4.423 4.407 0.016 RESID 23 (S): CA 59.914 59.914 60.877 -0.962 RESID 23 (S): CB 64.597 64.597 63.719 0.878 RESID 23 (S): H 10.973 10.973 8.679 2.294 RESID 24 (T): N 124.108 124.108 115.719 8.389 RESID 24 (T): HA 3.979 3.979 4.296 -0.317 RESID 24 (T): CA 63.960 63.960 61.815 2.145 RESID 24 (T): CB 68.471 68.471 69.653 -1.182 RESID 24 (T): H 9.476 9.476 8.383 1.093 RESID 25 (Q): N 128.543 128.543 121.536 7.007 RESID 25 (Q): HA 3.925 3.925 4.451 -0.526 RESID 25 (Q): CA 57.951 57.951 55.560 2.391 RESID 25 (Q): CB 28.195 28.195 27.662 0.533 RESID 25 (Q): H 8.714 8.714 8.498 0.216 RESID 26 (G): CA 45.249 45.249 45.003 0.246 RESID 26 (G): H 8.810 8.810 8.394 0.416 RESID 27 (C): N 117.687 117.687 120.324 -2.637 RESID 27 (C): HA 5.073 5.073 4.400 0.673 RESID 27 (C): CB 49.941 49.941 27.317 22.624 RESID 27 (C): H 7.697 7.697 8.213 -0.516 RESID 28 (T): N 115.298 115.298 114.009 1.289 RESID 28 (T): HA 4.488 4.488 4.589 -0.101 RESID 28 (T): CA 60.019 60.019 61.315 -1.296 RESID 28 (T): CB 71.515 71.515 70.943 0.572 RESID 28 (T): H 9.354 9.354 8.409 0.945 N HA C CA CB H RESID 3 (P): ----- 0.191 ----- 1.952 -0.294 ----- RESID 4 (I): 8.113 0.461 ----- -0.861 -0.156 0.694 RESID 5 (C): 1.190 0.071 ----- ----- 13.761 -0.629 RESID 6 (K): -0.458 -0.101 ----- ----- ----- 0.346 RESID 7 (R): -3.206 0.479 ----- ----- 2.064 -0.158 RESID 8 (N): ----- -0.563 ----- 1.477 -1.230 -0.632 RESID 9 (G): -5.351 ----- ----- 0.034 ----- 0.127 RESID 10 (L): 2.448 0.360 ----- 0.379 -1.319 0.098 RESID 11 (P): ----- 0.570 ----- ----- -2.483 ----- RESID 12 (V): -2.847 0.348 ----- ----- -1.511 -0.056 RESID 13 (C): ----- -0.112 ----- -0.804 21.858 0.163 RESID 14 (G): ----- ----- ----- 0.769 ----- -0.404 RESID 15 (E): -2.046 0.132 ----- ----- 3.060 -0.895 RESID 16 (T): 1.473 0.321 ----- ----- 2.038 0.322 RESID 17 (C): -7.932 0.402 ----- 5.244 18.476 -0.102 RESID 18 (T): 2.265 -0.867 ----- 2.497 ----- -0.649 RESID 19 (L): ----- -0.368 ----- ----- -0.870 0.613 RESID 20 (G): -2.182 ----- ----- 0.241 ----- -0.316 RESID 21 (T): 0.267 0.246 ----- ----- -1.343 0.100 RESID 22 (C): ----- 0.061 ----- ----- 16.980 -0.213 RESID 23 (S): 4.435 0.016 ----- -0.962 0.878 2.294 RESID 24 (T): 8.389 -0.317 ----- 2.145 -1.182 1.093 RESID 25 (Q): 7.007 -0.526 ----- 2.391 0.533 0.216 RESID 26 (G): ----- ----- ----- 0.246 ----- 0.416 RESID 27 (C): -2.637 0.673 ----- ----- 22.624 -0.516 RESID 28 (T): 1.289 -0.101 ----- -1.296 0.572 0.945 DATA CS_STAT_INFO N RMS: 4.289 ppm Count: 19 Average Difference: -0.463 +/- 4.381 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 31 Average Difference: -0.085 +/- 0.395 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: 1.878 ppm Count: 16 Average Difference: -0.918 +/- 1.692 ppm DATA CS_STAT_INFO CB RMS: 9.370 ppm Count: 21 Average Difference: -4.395 +/- 8.480 ppm DATA CS_STAT_INFO HN RMS: 0.691 ppm Count: 25 Average Difference: -0.145 +/- 0.690 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 123.344 1.120 RESID 2 (W): HA 4.021 4.021 4.464 -0.443 RESID 2 (W): CA 59.121 59.121 58.355 0.766 RESID 2 (W): CB 29.689 29.689 28.741 0.948 RESID 2 (W): H 8.268 8.268 8.182 0.086 RESID 3 (P): HA 3.451 3.451 3.344 0.107 RESID 3 (P): CA 65.215 65.215 63.222 1.993 RESID 3 (P): CB 31.750 31.750 31.978 -0.228 RESID 4 (I): N 126.955 126.955 117.773 9.182 RESID 4 (I): HA 4.186 4.186 3.946 0.240 RESID 4 (I): CA 60.005 60.005 60.287 -0.282 RESID 4 (I): CB 37.409 37.409 37.791 -0.382 RESID 4 (I): H 8.276 8.276 7.233 1.043 RESID 5 (C): N 124.228 124.228 125.124 -0.896 RESID 5 (C): HA 4.825 4.825 4.944 -0.119 RESID 5 (C): CB 43.781 43.781 29.084 14.697 RESID 5 (C): H 7.650 7.650 8.225 -0.575 RESID 6 (K): N 122.395 122.395 122.670 -0.275 RESID 6 (K): HA 4.938 4.938 5.038 -0.100 RESID 6 (K): H 9.212 9.212 8.645 0.567 RESID 7 (R): N 122.102 122.102 126.309 -4.207 RESID 7 (R): HA 4.711 4.711 4.124 0.587 RESID 7 (R): CB 32.721 32.721 30.714 2.007 RESID 7 (R): H 8.700 8.700 8.291 0.409 RESID 8 (N): HA 4.315 4.315 4.795 -0.480 RESID 8 (N): CA 54.388 54.388 52.973 1.415 RESID 8 (N): CB 37.565 37.565 38.871 -1.306 RESID 8 (N): H 7.794 7.794 8.469 -0.675 RESID 9 (G): N 101.289 101.289 106.541 -5.252 RESID 9 (G): CA 45.264 45.264 45.192 0.072 RESID 9 (G): H 8.652 8.652 8.475 0.177 RESID 10 (L): N 120.783 120.783 118.896 1.887 RESID 10 (L): HA 5.055 5.055 4.738 0.317 RESID 10 (L): CA 51.535 51.535 51.201 0.334 RESID 10 (L): CB 44.060 44.060 45.296 -1.236 RESID 10 (L): H 7.791 7.791 7.724 0.067 RESID 11 (P): HA 5.057 5.057 4.466 0.591 RESID 11 (P): CB 28.337 28.337 30.696 -2.359 RESID 12 (V): N 115.299 115.299 115.874 -0.575 RESID 12 (V): HA 4.601 4.601 4.457 0.144 RESID 12 (V): CB 31.101 31.101 32.578 -1.478 RESID 12 (V): H 7.971 7.971 8.012 -0.041 RESID 13 (C): HA 4.331 4.331 4.736 -0.405 RESID 13 (C): CA 59.105 59.105 58.573 0.532 RESID 13 (C): CB 48.573 48.573 28.962 19.611 RESID 13 (C): H 8.103 8.103 8.200 -0.097 RESID 14 (G): CA 46.469 46.469 45.471 0.998 RESID 14 (G): H 8.433 8.433 8.674 -0.241 RESID 15 (E): N 115.613 115.613 117.543 -1.930 RESID 15 (E): HA 4.667 4.667 4.730 -0.063 RESID 15 (E): CB 32.554 32.554 31.959 0.595 RESID 15 (E): H 7.064 7.064 7.895 -0.831 RESID 16 (T): N 115.298 115.298 113.515 1.783 RESID 16 (T): HA 4.525 4.525 5.078 -0.553 RESID 16 (T): CB 70.742 70.742 69.677 1.065 RESID 16 (T): H 8.413 8.413 8.320 0.093 RESID 17 (C): N 115.927 115.927 123.534 -7.607 RESID 17 (C): HA 5.061 5.061 4.812 0.249 RESID 17 (C): CA 62.598 62.598 56.983 5.615 RESID 17 (C): CB 47.454 47.454 29.853 17.601 RESID 17 (C): H 8.239 8.239 8.484 -0.245 RESID 18 (T): N 117.192 117.192 115.838 1.354 RESID 18 (T): HA 3.912 3.912 4.760 -0.848 RESID 18 (T): CA 65.404 65.404 63.327 2.077 RESID 18 (T): H 8.277 8.277 8.825 -0.548 RESID 19 (L): HA 4.491 4.491 4.897 -0.406 RESID 19 (L): CB 40.963 40.963 42.196 -1.233 RESID 19 (L): H 8.474 8.474 7.718 0.756 RESID 20 (G): N 105.833 105.833 107.931 -2.098 RESID 20 (G): CA 45.959 45.959 45.622 0.337 RESID 20 (G): H 8.123 8.123 8.441 -0.318 RESID 21 (T): N 111.926 111.926 112.614 -0.688 RESID 21 (T): HA 4.653 4.653 4.392 0.261 RESID 21 (T): CB 68.777 68.777 70.434 -1.657 RESID 21 (T): H 7.658 7.658 7.532 0.126 RESID 22 (C): HA 4.641 4.641 4.465 0.176 RESID 22 (C): CB 44.757 44.757 28.171 16.586 RESID 22 (C): H 8.470 8.470 8.695 -0.225 RESID 23 (S): N 122.918 122.918 114.671 8.247 RESID 23 (S): HA 4.423 4.423 4.666 -0.243 RESID 23 (S): CA 59.914 59.914 58.919 0.995 RESID 23 (S): CB 64.597 64.597 63.502 1.095 RESID 23 (S): H 10.973 10.973 8.763 2.210 RESID 24 (T): N 124.108 124.108 116.051 8.057 RESID 24 (T): HA 3.979 3.979 4.370 -0.391 RESID 24 (T): CA 63.960 63.960 62.173 1.787 RESID 24 (T): CB 68.471 68.471 68.845 -0.374 RESID 24 (T): H 9.476 9.476 8.026 1.450 RESID 25 (Q): N 128.543 128.543 118.858 9.685 RESID 25 (Q): HA 3.925 3.925 4.125 -0.200 RESID 25 (Q): CA 57.951 57.951 57.005 0.945 RESID 25 (Q): CB 28.195 28.195 27.779 0.416 RESID 25 (Q): H 8.714 8.714 8.345 0.369 RESID 26 (G): CA 45.249 45.249 44.919 0.330 RESID 26 (G): H 8.810 8.810 8.410 0.400 RESID 27 (C): N 117.687 117.687 117.944 -0.257 RESID 27 (C): HA 5.073 5.073 4.799 0.274 RESID 27 (C): CB 49.941 49.941 30.035 19.906 RESID 27 (C): H 7.697 7.697 7.914 -0.217 RESID 28 (T): N 115.298 115.298 115.492 -0.194 RESID 28 (T): HA 4.488 4.488 4.683 -0.195 RESID 28 (T): CA 60.019 60.019 61.112 -1.093 RESID 28 (T): CB 71.515 71.515 70.955 0.560 RESID 28 (T): H 9.354 9.354 8.630 0.724 N HA C CA CB H RESID 3 (P): ----- 0.107 ----- 1.993 -0.228 ----- RESID 4 (I): 9.182 0.240 ----- -0.282 -0.382 1.043 RESID 5 (C): -0.896 -0.119 ----- ----- 14.697 -0.575 RESID 6 (K): -0.275 -0.100 ----- ----- ----- 0.567 RESID 7 (R): -4.207 0.587 ----- ----- 2.007 0.409 RESID 8 (N): ----- -0.480 ----- 1.415 -1.306 -0.675 RESID 9 (G): -5.252 ----- ----- 0.072 ----- 0.177 RESID 10 (L): 1.887 0.317 ----- 0.334 -1.236 0.067 RESID 11 (P): ----- 0.591 ----- ----- -2.359 ----- RESID 12 (V): -0.575 0.144 ----- ----- -1.478 -0.041 RESID 13 (C): ----- -0.405 ----- 0.532 19.611 -0.097 RESID 14 (G): ----- ----- ----- 0.998 ----- -0.241 RESID 15 (E): -1.930 -0.063 ----- ----- 0.595 -0.831 RESID 16 (T): 1.783 -0.553 ----- ----- 1.065 0.093 RESID 17 (C): -7.607 0.249 ----- 5.615 17.601 -0.245 RESID 18 (T): 1.354 -0.848 ----- 2.077 ----- -0.548 RESID 19 (L): ----- -0.406 ----- ----- -1.233 0.756 RESID 20 (G): -2.098 ----- ----- 0.337 ----- -0.318 RESID 21 (T): -0.688 0.261 ----- ----- -1.657 0.126 RESID 22 (C): ----- 0.176 ----- ----- 16.586 -0.225 RESID 23 (S): 8.247 -0.243 ----- 0.995 1.095 2.210 RESID 24 (T): 8.057 -0.391 ----- 1.787 -0.374 1.450 RESID 25 (Q): 9.685 -0.200 ----- 0.945 0.416 0.369 RESID 26 (G): ----- ----- ----- 0.330 ----- 0.400 RESID 27 (C): -0.257 0.274 ----- ----- 19.906 -0.217 RESID 28 (T): -0.194 -0.195 ----- -1.093 0.560 0.724 DATA CS_STAT_INFO N RMS: 4.779 ppm Count: 19 Average Difference: -0.912 +/- 4.820 ppm DATA CS_STAT_INFO HA RMS: 0.363 ppm Count: 31 Average Difference: 0.010 +/- 0.369 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: 1.775 ppm Count: 16 Average Difference: -1.051 +/- 1.476 ppm DATA CS_STAT_INFO CB RMS: 8.744 ppm Count: 21 Average Difference: -4.040 +/- 7.946 ppm DATA CS_STAT_INFO HN RMS: 0.697 ppm Count: 25 Average Difference: -0.179 +/- 0.687 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 125.828 -1.364 RESID 2 (W): HA 4.021 4.021 4.667 -0.646 RESID 2 (W): CA 59.121 59.121 57.861 1.260 RESID 2 (W): CB 29.689 29.689 29.848 -0.159 RESID 2 (W): H 8.268 8.268 7.457 0.811 RESID 3 (P): HA 3.451 3.451 3.266 0.185 RESID 3 (P): CA 65.215 65.215 63.266 1.950 RESID 3 (P): CB 31.750 31.750 32.013 -0.263 RESID 4 (I): N 126.955 126.955 118.940 8.015 RESID 4 (I): HA 4.186 4.186 3.739 0.447 RESID 4 (I): CA 60.005 60.005 61.492 -1.487 RESID 4 (I): CB 37.409 37.409 37.275 0.134 RESID 4 (I): H 8.276 8.276 7.445 0.831 RESID 5 (C): N 124.228 124.228 122.773 1.455 RESID 5 (C): HA 4.825 4.825 4.667 0.158 RESID 5 (C): CB 43.781 43.781 30.321 13.460 RESID 5 (C): H 7.650 7.650 8.142 -0.492 RESID 6 (K): N 122.395 122.395 121.325 1.070 RESID 6 (K): HA 4.938 4.938 4.918 0.020 RESID 6 (K): H 9.212 9.212 8.822 0.390 RESID 7 (R): N 122.102 122.102 124.928 -2.826 RESID 7 (R): HA 4.711 4.711 4.182 0.529 RESID 7 (R): CB 32.721 32.721 30.658 2.063 RESID 7 (R): H 8.700 8.700 8.739 -0.039 RESID 8 (N): HA 4.315 4.315 4.857 -0.542 RESID 8 (N): CA 54.388 54.388 53.016 1.372 RESID 8 (N): CB 37.565 37.565 38.522 -0.957 RESID 8 (N): H 7.794 7.794 8.359 -0.565 RESID 9 (G): N 101.289 101.289 107.258 -5.969 RESID 9 (G): CA 45.264 45.264 45.603 -0.339 RESID 9 (G): H 8.652 8.652 8.603 0.049 RESID 10 (L): N 120.783 120.783 118.257 2.526 RESID 10 (L): HA 5.055 5.055 4.709 0.346 RESID 10 (L): CA 51.535 51.535 51.117 0.418 RESID 10 (L): CB 44.060 44.060 45.398 -1.338 RESID 10 (L): H 7.791 7.791 7.664 0.127 RESID 11 (P): HA 5.057 5.057 4.462 0.595 RESID 11 (P): CB 28.337 28.337 30.527 -2.190 RESID 12 (V): N 115.299 115.299 116.315 -1.016 RESID 12 (V): HA 4.601 4.601 4.218 0.383 RESID 12 (V): CB 31.101 31.101 32.815 -1.714 RESID 12 (V): H 7.971 7.971 8.042 -0.071 RESID 13 (C): HA 4.331 4.331 4.493 -0.162 RESID 13 (C): CA 59.105 59.105 59.725 -0.620 RESID 13 (C): CB 48.573 48.573 27.192 21.381 RESID 13 (C): H 8.103 8.103 8.102 0.001 RESID 14 (G): CA 46.469 46.469 45.351 1.118 RESID 14 (G): H 8.433 8.433 8.648 -0.215 RESID 15 (E): N 115.613 115.613 117.397 -1.784 RESID 15 (E): HA 4.667 4.667 4.613 0.054 RESID 15 (E): CB 32.554 32.554 31.871 0.683 RESID 15 (E): H 7.064 7.064 8.066 -1.002 RESID 16 (T): N 115.298 115.298 111.690 3.608 RESID 16 (T): HA 4.525 4.525 4.916 -0.391 RESID 16 (T): CB 70.742 70.742 69.817 0.925 RESID 16 (T): H 8.413 8.413 8.229 0.184 RESID 17 (C): N 115.927 115.927 123.821 -7.894 RESID 17 (C): HA 5.061 5.061 4.796 0.265 RESID 17 (C): CA 62.598 62.598 57.508 5.090 RESID 17 (C): CB 47.454 47.454 28.868 18.586 RESID 17 (C): H 8.239 8.239 8.474 -0.235 RESID 18 (T): N 117.192 117.192 114.783 2.409 RESID 18 (T): HA 3.912 3.912 4.790 -0.878 RESID 18 (T): CA 65.404 65.404 63.728 1.676 RESID 18 (T): H 8.277 8.277 8.780 -0.503 RESID 19 (L): HA 4.491 4.491 4.777 -0.286 RESID 19 (L): CB 40.963 40.963 41.755 -0.792 RESID 19 (L): H 8.474 8.474 7.710 0.764 RESID 20 (G): N 105.833 105.833 108.444 -2.611 RESID 20 (G): CA 45.959 45.959 45.505 0.454 RESID 20 (G): H 8.123 8.123 8.571 -0.448 RESID 21 (T): N 111.926 111.926 112.675 -0.749 RESID 21 (T): HA 4.653 4.653 4.389 0.264 RESID 21 (T): CB 68.777 68.777 70.606 -1.829 RESID 21 (T): H 7.658 7.658 7.607 0.051 RESID 22 (C): HA 4.641 4.641 4.629 0.012 RESID 22 (C): CB 44.757 44.757 27.675 17.082 RESID 22 (C): H 8.470 8.470 8.561 -0.091 RESID 23 (S): N 122.918 122.918 119.098 3.820 RESID 23 (S): HA 4.423 4.423 4.255 0.168 RESID 23 (S): CA 59.914 59.914 60.419 -0.505 RESID 23 (S): CB 64.597 64.597 63.549 1.048 RESID 23 (S): H 10.973 10.973 8.629 2.344 RESID 24 (T): N 124.108 124.108 116.363 7.745 RESID 24 (T): HA 3.979 3.979 4.430 -0.451 RESID 24 (T): CA 63.960 63.960 61.361 2.599 RESID 24 (T): CB 68.471 68.471 69.892 -1.421 RESID 24 (T): H 9.476 9.476 7.670 1.806 RESID 25 (Q): N 128.543 128.543 120.603 7.940 RESID 25 (Q): HA 3.925 3.925 4.535 -0.610 RESID 25 (Q): CA 57.951 57.951 55.437 2.514 RESID 25 (Q): CB 28.195 28.195 29.018 -0.823 RESID 25 (Q): H 8.714 8.714 8.511 0.203 RESID 26 (G): CA 45.249 45.249 44.816 0.433 RESID 26 (G): H 8.810 8.810 8.587 0.223 RESID 27 (C): N 117.687 117.687 120.136 -2.449 RESID 27 (C): HA 5.073 5.073 4.528 0.545 RESID 27 (C): CB 49.941 49.941 28.104 21.837 RESID 27 (C): H 7.697 7.697 8.038 -0.341 RESID 28 (T): N 115.298 115.298 115.304 -0.006 RESID 28 (T): HA 4.488 4.488 4.631 -0.143 RESID 28 (T): CA 60.019 60.019 60.832 -0.813 RESID 28 (T): CB 71.515 71.515 70.561 0.954 RESID 28 (T): H 9.354 9.354 8.673 0.681 N HA C CA CB H RESID 3 (P): ----- 0.185 ----- 1.950 -0.263 ----- RESID 4 (I): 8.015 0.447 ----- -1.487 0.134 0.831 RESID 5 (C): 1.455 0.158 ----- ----- 13.460 -0.492 RESID 6 (K): 1.070 0.020 ----- ----- ----- 0.390 RESID 7 (R): -2.826 0.529 ----- ----- 2.063 -0.039 RESID 8 (N): ----- -0.542 ----- 1.372 -0.957 -0.565 RESID 9 (G): -5.969 ----- ----- -0.339 ----- 0.049 RESID 10 (L): 2.526 0.346 ----- 0.418 -1.338 0.127 RESID 11 (P): ----- 0.595 ----- ----- -2.190 ----- RESID 12 (V): -1.016 0.383 ----- ----- -1.714 -0.071 RESID 13 (C): ----- -0.162 ----- -0.620 21.381 0.001 RESID 14 (G): ----- ----- ----- 1.118 ----- -0.215 RESID 15 (E): -1.784 0.054 ----- ----- 0.683 -1.002 RESID 16 (T): 3.608 -0.391 ----- ----- 0.925 0.184 RESID 17 (C): -7.894 0.265 ----- 5.090 18.586 -0.235 RESID 18 (T): 2.409 -0.878 ----- 1.676 ----- -0.503 RESID 19 (L): ----- -0.286 ----- ----- -0.792 0.764 RESID 20 (G): -2.611 ----- ----- 0.454 ----- -0.448 RESID 21 (T): -0.749 0.264 ----- ----- -1.829 0.051 RESID 22 (C): ----- 0.012 ----- ----- 17.082 -0.091 RESID 23 (S): 3.820 0.168 ----- -0.505 1.048 2.344 RESID 24 (T): 7.745 -0.451 ----- 2.599 -1.421 1.806 RESID 25 (Q): 7.940 -0.610 ----- 2.514 -0.823 0.203 RESID 26 (G): ----- ----- ----- 0.433 ----- 0.223 RESID 27 (C): -2.449 0.545 ----- ----- 21.837 -0.341 RESID 28 (T): -0.006 -0.143 ----- -0.813 0.954 0.681 DATA CS_STAT_INFO N RMS: 4.327 ppm Count: 19 Average Difference: -0.627 +/- 4.398 ppm DATA CS_STAT_INFO HA RMS: 0.404 ppm Count: 31 Average Difference: -0.061 +/- 0.406 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: 1.846 ppm Count: 16 Average Difference: -0.945 +/- 1.637 ppm DATA CS_STAT_INFO CB RMS: 9.199 ppm Count: 21 Average Difference: -4.127 +/- 8.425 ppm DATA CS_STAT_INFO HN RMS: 0.740 ppm Count: 25 Average Difference: -0.179 +/- 0.733 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 126.984 -2.520 RESID 2 (W): HA 4.021 4.021 4.734 -0.713 RESID 2 (W): CA 59.121 59.121 58.521 0.600 RESID 2 (W): CB 29.689 29.689 29.773 -0.084 RESID 2 (W): H 8.268 8.268 7.538 0.730 RESID 3 (P): HA 3.451 3.451 3.346 0.105 RESID 3 (P): CA 65.215 65.215 63.315 1.900 RESID 3 (P): CB 31.750 31.750 32.142 -0.391 RESID 4 (I): N 126.955 126.955 119.269 7.686 RESID 4 (I): HA 4.186 4.186 3.721 0.465 RESID 4 (I): CA 60.005 60.005 61.258 -1.254 RESID 4 (I): CB 37.409 37.409 37.162 0.247 RESID 4 (I): H 8.276 8.276 7.440 0.836 RESID 5 (C): N 124.228 124.228 123.462 0.766 RESID 5 (C): HA 4.825 4.825 4.966 -0.141 RESID 5 (C): CB 43.781 43.781 29.613 14.168 RESID 5 (C): H 7.650 7.650 8.150 -0.500 RESID 6 (K): N 122.395 122.395 121.770 0.625 RESID 6 (K): HA 4.938 4.938 4.710 0.228 RESID 6 (K): H 9.212 9.212 8.648 0.564 RESID 7 (R): N 122.102 122.102 125.261 -3.159 RESID 7 (R): HA 4.711 4.711 4.447 0.264 RESID 7 (R): CB 32.721 32.721 30.929 1.792 RESID 7 (R): H 8.700 8.700 8.608 0.092 RESID 8 (N): HA 4.315 4.315 4.765 -0.450 RESID 8 (N): CA 54.388 54.388 53.078 1.310 RESID 8 (N): CB 37.565 37.565 38.565 -1.000 RESID 8 (N): H 7.794 7.794 8.492 -0.698 RESID 9 (G): N 101.289 101.289 106.498 -5.209 RESID 9 (G): CA 45.264 45.264 45.539 -0.275 RESID 9 (G): H 8.652 8.652 8.542 0.110 RESID 10 (L): N 120.783 120.783 118.560 2.223 RESID 10 (L): HA 5.055 5.055 4.732 0.323 RESID 10 (L): CA 51.535 51.535 50.963 0.572 RESID 10 (L): CB 44.060 44.060 45.256 -1.196 RESID 10 (L): H 7.791 7.791 7.667 0.124 RESID 11 (P): HA 5.057 5.057 4.445 0.612 RESID 11 (P): CB 28.337 28.337 30.864 -2.527 RESID 12 (V): N 115.299 115.299 118.028 -2.729 RESID 12 (V): HA 4.601 4.601 4.319 0.282 RESID 12 (V): CB 31.101 31.101 32.378 -1.277 RESID 12 (V): H 7.971 7.971 8.168 -0.197 RESID 13 (C): HA 4.331 4.331 4.688 -0.357 RESID 13 (C): CA 59.105 59.105 58.673 0.432 RESID 13 (C): CB 48.573 48.573 28.811 19.762 RESID 13 (C): H 8.103 8.103 7.899 0.204 RESID 14 (G): CA 46.469 46.469 45.619 0.850 RESID 14 (G): H 8.433 8.433 8.636 -0.204 RESID 15 (E): N 115.613 115.613 117.801 -2.188 RESID 15 (E): HA 4.667 4.667 4.731 -0.064 RESID 15 (E): CB 32.554 32.554 31.937 0.617 RESID 15 (E): H 7.064 7.064 7.925 -0.861 RESID 16 (T): N 115.298 115.298 112.865 2.433 RESID 16 (T): HA 4.525 4.525 4.812 -0.287 RESID 16 (T): CB 70.742 70.742 69.603 1.139 RESID 16 (T): H 8.413 8.413 8.289 0.124 RESID 17 (C): N 115.927 115.927 123.754 -7.827 RESID 17 (C): HA 5.061 5.061 4.769 0.292 RESID 17 (C): CA 62.598 62.598 57.208 5.390 RESID 17 (C): CB 47.454 47.454 29.235 18.219 RESID 17 (C): H 8.239 8.239 8.571 -0.332 RESID 18 (T): N 117.192 117.192 116.704 0.488 RESID 18 (T): HA 3.912 3.912 4.755 -0.843 RESID 18 (T): CA 65.404 65.404 63.204 2.200 RESID 18 (T): H 8.277 8.277 8.861 -0.584 RESID 19 (L): HA 4.491 4.491 4.796 -0.305 RESID 19 (L): CB 40.963 40.963 42.089 -1.126 RESID 19 (L): H 8.474 8.474 7.694 0.780 RESID 20 (G): N 105.833 105.833 108.526 -2.693 RESID 20 (G): CA 45.959 45.959 45.439 0.520 RESID 20 (G): H 8.123 8.123 8.540 -0.417 RESID 21 (T): N 111.926 111.926 112.751 -0.825 RESID 21 (T): HA 4.653 4.653 4.404 0.249 RESID 21 (T): CB 68.777 68.777 70.529 -1.752 RESID 21 (T): H 7.658 7.658 7.537 0.121 RESID 22 (C): HA 4.641 4.641 4.431 0.210 RESID 22 (C): CB 44.757 44.757 28.512 16.245 RESID 22 (C): H 8.470 8.470 9.026 -0.556 RESID 23 (S): N 122.918 122.918 115.703 7.215 RESID 23 (S): HA 4.423 4.423 4.505 -0.082 RESID 23 (S): CA 59.914 59.914 59.272 0.642 RESID 23 (S): CB 64.597 64.597 63.428 1.169 RESID 23 (S): H 10.973 10.973 8.931 2.042 RESID 24 (T): N 124.108 124.108 117.012 7.096 RESID 24 (T): HA 3.979 3.979 4.224 -0.245 RESID 24 (T): CA 63.960 63.960 63.147 0.813 RESID 24 (T): CB 68.471 68.471 69.537 -1.066 RESID 24 (T): H 9.476 9.476 7.659 1.817 RESID 25 (Q): N 128.543 128.543 120.429 8.114 RESID 25 (Q): HA 3.925 3.925 4.444 -0.519 RESID 25 (Q): CA 57.951 57.951 56.063 1.888 RESID 25 (Q): CB 28.195 28.195 28.531 -0.336 RESID 25 (Q): H 8.714 8.714 8.559 0.155 RESID 26 (G): CA 45.249 45.249 45.351 -0.102 RESID 26 (G): H 8.810 8.810 8.122 0.688 RESID 27 (C): N 117.687 117.687 118.012 -0.325 RESID 27 (C): HA 5.073 5.073 4.775 0.298 RESID 27 (C): CB 49.941 49.941 30.338 19.603 RESID 27 (C): H 7.697 7.697 7.982 -0.285 RESID 28 (T): N 115.298 115.298 115.036 0.262 RESID 28 (T): HA 4.488 4.488 4.677 -0.189 RESID 28 (T): CA 60.019 60.019 61.061 -1.042 RESID 28 (T): CB 71.515 71.515 71.335 0.179 RESID 28 (T): H 9.354 9.354 8.266 1.088 N HA C CA CB H RESID 3 (P): ----- 0.105 ----- 1.900 -0.391 ----- RESID 4 (I): 7.686 0.465 ----- -1.254 0.247 0.836 RESID 5 (C): 0.766 -0.141 ----- ----- 14.168 -0.500 RESID 6 (K): 0.625 0.228 ----- ----- ----- 0.564 RESID 7 (R): -3.159 0.264 ----- ----- 1.792 0.092 RESID 8 (N): ----- -0.450 ----- 1.310 -1.000 -0.698 RESID 9 (G): -5.209 ----- ----- -0.275 ----- 0.110 RESID 10 (L): 2.223 0.323 ----- 0.572 -1.196 0.124 RESID 11 (P): ----- 0.612 ----- ----- -2.527 ----- RESID 12 (V): -2.729 0.282 ----- ----- -1.277 -0.197 RESID 13 (C): ----- -0.357 ----- 0.432 19.762 0.204 RESID 14 (G): ----- ----- ----- 0.850 ----- -0.204 RESID 15 (E): -2.188 -0.064 ----- ----- 0.617 -0.861 RESID 16 (T): 2.433 -0.287 ----- ----- 1.139 0.124 RESID 17 (C): -7.827 0.292 ----- 5.390 18.219 -0.332 RESID 18 (T): 0.488 -0.843 ----- 2.200 ----- -0.584 RESID 19 (L): ----- -0.305 ----- ----- -1.126 0.780 RESID 20 (G): -2.693 ----- ----- 0.520 ----- -0.417 RESID 21 (T): -0.825 0.249 ----- ----- -1.752 0.121 RESID 22 (C): ----- 0.210 ----- ----- 16.245 -0.556 RESID 23 (S): 7.215 -0.082 ----- 0.642 1.169 2.042 RESID 24 (T): 7.096 -0.245 ----- 0.813 -1.066 1.817 RESID 25 (Q): 8.114 -0.519 ----- 1.888 -0.336 0.155 RESID 26 (G): ----- ----- ----- -0.102 ----- 0.688 RESID 27 (C): -0.325 0.298 ----- ----- 19.603 -0.285 RESID 28 (T): 0.262 -0.189 ----- -1.042 0.179 1.088 DATA CS_STAT_INFO N RMS: 4.380 ppm Count: 19 Average Difference: -0.496 +/- 4.471 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 31 Average Difference: -0.018 +/- 0.381 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: 1.740 ppm Count: 16 Average Difference: -0.903 +/- 1.537 ppm DATA CS_STAT_INFO CB RMS: 8.712 ppm Count: 21 Average Difference: -3.923 +/- 7.971 ppm DATA CS_STAT_INFO HN RMS: 0.748 ppm Count: 25 Average Difference: -0.194 +/- 0.738 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (W): N 124.464 124.464 127.536 -3.072 RESID 2 (W): HA 4.021 4.021 4.665 -0.644 RESID 2 (W): CA 59.121 59.121 57.932 1.188 RESID 2 (W): CB 29.689 29.689 29.909 -0.220 RESID 2 (W): H 8.268 8.268 7.630 0.638 RESID 3 (P): HA 3.451 3.451 3.260 0.191 RESID 3 (P): CA 65.215 65.215 63.273 1.942 RESID 3 (P): CB 31.750 31.750 32.042 -0.292 RESID 4 (I): N 126.955 126.955 118.857 8.098 RESID 4 (I): HA 4.186 4.186 3.726 0.460 RESID 4 (I): CA 60.005 60.005 60.837 -0.832 RESID 4 (I): CB 37.409 37.409 37.562 -0.153 RESID 4 (I): H 8.276 8.276 7.588 0.688 RESID 5 (C): N 124.228 124.228 123.040 1.188 RESID 5 (C): HA 4.825 4.825 4.597 0.228 RESID 5 (C): CB 43.781 43.781 30.121 13.660 RESID 5 (C): H 7.650 7.650 8.277 -0.627 RESID 6 (K): N 122.395 122.395 121.991 0.404 RESID 6 (K): HA 4.938 4.938 4.991 -0.053 RESID 6 (K): H 9.212 9.212 8.768 0.444 RESID 7 (R): N 122.102 122.102 124.614 -2.512 RESID 7 (R): HA 4.711 4.711 4.107 0.604 RESID 7 (R): CB 32.721 32.721 30.340 2.381 RESID 7 (R): H 8.700 8.700 8.691 0.009 RESID 8 (N): HA 4.315 4.315 4.790 -0.475 RESID 8 (N): CA 54.388 54.388 52.986 1.402 RESID 8 (N): CB 37.565 37.565 38.409 -0.844 RESID 8 (N): H 7.794 7.794 8.257 -0.463 RESID 9 (G): N 101.289 101.289 106.325 -5.036 RESID 9 (G): CA 45.264 45.264 45.278 -0.014 RESID 9 (G): H 8.652 8.652 8.475 0.177 RESID 10 (L): N 120.783 120.783 118.998 1.785 RESID 10 (L): HA 5.055 5.055 4.757 0.298 RESID 10 (L): CA 51.535 51.535 50.960 0.575 RESID 10 (L): CB 44.060 44.060 44.913 -0.853 RESID 10 (L): H 7.791 7.791 7.733 0.058 RESID 11 (P): HA 5.057 5.057 4.438 0.619 RESID 11 (P): CB 28.337 28.337 30.651 -2.314 RESID 12 (V): N 115.299 115.299 116.415 -1.116 RESID 12 (V): HA 4.601 4.601 4.396 0.205 RESID 12 (V): CB 31.101 31.101 32.506 -1.405 RESID 12 (V): H 7.971 7.971 8.303 -0.332 RESID 13 (C): HA 4.331 4.331 4.719 -0.388 RESID 13 (C): CA 59.105 59.105 58.804 0.301 RESID 13 (C): CB 48.573 48.573 29.219 19.354 RESID 13 (C): H 8.103 8.103 8.066 0.037 RESID 14 (G): CA 46.469 46.469 45.928 0.541 RESID 14 (G): H 8.433 8.433 8.766 -0.333 RESID 15 (E): N 115.613 115.613 117.646 -2.033 RESID 15 (E): HA 4.667 4.667 4.508 0.159 RESID 15 (E): CB 32.554 32.554 29.753 2.801 RESID 15 (E): H 7.064 7.064 8.100 -1.036 RESID 16 (T): N 115.298 115.298 113.873 1.425 RESID 16 (T): HA 4.525 4.525 4.236 0.289 RESID 16 (T): CB 70.742 70.742 68.446 2.296 RESID 16 (T): H 8.413 8.413 8.012 0.401 RESID 17 (C): N 115.927 115.927 124.666 -8.739 RESID 17 (C): HA 5.061 5.061 4.642 0.419 RESID 17 (C): CA 62.598 62.598 57.908 4.689 RESID 17 (C): CB 47.454 47.454 28.613 18.841 RESID 17 (C): H 8.239 8.239 8.307 -0.068 RESID 18 (T): N 117.192 117.192 115.259 1.933 RESID 18 (T): HA 3.912 3.912 4.772 -0.860 RESID 18 (T): CA 65.404 65.404 63.154 2.250 RESID 18 (T): H 8.277 8.277 8.949 -0.672 RESID 19 (L): HA 4.491 4.491 4.951 -0.460 RESID 19 (L): CB 40.963 40.963 42.018 -1.055 RESID 19 (L): H 8.474 8.474 7.733 0.741 RESID 20 (G): N 105.833 105.833 108.010 -2.177 RESID 20 (G): CA 45.959 45.959 45.605 0.354 RESID 20 (G): H 8.123 8.123 8.425 -0.302 RESID 21 (T): N 111.926 111.926 110.967 0.959 RESID 21 (T): HA 4.653 4.653 4.386 0.267 RESID 21 (T): CB 68.777 68.777 69.962 -1.185 RESID 21 (T): H 7.658 7.658 7.574 0.084 RESID 22 (C): HA 4.641 4.641 4.470 0.171 RESID 22 (C): CB 44.757 44.757 28.497 16.260 RESID 22 (C): H 8.470 8.470 8.756 -0.286 RESID 23 (S): N 122.918 122.918 114.829 8.089 RESID 23 (S): HA 4.423 4.423 4.665 -0.242 RESID 23 (S): CA 59.914 59.914 58.900 1.014 RESID 23 (S): CB 64.597 64.597 64.303 0.294 RESID 23 (S): H 10.973 10.973 8.991 1.982 RESID 24 (T): N 124.108 124.108 115.714 8.394 RESID 24 (T): HA 3.979 3.979 4.440 -0.461 RESID 24 (T): CA 63.960 63.960 60.996 2.964 RESID 24 (T): CB 68.471 68.471 68.887 -0.416 RESID 24 (T): H 9.476 9.476 7.925 1.551 RESID 25 (Q): N 128.543 128.543 118.024 10.519 RESID 25 (Q): HA 3.925 3.925 4.051 -0.126 RESID 25 (Q): CA 57.951 57.951 56.860 1.091 RESID 25 (Q): CB 28.195 28.195 26.955 1.240 RESID 25 (Q): H 8.714 8.714 8.533 0.181 RESID 26 (G): CA 45.249 45.249 44.986 0.263 RESID 26 (G): H 8.810 8.810 8.468 0.342 RESID 27 (C): N 117.687 117.687 117.221 0.466 RESID 27 (C): HA 5.073 5.073 4.736 0.337 RESID 27 (C): CB 49.941 49.941 31.527 18.414 RESID 27 (C): H 7.697 7.697 7.814 -0.117 RESID 28 (T): N 115.298 115.298 115.252 0.046 RESID 28 (T): HA 4.488 4.488 4.621 -0.133 RESID 28 (T): CA 60.019 60.019 61.203 -1.184 RESID 28 (T): CB 71.515 71.515 70.137 1.378 RESID 28 (T): H 9.354 9.354 8.473 0.881 N HA C CA CB H RESID 3 (P): ----- 0.191 ----- 1.942 -0.292 ----- RESID 4 (I): 8.098 0.460 ----- -0.832 -0.153 0.688 RESID 5 (C): 1.188 0.228 ----- ----- 13.660 -0.627 RESID 6 (K): 0.404 -0.053 ----- ----- ----- 0.444 RESID 7 (R): -2.512 0.604 ----- ----- 2.381 0.009 RESID 8 (N): ----- -0.475 ----- 1.402 -0.844 -0.463 RESID 9 (G): -5.036 ----- ----- -0.014 ----- 0.177 RESID 10 (L): 1.785 0.298 ----- 0.575 -0.853 0.058 RESID 11 (P): ----- 0.619 ----- ----- -2.314 ----- RESID 12 (V): -1.116 0.205 ----- ----- -1.405 -0.332 RESID 13 (C): ----- -0.388 ----- 0.301 19.354 0.037 RESID 14 (G): ----- ----- ----- 0.541 ----- -0.333 RESID 15 (E): -2.033 0.159 ----- ----- 2.801 -1.036 RESID 16 (T): 1.425 0.289 ----- ----- 2.296 0.401 RESID 17 (C): -8.739 0.419 ----- 4.689 18.841 -0.068 RESID 18 (T): 1.933 -0.860 ----- 2.250 ----- -0.672 RESID 19 (L): ----- -0.460 ----- ----- -1.055 0.741 RESID 20 (G): -2.177 ----- ----- 0.354 ----- -0.302 RESID 21 (T): 0.959 0.267 ----- ----- -1.185 0.084 RESID 22 (C): ----- 0.171 ----- ----- 16.260 -0.286 RESID 23 (S): 8.089 -0.242 ----- 1.014 0.294 1.982 RESID 24 (T): 8.394 -0.461 ----- 2.964 -0.416 1.551 RESID 25 (Q): 10.519 -0.126 ----- 1.091 1.240 0.181 RESID 26 (G): ----- ----- ----- 0.263 ----- 0.342 RESID 27 (C): 0.466 0.337 ----- ----- 18.414 -0.117 RESID 28 (T): 0.046 -0.133 ----- -1.184 1.378 0.881 DATA CS_STAT_INFO N RMS: 4.874 ppm Count: 19 Average Difference: -0.980 +/- 4.905 ppm DATA CS_STAT_INFO HA RMS: 0.390 ppm Count: 31 Average Difference: -0.053 +/- 0.392 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: 1.736 ppm Count: 16 Average Difference: -1.034 +/- 1.440 ppm DATA CS_STAT_INFO CB RMS: 8.601 ppm Count: 21 Average Difference: -4.199 +/- 7.692 ppm DATA CS_STAT_INFO HN RMS: 0.682 ppm Count: 25 Average Difference: -0.159 +/- 0.677 ppm