For BMRB entry 25774: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 5.134 -0.471 RESID 2 (Y): C 174.244 174.244 174.395 -0.151 RESID 2 (Y): CA 58.213 58.213 56.714 1.499 RESID 2 (Y): CB 38.908 38.908 39.541 -0.633 RESID 3 (C): N 117.243 117.243 116.818 0.425 RESID 3 (C): HA 4.654 4.654 5.034 -0.380 RESID 3 (C): C 171.612 171.612 173.931 -2.319 RESID 3 (C): CA 53.192 53.192 56.301 -3.109 RESID 3 (C): CB 43.550 43.550 31.428 12.122 RESID 3 (C): H 7.731 7.731 8.409 -0.678 RESID 4 (A): N 124.308 124.308 124.190 0.118 RESID 4 (A): HA 4.350 4.350 4.591 -0.241 RESID 4 (A): C 174.551 174.551 176.581 -2.030 RESID 4 (A): CA 51.686 51.686 51.561 0.125 RESID 4 (A): CB 20.708 20.708 20.464 0.244 RESID 4 (A): H 8.741 8.741 8.284 0.457 RESID 5 (E): N 122.139 122.139 122.138 0.001 RESID 5 (E): HA 4.059 4.059 4.491 -0.432 RESID 5 (E): C 174.552 174.552 176.516 -1.964 RESID 5 (E): CA 55.118 55.118 54.475 0.643 RESID 5 (E): CB 30.822 30.822 32.278 -1.456 RESID 5 (E): H 7.485 7.485 8.416 -0.931 RESID 6 (K): N 118.547 118.547 121.393 -2.846 RESID 6 (K): HA 3.579 3.579 3.857 -0.278 RESID 6 (K): C 177.718 177.718 177.413 0.305 RESID 6 (K): CA 58.722 58.722 58.157 0.565 RESID 6 (K): CB 32.151 32.151 32.004 0.147 RESID 6 (K): H 8.305 8.305 8.691 -0.386 RESID 7 (G): N 112.594 112.594 114.170 -1.576 RESID 7 (G): C 173.076 173.076 174.572 -1.496 RESID 7 (G): CA 45.337 45.337 45.142 0.195 RESID 7 (G): H 9.325 9.325 8.500 0.825 RESID 8 (I): N 123.445 123.445 125.460 -2.015 RESID 8 (I): HA 4.273 4.273 3.950 0.323 RESID 8 (I): C 175.536 175.536 175.715 -0.179 RESID 8 (I): CA 57.706 57.706 60.086 -2.380 RESID 8 (I): CB 35.159 35.159 36.233 -1.074 RESID 8 (I): H 7.891 7.891 7.883 0.008 RESID 9 (K): N 124.612 124.612 126.856 -2.244 RESID 9 (K): HA 4.893 4.893 4.236 0.657 RESID 9 (K): C 177.569 177.569 176.347 1.222 RESID 9 (K): CA 57.835 57.835 57.622 0.213 RESID 9 (K): CB 33.578 33.578 32.972 0.606 RESID 9 (K): H 8.048 8.048 8.121 -0.073 RESID 10 (C): N 113.935 113.935 118.555 -4.620 RESID 10 (C): HA 5.239 5.239 4.762 0.477 RESID 10 (C): C 173.923 173.923 174.904 -0.981 RESID 10 (C): CA 55.007 55.007 57.612 -2.605 RESID 10 (C): CB 44.349 44.349 29.371 14.978 RESID 10 (C): H 7.932 7.932 8.557 -0.625 RESID 11 (H): N 119.702 119.702 121.713 -2.011 RESID 11 (H): HA 4.377 4.377 4.546 -0.169 RESID 11 (H): C 176.326 176.326 175.784 0.542 RESID 11 (H): CA 58.730 58.730 57.356 1.374 RESID 11 (H): CB 29.516 29.516 30.218 -0.702 RESID 11 (H): H 8.308 8.308 8.292 0.016 RESID 12 (N): N 115.611 115.611 116.698 -1.087 RESID 12 (N): HA 4.695 4.695 4.767 -0.072 RESID 12 (N): C 173.674 173.674 173.988 -0.314 RESID 12 (N): CA 52.527 52.527 53.078 -0.551 RESID 12 (N): CB 38.942 38.942 39.661 -0.719 RESID 12 (N): H 7.848 7.848 8.169 -0.321 RESID 13 (I): N 118.184 118.184 118.725 -0.541 RESID 13 (I): HA 4.261 4.261 4.027 0.234 RESID 13 (I): C 172.744 172.744 174.466 -1.722 RESID 13 (I): CA 59.618 59.618 60.050 -0.432 RESID 13 (I): CB 40.504 40.504 39.802 0.702 RESID 13 (I): H 7.054 7.054 7.645 -0.591 RESID 14 (H): N 120.609 120.609 121.678 -1.069 RESID 14 (H): HA 4.717 4.717 4.773 -0.056 RESID 14 (H): C 175.954 175.954 174.828 1.126 RESID 14 (H): CA 54.895 54.895 54.272 0.623 RESID 14 (H): CB 29.829 29.829 31.882 -2.053 RESID 14 (H): H 8.013 8.013 8.038 -0.025 RESID 15 (C): N 119.563 119.563 119.745 -0.182 RESID 15 (C): HA 5.127 5.127 4.893 0.234 RESID 15 (C): C 176.395 176.395 176.245 0.150 RESID 15 (C): CA 55.568 55.568 58.744 -3.176 RESID 15 (C): CB 40.338 40.338 26.736 13.602 RESID 15 (C): H 9.081 9.081 8.690 0.391 RESID 16 (C): N 121.881 121.881 122.379 -0.498 RESID 16 (C): HA 4.522 4.522 4.419 0.103 RESID 16 (C): C 172.736 172.736 175.776 -3.040 RESID 16 (C): CA 54.177 54.177 59.775 -5.598 RESID 16 (C): CB 40.089 40.089 27.638 12.451 RESID 16 (C): H 9.281 9.281 8.795 0.486 RESID 17 (S): N 113.412 113.412 118.332 -4.920 RESID 17 (S): HA 4.172 4.172 4.265 -0.093 RESID 17 (S): C 175.157 175.157 175.854 -0.697 RESID 17 (S): CA 60.333 60.333 59.980 0.353 RESID 17 (S): CB 63.147 63.147 63.686 -0.539 RESID 17 (S): H 8.285 8.285 8.758 -0.473 RESID 18 (G): N 113.633 113.633 111.529 2.104 RESID 18 (G): C 173.845 173.845 173.538 0.307 RESID 18 (G): CA 44.973 44.973 45.017 -0.044 RESID 18 (G): H 8.859 8.859 8.608 0.251 RESID 19 (L): N 120.281 120.281 119.988 0.293 RESID 19 (L): HA 4.835 4.835 4.622 0.213 RESID 19 (L): C 175.853 175.853 175.651 0.202 RESID 19 (L): CA 53.244 53.244 53.748 -0.504 RESID 19 (L): CB 44.962 44.962 44.940 0.022 RESID 19 (L): H 7.740 7.740 7.660 0.080 RESID 20 (T): N 115.828 115.828 114.879 0.949 RESID 20 (T): HA 4.466 4.466 4.602 -0.136 RESID 20 (T): C 172.641 172.641 173.319 -0.678 RESID 20 (T): CA 61.354 61.354 61.421 -0.067 RESID 20 (T): CB 71.582 71.582 72.204 -0.622 RESID 20 (T): H 9.200 9.200 8.444 0.756 RESID 21 (C): N 126.487 126.487 126.426 0.061 RESID 21 (C): HA 4.649 4.649 4.435 0.214 RESID 21 (C): C 173.243 173.243 174.845 -1.602 RESID 21 (C): CA 55.419 55.419 59.216 -3.797 RESID 21 (C): CB 38.426 38.426 25.359 13.067 RESID 21 (C): H 9.090 9.090 8.755 0.335 RESID 22 (K): N 131.945 131.945 126.895 5.050 RESID 22 (K): HA 4.690 4.690 4.539 0.151 RESID 22 (K): C 176.568 176.568 175.114 1.454 RESID 22 (K): CA 55.210 55.210 54.968 0.242 RESID 22 (K): CB 34.223 34.223 34.741 -0.518 RESID 22 (K): H 8.597 8.597 8.105 0.492 RESID 23 (C): N 125.050 125.050 120.515 4.535 RESID 23 (C): HA 5.535 5.535 5.059 0.476 RESID 23 (C): C 174.228 174.228 174.587 -0.359 RESID 23 (C): CA 55.640 55.640 58.378 -2.738 RESID 23 (C): CB 46.201 46.201 29.168 17.033 RESID 23 (C): H 9.120 9.120 8.630 0.490 RESID 24 (K): N 126.053 126.053 126.347 -0.294 RESID 24 (K): HA 4.431 4.431 4.507 -0.076 RESID 24 (K): C 176.675 176.675 177.322 -0.647 RESID 24 (K): CA 55.898 55.898 55.062 0.836 RESID 24 (K): CB 33.498 33.498 32.397 1.101 RESID 24 (K): H 8.648 8.648 8.636 0.012 RESID 25 (G): N 117.994 117.994 115.000 2.994 RESID 25 (G): C 175.184 175.184 175.171 0.013 RESID 25 (G): CA 46.929 46.929 45.772 1.157 RESID 25 (G): H 9.088 9.088 8.712 0.376 RESID 26 (S): N 120.829 120.829 118.946 1.883 RESID 26 (S): HA 4.450 4.450 4.562 -0.112 RESID 26 (S): C 174.020 174.020 173.242 0.778 RESID 26 (S): CA 58.716 58.716 57.732 0.984 RESID 26 (S): CB 63.592 63.592 63.894 -0.302 RESID 26 (S): H 8.861 8.861 8.450 0.411 RESID 27 (S): N 116.445 116.445 117.884 -1.439 RESID 27 (S): HA 4.776 4.776 4.642 0.134 RESID 27 (S): C 173.631 173.631 172.407 1.224 RESID 27 (S): CA 57.139 57.139 57.686 -0.547 RESID 27 (S): CB 63.868 63.868 65.790 -1.922 RESID 27 (S): H 7.768 7.768 7.520 0.248 RESID 28 (C): N 127.587 127.587 121.852 5.735 RESID 28 (C): HA 5.358 5.358 4.837 0.521 RESID 28 (C): C 174.356 174.356 173.186 1.170 RESID 28 (C): CA 55.348 55.348 58.559 -3.211 RESID 28 (C): CB 46.564 46.564 27.917 18.647 RESID 28 (C): H 8.526 8.526 8.898 -0.372 RESID 29 (V): N 121.407 121.407 122.679 -1.272 RESID 29 (V): HA 4.695 4.695 4.479 0.216 RESID 29 (V): C 175.385 175.385 174.513 0.872 RESID 29 (V): CA 60.263 60.263 60.465 -0.202 RESID 29 (V): CB 37.251 37.251 37.306 -0.055 RESID 29 (V): H 8.506 8.506 8.104 0.402 RESID 30 (C): N 122.386 122.386 124.092 -1.706 RESID 30 (C): HA 5.017 5.017 4.649 0.368 RESID 30 (C): C 175.349 175.349 174.753 0.596 RESID 30 (C): CA 55.851 55.851 59.351 -3.500 RESID 30 (C): CB 40.564 40.564 25.302 15.262 RESID 30 (C): H 8.074 8.074 8.842 -0.768 RESID 31 (R): N 124.994 124.994 124.299 0.695 RESID 31 (R): HA 4.734 4.734 4.797 -0.063 RESID 31 (R): C 174.392 174.392 175.744 -1.352 RESID 31 (R): CA 54.271 54.271 52.992 1.279 RESID 31 (R): CB 34.450 34.450 32.570 1.880 RESID 31 (R): H 9.523 9.523 8.248 1.275 N HA C CA CB H RESID 3 (C): 0.425 -0.380 -2.319 -3.109 12.122 -0.678 RESID 4 (A): 0.118 -0.241 -2.030 0.125 0.244 0.457 RESID 5 (E): 0.001 -0.432 -1.964 0.643 -1.456 -0.931 RESID 6 (K): -2.846 -0.278 0.305 0.565 0.147 -0.386 RESID 7 (G): -1.576 ----- -1.496 0.195 ----- 0.825 RESID 8 (I): -2.015 0.323 -0.179 -2.380 -1.074 0.008 RESID 9 (K): -2.244 0.657 1.222 0.213 0.606 -0.073 RESID 10 (C): -4.620 0.477 -0.981 -2.605 14.978 -0.625 RESID 11 (H): -2.011 -0.169 0.542 1.374 -0.702 0.016 RESID 12 (N): -1.087 -0.072 -0.314 -0.551 -0.719 -0.321 RESID 13 (I): -0.541 0.234 -1.722 -0.432 0.702 -0.591 RESID 14 (H): -1.069 -0.056 1.126 0.623 -2.053 -0.025 RESID 15 (C): -0.182 0.234 0.150 -3.176 13.602 0.391 RESID 16 (C): -0.498 0.103 -3.040 -5.598 12.451 0.486 RESID 17 (S): -4.920 -0.093 -0.697 0.353 -0.539 -0.473 RESID 18 (G): 2.104 ----- 0.307 -0.044 ----- 0.251 RESID 19 (L): 0.293 0.213 0.202 -0.504 0.022 0.080 RESID 20 (T): 0.949 -0.136 -0.678 -0.067 -0.622 0.756 RESID 21 (C): 0.061 0.214 -1.602 -3.797 13.067 0.335 RESID 22 (K): 5.050 0.151 1.454 0.242 -0.518 0.492 RESID 23 (C): 4.535 0.476 -0.359 -2.738 17.033 0.490 RESID 24 (K): -0.294 -0.076 -0.647 0.836 1.101 0.012 RESID 25 (G): 2.994 ----- 0.013 1.157 ----- 0.376 RESID 26 (S): 1.883 -0.112 0.778 0.984 -0.302 0.411 RESID 27 (S): -1.439 0.134 1.224 -0.547 -1.922 0.248 RESID 28 (C): 5.735 0.521 1.170 -3.211 18.647 -0.372 RESID 29 (V): -1.272 0.216 0.872 -0.202 -0.055 0.402 RESID 30 (C): -1.706 0.368 0.596 -3.500 15.262 -0.768 RESID 31 (R): 0.695 -0.063 -1.352 1.279 1.880 1.275 DATA CS_STAT_INFO N RMS: 2.466 ppm Count: 29 Average Difference: 0.120 +/- 2.507 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 33 Average Difference: -0.096 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.222 ppm Count: 30 Average Difference: 0.319 +/- 1.200 ppm DATA CS_STAT_INFO CA RMS: 1.994 ppm Count: 30 Average Difference: 0.746 +/- 1.881 ppm DATA CS_STAT_INFO CB RMS: 8.102 ppm Count: 27 Average Difference: -4.121 +/- 7.108 ppm DATA CS_STAT_INFO HN RMS: 0.524 ppm Count: 29 Average Difference: -0.071 +/- 0.528 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.787 -0.124 RESID 2 (Y): C 174.244 174.244 173.900 0.344 RESID 2 (Y): CA 58.213 58.213 57.790 0.423 RESID 2 (Y): CB 38.908 38.908 40.622 -1.714 RESID 3 (C): N 117.243 117.243 118.425 -1.182 RESID 3 (C): HA 4.654 4.654 4.902 -0.248 RESID 3 (C): C 171.612 171.612 172.476 -0.864 RESID 3 (C): CA 53.192 53.192 56.171 -2.979 RESID 3 (C): CB 43.550 43.550 30.927 12.623 RESID 3 (C): H 7.731 7.731 7.341 0.390 RESID 4 (A): N 124.308 124.308 124.047 0.261 RESID 4 (A): HA 4.350 4.350 4.404 -0.054 RESID 4 (A): C 174.551 174.551 176.209 -1.658 RESID 4 (A): CA 51.686 51.686 51.253 0.433 RESID 4 (A): CB 20.708 20.708 20.419 0.289 RESID 4 (A): H 8.741 8.741 8.161 0.580 RESID 5 (E): N 122.139 122.139 120.967 1.172 RESID 5 (E): HA 4.059 4.059 4.379 -0.320 RESID 5 (E): C 174.552 174.552 176.904 -2.352 RESID 5 (E): CA 55.118 55.118 54.267 0.851 RESID 5 (E): CB 30.822 30.822 32.134 -1.312 RESID 5 (E): H 7.485 7.485 8.510 -1.025 RESID 6 (K): N 118.547 118.547 120.666 -2.119 RESID 6 (K): HA 3.579 3.579 3.725 -0.146 RESID 6 (K): C 177.718 177.718 177.589 0.129 RESID 6 (K): CA 58.722 58.722 58.186 0.536 RESID 6 (K): CB 32.151 32.151 31.820 0.331 RESID 6 (K): H 8.305 8.305 8.533 -0.228 RESID 7 (G): N 112.594 112.594 113.971 -1.377 RESID 7 (G): C 173.076 173.076 174.538 -1.462 RESID 7 (G): CA 45.337 45.337 45.080 0.257 RESID 7 (G): H 9.325 9.325 8.492 0.833 RESID 8 (I): N 123.445 123.445 125.454 -2.009 RESID 8 (I): HA 4.273 4.273 3.921 0.352 RESID 8 (I): C 175.536 175.536 175.687 -0.151 RESID 8 (I): CA 57.706 57.706 60.146 -2.440 RESID 8 (I): CB 35.159 35.159 36.179 -1.020 RESID 8 (I): H 7.891 7.891 7.757 0.134 RESID 9 (K): N 124.612 124.612 126.805 -2.193 RESID 9 (K): HA 4.893 4.893 4.197 0.696 RESID 9 (K): C 177.569 177.569 176.272 1.297 RESID 9 (K): CA 57.835 57.835 57.591 0.244 RESID 9 (K): CB 33.578 33.578 33.041 0.537 RESID 9 (K): H 8.048 8.048 8.080 -0.032 RESID 10 (C): N 113.935 113.935 117.890 -3.955 RESID 10 (C): HA 5.239 5.239 4.791 0.448 RESID 10 (C): C 173.923 173.923 174.850 -0.927 RESID 10 (C): CA 55.007 55.007 57.666 -2.659 RESID 10 (C): CB 44.349 44.349 29.339 15.010 RESID 10 (C): H 7.932 7.932 8.595 -0.663 RESID 11 (H): N 119.702 119.702 121.098 -1.396 RESID 11 (H): HA 4.377 4.377 4.472 -0.095 RESID 11 (H): C 176.326 176.326 175.872 0.454 RESID 11 (H): CA 58.730 58.730 57.440 1.290 RESID 11 (H): CB 29.516 29.516 30.380 -0.864 RESID 11 (H): H 8.308 8.308 8.281 0.027 RESID 12 (N): N 115.611 115.611 116.499 -0.888 RESID 12 (N): HA 4.695 4.695 4.787 -0.092 RESID 12 (N): C 173.674 173.674 174.177 -0.503 RESID 12 (N): CA 52.527 52.527 53.050 -0.523 RESID 12 (N): CB 38.942 38.942 39.536 -0.594 RESID 12 (N): H 7.848 7.848 8.283 -0.435 RESID 13 (I): N 118.184 118.184 118.926 -0.742 RESID 13 (I): HA 4.261 4.261 4.258 0.003 RESID 13 (I): C 172.744 172.744 174.246 -1.502 RESID 13 (I): CA 59.618 59.618 60.548 -0.930 RESID 13 (I): CB 40.504 40.504 39.864 0.640 RESID 13 (I): H 7.054 7.054 7.690 -0.636 RESID 14 (H): N 120.609 120.609 123.197 -2.588 RESID 14 (H): HA 4.717 4.717 4.728 -0.011 RESID 14 (H): C 175.954 175.954 174.636 1.318 RESID 14 (H): CA 54.895 54.895 55.954 -1.059 RESID 14 (H): CB 29.829 29.829 32.310 -2.481 RESID 14 (H): H 8.013 8.013 8.400 -0.387 RESID 15 (C): N 119.563 119.563 120.339 -0.776 RESID 15 (C): HA 5.127 5.127 4.719 0.408 RESID 15 (C): C 176.395 176.395 175.545 0.850 RESID 15 (C): CA 55.568 55.568 58.645 -3.077 RESID 15 (C): CB 40.338 40.338 26.907 13.431 RESID 15 (C): H 9.081 9.081 8.169 0.912 RESID 16 (C): N 121.881 121.881 122.194 -0.313 RESID 16 (C): HA 4.522 4.522 4.323 0.199 RESID 16 (C): C 172.736 172.736 175.826 -3.090 RESID 16 (C): CA 54.177 54.177 59.977 -5.800 RESID 16 (C): CB 40.089 40.089 27.875 12.214 RESID 16 (C): H 9.281 9.281 8.772 0.509 RESID 17 (S): N 113.412 113.412 118.492 -5.080 RESID 17 (S): HA 4.172 4.172 4.297 -0.125 RESID 17 (S): C 175.157 175.157 175.814 -0.657 RESID 17 (S): CA 60.333 60.333 60.470 -0.137 RESID 17 (S): CB 63.147 63.147 63.519 -0.372 RESID 17 (S): H 8.285 8.285 8.789 -0.504 RESID 18 (G): N 113.633 113.633 112.096 1.537 RESID 18 (G): C 173.845 173.845 173.511 0.334 RESID 18 (G): CA 44.973 44.973 44.903 0.070 RESID 18 (G): H 8.859 8.859 8.669 0.190 RESID 19 (L): N 120.281 120.281 120.435 -0.154 RESID 19 (L): HA 4.835 4.835 4.617 0.218 RESID 19 (L): C 175.853 175.853 175.742 0.111 RESID 19 (L): CA 53.244 53.244 53.786 -0.542 RESID 19 (L): CB 44.962 44.962 44.120 0.842 RESID 19 (L): H 7.740 7.740 7.772 -0.032 RESID 20 (T): N 115.828 115.828 115.357 0.471 RESID 20 (T): HA 4.466 4.466 4.467 -0.001 RESID 20 (T): C 172.641 172.641 173.287 -0.646 RESID 20 (T): CA 61.354 61.354 60.868 0.486 RESID 20 (T): CB 71.582 71.582 71.695 -0.113 RESID 20 (T): H 9.200 9.200 8.282 0.918 RESID 21 (C): N 126.487 126.487 125.794 0.693 RESID 21 (C): HA 4.649 4.649 4.127 0.522 RESID 21 (C): C 173.243 173.243 174.707 -1.464 RESID 21 (C): CA 55.419 55.419 59.006 -3.587 RESID 21 (C): CB 38.426 38.426 25.180 13.245 RESID 21 (C): H 9.090 9.090 7.878 1.212 RESID 22 (K): N 131.945 131.945 127.102 4.843 RESID 22 (K): HA 4.690 4.690 4.548 0.142 RESID 22 (K): C 176.568 176.568 175.053 1.515 RESID 22 (K): CA 55.210 55.210 54.928 0.282 RESID 22 (K): CB 34.223 34.223 34.355 -0.132 RESID 22 (K): H 8.597 8.597 8.032 0.565 RESID 23 (C): N 125.050 125.050 121.873 3.177 RESID 23 (C): HA 5.535 5.535 5.065 0.470 RESID 23 (C): C 174.228 174.228 174.615 -0.387 RESID 23 (C): CA 55.640 55.640 58.056 -2.416 RESID 23 (C): CB 46.201 46.201 28.896 17.305 RESID 23 (C): H 9.120 9.120 8.746 0.374 RESID 24 (K): N 126.053 126.053 125.034 1.019 RESID 24 (K): HA 4.431 4.431 4.555 -0.124 RESID 24 (K): C 176.675 176.675 177.580 -0.905 RESID 24 (K): CA 55.898 55.898 55.621 0.277 RESID 24 (K): CB 33.498 33.498 33.121 0.377 RESID 24 (K): H 8.648 8.648 8.519 0.129 RESID 25 (G): N 117.994 117.994 115.632 2.362 RESID 25 (G): C 175.184 175.184 174.798 0.386 RESID 25 (G): CA 46.929 46.929 46.414 0.514 RESID 25 (G): H 9.088 9.088 8.840 0.248 RESID 26 (S): N 120.829 120.829 119.904 0.925 RESID 26 (S): HA 4.450 4.450 4.589 -0.139 RESID 26 (S): C 174.020 174.020 173.175 0.845 RESID 26 (S): CA 58.716 58.716 57.672 1.044 RESID 26 (S): CB 63.592 63.592 63.938 -0.346 RESID 26 (S): H 8.861 8.861 8.613 0.248 RESID 27 (S): N 116.445 116.445 118.177 -1.732 RESID 27 (S): HA 4.776 4.776 4.617 0.159 RESID 27 (S): C 173.631 173.631 172.244 1.387 RESID 27 (S): CA 57.139 57.139 57.750 -0.611 RESID 27 (S): CB 63.868 63.868 65.753 -1.885 RESID 27 (S): H 7.768 7.768 7.569 0.199 RESID 28 (C): N 127.587 127.587 123.566 4.021 RESID 28 (C): HA 5.358 5.358 4.954 0.404 RESID 28 (C): C 174.356 174.356 172.939 1.417 RESID 28 (C): CA 55.348 55.348 58.261 -2.913 RESID 28 (C): CB 46.564 46.564 27.940 18.624 RESID 28 (C): H 8.526 8.526 8.832 -0.306 RESID 29 (V): N 121.407 121.407 125.676 -4.269 RESID 29 (V): HA 4.695 4.695 4.477 0.218 RESID 29 (V): C 175.385 175.385 174.616 0.769 RESID 29 (V): CA 60.263 60.263 60.205 0.058 RESID 29 (V): CB 37.251 37.251 37.003 0.248 RESID 29 (V): H 8.506 8.506 8.244 0.262 RESID 30 (C): N 122.386 122.386 124.162 -1.776 RESID 30 (C): HA 5.017 5.017 4.614 0.403 RESID 30 (C): C 175.349 175.349 174.665 0.684 RESID 30 (C): CA 55.851 55.851 59.225 -3.374 RESID 30 (C): CB 40.564 40.564 26.035 14.529 RESID 30 (C): H 8.074 8.074 8.750 -0.676 RESID 31 (R): N 124.994 124.994 123.353 1.641 RESID 31 (R): HA 4.734 4.734 4.603 0.131 RESID 31 (R): C 174.392 174.392 175.341 -0.949 RESID 31 (R): CA 54.271 54.271 53.731 0.540 RESID 31 (R): CB 34.450 34.450 33.681 0.769 RESID 31 (R): H 9.523 9.523 8.208 1.315 N HA C CA CB H RESID 3 (C): -1.182 -0.248 -0.864 -2.979 12.623 0.390 RESID 4 (A): 0.261 -0.054 -1.658 0.433 0.289 0.580 RESID 5 (E): 1.172 -0.320 -2.352 0.851 -1.312 -1.025 RESID 6 (K): -2.119 -0.146 0.129 0.536 0.331 -0.228 RESID 7 (G): -1.377 ----- -1.462 0.257 ----- 0.833 RESID 8 (I): -2.009 0.352 -0.151 -2.440 -1.020 0.134 RESID 9 (K): -2.193 0.696 1.297 0.244 0.537 -0.032 RESID 10 (C): -3.955 0.448 -0.927 -2.659 15.010 -0.663 RESID 11 (H): -1.396 -0.095 0.454 1.290 -0.864 0.027 RESID 12 (N): -0.888 -0.092 -0.503 -0.523 -0.594 -0.435 RESID 13 (I): -0.742 0.003 -1.502 -0.930 0.640 -0.636 RESID 14 (H): -2.588 -0.011 1.318 -1.059 -2.481 -0.387 RESID 15 (C): -0.776 0.408 0.850 -3.077 13.431 0.912 RESID 16 (C): -0.313 0.199 -3.090 -5.800 12.214 0.509 RESID 17 (S): -5.080 -0.125 -0.657 -0.137 -0.372 -0.504 RESID 18 (G): 1.537 ----- 0.334 0.070 ----- 0.190 RESID 19 (L): -0.154 0.218 0.111 -0.542 0.842 -0.032 RESID 20 (T): 0.471 -0.001 -0.646 0.486 -0.113 0.918 RESID 21 (C): 0.693 0.522 -1.464 -3.587 13.245 1.212 RESID 22 (K): 4.843 0.142 1.515 0.282 -0.132 0.565 RESID 23 (C): 3.177 0.470 -0.387 -2.416 17.305 0.374 RESID 24 (K): 1.019 -0.124 -0.905 0.277 0.377 0.129 RESID 25 (G): 2.362 ----- 0.386 0.514 ----- 0.248 RESID 26 (S): 0.925 -0.139 0.845 1.044 -0.346 0.248 RESID 27 (S): -1.732 0.159 1.387 -0.611 -1.885 0.199 RESID 28 (C): 4.021 0.404 1.417 -2.913 18.624 -0.306 RESID 29 (V): -4.269 0.218 0.769 0.058 0.248 0.262 RESID 30 (C): -1.776 0.403 0.684 -3.374 14.529 -0.676 RESID 31 (R): 1.641 0.131 -0.949 0.540 0.769 1.315 DATA CS_STAT_INFO N RMS: 2.331 ppm Count: 29 Average Difference: 0.360 +/- 2.344 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 33 Average Difference: -0.151 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 30 Average Difference: 0.189 +/- 1.184 ppm DATA CS_STAT_INFO CA RMS: 1.930 ppm Count: 30 Average Difference: 0.858 +/- 1.758 ppm DATA CS_STAT_INFO CB RMS: 8.088 ppm Count: 27 Average Difference: -4.081 +/- 7.116 ppm DATA CS_STAT_INFO HN RMS: 0.592 ppm Count: 29 Average Difference: -0.142 +/- 0.585 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.843 -0.180 RESID 2 (Y): C 174.244 174.244 174.750 -0.506 RESID 2 (Y): CA 58.213 58.213 57.571 0.642 RESID 2 (Y): CB 38.908 38.908 39.935 -1.027 RESID 3 (C): N 117.243 117.243 120.642 -3.399 RESID 3 (C): HA 4.654 4.654 4.818 -0.164 RESID 3 (C): C 171.612 171.612 172.715 -1.103 RESID 3 (C): CA 53.192 53.192 55.803 -2.611 RESID 3 (C): CB 43.550 43.550 30.940 12.610 RESID 3 (C): H 7.731 7.731 7.890 -0.159 RESID 4 (A): N 124.308 124.308 123.963 0.345 RESID 4 (A): HA 4.350 4.350 4.422 -0.072 RESID 4 (A): C 174.551 174.551 176.089 -1.538 RESID 4 (A): CA 51.686 51.686 51.314 0.372 RESID 4 (A): CB 20.708 20.708 20.497 0.211 RESID 4 (A): H 8.741 8.741 8.256 0.485 RESID 5 (E): N 122.139 122.139 120.463 1.676 RESID 5 (E): HA 4.059 4.059 4.448 -0.389 RESID 5 (E): C 174.552 174.552 176.711 -2.159 RESID 5 (E): CA 55.118 55.118 54.105 1.013 RESID 5 (E): CB 30.822 30.822 32.610 -1.788 RESID 5 (E): H 7.485 7.485 8.484 -0.999 RESID 6 (K): N 118.547 118.547 120.703 -2.156 RESID 6 (K): HA 3.579 3.579 3.797 -0.218 RESID 6 (K): C 177.718 177.718 177.529 0.189 RESID 6 (K): CA 58.722 58.722 58.509 0.213 RESID 6 (K): CB 32.151 32.151 31.821 0.330 RESID 6 (K): H 8.305 8.305 8.615 -0.310 RESID 7 (G): N 112.594 112.594 113.940 -1.346 RESID 7 (G): C 173.076 173.076 174.595 -1.519 RESID 7 (G): CA 45.337 45.337 45.099 0.238 RESID 7 (G): H 9.325 9.325 8.471 0.854 RESID 8 (I): N 123.445 123.445 124.368 -0.923 RESID 8 (I): HA 4.273 4.273 3.984 0.289 RESID 8 (I): C 175.536 175.536 176.113 -0.577 RESID 8 (I): CA 57.706 57.706 59.879 -2.172 RESID 8 (I): CB 35.159 35.159 36.138 -0.979 RESID 8 (I): H 7.891 7.891 7.908 -0.017 RESID 9 (K): N 124.612 124.612 128.287 -3.675 RESID 9 (K): HA 4.893 4.893 4.311 0.582 RESID 9 (K): C 177.569 177.569 176.357 1.212 RESID 9 (K): CA 57.835 57.835 57.614 0.221 RESID 9 (K): CB 33.578 33.578 32.705 0.873 RESID 9 (K): H 8.048 8.048 8.243 -0.195 RESID 10 (C): N 113.935 113.935 121.160 -7.225 RESID 10 (C): HA 5.239 5.239 4.907 0.333 RESID 10 (C): C 173.923 173.923 175.029 -1.106 RESID 10 (C): CA 55.007 55.007 57.114 -2.107 RESID 10 (C): CB 44.349 44.349 29.520 14.829 RESID 10 (C): H 7.932 7.932 8.433 -0.501 RESID 11 (H): N 119.702 119.702 122.153 -2.451 RESID 11 (H): HA 4.377 4.377 4.457 -0.080 RESID 11 (H): C 176.326 176.326 175.511 0.815 RESID 11 (H): CA 58.730 58.730 57.676 1.054 RESID 11 (H): CB 29.516 29.516 30.684 -1.168 RESID 11 (H): H 8.308 8.308 8.813 -0.505 RESID 12 (N): N 115.611 115.611 115.056 0.555 RESID 12 (N): HA 4.695 4.695 4.780 -0.085 RESID 12 (N): C 173.674 173.674 174.049 -0.375 RESID 12 (N): CA 52.527 52.527 52.956 -0.429 RESID 12 (N): CB 38.942 38.942 39.703 -0.761 RESID 12 (N): H 7.848 7.848 8.450 -0.602 RESID 13 (I): N 118.184 118.184 120.581 -2.397 RESID 13 (I): HA 4.261 4.261 4.091 0.170 RESID 13 (I): C 172.744 172.744 174.248 -1.504 RESID 13 (I): CA 59.618 59.618 60.387 -0.769 RESID 13 (I): CB 40.504 40.504 39.835 0.669 RESID 13 (I): H 7.054 7.054 7.612 -0.558 RESID 14 (H): N 120.609 120.609 121.877 -1.268 RESID 14 (H): HA 4.717 4.717 4.760 -0.043 RESID 14 (H): C 175.954 175.954 174.809 1.145 RESID 14 (H): CA 54.895 54.895 54.528 0.367 RESID 14 (H): CB 29.829 29.829 31.973 -2.144 RESID 14 (H): H 8.013 8.013 8.150 -0.137 RESID 15 (C): N 119.563 119.563 119.741 -0.178 RESID 15 (C): HA 5.127 5.127 4.880 0.247 RESID 15 (C): C 176.395 176.395 175.851 0.544 RESID 15 (C): CA 55.568 55.568 58.737 -3.169 RESID 15 (C): CB 40.338 40.338 26.857 13.481 RESID 15 (C): H 9.081 9.081 8.642 0.439 RESID 16 (C): N 121.881 121.881 122.628 -0.747 RESID 16 (C): HA 4.522 4.522 4.354 0.168 RESID 16 (C): C 172.736 172.736 175.805 -3.069 RESID 16 (C): CA 54.177 54.177 59.554 -5.377 RESID 16 (C): CB 40.089 40.089 27.863 12.226 RESID 16 (C): H 9.281 9.281 8.845 0.436 RESID 17 (S): N 113.412 113.412 117.641 -4.229 RESID 17 (S): HA 4.172 4.172 4.200 -0.028 RESID 17 (S): C 175.157 175.157 175.809 -0.652 RESID 17 (S): CA 60.333 60.333 60.224 0.109 RESID 17 (S): CB 63.147 63.147 63.539 -0.392 RESID 17 (S): H 8.285 8.285 8.739 -0.454 RESID 18 (G): N 113.633 113.633 112.518 1.115 RESID 18 (G): C 173.845 173.845 173.611 0.234 RESID 18 (G): CA 44.973 44.973 44.909 0.064 RESID 18 (G): H 8.859 8.859 8.529 0.330 RESID 19 (L): N 120.281 120.281 120.234 0.047 RESID 19 (L): HA 4.835 4.835 4.607 0.228 RESID 19 (L): C 175.853 175.853 176.012 -0.159 RESID 19 (L): CA 53.244 53.244 53.688 -0.444 RESID 19 (L): CB 44.962 44.962 44.188 0.774 RESID 19 (L): H 7.740 7.740 7.663 0.077 RESID 20 (T): N 115.828 115.828 115.591 0.237 RESID 20 (T): HA 4.466 4.466 4.513 -0.047 RESID 20 (T): C 172.641 172.641 173.159 -0.518 RESID 20 (T): CA 61.354 61.354 61.446 -0.091 RESID 20 (T): CB 71.582 71.582 71.490 0.092 RESID 20 (T): H 9.200 9.200 8.265 0.935 RESID 21 (C): N 126.487 126.487 127.652 -1.165 RESID 21 (C): HA 4.649 4.649 4.350 0.299 RESID 21 (C): C 173.243 173.243 174.818 -1.575 RESID 21 (C): CA 55.419 55.419 58.977 -3.558 RESID 21 (C): CB 38.426 38.426 25.124 13.302 RESID 21 (C): H 9.090 9.090 8.754 0.336 RESID 22 (K): N 131.945 131.945 127.295 4.650 RESID 22 (K): HA 4.690 4.690 4.521 0.169 RESID 22 (K): C 176.568 176.568 175.031 1.537 RESID 22 (K): CA 55.210 55.210 55.274 -0.064 RESID 22 (K): CB 34.223 34.223 34.691 -0.468 RESID 22 (K): H 8.597 8.597 7.971 0.626 RESID 23 (C): N 125.050 125.050 120.004 5.046 RESID 23 (C): HA 5.535 5.535 5.106 0.429 RESID 23 (C): C 174.228 174.228 174.630 -0.402 RESID 23 (C): CA 55.640 55.640 58.312 -2.672 RESID 23 (C): CB 46.201 46.201 28.655 17.546 RESID 23 (C): H 9.120 9.120 8.636 0.484 RESID 24 (K): N 126.053 126.053 126.588 -0.535 RESID 24 (K): HA 4.431 4.431 4.480 -0.049 RESID 24 (K): C 176.675 176.675 177.196 -0.521 RESID 24 (K): CA 55.898 55.898 55.139 0.759 RESID 24 (K): CB 33.498 33.498 32.229 1.269 RESID 24 (K): H 8.648 8.648 8.707 -0.059 RESID 25 (G): N 117.994 117.994 115.676 2.318 RESID 25 (G): C 175.184 175.184 175.123 0.061 RESID 25 (G): CA 46.929 46.929 45.684 1.245 RESID 25 (G): H 9.088 9.088 8.589 0.499 RESID 26 (S): N 120.829 120.829 119.532 1.297 RESID 26 (S): HA 4.450 4.450 4.596 -0.146 RESID 26 (S): C 174.020 174.020 173.482 0.538 RESID 26 (S): CA 58.716 58.716 57.969 0.747 RESID 26 (S): CB 63.592 63.592 63.397 0.195 RESID 26 (S): H 8.861 8.861 8.430 0.431 RESID 27 (S): N 116.445 116.445 116.698 -0.253 RESID 27 (S): HA 4.776 4.776 4.627 0.149 RESID 27 (S): C 173.631 173.631 172.389 1.242 RESID 27 (S): CA 57.139 57.139 57.649 -0.510 RESID 27 (S): CB 63.868 63.868 65.944 -2.076 RESID 27 (S): H 7.768 7.768 7.486 0.282 RESID 28 (C): N 127.587 127.587 121.810 5.777 RESID 28 (C): HA 5.358 5.358 4.844 0.514 RESID 28 (C): C 174.356 174.356 172.794 1.562 RESID 28 (C): CA 55.348 55.348 58.615 -3.267 RESID 28 (C): CB 46.564 46.564 28.295 18.269 RESID 28 (C): H 8.526 8.526 8.874 -0.348 RESID 29 (V): N 121.407 121.407 122.731 -1.324 RESID 29 (V): HA 4.695 4.695 4.529 0.166 RESID 29 (V): C 175.385 175.385 173.679 1.706 RESID 29 (V): CA 60.263 60.263 60.765 -0.502 RESID 29 (V): CB 37.251 37.251 36.678 0.573 RESID 29 (V): H 8.506 8.506 8.215 0.291 RESID 30 (C): N 122.386 122.386 125.313 -2.927 RESID 30 (C): HA 5.017 5.017 4.701 0.316 RESID 30 (C): C 175.349 175.349 174.536 0.813 RESID 30 (C): CA 55.851 55.851 59.102 -3.252 RESID 30 (C): CB 40.564 40.564 25.764 14.800 RESID 30 (C): H 8.074 8.074 8.675 -0.601 RESID 31 (R): N 124.994 124.994 123.085 1.909 RESID 31 (R): HA 4.734 4.734 4.677 0.057 RESID 31 (R): C 174.392 174.392 175.498 -1.106 RESID 31 (R): CA 54.271 54.271 53.809 0.462 RESID 31 (R): CB 34.450 34.450 33.776 0.674 RESID 31 (R): H 9.523 9.523 8.303 1.220 N HA C CA CB H RESID 3 (C): -3.399 -0.164 -1.103 -2.611 12.610 -0.159 RESID 4 (A): 0.345 -0.072 -1.538 0.372 0.211 0.485 RESID 5 (E): 1.676 -0.389 -2.159 1.013 -1.788 -0.999 RESID 6 (K): -2.156 -0.218 0.189 0.213 0.330 -0.310 RESID 7 (G): -1.346 ----- -1.519 0.238 ----- 0.854 RESID 8 (I): -0.923 0.289 -0.577 -2.172 -0.979 -0.017 RESID 9 (K): -3.675 0.582 1.212 0.221 0.873 -0.195 RESID 10 (C): -7.225 0.333 -1.106 -2.107 14.829 -0.501 RESID 11 (H): -2.451 -0.080 0.815 1.054 -1.168 -0.505 RESID 12 (N): 0.555 -0.085 -0.375 -0.429 -0.761 -0.602 RESID 13 (I): -2.397 0.170 -1.504 -0.769 0.669 -0.558 RESID 14 (H): -1.268 -0.043 1.145 0.367 -2.144 -0.137 RESID 15 (C): -0.178 0.247 0.544 -3.169 13.481 0.439 RESID 16 (C): -0.747 0.168 -3.069 -5.377 12.226 0.436 RESID 17 (S): -4.229 -0.028 -0.652 0.109 -0.392 -0.454 RESID 18 (G): 1.115 ----- 0.234 0.064 ----- 0.330 RESID 19 (L): 0.047 0.228 -0.159 -0.444 0.774 0.077 RESID 20 (T): 0.237 -0.047 -0.518 -0.091 0.092 0.935 RESID 21 (C): -1.165 0.299 -1.575 -3.558 13.302 0.336 RESID 22 (K): 4.650 0.169 1.537 -0.064 -0.468 0.626 RESID 23 (C): 5.046 0.429 -0.402 -2.672 17.546 0.484 RESID 24 (K): -0.535 -0.049 -0.521 0.759 1.269 -0.059 RESID 25 (G): 2.318 ----- 0.061 1.245 ----- 0.499 RESID 26 (S): 1.297 -0.146 0.538 0.747 0.195 0.431 RESID 27 (S): -0.253 0.149 1.242 -0.510 -2.076 0.282 RESID 28 (C): 5.777 0.514 1.562 -3.267 18.269 -0.348 RESID 29 (V): -1.324 0.166 1.706 -0.502 0.573 0.291 RESID 30 (C): -2.927 0.316 0.813 -3.252 14.800 -0.601 RESID 31 (R): 1.909 0.057 -1.106 0.462 0.674 1.220 DATA CS_STAT_INFO N RMS: 2.780 ppm Count: 29 Average Difference: 0.387 +/- 2.802 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 33 Average Difference: -0.122 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 1.198 ppm Count: 30 Average Difference: 0.226 +/- 1.197 ppm DATA CS_STAT_INFO CA RMS: 1.856 ppm Count: 30 Average Difference: 0.783 +/- 1.712 ppm DATA CS_STAT_INFO CB RMS: 8.093 ppm Count: 27 Average Difference: -4.145 +/- 7.084 ppm DATA CS_STAT_INFO HN RMS: 0.532 ppm Count: 29 Average Difference: -0.079 +/- 0.536 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.707 -0.044 RESID 2 (Y): C 174.244 174.244 174.387 -0.143 RESID 2 (Y): CA 58.213 58.213 57.601 0.612 RESID 2 (Y): CB 38.908 38.908 40.090 -1.182 RESID 3 (C): N 117.243 117.243 118.604 -1.361 RESID 3 (C): HA 4.654 4.654 4.508 0.146 RESID 3 (C): C 171.612 171.612 172.405 -0.793 RESID 3 (C): CA 53.192 53.192 55.875 -2.683 RESID 3 (C): CB 43.550 43.550 30.845 12.705 RESID 3 (C): H 7.731 7.731 7.355 0.376 RESID 4 (A): N 124.308 124.308 123.557 0.751 RESID 4 (A): HA 4.350 4.350 4.467 -0.117 RESID 4 (A): C 174.551 174.551 176.369 -1.818 RESID 4 (A): CA 51.686 51.686 51.084 0.602 RESID 4 (A): CB 20.708 20.708 20.390 0.318 RESID 4 (A): H 8.741 8.741 8.167 0.574 RESID 5 (E): N 122.139 122.139 121.897 0.242 RESID 5 (E): HA 4.059 4.059 4.384 -0.325 RESID 5 (E): C 174.552 174.552 176.149 -1.597 RESID 5 (E): CA 55.118 55.118 54.515 0.603 RESID 5 (E): CB 30.822 30.822 32.128 -1.306 RESID 5 (E): H 7.485 7.485 8.359 -0.874 RESID 6 (K): N 118.547 118.547 121.705 -3.158 RESID 6 (K): HA 3.579 3.579 3.854 -0.275 RESID 6 (K): C 177.718 177.718 177.375 0.343 RESID 6 (K): CA 58.722 58.722 57.799 0.923 RESID 6 (K): CB 32.151 32.151 32.050 0.101 RESID 6 (K): H 8.305 8.305 8.645 -0.340 RESID 7 (G): N 112.594 112.594 114.434 -1.840 RESID 7 (G): C 173.076 173.076 174.494 -1.418 RESID 7 (G): CA 45.337 45.337 45.149 0.188 RESID 7 (G): H 9.325 9.325 8.528 0.797 RESID 8 (I): N 123.445 123.445 125.140 -1.695 RESID 8 (I): HA 4.273 4.273 3.964 0.309 RESID 8 (I): C 175.536 175.536 175.661 -0.125 RESID 8 (I): CA 57.706 57.706 59.980 -2.273 RESID 8 (I): CB 35.159 35.159 36.142 -0.984 RESID 8 (I): H 7.891 7.891 7.733 0.158 RESID 9 (K): N 124.612 124.612 126.776 -2.164 RESID 9 (K): HA 4.893 4.893 4.212 0.681 RESID 9 (K): C 177.569 177.569 176.382 1.187 RESID 9 (K): CA 57.835 57.835 57.660 0.175 RESID 9 (K): CB 33.578 33.578 33.026 0.552 RESID 9 (K): H 8.048 8.048 8.112 -0.064 RESID 10 (C): N 113.935 113.935 118.172 -4.237 RESID 10 (C): HA 5.239 5.239 4.901 0.338 RESID 10 (C): C 173.923 173.923 174.855 -0.932 RESID 10 (C): CA 55.007 55.007 57.730 -2.723 RESID 10 (C): CB 44.349 44.349 29.423 14.926 RESID 10 (C): H 7.932 7.932 8.608 -0.676 RESID 11 (H): N 119.702 119.702 121.757 -2.055 RESID 11 (H): HA 4.377 4.377 4.519 -0.142 RESID 11 (H): C 176.326 176.326 175.700 0.626 RESID 11 (H): CA 58.730 58.730 57.263 1.467 RESID 11 (H): CB 29.516 29.516 30.419 -0.903 RESID 11 (H): H 8.308 8.308 8.636 -0.328 RESID 12 (N): N 115.611 115.611 116.731 -1.120 RESID 12 (N): HA 4.695 4.695 4.796 -0.101 RESID 12 (N): C 173.674 173.674 174.376 -0.702 RESID 12 (N): CA 52.527 52.527 53.094 -0.567 RESID 12 (N): CB 38.942 38.942 39.718 -0.776 RESID 12 (N): H 7.848 7.848 8.427 -0.579 RESID 13 (I): N 118.184 118.184 120.402 -2.218 RESID 13 (I): HA 4.261 4.261 4.143 0.118 RESID 13 (I): C 172.744 172.744 174.292 -1.548 RESID 13 (I): CA 59.618 59.618 60.303 -0.685 RESID 13 (I): CB 40.504 40.504 39.771 0.733 RESID 13 (I): H 7.054 7.054 7.619 -0.565 RESID 14 (H): N 120.609 120.609 119.445 1.164 RESID 14 (H): HA 4.717 4.717 4.835 -0.118 RESID 14 (H): C 175.954 175.954 174.235 1.719 RESID 14 (H): CA 54.895 54.895 54.494 0.401 RESID 14 (H): CB 29.829 29.829 31.195 -1.365 RESID 14 (H): H 8.013 8.013 7.743 0.270 RESID 15 (C): N 119.563 119.563 119.861 -0.298 RESID 15 (C): HA 5.127 5.127 4.702 0.425 RESID 15 (C): C 176.395 176.395 176.477 -0.082 RESID 15 (C): CA 55.568 55.568 59.036 -3.468 RESID 15 (C): CB 40.338 40.338 26.738 13.600 RESID 15 (C): H 9.081 9.081 8.715 0.366 RESID 16 (C): N 121.881 121.881 122.516 -0.635 RESID 16 (C): HA 4.522 4.522 4.456 0.066 RESID 16 (C): C 172.736 172.736 176.029 -3.293 RESID 16 (C): CA 54.177 54.177 59.874 -5.697 RESID 16 (C): CB 40.089 40.089 27.875 12.213 RESID 16 (C): H 9.281 9.281 8.740 0.541 RESID 17 (S): N 113.412 113.412 118.087 -4.675 RESID 17 (S): HA 4.172 4.172 4.215 -0.043 RESID 17 (S): C 175.157 175.157 175.867 -0.710 RESID 17 (S): CA 60.333 60.333 60.038 0.294 RESID 17 (S): CB 63.147 63.147 63.510 -0.363 RESID 17 (S): H 8.285 8.285 8.823 -0.538 RESID 18 (G): N 113.633 113.633 113.340 0.293 RESID 18 (G): C 173.845 173.845 173.497 0.348 RESID 18 (G): CA 44.973 44.973 45.092 -0.119 RESID 18 (G): H 8.859 8.859 8.605 0.254 RESID 19 (L): N 120.281 120.281 119.361 0.920 RESID 19 (L): HA 4.835 4.835 5.086 -0.251 RESID 19 (L): C 175.853 175.853 176.056 -0.203 RESID 19 (L): CA 53.244 53.244 53.574 -0.330 RESID 19 (L): CB 44.962 44.962 45.389 -0.427 RESID 19 (L): H 7.740 7.740 7.736 0.004 RESID 20 (T): N 115.828 115.828 115.146 0.682 RESID 20 (T): HA 4.466 4.466 4.598 -0.132 RESID 20 (T): C 172.641 172.641 173.266 -0.625 RESID 20 (T): CA 61.354 61.354 61.302 0.052 RESID 20 (T): CB 71.582 71.582 71.863 -0.281 RESID 20 (T): H 9.200 9.200 8.582 0.618 RESID 21 (C): N 126.487 126.487 126.850 -0.363 RESID 21 (C): HA 4.649 4.649 4.336 0.313 RESID 21 (C): C 173.243 173.243 174.896 -1.653 RESID 21 (C): CA 55.419 55.419 59.155 -3.736 RESID 21 (C): CB 38.426 38.426 25.113 13.313 RESID 21 (C): H 9.090 9.090 8.770 0.320 RESID 22 (K): N 131.945 131.945 127.323 4.622 RESID 22 (K): HA 4.690 4.690 4.574 0.116 RESID 22 (K): C 176.568 176.568 174.970 1.598 RESID 22 (K): CA 55.210 55.210 55.035 0.175 RESID 22 (K): CB 34.223 34.223 34.825 -0.602 RESID 22 (K): H 8.597 8.597 8.016 0.581 RESID 23 (C): N 125.050 125.050 120.154 4.896 RESID 23 (C): HA 5.535 5.535 5.098 0.437 RESID 23 (C): C 174.228 174.228 174.775 -0.547 RESID 23 (C): CA 55.640 55.640 58.240 -2.600 RESID 23 (C): CB 46.201 46.201 28.712 17.489 RESID 23 (C): H 9.120 9.120 8.709 0.411 RESID 24 (K): N 126.053 126.053 126.335 -0.282 RESID 24 (K): HA 4.431 4.431 4.509 -0.078 RESID 24 (K): C 176.675 176.675 177.378 -0.703 RESID 24 (K): CA 55.898 55.898 55.688 0.210 RESID 24 (K): CB 33.498 33.498 32.506 0.992 RESID 24 (K): H 8.648 8.648 8.750 -0.102 RESID 25 (G): N 117.994 117.994 116.085 1.909 RESID 25 (G): C 175.184 175.184 174.881 0.303 RESID 25 (G): CA 46.929 46.929 45.885 1.044 RESID 25 (G): H 9.088 9.088 8.641 0.447 RESID 26 (S): N 120.829 120.829 119.510 1.319 RESID 26 (S): HA 4.450 4.450 4.575 -0.125 RESID 26 (S): C 174.020 174.020 173.536 0.484 RESID 26 (S): CA 58.716 58.716 57.877 0.839 RESID 26 (S): CB 63.592 63.592 63.247 0.345 RESID 26 (S): H 8.861 8.861 8.407 0.454 RESID 27 (S): N 116.445 116.445 117.058 -0.613 RESID 27 (S): HA 4.776 4.776 4.609 0.167 RESID 27 (S): C 173.631 173.631 172.386 1.245 RESID 27 (S): CA 57.139 57.139 57.502 -0.363 RESID 27 (S): CB 63.868 63.868 65.112 -1.244 RESID 27 (S): H 7.768 7.768 7.443 0.325 RESID 28 (C): N 127.587 127.587 122.663 4.924 RESID 28 (C): HA 5.358 5.358 5.029 0.329 RESID 28 (C): C 174.356 174.356 173.477 0.879 RESID 28 (C): CA 55.348 55.348 58.181 -2.833 RESID 28 (C): CB 46.564 46.564 28.096 18.468 RESID 28 (C): H 8.526 8.526 8.844 -0.318 RESID 29 (V): N 121.407 121.407 122.771 -1.364 RESID 29 (V): HA 4.695 4.695 4.463 0.232 RESID 29 (V): C 175.385 175.385 174.502 0.883 RESID 29 (V): CA 60.263 60.263 60.541 -0.278 RESID 29 (V): CB 37.251 37.251 37.169 0.082 RESID 29 (V): H 8.506 8.506 7.919 0.587 RESID 30 (C): N 122.386 122.386 123.726 -1.340 RESID 30 (C): HA 5.017 5.017 4.492 0.525 RESID 30 (C): C 175.349 175.349 174.736 0.613 RESID 30 (C): CA 55.851 55.851 59.314 -3.463 RESID 30 (C): CB 40.564 40.564 25.869 14.695 RESID 30 (C): H 8.074 8.074 8.795 -0.721 RESID 31 (R): N 124.994 124.994 123.147 1.847 RESID 31 (R): HA 4.734 4.734 4.665 0.069 RESID 31 (R): C 174.392 174.392 175.373 -0.981 RESID 31 (R): CA 54.271 54.271 53.572 0.699 RESID 31 (R): CB 34.450 34.450 33.582 0.868 RESID 31 (R): H 9.523 9.523 8.173 1.350 N HA C CA CB H RESID 3 (C): -1.361 0.146 -0.793 -2.683 12.705 0.376 RESID 4 (A): 0.751 -0.117 -1.818 0.602 0.318 0.574 RESID 5 (E): 0.242 -0.325 -1.597 0.603 -1.306 -0.874 RESID 6 (K): -3.158 -0.275 0.343 0.923 0.101 -0.340 RESID 7 (G): -1.840 ----- -1.418 0.188 ----- 0.797 RESID 8 (I): -1.695 0.309 -0.125 -2.273 -0.984 0.158 RESID 9 (K): -2.164 0.681 1.187 0.175 0.552 -0.064 RESID 10 (C): -4.237 0.338 -0.932 -2.723 14.926 -0.676 RESID 11 (H): -2.055 -0.142 0.626 1.467 -0.903 -0.328 RESID 12 (N): -1.120 -0.101 -0.702 -0.567 -0.776 -0.579 RESID 13 (I): -2.218 0.118 -1.548 -0.685 0.733 -0.565 RESID 14 (H): 1.164 -0.118 1.719 0.401 -1.365 0.270 RESID 15 (C): -0.298 0.425 -0.082 -3.468 13.600 0.366 RESID 16 (C): -0.635 0.066 -3.293 -5.697 12.213 0.541 RESID 17 (S): -4.675 -0.043 -0.710 0.294 -0.363 -0.538 RESID 18 (G): 0.293 ----- 0.348 -0.119 ----- 0.254 RESID 19 (L): 0.920 -0.251 -0.203 -0.330 -0.427 0.004 RESID 20 (T): 0.682 -0.132 -0.625 0.052 -0.281 0.618 RESID 21 (C): -0.363 0.313 -1.653 -3.736 13.313 0.320 RESID 22 (K): 4.622 0.116 1.598 0.175 -0.602 0.581 RESID 23 (C): 4.896 0.437 -0.547 -2.600 17.489 0.411 RESID 24 (K): -0.282 -0.078 -0.703 0.210 0.992 -0.102 RESID 25 (G): 1.909 ----- 0.303 1.044 ----- 0.447 RESID 26 (S): 1.319 -0.125 0.484 0.839 0.345 0.454 RESID 27 (S): -0.613 0.167 1.245 -0.363 -1.244 0.325 RESID 28 (C): 4.924 0.329 0.879 -2.833 18.468 -0.318 RESID 29 (V): -1.364 0.232 0.883 -0.278 0.082 0.587 RESID 30 (C): -1.340 0.525 0.613 -3.463 14.695 -0.721 RESID 31 (R): 1.847 0.069 -0.981 0.699 0.868 1.350 DATA CS_STAT_INFO N RMS: 2.345 ppm Count: 29 Average Difference: 0.202 +/- 2.378 ppm DATA CS_STAT_INFO HA RMS: 0.298 ppm Count: 33 Average Difference: -0.121 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 1.153 ppm Count: 30 Average Difference: 0.255 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.940 ppm Count: 30 Average Difference: 0.784 +/- 1.805 ppm DATA CS_STAT_INFO CB RMS: 8.099 ppm Count: 27 Average Difference: -4.147 +/- 7.089 ppm DATA CS_STAT_INFO HN RMS: 0.538 ppm Count: 29 Average Difference: -0.115 +/- 0.535 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.822 -0.159 RESID 2 (Y): C 174.244 174.244 173.732 0.512 RESID 2 (Y): CA 58.213 58.213 57.774 0.439 RESID 2 (Y): CB 38.908 38.908 40.191 -1.282 RESID 3 (C): N 117.243 117.243 118.036 -0.793 RESID 3 (C): HA 4.654 4.654 4.582 0.072 RESID 3 (C): C 171.612 171.612 172.498 -0.886 RESID 3 (C): CA 53.192 53.192 55.850 -2.658 RESID 3 (C): CB 43.550 43.550 30.891 12.659 RESID 3 (C): H 7.731 7.731 7.620 0.111 RESID 4 (A): N 124.308 124.308 122.933 1.375 RESID 4 (A): HA 4.350 4.350 4.272 0.078 RESID 4 (A): C 174.551 174.551 175.650 -1.099 RESID 4 (A): CA 51.686 51.686 51.094 0.592 RESID 4 (A): CB 20.708 20.708 19.753 0.955 RESID 4 (A): H 8.741 8.741 8.237 0.504 RESID 5 (E): N 122.139 122.139 119.377 2.762 RESID 5 (E): HA 4.059 4.059 4.467 -0.408 RESID 5 (E): C 174.552 174.552 176.838 -2.286 RESID 5 (E): CA 55.118 55.118 54.082 1.036 RESID 5 (E): CB 30.822 30.822 32.442 -1.620 RESID 5 (E): H 7.485 7.485 8.569 -1.084 RESID 6 (K): N 118.547 118.547 120.725 -2.178 RESID 6 (K): HA 3.579 3.579 3.738 -0.159 RESID 6 (K): C 177.718 177.718 177.469 0.249 RESID 6 (K): CA 58.722 58.722 58.339 0.383 RESID 6 (K): CB 32.151 32.151 31.953 0.198 RESID 6 (K): H 8.305 8.305 8.564 -0.259 RESID 7 (G): N 112.594 112.594 114.290 -1.696 RESID 7 (G): C 173.076 173.076 174.616 -1.540 RESID 7 (G): CA 45.337 45.337 45.158 0.179 RESID 7 (G): H 9.325 9.325 8.493 0.832 RESID 8 (I): N 123.445 123.445 125.189 -1.744 RESID 8 (I): HA 4.273 4.273 3.943 0.330 RESID 8 (I): C 175.536 175.536 175.593 -0.057 RESID 8 (I): CA 57.706 57.706 60.043 -2.337 RESID 8 (I): CB 35.159 35.159 36.184 -1.025 RESID 8 (I): H 7.891 7.891 7.838 0.053 RESID 9 (K): N 124.612 124.612 127.160 -2.548 RESID 9 (K): HA 4.893 4.893 4.298 0.595 RESID 9 (K): C 177.569 177.569 176.630 0.939 RESID 9 (K): CA 57.835 57.835 57.374 0.461 RESID 9 (K): CB 33.578 33.578 32.622 0.956 RESID 9 (K): H 8.048 8.048 8.109 -0.061 RESID 10 (C): N 113.935 113.935 121.759 -7.824 RESID 10 (C): HA 5.239 5.239 4.921 0.318 RESID 10 (C): C 173.923 173.923 174.929 -1.006 RESID 10 (C): CA 55.007 55.007 57.139 -2.132 RESID 10 (C): CB 44.349 44.349 29.491 14.858 RESID 10 (C): H 7.932 7.932 8.324 -0.392 RESID 11 (H): N 119.702 119.702 122.578 -2.876 RESID 11 (H): HA 4.377 4.377 4.426 -0.049 RESID 11 (H): C 176.326 176.326 175.592 0.734 RESID 11 (H): CA 58.730 58.730 58.119 0.611 RESID 11 (H): CB 29.516 29.516 30.744 -1.228 RESID 11 (H): H 8.308 8.308 8.908 -0.600 RESID 12 (N): N 115.611 115.611 114.496 1.115 RESID 12 (N): HA 4.695 4.695 4.770 -0.075 RESID 12 (N): C 173.674 173.674 174.380 -0.706 RESID 12 (N): CA 52.527 52.527 52.854 -0.327 RESID 12 (N): CB 38.942 38.942 38.466 0.476 RESID 12 (N): H 7.848 7.848 8.419 -0.571 RESID 13 (I): N 118.184 118.184 120.651 -2.467 RESID 13 (I): HA 4.261 4.261 4.348 -0.087 RESID 13 (I): C 172.744 172.744 174.382 -1.638 RESID 13 (I): CA 59.618 59.618 60.572 -0.954 RESID 13 (I): CB 40.504 40.504 39.914 0.590 RESID 13 (I): H 7.054 7.054 7.618 -0.564 RESID 14 (H): N 120.609 120.609 119.910 0.699 RESID 14 (H): HA 4.717 4.717 4.868 -0.151 RESID 14 (H): C 175.954 175.954 174.560 1.394 RESID 14 (H): CA 54.895 54.895 54.417 0.478 RESID 14 (H): CB 29.829 29.829 31.052 -1.223 RESID 14 (H): H 8.013 8.013 8.018 -0.005 RESID 15 (C): N 119.563 119.563 119.558 0.005 RESID 15 (C): HA 5.127 5.127 4.627 0.500 RESID 15 (C): C 176.395 176.395 175.922 0.473 RESID 15 (C): CA 55.568 55.568 59.054 -3.486 RESID 15 (C): CB 40.338 40.338 26.763 13.575 RESID 15 (C): H 9.081 9.081 8.576 0.505 RESID 16 (C): N 121.881 121.881 121.815 0.066 RESID 16 (C): HA 4.522 4.522 4.360 0.162 RESID 16 (C): C 172.736 172.736 175.798 -3.062 RESID 16 (C): CA 54.177 54.177 59.684 -5.507 RESID 16 (C): CB 40.089 40.089 27.719 12.370 RESID 16 (C): H 9.281 9.281 8.759 0.522 RESID 17 (S): N 113.412 113.412 118.497 -5.085 RESID 17 (S): HA 4.172 4.172 4.293 -0.121 RESID 17 (S): C 175.157 175.157 175.874 -0.717 RESID 17 (S): CA 60.333 60.333 59.978 0.355 RESID 17 (S): CB 63.147 63.147 63.618 -0.471 RESID 17 (S): H 8.285 8.285 8.749 -0.464 RESID 18 (G): N 113.633 113.633 111.441 2.192 RESID 18 (G): C 173.845 173.845 173.572 0.273 RESID 18 (G): CA 44.973 44.973 44.992 -0.019 RESID 18 (G): H 8.859 8.859 8.613 0.246 RESID 19 (L): N 120.281 120.281 120.590 -0.309 RESID 19 (L): HA 4.835 4.835 4.580 0.255 RESID 19 (L): C 175.853 175.853 175.565 0.288 RESID 19 (L): CA 53.244 53.244 53.835 -0.591 RESID 19 (L): CB 44.962 44.962 44.273 0.689 RESID 19 (L): H 7.740 7.740 7.677 0.063 RESID 20 (T): N 115.828 115.828 115.923 -0.095 RESID 20 (T): HA 4.466 4.466 4.635 -0.169 RESID 20 (T): C 172.641 172.641 173.535 -0.894 RESID 20 (T): CA 61.354 61.354 61.300 0.054 RESID 20 (T): CB 71.582 71.582 71.651 -0.069 RESID 20 (T): H 9.200 9.200 8.347 0.853 RESID 21 (C): N 126.487 126.487 127.865 -1.378 RESID 21 (C): HA 4.649 4.649 4.422 0.227 RESID 21 (C): C 173.243 173.243 174.969 -1.726 RESID 21 (C): CA 55.419 55.419 59.048 -3.629 RESID 21 (C): CB 38.426 38.426 25.382 13.044 RESID 21 (C): H 9.090 9.090 8.884 0.206 RESID 22 (K): N 131.945 131.945 127.014 4.931 RESID 22 (K): HA 4.690 4.690 4.456 0.234 RESID 22 (K): C 176.568 176.568 175.146 1.422 RESID 22 (K): CA 55.210 55.210 55.783 -0.574 RESID 22 (K): CB 34.223 34.223 34.461 -0.238 RESID 22 (K): H 8.597 8.597 8.062 0.535 RESID 23 (C): N 125.050 125.050 120.267 4.783 RESID 23 (C): HA 5.535 5.535 5.089 0.446 RESID 23 (C): C 174.228 174.228 174.627 -0.399 RESID 23 (C): CA 55.640 55.640 58.239 -2.599 RESID 23 (C): CB 46.201 46.201 28.885 17.316 RESID 23 (C): H 9.120 9.120 8.611 0.509 RESID 24 (K): N 126.053 126.053 126.662 -0.609 RESID 24 (K): HA 4.431 4.431 4.486 -0.055 RESID 24 (K): C 176.675 176.675 177.218 -0.543 RESID 24 (K): CA 55.898 55.898 55.413 0.485 RESID 24 (K): CB 33.498 33.498 32.515 0.983 RESID 24 (K): H 8.648 8.648 8.704 -0.056 RESID 25 (G): N 117.994 117.994 115.129 2.865 RESID 25 (G): C 175.184 175.184 175.030 0.154 RESID 25 (G): CA 46.929 46.929 45.572 1.357 RESID 25 (G): H 9.088 9.088 8.758 0.330 RESID 26 (S): N 120.829 120.829 117.842 2.987 RESID 26 (S): HA 4.450 4.450 4.529 -0.079 RESID 26 (S): C 174.020 174.020 173.240 0.780 RESID 26 (S): CA 58.716 58.716 57.696 1.020 RESID 26 (S): CB 63.592 63.592 63.766 -0.174 RESID 26 (S): H 8.861 8.861 8.426 0.435 RESID 27 (S): N 116.445 116.445 118.122 -1.677 RESID 27 (S): HA 4.776 4.776 4.592 0.184 RESID 27 (S): C 173.631 173.631 172.390 1.241 RESID 27 (S): CA 57.139 57.139 57.330 -0.191 RESID 27 (S): CB 63.868 63.868 65.124 -1.256 RESID 27 (S): H 7.768 7.768 7.521 0.247 RESID 28 (C): N 127.587 127.587 122.569 5.018 RESID 28 (C): HA 5.358 5.358 5.092 0.266 RESID 28 (C): C 174.356 174.356 173.258 1.098 RESID 28 (C): CA 55.348 55.348 58.278 -2.930 RESID 28 (C): CB 46.564 46.564 28.384 18.180 RESID 28 (C): H 8.526 8.526 8.779 -0.253 RESID 29 (V): N 121.407 121.407 122.796 -1.389 RESID 29 (V): HA 4.695 4.695 4.441 0.254 RESID 29 (V): C 175.385 175.385 174.529 0.856 RESID 29 (V): CA 60.263 60.263 60.692 -0.429 RESID 29 (V): CB 37.251 37.251 36.664 0.586 RESID 29 (V): H 8.506 8.506 8.286 0.220 RESID 30 (C): N 122.386 122.386 123.823 -1.437 RESID 30 (C): HA 5.017 5.017 4.664 0.353 RESID 30 (C): C 175.349 175.349 174.790 0.559 RESID 30 (C): CA 55.851 55.851 59.253 -3.402 RESID 30 (C): CB 40.564 40.564 26.008 14.556 RESID 30 (C): H 8.074 8.074 8.942 -0.868 RESID 31 (R): N 124.994 124.994 122.986 2.008 RESID 31 (R): HA 4.734 4.734 4.713 0.021 RESID 31 (R): C 174.392 174.392 175.527 -1.135 RESID 31 (R): CA 54.271 54.271 53.745 0.526 RESID 31 (R): CB 34.450 34.450 33.562 0.888 RESID 31 (R): H 9.523 9.523 8.519 1.004 N HA C CA CB H RESID 3 (C): -0.793 0.072 -0.886 -2.658 12.659 0.111 RESID 4 (A): 1.375 0.078 -1.099 0.592 0.955 0.504 RESID 5 (E): 2.762 -0.408 -2.286 1.036 -1.620 -1.084 RESID 6 (K): -2.178 -0.159 0.249 0.383 0.198 -0.259 RESID 7 (G): -1.696 ----- -1.540 0.179 ----- 0.832 RESID 8 (I): -1.744 0.330 -0.057 -2.337 -1.025 0.053 RESID 9 (K): -2.548 0.595 0.939 0.461 0.956 -0.061 RESID 10 (C): -7.824 0.318 -1.006 -2.132 14.858 -0.392 RESID 11 (H): -2.876 -0.049 0.734 0.611 -1.228 -0.600 RESID 12 (N): 1.115 -0.075 -0.706 -0.327 0.476 -0.571 RESID 13 (I): -2.467 -0.087 -1.638 -0.954 0.590 -0.564 RESID 14 (H): 0.699 -0.151 1.394 0.478 -1.223 -0.005 RESID 15 (C): 0.005 0.500 0.473 -3.486 13.575 0.505 RESID 16 (C): 0.066 0.162 -3.062 -5.507 12.370 0.522 RESID 17 (S): -5.085 -0.121 -0.717 0.355 -0.471 -0.464 RESID 18 (G): 2.192 ----- 0.273 -0.019 ----- 0.246 RESID 19 (L): -0.309 0.255 0.288 -0.591 0.689 0.063 RESID 20 (T): -0.095 -0.169 -0.894 0.054 -0.069 0.853 RESID 21 (C): -1.378 0.227 -1.726 -3.629 13.044 0.206 RESID 22 (K): 4.931 0.234 1.422 -0.574 -0.238 0.535 RESID 23 (C): 4.783 0.446 -0.399 -2.599 17.316 0.509 RESID 24 (K): -0.609 -0.055 -0.543 0.485 0.983 -0.056 RESID 25 (G): 2.865 ----- 0.154 1.357 ----- 0.330 RESID 26 (S): 2.987 -0.079 0.780 1.020 -0.174 0.435 RESID 27 (S): -1.677 0.184 1.241 -0.191 -1.256 0.247 RESID 28 (C): 5.018 0.266 1.098 -2.930 18.180 -0.253 RESID 29 (V): -1.389 0.254 0.856 -0.429 0.586 0.220 RESID 30 (C): -1.437 0.353 0.559 -3.402 14.556 -0.868 RESID 31 (R): 2.008 0.021 -1.135 0.526 0.888 1.004 DATA CS_STAT_INFO N RMS: 2.865 ppm Count: 29 Average Difference: 0.114 +/- 2.913 ppm DATA CS_STAT_INFO HA RMS: 0.288 ppm Count: 33 Average Difference: -0.128 +/- 0.262 ppm DATA CS_STAT_INFO C RMS: 1.151 ppm Count: 30 Average Difference: 0.224 +/- 1.148 ppm DATA CS_STAT_INFO CA RMS: 1.895 ppm Count: 30 Average Difference: 0.793 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 8.041 ppm Count: 27 Average Difference: -4.233 +/- 6.967 ppm DATA CS_STAT_INFO HN RMS: 0.516 ppm Count: 29 Average Difference: -0.069 +/- 0.520 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.912 -0.249 RESID 2 (Y): C 174.244 174.244 174.428 -0.184 RESID 2 (Y): CA 58.213 58.213 57.082 1.131 RESID 2 (Y): CB 38.908 38.908 39.757 -0.849 RESID 3 (C): N 117.243 117.243 117.729 -0.486 RESID 3 (C): HA 4.654 4.654 4.862 -0.208 RESID 3 (C): C 171.612 171.612 173.523 -1.911 RESID 3 (C): CA 53.192 53.192 56.433 -3.241 RESID 3 (C): CB 43.550 43.550 31.407 12.143 RESID 3 (C): H 7.731 7.731 8.365 -0.634 RESID 4 (A): N 124.308 124.308 123.394 0.914 RESID 4 (A): HA 4.350 4.350 4.623 -0.273 RESID 4 (A): C 174.551 174.551 176.079 -1.528 RESID 4 (A): CA 51.686 51.686 51.278 0.408 RESID 4 (A): CB 20.708 20.708 20.690 0.018 RESID 4 (A): H 8.741 8.741 8.331 0.410 RESID 5 (E): N 122.139 122.139 120.141 1.998 RESID 5 (E): HA 4.059 4.059 4.488 -0.429 RESID 5 (E): C 174.552 174.552 176.307 -1.755 RESID 5 (E): CA 55.118 55.118 54.259 0.859 RESID 5 (E): CB 30.822 30.822 32.780 -1.958 RESID 5 (E): H 7.485 7.485 8.566 -1.081 RESID 6 (K): N 118.547 118.547 120.903 -2.356 RESID 6 (K): HA 3.579 3.579 3.831 -0.252 RESID 6 (K): C 177.718 177.718 177.512 0.206 RESID 6 (K): CA 58.722 58.722 58.233 0.489 RESID 6 (K): CB 32.151 32.151 31.783 0.368 RESID 6 (K): H 8.305 8.305 8.566 -0.261 RESID 7 (G): N 112.594 112.594 114.087 -1.493 RESID 7 (G): C 173.076 173.076 174.558 -1.482 RESID 7 (G): CA 45.337 45.337 45.144 0.193 RESID 7 (G): H 9.325 9.325 8.505 0.820 RESID 8 (I): N 123.445 123.445 125.160 -1.715 RESID 8 (I): HA 4.273 4.273 3.940 0.333 RESID 8 (I): C 175.536 175.536 175.595 -0.059 RESID 8 (I): CA 57.706 57.706 60.114 -2.408 RESID 8 (I): CB 35.159 35.159 36.229 -1.070 RESID 8 (I): H 7.891 7.891 7.850 0.041 RESID 9 (K): N 124.612 124.612 127.169 -2.557 RESID 9 (K): HA 4.893 4.893 4.301 0.592 RESID 9 (K): C 177.569 177.569 176.575 0.994 RESID 9 (K): CA 57.835 57.835 57.362 0.473 RESID 9 (K): CB 33.578 33.578 32.645 0.933 RESID 9 (K): H 8.048 8.048 8.102 -0.054 RESID 10 (C): N 113.935 113.935 121.786 -7.851 RESID 10 (C): HA 5.239 5.239 4.796 0.443 RESID 10 (C): C 173.923 173.923 175.073 -1.150 RESID 10 (C): CA 55.007 55.007 57.051 -2.044 RESID 10 (C): CB 44.349 44.349 29.427 14.922 RESID 10 (C): H 7.932 7.932 8.336 -0.404 RESID 11 (H): N 119.702 119.702 122.232 -2.530 RESID 11 (H): HA 4.377 4.377 4.402 -0.025 RESID 11 (H): C 176.326 176.326 175.734 0.592 RESID 11 (H): CA 58.730 58.730 57.900 0.830 RESID 11 (H): CB 29.516 29.516 30.540 -1.024 RESID 11 (H): H 8.308 8.308 8.701 -0.393 RESID 12 (N): N 115.611 115.611 114.663 0.948 RESID 12 (N): HA 4.695 4.695 4.774 -0.079 RESID 12 (N): C 173.674 173.674 174.385 -0.711 RESID 12 (N): CA 52.527 52.527 52.863 -0.336 RESID 12 (N): CB 38.942 38.942 38.395 0.547 RESID 12 (N): H 7.848 7.848 8.377 -0.529 RESID 13 (I): N 118.184 118.184 119.869 -1.685 RESID 13 (I): HA 4.261 4.261 4.252 0.009 RESID 13 (I): C 172.744 172.744 174.216 -1.472 RESID 13 (I): CA 59.618 59.618 60.575 -0.957 RESID 13 (I): CB 40.504 40.504 39.920 0.584 RESID 13 (I): H 7.054 7.054 7.569 -0.515 RESID 14 (H): N 120.609 120.609 121.750 -1.141 RESID 14 (H): HA 4.717 4.717 4.755 -0.038 RESID 14 (H): C 175.954 175.954 174.751 1.203 RESID 14 (H): CA 54.895 54.895 55.366 -0.471 RESID 14 (H): CB 29.829 29.829 32.554 -2.725 RESID 14 (H): H 8.013 8.013 8.383 -0.370 RESID 15 (C): N 119.563 119.563 119.559 0.004 RESID 15 (C): HA 5.127 5.127 4.779 0.348 RESID 15 (C): C 176.395 176.395 175.843 0.552 RESID 15 (C): CA 55.568 55.568 58.730 -3.162 RESID 15 (C): CB 40.338 40.338 27.009 13.329 RESID 15 (C): H 9.081 9.081 8.617 0.464 RESID 16 (C): N 121.881 121.881 122.019 -0.138 RESID 16 (C): HA 4.522 4.522 4.405 0.117 RESID 16 (C): C 172.736 172.736 175.781 -3.045 RESID 16 (C): CA 54.177 54.177 59.715 -5.538 RESID 16 (C): CB 40.089 40.089 27.700 12.389 RESID 16 (C): H 9.281 9.281 8.872 0.409 RESID 17 (S): N 113.412 113.412 118.317 -4.905 RESID 17 (S): HA 4.172 4.172 4.262 -0.090 RESID 17 (S): C 175.157 175.157 175.878 -0.721 RESID 17 (S): CA 60.333 60.333 59.941 0.392 RESID 17 (S): CB 63.147 63.147 63.667 -0.520 RESID 17 (S): H 8.285 8.285 8.739 -0.454 RESID 18 (G): N 113.633 113.633 111.478 2.155 RESID 18 (G): C 173.845 173.845 173.668 0.177 RESID 18 (G): CA 44.973 44.973 44.928 0.045 RESID 18 (G): H 8.859 8.859 8.589 0.270 RESID 19 (L): N 120.281 120.281 120.745 -0.464 RESID 19 (L): HA 4.835 4.835 4.794 0.041 RESID 19 (L): C 175.853 175.853 175.593 0.260 RESID 19 (L): CA 53.244 53.244 53.399 -0.155 RESID 19 (L): CB 44.962 44.962 44.326 0.636 RESID 19 (L): H 7.740 7.740 7.646 0.094 RESID 20 (T): N 115.828 115.828 115.192 0.636 RESID 20 (T): HA 4.466 4.466 4.551 -0.085 RESID 20 (T): C 172.641 172.641 173.269 -0.628 RESID 20 (T): CA 61.354 61.354 61.495 -0.141 RESID 20 (T): CB 71.582 71.582 71.610 -0.028 RESID 20 (T): H 9.200 9.200 7.957 1.243 RESID 21 (C): N 126.487 126.487 128.033 -1.546 RESID 21 (C): HA 4.649 4.649 4.349 0.300 RESID 21 (C): C 173.243 173.243 174.875 -1.632 RESID 21 (C): CA 55.419 55.419 58.828 -3.409 RESID 21 (C): CB 38.426 38.426 24.880 13.546 RESID 21 (C): H 9.090 9.090 8.793 0.297 RESID 22 (K): N 131.945 131.945 127.205 4.740 RESID 22 (K): HA 4.690 4.690 4.475 0.215 RESID 22 (K): C 176.568 176.568 175.009 1.559 RESID 22 (K): CA 55.210 55.210 55.476 -0.266 RESID 22 (K): CB 34.223 34.223 34.645 -0.422 RESID 22 (K): H 8.597 8.597 7.962 0.635 RESID 23 (C): N 125.050 125.050 119.819 5.231 RESID 23 (C): HA 5.535 5.535 5.067 0.468 RESID 23 (C): C 174.228 174.228 174.677 -0.449 RESID 23 (C): CA 55.640 55.640 57.984 -2.344 RESID 23 (C): CB 46.201 46.201 28.971 17.230 RESID 23 (C): H 9.120 9.120 8.636 0.484 RESID 24 (K): N 126.053 126.053 126.077 -0.024 RESID 24 (K): HA 4.431 4.431 4.524 -0.093 RESID 24 (K): C 176.675 176.675 177.368 -0.693 RESID 24 (K): CA 55.898 55.898 55.561 0.337 RESID 24 (K): CB 33.498 33.498 31.776 1.722 RESID 24 (K): H 8.648 8.648 8.843 -0.195 RESID 25 (G): N 117.994 117.994 115.531 2.463 RESID 25 (G): C 175.184 175.184 174.853 0.331 RESID 25 (G): CA 46.929 46.929 45.539 1.389 RESID 25 (G): H 9.088 9.088 8.624 0.464 RESID 26 (S): N 120.829 120.829 117.013 3.816 RESID 26 (S): HA 4.450 4.450 4.493 -0.043 RESID 26 (S): C 174.020 174.020 173.744 0.276 RESID 26 (S): CA 58.716 58.716 57.825 0.891 RESID 26 (S): CB 63.592 63.592 63.735 -0.143 RESID 26 (S): H 8.861 8.861 8.441 0.420 RESID 27 (S): N 116.445 116.445 117.797 -1.352 RESID 27 (S): HA 4.776 4.776 4.625 0.151 RESID 27 (S): C 173.631 173.631 172.595 1.036 RESID 27 (S): CA 57.139 57.139 57.500 -0.361 RESID 27 (S): CB 63.868 63.868 65.171 -1.303 RESID 27 (S): H 7.768 7.768 7.520 0.248 RESID 28 (C): N 127.587 127.587 122.831 4.756 RESID 28 (C): HA 5.358 5.358 5.085 0.273 RESID 28 (C): C 174.356 174.356 173.244 1.112 RESID 28 (C): CA 55.348 55.348 58.153 -2.805 RESID 28 (C): CB 46.564 46.564 28.554 18.010 RESID 28 (C): H 8.526 8.526 8.852 -0.326 RESID 29 (V): N 121.407 121.407 122.228 -0.821 RESID 29 (V): HA 4.695 4.695 4.494 0.201 RESID 29 (V): C 175.385 175.385 174.424 0.961 RESID 29 (V): CA 60.263 60.263 60.428 -0.165 RESID 29 (V): CB 37.251 37.251 36.707 0.544 RESID 29 (V): H 8.506 8.506 8.295 0.211 RESID 30 (C): N 122.386 122.386 123.528 -1.142 RESID 30 (C): HA 5.017 5.017 4.575 0.442 RESID 30 (C): C 175.349 175.349 174.810 0.539 RESID 30 (C): CA 55.851 55.851 59.124 -3.273 RESID 30 (C): CB 40.564 40.564 25.935 14.629 RESID 30 (C): H 8.074 8.074 8.921 -0.847 RESID 31 (R): N 124.994 124.994 124.128 0.866 RESID 31 (R): HA 4.734 4.734 4.697 0.037 RESID 31 (R): C 174.392 174.392 175.280 -0.888 RESID 31 (R): CA 54.271 54.271 53.910 0.361 RESID 31 (R): CB 34.450 34.450 33.502 0.948 RESID 31 (R): H 9.523 9.523 8.332 1.191 N HA C CA CB H RESID 3 (C): -0.486 -0.208 -1.911 -3.241 12.143 -0.634 RESID 4 (A): 0.914 -0.273 -1.528 0.408 0.018 0.410 RESID 5 (E): 1.998 -0.429 -1.755 0.859 -1.958 -1.081 RESID 6 (K): -2.356 -0.252 0.206 0.489 0.368 -0.261 RESID 7 (G): -1.493 ----- -1.482 0.193 ----- 0.820 RESID 8 (I): -1.715 0.333 -0.059 -2.408 -1.070 0.041 RESID 9 (K): -2.557 0.592 0.994 0.473 0.933 -0.054 RESID 10 (C): -7.851 0.443 -1.150 -2.044 14.922 -0.404 RESID 11 (H): -2.530 -0.025 0.592 0.830 -1.024 -0.393 RESID 12 (N): 0.948 -0.079 -0.711 -0.336 0.547 -0.529 RESID 13 (I): -1.685 0.009 -1.472 -0.957 0.584 -0.515 RESID 14 (H): -1.141 -0.038 1.203 -0.471 -2.725 -0.370 RESID 15 (C): 0.004 0.348 0.552 -3.162 13.329 0.464 RESID 16 (C): -0.138 0.117 -3.045 -5.538 12.389 0.409 RESID 17 (S): -4.905 -0.090 -0.721 0.392 -0.520 -0.454 RESID 18 (G): 2.155 ----- 0.177 0.045 ----- 0.270 RESID 19 (L): -0.464 0.041 0.260 -0.155 0.636 0.094 RESID 20 (T): 0.636 -0.085 -0.628 -0.141 -0.028 1.243 RESID 21 (C): -1.546 0.300 -1.632 -3.409 13.546 0.297 RESID 22 (K): 4.740 0.215 1.559 -0.266 -0.422 0.635 RESID 23 (C): 5.231 0.468 -0.449 -2.344 17.230 0.484 RESID 24 (K): -0.024 -0.093 -0.693 0.337 1.722 -0.195 RESID 25 (G): 2.463 ----- 0.331 1.389 ----- 0.464 RESID 26 (S): 3.816 -0.043 0.276 0.891 -0.143 0.420 RESID 27 (S): -1.352 0.151 1.036 -0.361 -1.303 0.248 RESID 28 (C): 4.756 0.273 1.112 -2.805 18.010 -0.326 RESID 29 (V): -0.821 0.201 0.961 -0.165 0.544 0.211 RESID 30 (C): -1.142 0.442 0.539 -3.273 14.629 -0.847 RESID 31 (R): 0.866 0.037 -0.888 0.361 0.948 1.191 DATA CS_STAT_INFO N RMS: 2.784 ppm Count: 29 Average Difference: 0.127 +/- 2.830 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 33 Average Difference: -0.108 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 30 Average Difference: 0.284 +/- 1.123 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 30 Average Difference: 0.776 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 8.034 ppm Count: 27 Average Difference: -4.165 +/- 7.001 ppm DATA CS_STAT_INFO HN RMS: 0.563 ppm Count: 29 Average Difference: -0.056 +/- 0.570 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 5.044 -0.381 RESID 2 (Y): C 174.244 174.244 174.172 0.072 RESID 2 (Y): CA 58.213 58.213 56.886 1.327 RESID 2 (Y): CB 38.908 38.908 39.382 -0.474 RESID 3 (C): N 117.243 117.243 117.052 0.191 RESID 3 (C): HA 4.654 4.654 4.933 -0.279 RESID 3 (C): C 171.612 171.612 173.879 -2.267 RESID 3 (C): CA 53.192 53.192 56.222 -3.030 RESID 3 (C): CB 43.550 43.550 31.585 11.965 RESID 3 (C): H 7.731 7.731 8.392 -0.661 RESID 4 (A): N 124.308 124.308 123.718 0.590 RESID 4 (A): HA 4.350 4.350 4.645 -0.295 RESID 4 (A): C 174.551 174.551 176.128 -1.577 RESID 4 (A): CA 51.686 51.686 51.396 0.290 RESID 4 (A): CB 20.708 20.708 20.620 0.088 RESID 4 (A): H 8.741 8.741 8.403 0.338 RESID 5 (E): N 122.139 122.139 120.785 1.354 RESID 5 (E): HA 4.059 4.059 4.502 -0.443 RESID 5 (E): C 174.552 174.552 176.778 -2.226 RESID 5 (E): CA 55.118 55.118 54.169 0.949 RESID 5 (E): CB 30.822 30.822 32.777 -1.955 RESID 5 (E): H 7.485 7.485 8.602 -1.117 RESID 6 (K): N 118.547 118.547 120.910 -2.363 RESID 6 (K): HA 3.579 3.579 3.770 -0.191 RESID 6 (K): C 177.718 177.718 177.560 0.158 RESID 6 (K): CA 58.722 58.722 58.296 0.426 RESID 6 (K): CB 32.151 32.151 31.935 0.216 RESID 6 (K): H 8.305 8.305 8.597 -0.292 RESID 7 (G): N 112.594 112.594 114.154 -1.560 RESID 7 (G): C 173.076 173.076 174.622 -1.546 RESID 7 (G): CA 45.337 45.337 45.153 0.184 RESID 7 (G): H 9.325 9.325 8.524 0.801 RESID 8 (I): N 123.445 123.445 125.206 -1.761 RESID 8 (I): HA 4.273 4.273 3.960 0.313 RESID 8 (I): C 175.536 175.536 175.628 -0.092 RESID 8 (I): CA 57.706 57.706 60.120 -2.414 RESID 8 (I): CB 35.159 35.159 36.274 -1.115 RESID 8 (I): H 7.891 7.891 7.775 0.116 RESID 9 (K): N 124.612 124.612 127.148 -2.536 RESID 9 (K): HA 4.893 4.893 4.294 0.599 RESID 9 (K): C 177.569 177.569 176.597 0.972 RESID 9 (K): CA 57.835 57.835 57.371 0.464 RESID 9 (K): CB 33.578 33.578 32.657 0.921 RESID 9 (K): H 8.048 8.048 8.131 -0.083 RESID 10 (C): N 113.935 113.935 121.555 -7.620 RESID 10 (C): HA 5.239 5.239 4.945 0.294 RESID 10 (C): C 173.923 173.923 174.919 -0.996 RESID 10 (C): CA 55.007 55.007 57.058 -2.051 RESID 10 (C): CB 44.349 44.349 29.548 14.801 RESID 10 (C): H 7.932 7.932 8.378 -0.446 RESID 11 (H): N 119.702 119.702 122.662 -2.960 RESID 11 (H): HA 4.377 4.377 4.426 -0.049 RESID 11 (H): C 176.326 176.326 175.814 0.512 RESID 11 (H): CA 58.730 58.730 58.464 0.266 RESID 11 (H): CB 29.516 29.516 30.970 -1.454 RESID 11 (H): H 8.308 8.308 8.860 -0.552 RESID 12 (N): N 115.611 115.611 114.064 1.547 RESID 12 (N): HA 4.695 4.695 4.727 -0.032 RESID 12 (N): C 173.674 173.674 174.540 -0.866 RESID 12 (N): CA 52.527 52.527 53.127 -0.600 RESID 12 (N): CB 38.942 38.942 38.663 0.279 RESID 12 (N): H 7.848 7.848 8.350 -0.502 RESID 13 (I): N 118.184 118.184 119.872 -1.688 RESID 13 (I): HA 4.261 4.261 4.111 0.150 RESID 13 (I): C 172.744 172.744 174.322 -1.578 RESID 13 (I): CA 59.618 59.618 60.210 -0.592 RESID 13 (I): CB 40.504 40.504 39.830 0.674 RESID 13 (I): H 7.054 7.054 7.542 -0.488 RESID 14 (H): N 120.609 120.609 119.341 1.268 RESID 14 (H): HA 4.717 4.717 4.849 -0.132 RESID 14 (H): C 175.954 175.954 174.227 1.727 RESID 14 (H): CA 54.895 54.895 54.511 0.384 RESID 14 (H): CB 29.829 29.829 31.291 -1.462 RESID 14 (H): H 8.013 8.013 7.708 0.305 RESID 15 (C): N 119.563 119.563 119.596 -0.033 RESID 15 (C): HA 5.127 5.127 4.873 0.254 RESID 15 (C): C 176.395 176.395 176.228 0.167 RESID 15 (C): CA 55.568 55.568 58.947 -3.379 RESID 15 (C): CB 40.338 40.338 27.020 13.318 RESID 15 (C): H 9.081 9.081 8.696 0.385 RESID 16 (C): N 121.881 121.881 122.295 -0.414 RESID 16 (C): HA 4.522 4.522 4.506 0.016 RESID 16 (C): C 172.736 172.736 176.149 -3.413 RESID 16 (C): CA 54.177 54.177 59.663 -5.486 RESID 16 (C): CB 40.089 40.089 27.999 12.090 RESID 16 (C): H 9.281 9.281 8.794 0.487 RESID 17 (S): N 113.412 113.412 118.284 -4.872 RESID 17 (S): HA 4.172 4.172 4.205 -0.033 RESID 17 (S): C 175.157 175.157 175.893 -0.736 RESID 17 (S): CA 60.333 60.333 60.052 0.281 RESID 17 (S): CB 63.147 63.147 63.446 -0.299 RESID 17 (S): H 8.285 8.285 8.800 -0.515 RESID 18 (G): N 113.633 113.633 113.575 0.058 RESID 18 (G): C 173.845 173.845 173.688 0.157 RESID 18 (G): CA 44.973 44.973 45.020 -0.047 RESID 18 (G): H 8.859 8.859 8.594 0.265 RESID 19 (L): N 120.281 120.281 121.002 -0.721 RESID 19 (L): HA 4.835 4.835 4.782 0.053 RESID 19 (L): C 175.853 175.853 175.737 0.116 RESID 19 (L): CA 53.244 53.244 53.587 -0.343 RESID 19 (L): CB 44.962 44.962 44.284 0.678 RESID 19 (L): H 7.740 7.740 7.737 0.003 RESID 20 (T): N 115.828 115.828 115.050 0.778 RESID 20 (T): HA 4.466 4.466 4.593 -0.127 RESID 20 (T): C 172.641 172.641 173.181 -0.540 RESID 20 (T): CA 61.354 61.354 61.164 0.190 RESID 20 (T): CB 71.582 71.582 71.602 -0.020 RESID 20 (T): H 9.200 9.200 7.937 1.263 RESID 21 (C): N 126.487 126.487 127.242 -0.755 RESID 21 (C): HA 4.649 4.649 4.463 0.186 RESID 21 (C): C 173.243 173.243 174.993 -1.750 RESID 21 (C): CA 55.419 55.419 58.748 -3.329 RESID 21 (C): CB 38.426 38.426 25.225 13.201 RESID 21 (C): H 9.090 9.090 8.859 0.231 RESID 22 (K): N 131.945 131.945 127.215 4.730 RESID 22 (K): HA 4.690 4.690 4.488 0.202 RESID 22 (K): C 176.568 176.568 175.157 1.411 RESID 22 (K): CA 55.210 55.210 55.181 0.029 RESID 22 (K): CB 34.223 34.223 34.158 0.065 RESID 22 (K): H 8.597 8.597 8.054 0.543 RESID 23 (C): N 125.050 125.050 120.189 4.861 RESID 23 (C): HA 5.535 5.535 5.040 0.495 RESID 23 (C): C 174.228 174.228 174.696 -0.468 RESID 23 (C): CA 55.640 55.640 58.215 -2.575 RESID 23 (C): CB 46.201 46.201 29.308 16.893 RESID 23 (C): H 9.120 9.120 8.595 0.525 RESID 24 (K): N 126.053 126.053 126.303 -0.250 RESID 24 (K): HA 4.431 4.431 4.533 -0.102 RESID 24 (K): C 176.675 176.675 177.302 -0.627 RESID 24 (K): CA 55.898 55.898 55.163 0.735 RESID 24 (K): CB 33.498 33.498 32.057 1.441 RESID 24 (K): H 8.648 8.648 8.727 -0.079 RESID 25 (G): N 117.994 117.994 115.058 2.936 RESID 25 (G): C 175.184 175.184 175.233 -0.049 RESID 25 (G): CA 46.929 46.929 45.565 1.364 RESID 25 (G): H 9.088 9.088 8.724 0.364 RESID 26 (S): N 120.829 120.829 118.252 2.577 RESID 26 (S): HA 4.450 4.450 4.544 -0.094 RESID 26 (S): C 174.020 174.020 173.132 0.888 RESID 26 (S): CA 58.716 58.716 57.742 0.974 RESID 26 (S): CB 63.592 63.592 63.778 -0.186 RESID 26 (S): H 8.861 8.861 8.422 0.439 RESID 27 (S): N 116.445 116.445 117.497 -1.052 RESID 27 (S): HA 4.776 4.776 4.594 0.182 RESID 27 (S): C 173.631 173.631 172.360 1.271 RESID 27 (S): CA 57.139 57.139 57.211 -0.072 RESID 27 (S): CB 63.868 63.868 65.152 -1.284 RESID 27 (S): H 7.768 7.768 7.529 0.239 RESID 28 (C): N 127.587 127.587 122.844 4.743 RESID 28 (C): HA 5.358 5.358 5.125 0.233 RESID 28 (C): C 174.356 174.356 173.009 1.347 RESID 28 (C): CA 55.348 55.348 58.377 -3.029 RESID 28 (C): CB 46.564 46.564 28.518 18.046 RESID 28 (C): H 8.526 8.526 8.801 -0.275 RESID 29 (V): N 121.407 121.407 122.793 -1.386 RESID 29 (V): HA 4.695 4.695 4.494 0.201 RESID 29 (V): C 175.385 175.385 173.586 1.799 RESID 29 (V): CA 60.263 60.263 60.783 -0.520 RESID 29 (V): CB 37.251 37.251 36.929 0.322 RESID 29 (V): H 8.506 8.506 8.316 0.190 RESID 30 (C): N 122.386 122.386 125.407 -3.021 RESID 30 (C): HA 5.017 5.017 4.749 0.268 RESID 30 (C): C 175.349 175.349 174.461 0.888 RESID 30 (C): CA 55.851 55.851 58.962 -3.111 RESID 30 (C): CB 40.564 40.564 25.602 14.961 RESID 30 (C): H 8.074 8.074 8.936 -0.862 RESID 31 (R): N 124.994 124.994 123.510 1.484 RESID 31 (R): HA 4.734 4.734 4.679 0.055 RESID 31 (R): C 174.392 174.392 175.489 -1.097 RESID 31 (R): CA 54.271 54.271 53.892 0.379 RESID 31 (R): CB 34.450 34.450 33.464 0.986 RESID 31 (R): H 9.523 9.523 8.468 1.055 N HA C CA CB H RESID 3 (C): 0.191 -0.279 -2.267 -3.030 11.965 -0.661 RESID 4 (A): 0.590 -0.295 -1.577 0.290 0.088 0.338 RESID 5 (E): 1.354 -0.443 -2.226 0.949 -1.955 -1.117 RESID 6 (K): -2.363 -0.191 0.158 0.426 0.216 -0.292 RESID 7 (G): -1.560 ----- -1.546 0.184 ----- 0.801 RESID 8 (I): -1.761 0.313 -0.092 -2.414 -1.115 0.116 RESID 9 (K): -2.536 0.599 0.972 0.464 0.921 -0.083 RESID 10 (C): -7.620 0.294 -0.996 -2.051 14.801 -0.446 RESID 11 (H): -2.960 -0.049 0.512 0.266 -1.454 -0.552 RESID 12 (N): 1.547 -0.032 -0.866 -0.600 0.279 -0.502 RESID 13 (I): -1.688 0.150 -1.578 -0.592 0.674 -0.488 RESID 14 (H): 1.268 -0.132 1.727 0.384 -1.462 0.305 RESID 15 (C): -0.033 0.254 0.167 -3.379 13.318 0.385 RESID 16 (C): -0.414 0.016 -3.413 -5.486 12.090 0.487 RESID 17 (S): -4.872 -0.033 -0.736 0.281 -0.299 -0.515 RESID 18 (G): 0.058 ----- 0.157 -0.047 ----- 0.265 RESID 19 (L): -0.721 0.053 0.116 -0.343 0.678 0.003 RESID 20 (T): 0.778 -0.127 -0.540 0.190 -0.020 1.263 RESID 21 (C): -0.755 0.186 -1.750 -3.329 13.201 0.231 RESID 22 (K): 4.730 0.202 1.411 0.029 0.065 0.543 RESID 23 (C): 4.861 0.495 -0.468 -2.575 16.893 0.525 RESID 24 (K): -0.250 -0.102 -0.627 0.735 1.441 -0.079 RESID 25 (G): 2.936 ----- -0.049 1.364 ----- 0.364 RESID 26 (S): 2.577 -0.094 0.888 0.974 -0.186 0.439 RESID 27 (S): -1.052 0.182 1.271 -0.072 -1.284 0.239 RESID 28 (C): 4.743 0.233 1.347 -3.029 18.046 -0.275 RESID 29 (V): -1.386 0.201 1.799 -0.520 0.322 0.190 RESID 30 (C): -3.021 0.268 0.888 -3.111 14.961 -0.862 RESID 31 (R): 1.484 0.055 -1.097 0.379 0.986 1.055 DATA CS_STAT_INFO N RMS: 2.737 ppm Count: 29 Average Difference: 0.203 +/- 2.778 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 33 Average Difference: -0.080 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.305 ppm Count: 30 Average Difference: 0.278 +/- 1.297 ppm DATA CS_STAT_INFO CA RMS: 1.874 ppm Count: 30 Average Difference: 0.745 +/- 1.750 ppm DATA CS_STAT_INFO CB RMS: 7.961 ppm Count: 27 Average Difference: -4.174 +/- 6.908 ppm DATA CS_STAT_INFO HN RMS: 0.555 ppm Count: 29 Average Difference: -0.058 +/- 0.562 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 5.153 -0.490 RESID 2 (Y): C 174.244 174.244 174.642 -0.398 RESID 2 (Y): CA 58.213 58.213 57.033 1.179 RESID 2 (Y): CB 38.908 38.908 39.706 -0.798 RESID 3 (C): N 117.243 117.243 116.843 0.400 RESID 3 (C): HA 4.654 4.654 4.773 -0.119 RESID 3 (C): C 171.612 171.612 173.796 -2.184 RESID 3 (C): CA 53.192 53.192 56.148 -2.956 RESID 3 (C): CB 43.550 43.550 31.117 12.433 RESID 3 (C): H 7.731 7.731 8.258 -0.527 RESID 4 (A): N 124.308 124.308 124.009 0.299 RESID 4 (A): HA 4.350 4.350 4.574 -0.224 RESID 4 (A): C 174.551 174.551 176.118 -1.567 RESID 4 (A): CA 51.686 51.686 51.338 0.348 RESID 4 (A): CB 20.708 20.708 20.615 0.093 RESID 4 (A): H 8.741 8.741 8.251 0.490 RESID 5 (E): N 122.139 122.139 120.209 1.930 RESID 5 (E): HA 4.059 4.059 4.497 -0.438 RESID 5 (E): C 174.552 174.552 176.640 -2.088 RESID 5 (E): CA 55.118 55.118 54.124 0.994 RESID 5 (E): CB 30.822 30.822 32.873 -2.051 RESID 5 (E): H 7.485 7.485 8.533 -1.048 RESID 6 (K): N 118.547 118.547 120.808 -2.261 RESID 6 (K): HA 3.579 3.579 3.812 -0.233 RESID 6 (K): C 177.718 177.718 177.548 0.170 RESID 6 (K): CA 58.722 58.722 58.533 0.189 RESID 6 (K): CB 32.151 32.151 31.837 0.314 RESID 6 (K): H 8.305 8.305 8.625 -0.320 RESID 7 (G): N 112.594 112.594 114.184 -1.590 RESID 7 (G): C 173.076 173.076 174.606 -1.530 RESID 7 (G): CA 45.337 45.337 45.136 0.201 RESID 7 (G): H 9.325 9.325 8.506 0.819 RESID 8 (I): N 123.445 123.445 125.220 -1.775 RESID 8 (I): HA 4.273 4.273 3.949 0.324 RESID 8 (I): C 175.536 175.536 175.603 -0.067 RESID 8 (I): CA 57.706 57.706 60.134 -2.428 RESID 8 (I): CB 35.159 35.159 36.304 -1.145 RESID 8 (I): H 7.891 7.891 7.845 0.046 RESID 9 (K): N 124.612 124.612 127.294 -2.682 RESID 9 (K): HA 4.893 4.893 4.324 0.569 RESID 9 (K): C 177.569 177.569 176.625 0.944 RESID 9 (K): CA 57.835 57.835 57.354 0.481 RESID 9 (K): CB 33.578 33.578 32.628 0.950 RESID 9 (K): H 8.048 8.048 8.141 -0.093 RESID 10 (C): N 113.935 113.935 121.587 -7.652 RESID 10 (C): HA 5.239 5.239 4.953 0.286 RESID 10 (C): C 173.923 173.923 175.119 -1.196 RESID 10 (C): CA 55.007 55.007 57.078 -2.071 RESID 10 (C): CB 44.349 44.349 29.495 14.854 RESID 10 (C): H 7.932 7.932 8.466 -0.534 RESID 11 (H): N 119.702 119.702 121.867 -2.165 RESID 11 (H): HA 4.377 4.377 4.449 -0.072 RESID 11 (H): C 176.326 176.326 175.871 0.455 RESID 11 (H): CA 58.730 58.730 57.914 0.815 RESID 11 (H): CB 29.516 29.516 30.697 -1.181 RESID 11 (H): H 8.308 8.308 8.723 -0.415 RESID 12 (N): N 115.611 115.611 115.204 0.407 RESID 12 (N): HA 4.695 4.695 4.783 -0.088 RESID 12 (N): C 173.674 173.674 174.270 -0.596 RESID 12 (N): CA 52.527 52.527 53.060 -0.533 RESID 12 (N): CB 38.942 38.942 39.219 -0.277 RESID 12 (N): H 7.848 7.848 8.419 -0.571 RESID 13 (I): N 118.184 118.184 119.862 -1.678 RESID 13 (I): HA 4.261 4.261 4.209 0.052 RESID 13 (I): C 172.744 172.744 174.409 -1.665 RESID 13 (I): CA 59.618 59.618 60.474 -0.856 RESID 13 (I): CB 40.504 40.504 39.989 0.515 RESID 13 (I): H 7.054 7.054 7.592 -0.538 RESID 14 (H): N 120.609 120.609 119.954 0.655 RESID 14 (H): HA 4.717 4.717 4.879 -0.162 RESID 14 (H): C 175.954 175.954 174.613 1.341 RESID 14 (H): CA 54.895 54.895 54.416 0.479 RESID 14 (H): CB 29.829 29.829 31.006 -1.177 RESID 14 (H): H 8.013 8.013 7.920 0.093 RESID 15 (C): N 119.563 119.563 119.650 -0.087 RESID 15 (C): HA 5.127 5.127 4.729 0.398 RESID 15 (C): C 176.395 176.395 176.024 0.371 RESID 15 (C): CA 55.568 55.568 59.123 -3.555 RESID 15 (C): CB 40.338 40.338 26.811 13.527 RESID 15 (C): H 9.081 9.081 8.606 0.475 RESID 16 (C): N 121.881 121.881 122.017 -0.136 RESID 16 (C): HA 4.522 4.522 4.421 0.101 RESID 16 (C): C 172.736 172.736 175.882 -3.146 RESID 16 (C): CA 54.177 54.177 59.725 -5.548 RESID 16 (C): CB 40.089 40.089 27.769 12.320 RESID 16 (C): H 9.281 9.281 8.886 0.395 RESID 17 (S): N 113.412 113.412 118.188 -4.776 RESID 17 (S): HA 4.172 4.172 4.278 -0.106 RESID 17 (S): C 175.157 175.157 175.820 -0.663 RESID 17 (S): CA 60.333 60.333 59.921 0.412 RESID 17 (S): CB 63.147 63.147 63.722 -0.575 RESID 17 (S): H 8.285 8.285 8.763 -0.478 RESID 18 (G): N 113.633 113.633 112.252 1.381 RESID 18 (G): C 173.845 173.845 173.717 0.128 RESID 18 (G): CA 44.973 44.973 44.892 0.080 RESID 18 (G): H 8.859 8.859 8.594 0.265 RESID 19 (L): N 120.281 120.281 120.792 -0.511 RESID 19 (L): HA 4.835 4.835 4.581 0.254 RESID 19 (L): C 175.853 175.853 175.831 0.022 RESID 19 (L): CA 53.244 53.244 53.917 -0.673 RESID 19 (L): CB 44.962 44.962 43.812 1.151 RESID 19 (L): H 7.740 7.740 7.648 0.092 RESID 20 (T): N 115.828 115.828 115.497 0.331 RESID 20 (T): HA 4.466 4.466 4.598 -0.132 RESID 20 (T): C 172.641 172.641 173.356 -0.715 RESID 20 (T): CA 61.354 61.354 61.424 -0.070 RESID 20 (T): CB 71.582 71.582 71.094 0.488 RESID 20 (T): H 9.200 9.200 8.208 0.992 RESID 21 (C): N 126.487 126.487 128.443 -1.956 RESID 21 (C): HA 4.649 4.649 4.345 0.304 RESID 21 (C): C 173.243 173.243 174.798 -1.555 RESID 21 (C): CA 55.419 55.419 59.016 -3.597 RESID 21 (C): CB 38.426 38.426 25.314 13.112 RESID 21 (C): H 9.090 9.090 8.834 0.256 RESID 22 (K): N 131.945 131.945 127.420 4.525 RESID 22 (K): HA 4.690 4.690 4.538 0.152 RESID 22 (K): C 176.568 176.568 175.067 1.501 RESID 22 (K): CA 55.210 55.210 55.225 -0.015 RESID 22 (K): CB 34.223 34.223 34.645 -0.422 RESID 22 (K): H 8.597 8.597 8.036 0.561 RESID 23 (C): N 125.050 125.050 119.955 5.095 RESID 23 (C): HA 5.535 5.535 5.150 0.385 RESID 23 (C): C 174.228 174.228 174.775 -0.547 RESID 23 (C): CA 55.640 55.640 57.865 -2.225 RESID 23 (C): CB 46.201 46.201 29.102 17.099 RESID 23 (C): H 9.120 9.120 8.728 0.392 RESID 24 (K): N 126.053 126.053 125.775 0.278 RESID 24 (K): HA 4.431 4.431 4.573 -0.142 RESID 24 (K): C 176.675 176.675 177.250 -0.575 RESID 24 (K): CA 55.898 55.898 55.530 0.368 RESID 24 (K): CB 33.498 33.498 31.732 1.766 RESID 24 (K): H 8.648 8.648 8.624 0.024 RESID 25 (G): N 117.994 117.994 116.205 1.789 RESID 25 (G): C 175.184 175.184 174.756 0.428 RESID 25 (G): CA 46.929 46.929 45.538 1.391 RESID 25 (G): H 9.088 9.088 8.699 0.389 RESID 26 (S): N 120.829 120.829 117.291 3.538 RESID 26 (S): HA 4.450 4.450 4.477 -0.027 RESID 26 (S): C 174.020 174.020 173.755 0.265 RESID 26 (S): CA 58.716 58.716 57.832 0.884 RESID 26 (S): CB 63.592 63.592 63.760 -0.168 RESID 26 (S): H 8.861 8.861 8.439 0.422 RESID 27 (S): N 116.445 116.445 117.791 -1.346 RESID 27 (S): HA 4.776 4.776 4.612 0.164 RESID 27 (S): C 173.631 173.631 172.564 1.067 RESID 27 (S): CA 57.139 57.139 57.554 -0.415 RESID 27 (S): CB 63.868 63.868 65.209 -1.341 RESID 27 (S): H 7.768 7.768 7.511 0.257 RESID 28 (C): N 127.587 127.587 122.801 4.786 RESID 28 (C): HA 5.358 5.358 5.067 0.291 RESID 28 (C): C 174.356 174.356 173.246 1.110 RESID 28 (C): CA 55.348 55.348 58.288 -2.940 RESID 28 (C): CB 46.564 46.564 28.466 18.098 RESID 28 (C): H 8.526 8.526 8.835 -0.309 RESID 29 (V): N 121.407 121.407 122.727 -1.320 RESID 29 (V): HA 4.695 4.695 4.468 0.227 RESID 29 (V): C 175.385 175.385 174.545 0.840 RESID 29 (V): CA 60.263 60.263 60.775 -0.512 RESID 29 (V): CB 37.251 37.251 36.728 0.523 RESID 29 (V): H 8.506 8.506 8.109 0.397 RESID 30 (C): N 122.386 122.386 123.916 -1.530 RESID 30 (C): HA 5.017 5.017 4.638 0.379 RESID 30 (C): C 175.349 175.349 174.691 0.658 RESID 30 (C): CA 55.851 55.851 59.469 -3.618 RESID 30 (C): CB 40.564 40.564 25.792 14.772 RESID 30 (C): H 8.074 8.074 8.966 -0.892 RESID 31 (R): N 124.994 124.994 123.085 1.909 RESID 31 (R): HA 4.734 4.734 4.684 0.050 RESID 31 (R): C 174.392 174.392 175.545 -1.153 RESID 31 (R): CA 54.271 54.271 53.826 0.445 RESID 31 (R): CB 34.450 34.450 33.445 1.005 RESID 31 (R): H 9.523 9.523 8.265 1.258 N HA C CA CB H RESID 3 (C): 0.400 -0.119 -2.184 -2.956 12.433 -0.527 RESID 4 (A): 0.299 -0.224 -1.567 0.348 0.093 0.490 RESID 5 (E): 1.930 -0.438 -2.088 0.994 -2.051 -1.048 RESID 6 (K): -2.261 -0.233 0.170 0.189 0.314 -0.320 RESID 7 (G): -1.590 ----- -1.530 0.201 ----- 0.819 RESID 8 (I): -1.775 0.324 -0.067 -2.428 -1.145 0.046 RESID 9 (K): -2.682 0.569 0.944 0.481 0.950 -0.093 RESID 10 (C): -7.652 0.286 -1.196 -2.071 14.854 -0.534 RESID 11 (H): -2.165 -0.072 0.455 0.815 -1.181 -0.415 RESID 12 (N): 0.407 -0.088 -0.596 -0.533 -0.277 -0.571 RESID 13 (I): -1.678 0.052 -1.665 -0.856 0.515 -0.538 RESID 14 (H): 0.655 -0.162 1.341 0.479 -1.177 0.093 RESID 15 (C): -0.087 0.398 0.371 -3.555 13.527 0.475 RESID 16 (C): -0.136 0.101 -3.146 -5.548 12.320 0.395 RESID 17 (S): -4.776 -0.106 -0.663 0.412 -0.575 -0.478 RESID 18 (G): 1.381 ----- 0.128 0.080 ----- 0.265 RESID 19 (L): -0.511 0.254 0.022 -0.673 1.151 0.092 RESID 20 (T): 0.331 -0.132 -0.715 -0.070 0.488 0.992 RESID 21 (C): -1.956 0.304 -1.555 -3.597 13.112 0.256 RESID 22 (K): 4.525 0.152 1.501 -0.015 -0.422 0.561 RESID 23 (C): 5.095 0.385 -0.547 -2.225 17.099 0.392 RESID 24 (K): 0.278 -0.142 -0.575 0.368 1.766 0.024 RESID 25 (G): 1.789 ----- 0.428 1.391 ----- 0.389 RESID 26 (S): 3.538 -0.027 0.265 0.884 -0.168 0.422 RESID 27 (S): -1.346 0.164 1.067 -0.415 -1.341 0.257 RESID 28 (C): 4.786 0.291 1.110 -2.940 18.098 -0.309 RESID 29 (V): -1.320 0.227 0.840 -0.512 0.523 0.397 RESID 30 (C): -1.530 0.379 0.658 -3.618 14.772 -0.892 RESID 31 (R): 1.909 0.050 -1.153 0.445 1.005 1.258 DATA CS_STAT_INFO N RMS: 2.705 ppm Count: 29 Average Difference: 0.143 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 33 Average Difference: -0.095 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 30 Average Difference: 0.345 +/- 1.166 ppm DATA CS_STAT_INFO CA RMS: 1.922 ppm Count: 30 Average Difference: 0.791 +/- 1.781 ppm DATA CS_STAT_INFO CB RMS: 8.025 ppm Count: 27 Average Difference: -4.218 +/- 6.957 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 29 Average Difference: -0.065 +/- 0.554 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.796 -0.133 RESID 2 (Y): C 174.244 174.244 173.702 0.542 RESID 2 (Y): CA 58.213 58.213 57.843 0.370 RESID 2 (Y): CB 38.908 38.908 39.910 -1.002 RESID 3 (C): N 117.243 117.243 121.235 -3.992 RESID 3 (C): HA 4.654 4.654 4.938 -0.284 RESID 3 (C): C 171.612 171.612 172.741 -1.129 RESID 3 (C): CA 53.192 53.192 55.748 -2.556 RESID 3 (C): CB 43.550 43.550 31.358 12.192 RESID 3 (C): H 7.731 7.731 7.879 -0.148 RESID 4 (A): N 124.308 124.308 123.794 0.514 RESID 4 (A): HA 4.350 4.350 4.419 -0.069 RESID 4 (A): C 174.551 174.551 176.023 -1.472 RESID 4 (A): CA 51.686 51.686 51.497 0.189 RESID 4 (A): CB 20.708 20.708 20.498 0.210 RESID 4 (A): H 8.741 8.741 8.260 0.481 RESID 5 (E): N 122.139 122.139 119.995 2.144 RESID 5 (E): HA 4.059 4.059 4.491 -0.432 RESID 5 (E): C 174.552 174.552 175.874 -1.322 RESID 5 (E): CA 55.118 55.118 53.695 1.423 RESID 5 (E): CB 30.822 30.822 31.452 -0.630 RESID 5 (E): H 7.485 7.485 8.404 -0.919 RESID 6 (K): N 118.547 118.547 121.280 -2.733 RESID 6 (K): HA 3.579 3.579 3.854 -0.275 RESID 6 (K): C 177.718 177.718 177.451 0.267 RESID 6 (K): CA 58.722 58.722 58.099 0.623 RESID 6 (K): CB 32.151 32.151 31.688 0.463 RESID 6 (K): H 8.305 8.305 8.551 -0.246 RESID 7 (G): N 112.594 112.594 113.901 -1.307 RESID 7 (G): C 173.076 173.076 174.536 -1.460 RESID 7 (G): CA 45.337 45.337 45.119 0.218 RESID 7 (G): H 9.325 9.325 8.499 0.826 RESID 8 (I): N 123.445 123.445 125.231 -1.786 RESID 8 (I): HA 4.273 4.273 3.933 0.340 RESID 8 (I): C 175.536 175.536 175.605 -0.069 RESID 8 (I): CA 57.706 57.706 60.078 -2.372 RESID 8 (I): CB 35.159 35.159 36.201 -1.042 RESID 8 (I): H 7.891 7.891 7.792 0.099 RESID 9 (K): N 124.612 124.612 126.980 -2.368 RESID 9 (K): HA 4.893 4.893 4.268 0.625 RESID 9 (K): C 177.569 177.569 176.499 1.070 RESID 9 (K): CA 57.835 57.835 57.440 0.395 RESID 9 (K): CB 33.578 33.578 32.726 0.852 RESID 9 (K): H 8.048 8.048 8.084 -0.036 RESID 10 (C): N 113.935 113.935 121.104 -7.169 RESID 10 (C): HA 5.239 5.239 4.878 0.361 RESID 10 (C): C 173.923 173.923 174.986 -1.063 RESID 10 (C): CA 55.007 55.007 57.095 -2.088 RESID 10 (C): CB 44.349 44.349 29.483 14.866 RESID 10 (C): H 7.932 7.932 8.412 -0.480 RESID 11 (H): N 119.702 119.702 121.757 -2.055 RESID 11 (H): HA 4.377 4.377 4.401 -0.024 RESID 11 (H): C 176.326 176.326 175.873 0.453 RESID 11 (H): CA 58.730 58.730 58.158 0.572 RESID 11 (H): CB 29.516 29.516 30.756 -1.240 RESID 11 (H): H 8.308 8.308 8.620 -0.312 RESID 12 (N): N 115.611 115.611 115.031 0.580 RESID 12 (N): HA 4.695 4.695 4.678 0.017 RESID 12 (N): C 173.674 173.674 174.289 -0.615 RESID 12 (N): CA 52.527 52.527 53.147 -0.620 RESID 12 (N): CB 38.942 38.942 38.989 -0.047 RESID 12 (N): H 7.848 7.848 8.302 -0.454 RESID 13 (I): N 118.184 118.184 119.193 -1.009 RESID 13 (I): HA 4.261 4.261 4.141 0.120 RESID 13 (I): C 172.744 172.744 174.198 -1.454 RESID 13 (I): CA 59.618 59.618 60.461 -0.843 RESID 13 (I): CB 40.504 40.504 39.774 0.730 RESID 13 (I): H 7.054 7.054 7.600 -0.546 RESID 14 (H): N 120.609 120.609 122.361 -1.752 RESID 14 (H): HA 4.717 4.717 4.759 -0.042 RESID 14 (H): C 175.954 175.954 174.917 1.037 RESID 14 (H): CA 54.895 54.895 55.401 -0.506 RESID 14 (H): CB 29.829 29.829 31.898 -2.069 RESID 14 (H): H 8.013 8.013 8.248 -0.235 RESID 15 (C): N 119.563 119.563 119.753 -0.190 RESID 15 (C): HA 5.127 5.127 4.875 0.252 RESID 15 (C): C 176.395 176.395 175.766 0.629 RESID 15 (C): CA 55.568 55.568 58.885 -3.317 RESID 15 (C): CB 40.338 40.338 26.881 13.457 RESID 15 (C): H 9.081 9.081 8.660 0.421 RESID 16 (C): N 121.881 121.881 122.076 -0.195 RESID 16 (C): HA 4.522 4.522 4.378 0.144 RESID 16 (C): C 172.736 172.736 175.806 -3.070 RESID 16 (C): CA 54.177 54.177 59.690 -5.513 RESID 16 (C): CB 40.089 40.089 27.742 12.347 RESID 16 (C): H 9.281 9.281 8.857 0.424 RESID 17 (S): N 113.412 113.412 117.484 -4.072 RESID 17 (S): HA 4.172 4.172 4.205 -0.033 RESID 17 (S): C 175.157 175.157 175.688 -0.531 RESID 17 (S): CA 60.333 60.333 59.987 0.346 RESID 17 (S): CB 63.147 63.147 63.120 0.027 RESID 17 (S): H 8.285 8.285 8.678 -0.393 RESID 18 (G): N 113.633 113.633 111.446 2.187 RESID 18 (G): C 173.845 173.845 173.445 0.400 RESID 18 (G): CA 44.973 44.973 44.878 0.095 RESID 18 (G): H 8.859 8.859 8.590 0.269 RESID 19 (L): N 120.281 120.281 120.915 -0.634 RESID 19 (L): HA 4.835 4.835 4.555 0.280 RESID 19 (L): C 175.853 175.853 175.610 0.243 RESID 19 (L): CA 53.244 53.244 53.705 -0.461 RESID 19 (L): CB 44.962 44.962 44.234 0.728 RESID 19 (L): H 7.740 7.740 7.686 0.054 RESID 20 (T): N 115.828 115.828 115.601 0.227 RESID 20 (T): HA 4.466 4.466 4.609 -0.143 RESID 20 (T): C 172.641 172.641 173.278 -0.637 RESID 20 (T): CA 61.354 61.354 61.386 -0.033 RESID 20 (T): CB 71.582 71.582 71.734 -0.152 RESID 20 (T): H 9.200 9.200 8.077 1.123 RESID 21 (C): N 126.487 126.487 127.377 -0.890 RESID 21 (C): HA 4.649 4.649 4.541 0.108 RESID 21 (C): C 173.243 173.243 174.994 -1.751 RESID 21 (C): CA 55.419 55.419 58.602 -3.183 RESID 21 (C): CB 38.426 38.426 25.177 13.249 RESID 21 (C): H 9.090 9.090 8.955 0.135 RESID 22 (K): N 131.945 131.945 127.326 4.619 RESID 22 (K): HA 4.690 4.690 4.505 0.185 RESID 22 (K): C 176.568 176.568 175.057 1.511 RESID 22 (K): CA 55.210 55.210 55.479 -0.269 RESID 22 (K): CB 34.223 34.223 34.544 -0.321 RESID 22 (K): H 8.597 8.597 7.964 0.633 RESID 23 (C): N 125.050 125.050 119.678 5.372 RESID 23 (C): HA 5.535 5.535 5.034 0.501 RESID 23 (C): C 174.228 174.228 174.626 -0.398 RESID 23 (C): CA 55.640 55.640 58.041 -2.401 RESID 23 (C): CB 46.201 46.201 28.971 17.230 RESID 23 (C): H 9.120 9.120 8.633 0.487 RESID 24 (K): N 126.053 126.053 125.817 0.236 RESID 24 (K): HA 4.431 4.431 4.550 -0.119 RESID 24 (K): C 176.675 176.675 177.517 -0.842 RESID 24 (K): CA 55.898 55.898 55.385 0.513 RESID 24 (K): CB 33.498 33.498 32.266 1.232 RESID 24 (K): H 8.648 8.648 8.707 -0.059 RESID 25 (G): N 117.994 117.994 117.036 0.958 RESID 25 (G): C 175.184 175.184 174.762 0.422 RESID 25 (G): CA 46.929 46.929 46.157 0.771 RESID 25 (G): H 9.088 9.088 8.688 0.400 RESID 26 (S): N 120.829 120.829 119.428 1.401 RESID 26 (S): HA 4.450 4.450 4.484 -0.034 RESID 26 (S): C 174.020 174.020 174.002 0.018 RESID 26 (S): CA 58.716 58.716 58.047 0.669 RESID 26 (S): CB 63.592 63.592 63.871 -0.279 RESID 26 (S): H 8.861 8.861 8.406 0.455 RESID 27 (S): N 116.445 116.445 117.485 -1.040 RESID 27 (S): HA 4.776 4.776 4.684 0.092 RESID 27 (S): C 173.631 173.631 172.461 1.170 RESID 27 (S): CA 57.139 57.139 57.847 -0.708 RESID 27 (S): CB 63.868 63.868 65.812 -1.944 RESID 27 (S): H 7.768 7.768 7.512 0.256 RESID 28 (C): N 127.587 127.587 121.958 5.629 RESID 28 (C): HA 5.358 5.358 5.106 0.252 RESID 28 (C): C 174.356 174.356 173.042 1.314 RESID 28 (C): CA 55.348 55.348 58.378 -3.030 RESID 28 (C): CB 46.564 46.564 28.688 17.876 RESID 28 (C): H 8.526 8.526 8.821 -0.295 RESID 29 (V): N 121.407 121.407 122.630 -1.223 RESID 29 (V): HA 4.695 4.695 4.573 0.122 RESID 29 (V): C 175.385 175.385 173.614 1.771 RESID 29 (V): CA 60.263 60.263 59.711 0.552 RESID 29 (V): CB 37.251 37.251 36.758 0.493 RESID 29 (V): H 8.506 8.506 8.284 0.222 RESID 30 (C): N 122.386 122.386 124.966 -2.580 RESID 30 (C): HA 5.017 5.017 4.733 0.284 RESID 30 (C): C 175.349 175.349 174.596 0.753 RESID 30 (C): CA 55.851 55.851 58.987 -3.136 RESID 30 (C): CB 40.564 40.564 26.188 14.376 RESID 30 (C): H 8.074 8.074 8.889 -0.815 RESID 31 (R): N 124.994 124.994 123.037 1.957 RESID 31 (R): HA 4.734 4.734 4.691 0.043 RESID 31 (R): C 174.392 174.392 175.500 -1.108 RESID 31 (R): CA 54.271 54.271 53.743 0.528 RESID 31 (R): CB 34.450 34.450 33.623 0.827 RESID 31 (R): H 9.523 9.523 8.692 0.831 N HA C CA CB H RESID 3 (C): -3.992 -0.284 -1.129 -2.556 12.192 -0.148 RESID 4 (A): 0.514 -0.069 -1.472 0.189 0.210 0.481 RESID 5 (E): 2.144 -0.432 -1.322 1.423 -0.630 -0.919 RESID 6 (K): -2.733 -0.275 0.267 0.623 0.463 -0.246 RESID 7 (G): -1.307 ----- -1.460 0.218 ----- 0.826 RESID 8 (I): -1.786 0.340 -0.069 -2.372 -1.042 0.099 RESID 9 (K): -2.368 0.625 1.070 0.395 0.852 -0.036 RESID 10 (C): -7.169 0.361 -1.063 -2.088 14.866 -0.480 RESID 11 (H): -2.055 -0.024 0.453 0.572 -1.240 -0.312 RESID 12 (N): 0.580 0.017 -0.615 -0.620 -0.047 -0.454 RESID 13 (I): -1.009 0.120 -1.454 -0.843 0.730 -0.546 RESID 14 (H): -1.752 -0.042 1.037 -0.506 -2.069 -0.235 RESID 15 (C): -0.190 0.252 0.629 -3.317 13.457 0.421 RESID 16 (C): -0.195 0.144 -3.070 -5.513 12.347 0.424 RESID 17 (S): -4.072 -0.033 -0.531 0.346 0.027 -0.393 RESID 18 (G): 2.187 ----- 0.400 0.095 ----- 0.269 RESID 19 (L): -0.634 0.280 0.243 -0.461 0.728 0.054 RESID 20 (T): 0.227 -0.143 -0.637 -0.033 -0.152 1.123 RESID 21 (C): -0.890 0.108 -1.751 -3.183 13.249 0.135 RESID 22 (K): 4.619 0.185 1.511 -0.269 -0.321 0.633 RESID 23 (C): 5.372 0.501 -0.398 -2.401 17.230 0.487 RESID 24 (K): 0.236 -0.119 -0.842 0.513 1.232 -0.059 RESID 25 (G): 0.958 ----- 0.422 0.771 ----- 0.400 RESID 26 (S): 1.401 -0.034 0.018 0.669 -0.279 0.455 RESID 27 (S): -1.040 0.092 1.170 -0.708 -1.944 0.256 RESID 28 (C): 5.629 0.252 1.314 -3.030 17.876 -0.295 RESID 29 (V): -1.223 0.122 1.771 0.552 0.493 0.222 RESID 30 (C): -2.580 0.284 0.753 -3.136 14.376 -0.815 RESID 31 (R): 1.957 0.043 -1.108 0.528 0.827 0.831 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 29 Average Difference: 0.316 +/- 2.781 ppm DATA CS_STAT_INFO HA RMS: 0.294 ppm Count: 33 Average Difference: -0.123 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 1.139 ppm Count: 30 Average Difference: 0.177 +/- 1.144 ppm DATA CS_STAT_INFO CA RMS: 1.827 ppm Count: 30 Average Difference: 0.792 +/- 1.674 ppm DATA CS_STAT_INFO CB RMS: 7.978 ppm Count: 27 Average Difference: -4.164 +/- 6.935 ppm DATA CS_STAT_INFO HN RMS: 0.497 ppm Count: 29 Average Difference: -0.075 +/- 0.500 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.719 -0.056 RESID 2 (Y): C 174.244 174.244 174.986 -0.742 RESID 2 (Y): CA 58.213 58.213 57.946 0.268 RESID 2 (Y): CB 38.908 38.908 39.874 -0.966 RESID 3 (C): N 117.243 117.243 118.915 -1.672 RESID 3 (C): HA 4.654 4.654 4.805 -0.151 RESID 3 (C): C 171.612 171.612 172.505 -0.893 RESID 3 (C): CA 53.192 53.192 56.094 -2.902 RESID 3 (C): CB 43.550 43.550 30.913 12.636 RESID 3 (C): H 7.731 7.731 7.341 0.390 RESID 4 (A): N 124.308 124.308 123.760 0.548 RESID 4 (A): HA 4.350 4.350 4.436 -0.086 RESID 4 (A): C 174.551 174.551 176.002 -1.451 RESID 4 (A): CA 51.686 51.686 51.184 0.502 RESID 4 (A): CB 20.708 20.708 20.706 0.003 RESID 4 (A): H 8.741 8.741 8.292 0.449 RESID 5 (E): N 122.139 122.139 119.467 2.672 RESID 5 (E): HA 4.059 4.059 4.529 -0.470 RESID 5 (E): C 174.552 174.552 175.812 -1.260 RESID 5 (E): CA 55.118 55.118 53.734 1.384 RESID 5 (E): CB 30.822 30.822 32.617 -1.796 RESID 5 (E): H 7.485 7.485 8.477 -0.992 RESID 6 (K): N 118.547 118.547 120.494 -1.947 RESID 6 (K): HA 3.579 3.579 3.792 -0.213 RESID 6 (K): C 177.718 177.718 177.577 0.141 RESID 6 (K): CA 58.722 58.722 58.565 0.157 RESID 6 (K): CB 32.151 32.151 31.837 0.314 RESID 6 (K): H 8.305 8.305 8.611 -0.306 RESID 7 (G): N 112.594 112.594 114.003 -1.409 RESID 7 (G): C 173.076 173.076 174.595 -1.519 RESID 7 (G): CA 45.337 45.337 45.120 0.217 RESID 7 (G): H 9.325 9.325 8.471 0.854 RESID 8 (I): N 123.445 123.445 124.338 -0.893 RESID 8 (I): HA 4.273 4.273 3.993 0.280 RESID 8 (I): C 175.536 175.536 176.108 -0.572 RESID 8 (I): CA 57.706 57.706 59.967 -2.261 RESID 8 (I): CB 35.159 35.159 36.146 -0.987 RESID 8 (I): H 7.891 7.891 7.867 0.024 RESID 9 (K): N 124.612 124.612 128.348 -3.736 RESID 9 (K): HA 4.893 4.893 4.302 0.591 RESID 9 (K): C 177.569 177.569 176.414 1.155 RESID 9 (K): CA 57.835 57.835 57.616 0.219 RESID 9 (K): CB 33.578 33.578 32.642 0.935 RESID 9 (K): H 8.048 8.048 8.235 -0.187 RESID 10 (C): N 113.935 113.935 121.436 -7.501 RESID 10 (C): HA 5.239 5.239 4.940 0.299 RESID 10 (C): C 173.923 173.923 175.088 -1.165 RESID 10 (C): CA 55.007 55.007 57.051 -2.044 RESID 10 (C): CB 44.349 44.349 29.531 14.818 RESID 10 (C): H 7.932 7.932 8.430 -0.498 RESID 11 (H): N 119.702 119.702 122.070 -2.368 RESID 11 (H): HA 4.377 4.377 4.455 -0.078 RESID 11 (H): C 176.326 176.326 175.537 0.789 RESID 11 (H): CA 58.730 58.730 57.676 1.054 RESID 11 (H): CB 29.516 29.516 30.672 -1.156 RESID 11 (H): H 8.308 8.308 8.848 -0.540 RESID 12 (N): N 115.611 115.611 114.842 0.769 RESID 12 (N): HA 4.695 4.695 4.862 -0.167 RESID 12 (N): C 173.674 173.674 174.158 -0.484 RESID 12 (N): CA 52.527 52.527 52.976 -0.449 RESID 12 (N): CB 38.942 38.942 39.400 -0.458 RESID 12 (N): H 7.848 7.848 8.470 -0.622 RESID 13 (I): N 118.184 118.184 120.629 -2.445 RESID 13 (I): HA 4.261 4.261 4.340 -0.079 RESID 13 (I): C 172.744 172.744 174.386 -1.642 RESID 13 (I): CA 59.618 59.618 60.804 -1.186 RESID 13 (I): CB 40.504 40.504 39.830 0.674 RESID 13 (I): H 7.054 7.054 7.697 -0.643 RESID 14 (H): N 120.609 120.609 122.612 -2.003 RESID 14 (H): HA 4.717 4.717 4.799 -0.082 RESID 14 (H): C 175.954 175.954 175.006 0.948 RESID 14 (H): CA 54.895 54.895 55.472 -0.577 RESID 14 (H): CB 29.829 29.829 31.464 -1.635 RESID 14 (H): H 8.013 8.013 8.471 -0.458 RESID 15 (C): N 119.563 119.563 119.592 -0.029 RESID 15 (C): HA 5.127 5.127 4.855 0.272 RESID 15 (C): C 176.395 176.395 175.714 0.681 RESID 15 (C): CA 55.568 55.568 59.206 -3.639 RESID 15 (C): CB 40.338 40.338 26.938 13.400 RESID 15 (C): H 9.081 9.081 8.588 0.493 RESID 16 (C): N 121.881 121.881 122.649 -0.768 RESID 16 (C): HA 4.522 4.522 4.327 0.195 RESID 16 (C): C 172.736 172.736 175.802 -3.066 RESID 16 (C): CA 54.177 54.177 59.590 -5.413 RESID 16 (C): CB 40.089 40.089 27.831 12.258 RESID 16 (C): H 9.281 9.281 8.776 0.505 RESID 17 (S): N 113.412 113.412 116.982 -3.570 RESID 17 (S): HA 4.172 4.172 4.206 -0.034 RESID 17 (S): C 175.157 175.157 175.784 -0.627 RESID 17 (S): CA 60.333 60.333 60.501 -0.168 RESID 17 (S): CB 63.147 63.147 63.118 0.028 RESID 17 (S): H 8.285 8.285 8.720 -0.435 RESID 18 (G): N 113.633 113.633 113.697 -0.064 RESID 18 (G): C 173.845 173.845 173.503 0.342 RESID 18 (G): CA 44.973 44.973 44.805 0.168 RESID 18 (G): H 8.859 8.859 8.602 0.257 RESID 19 (L): N 120.281 120.281 120.856 -0.575 RESID 19 (L): HA 4.835 4.835 4.819 0.016 RESID 19 (L): C 175.853 175.853 175.990 -0.137 RESID 19 (L): CA 53.244 53.244 53.688 -0.445 RESID 19 (L): CB 44.962 44.962 43.823 1.139 RESID 19 (L): H 7.740 7.740 7.672 0.068 RESID 20 (T): N 115.828 115.828 115.329 0.499 RESID 20 (T): HA 4.466 4.466 4.551 -0.085 RESID 20 (T): C 172.641 172.641 173.056 -0.415 RESID 20 (T): CA 61.354 61.354 61.520 -0.166 RESID 20 (T): CB 71.582 71.582 71.308 0.274 RESID 20 (T): H 9.200 9.200 7.987 1.213 RESID 21 (C): N 126.487 126.487 127.927 -1.440 RESID 21 (C): HA 4.649 4.649 4.376 0.273 RESID 21 (C): C 173.243 173.243 174.871 -1.628 RESID 21 (C): CA 55.419 55.419 58.818 -3.399 RESID 21 (C): CB 38.426 38.426 25.168 13.258 RESID 21 (C): H 9.090 9.090 8.775 0.315 RESID 22 (K): N 131.945 131.945 127.168 4.777 RESID 22 (K): HA 4.690 4.690 4.477 0.213 RESID 22 (K): C 176.568 176.568 175.042 1.526 RESID 22 (K): CA 55.210 55.210 55.561 -0.351 RESID 22 (K): CB 34.223 34.223 34.810 -0.587 RESID 22 (K): H 8.597 8.597 7.966 0.631 RESID 23 (C): N 125.050 125.050 119.873 5.177 RESID 23 (C): HA 5.535 5.535 5.118 0.417 RESID 23 (C): C 174.228 174.228 174.530 -0.302 RESID 23 (C): CA 55.640 55.640 58.078 -2.438 RESID 23 (C): CB 46.201 46.201 28.837 17.364 RESID 23 (C): H 9.120 9.120 8.611 0.509 RESID 24 (K): N 126.053 126.053 126.635 -0.582 RESID 24 (K): HA 4.431 4.431 4.485 -0.054 RESID 24 (K): C 176.675 176.675 177.171 -0.496 RESID 24 (K): CA 55.898 55.898 55.600 0.298 RESID 24 (K): CB 33.498 33.498 32.346 1.152 RESID 24 (K): H 8.648 8.648 8.712 -0.064 RESID 25 (G): N 117.994 117.994 115.565 2.429 RESID 25 (G): C 175.184 175.184 175.052 0.132 RESID 25 (G): CA 46.929 46.929 45.474 1.455 RESID 25 (G): H 9.088 9.088 8.762 0.326 RESID 26 (S): N 120.829 120.829 117.908 2.921 RESID 26 (S): HA 4.450 4.450 4.520 -0.070 RESID 26 (S): C 174.020 174.020 173.133 0.887 RESID 26 (S): CA 58.716 58.716 57.736 0.980 RESID 26 (S): CB 63.592 63.592 63.862 -0.271 RESID 26 (S): H 8.861 8.861 8.428 0.433 RESID 27 (S): N 116.445 116.445 118.158 -1.713 RESID 27 (S): HA 4.776 4.776 4.613 0.163 RESID 27 (S): C 173.631 173.631 172.396 1.235 RESID 27 (S): CA 57.139 57.139 57.349 -0.209 RESID 27 (S): CB 63.868 63.868 64.998 -1.130 RESID 27 (S): H 7.768 7.768 7.582 0.186 RESID 28 (C): N 127.587 127.587 123.142 4.445 RESID 28 (C): HA 5.358 5.358 5.153 0.205 RESID 28 (C): C 174.356 174.356 173.059 1.297 RESID 28 (C): CA 55.348 55.348 58.326 -2.978 RESID 28 (C): CB 46.564 46.564 28.656 17.908 RESID 28 (C): H 8.526 8.526 8.855 -0.329 RESID 29 (V): N 121.407 121.407 122.687 -1.280 RESID 29 (V): HA 4.695 4.695 4.506 0.189 RESID 29 (V): C 175.385 175.385 173.623 1.762 RESID 29 (V): CA 60.263 60.263 60.841 -0.578 RESID 29 (V): CB 37.251 37.251 36.631 0.620 RESID 29 (V): H 8.506 8.506 8.149 0.357 RESID 30 (C): N 122.386 122.386 125.238 -2.852 RESID 30 (C): HA 5.017 5.017 4.720 0.297 RESID 30 (C): C 175.349 175.349 174.662 0.687 RESID 30 (C): CA 55.851 55.851 58.790 -2.939 RESID 30 (C): CB 40.564 40.564 25.815 14.749 RESID 30 (C): H 8.074 8.074 8.675 -0.601 RESID 31 (R): N 124.994 124.994 123.316 1.678 RESID 31 (R): HA 4.734 4.734 4.655 0.079 RESID 31 (R): C 174.392 174.392 175.394 -1.002 RESID 31 (R): CA 54.271 54.271 53.725 0.546 RESID 31 (R): CB 34.450 34.450 33.490 0.960 RESID 31 (R): H 9.523 9.523 8.313 1.210 N HA C CA CB H RESID 3 (C): -1.672 -0.151 -0.893 -2.902 12.636 0.390 RESID 4 (A): 0.548 -0.086 -1.451 0.502 0.003 0.449 RESID 5 (E): 2.672 -0.470 -1.260 1.384 -1.796 -0.992 RESID 6 (K): -1.947 -0.213 0.141 0.157 0.314 -0.306 RESID 7 (G): -1.409 ----- -1.519 0.217 ----- 0.854 RESID 8 (I): -0.893 0.280 -0.572 -2.261 -0.987 0.024 RESID 9 (K): -3.736 0.591 1.155 0.219 0.935 -0.187 RESID 10 (C): -7.501 0.299 -1.165 -2.044 14.818 -0.498 RESID 11 (H): -2.368 -0.078 0.789 1.054 -1.156 -0.540 RESID 12 (N): 0.769 -0.167 -0.484 -0.449 -0.458 -0.622 RESID 13 (I): -2.445 -0.079 -1.642 -1.186 0.674 -0.643 RESID 14 (H): -2.003 -0.082 0.948 -0.577 -1.635 -0.458 RESID 15 (C): -0.029 0.272 0.681 -3.639 13.400 0.493 RESID 16 (C): -0.768 0.195 -3.066 -5.413 12.258 0.505 RESID 17 (S): -3.570 -0.034 -0.627 -0.168 0.028 -0.435 RESID 18 (G): -0.064 ----- 0.342 0.168 ----- 0.257 RESID 19 (L): -0.575 0.016 -0.137 -0.445 1.139 0.068 RESID 20 (T): 0.499 -0.085 -0.415 -0.166 0.274 1.213 RESID 21 (C): -1.440 0.273 -1.628 -3.399 13.258 0.315 RESID 22 (K): 4.777 0.213 1.526 -0.351 -0.587 0.631 RESID 23 (C): 5.177 0.417 -0.302 -2.438 17.364 0.509 RESID 24 (K): -0.582 -0.054 -0.496 0.298 1.152 -0.064 RESID 25 (G): 2.429 ----- 0.132 1.455 ----- 0.326 RESID 26 (S): 2.921 -0.070 0.887 0.980 -0.271 0.433 RESID 27 (S): -1.713 0.163 1.235 -0.209 -1.130 0.186 RESID 28 (C): 4.445 0.205 1.297 -2.978 17.908 -0.329 RESID 29 (V): -1.280 0.189 1.762 -0.578 0.620 0.357 RESID 30 (C): -2.852 0.297 0.687 -2.939 14.749 -0.601 RESID 31 (R): 1.678 0.079 -1.002 0.546 0.960 1.210 DATA CS_STAT_INFO N RMS: 2.747 ppm Count: 29 Average Difference: 0.377 +/- 2.770 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 33 Average Difference: -0.108 +/- 0.260 ppm DATA CS_STAT_INFO C RMS: 1.145 ppm Count: 30 Average Difference: 0.194 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.870 ppm Count: 30 Average Difference: 0.830 +/- 1.704 ppm DATA CS_STAT_INFO CB RMS: 8.030 ppm Count: 27 Average Difference: -4.204 +/- 6.972 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 29 Average Difference: -0.088 +/- 0.564 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.834 -0.171 RESID 2 (Y): C 174.244 174.244 175.255 -1.011 RESID 2 (Y): CA 58.213 58.213 56.882 1.331 RESID 2 (Y): CB 38.908 38.908 38.930 -0.022 RESID 3 (C): N 117.243 117.243 116.013 1.230 RESID 3 (C): HA 4.654 4.654 4.960 -0.306 RESID 3 (C): C 171.612 171.612 173.867 -2.255 RESID 3 (C): CA 53.192 53.192 56.101 -2.909 RESID 3 (C): CB 43.550 43.550 31.403 12.147 RESID 3 (C): H 7.731 7.731 8.306 -0.575 RESID 4 (A): N 124.308 124.308 123.657 0.651 RESID 4 (A): HA 4.350 4.350 4.616 -0.266 RESID 4 (A): C 174.551 174.551 176.181 -1.630 RESID 4 (A): CA 51.686 51.686 51.360 0.326 RESID 4 (A): CB 20.708 20.708 20.605 0.103 RESID 4 (A): H 8.741 8.741 8.457 0.284 RESID 5 (E): N 122.139 122.139 120.516 1.623 RESID 5 (E): HA 4.059 4.059 4.488 -0.429 RESID 5 (E): C 174.552 174.552 176.626 -2.074 RESID 5 (E): CA 55.118 55.118 54.012 1.106 RESID 5 (E): CB 30.822 30.822 32.724 -1.902 RESID 5 (E): H 7.485 7.485 8.547 -1.062 RESID 6 (K): N 118.547 118.547 120.949 -2.402 RESID 6 (K): HA 3.579 3.579 3.811 -0.232 RESID 6 (K): C 177.718 177.718 177.648 0.070 RESID 6 (K): CA 58.722 58.722 58.207 0.515 RESID 6 (K): CB 32.151 32.151 31.671 0.480 RESID 6 (K): H 8.305 8.305 8.547 -0.242 RESID 7 (G): N 112.594 112.594 114.172 -1.578 RESID 7 (G): C 173.076 173.076 174.548 -1.472 RESID 7 (G): CA 45.337 45.337 45.147 0.190 RESID 7 (G): H 9.325 9.325 8.521 0.804 RESID 8 (I): N 123.445 123.445 125.180 -1.735 RESID 8 (I): HA 4.273 4.273 3.936 0.337 RESID 8 (I): C 175.536 175.536 175.603 -0.067 RESID 8 (I): CA 57.706 57.706 60.140 -2.434 RESID 8 (I): CB 35.159 35.159 36.225 -1.067 RESID 8 (I): H 7.891 7.891 7.801 0.090 RESID 9 (K): N 124.612 124.612 127.169 -2.557 RESID 9 (K): HA 4.893 4.893 4.304 0.589 RESID 9 (K): C 177.569 177.569 176.603 0.966 RESID 9 (K): CA 57.835 57.835 57.385 0.450 RESID 9 (K): CB 33.578 33.578 32.625 0.953 RESID 9 (K): H 8.048 8.048 8.090 -0.042 RESID 10 (C): N 113.935 113.935 121.453 -7.518 RESID 10 (C): HA 5.239 5.239 4.903 0.336 RESID 10 (C): C 173.923 173.923 175.014 -1.091 RESID 10 (C): CA 55.007 55.007 57.048 -2.041 RESID 10 (C): CB 44.349 44.349 29.423 14.926 RESID 10 (C): H 7.932 7.932 8.424 -0.492 RESID 11 (H): N 119.702 119.702 122.648 -2.946 RESID 11 (H): HA 4.377 4.377 4.383 -0.006 RESID 11 (H): C 176.326 176.326 175.621 0.705 RESID 11 (H): CA 58.730 58.730 57.966 0.764 RESID 11 (H): CB 29.516 29.516 30.832 -1.316 RESID 11 (H): H 8.308 8.308 8.792 -0.484 RESID 12 (N): N 115.611 115.611 113.925 1.686 RESID 12 (N): HA 4.695 4.695 4.678 0.017 RESID 12 (N): C 173.674 173.674 174.426 -0.752 RESID 12 (N): CA 52.527 52.527 52.967 -0.440 RESID 12 (N): CB 38.942 38.942 38.520 0.423 RESID 12 (N): H 7.848 7.848 8.342 -0.494 RESID 13 (I): N 118.184 118.184 119.905 -1.721 RESID 13 (I): HA 4.261 4.261 4.240 0.021 RESID 13 (I): C 172.744 172.744 174.273 -1.529 RESID 13 (I): CA 59.618 59.618 60.576 -0.958 RESID 13 (I): CB 40.504 40.504 39.802 0.702 RESID 13 (I): H 7.054 7.054 7.509 -0.455 RESID 14 (H): N 120.609 120.609 122.544 -1.935 RESID 14 (H): HA 4.717 4.717 4.786 -0.069 RESID 14 (H): C 175.954 175.954 174.975 0.979 RESID 14 (H): CA 54.895 54.895 55.887 -0.992 RESID 14 (H): CB 29.829 29.829 31.739 -1.911 RESID 14 (H): H 8.013 8.013 8.379 -0.366 RESID 15 (C): N 119.563 119.563 119.498 0.065 RESID 15 (C): HA 5.127 5.127 4.942 0.185 RESID 15 (C): C 176.395 176.395 175.760 0.635 RESID 15 (C): CA 55.568 55.568 58.904 -3.336 RESID 15 (C): CB 40.338 40.338 27.117 13.221 RESID 15 (C): H 9.081 9.081 8.639 0.442 RESID 16 (C): N 121.881 121.881 122.037 -0.156 RESID 16 (C): HA 4.522 4.522 4.431 0.091 RESID 16 (C): C 172.736 172.736 175.810 -3.074 RESID 16 (C): CA 54.177 54.177 59.742 -5.566 RESID 16 (C): CB 40.089 40.089 27.753 12.336 RESID 16 (C): H 9.281 9.281 8.914 0.367 RESID 17 (S): N 113.412 113.412 118.497 -5.085 RESID 17 (S): HA 4.172 4.172 4.251 -0.079 RESID 17 (S): C 175.157 175.157 175.818 -0.661 RESID 17 (S): CA 60.333 60.333 59.988 0.345 RESID 17 (S): CB 63.147 63.147 63.665 -0.518 RESID 17 (S): H 8.285 8.285 8.739 -0.454 RESID 18 (G): N 113.633 113.633 111.523 2.110 RESID 18 (G): C 173.845 173.845 173.620 0.225 RESID 18 (G): CA 44.973 44.973 44.993 -0.020 RESID 18 (G): H 8.859 8.859 8.590 0.269 RESID 19 (L): N 120.281 120.281 120.731 -0.450 RESID 19 (L): HA 4.835 4.835 4.883 -0.048 RESID 19 (L): C 175.853 175.853 175.824 0.029 RESID 19 (L): CA 53.244 53.244 53.615 -0.371 RESID 19 (L): CB 44.962 44.962 44.113 0.849 RESID 19 (L): H 7.740 7.740 7.728 0.012 RESID 20 (T): N 115.828 115.828 115.887 -0.059 RESID 20 (T): HA 4.466 4.466 4.642 -0.176 RESID 20 (T): C 172.641 172.641 173.253 -0.612 RESID 20 (T): CA 61.354 61.354 61.325 0.029 RESID 20 (T): CB 71.582 71.582 71.699 -0.117 RESID 20 (T): H 9.200 9.200 8.118 1.082 RESID 21 (C): N 126.487 126.487 127.006 -0.519 RESID 21 (C): HA 4.649 4.649 4.389 0.260 RESID 21 (C): C 173.243 173.243 175.023 -1.780 RESID 21 (C): CA 55.419 55.419 58.996 -3.577 RESID 21 (C): CB 38.426 38.426 25.316 13.110 RESID 21 (C): H 9.090 9.090 8.826 0.264 RESID 22 (K): N 131.945 131.945 127.025 4.920 RESID 22 (K): HA 4.690 4.690 4.475 0.215 RESID 22 (K): C 176.568 176.568 175.216 1.352 RESID 22 (K): CA 55.210 55.210 55.393 -0.183 RESID 22 (K): CB 34.223 34.223 34.275 -0.052 RESID 22 (K): H 8.597 8.597 8.100 0.497 RESID 23 (C): N 125.050 125.050 120.294 4.756 RESID 23 (C): HA 5.535 5.535 5.083 0.452 RESID 23 (C): C 174.228 174.228 174.755 -0.527 RESID 23 (C): CA 55.640 55.640 58.236 -2.596 RESID 23 (C): CB 46.201 46.201 29.184 17.017 RESID 23 (C): H 9.120 9.120 8.603 0.517 RESID 24 (K): N 126.053 126.053 126.686 -0.633 RESID 24 (K): HA 4.431 4.431 4.504 -0.073 RESID 24 (K): C 176.675 176.675 177.171 -0.496 RESID 24 (K): CA 55.898 55.898 55.495 0.403 RESID 24 (K): CB 33.498 33.498 32.373 1.125 RESID 24 (K): H 8.648 8.648 8.695 -0.047 RESID 25 (G): N 117.994 117.994 115.743 2.251 RESID 25 (G): C 175.184 175.184 175.062 0.122 RESID 25 (G): CA 46.929 46.929 45.537 1.392 RESID 25 (G): H 9.088 9.088 8.794 0.294 RESID 26 (S): N 120.829 120.829 118.295 2.534 RESID 26 (S): HA 4.450 4.450 4.541 -0.091 RESID 26 (S): C 174.020 174.020 173.242 0.778 RESID 26 (S): CA 58.716 58.716 57.746 0.970 RESID 26 (S): CB 63.592 63.592 63.870 -0.278 RESID 26 (S): H 8.861 8.861 8.437 0.424 RESID 27 (S): N 116.445 116.445 117.934 -1.489 RESID 27 (S): HA 4.776 4.776 4.677 0.099 RESID 27 (S): C 173.631 173.631 172.497 1.134 RESID 27 (S): CA 57.139 57.139 57.761 -0.622 RESID 27 (S): CB 63.868 63.868 65.838 -1.970 RESID 27 (S): H 7.768 7.768 7.559 0.209 RESID 28 (C): N 127.587 127.587 122.064 5.523 RESID 28 (C): HA 5.358 5.358 5.097 0.261 RESID 28 (C): C 174.356 174.356 173.422 0.934 RESID 28 (C): CA 55.348 55.348 58.347 -2.999 RESID 28 (C): CB 46.564 46.564 28.330 18.234 RESID 28 (C): H 8.526 8.526 8.886 -0.360 RESID 29 (V): N 121.407 121.407 122.658 -1.251 RESID 29 (V): HA 4.695 4.695 4.441 0.254 RESID 29 (V): C 175.385 175.385 174.314 1.071 RESID 29 (V): CA 60.263 60.263 60.657 -0.394 RESID 29 (V): CB 37.251 37.251 37.037 0.214 RESID 29 (V): H 8.506 8.506 8.303 0.203 RESID 30 (C): N 122.386 122.386 123.942 -1.556 RESID 30 (C): HA 5.017 5.017 4.667 0.350 RESID 30 (C): C 175.349 175.349 174.846 0.503 RESID 30 (C): CA 55.851 55.851 59.260 -3.409 RESID 30 (C): CB 40.564 40.564 25.297 15.267 RESID 30 (C): H 8.074 8.074 8.938 -0.864 RESID 31 (R): N 124.994 124.994 123.519 1.475 RESID 31 (R): HA 4.734 4.734 4.735 -0.001 RESID 31 (R): C 174.392 174.392 175.642 -1.250 RESID 31 (R): CA 54.271 54.271 53.432 0.839 RESID 31 (R): CB 34.450 34.450 33.603 0.847 RESID 31 (R): H 9.523 9.523 8.546 0.977 N HA C CA CB H RESID 3 (C): 1.230 -0.306 -2.255 -2.909 12.147 -0.575 RESID 4 (A): 0.651 -0.266 -1.630 0.326 0.103 0.284 RESID 5 (E): 1.623 -0.429 -2.074 1.106 -1.902 -1.062 RESID 6 (K): -2.402 -0.232 0.070 0.515 0.480 -0.242 RESID 7 (G): -1.578 ----- -1.472 0.190 ----- 0.804 RESID 8 (I): -1.735 0.337 -0.067 -2.434 -1.067 0.090 RESID 9 (K): -2.557 0.589 0.966 0.450 0.953 -0.042 RESID 10 (C): -7.518 0.336 -1.091 -2.041 14.926 -0.492 RESID 11 (H): -2.946 -0.006 0.705 0.764 -1.316 -0.484 RESID 12 (N): 1.686 0.017 -0.752 -0.440 0.423 -0.494 RESID 13 (I): -1.721 0.021 -1.529 -0.958 0.702 -0.455 RESID 14 (H): -1.935 -0.069 0.979 -0.992 -1.911 -0.366 RESID 15 (C): 0.065 0.185 0.635 -3.336 13.221 0.442 RESID 16 (C): -0.156 0.091 -3.074 -5.566 12.336 0.367 RESID 17 (S): -5.085 -0.079 -0.661 0.345 -0.518 -0.454 RESID 18 (G): 2.110 ----- 0.225 -0.020 ----- 0.269 RESID 19 (L): -0.450 -0.048 0.029 -0.371 0.849 0.012 RESID 20 (T): -0.059 -0.176 -0.612 0.029 -0.117 1.082 RESID 21 (C): -0.519 0.260 -1.780 -3.577 13.110 0.264 RESID 22 (K): 4.920 0.215 1.352 -0.183 -0.052 0.497 RESID 23 (C): 4.756 0.452 -0.527 -2.596 17.017 0.517 RESID 24 (K): -0.633 -0.073 -0.496 0.403 1.125 -0.047 RESID 25 (G): 2.251 ----- 0.122 1.392 ----- 0.294 RESID 26 (S): 2.534 -0.091 0.778 0.970 -0.278 0.424 RESID 27 (S): -1.489 0.099 1.134 -0.622 -1.970 0.209 RESID 28 (C): 5.523 0.261 0.934 -2.999 18.234 -0.360 RESID 29 (V): -1.251 0.254 1.071 -0.394 0.214 0.203 RESID 30 (C): -1.556 0.350 0.503 -3.409 15.267 -0.864 RESID 31 (R): 1.475 -0.001 -1.250 0.839 0.847 0.977 DATA CS_STAT_INFO N RMS: 2.789 ppm Count: 29 Average Difference: 0.164 +/- 2.833 ppm DATA CS_STAT_INFO HA RMS: 0.280 ppm Count: 33 Average Difference: -0.089 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 1.207 ppm Count: 30 Average Difference: 0.359 +/- 1.172 ppm DATA CS_STAT_INFO CA RMS: 1.929 ppm Count: 30 Average Difference: 0.806 +/- 1.783 ppm DATA CS_STAT_INFO CB RMS: 8.035 ppm Count: 27 Average Difference: -4.178 +/- 6.995 ppm DATA CS_STAT_INFO HN RMS: 0.521 ppm Count: 29 Average Difference: -0.028 +/- 0.529 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.607 0.056 RESID 2 (Y): C 174.244 174.244 175.170 -0.926 RESID 2 (Y): CA 58.213 58.213 58.548 -0.335 RESID 2 (Y): CB 38.908 38.908 39.544 -0.636 RESID 3 (C): N 117.243 117.243 120.660 -3.417 RESID 3 (C): HA 4.654 4.654 4.629 0.025 RESID 3 (C): C 171.612 171.612 172.651 -1.039 RESID 3 (C): CA 53.192 53.192 55.364 -2.171 RESID 3 (C): CB 43.550 43.550 31.090 12.460 RESID 3 (C): H 7.731 7.731 7.550 0.181 RESID 4 (A): N 124.308 124.308 122.651 1.657 RESID 4 (A): HA 4.350 4.350 4.461 -0.111 RESID 4 (A): C 174.551 174.551 175.668 -1.117 RESID 4 (A): CA 51.686 51.686 51.314 0.372 RESID 4 (A): CB 20.708 20.708 20.677 0.031 RESID 4 (A): H 8.741 8.741 8.283 0.458 RESID 5 (E): N 122.139 122.139 118.876 3.263 RESID 5 (E): HA 4.059 4.059 4.501 -0.442 RESID 5 (E): C 174.552 174.552 175.804 -1.252 RESID 5 (E): CA 55.118 55.118 53.318 1.800 RESID 5 (E): CB 30.822 30.822 31.855 -1.033 RESID 5 (E): H 7.485 7.485 8.331 -0.846 RESID 6 (K): N 118.547 118.547 121.612 -3.065 RESID 6 (K): HA 3.579 3.579 3.810 -0.231 RESID 6 (K): C 177.718 177.718 177.491 0.227 RESID 6 (K): CA 58.722 58.722 58.409 0.313 RESID 6 (K): CB 32.151 32.151 31.798 0.353 RESID 6 (K): H 8.305 8.305 8.571 -0.266 RESID 7 (G): N 112.594 112.594 113.861 -1.267 RESID 7 (G): C 173.076 173.076 174.499 -1.423 RESID 7 (G): CA 45.337 45.337 45.109 0.228 RESID 7 (G): H 9.325 9.325 8.489 0.836 RESID 8 (I): N 123.445 123.445 124.365 -0.920 RESID 8 (I): HA 4.273 4.273 3.993 0.280 RESID 8 (I): C 175.536 175.536 176.196 -0.660 RESID 8 (I): CA 57.706 57.706 59.868 -2.163 RESID 8 (I): CB 35.159 35.159 36.272 -1.113 RESID 8 (I): H 7.891 7.891 7.935 -0.044 RESID 9 (K): N 124.612 124.612 128.450 -3.838 RESID 9 (K): HA 4.893 4.893 4.288 0.605 RESID 9 (K): C 177.569 177.569 176.412 1.157 RESID 9 (K): CA 57.835 57.835 57.676 0.159 RESID 9 (K): CB 33.578 33.578 32.528 1.050 RESID 9 (K): H 8.048 8.048 8.332 -0.284 RESID 10 (C): N 113.935 113.935 121.377 -7.442 RESID 10 (C): HA 5.239 5.239 4.918 0.322 RESID 10 (C): C 173.923 173.923 175.036 -1.113 RESID 10 (C): CA 55.007 55.007 57.122 -2.115 RESID 10 (C): CB 44.349 44.349 29.514 14.835 RESID 10 (C): H 7.932 7.932 8.442 -0.510 RESID 11 (H): N 119.702 119.702 121.768 -2.066 RESID 11 (H): HA 4.377 4.377 4.429 -0.052 RESID 11 (H): C 176.326 176.326 175.881 0.445 RESID 11 (H): CA 58.730 58.730 58.247 0.483 RESID 11 (H): CB 29.516 29.516 30.802 -1.286 RESID 11 (H): H 8.308 8.308 8.671 -0.363 RESID 12 (N): N 115.611 115.611 115.136 0.475 RESID 12 (N): HA 4.695 4.695 4.793 -0.098 RESID 12 (N): C 173.674 173.674 174.450 -0.776 RESID 12 (N): CA 52.527 52.527 53.267 -0.740 RESID 12 (N): CB 38.942 38.942 39.024 -0.082 RESID 12 (N): H 7.848 7.848 8.366 -0.518 RESID 13 (I): N 118.184 118.184 119.428 -1.244 RESID 13 (I): HA 4.261 4.261 4.368 -0.107 RESID 13 (I): C 172.744 172.744 174.273 -1.529 RESID 13 (I): CA 59.618 59.618 60.857 -1.239 RESID 13 (I): CB 40.504 40.504 40.004 0.500 RESID 13 (I): H 7.054 7.054 7.687 -0.633 RESID 14 (H): N 120.609 120.609 122.925 -2.316 RESID 14 (H): HA 4.717 4.717 4.797 -0.080 RESID 14 (H): C 175.954 175.954 175.141 0.813 RESID 14 (H): CA 54.895 54.895 55.520 -0.625 RESID 14 (H): CB 29.829 29.829 31.040 -1.211 RESID 14 (H): H 8.013 8.013 8.408 -0.395 RESID 15 (C): N 119.563 119.563 121.834 -2.271 RESID 15 (C): HA 5.127 5.127 4.521 0.606 RESID 15 (C): C 176.395 176.395 175.571 0.824 RESID 15 (C): CA 55.568 55.568 60.349 -4.780 RESID 15 (C): CB 40.338 40.338 26.920 13.418 RESID 15 (C): H 9.081 9.081 8.839 0.242 RESID 16 (C): N 121.881 121.881 122.270 -0.389 RESID 16 (C): HA 4.522 4.522 4.372 0.150 RESID 16 (C): C 172.736 172.736 175.638 -2.902 RESID 16 (C): CA 54.177 54.177 59.473 -5.296 RESID 16 (C): CB 40.089 40.089 27.852 12.237 RESID 16 (C): H 9.281 9.281 8.570 0.711 RESID 17 (S): N 113.412 113.412 117.790 -4.378 RESID 17 (S): HA 4.172 4.172 4.199 -0.027 RESID 17 (S): C 175.157 175.157 175.694 -0.537 RESID 17 (S): CA 60.333 60.333 59.814 0.519 RESID 17 (S): CB 63.147 63.147 63.208 -0.061 RESID 17 (S): H 8.285 8.285 8.618 -0.333 RESID 18 (G): N 113.633 113.633 110.664 2.969 RESID 18 (G): C 173.845 173.845 173.461 0.384 RESID 18 (G): CA 44.973 44.973 44.780 0.193 RESID 18 (G): H 8.859 8.859 8.595 0.264 RESID 19 (L): N 120.281 120.281 119.962 0.319 RESID 19 (L): HA 4.835 4.835 4.643 0.192 RESID 19 (L): C 175.853 175.853 175.448 0.405 RESID 19 (L): CA 53.244 53.244 53.540 -0.296 RESID 19 (L): CB 44.962 44.962 44.041 0.921 RESID 19 (L): H 7.740 7.740 7.454 0.286 RESID 20 (T): N 115.828 115.828 114.949 0.879 RESID 20 (T): HA 4.466 4.466 4.579 -0.113 RESID 20 (T): C 172.641 172.641 173.305 -0.664 RESID 20 (T): CA 61.354 61.354 61.777 -0.423 RESID 20 (T): CB 71.582 71.582 71.248 0.334 RESID 20 (T): H 9.200 9.200 8.121 1.079 RESID 21 (C): N 126.487 126.487 128.319 -1.832 RESID 21 (C): HA 4.649 4.649 4.378 0.271 RESID 21 (C): C 173.243 173.243 174.541 -1.298 RESID 21 (C): CA 55.419 55.419 58.180 -2.761 RESID 21 (C): CB 38.426 38.426 24.993 13.433 RESID 21 (C): H 9.090 9.090 8.812 0.278 RESID 22 (K): N 131.945 131.945 127.232 4.713 RESID 22 (K): HA 4.690 4.690 4.606 0.084 RESID 22 (K): C 176.568 176.568 174.881 1.687 RESID 22 (K): CA 55.210 55.210 54.679 0.531 RESID 22 (K): CB 34.223 34.223 34.306 -0.083 RESID 22 (K): H 8.597 8.597 7.795 0.802 RESID 23 (C): N 125.050 125.050 121.161 3.889 RESID 23 (C): HA 5.535 5.535 5.020 0.515 RESID 23 (C): C 174.228 174.228 174.726 -0.498 RESID 23 (C): CA 55.640 55.640 58.392 -2.752 RESID 23 (C): CB 46.201 46.201 28.137 18.064 RESID 23 (C): H 9.120 9.120 8.697 0.423 RESID 24 (K): N 126.053 126.053 125.612 0.441 RESID 24 (K): HA 4.431 4.431 4.564 -0.133 RESID 24 (K): C 176.675 176.675 177.401 -0.726 RESID 24 (K): CA 55.898 55.898 55.509 0.389 RESID 24 (K): CB 33.498 33.498 33.447 0.051 RESID 24 (K): H 8.648 8.648 8.440 0.208 RESID 25 (G): N 117.994 117.994 115.605 2.389 RESID 25 (G): C 175.184 175.184 174.720 0.464 RESID 25 (G): CA 46.929 46.929 46.707 0.222 RESID 25 (G): H 9.088 9.088 8.789 0.299 RESID 26 (S): N 120.829 120.829 118.683 2.146 RESID 26 (S): HA 4.450 4.450 4.483 -0.033 RESID 26 (S): C 174.020 174.020 173.847 0.173 RESID 26 (S): CA 58.716 58.716 57.743 0.973 RESID 26 (S): CB 63.592 63.592 63.927 -0.335 RESID 26 (S): H 8.861 8.861 8.452 0.409 RESID 27 (S): N 116.445 116.445 118.498 -2.053 RESID 27 (S): HA 4.776 4.776 4.639 0.137 RESID 27 (S): C 173.631 173.631 172.503 1.128 RESID 27 (S): CA 57.139 57.139 57.874 -0.735 RESID 27 (S): CB 63.868 63.868 66.032 -2.164 RESID 27 (S): H 7.768 7.768 7.783 -0.015 RESID 28 (C): N 127.587 127.587 121.545 6.042 RESID 28 (C): HA 5.358 5.358 4.923 0.435 RESID 28 (C): C 174.356 174.356 172.978 1.378 RESID 28 (C): CA 55.348 55.348 58.311 -2.963 RESID 28 (C): CB 46.564 46.564 28.341 18.223 RESID 28 (C): H 8.526 8.526 8.855 -0.329 RESID 29 (V): N 121.407 121.407 122.068 -0.661 RESID 29 (V): HA 4.695 4.695 4.564 0.131 RESID 29 (V): C 175.385 175.385 173.357 2.028 RESID 29 (V): CA 60.263 60.263 60.611 -0.348 RESID 29 (V): CB 37.251 37.251 36.256 0.995 RESID 29 (V): H 8.506 8.506 8.297 0.209 RESID 30 (C): N 122.386 122.386 124.011 -1.625 RESID 30 (C): HA 5.017 5.017 5.035 -0.018 RESID 30 (C): C 175.349 175.349 174.568 0.781 RESID 30 (C): CA 55.851 55.851 58.239 -2.388 RESID 30 (C): CB 40.564 40.564 27.314 13.250 RESID 30 (C): H 8.074 8.074 8.744 -0.670 RESID 31 (R): N 124.994 124.994 122.339 2.655 RESID 31 (R): HA 4.734 4.734 4.639 0.095 RESID 31 (R): C 174.392 174.392 175.342 -0.950 RESID 31 (R): CA 54.271 54.271 53.851 0.420 RESID 31 (R): CB 34.450 34.450 33.220 1.230 RESID 31 (R): H 9.523 9.523 8.466 1.057 N HA C CA CB H RESID 3 (C): -3.417 0.025 -1.039 -2.171 12.460 0.181 RESID 4 (A): 1.657 -0.111 -1.117 0.372 0.031 0.458 RESID 5 (E): 3.263 -0.442 -1.252 1.800 -1.033 -0.846 RESID 6 (K): -3.065 -0.231 0.227 0.313 0.353 -0.266 RESID 7 (G): -1.267 ----- -1.423 0.228 ----- 0.836 RESID 8 (I): -0.920 0.280 -0.660 -2.163 -1.113 -0.044 RESID 9 (K): -3.838 0.605 1.157 0.159 1.050 -0.284 RESID 10 (C): -7.442 0.322 -1.113 -2.115 14.835 -0.510 RESID 11 (H): -2.066 -0.052 0.445 0.483 -1.286 -0.363 RESID 12 (N): 0.475 -0.098 -0.776 -0.740 -0.082 -0.518 RESID 13 (I): -1.244 -0.107 -1.529 -1.239 0.500 -0.633 RESID 14 (H): -2.316 -0.080 0.813 -0.625 -1.211 -0.395 RESID 15 (C): -2.271 0.606 0.824 -4.780 13.418 0.242 RESID 16 (C): -0.389 0.150 -2.902 -5.296 12.237 0.711 RESID 17 (S): -4.378 -0.027 -0.537 0.519 -0.061 -0.333 RESID 18 (G): 2.969 ----- 0.384 0.193 ----- 0.264 RESID 19 (L): 0.319 0.192 0.405 -0.296 0.921 0.286 RESID 20 (T): 0.879 -0.113 -0.664 -0.423 0.334 1.079 RESID 21 (C): -1.832 0.271 -1.298 -2.761 13.433 0.278 RESID 22 (K): 4.713 0.084 1.687 0.531 -0.083 0.802 RESID 23 (C): 3.889 0.515 -0.498 -2.752 18.064 0.423 RESID 24 (K): 0.441 -0.133 -0.726 0.389 0.051 0.208 RESID 25 (G): 2.389 ----- 0.464 0.222 ----- 0.299 RESID 26 (S): 2.146 -0.033 0.173 0.973 -0.335 0.409 RESID 27 (S): -2.053 0.137 1.128 -0.735 -2.164 -0.015 RESID 28 (C): 6.042 0.435 1.378 -2.963 18.223 -0.329 RESID 29 (V): -0.661 0.131 2.028 -0.348 0.995 0.209 RESID 30 (C): -1.625 -0.018 0.781 -2.388 13.250 -0.670 RESID 31 (R): 2.655 0.095 -0.950 0.420 1.230 1.057 DATA CS_STAT_INFO N RMS: 2.963 ppm Count: 29 Average Difference: 0.240 +/- 3.006 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 33 Average Difference: -0.134 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.127 ppm Count: 30 Average Difference: 0.184 +/- 1.131 ppm DATA CS_STAT_INFO CA RMS: 1.859 ppm Count: 30 Average Difference: 0.851 +/- 1.681 ppm DATA CS_STAT_INFO CB RMS: 8.017 ppm Count: 27 Average Difference: -4.199 +/- 6.959 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 29 Average Difference: -0.087 +/- 0.525 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.720 -0.057 RESID 2 (Y): C 174.244 174.244 173.449 0.795 RESID 2 (Y): CA 58.213 58.213 58.144 0.069 RESID 2 (Y): CB 38.908 38.908 39.824 -0.916 RESID 3 (C): N 117.243 117.243 118.559 -1.316 RESID 3 (C): HA 4.654 4.654 4.698 -0.044 RESID 3 (C): C 171.612 171.612 172.622 -1.010 RESID 3 (C): CA 53.192 53.192 55.358 -2.166 RESID 3 (C): CB 43.550 43.550 31.407 12.143 RESID 3 (C): H 7.731 7.731 7.565 0.166 RESID 4 (A): N 124.308 124.308 123.948 0.360 RESID 4 (A): HA 4.350 4.350 4.307 0.043 RESID 4 (A): C 174.551 174.551 175.570 -1.019 RESID 4 (A): CA 51.686 51.686 50.863 0.823 RESID 4 (A): CB 20.708 20.708 20.610 0.098 RESID 4 (A): H 8.741 8.741 8.018 0.723 RESID 5 (E): N 122.139 122.139 120.086 2.053 RESID 5 (E): HA 4.059 4.059 4.423 -0.364 RESID 5 (E): C 174.552 174.552 176.176 -1.624 RESID 5 (E): CA 55.118 55.118 54.244 0.874 RESID 5 (E): CB 30.822 30.822 32.603 -1.781 RESID 5 (E): H 7.485 7.485 8.381 -0.896 RESID 6 (K): N 118.547 118.547 121.016 -2.469 RESID 6 (K): HA 3.579 3.579 3.733 -0.154 RESID 6 (K): C 177.718 177.718 177.551 0.167 RESID 6 (K): CA 58.722 58.722 58.203 0.519 RESID 6 (K): CB 32.151 32.151 31.854 0.297 RESID 6 (K): H 8.305 8.305 8.525 -0.220 RESID 7 (G): N 112.594 112.594 114.465 -1.871 RESID 7 (G): C 173.076 173.076 174.508 -1.432 RESID 7 (G): CA 45.337 45.337 45.121 0.216 RESID 7 (G): H 9.325 9.325 8.508 0.817 RESID 8 (I): N 123.445 123.445 125.183 -1.738 RESID 8 (I): HA 4.273 4.273 3.924 0.349 RESID 8 (I): C 175.536 175.536 175.580 -0.044 RESID 8 (I): CA 57.706 57.706 60.078 -2.372 RESID 8 (I): CB 35.159 35.159 36.277 -1.118 RESID 8 (I): H 7.891 7.891 7.691 0.200 RESID 9 (K): N 124.612 124.612 127.252 -2.640 RESID 9 (K): HA 4.893 4.893 4.315 0.578 RESID 9 (K): C 177.569 177.569 176.583 0.986 RESID 9 (K): CA 57.835 57.835 57.279 0.556 RESID 9 (K): CB 33.578 33.578 32.621 0.957 RESID 9 (K): H 8.048 8.048 8.142 -0.094 RESID 10 (C): N 113.935 113.935 121.549 -7.614 RESID 10 (C): HA 5.239 5.239 4.847 0.392 RESID 10 (C): C 173.923 173.923 175.084 -1.161 RESID 10 (C): CA 55.007 55.007 57.036 -2.030 RESID 10 (C): CB 44.349 44.349 29.368 14.981 RESID 10 (C): H 7.932 7.932 8.459 -0.527 RESID 11 (H): N 119.702 119.702 121.989 -2.287 RESID 11 (H): HA 4.377 4.377 4.443 -0.066 RESID 11 (H): C 176.326 176.326 175.673 0.653 RESID 11 (H): CA 58.730 58.730 57.539 1.191 RESID 11 (H): CB 29.516 29.516 30.601 -1.085 RESID 11 (H): H 8.308 8.308 8.746 -0.438 RESID 12 (N): N 115.611 115.611 114.939 0.672 RESID 12 (N): HA 4.695 4.695 4.834 -0.139 RESID 12 (N): C 173.674 173.674 174.144 -0.470 RESID 12 (N): CA 52.527 52.527 53.008 -0.481 RESID 12 (N): CB 38.942 38.942 39.423 -0.481 RESID 12 (N): H 7.848 7.848 8.464 -0.616 RESID 13 (I): N 118.184 118.184 120.511 -2.327 RESID 13 (I): HA 4.261 4.261 4.288 -0.027 RESID 13 (I): C 172.744 172.744 174.493 -1.749 RESID 13 (I): CA 59.618 59.618 60.489 -0.871 RESID 13 (I): CB 40.504 40.504 39.832 0.672 RESID 13 (I): H 7.054 7.054 7.590 -0.536 RESID 14 (H): N 120.609 120.609 120.011 0.598 RESID 14 (H): HA 4.717 4.717 4.856 -0.139 RESID 14 (H): C 175.954 175.954 174.533 1.421 RESID 14 (H): CA 54.895 54.895 54.454 0.441 RESID 14 (H): CB 29.829 29.829 31.046 -1.217 RESID 14 (H): H 8.013 8.013 8.000 0.013 RESID 15 (C): N 119.563 119.563 119.448 0.115 RESID 15 (C): HA 5.127 5.127 4.687 0.440 RESID 15 (C): C 176.395 176.395 175.908 0.487 RESID 15 (C): CA 55.568 55.568 59.017 -3.449 RESID 15 (C): CB 40.338 40.338 26.779 13.559 RESID 15 (C): H 9.081 9.081 8.565 0.516 RESID 16 (C): N 121.881 121.881 121.918 -0.037 RESID 16 (C): HA 4.522 4.522 4.348 0.174 RESID 16 (C): C 172.736 172.736 175.829 -3.093 RESID 16 (C): CA 54.177 54.177 59.731 -5.554 RESID 16 (C): CB 40.089 40.089 27.738 12.351 RESID 16 (C): H 9.281 9.281 8.757 0.524 RESID 17 (S): N 113.412 113.412 118.601 -5.189 RESID 17 (S): HA 4.172 4.172 4.266 -0.094 RESID 17 (S): C 175.157 175.157 175.792 -0.635 RESID 17 (S): CA 60.333 60.333 60.009 0.324 RESID 17 (S): CB 63.147 63.147 63.589 -0.442 RESID 17 (S): H 8.285 8.285 8.743 -0.458 RESID 18 (G): N 113.633 113.633 111.790 1.843 RESID 18 (G): C 173.845 173.845 173.633 0.212 RESID 18 (G): CA 44.973 44.973 44.887 0.086 RESID 18 (G): H 8.859 8.859 8.589 0.270 RESID 19 (L): N 120.281 120.281 120.776 -0.495 RESID 19 (L): HA 4.835 4.835 4.587 0.248 RESID 19 (L): C 175.853 175.853 175.704 0.149 RESID 19 (L): CA 53.244 53.244 53.591 -0.347 RESID 19 (L): CB 44.962 44.962 44.109 0.853 RESID 19 (L): H 7.740 7.740 7.688 0.052 RESID 20 (T): N 115.828 115.828 114.941 0.887 RESID 20 (T): HA 4.466 4.466 4.614 -0.148 RESID 20 (T): C 172.641 172.641 173.153 -0.512 RESID 20 (T): CA 61.354 61.354 61.083 0.271 RESID 20 (T): CB 71.582 71.582 71.740 -0.158 RESID 20 (T): H 9.200 9.200 7.946 1.254 RESID 21 (C): N 126.487 126.487 126.876 -0.389 RESID 21 (C): HA 4.649 4.649 4.437 0.212 RESID 21 (C): C 173.243 173.243 175.038 -1.795 RESID 21 (C): CA 55.419 55.419 58.864 -3.445 RESID 21 (C): CB 38.426 38.426 25.234 13.192 RESID 21 (C): H 9.090 9.090 8.816 0.274 RESID 22 (K): N 131.945 131.945 127.130 4.815 RESID 22 (K): HA 4.690 4.690 4.504 0.186 RESID 22 (K): C 176.568 176.568 175.238 1.330 RESID 22 (K): CA 55.210 55.210 54.834 0.376 RESID 22 (K): CB 34.223 34.223 34.016 0.207 RESID 22 (K): H 8.597 8.597 8.078 0.519 RESID 23 (C): N 125.050 125.050 120.613 4.437 RESID 23 (C): HA 5.535 5.535 5.101 0.434 RESID 23 (C): C 174.228 174.228 174.981 -0.753 RESID 23 (C): CA 55.640 55.640 58.284 -2.644 RESID 23 (C): CB 46.201 46.201 29.084 17.117 RESID 23 (C): H 9.120 9.120 8.644 0.476 RESID 24 (K): N 126.053 126.053 126.637 -0.584 RESID 24 (K): HA 4.431 4.431 4.530 -0.099 RESID 24 (K): C 176.675 176.675 177.308 -0.633 RESID 24 (K): CA 55.898 55.898 55.632 0.266 RESID 24 (K): CB 33.498 33.498 32.485 1.013 RESID 24 (K): H 8.648 8.648 8.716 -0.068 RESID 25 (G): N 117.994 117.994 115.900 2.094 RESID 25 (G): C 175.184 175.184 174.905 0.279 RESID 25 (G): CA 46.929 46.929 45.761 1.168 RESID 25 (G): H 9.088 9.088 8.671 0.417 RESID 26 (S): N 120.829 120.829 119.589 1.240 RESID 26 (S): HA 4.450 4.450 4.601 -0.151 RESID 26 (S): C 174.020 174.020 173.594 0.426 RESID 26 (S): CA 58.716 58.716 57.955 0.761 RESID 26 (S): CB 63.592 63.592 63.302 0.290 RESID 26 (S): H 8.861 8.861 8.419 0.442 RESID 27 (S): N 116.445 116.445 116.854 -0.409 RESID 27 (S): HA 4.776 4.776 4.639 0.137 RESID 27 (S): C 173.631 173.631 172.402 1.229 RESID 27 (S): CA 57.139 57.139 57.714 -0.575 RESID 27 (S): CB 63.868 63.868 65.834 -1.966 RESID 27 (S): H 7.768 7.768 7.488 0.280 RESID 28 (C): N 127.587 127.587 122.060 5.527 RESID 28 (C): HA 5.358 5.358 5.120 0.238 RESID 28 (C): C 174.356 174.356 173.289 1.067 RESID 28 (C): CA 55.348 55.348 58.288 -2.941 RESID 28 (C): CB 46.564 46.564 28.549 18.015 RESID 28 (C): H 8.526 8.526 8.865 -0.339 RESID 29 (V): N 121.407 121.407 122.290 -0.883 RESID 29 (V): HA 4.695 4.695 4.487 0.208 RESID 29 (V): C 175.385 175.385 174.344 1.041 RESID 29 (V): CA 60.263 60.263 60.695 -0.432 RESID 29 (V): CB 37.251 37.251 36.800 0.451 RESID 29 (V): H 8.506 8.506 8.283 0.223 RESID 30 (C): N 122.386 122.386 123.758 -1.372 RESID 30 (C): HA 5.017 5.017 4.635 0.382 RESID 30 (C): C 175.349 175.349 174.878 0.471 RESID 30 (C): CA 55.851 55.851 59.201 -3.350 RESID 30 (C): CB 40.564 40.564 25.602 14.962 RESID 30 (C): H 8.074 8.074 8.913 -0.839 RESID 31 (R): N 124.994 124.994 123.557 1.437 RESID 31 (R): HA 4.734 4.734 4.714 0.020 RESID 31 (R): C 174.392 174.392 175.609 -1.217 RESID 31 (R): CA 54.271 54.271 53.428 0.843 RESID 31 (R): CB 34.450 34.450 33.209 1.241 RESID 31 (R): H 9.523 9.523 8.365 1.158 N HA C CA CB H RESID 3 (C): -1.316 -0.044 -1.010 -2.166 12.143 0.166 RESID 4 (A): 0.360 0.043 -1.019 0.823 0.098 0.723 RESID 5 (E): 2.053 -0.364 -1.624 0.874 -1.781 -0.896 RESID 6 (K): -2.469 -0.154 0.167 0.519 0.297 -0.220 RESID 7 (G): -1.871 ----- -1.432 0.216 ----- 0.817 RESID 8 (I): -1.738 0.349 -0.044 -2.372 -1.118 0.200 RESID 9 (K): -2.640 0.578 0.986 0.556 0.957 -0.094 RESID 10 (C): -7.614 0.392 -1.161 -2.030 14.981 -0.527 RESID 11 (H): -2.287 -0.066 0.653 1.191 -1.085 -0.438 RESID 12 (N): 0.672 -0.139 -0.470 -0.481 -0.481 -0.616 RESID 13 (I): -2.327 -0.027 -1.749 -0.871 0.672 -0.536 RESID 14 (H): 0.598 -0.139 1.421 0.441 -1.217 0.013 RESID 15 (C): 0.115 0.440 0.487 -3.449 13.559 0.516 RESID 16 (C): -0.037 0.174 -3.093 -5.554 12.351 0.524 RESID 17 (S): -5.189 -0.094 -0.635 0.324 -0.442 -0.458 RESID 18 (G): 1.843 ----- 0.212 0.086 ----- 0.270 RESID 19 (L): -0.495 0.248 0.149 -0.347 0.853 0.052 RESID 20 (T): 0.887 -0.148 -0.512 0.271 -0.158 1.254 RESID 21 (C): -0.389 0.212 -1.795 -3.445 13.192 0.274 RESID 22 (K): 4.815 0.186 1.330 0.376 0.207 0.519 RESID 23 (C): 4.437 0.434 -0.753 -2.644 17.117 0.476 RESID 24 (K): -0.584 -0.099 -0.633 0.266 1.013 -0.068 RESID 25 (G): 2.094 ----- 0.279 1.168 ----- 0.417 RESID 26 (S): 1.240 -0.151 0.426 0.761 0.290 0.442 RESID 27 (S): -0.409 0.137 1.229 -0.575 -1.966 0.280 RESID 28 (C): 5.527 0.238 1.067 -2.941 18.015 -0.339 RESID 29 (V): -0.883 0.208 1.041 -0.432 0.451 0.223 RESID 30 (C): -1.372 0.382 0.471 -3.350 14.962 -0.839 RESID 31 (R): 1.437 0.020 -1.217 0.843 1.241 1.158 DATA CS_STAT_INFO N RMS: 2.699 ppm Count: 29 Average Difference: 0.191 +/- 2.739 ppm DATA CS_STAT_INFO HA RMS: 0.281 ppm Count: 33 Average Difference: -0.121 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 1.120 ppm Count: 30 Average Difference: 0.214 +/- 1.118 ppm DATA CS_STAT_INFO CA RMS: 1.864 ppm Count: 30 Average Difference: 0.729 +/- 1.745 ppm DATA CS_STAT_INFO CB RMS: 8.030 ppm Count: 27 Average Difference: -4.194 +/- 6.978 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 29 Average Difference: -0.114 +/- 0.551 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.973 -0.310 RESID 2 (Y): C 174.244 174.244 174.116 0.128 RESID 2 (Y): CA 58.213 58.213 56.352 1.861 RESID 2 (Y): CB 38.908 38.908 38.922 -0.014 RESID 3 (C): N 117.243 117.243 116.811 0.432 RESID 3 (C): HA 4.654 4.654 4.802 -0.148 RESID 3 (C): C 171.612 171.612 173.460 -1.848 RESID 3 (C): CA 53.192 53.192 56.465 -3.273 RESID 3 (C): CB 43.550 43.550 31.450 12.100 RESID 3 (C): H 7.731 7.731 8.320 -0.589 RESID 4 (A): N 124.308 124.308 123.448 0.860 RESID 4 (A): HA 4.350 4.350 4.586 -0.236 RESID 4 (A): C 174.551 174.551 176.091 -1.540 RESID 4 (A): CA 51.686 51.686 51.246 0.440 RESID 4 (A): CB 20.708 20.708 20.629 0.079 RESID 4 (A): H 8.741 8.741 8.182 0.559 RESID 5 (E): N 122.139 122.139 120.416 1.723 RESID 5 (E): HA 4.059 4.059 4.471 -0.412 RESID 5 (E): C 174.552 174.552 176.722 -2.170 RESID 5 (E): CA 55.118 55.118 54.170 0.948 RESID 5 (E): CB 30.822 30.822 32.569 -1.747 RESID 5 (E): H 7.485 7.485 8.553 -1.068 RESID 6 (K): N 118.547 118.547 120.683 -2.136 RESID 6 (K): HA 3.579 3.579 3.770 -0.191 RESID 6 (K): C 177.718 177.718 177.521 0.197 RESID 6 (K): CA 58.722 58.722 58.193 0.529 RESID 6 (K): CB 32.151 32.151 31.937 0.214 RESID 6 (K): H 8.305 8.305 8.557 -0.252 RESID 7 (G): N 112.594 112.594 114.304 -1.710 RESID 7 (G): C 173.076 173.076 174.571 -1.495 RESID 7 (G): CA 45.337 45.337 45.140 0.197 RESID 7 (G): H 9.325 9.325 8.507 0.818 RESID 8 (I): N 123.445 123.445 125.181 -1.736 RESID 8 (I): HA 4.273 4.273 3.929 0.344 RESID 8 (I): C 175.536 175.536 175.594 -0.058 RESID 8 (I): CA 57.706 57.706 60.102 -2.397 RESID 8 (I): CB 35.159 35.159 36.301 -1.142 RESID 8 (I): H 7.891 7.891 7.692 0.199 RESID 9 (K): N 124.612 124.612 127.199 -2.587 RESID 9 (K): HA 4.893 4.893 4.258 0.635 RESID 9 (K): C 177.569 177.569 176.506 1.063 RESID 9 (K): CA 57.835 57.835 57.366 0.469 RESID 9 (K): CB 33.578 33.578 32.629 0.949 RESID 9 (K): H 8.048 8.048 8.118 -0.070 RESID 10 (C): N 113.935 113.935 121.500 -7.565 RESID 10 (C): HA 5.239 5.239 4.843 0.396 RESID 10 (C): C 173.923 173.923 175.054 -1.131 RESID 10 (C): CA 55.007 55.007 56.993 -1.986 RESID 10 (C): CB 44.349 44.349 29.435 14.914 RESID 10 (C): H 7.932 7.932 8.432 -0.500 RESID 11 (H): N 119.702 119.702 121.483 -1.781 RESID 11 (H): HA 4.377 4.377 4.438 -0.061 RESID 11 (H): C 176.326 176.326 175.802 0.524 RESID 11 (H): CA 58.730 58.730 57.959 0.771 RESID 11 (H): CB 29.516 29.516 30.436 -0.920 RESID 11 (H): H 8.308 8.308 8.743 -0.435 RESID 12 (N): N 115.611 115.611 115.201 0.410 RESID 12 (N): HA 4.695 4.695 4.789 -0.094 RESID 12 (N): C 173.674 173.674 174.367 -0.693 RESID 12 (N): CA 52.527 52.527 53.122 -0.595 RESID 12 (N): CB 38.942 38.942 39.031 -0.089 RESID 12 (N): H 7.848 7.848 8.371 -0.523 RESID 13 (I): N 118.184 118.184 119.450 -1.266 RESID 13 (I): HA 4.261 4.261 4.265 -0.004 RESID 13 (I): C 172.744 172.744 174.412 -1.668 RESID 13 (I): CA 59.618 59.618 60.447 -0.829 RESID 13 (I): CB 40.504 40.504 39.835 0.669 RESID 13 (I): H 7.054 7.054 7.642 -0.588 RESID 14 (H): N 120.609 120.609 120.125 0.484 RESID 14 (H): HA 4.717 4.717 4.864 -0.147 RESID 14 (H): C 175.954 175.954 174.578 1.376 RESID 14 (H): CA 54.895 54.895 54.484 0.411 RESID 14 (H): CB 29.829 29.829 31.095 -1.266 RESID 14 (H): H 8.013 8.013 8.110 -0.097 RESID 15 (C): N 119.563 119.563 119.831 -0.268 RESID 15 (C): HA 5.127 5.127 4.701 0.426 RESID 15 (C): C 176.395 176.395 175.937 0.458 RESID 15 (C): CA 55.568 55.568 59.018 -3.450 RESID 15 (C): CB 40.338 40.338 26.720 13.618 RESID 15 (C): H 9.081 9.081 8.588 0.493 RESID 16 (C): N 121.881 121.881 121.899 -0.018 RESID 16 (C): HA 4.522 4.522 4.339 0.183 RESID 16 (C): C 172.736 172.736 175.832 -3.096 RESID 16 (C): CA 54.177 54.177 59.744 -5.567 RESID 16 (C): CB 40.089 40.089 27.716 12.373 RESID 16 (C): H 9.281 9.281 8.823 0.458 RESID 17 (S): N 113.412 113.412 118.460 -5.048 RESID 17 (S): HA 4.172 4.172 4.303 -0.131 RESID 17 (S): C 175.157 175.157 175.793 -0.636 RESID 17 (S): CA 60.333 60.333 60.007 0.326 RESID 17 (S): CB 63.147 63.147 63.627 -0.480 RESID 17 (S): H 8.285 8.285 8.751 -0.466 RESID 18 (G): N 113.633 113.633 111.803 1.830 RESID 18 (G): C 173.845 173.845 173.622 0.223 RESID 18 (G): CA 44.973 44.973 44.915 0.058 RESID 18 (G): H 8.859 8.859 8.619 0.240 RESID 19 (L): N 120.281 120.281 120.940 -0.659 RESID 19 (L): HA 4.835 4.835 4.793 0.042 RESID 19 (L): C 175.853 175.853 175.618 0.235 RESID 19 (L): CA 53.244 53.244 53.510 -0.266 RESID 19 (L): CB 44.962 44.962 44.301 0.661 RESID 19 (L): H 7.740 7.740 7.634 0.106 RESID 20 (T): N 115.828 115.828 115.453 0.375 RESID 20 (T): HA 4.466 4.466 4.618 -0.152 RESID 20 (T): C 172.641 172.641 173.176 -0.535 RESID 20 (T): CA 61.354 61.354 61.391 -0.037 RESID 20 (T): CB 71.582 71.582 71.790 -0.208 RESID 20 (T): H 9.200 9.200 8.001 1.199 RESID 21 (C): N 126.487 126.487 127.335 -0.848 RESID 21 (C): HA 4.649 4.649 4.566 0.083 RESID 21 (C): C 173.243 173.243 174.942 -1.699 RESID 21 (C): CA 55.419 55.419 58.645 -3.226 RESID 21 (C): CB 38.426 38.426 25.189 13.237 RESID 21 (C): H 9.090 9.090 8.934 0.156 RESID 22 (K): N 131.945 131.945 127.347 4.598 RESID 22 (K): HA 4.690 4.690 4.554 0.136 RESID 22 (K): C 176.568 176.568 174.989 1.579 RESID 22 (K): CA 55.210 55.210 55.603 -0.393 RESID 22 (K): CB 34.223 34.223 34.855 -0.632 RESID 22 (K): H 8.597 8.597 7.953 0.644 RESID 23 (C): N 125.050 125.050 119.891 5.159 RESID 23 (C): HA 5.535 5.535 5.137 0.398 RESID 23 (C): C 174.228 174.228 174.621 -0.393 RESID 23 (C): CA 55.640 55.640 57.807 -2.167 RESID 23 (C): CB 46.201 46.201 28.770 17.431 RESID 23 (C): H 9.120 9.120 8.650 0.470 RESID 24 (K): N 126.053 126.053 125.512 0.541 RESID 24 (K): HA 4.431 4.431 4.543 -0.112 RESID 24 (K): C 176.675 176.675 177.518 -0.843 RESID 24 (K): CA 55.898 55.898 55.537 0.361 RESID 24 (K): CB 33.498 33.498 32.301 1.197 RESID 24 (K): H 8.648 8.648 8.793 -0.145 RESID 25 (G): N 117.994 117.994 115.286 2.708 RESID 25 (G): C 175.184 175.184 174.955 0.229 RESID 25 (G): CA 46.929 46.929 45.676 1.253 RESID 25 (G): H 9.088 9.088 8.735 0.353 RESID 26 (S): N 120.829 120.829 119.381 1.448 RESID 26 (S): HA 4.450 4.450 4.587 -0.137 RESID 26 (S): C 174.020 174.020 173.185 0.835 RESID 26 (S): CA 58.716 58.716 57.781 0.935 RESID 26 (S): CB 63.592 63.592 63.974 -0.382 RESID 26 (S): H 8.861 8.861 8.645 0.216 RESID 27 (S): N 116.445 116.445 118.212 -1.767 RESID 27 (S): HA 4.776 4.776 4.626 0.150 RESID 27 (S): C 173.631 173.631 172.280 1.351 RESID 27 (S): CA 57.139 57.139 57.761 -0.622 RESID 27 (S): CB 63.868 63.868 65.683 -1.815 RESID 27 (S): H 7.768 7.768 7.535 0.233 RESID 28 (C): N 127.587 127.587 123.370 4.217 RESID 28 (C): HA 5.358 5.358 5.099 0.259 RESID 28 (C): C 174.356 174.356 172.908 1.448 RESID 28 (C): CA 55.348 55.348 58.511 -3.163 RESID 28 (C): CB 46.564 46.564 28.415 18.149 RESID 28 (C): H 8.526 8.526 8.878 -0.352 RESID 29 (V): N 121.407 121.407 124.902 -3.495 RESID 29 (V): HA 4.695 4.695 4.515 0.180 RESID 29 (V): C 175.385 175.385 173.543 1.842 RESID 29 (V): CA 60.263 60.263 60.792 -0.529 RESID 29 (V): CB 37.251 37.251 36.972 0.279 RESID 29 (V): H 8.506 8.506 8.261 0.245 RESID 30 (C): N 122.386 122.386 125.370 -2.984 RESID 30 (C): HA 5.017 5.017 4.795 0.222 RESID 30 (C): C 175.349 175.349 174.507 0.842 RESID 30 (C): CA 55.851 55.851 58.955 -3.104 RESID 30 (C): CB 40.564 40.564 25.599 14.965 RESID 30 (C): H 8.074 8.074 8.898 -0.824 RESID 31 (R): N 124.994 124.994 123.456 1.538 RESID 31 (R): HA 4.734 4.734 4.704 0.030 RESID 31 (R): C 174.392 174.392 175.543 -1.151 RESID 31 (R): CA 54.271 54.271 53.658 0.613 RESID 31 (R): CB 34.450 34.450 33.821 0.630 RESID 31 (R): H 9.523 9.523 8.678 0.845 N HA C CA CB H RESID 3 (C): 0.432 -0.148 -1.848 -3.273 12.100 -0.589 RESID 4 (A): 0.860 -0.236 -1.540 0.440 0.079 0.559 RESID 5 (E): 1.723 -0.412 -2.170 0.948 -1.747 -1.068 RESID 6 (K): -2.136 -0.191 0.197 0.529 0.214 -0.252 RESID 7 (G): -1.710 ----- -1.495 0.197 ----- 0.818 RESID 8 (I): -1.736 0.344 -0.058 -2.397 -1.142 0.199 RESID 9 (K): -2.587 0.635 1.063 0.469 0.949 -0.070 RESID 10 (C): -7.565 0.396 -1.131 -1.986 14.914 -0.500 RESID 11 (H): -1.781 -0.061 0.524 0.771 -0.920 -0.435 RESID 12 (N): 0.410 -0.094 -0.693 -0.595 -0.089 -0.523 RESID 13 (I): -1.266 -0.004 -1.668 -0.829 0.669 -0.588 RESID 14 (H): 0.484 -0.147 1.376 0.411 -1.266 -0.097 RESID 15 (C): -0.268 0.426 0.458 -3.450 13.618 0.493 RESID 16 (C): -0.018 0.183 -3.096 -5.567 12.373 0.458 RESID 17 (S): -5.048 -0.131 -0.636 0.326 -0.480 -0.466 RESID 18 (G): 1.830 ----- 0.223 0.058 ----- 0.240 RESID 19 (L): -0.659 0.042 0.235 -0.266 0.661 0.106 RESID 20 (T): 0.375 -0.152 -0.535 -0.037 -0.208 1.199 RESID 21 (C): -0.848 0.083 -1.699 -3.226 13.237 0.156 RESID 22 (K): 4.598 0.136 1.579 -0.393 -0.632 0.644 RESID 23 (C): 5.159 0.398 -0.393 -2.167 17.431 0.470 RESID 24 (K): 0.541 -0.112 -0.843 0.361 1.197 -0.145 RESID 25 (G): 2.708 ----- 0.229 1.253 ----- 0.353 RESID 26 (S): 1.448 -0.137 0.835 0.935 -0.382 0.216 RESID 27 (S): -1.767 0.150 1.351 -0.622 -1.815 0.233 RESID 28 (C): 4.217 0.259 1.448 -3.163 18.149 -0.352 RESID 29 (V): -3.495 0.180 1.842 -0.529 0.279 0.245 RESID 30 (C): -2.984 0.222 0.842 -3.104 14.965 -0.824 RESID 31 (R): 1.538 0.030 -1.151 0.613 0.630 0.845 DATA CS_STAT_INFO N RMS: 2.726 ppm Count: 29 Average Difference: 0.260 +/- 2.762 ppm DATA CS_STAT_INFO HA RMS: 0.283 ppm Count: 33 Average Difference: -0.084 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 1.259 ppm Count: 30 Average Difference: 0.221 +/- 1.261 ppm DATA CS_STAT_INFO CA RMS: 1.905 ppm Count: 30 Average Difference: 0.748 +/- 1.782 ppm DATA CS_STAT_INFO CB RMS: 8.061 ppm Count: 27 Average Difference: -4.177 +/- 7.026 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 29 Average Difference: -0.046 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.855 -0.192 RESID 2 (Y): C 174.244 174.244 174.177 0.067 RESID 2 (Y): CA 58.213 58.213 57.325 0.888 RESID 2 (Y): CB 38.908 38.908 39.486 -0.578 RESID 3 (C): N 117.243 117.243 118.585 -1.342 RESID 3 (C): HA 4.654 4.654 4.820 -0.166 RESID 3 (C): C 171.612 171.612 173.364 -1.752 RESID 3 (C): CA 53.192 53.192 56.677 -3.485 RESID 3 (C): CB 43.550 43.550 31.384 12.166 RESID 3 (C): H 7.731 7.731 8.341 -0.610 RESID 4 (A): N 124.308 124.308 123.455 0.853 RESID 4 (A): HA 4.350 4.350 4.623 -0.273 RESID 4 (A): C 174.551 174.551 176.060 -1.509 RESID 4 (A): CA 51.686 51.686 51.344 0.342 RESID 4 (A): CB 20.708 20.708 20.689 0.019 RESID 4 (A): H 8.741 8.741 8.314 0.427 RESID 5 (E): N 122.139 122.139 121.613 0.526 RESID 5 (E): HA 4.059 4.059 4.502 -0.443 RESID 5 (E): C 174.552 174.552 175.749 -1.197 RESID 5 (E): CA 55.118 55.118 54.283 0.835 RESID 5 (E): CB 30.822 30.822 32.811 -1.989 RESID 5 (E): H 7.485 7.485 8.398 -0.913 RESID 6 (K): N 118.547 118.547 121.541 -2.994 RESID 6 (K): HA 3.579 3.579 3.932 -0.353 RESID 6 (K): C 177.718 177.718 177.332 0.386 RESID 6 (K): CA 58.722 58.722 58.322 0.400 RESID 6 (K): CB 32.151 32.151 31.631 0.520 RESID 6 (K): H 8.305 8.305 8.734 -0.429 RESID 7 (G): N 112.594 112.594 113.855 -1.261 RESID 7 (G): C 173.076 173.076 174.551 -1.475 RESID 7 (G): CA 45.337 45.337 45.149 0.188 RESID 7 (G): H 9.325 9.325 8.492 0.833 RESID 8 (I): N 123.445 123.445 124.448 -1.003 RESID 8 (I): HA 4.273 4.273 4.008 0.265 RESID 8 (I): C 175.536 175.536 176.147 -0.611 RESID 8 (I): CA 57.706 57.706 59.890 -2.184 RESID 8 (I): CB 35.159 35.159 36.218 -1.059 RESID 8 (I): H 7.891 7.891 7.928 -0.037 RESID 9 (K): N 124.612 124.612 128.402 -3.790 RESID 9 (K): HA 4.893 4.893 4.322 0.571 RESID 9 (K): C 177.569 177.569 176.422 1.147 RESID 9 (K): CA 57.835 57.835 57.551 0.284 RESID 9 (K): CB 33.578 33.578 32.622 0.956 RESID 9 (K): H 8.048 8.048 8.281 -0.233 RESID 10 (C): N 113.935 113.935 121.518 -7.583 RESID 10 (C): HA 5.239 5.239 4.929 0.310 RESID 10 (C): C 173.923 173.923 174.867 -0.944 RESID 10 (C): CA 55.007 55.007 57.179 -2.172 RESID 10 (C): CB 44.349 44.349 29.517 14.832 RESID 10 (C): H 7.932 7.932 8.315 -0.383 RESID 11 (H): N 119.702 119.702 122.644 -2.942 RESID 11 (H): HA 4.377 4.377 4.442 -0.065 RESID 11 (H): C 176.326 176.326 175.560 0.766 RESID 11 (H): CA 58.730 58.730 58.297 0.433 RESID 11 (H): CB 29.516 29.516 30.805 -1.289 RESID 11 (H): H 8.308 8.308 8.900 -0.592 RESID 12 (N): N 115.611 115.611 114.449 1.162 RESID 12 (N): HA 4.695 4.695 4.779 -0.084 RESID 12 (N): C 173.674 173.674 174.338 -0.664 RESID 12 (N): CA 52.527 52.527 52.916 -0.389 RESID 12 (N): CB 38.942 38.942 38.710 0.232 RESID 12 (N): H 7.848 7.848 8.445 -0.597 RESID 13 (I): N 118.184 118.184 120.194 -2.010 RESID 13 (I): HA 4.261 4.261 4.244 0.017 RESID 13 (I): C 172.744 172.744 174.218 -1.474 RESID 13 (I): CA 59.618 59.618 60.597 -0.979 RESID 13 (I): CB 40.504 40.504 40.012 0.492 RESID 13 (I): H 7.054 7.054 7.612 -0.558 RESID 14 (H): N 120.609 120.609 121.893 -1.284 RESID 14 (H): HA 4.717 4.717 4.743 -0.026 RESID 14 (H): C 175.954 175.954 174.753 1.201 RESID 14 (H): CA 54.895 54.895 55.056 -0.161 RESID 14 (H): CB 29.829 29.829 32.422 -2.593 RESID 14 (H): H 8.013 8.013 8.345 -0.332 RESID 15 (C): N 119.563 119.563 119.740 -0.177 RESID 15 (C): HA 5.127 5.127 4.760 0.367 RESID 15 (C): C 176.395 176.395 175.804 0.591 RESID 15 (C): CA 55.568 55.568 58.651 -3.083 RESID 15 (C): CB 40.338 40.338 26.917 13.421 RESID 15 (C): H 9.081 9.081 8.590 0.491 RESID 16 (C): N 121.881 121.881 122.202 -0.321 RESID 16 (C): HA 4.522 4.522 4.385 0.137 RESID 16 (C): C 172.736 172.736 175.672 -2.936 RESID 16 (C): CA 54.177 54.177 59.672 -5.495 RESID 16 (C): CB 40.089 40.089 27.731 12.358 RESID 16 (C): H 9.281 9.281 8.911 0.370 RESID 17 (S): N 113.412 113.412 118.314 -4.902 RESID 17 (S): HA 4.172 4.172 4.280 -0.108 RESID 17 (S): C 175.157 175.157 175.890 -0.733 RESID 17 (S): CA 60.333 60.333 59.887 0.446 RESID 17 (S): CB 63.147 63.147 63.717 -0.570 RESID 17 (S): H 8.285 8.285 8.728 -0.443 RESID 18 (G): N 113.633 113.633 111.101 2.532 RESID 18 (G): C 173.845 173.845 173.669 0.176 RESID 18 (G): CA 44.973 44.973 44.957 0.016 RESID 18 (G): H 8.859 8.859 8.590 0.269 RESID 19 (L): N 120.281 120.281 120.347 -0.066 RESID 19 (L): HA 4.835 4.835 4.592 0.243 RESID 19 (L): C 175.853 175.853 175.760 0.093 RESID 19 (L): CA 53.244 53.244 53.500 -0.256 RESID 19 (L): CB 44.962 44.962 44.391 0.571 RESID 19 (L): H 7.740 7.740 7.500 0.240 RESID 20 (T): N 115.828 115.828 115.153 0.675 RESID 20 (T): HA 4.466 4.466 4.488 -0.022 RESID 20 (T): C 172.641 172.641 173.187 -0.546 RESID 20 (T): CA 61.354 61.354 61.157 0.197 RESID 20 (T): CB 71.582 71.582 71.081 0.501 RESID 20 (T): H 9.200 9.200 8.013 1.187 RESID 21 (C): N 126.487 126.487 128.007 -1.520 RESID 21 (C): HA 4.649 4.649 4.287 0.362 RESID 21 (C): C 173.243 173.243 174.755 -1.512 RESID 21 (C): CA 55.419 55.419 58.486 -3.067 RESID 21 (C): CB 38.426 38.426 24.866 13.559 RESID 21 (C): H 9.090 9.090 8.703 0.387 RESID 22 (K): N 131.945 131.945 127.355 4.590 RESID 22 (K): HA 4.690 4.690 4.606 0.084 RESID 22 (K): C 176.568 176.568 174.853 1.715 RESID 22 (K): CA 55.210 55.210 54.798 0.412 RESID 22 (K): CB 34.223 34.223 34.407 -0.184 RESID 22 (K): H 8.597 8.597 7.872 0.725 RESID 23 (C): N 125.050 125.050 120.457 4.593 RESID 23 (C): HA 5.535 5.535 5.000 0.535 RESID 23 (C): C 174.228 174.228 174.697 -0.469 RESID 23 (C): CA 55.640 55.640 58.486 -2.845 RESID 23 (C): CB 46.201 46.201 28.279 17.922 RESID 23 (C): H 9.120 9.120 8.710 0.410 RESID 24 (K): N 126.053 126.053 126.446 -0.393 RESID 24 (K): HA 4.431 4.431 4.439 -0.008 RESID 24 (K): C 176.675 176.675 177.286 -0.611 RESID 24 (K): CA 55.898 55.898 55.442 0.456 RESID 24 (K): CB 33.498 33.498 32.072 1.426 RESID 24 (K): H 8.648 8.648 8.637 0.011 RESID 25 (G): N 117.994 117.994 114.910 3.084 RESID 25 (G): C 175.184 175.184 175.101 0.083 RESID 25 (G): CA 46.929 46.929 45.467 1.462 RESID 25 (G): H 9.088 9.088 8.544 0.544 RESID 26 (S): N 120.829 120.829 117.846 2.983 RESID 26 (S): HA 4.450 4.450 4.528 -0.078 RESID 26 (S): C 174.020 174.020 173.198 0.822 RESID 26 (S): CA 58.716 58.716 57.718 0.998 RESID 26 (S): CB 63.592 63.592 63.825 -0.233 RESID 26 (S): H 8.861 8.861 8.428 0.433 RESID 27 (S): N 116.445 116.445 118.027 -1.582 RESID 27 (S): HA 4.776 4.776 4.582 0.194 RESID 27 (S): C 173.631 173.631 172.337 1.294 RESID 27 (S): CA 57.139 57.139 57.273 -0.134 RESID 27 (S): CB 63.868 63.868 65.135 -1.267 RESID 27 (S): H 7.768 7.768 7.537 0.231 RESID 28 (C): N 127.587 127.587 122.188 5.399 RESID 28 (C): HA 5.358 5.358 4.970 0.388 RESID 28 (C): C 174.356 174.356 172.897 1.459 RESID 28 (C): CA 55.348 55.348 58.116 -2.768 RESID 28 (C): CB 46.564 46.564 28.468 18.096 RESID 28 (C): H 8.526 8.526 8.787 -0.261 RESID 29 (V): N 121.407 121.407 122.105 -0.698 RESID 29 (V): HA 4.695 4.695 4.579 0.116 RESID 29 (V): C 175.385 175.385 173.399 1.986 RESID 29 (V): CA 60.263 60.263 60.366 -0.103 RESID 29 (V): CB 37.251 37.251 36.099 1.152 RESID 29 (V): H 8.506 8.506 8.222 0.284 RESID 30 (C): N 122.386 122.386 124.669 -2.283 RESID 30 (C): HA 5.017 5.017 4.630 0.387 RESID 30 (C): C 175.349 175.349 174.609 0.740 RESID 30 (C): CA 55.851 55.851 58.819 -2.969 RESID 30 (C): CB 40.564 40.564 26.061 14.503 RESID 30 (C): H 8.074 8.074 8.692 -0.618 RESID 31 (R): N 124.994 124.994 123.482 1.512 RESID 31 (R): HA 4.734 4.734 4.690 0.044 RESID 31 (R): C 174.392 174.392 175.226 -0.834 RESID 31 (R): CA 54.271 54.271 53.905 0.366 RESID 31 (R): CB 34.450 34.450 33.823 0.627 RESID 31 (R): H 9.523 9.523 8.208 1.315 N HA C CA CB H RESID 3 (C): -1.342 -0.166 -1.752 -3.485 12.166 -0.610 RESID 4 (A): 0.853 -0.273 -1.509 0.342 0.019 0.427 RESID 5 (E): 0.526 -0.443 -1.197 0.835 -1.989 -0.913 RESID 6 (K): -2.994 -0.353 0.386 0.400 0.520 -0.429 RESID 7 (G): -1.261 ----- -1.475 0.188 ----- 0.833 RESID 8 (I): -1.003 0.265 -0.611 -2.184 -1.059 -0.037 RESID 9 (K): -3.790 0.571 1.147 0.284 0.956 -0.233 RESID 10 (C): -7.583 0.310 -0.944 -2.172 14.832 -0.383 RESID 11 (H): -2.942 -0.065 0.766 0.433 -1.289 -0.592 RESID 12 (N): 1.162 -0.084 -0.664 -0.389 0.232 -0.597 RESID 13 (I): -2.010 0.017 -1.474 -0.979 0.492 -0.558 RESID 14 (H): -1.284 -0.026 1.201 -0.161 -2.593 -0.332 RESID 15 (C): -0.177 0.367 0.591 -3.083 13.421 0.491 RESID 16 (C): -0.321 0.137 -2.936 -5.495 12.358 0.370 RESID 17 (S): -4.902 -0.108 -0.733 0.446 -0.570 -0.443 RESID 18 (G): 2.532 ----- 0.176 0.016 ----- 0.269 RESID 19 (L): -0.066 0.243 0.093 -0.256 0.571 0.240 RESID 20 (T): 0.675 -0.022 -0.546 0.197 0.501 1.187 RESID 21 (C): -1.520 0.362 -1.512 -3.067 13.559 0.387 RESID 22 (K): 4.590 0.084 1.715 0.412 -0.184 0.725 RESID 23 (C): 4.593 0.535 -0.469 -2.845 17.922 0.410 RESID 24 (K): -0.393 -0.008 -0.611 0.456 1.426 0.011 RESID 25 (G): 3.084 ----- 0.083 1.462 ----- 0.544 RESID 26 (S): 2.983 -0.078 0.822 0.998 -0.233 0.433 RESID 27 (S): -1.582 0.194 1.294 -0.134 -1.267 0.231 RESID 28 (C): 5.399 0.388 1.459 -2.768 18.096 -0.261 RESID 29 (V): -0.698 0.116 1.986 -0.103 1.152 0.284 RESID 30 (C): -2.283 0.387 0.740 -2.969 14.503 -0.618 RESID 31 (R): 1.512 0.044 -0.834 0.366 0.627 1.315 DATA CS_STAT_INFO N RMS: 2.851 ppm Count: 29 Average Difference: 0.284 +/- 2.887 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 33 Average Difference: -0.110 +/- 0.278 ppm DATA CS_STAT_INFO C RMS: 1.179 ppm Count: 30 Average Difference: 0.158 +/- 1.188 ppm DATA CS_STAT_INFO CA RMS: 1.848 ppm Count: 30 Average Difference: 0.746 +/- 1.720 ppm DATA CS_STAT_INFO CB RMS: 8.086 ppm Count: 27 Average Difference: -4.207 +/- 7.037 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 29 Average Difference: -0.074 +/- 0.573 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.835 -0.172 RESID 2 (Y): C 174.244 174.244 173.872 0.372 RESID 2 (Y): CA 58.213 58.213 57.864 0.349 RESID 2 (Y): CB 38.908 38.908 40.105 -1.197 RESID 3 (C): N 117.243 117.243 120.642 -3.399 RESID 3 (C): HA 4.654 4.654 5.042 -0.388 RESID 3 (C): C 171.612 171.612 172.930 -1.318 RESID 3 (C): CA 53.192 53.192 55.844 -2.652 RESID 3 (C): CB 43.550 43.550 31.367 12.183 RESID 3 (C): H 7.731 7.731 7.889 -0.158 RESID 4 (A): N 124.308 124.308 124.288 0.020 RESID 4 (A): HA 4.350 4.350 4.442 -0.092 RESID 4 (A): C 174.551 174.551 176.025 -1.474 RESID 4 (A): CA 51.686 51.686 51.333 0.353 RESID 4 (A): CB 20.708 20.708 20.598 0.110 RESID 4 (A): H 8.741 8.741 8.376 0.365 RESID 5 (E): N 122.139 122.139 119.997 2.142 RESID 5 (E): HA 4.059 4.059 4.450 -0.391 RESID 5 (E): C 174.552 174.552 176.588 -2.036 RESID 5 (E): CA 55.118 55.118 54.192 0.926 RESID 5 (E): CB 30.822 30.822 32.887 -2.065 RESID 5 (E): H 7.485 7.485 8.466 -0.981 RESID 6 (K): N 118.547 118.547 121.240 -2.693 RESID 6 (K): HA 3.579 3.579 3.693 -0.114 RESID 6 (K): C 177.718 177.718 177.659 0.059 RESID 6 (K): CA 58.722 58.722 58.241 0.481 RESID 6 (K): CB 32.151 32.151 31.702 0.449 RESID 6 (K): H 8.305 8.305 8.528 -0.223 RESID 7 (G): N 112.594 112.594 114.423 -1.829 RESID 7 (G): C 173.076 173.076 174.522 -1.446 RESID 7 (G): CA 45.337 45.337 45.105 0.233 RESID 7 (G): H 9.325 9.325 8.509 0.816 RESID 8 (I): N 123.445 123.445 125.309 -1.864 RESID 8 (I): HA 4.273 4.273 3.938 0.335 RESID 8 (I): C 175.536 175.536 175.592 -0.056 RESID 8 (I): CA 57.706 57.706 60.160 -2.454 RESID 8 (I): CB 35.159 35.159 36.384 -1.225 RESID 8 (I): H 7.891 7.891 7.829 0.062 RESID 9 (K): N 124.612 124.612 127.343 -2.731 RESID 9 (K): HA 4.893 4.893 4.347 0.546 RESID 9 (K): C 177.569 177.569 176.650 0.919 RESID 9 (K): CA 57.835 57.835 57.336 0.499 RESID 9 (K): CB 33.578 33.578 32.734 0.843 RESID 9 (K): H 8.048 8.048 8.179 -0.131 RESID 10 (C): N 113.935 113.935 121.635 -7.700 RESID 10 (C): HA 5.239 5.239 4.980 0.259 RESID 10 (C): C 173.923 173.923 175.072 -1.149 RESID 10 (C): CA 55.007 55.007 57.156 -2.149 RESID 10 (C): CB 44.349 44.349 29.418 14.931 RESID 10 (C): H 7.932 7.932 8.542 -0.610 RESID 11 (H): N 119.702 119.702 121.816 -2.114 RESID 11 (H): HA 4.377 4.377 4.483 -0.106 RESID 11 (H): C 176.326 176.326 175.583 0.743 RESID 11 (H): CA 58.730 58.730 58.163 0.568 RESID 11 (H): CB 29.516 29.516 30.656 -1.140 RESID 11 (H): H 8.308 8.308 8.798 -0.490 RESID 12 (N): N 115.611 115.611 115.445 0.166 RESID 12 (N): HA 4.695 4.695 4.785 -0.090 RESID 12 (N): C 173.674 173.674 174.223 -0.549 RESID 12 (N): CA 52.527 52.527 53.114 -0.587 RESID 12 (N): CB 38.942 38.942 39.264 -0.322 RESID 12 (N): H 7.848 7.848 8.356 -0.508 RESID 13 (I): N 118.184 118.184 119.189 -1.005 RESID 13 (I): HA 4.261 4.261 4.110 0.151 RESID 13 (I): C 172.744 172.744 174.405 -1.661 RESID 13 (I): CA 59.618 59.618 60.436 -0.818 RESID 13 (I): CB 40.504 40.504 39.795 0.709 RESID 13 (I): H 7.054 7.054 7.721 -0.667 RESID 14 (H): N 120.609 120.609 121.811 -1.202 RESID 14 (H): HA 4.717 4.717 4.775 -0.058 RESID 14 (H): C 175.954 175.954 174.787 1.167 RESID 14 (H): CA 54.895 54.895 54.467 0.428 RESID 14 (H): CB 29.829 29.829 31.942 -2.113 RESID 14 (H): H 8.013 8.013 8.141 -0.128 RESID 15 (C): N 119.563 119.563 119.464 0.099 RESID 15 (C): HA 5.127 5.127 4.886 0.241 RESID 15 (C): C 176.395 176.395 175.839 0.556 RESID 15 (C): CA 55.568 55.568 58.707 -3.139 RESID 15 (C): CB 40.338 40.338 26.941 13.397 RESID 15 (C): H 9.081 9.081 8.626 0.455 RESID 16 (C): N 121.881 121.881 122.054 -0.173 RESID 16 (C): HA 4.522 4.522 4.379 0.143 RESID 16 (C): C 172.736 172.736 175.812 -3.076 RESID 16 (C): CA 54.177 54.177 60.006 -5.829 RESID 16 (C): CB 40.089 40.089 27.882 12.207 RESID 16 (C): H 9.281 9.281 8.842 0.439 RESID 17 (S): N 113.412 113.412 118.462 -5.050 RESID 17 (S): HA 4.172 4.172 4.227 -0.055 RESID 17 (S): C 175.157 175.157 175.764 -0.607 RESID 17 (S): CA 60.333 60.333 59.941 0.392 RESID 17 (S): CB 63.147 63.147 63.703 -0.556 RESID 17 (S): H 8.285 8.285 8.725 -0.440 RESID 18 (G): N 113.633 113.633 111.770 1.863 RESID 18 (G): C 173.845 173.845 173.657 0.188 RESID 18 (G): CA 44.973 44.973 44.956 0.017 RESID 18 (G): H 8.859 8.859 8.572 0.287 RESID 19 (L): N 120.281 120.281 120.863 -0.582 RESID 19 (L): HA 4.835 4.835 4.803 0.032 RESID 19 (L): C 175.853 175.853 175.729 0.124 RESID 19 (L): CA 53.244 53.244 53.646 -0.402 RESID 19 (L): CB 44.962 44.962 44.033 0.929 RESID 19 (L): H 7.740 7.740 7.723 0.017 RESID 20 (T): N 115.828 115.828 115.546 0.282 RESID 20 (T): HA 4.466 4.466 4.557 -0.091 RESID 20 (T): C 172.641 172.641 173.192 -0.551 RESID 20 (T): CA 61.354 61.354 61.200 0.154 RESID 20 (T): CB 71.582 71.582 71.608 -0.025 RESID 20 (T): H 9.200 9.200 7.990 1.210 RESID 21 (C): N 126.487 126.487 126.734 -0.247 RESID 21 (C): HA 4.649 4.649 4.352 0.297 RESID 21 (C): C 173.243 173.243 174.967 -1.724 RESID 21 (C): CA 55.419 55.419 59.114 -3.695 RESID 21 (C): CB 38.426 38.426 25.385 13.041 RESID 21 (C): H 9.090 9.090 8.691 0.399 RESID 22 (K): N 131.945 131.945 127.030 4.915 RESID 22 (K): HA 4.690 4.690 4.494 0.196 RESID 22 (K): C 176.568 176.568 175.141 1.427 RESID 22 (K): CA 55.210 55.210 54.979 0.231 RESID 22 (K): CB 34.223 34.223 34.341 -0.118 RESID 22 (K): H 8.597 8.597 8.087 0.510 RESID 23 (C): N 125.050 125.050 120.278 4.772 RESID 23 (C): HA 5.535 5.535 5.046 0.489 RESID 23 (C): C 174.228 174.228 174.721 -0.493 RESID 23 (C): CA 55.640 55.640 58.399 -2.759 RESID 23 (C): CB 46.201 46.201 29.175 17.026 RESID 23 (C): H 9.120 9.120 8.614 0.506 RESID 24 (K): N 126.053 126.053 126.574 -0.521 RESID 24 (K): HA 4.431 4.431 4.496 -0.065 RESID 24 (K): C 176.675 176.675 177.304 -0.629 RESID 24 (K): CA 55.898 55.898 55.350 0.548 RESID 24 (K): CB 33.498 33.498 32.683 0.815 RESID 24 (K): H 8.648 8.648 8.652 -0.004 RESID 25 (G): N 117.994 117.994 116.596 1.398 RESID 25 (G): C 175.184 175.184 174.781 0.403 RESID 25 (G): CA 46.929 46.929 46.005 0.924 RESID 25 (G): H 9.088 9.088 8.744 0.344 RESID 26 (S): N 120.829 120.829 118.973 1.856 RESID 26 (S): HA 4.450 4.450 4.490 -0.040 RESID 26 (S): C 174.020 174.020 173.996 0.024 RESID 26 (S): CA 58.716 58.716 58.124 0.592 RESID 26 (S): CB 63.592 63.592 63.792 -0.200 RESID 26 (S): H 8.861 8.861 8.394 0.467 RESID 27 (S): N 116.445 116.445 117.595 -1.150 RESID 27 (S): HA 4.776 4.776 4.607 0.169 RESID 27 (S): C 173.631 173.631 172.638 0.993 RESID 27 (S): CA 57.139 57.139 57.835 -0.696 RESID 27 (S): CB 63.868 63.868 65.721 -1.853 RESID 27 (S): H 7.768 7.768 7.437 0.331 RESID 28 (C): N 127.587 127.587 121.860 5.727 RESID 28 (C): HA 5.358 5.358 5.032 0.326 RESID 28 (C): C 174.356 174.356 173.280 1.076 RESID 28 (C): CA 55.348 55.348 58.215 -2.866 RESID 28 (C): CB 46.564 46.564 28.439 18.125 RESID 28 (C): H 8.526 8.526 8.802 -0.276 RESID 29 (V): N 121.407 121.407 122.397 -0.990 RESID 29 (V): HA 4.695 4.695 4.499 0.196 RESID 29 (V): C 175.385 175.385 174.514 0.871 RESID 29 (V): CA 60.263 60.263 60.517 -0.253 RESID 29 (V): CB 37.251 37.251 36.859 0.392 RESID 29 (V): H 8.506 8.506 8.118 0.388 RESID 30 (C): N 122.386 122.386 124.530 -2.144 RESID 30 (C): HA 5.017 5.017 4.611 0.406 RESID 30 (C): C 175.349 175.349 174.554 0.795 RESID 30 (C): CA 55.851 55.851 59.488 -3.637 RESID 30 (C): CB 40.564 40.564 25.360 15.204 RESID 30 (C): H 8.074 8.074 8.925 -0.851 RESID 31 (R): N 124.994 124.994 124.934 0.060 RESID 31 (R): HA 4.734 4.734 4.718 0.016 RESID 31 (R): C 174.392 174.392 175.110 -0.718 RESID 31 (R): CA 54.271 54.271 54.526 -0.255 RESID 31 (R): CB 34.450 34.450 34.410 0.040 RESID 31 (R): H 9.523 9.523 8.426 1.097 N HA C CA CB H RESID 3 (C): -3.399 -0.388 -1.318 -2.652 12.183 -0.158 RESID 4 (A): 0.020 -0.092 -1.474 0.353 0.110 0.365 RESID 5 (E): 2.142 -0.391 -2.036 0.926 -2.065 -0.981 RESID 6 (K): -2.693 -0.114 0.059 0.481 0.449 -0.223 RESID 7 (G): -1.829 ----- -1.446 0.233 ----- 0.816 RESID 8 (I): -1.864 0.335 -0.056 -2.454 -1.225 0.062 RESID 9 (K): -2.731 0.546 0.919 0.499 0.843 -0.131 RESID 10 (C): -7.700 0.259 -1.149 -2.149 14.931 -0.610 RESID 11 (H): -2.114 -0.106 0.743 0.568 -1.140 -0.490 RESID 12 (N): 0.166 -0.090 -0.549 -0.587 -0.322 -0.508 RESID 13 (I): -1.005 0.151 -1.661 -0.818 0.709 -0.667 RESID 14 (H): -1.202 -0.058 1.167 0.428 -2.113 -0.128 RESID 15 (C): 0.099 0.241 0.556 -3.139 13.397 0.455 RESID 16 (C): -0.173 0.143 -3.076 -5.829 12.207 0.439 RESID 17 (S): -5.050 -0.055 -0.607 0.392 -0.556 -0.440 RESID 18 (G): 1.863 ----- 0.188 0.017 ----- 0.287 RESID 19 (L): -0.582 0.032 0.124 -0.402 0.929 0.017 RESID 20 (T): 0.282 -0.091 -0.551 0.154 -0.025 1.210 RESID 21 (C): -0.247 0.297 -1.724 -3.695 13.041 0.399 RESID 22 (K): 4.915 0.196 1.427 0.231 -0.118 0.510 RESID 23 (C): 4.772 0.489 -0.493 -2.759 17.026 0.506 RESID 24 (K): -0.521 -0.065 -0.629 0.548 0.815 -0.004 RESID 25 (G): 1.398 ----- 0.403 0.924 ----- 0.344 RESID 26 (S): 1.856 -0.040 0.024 0.592 -0.200 0.467 RESID 27 (S): -1.150 0.169 0.993 -0.696 -1.853 0.331 RESID 28 (C): 5.727 0.326 1.076 -2.866 18.125 -0.276 RESID 29 (V): -0.990 0.196 0.871 -0.253 0.392 0.388 RESID 30 (C): -2.144 0.406 0.795 -3.637 15.204 -0.851 RESID 31 (R): 0.060 0.016 -0.718 -0.255 0.040 1.097 DATA CS_STAT_INFO N RMS: 2.790 ppm Count: 29 Average Difference: 0.417 +/- 2.807 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 33 Average Difference: -0.111 +/- 0.263 ppm DATA CS_STAT_INFO C RMS: 1.122 ppm Count: 30 Average Difference: 0.259 +/- 1.111 ppm DATA CS_STAT_INFO CA RMS: 1.914 ppm Count: 30 Average Difference: 0.850 +/- 1.744 ppm DATA CS_STAT_INFO CB RMS: 8.026 ppm Count: 27 Average Difference: -4.059 +/- 7.057 ppm DATA CS_STAT_INFO HN RMS: 0.545 ppm Count: 29 Average Difference: -0.077 +/- 0.549 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.802 -0.139 RESID 2 (Y): C 174.244 174.244 174.310 -0.066 RESID 2 (Y): CA 58.213 58.213 57.360 0.853 RESID 2 (Y): CB 38.908 38.908 39.490 -0.582 RESID 3 (C): N 117.243 117.243 117.925 -0.682 RESID 3 (C): HA 4.654 4.654 4.766 -0.112 RESID 3 (C): C 171.612 171.612 173.713 -2.101 RESID 3 (C): CA 53.192 53.192 56.358 -3.166 RESID 3 (C): CB 43.550 43.550 30.954 12.596 RESID 3 (C): H 7.731 7.731 8.555 -0.824 RESID 4 (A): N 124.308 124.308 123.860 0.448 RESID 4 (A): HA 4.350 4.350 4.462 -0.112 RESID 4 (A): C 174.551 174.551 175.627 -1.076 RESID 4 (A): CA 51.686 51.686 51.593 0.093 RESID 4 (A): CB 20.708 20.708 19.718 0.990 RESID 4 (A): H 8.741 8.741 8.460 0.281 RESID 5 (E): N 122.139 122.139 119.386 2.753 RESID 5 (E): HA 4.059 4.059 4.529 -0.470 RESID 5 (E): C 174.552 174.552 176.451 -1.899 RESID 5 (E): CA 55.118 55.118 54.557 0.561 RESID 5 (E): CB 30.822 30.822 32.334 -1.512 RESID 5 (E): H 7.485 7.485 8.549 -1.064 RESID 6 (K): N 118.547 118.547 121.711 -3.164 RESID 6 (K): HA 3.579 3.579 3.880 -0.301 RESID 6 (K): C 177.718 177.718 177.517 0.201 RESID 6 (K): CA 58.722 58.722 58.458 0.264 RESID 6 (K): CB 32.151 32.151 31.821 0.330 RESID 6 (K): H 8.305 8.305 8.622 -0.317 RESID 7 (G): N 112.594 112.594 113.842 -1.248 RESID 7 (G): C 173.076 173.076 174.524 -1.448 RESID 7 (G): CA 45.337 45.337 45.050 0.287 RESID 7 (G): H 9.325 9.325 8.526 0.799 RESID 8 (I): N 123.445 123.445 124.416 -0.971 RESID 8 (I): HA 4.273 4.273 3.994 0.279 RESID 8 (I): C 175.536 175.536 176.188 -0.652 RESID 8 (I): CA 57.706 57.706 59.891 -2.185 RESID 8 (I): CB 35.159 35.159 36.352 -1.193 RESID 8 (I): H 7.891 7.891 8.035 -0.144 RESID 9 (K): N 124.612 124.612 128.462 -3.850 RESID 9 (K): HA 4.893 4.893 4.320 0.573 RESID 9 (K): C 177.569 177.569 176.439 1.130 RESID 9 (K): CA 57.835 57.835 57.600 0.235 RESID 9 (K): CB 33.578 33.578 32.482 1.096 RESID 9 (K): H 8.048 8.048 8.342 -0.294 RESID 10 (C): N 113.935 113.935 121.606 -7.671 RESID 10 (C): HA 5.239 5.239 4.889 0.350 RESID 10 (C): C 173.923 173.923 175.091 -1.168 RESID 10 (C): CA 55.007 55.007 57.044 -2.037 RESID 10 (C): CB 44.349 44.349 29.481 14.868 RESID 10 (C): H 7.932 7.932 8.472 -0.540 RESID 11 (H): N 119.702 119.702 121.924 -2.222 RESID 11 (H): HA 4.377 4.377 4.510 -0.133 RESID 11 (H): C 176.326 176.326 175.551 0.775 RESID 11 (H): CA 58.730 58.730 57.649 1.081 RESID 11 (H): CB 29.516 29.516 30.644 -1.128 RESID 11 (H): H 8.308 8.308 8.778 -0.470 RESID 12 (N): N 115.611 115.611 115.422 0.189 RESID 12 (N): HA 4.695 4.695 4.838 -0.143 RESID 12 (N): C 173.674 173.674 173.997 -0.323 RESID 12 (N): CA 52.527 52.527 52.697 -0.170 RESID 12 (N): CB 38.942 38.942 39.991 -1.049 RESID 12 (N): H 7.848 7.848 8.417 -0.569 RESID 13 (I): N 118.184 118.184 120.114 -1.930 RESID 13 (I): HA 4.261 4.261 3.930 0.331 RESID 13 (I): C 172.744 172.744 174.288 -1.544 RESID 13 (I): CA 59.618 59.618 59.855 -0.237 RESID 13 (I): CB 40.504 40.504 39.947 0.557 RESID 13 (I): H 7.054 7.054 7.457 -0.403 RESID 14 (H): N 120.609 120.609 122.445 -1.836 RESID 14 (H): HA 4.717 4.717 4.778 -0.061 RESID 14 (H): C 175.954 175.954 175.119 0.835 RESID 14 (H): CA 54.895 54.895 54.558 0.337 RESID 14 (H): CB 29.829 29.829 30.810 -0.981 RESID 14 (H): H 8.013 8.013 7.980 0.033 RESID 15 (C): N 119.563 119.563 123.241 -3.678 RESID 15 (C): HA 5.127 5.127 4.375 0.752 RESID 15 (C): C 176.395 176.395 175.764 0.631 RESID 15 (C): CA 55.568 55.568 60.662 -5.094 RESID 15 (C): CB 40.338 40.338 26.709 13.629 RESID 15 (C): H 9.081 9.081 8.903 0.178 RESID 16 (C): N 121.881 121.881 124.289 -2.408 RESID 16 (C): HA 4.522 4.522 4.328 0.194 RESID 16 (C): C 172.736 172.736 175.941 -3.205 RESID 16 (C): CA 54.177 54.177 60.029 -5.851 RESID 16 (C): CB 40.089 40.089 28.054 12.035 RESID 16 (C): H 9.281 9.281 8.538 0.743 RESID 17 (S): N 113.412 113.412 116.268 -2.856 RESID 17 (S): HA 4.172 4.172 4.178 -0.006 RESID 17 (S): C 175.157 175.157 175.874 -0.717 RESID 17 (S): CA 60.333 60.333 60.546 -0.213 RESID 17 (S): CB 63.147 63.147 63.254 -0.107 RESID 17 (S): H 8.285 8.285 8.542 -0.257 RESID 18 (G): N 113.633 113.633 113.271 0.362 RESID 18 (G): C 173.845 173.845 173.350 0.495 RESID 18 (G): CA 44.973 44.973 44.774 0.199 RESID 18 (G): H 8.859 8.859 8.604 0.255 RESID 19 (L): N 120.281 120.281 119.752 0.529 RESID 19 (L): HA 4.835 4.835 4.890 -0.055 RESID 19 (L): C 175.853 175.853 176.003 -0.150 RESID 19 (L): CA 53.244 53.244 53.433 -0.189 RESID 19 (L): CB 44.962 44.962 45.199 -0.237 RESID 19 (L): H 7.740 7.740 7.460 0.280 RESID 20 (T): N 115.828 115.828 115.872 -0.044 RESID 20 (T): HA 4.466 4.466 4.558 -0.092 RESID 20 (T): C 172.641 172.641 173.230 -0.589 RESID 20 (T): CA 61.354 61.354 61.274 0.080 RESID 20 (T): CB 71.582 71.582 70.820 0.761 RESID 20 (T): H 9.200 9.200 8.247 0.953 RESID 21 (C): N 126.487 126.487 127.885 -1.398 RESID 21 (C): HA 4.649 4.649 4.292 0.357 RESID 21 (C): C 173.243 173.243 174.716 -1.473 RESID 21 (C): CA 55.419 55.419 59.183 -3.764 RESID 21 (C): CB 38.426 38.426 25.104 13.322 RESID 21 (C): H 9.090 9.090 8.896 0.194 RESID 22 (K): N 131.945 131.945 127.152 4.793 RESID 22 (K): HA 4.690 4.690 4.531 0.159 RESID 22 (K): C 176.568 176.568 175.138 1.430 RESID 22 (K): CA 55.210 55.210 54.982 0.228 RESID 22 (K): CB 34.223 34.223 34.752 -0.528 RESID 22 (K): H 8.597 8.597 8.090 0.507 RESID 23 (C): N 125.050 125.050 120.089 4.961 RESID 23 (C): HA 5.535 5.535 5.050 0.485 RESID 23 (C): C 174.228 174.228 174.637 -0.409 RESID 23 (C): CA 55.640 55.640 58.150 -2.510 RESID 23 (C): CB 46.201 46.201 28.964 17.237 RESID 23 (C): H 9.120 9.120 8.595 0.525 RESID 24 (K): N 126.053 126.053 125.065 0.988 RESID 24 (K): HA 4.431 4.431 4.633 -0.202 RESID 24 (K): C 176.675 176.675 177.445 -0.770 RESID 24 (K): CA 55.898 55.898 55.104 0.794 RESID 24 (K): CB 33.498 33.498 33.989 -0.491 RESID 24 (K): H 8.648 8.648 8.417 0.231 RESID 25 (G): N 117.994 117.994 115.468 2.526 RESID 25 (G): C 175.184 175.184 175.077 0.107 RESID 25 (G): CA 46.929 46.929 46.783 0.146 RESID 25 (G): H 9.088 9.088 8.815 0.273 RESID 26 (S): N 120.829 120.829 119.511 1.318 RESID 26 (S): HA 4.450 4.450 4.529 -0.079 RESID 26 (S): C 174.020 174.020 173.200 0.820 RESID 26 (S): CA 58.716 58.716 57.701 1.015 RESID 26 (S): CB 63.592 63.592 63.932 -0.340 RESID 26 (S): H 8.861 8.861 8.450 0.411 RESID 27 (S): N 116.445 116.445 117.854 -1.409 RESID 27 (S): HA 4.776 4.776 4.669 0.107 RESID 27 (S): C 173.631 173.631 172.389 1.242 RESID 27 (S): CA 57.139 57.139 57.649 -0.510 RESID 27 (S): CB 63.868 63.868 66.007 -2.139 RESID 27 (S): H 7.768 7.768 8.047 -0.279 RESID 28 (C): N 127.587 127.587 121.980 5.607 RESID 28 (C): HA 5.358 5.358 5.063 0.295 RESID 28 (C): C 174.356 174.356 173.065 1.291 RESID 28 (C): CA 55.348 55.348 58.585 -3.237 RESID 28 (C): CB 46.564 46.564 28.548 18.016 RESID 28 (C): H 8.526 8.526 8.910 -0.384 RESID 29 (V): N 121.407 121.407 122.617 -1.210 RESID 29 (V): HA 4.695 4.695 4.549 0.146 RESID 29 (V): C 175.385 175.385 173.618 1.767 RESID 29 (V): CA 60.263 60.263 60.930 -0.667 RESID 29 (V): CB 37.251 37.251 36.763 0.488 RESID 29 (V): H 8.506 8.506 8.179 0.327 RESID 30 (C): N 122.386 122.386 124.037 -1.651 RESID 30 (C): HA 5.017 5.017 4.903 0.114 RESID 30 (C): C 175.349 175.349 174.086 1.263 RESID 30 (C): CA 55.851 55.851 58.754 -2.903 RESID 30 (C): CB 40.564 40.564 27.659 12.905 RESID 30 (C): H 8.074 8.074 8.789 -0.715 RESID 31 (R): N 124.994 124.994 121.658 3.336 RESID 31 (R): HA 4.734 4.734 4.718 0.016 RESID 31 (R): C 174.392 174.392 174.500 -0.108 RESID 31 (R): CA 54.271 54.271 54.723 -0.452 RESID 31 (R): CB 34.450 34.450 34.054 0.396 RESID 31 (R): H 9.523 9.523 8.269 1.254 N HA C CA CB H RESID 3 (C): -0.682 -0.112 -2.101 -3.166 12.596 -0.824 RESID 4 (A): 0.448 -0.112 -1.076 0.093 0.990 0.281 RESID 5 (E): 2.753 -0.470 -1.899 0.561 -1.512 -1.064 RESID 6 (K): -3.164 -0.301 0.201 0.264 0.330 -0.317 RESID 7 (G): -1.248 ----- -1.448 0.287 ----- 0.799 RESID 8 (I): -0.971 0.279 -0.652 -2.185 -1.193 -0.144 RESID 9 (K): -3.850 0.573 1.130 0.235 1.096 -0.294 RESID 10 (C): -7.671 0.350 -1.168 -2.037 14.868 -0.540 RESID 11 (H): -2.222 -0.133 0.775 1.081 -1.128 -0.470 RESID 12 (N): 0.189 -0.143 -0.323 -0.170 -1.049 -0.569 RESID 13 (I): -1.930 0.331 -1.544 -0.237 0.557 -0.403 RESID 14 (H): -1.836 -0.061 0.835 0.337 -0.981 0.033 RESID 15 (C): -3.678 0.752 0.631 -5.094 13.629 0.178 RESID 16 (C): -2.408 0.194 -3.205 -5.851 12.035 0.743 RESID 17 (S): -2.856 -0.006 -0.717 -0.213 -0.107 -0.257 RESID 18 (G): 0.362 ----- 0.495 0.199 ----- 0.255 RESID 19 (L): 0.529 -0.055 -0.150 -0.189 -0.237 0.280 RESID 20 (T): -0.044 -0.092 -0.589 0.080 0.761 0.953 RESID 21 (C): -1.398 0.357 -1.473 -3.764 13.322 0.194 RESID 22 (K): 4.793 0.159 1.430 0.228 -0.528 0.507 RESID 23 (C): 4.961 0.485 -0.409 -2.510 17.237 0.525 RESID 24 (K): 0.988 -0.202 -0.770 0.794 -0.491 0.231 RESID 25 (G): 2.526 ----- 0.107 0.146 ----- 0.273 RESID 26 (S): 1.318 -0.079 0.820 1.015 -0.340 0.411 RESID 27 (S): -1.409 0.107 1.242 -0.510 -2.139 -0.279 RESID 28 (C): 5.607 0.295 1.291 -3.237 18.016 -0.384 RESID 29 (V): -1.210 0.146 1.767 -0.667 0.488 0.327 RESID 30 (C): -1.651 0.114 1.263 -2.903 12.905 -0.715 RESID 31 (R): 3.336 0.016 -0.108 -0.452 0.396 1.254 DATA CS_STAT_INFO N RMS: 2.887 ppm Count: 29 Average Difference: 0.359 +/- 2.916 ppm DATA CS_STAT_INFO HA RMS: 0.319 ppm Count: 33 Average Difference: -0.125 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.205 ppm Count: 30 Average Difference: 0.190 +/- 1.210 ppm DATA CS_STAT_INFO CA RMS: 2.032 ppm Count: 30 Average Difference: 0.900 +/- 1.853 ppm DATA CS_STAT_INFO CB RMS: 7.917 ppm Count: 27 Average Difference: -4.035 +/- 6.941 ppm DATA CS_STAT_INFO HN RMS: 0.548 ppm Count: 29 Average Difference: -0.034 +/- 0.557 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.533 0.130 RESID 2 (Y): C 174.244 174.244 175.184 -0.940 RESID 2 (Y): CA 58.213 58.213 58.491 -0.278 RESID 2 (Y): CB 38.908 38.908 39.656 -0.748 RESID 3 (C): N 117.243 117.243 121.558 -4.315 RESID 3 (C): HA 4.654 4.654 5.115 -0.461 RESID 3 (C): C 171.612 171.612 173.040 -1.428 RESID 3 (C): CA 53.192 53.192 55.780 -2.588 RESID 3 (C): CB 43.550 43.550 31.258 12.292 RESID 3 (C): H 7.731 7.731 7.992 -0.261 RESID 4 (A): N 124.308 124.308 123.851 0.457 RESID 4 (A): HA 4.350 4.350 4.610 -0.260 RESID 4 (A): C 174.551 174.551 176.073 -1.522 RESID 4 (A): CA 51.686 51.686 51.330 0.356 RESID 4 (A): CB 20.708 20.708 20.746 -0.038 RESID 4 (A): H 8.741 8.741 8.406 0.335 RESID 5 (E): N 122.139 122.139 119.970 2.169 RESID 5 (E): HA 4.059 4.059 4.494 -0.435 RESID 5 (E): C 174.552 174.552 176.603 -2.051 RESID 5 (E): CA 55.118 55.118 54.120 0.998 RESID 5 (E): CB 30.822 30.822 32.902 -2.080 RESID 5 (E): H 7.485 7.485 8.529 -1.044 RESID 6 (K): N 118.547 118.547 120.779 -2.232 RESID 6 (K): HA 3.579 3.579 3.742 -0.163 RESID 6 (K): C 177.718 177.718 177.523 0.195 RESID 6 (K): CA 58.722 58.722 58.357 0.365 RESID 6 (K): CB 32.151 32.151 31.930 0.221 RESID 6 (K): H 8.305 8.305 8.606 -0.301 RESID 7 (G): N 112.594 112.594 114.183 -1.589 RESID 7 (G): C 173.076 173.076 174.608 -1.532 RESID 7 (G): CA 45.337 45.337 45.136 0.201 RESID 7 (G): H 9.325 9.325 8.492 0.833 RESID 8 (I): N 123.445 123.445 124.357 -0.912 RESID 8 (I): HA 4.273 4.273 3.995 0.278 RESID 8 (I): C 175.536 175.536 176.118 -0.582 RESID 8 (I): CA 57.706 57.706 59.911 -2.205 RESID 8 (I): CB 35.159 35.159 36.201 -1.042 RESID 8 (I): H 7.891 7.891 7.964 -0.073 RESID 9 (K): N 124.612 124.612 128.305 -3.693 RESID 9 (K): HA 4.893 4.893 4.312 0.581 RESID 9 (K): C 177.569 177.569 176.394 1.175 RESID 9 (K): CA 57.835 57.835 57.559 0.276 RESID 9 (K): CB 33.578 33.578 32.638 0.940 RESID 9 (K): H 8.048 8.048 8.246 -0.198 RESID 10 (C): N 113.935 113.935 121.478 -7.543 RESID 10 (C): HA 5.239 5.239 4.864 0.375 RESID 10 (C): C 173.923 173.923 175.025 -1.102 RESID 10 (C): CA 55.007 55.007 57.004 -1.997 RESID 10 (C): CB 44.349 44.349 29.446 14.903 RESID 10 (C): H 7.932 7.932 8.414 -0.482 RESID 11 (H): N 119.702 119.702 122.190 -2.488 RESID 11 (H): HA 4.377 4.377 4.377 0.000 RESID 11 (H): C 176.326 176.326 175.613 0.713 RESID 11 (H): CA 58.730 58.730 57.711 1.019 RESID 11 (H): CB 29.516 29.516 30.570 -1.054 RESID 11 (H): H 8.308 8.308 8.764 -0.456 RESID 12 (N): N 115.611 115.611 114.360 1.251 RESID 12 (N): HA 4.695 4.695 4.709 -0.014 RESID 12 (N): C 173.674 173.674 174.215 -0.541 RESID 12 (N): CA 52.527 52.527 52.887 -0.360 RESID 12 (N): CB 38.942 38.942 38.883 0.059 RESID 12 (N): H 7.848 7.848 8.369 -0.521 RESID 13 (I): N 118.184 118.184 120.088 -1.904 RESID 13 (I): HA 4.261 4.261 4.252 0.009 RESID 13 (I): C 172.744 172.744 174.114 -1.370 RESID 13 (I): CA 59.618 59.618 60.599 -0.981 RESID 13 (I): CB 40.504 40.504 40.037 0.467 RESID 13 (I): H 7.054 7.054 7.548 -0.494 RESID 14 (H): N 120.609 120.609 121.977 -1.368 RESID 14 (H): HA 4.717 4.717 4.802 -0.085 RESID 14 (H): C 175.954 175.954 174.857 1.097 RESID 14 (H): CA 54.895 54.895 56.041 -1.146 RESID 14 (H): CB 29.829 29.829 32.453 -2.624 RESID 14 (H): H 8.013 8.013 8.471 -0.458 RESID 15 (C): N 119.563 119.563 119.753 -0.190 RESID 15 (C): HA 5.127 5.127 4.847 0.280 RESID 15 (C): C 176.395 176.395 175.847 0.548 RESID 15 (C): CA 55.568 55.568 59.092 -3.524 RESID 15 (C): CB 40.338 40.338 27.013 13.325 RESID 15 (C): H 9.081 9.081 8.736 0.345 RESID 16 (C): N 121.881 121.881 122.448 -0.567 RESID 16 (C): HA 4.522 4.522 4.385 0.137 RESID 16 (C): C 172.736 172.736 175.827 -3.091 RESID 16 (C): CA 54.177 54.177 59.615 -5.438 RESID 16 (C): CB 40.089 40.089 27.860 12.229 RESID 16 (C): H 9.281 9.281 8.906 0.375 RESID 17 (S): N 113.412 113.412 118.225 -4.813 RESID 17 (S): HA 4.172 4.172 4.305 -0.133 RESID 17 (S): C 175.157 175.157 175.871 -0.714 RESID 17 (S): CA 60.333 60.333 60.467 -0.134 RESID 17 (S): CB 63.147 63.147 63.578 -0.431 RESID 17 (S): H 8.285 8.285 8.798 -0.513 RESID 18 (G): N 113.633 113.633 112.420 1.213 RESID 18 (G): C 173.845 173.845 173.691 0.154 RESID 18 (G): CA 44.973 44.973 44.863 0.110 RESID 18 (G): H 8.859 8.859 8.638 0.221 RESID 19 (L): N 120.281 120.281 120.510 -0.229 RESID 19 (L): HA 4.835 4.835 4.823 0.012 RESID 19 (L): C 175.853 175.853 175.883 -0.030 RESID 19 (L): CA 53.244 53.244 53.603 -0.359 RESID 19 (L): CB 44.962 44.962 43.952 1.010 RESID 19 (L): H 7.740 7.740 7.686 0.054 RESID 20 (T): N 115.828 115.828 114.849 0.979 RESID 20 (T): HA 4.466 4.466 4.612 -0.146 RESID 20 (T): C 172.641 172.641 172.793 -0.152 RESID 20 (T): CA 61.354 61.354 61.593 -0.239 RESID 20 (T): CB 71.582 71.582 71.553 0.029 RESID 20 (T): H 9.200 9.200 8.071 1.129 RESID 21 (C): N 126.487 126.487 128.345 -1.858 RESID 21 (C): HA 4.649 4.649 4.454 0.195 RESID 21 (C): C 173.243 173.243 174.654 -1.411 RESID 21 (C): CA 55.419 55.419 58.621 -3.202 RESID 21 (C): CB 38.426 38.426 25.074 13.352 RESID 21 (C): H 9.090 9.090 9.078 0.012 RESID 22 (K): N 131.945 131.945 127.497 4.448 RESID 22 (K): HA 4.690 4.690 4.552 0.138 RESID 22 (K): C 176.568 176.568 175.010 1.558 RESID 22 (K): CA 55.210 55.210 55.050 0.160 RESID 22 (K): CB 34.223 34.223 34.856 -0.633 RESID 22 (K): H 8.597 8.597 7.927 0.670 RESID 23 (C): N 125.050 125.050 119.886 5.164 RESID 23 (C): HA 5.535 5.535 5.016 0.519 RESID 23 (C): C 174.228 174.228 174.775 -0.547 RESID 23 (C): CA 55.640 55.640 57.996 -2.356 RESID 23 (C): CB 46.201 46.201 28.685 17.516 RESID 23 (C): H 9.120 9.120 8.666 0.454 RESID 24 (K): N 126.053 126.053 126.038 0.015 RESID 24 (K): HA 4.431 4.431 4.503 -0.072 RESID 24 (K): C 176.675 176.675 177.503 -0.828 RESID 24 (K): CA 55.898 55.898 55.729 0.169 RESID 24 (K): CB 33.498 33.498 31.649 1.849 RESID 24 (K): H 8.648 8.648 8.808 -0.160 RESID 25 (G): N 117.994 117.994 114.838 3.156 RESID 25 (G): C 175.184 175.184 175.028 0.156 RESID 25 (G): CA 46.929 46.929 45.458 1.471 RESID 25 (G): H 9.088 9.088 8.607 0.481 RESID 26 (S): N 120.829 120.829 117.968 2.861 RESID 26 (S): HA 4.450 4.450 4.544 -0.094 RESID 26 (S): C 174.020 174.020 173.151 0.869 RESID 26 (S): CA 58.716 58.716 57.751 0.965 RESID 26 (S): CB 63.592 63.592 63.835 -0.243 RESID 26 (S): H 8.861 8.861 8.428 0.433 RESID 27 (S): N 116.445 116.445 117.722 -1.277 RESID 27 (S): HA 4.776 4.776 4.627 0.149 RESID 27 (S): C 173.631 173.631 172.376 1.255 RESID 27 (S): CA 57.139 57.139 57.210 -0.071 RESID 27 (S): CB 63.868 63.868 65.155 -1.287 RESID 27 (S): H 7.768 7.768 7.576 0.192 RESID 28 (C): N 127.587 127.587 122.782 4.805 RESID 28 (C): HA 5.358 5.358 4.804 0.554 RESID 28 (C): C 174.356 174.356 172.577 1.779 RESID 28 (C): CA 55.348 55.348 58.371 -3.023 RESID 28 (C): CB 46.564 46.564 28.417 18.147 RESID 28 (C): H 8.526 8.526 8.823 -0.297 RESID 29 (V): N 121.407 121.407 122.691 -1.284 RESID 29 (V): HA 4.695 4.695 4.626 0.069 RESID 29 (V): C 175.385 175.385 173.773 1.612 RESID 29 (V): CA 60.263 60.263 59.603 0.660 RESID 29 (V): CB 37.251 37.251 36.881 0.370 RESID 29 (V): H 8.506 8.506 8.056 0.450 RESID 30 (C): N 122.386 122.386 124.970 -2.584 RESID 30 (C): HA 5.017 5.017 4.696 0.321 RESID 30 (C): C 175.349 175.349 174.402 0.947 RESID 30 (C): CA 55.851 55.851 58.976 -3.125 RESID 30 (C): CB 40.564 40.564 26.207 14.357 RESID 30 (C): H 8.074 8.074 8.735 -0.661 RESID 31 (R): N 124.994 124.994 124.451 0.543 RESID 31 (R): HA 4.734 4.734 4.710 0.024 RESID 31 (R): C 174.392 174.392 175.084 -0.692 RESID 31 (R): CA 54.271 54.271 53.999 0.272 RESID 31 (R): CB 34.450 34.450 33.513 0.937 RESID 31 (R): H 9.523 9.523 8.560 0.963 N HA C CA CB H RESID 3 (C): -4.315 -0.461 -1.428 -2.588 12.292 -0.261 RESID 4 (A): 0.457 -0.260 -1.522 0.356 -0.038 0.335 RESID 5 (E): 2.169 -0.435 -2.051 0.998 -2.080 -1.044 RESID 6 (K): -2.232 -0.163 0.195 0.365 0.221 -0.301 RESID 7 (G): -1.589 ----- -1.532 0.201 ----- 0.833 RESID 8 (I): -0.912 0.278 -0.582 -2.205 -1.042 -0.073 RESID 9 (K): -3.693 0.581 1.175 0.276 0.940 -0.198 RESID 10 (C): -7.543 0.375 -1.102 -1.997 14.903 -0.482 RESID 11 (H): -2.488 0.000 0.713 1.019 -1.054 -0.456 RESID 12 (N): 1.251 -0.014 -0.541 -0.360 0.059 -0.521 RESID 13 (I): -1.904 0.009 -1.370 -0.981 0.467 -0.494 RESID 14 (H): -1.368 -0.085 1.097 -1.146 -2.624 -0.458 RESID 15 (C): -0.190 0.280 0.548 -3.524 13.325 0.345 RESID 16 (C): -0.567 0.137 -3.091 -5.438 12.229 0.375 RESID 17 (S): -4.813 -0.133 -0.714 -0.134 -0.431 -0.513 RESID 18 (G): 1.213 ----- 0.154 0.110 ----- 0.221 RESID 19 (L): -0.229 0.012 -0.030 -0.359 1.010 0.054 RESID 20 (T): 0.979 -0.146 -0.152 -0.239 0.029 1.129 RESID 21 (C): -1.858 0.195 -1.411 -3.202 13.352 0.012 RESID 22 (K): 4.448 0.138 1.558 0.160 -0.633 0.670 RESID 23 (C): 5.164 0.519 -0.547 -2.356 17.516 0.454 RESID 24 (K): 0.015 -0.072 -0.828 0.169 1.849 -0.160 RESID 25 (G): 3.156 ----- 0.156 1.471 ----- 0.481 RESID 26 (S): 2.861 -0.094 0.869 0.965 -0.243 0.433 RESID 27 (S): -1.277 0.149 1.255 -0.071 -1.287 0.192 RESID 28 (C): 4.805 0.554 1.779 -3.023 18.147 -0.297 RESID 29 (V): -1.284 0.069 1.612 0.660 0.370 0.450 RESID 30 (C): -2.584 0.321 0.947 -3.125 14.357 -0.661 RESID 31 (R): 0.543 0.024 -0.692 0.272 0.937 0.963 DATA CS_STAT_INFO N RMS: 2.895 ppm Count: 29 Average Difference: 0.406 +/- 2.917 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 33 Average Difference: -0.100 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.210 ppm Count: 30 Average Difference: 0.216 +/- 1.211 ppm DATA CS_STAT_INFO CA RMS: 1.835 ppm Count: 30 Average Difference: 0.800 +/- 1.680 ppm DATA CS_STAT_INFO CB RMS: 8.036 ppm Count: 27 Average Difference: -4.142 +/- 7.018 ppm DATA CS_STAT_INFO HN RMS: 0.522 ppm Count: 29 Average Difference: -0.036 +/- 0.530 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.882 -0.219 RESID 2 (Y): C 174.244 174.244 174.151 0.093 RESID 2 (Y): CA 58.213 58.213 57.389 0.824 RESID 2 (Y): CB 38.908 38.908 39.070 -0.162 RESID 3 (C): N 117.243 117.243 117.263 -0.020 RESID 3 (C): HA 4.654 4.654 5.080 -0.426 RESID 3 (C): C 171.612 171.612 173.699 -2.087 RESID 3 (C): CA 53.192 53.192 56.600 -3.408 RESID 3 (C): CB 43.550 43.550 31.727 11.823 RESID 3 (C): H 7.731 7.731 8.442 -0.711 RESID 4 (A): N 124.308 124.308 123.601 0.707 RESID 4 (A): HA 4.350 4.350 4.633 -0.283 RESID 4 (A): C 174.551 174.551 176.124 -1.573 RESID 4 (A): CA 51.686 51.686 51.380 0.306 RESID 4 (A): CB 20.708 20.708 20.677 0.031 RESID 4 (A): H 8.741 8.741 8.426 0.315 RESID 5 (E): N 122.139 122.139 120.218 1.921 RESID 5 (E): HA 4.059 4.059 4.500 -0.441 RESID 5 (E): C 174.552 174.552 176.440 -1.888 RESID 5 (E): CA 55.118 55.118 54.321 0.797 RESID 5 (E): CB 30.822 30.822 32.783 -1.961 RESID 5 (E): H 7.485 7.485 8.594 -1.109 RESID 6 (K): N 118.547 118.547 120.790 -2.243 RESID 6 (K): HA 3.579 3.579 3.848 -0.269 RESID 6 (K): C 177.718 177.718 177.530 0.188 RESID 6 (K): CA 58.722 58.722 58.475 0.247 RESID 6 (K): CB 32.151 32.151 31.849 0.302 RESID 6 (K): H 8.305 8.305 8.630 -0.325 RESID 7 (G): N 112.594 112.594 114.102 -1.508 RESID 7 (G): C 173.076 173.076 174.627 -1.551 RESID 7 (G): CA 45.337 45.337 45.158 0.179 RESID 7 (G): H 9.325 9.325 8.561 0.764 RESID 8 (I): N 123.445 123.445 125.189 -1.744 RESID 8 (I): HA 4.273 4.273 3.958 0.315 RESID 8 (I): C 175.536 175.536 175.633 -0.097 RESID 8 (I): CA 57.706 57.706 60.086 -2.380 RESID 8 (I): CB 35.159 35.159 36.273 -1.114 RESID 8 (I): H 7.891 7.891 7.782 0.108 RESID 9 (K): N 124.612 124.612 127.194 -2.582 RESID 9 (K): HA 4.893 4.893 4.315 0.578 RESID 9 (K): C 177.569 177.569 176.624 0.945 RESID 9 (K): CA 57.835 57.835 57.373 0.461 RESID 9 (K): CB 33.578 33.578 32.693 0.885 RESID 9 (K): H 8.048 8.048 8.143 -0.095 RESID 10 (C): N 113.935 113.935 121.523 -7.588 RESID 10 (C): HA 5.239 5.239 4.930 0.309 RESID 10 (C): C 173.923 173.923 175.056 -1.133 RESID 10 (C): CA 55.007 55.007 57.081 -2.074 RESID 10 (C): CB 44.349 44.349 29.433 14.916 RESID 10 (C): H 7.932 7.932 8.444 -0.512 RESID 11 (H): N 119.702 119.702 121.955 -2.253 RESID 11 (H): HA 4.377 4.377 4.413 -0.036 RESID 11 (H): C 176.326 176.326 175.801 0.525 RESID 11 (H): CA 58.730 58.730 57.901 0.829 RESID 11 (H): CB 29.516 29.516 30.693 -1.177 RESID 11 (H): H 8.308 8.308 8.674 -0.366 RESID 12 (N): N 115.611 115.611 115.049 0.562 RESID 12 (N): HA 4.695 4.695 4.683 0.012 RESID 12 (N): C 173.674 173.674 174.121 -0.447 RESID 12 (N): CA 52.527 52.527 52.969 -0.442 RESID 12 (N): CB 38.942 38.942 39.178 -0.236 RESID 12 (N): H 7.848 7.848 8.372 -0.524 RESID 13 (I): N 118.184 118.184 119.757 -1.573 RESID 13 (I): HA 4.261 4.261 4.096 0.165 RESID 13 (I): C 172.744 172.744 174.155 -1.411 RESID 13 (I): CA 59.618 59.618 60.498 -0.880 RESID 13 (I): CB 40.504 40.504 39.924 0.580 RESID 13 (I): H 7.054 7.054 7.604 -0.550 RESID 14 (H): N 120.609 120.609 122.362 -1.753 RESID 14 (H): HA 4.717 4.717 4.757 -0.040 RESID 14 (H): C 175.954 175.954 174.930 1.024 RESID 14 (H): CA 54.895 54.895 55.364 -0.469 RESID 14 (H): CB 29.829 29.829 32.028 -2.199 RESID 14 (H): H 8.013 8.013 8.245 -0.232 RESID 15 (C): N 119.563 119.563 119.687 -0.124 RESID 15 (C): HA 5.127 5.127 4.991 0.136 RESID 15 (C): C 176.395 176.395 175.790 0.605 RESID 15 (C): CA 55.568 55.568 58.839 -3.271 RESID 15 (C): CB 40.338 40.338 26.996 13.342 RESID 15 (C): H 9.081 9.081 8.692 0.389 RESID 16 (C): N 121.881 121.881 122.211 -0.330 RESID 16 (C): HA 4.522 4.522 4.397 0.125 RESID 16 (C): C 172.736 172.736 175.719 -2.983 RESID 16 (C): CA 54.177 54.177 59.731 -5.554 RESID 16 (C): CB 40.089 40.089 27.834 12.255 RESID 16 (C): H 9.281 9.281 8.900 0.381 RESID 17 (S): N 113.412 113.412 118.559 -5.147 RESID 17 (S): HA 4.172 4.172 4.318 -0.146 RESID 17 (S): C 175.157 175.157 175.881 -0.724 RESID 17 (S): CA 60.333 60.333 60.206 0.127 RESID 17 (S): CB 63.147 63.147 63.560 -0.413 RESID 17 (S): H 8.285 8.285 8.769 -0.484 RESID 18 (G): N 113.633 113.633 111.860 1.773 RESID 18 (G): C 173.845 173.845 173.542 0.303 RESID 18 (G): CA 44.973 44.973 44.878 0.095 RESID 18 (G): H 8.859 8.859 8.648 0.211 RESID 19 (L): N 120.281 120.281 119.744 0.537 RESID 19 (L): HA 4.835 4.835 4.851 -0.016 RESID 19 (L): C 175.853 175.853 175.850 0.003 RESID 19 (L): CA 53.244 53.244 53.718 -0.474 RESID 19 (L): CB 44.962 44.962 45.044 -0.082 RESID 19 (L): H 7.740 7.740 7.632 0.108 RESID 20 (T): N 115.828 115.828 114.770 1.058 RESID 20 (T): HA 4.466 4.466 4.613 -0.147 RESID 20 (T): C 172.641 172.641 173.503 -0.862 RESID 20 (T): CA 61.354 61.354 61.397 -0.043 RESID 20 (T): CB 71.582 71.582 71.900 -0.318 RESID 20 (T): H 9.200 9.200 8.305 0.895 RESID 21 (C): N 126.487 126.487 127.316 -0.829 RESID 21 (C): HA 4.649 4.649 4.383 0.266 RESID 21 (C): C 173.243 173.243 174.992 -1.749 RESID 21 (C): CA 55.419 55.419 59.131 -3.712 RESID 21 (C): CB 38.426 38.426 25.353 13.073 RESID 21 (C): H 9.090 9.090 8.862 0.228 RESID 22 (K): N 131.945 131.945 127.035 4.910 RESID 22 (K): HA 4.690 4.690 4.442 0.248 RESID 22 (K): C 176.568 176.568 175.180 1.388 RESID 22 (K): CA 55.210 55.210 55.912 -0.702 RESID 22 (K): CB 34.223 34.223 34.266 -0.043 RESID 22 (K): H 8.597 8.597 8.084 0.513 RESID 23 (C): N 125.050 125.050 119.956 5.094 RESID 23 (C): HA 5.535 5.535 5.134 0.401 RESID 23 (C): C 174.228 174.228 174.745 -0.517 RESID 23 (C): CA 55.640 55.640 57.941 -2.301 RESID 23 (C): CB 46.201 46.201 29.183 17.018 RESID 23 (C): H 9.120 9.120 8.605 0.515 RESID 24 (K): N 126.053 126.053 126.068 -0.015 RESID 24 (K): HA 4.431 4.431 4.569 -0.138 RESID 24 (K): C 176.675 176.675 177.314 -0.639 RESID 24 (K): CA 55.898 55.898 55.340 0.558 RESID 24 (K): CB 33.498 33.498 32.029 1.469 RESID 24 (K): H 8.648 8.648 8.606 0.042 RESID 25 (G): N 117.994 117.994 116.200 1.794 RESID 25 (G): C 175.184 175.184 174.995 0.189 RESID 25 (G): CA 46.929 46.929 45.809 1.120 RESID 25 (G): H 9.088 9.088 8.672 0.416 RESID 26 (S): N 120.829 120.829 119.112 1.717 RESID 26 (S): HA 4.450 4.450 4.582 -0.132 RESID 26 (S): C 174.020 174.020 173.583 0.437 RESID 26 (S): CA 58.716 58.716 57.918 0.798 RESID 26 (S): CB 63.592 63.592 63.243 0.349 RESID 26 (S): H 8.861 8.861 8.399 0.462 RESID 27 (S): N 116.445 116.445 117.004 -0.559 RESID 27 (S): HA 4.776 4.776 4.615 0.161 RESID 27 (S): C 173.631 173.631 172.459 1.172 RESID 27 (S): CA 57.139 57.139 57.484 -0.346 RESID 27 (S): CB 63.868 63.868 65.061 -1.193 RESID 27 (S): H 7.768 7.768 7.459 0.309 RESID 28 (C): N 127.587 127.587 123.318 4.269 RESID 28 (C): HA 5.358 5.358 5.226 0.132 RESID 28 (C): C 174.356 174.356 173.060 1.296 RESID 28 (C): CA 55.348 55.348 58.243 -2.895 RESID 28 (C): CB 46.564 46.564 28.600 17.964 RESID 28 (C): H 8.526 8.526 8.856 -0.330 RESID 29 (V): N 121.407 121.407 122.262 -0.855 RESID 29 (V): HA 4.695 4.695 4.595 0.100 RESID 29 (V): C 175.385 175.385 173.462 1.923 RESID 29 (V): CA 60.263 60.263 60.434 -0.171 RESID 29 (V): CB 37.251 37.251 36.281 0.970 RESID 29 (V): H 8.506 8.506 8.283 0.223 RESID 30 (C): N 122.386 122.386 124.373 -1.987 RESID 30 (C): HA 5.017 5.017 4.718 0.299 RESID 30 (C): C 175.349 175.349 174.718 0.631 RESID 30 (C): CA 55.851 55.851 58.912 -3.061 RESID 30 (C): CB 40.564 40.564 26.398 14.166 RESID 30 (C): H 8.074 8.074 8.895 -0.821 RESID 31 (R): N 124.994 124.994 122.179 2.815 RESID 31 (R): HA 4.734 4.734 4.704 0.030 RESID 31 (R): C 174.392 174.392 175.470 -1.078 RESID 31 (R): CA 54.271 54.271 53.882 0.389 RESID 31 (R): CB 34.450 34.450 33.366 1.084 RESID 31 (R): H 9.523 9.523 8.406 1.117 N HA C CA CB H RESID 3 (C): -0.020 -0.426 -2.087 -3.408 11.823 -0.711 RESID 4 (A): 0.707 -0.283 -1.573 0.306 0.031 0.315 RESID 5 (E): 1.921 -0.441 -1.888 0.797 -1.961 -1.109 RESID 6 (K): -2.243 -0.269 0.188 0.247 0.302 -0.325 RESID 7 (G): -1.508 ----- -1.551 0.179 ----- 0.764 RESID 8 (I): -1.744 0.315 -0.097 -2.380 -1.114 0.108 RESID 9 (K): -2.582 0.578 0.945 0.461 0.885 -0.095 RESID 10 (C): -7.588 0.309 -1.133 -2.074 14.916 -0.512 RESID 11 (H): -2.253 -0.036 0.525 0.829 -1.177 -0.366 RESID 12 (N): 0.562 0.012 -0.447 -0.442 -0.236 -0.524 RESID 13 (I): -1.573 0.165 -1.411 -0.880 0.580 -0.550 RESID 14 (H): -1.753 -0.040 1.024 -0.469 -2.199 -0.232 RESID 15 (C): -0.124 0.136 0.605 -3.271 13.342 0.389 RESID 16 (C): -0.330 0.125 -2.983 -5.554 12.255 0.381 RESID 17 (S): -5.147 -0.146 -0.724 0.127 -0.413 -0.484 RESID 18 (G): 1.773 ----- 0.303 0.095 ----- 0.211 RESID 19 (L): 0.537 -0.016 0.003 -0.474 -0.082 0.108 RESID 20 (T): 1.058 -0.147 -0.862 -0.043 -0.318 0.895 RESID 21 (C): -0.829 0.266 -1.749 -3.712 13.073 0.228 RESID 22 (K): 4.910 0.248 1.388 -0.702 -0.043 0.513 RESID 23 (C): 5.094 0.401 -0.517 -2.301 17.018 0.515 RESID 24 (K): -0.015 -0.138 -0.639 0.558 1.469 0.042 RESID 25 (G): 1.794 ----- 0.189 1.120 ----- 0.416 RESID 26 (S): 1.717 -0.132 0.437 0.798 0.349 0.462 RESID 27 (S): -0.559 0.161 1.172 -0.346 -1.193 0.309 RESID 28 (C): 4.269 0.132 1.296 -2.895 17.964 -0.330 RESID 29 (V): -0.855 0.100 1.923 -0.171 0.970 0.223 RESID 30 (C): -1.987 0.299 0.631 -3.061 14.166 -0.821 RESID 31 (R): 2.815 0.030 -1.078 0.389 1.084 1.117 DATA CS_STAT_INFO N RMS: 2.684 ppm Count: 29 Average Difference: 0.136 +/- 2.728 ppm DATA CS_STAT_INFO HA RMS: 0.278 ppm Count: 33 Average Difference: -0.071 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.202 ppm Count: 30 Average Difference: 0.267 +/- 1.192 ppm DATA CS_STAT_INFO CA RMS: 1.887 ppm Count: 30 Average Difference: 0.848 +/- 1.714 ppm DATA CS_STAT_INFO CB RMS: 7.919 ppm Count: 27 Average Difference: -4.123 +/- 6.889 ppm DATA CS_STAT_INFO HN RMS: 0.529 ppm Count: 29 Average Difference: -0.032 +/- 0.537 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 2 (Y): HA 4.663 4.663 4.714 -0.051 RESID 2 (Y): C 174.244 174.244 173.741 0.503 RESID 2 (Y): CA 58.213 58.213 58.258 -0.045 RESID 2 (Y): CB 38.908 38.908 40.505 -1.597 RESID 3 (C): N 117.243 117.243 120.853 -3.610 RESID 3 (C): HA 4.654 4.654 4.842 -0.188 RESID 3 (C): C 171.612 171.612 172.614 -1.002 RESID 3 (C): CA 53.192 53.192 55.876 -2.684 RESID 3 (C): CB 43.550 43.550 31.409 12.141 RESID 3 (C): H 7.731 7.731 7.928 -0.197 RESID 4 (A): N 124.308 124.308 123.562 0.746 RESID 4 (A): HA 4.350 4.350 4.423 -0.073 RESID 4 (A): C 174.551 174.551 176.092 -1.541 RESID 4 (A): CA 51.686 51.686 51.172 0.513 RESID 4 (A): CB 20.708 20.708 20.554 0.154 RESID 4 (A): H 8.741 8.741 8.162 0.579 RESID 5 (E): N 122.139 122.139 120.384 1.755 RESID 5 (E): HA 4.059 4.059 4.447 -0.388 RESID 5 (E): C 174.552 174.552 176.632 -2.080 RESID 5 (E): CA 55.118 55.118 54.076 1.042 RESID 5 (E): CB 30.822 30.822 32.506 -1.684 RESID 5 (E): H 7.485 7.485 8.500 -1.015 RESID 6 (K): N 118.547 118.547 121.059 -2.512 RESID 6 (K): HA 3.579 3.579 3.882 -0.303 RESID 6 (K): C 177.718 177.718 177.472 0.246 RESID 6 (K): CA 58.722 58.722 58.163 0.559 RESID 6 (K): CB 32.151 32.151 31.669 0.482 RESID 6 (K): H 8.305 8.305 8.562 -0.257 RESID 7 (G): N 112.594 112.594 114.066 -1.472 RESID 7 (G): C 173.076 173.076 174.524 -1.448 RESID 7 (G): CA 45.337 45.337 45.155 0.182 RESID 7 (G): H 9.325 9.325 8.510 0.815 RESID 8 (I): N 123.445 123.445 125.153 -1.708 RESID 8 (I): HA 4.273 4.273 3.947 0.326 RESID 8 (I): C 175.536 175.536 175.624 -0.088 RESID 8 (I): CA 57.706 57.706 60.031 -2.325 RESID 8 (I): CB 35.159 35.159 36.215 -1.056 RESID 8 (I): H 7.891 7.891 7.763 0.128 RESID 9 (K): N 124.612 124.612 127.097 -2.485 RESID 9 (K): HA 4.893 4.893 4.270 0.623 RESID 9 (K): C 177.569 177.569 176.558 1.011 RESID 9 (K): CA 57.835 57.835 57.449 0.386 RESID 9 (K): CB 33.578 33.578 32.749 0.829 RESID 9 (K): H 8.048 8.048 8.129 -0.081 RESID 10 (C): N 113.935 113.935 121.142 -7.207 RESID 10 (C): HA 5.239 5.239 4.900 0.339 RESID 10 (C): C 173.923 173.923 174.973 -1.050 RESID 10 (C): CA 55.007 55.007 57.085 -2.078 RESID 10 (C): CB 44.349 44.349 29.486 14.863 RESID 10 (C): H 7.932 7.932 8.394 -0.462 RESID 11 (H): N 119.702 119.702 122.542 -2.840 RESID 11 (H): HA 4.377 4.377 4.384 -0.007 RESID 11 (H): C 176.326 176.326 175.623 0.703 RESID 11 (H): CA 58.730 58.730 58.030 0.700 RESID 11 (H): CB 29.516 29.516 30.869 -1.353 RESID 11 (H): H 8.308 8.308 8.810 -0.502 RESID 12 (N): N 115.611 115.611 113.808 1.803 RESID 12 (N): HA 4.695 4.695 4.688 0.007 RESID 12 (N): C 173.674 173.674 174.449 -0.775 RESID 12 (N): CA 52.527 52.527 53.027 -0.500 RESID 12 (N): CB 38.942 38.942 38.616 0.326 RESID 12 (N): H 7.848 7.848 8.318 -0.470 RESID 13 (I): N 118.184 118.184 119.594 -1.410 RESID 13 (I): HA 4.261 4.261 4.205 0.056 RESID 13 (I): C 172.744 172.744 174.111 -1.367 RESID 13 (I): CA 59.618 59.618 60.451 -0.833 RESID 13 (I): CB 40.504 40.504 39.787 0.717 RESID 13 (I): H 7.054 7.054 7.498 -0.444 RESID 14 (H): N 120.609 120.609 121.854 -1.245 RESID 14 (H): HA 4.717 4.717 4.766 -0.049 RESID 14 (H): C 175.954 175.954 174.797 1.157 RESID 14 (H): CA 54.895 54.895 55.997 -1.102 RESID 14 (H): CB 29.829 29.829 32.290 -2.461 RESID 14 (H): H 8.013 8.013 8.386 -0.373 RESID 15 (C): N 119.563 119.563 119.678 -0.115 RESID 15 (C): HA 5.127 5.127 4.790 0.337 RESID 15 (C): C 176.395 176.395 175.841 0.554 RESID 15 (C): CA 55.568 55.568 58.982 -3.414 RESID 15 (C): CB 40.338 40.338 27.047 13.291 RESID 15 (C): H 9.081 9.081 8.707 0.374 RESID 16 (C): N 121.881 121.881 122.519 -0.638 RESID 16 (C): HA 4.522 4.522 4.362 0.160 RESID 16 (C): C 172.736 172.736 175.696 -2.960 RESID 16 (C): CA 54.177 54.177 59.550 -5.373 RESID 16 (C): CB 40.089 40.089 27.891 12.198 RESID 16 (C): H 9.281 9.281 8.732 0.549 RESID 17 (S): N 113.412 113.412 117.992 -4.580 RESID 17 (S): HA 4.172 4.172 4.220 -0.048 RESID 17 (S): C 175.157 175.157 175.863 -0.706 RESID 17 (S): CA 60.333 60.333 59.914 0.418 RESID 17 (S): CB 63.147 63.147 63.476 -0.329 RESID 17 (S): H 8.285 8.285 8.745 -0.460 RESID 18 (G): N 113.633 113.633 113.515 0.118 RESID 18 (G): C 173.845 173.845 173.552 0.293 RESID 18 (G): CA 44.973 44.973 44.989 -0.016 RESID 18 (G): H 8.859 8.859 8.600 0.259 RESID 19 (L): N 120.281 120.281 119.833 0.448 RESID 19 (L): HA 4.835 4.835 4.694 0.141 RESID 19 (L): C 175.853 175.853 176.016 -0.163 RESID 19 (L): CA 53.244 53.244 53.689 -0.445 RESID 19 (L): CB 44.962 44.962 44.727 0.235 RESID 19 (L): H 7.740 7.740 7.645 0.095 RESID 20 (T): N 115.828 115.828 114.978 0.850 RESID 20 (T): HA 4.466 4.466 4.582 -0.116 RESID 20 (T): C 172.641 172.641 173.121 -0.480 RESID 20 (T): CA 61.354 61.354 61.384 -0.030 RESID 20 (T): CB 71.582 71.582 71.634 -0.052 RESID 20 (T): H 9.200 9.200 8.266 0.934 RESID 21 (C): N 126.487 126.487 127.757 -1.270 RESID 21 (C): HA 4.649 4.649 4.298 0.351 RESID 21 (C): C 173.243 173.243 174.830 -1.587 RESID 21 (C): CA 55.419 55.419 59.162 -3.743 RESID 21 (C): CB 38.426 38.426 24.944 13.482 RESID 21 (C): H 9.090 9.090 9.039 0.051 RESID 22 (K): N 131.945 131.945 127.122 4.823 RESID 22 (K): HA 4.690 4.690 4.441 0.249 RESID 22 (K): C 176.568 176.568 175.139 1.429 RESID 22 (K): CA 55.210 55.210 55.799 -0.589 RESID 22 (K): CB 34.223 34.223 34.261 -0.039 RESID 22 (K): H 8.597 8.597 8.007 0.590 RESID 23 (C): N 125.050 125.050 120.091 4.959 RESID 23 (C): HA 5.535 5.535 5.169 0.366 RESID 23 (C): C 174.228 174.228 174.550 -0.322 RESID 23 (C): CA 55.640 55.640 58.103 -2.463 RESID 23 (C): CB 46.201 46.201 29.031 17.170 RESID 23 (C): H 9.120 9.120 8.602 0.518 RESID 24 (K): N 126.053 126.053 126.711 -0.658 RESID 24 (K): HA 4.431 4.431 4.512 -0.081 RESID 24 (K): C 176.675 176.675 177.167 -0.492 RESID 24 (K): CA 55.898 55.898 55.534 0.364 RESID 24 (K): CB 33.498 33.498 32.587 0.911 RESID 24 (K): H 8.648 8.648 8.592 0.056 RESID 25 (G): N 117.994 117.994 116.136 1.858 RESID 25 (G): C 175.184 175.184 174.850 0.334 RESID 25 (G): CA 46.929 46.929 45.657 1.272 RESID 25 (G): H 9.088 9.088 8.790 0.298 RESID 26 (S): N 120.829 120.829 117.523 3.306 RESID 26 (S): HA 4.450 4.450 4.465 -0.015 RESID 26 (S): C 174.020 174.020 173.780 0.240 RESID 26 (S): CA 58.716 58.716 57.833 0.883 RESID 26 (S): CB 63.592 63.592 63.717 -0.125 RESID 26 (S): H 8.861 8.861 8.430 0.431 RESID 27 (S): N 116.445 116.445 117.868 -1.423 RESID 27 (S): HA 4.776 4.776 4.612 0.164 RESID 27 (S): C 173.631 173.631 172.583 1.048 RESID 27 (S): CA 57.139 57.139 57.611 -0.472 RESID 27 (S): CB 63.868 63.868 65.168 -1.300 RESID 27 (S): H 7.768 7.768 7.500 0.268 RESID 28 (C): N 127.587 127.587 123.605 3.982 RESID 28 (C): HA 5.358 5.358 5.219 0.139 RESID 28 (C): C 174.356 174.356 173.037 1.319 RESID 28 (C): CA 55.348 55.348 58.423 -3.075 RESID 28 (C): CB 46.564 46.564 28.651 17.913 RESID 28 (C): H 8.526 8.526 8.844 -0.318 RESID 29 (V): N 121.407 121.407 122.924 -1.517 RESID 29 (V): HA 4.695 4.695 4.501 0.194 RESID 29 (V): C 175.385 175.385 173.626 1.759 RESID 29 (V): CA 60.263 60.263 60.601 -0.338 RESID 29 (V): CB 37.251 37.251 36.902 0.349 RESID 29 (V): H 8.506 8.506 8.155 0.351 RESID 30 (C): N 122.386 122.386 124.913 -2.527 RESID 30 (C): HA 5.017 5.017 4.749 0.268 RESID 30 (C): C 175.349 175.349 174.623 0.726 RESID 30 (C): CA 55.851 55.851 58.929 -3.078 RESID 30 (C): CB 40.564 40.564 26.250 14.314 RESID 30 (C): H 8.074 8.074 8.887 -0.813 RESID 31 (R): N 124.994 124.994 122.729 2.265 RESID 31 (R): HA 4.734 4.734 4.662 0.072 RESID 31 (R): C 174.392 174.392 175.503 -1.111 RESID 31 (R): CA 54.271 54.271 53.863 0.408 RESID 31 (R): CB 34.450 34.450 33.495 0.955 RESID 31 (R): H 9.523 9.523 8.355 1.168 N HA C CA CB H RESID 3 (C): -3.610 -0.188 -1.002 -2.684 12.141 -0.197 RESID 4 (A): 0.746 -0.073 -1.541 0.513 0.154 0.579 RESID 5 (E): 1.755 -0.388 -2.080 1.042 -1.684 -1.015 RESID 6 (K): -2.512 -0.303 0.246 0.559 0.482 -0.257 RESID 7 (G): -1.472 ----- -1.448 0.182 ----- 0.815 RESID 8 (I): -1.708 0.326 -0.088 -2.325 -1.056 0.128 RESID 9 (K): -2.485 0.623 1.011 0.386 0.829 -0.081 RESID 10 (C): -7.207 0.339 -1.050 -2.078 14.863 -0.462 RESID 11 (H): -2.840 -0.007 0.703 0.700 -1.353 -0.502 RESID 12 (N): 1.803 0.007 -0.775 -0.500 0.326 -0.470 RESID 13 (I): -1.410 0.056 -1.367 -0.833 0.717 -0.444 RESID 14 (H): -1.245 -0.049 1.157 -1.102 -2.461 -0.373 RESID 15 (C): -0.115 0.337 0.554 -3.414 13.291 0.374 RESID 16 (C): -0.638 0.160 -2.960 -5.373 12.198 0.549 RESID 17 (S): -4.580 -0.048 -0.706 0.418 -0.329 -0.460 RESID 18 (G): 0.118 ----- 0.293 -0.016 ----- 0.259 RESID 19 (L): 0.448 0.141 -0.163 -0.445 0.235 0.095 RESID 20 (T): 0.850 -0.116 -0.480 -0.030 -0.052 0.934 RESID 21 (C): -1.270 0.351 -1.587 -3.743 13.482 0.051 RESID 22 (K): 4.823 0.249 1.429 -0.589 -0.039 0.590 RESID 23 (C): 4.959 0.366 -0.322 -2.463 17.170 0.518 RESID 24 (K): -0.658 -0.081 -0.492 0.364 0.911 0.056 RESID 25 (G): 1.858 ----- 0.334 1.272 ----- 0.298 RESID 26 (S): 3.306 -0.015 0.240 0.883 -0.125 0.431 RESID 27 (S): -1.423 0.164 1.048 -0.472 -1.300 0.268 RESID 28 (C): 3.982 0.139 1.319 -3.075 17.913 -0.318 RESID 29 (V): -1.517 0.194 1.759 -0.338 0.349 0.351 RESID 30 (C): -2.527 0.268 0.726 -3.078 14.314 -0.813 RESID 31 (R): 2.265 0.072 -1.111 0.408 0.955 1.168 DATA CS_STAT_INFO N RMS: 2.750 ppm Count: 29 Average Difference: 0.355 +/- 2.775 ppm DATA CS_STAT_INFO HA RMS: 0.274 ppm Count: 33 Average Difference: -0.118 +/- 0.251 ppm DATA CS_STAT_INFO C RMS: 1.144 ppm Count: 30 Average Difference: 0.195 +/- 1.146 ppm DATA CS_STAT_INFO CA RMS: 1.868 ppm Count: 30 Average Difference: 0.862 +/- 1.685 ppm DATA CS_STAT_INFO CB RMS: 7.972 ppm Count: 27 Average Difference: -4.086 +/- 6.975 ppm DATA CS_STAT_INFO HN RMS: 0.525 ppm Count: 29 Average Difference: -0.071 +/- 0.530 ppm