For BMRB entry 18804: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.752 -1.935 RESID 635 (G): C 172.499 172.499 174.093 -1.594 RESID 635 (G): CA 44.269 44.269 45.301 -1.032 RESID 635 (G): H 8.390 8.390 8.877 -0.487 RESID 636 (C): N 120.634 120.634 123.550 -2.916 RESID 636 (C): HA 5.022 5.022 4.530 0.492 RESID 636 (C): C 172.181 172.181 173.645 -1.464 RESID 636 (C): CA 52.594 52.594 56.894 -4.300 RESID 636 (C): CB 39.488 39.488 28.787 10.701 RESID 636 (C): H 8.327 8.327 8.123 0.204 RESID 637 (P): HA 4.500 4.500 4.445 0.055 RESID 637 (P): C 176.215 176.215 176.408 -0.193 RESID 637 (P): CA 62.678 62.678 63.985 -1.307 RESID 637 (P): CB 31.342 31.342 31.770 -0.428 RESID 638 (T): N 113.690 113.690 107.282 6.408 RESID 638 (T): HA 4.305 4.305 3.927 0.378 RESID 638 (T): C 173.495 173.495 173.228 0.267 RESID 638 (T): CA 60.998 60.998 62.656 -1.657 RESID 638 (T): CB 68.954 68.954 67.578 1.376 RESID 638 (T): H 8.114 8.114 7.759 0.355 RESID 639 (N): N 120.695 120.695 118.851 1.844 RESID 639 (N): HA 4.773 4.773 4.725 0.048 RESID 639 (N): C 174.216 174.216 175.561 -1.345 RESID 639 (N): CA 52.357 52.357 54.154 -1.797 RESID 639 (N): CB 38.581 38.581 38.808 -0.227 RESID 639 (N): H 8.301 8.301 8.048 0.253 RESID 640 (G): N 108.827 108.827 109.356 -0.529 RESID 640 (G): C 170.506 170.506 172.211 -1.705 RESID 640 (G): CA 43.855 43.855 44.927 -1.072 RESID 640 (G): H 8.111 8.111 8.195 -0.084 RESID 641 (P): HA 4.452 4.452 4.615 -0.163 RESID 641 (P): C 175.669 175.669 176.025 -0.356 RESID 641 (P): CA 62.075 62.075 62.900 -0.825 RESID 641 (P): CB 31.488 31.488 31.151 0.337 RESID 642 (K): N 121.521 121.521 123.397 -1.876 RESID 642 (K): HA 4.326 4.326 4.641 -0.315 RESID 642 (K): C 175.106 175.106 174.838 0.268 RESID 642 (K): CA 55.103 55.103 55.293 -0.190 RESID 642 (K): CB 32.370 32.370 33.940 -1.570 RESID 642 (K): H 8.417 8.417 8.299 0.118 RESID 643 (I): N 121.410 121.410 122.334 -0.924 RESID 643 (I): HA 4.335 4.335 4.410 -0.075 RESID 643 (I): C 173.587 173.587 174.641 -1.054 RESID 643 (I): CA 57.874 57.874 59.543 -1.669 RESID 643 (I): CB 37.618 37.618 37.524 0.094 RESID 643 (I): H 8.069 8.069 8.372 -0.303 RESID 644 (P): HA 4.453 4.453 4.567 -0.114 RESID 644 (P): C 175.623 175.623 177.674 -2.051 RESID 644 (P): CA 62.459 62.459 62.315 0.144 RESID 644 (P): CB 31.508 31.508 32.353 -0.845 RESID 645 (S): N 115.445 115.445 114.330 1.115 RESID 645 (S): HA 4.374 4.374 4.236 0.138 RESID 645 (S): C 174.611 174.611 175.963 -1.352 RESID 645 (S): CA 58.566 58.566 60.277 -1.711 RESID 645 (S): CB 62.842 62.842 62.742 0.100 RESID 645 (S): H 8.267 8.267 8.457 -0.190 RESID 646 (I): N 120.612 120.612 122.697 -2.085 RESID 646 (I): HA 4.109 4.109 3.871 0.238 RESID 646 (I): C 174.703 174.703 177.573 -2.870 RESID 646 (I): CA 61.222 61.222 61.673 -0.451 RESID 646 (I): CB 37.660 37.660 36.026 1.634 RESID 646 (I): H 8.252 8.252 8.060 0.192 RESID 647 (A): N 123.224 123.224 122.930 0.294 RESID 647 (A): HA 4.163 4.163 3.939 0.224 RESID 647 (A): C 176.526 176.526 179.281 -2.755 RESID 647 (A): CA 53.184 53.184 55.360 -2.176 RESID 647 (A): CB 18.249 18.249 18.139 0.110 RESID 647 (A): H 8.084 8.084 7.666 0.418 RESID 648 (T): N 111.699 111.699 114.303 -2.604 RESID 648 (T): HA 4.021 4.021 3.858 0.163 RESID 648 (T): C 175.018 175.018 177.009 -1.991 RESID 648 (T): CA 63.554 63.554 67.373 -3.819 RESID 648 (T): CB 68.098 68.098 68.406 -0.309 RESID 648 (T): H 7.757 7.757 7.906 -0.149 RESID 649 (G): N 108.587 108.587 109.435 -0.848 RESID 649 (G): C 173.686 173.686 176.278 -2.592 RESID 649 (G): CA 45.944 45.944 46.741 -0.797 RESID 649 (G): H 8.423 8.423 7.901 0.522 RESID 650 (M): N 119.486 119.486 121.847 -2.361 RESID 650 (M): HA 4.135 4.135 4.268 -0.133 RESID 650 (M): C 176.632 176.632 178.668 -2.036 RESID 650 (M): CA 57.749 57.749 56.785 0.964 RESID 650 (M): CB 32.067 32.067 31.399 0.668 RESID 650 (M): H 8.332 8.332 7.553 0.779 RESID 651 (V): N 118.009 118.009 118.600 -0.591 RESID 651 (V): HA 3.540 3.540 3.660 -0.120 RESID 651 (V): C 176.672 176.672 178.374 -1.702 RESID 651 (V): CA 66.279 66.279 67.449 -1.170 RESID 651 (V): CB 30.298 30.298 30.765 -0.467 RESID 651 (V): H 8.038 8.038 8.908 -0.870 RESID 652 (G): N 105.785 105.785 106.793 -1.008 RESID 652 (G): C 173.359 173.359 175.389 -2.030 RESID 652 (G): CA 46.988 46.988 47.023 -0.035 RESID 652 (G): H 8.157 8.157 8.043 0.115 RESID 653 (A): N 121.803 121.803 125.117 -3.314 RESID 653 (A): HA 3.927 3.927 4.213 -0.286 RESID 653 (A): C 177.608 177.608 179.697 -2.089 RESID 653 (A): CA 54.647 54.647 54.630 0.017 RESID 653 (A): CB 17.557 17.557 18.331 -0.774 RESID 653 (A): H 8.050 8.050 7.945 0.105 RESID 654 (L): N 116.652 116.652 119.611 -2.959 RESID 654 (L): HA 3.952 3.952 3.902 0.050 RESID 654 (L): C 177.361 177.361 179.098 -1.737 RESID 654 (L): CA 57.262 57.262 58.154 -0.892 RESID 654 (L): CB 40.903 40.903 41.815 -0.912 RESID 654 (L): H 7.919 7.919 8.431 -0.512 RESID 655 (L): N 117.910 117.910 118.699 -0.789 RESID 655 (L): HA 3.937 3.937 3.956 -0.019 RESID 655 (L): C 177.353 177.353 179.178 -1.825 RESID 655 (L): CA 57.515 57.515 57.879 -0.364 RESID 655 (L): CB 40.810 40.810 41.553 -0.743 RESID 655 (L): H 8.189 8.189 7.683 0.506 RESID 656 (L): N 118.140 118.140 119.168 -1.028 RESID 656 (L): HA 3.909 3.909 3.916 -0.007 RESID 656 (L): C 177.304 177.304 179.218 -1.914 RESID 656 (L): CA 57.497 57.497 57.776 -0.279 RESID 656 (L): CB 40.761 40.761 41.574 -0.813 RESID 656 (L): H 8.022 8.022 7.804 0.218 RESID 657 (L): N 118.079 118.079 119.734 -1.655 RESID 657 (L): HA 3.838 3.838 3.865 -0.027 RESID 657 (L): C 177.304 177.304 178.990 -1.686 RESID 657 (L): CA 57.576 57.576 58.203 -0.627 RESID 657 (L): CB 40.796 40.796 41.637 -0.841 RESID 657 (L): H 8.073 8.073 8.226 -0.153 RESID 658 (L): N 118.238 118.238 119.062 -0.824 RESID 658 (L): HA 3.923 3.923 3.906 0.017 RESID 658 (L): C 177.353 177.353 179.190 -1.837 RESID 658 (L): CA 57.509 57.509 58.054 -0.545 RESID 658 (L): CB 40.889 40.889 41.559 -0.670 RESID 658 (L): H 8.148 8.148 7.705 0.443 RESID 659 (V): N 117.951 117.951 118.622 -0.671 RESID 659 (V): HA 3.504 3.504 3.691 -0.187 RESID 659 (V): C 176.888 176.888 178.403 -1.515 RESID 659 (V): CA 66.492 66.492 66.259 0.233 RESID 659 (V): CB 30.372 30.372 30.610 -0.238 RESID 659 (V): H 8.150 8.150 7.750 0.400 RESID 660 (V): N 119.240 119.240 120.752 -1.512 RESID 660 (V): HA 3.489 3.489 3.628 -0.139 RESID 660 (V): C 176.494 176.494 177.930 -1.436 RESID 660 (V): CA 66.350 66.350 66.564 -0.214 RESID 660 (V): CB 30.390 30.390 30.544 -0.154 RESID 660 (V): H 8.220 8.220 8.094 0.126 RESID 661 (A): N 121.414 121.414 122.872 -1.458 RESID 661 (A): HA 3.892 3.892 4.004 -0.112 RESID 661 (A): C 178.419 178.419 179.881 -1.462 RESID 661 (A): CA 55.095 55.095 55.440 -0.345 RESID 661 (A): CB 17.299 17.299 18.209 -0.910 RESID 661 (A): H 8.562 8.562 7.983 0.579 RESID 662 (L): N 117.019 117.019 118.782 -1.763 RESID 662 (L): HA 3.977 3.977 3.876 0.101 RESID 662 (L): C 178.078 178.078 179.236 -1.158 RESID 662 (L): CA 57.316 57.316 57.608 -0.292 RESID 662 (L): CB 41.039 41.039 41.656 -0.616 RESID 662 (L): H 8.460 8.460 7.982 0.478 RESID 663 (G): N 106.924 106.924 107.243 -0.319 RESID 663 (G): C 174.372 174.372 176.166 -1.794 RESID 663 (G): CA 47.099 47.099 47.287 -0.188 RESID 663 (G): H 8.683 8.683 7.999 0.684 RESID 664 (I): N 121.523 121.523 122.686 -1.163 RESID 664 (I): HA 3.699 3.699 3.688 0.011 RESID 664 (I): C 177.614 177.614 178.087 -0.473 RESID 664 (I): CA 65.035 65.035 65.037 -0.002 RESID 664 (I): CB 36.832 36.832 37.686 -0.854 RESID 664 (I): H 8.750 8.750 8.140 0.610 RESID 665 (G): N 107.803 107.803 108.547 -0.744 RESID 665 (G): C 174.402 174.402 176.269 -1.867 RESID 665 (G): CA 47.209 47.209 47.362 -0.153 RESID 665 (G): H 8.689 8.689 8.255 0.434 RESID 666 (L): N 121.365 121.365 122.093 -0.728 RESID 666 (L): HA 4.035 4.035 4.089 -0.054 RESID 666 (L): C 178.291 178.291 178.797 -0.506 RESID 666 (L): CA 57.331 57.331 57.165 0.166 RESID 666 (L): CB 41.220 41.220 41.784 -0.564 RESID 666 (L): H 8.744 8.744 7.932 0.812 RESID 667 (F): N 119.838 119.838 121.431 -1.593 RESID 667 (F): HA 4.091 4.091 4.086 0.005 RESID 667 (F): C 176.965 176.965 176.814 0.151 RESID 667 (F): CA 61.031 61.031 61.626 -0.595 RESID 667 (F): CB 38.761 38.761 39.514 -0.752 RESID 667 (F): H 8.454 8.454 8.288 0.166 RESID 668 (M): N 116.868 116.868 116.584 0.284 RESID 668 (M): HA 4.035 4.035 3.899 0.136 RESID 668 (M): C 177.678 177.678 178.986 -1.308 RESID 668 (M): CA 57.405 57.405 59.242 -1.837 RESID 668 (M): CB 31.739 31.739 32.568 -0.829 RESID 668 (M): H 8.701 8.701 8.555 0.146 RESID 669 (R): N 118.600 118.600 118.488 0.112 RESID 669 (R): HA 4.135 4.135 4.049 0.086 RESID 669 (R): C 177.120 177.120 177.939 -0.819 RESID 669 (R): CA 57.252 57.252 58.852 -1.600 RESID 669 (R): CB 29.504 29.504 30.099 -0.595 RESID 669 (R): H 8.044 8.044 7.742 0.302 RESID 670 (R): N 118.124 118.124 115.527 2.597 RESID 670 (R): HA 4.125 4.125 4.318 -0.193 RESID 670 (R): C 176.240 176.240 175.867 0.373 RESID 670 (R): CA 56.738 56.738 55.803 0.935 RESID 670 (R): CB 29.467 29.467 30.567 -1.100 RESID 670 (R): H 7.864 7.864 7.457 0.407 RESID 671 (R): N 117.904 117.904 120.350 -2.446 RESID 671 (R): HA 4.086 4.086 4.260 -0.174 RESID 671 (R): C 175.233 175.233 175.598 -0.365 RESID 671 (R): CA 55.731 55.731 55.109 0.622 RESID 671 (R): CB 29.494 29.494 31.189 -1.695 RESID 671 (R): H 7.677 7.677 7.291 0.386 RESID 672 (H): N 117.048 117.048 124.633 -7.585 RESID 672 (H): HA 4.603 4.603 4.399 0.204 RESID 672 (H): C 173.634 173.634 174.534 -0.900 RESID 672 (H): CA 54.841 54.841 55.238 -0.397 RESID 672 (H): CB 28.186 28.186 30.161 -1.975 RESID 672 (H): H 7.920 7.920 8.567 -0.647 RESID 673 (I): N 120.795 120.795 123.691 -2.896 RESID 673 (I): HA 4.074 4.074 4.086 -0.012 RESID 673 (I): C 174.922 174.922 175.588 -0.666 RESID 673 (I): CA 60.777 60.777 60.429 0.348 RESID 673 (I): CB 37.836 37.836 39.298 -1.462 RESID 673 (I): H 7.900 7.900 8.082 -0.182 RESID 674 (V): N 122.867 122.867 124.922 -2.055 RESID 674 (V): HA 4.081 4.081 4.029 0.052 RESID 674 (V): C 174.876 174.876 175.037 -0.161 RESID 674 (V): CA 61.370 61.370 62.179 -0.810 RESID 674 (V): CB 31.994 31.994 32.383 -0.390 RESID 674 (V): H 8.003 8.003 7.970 0.033 RESID 675 (R): N 124.866 124.866 123.192 1.674 RESID 675 (R): HA 4.057 4.057 4.257 -0.200 RESID 675 (R): C 174.922 174.922 175.952 -1.030 RESID 675 (R): CA 55.184 55.184 56.192 -1.008 RESID 675 (R): CB 30.316 30.316 30.669 -0.353 RESID 675 (R): H 8.266 8.266 8.219 0.047 RESID 676 (K): N 123.517 123.517 118.797 4.720 RESID 676 (K): HA 4.265 4.265 4.079 0.186 RESID 676 (K): C 174.625 174.625 175.180 -0.555 RESID 676 (K): CA 55.753 55.753 57.126 -1.373 RESID 676 (K): CB 30.281 30.281 30.418 -0.137 RESID 676 (K): H 8.260 8.260 8.679 -0.419 N HA C CA CB H RESID 636 (C): -2.916 0.492 -1.464 -4.300 10.701 0.204 RESID 637 (P): ----- 0.055 -0.193 -1.307 -0.428 ----- RESID 638 (T): 6.408 0.378 0.267 -1.657 1.376 0.355 RESID 639 (N): 1.844 0.048 -1.345 -1.797 -0.227 0.253 RESID 640 (G): -0.529 ----- -1.705 -1.072 ----- -0.084 RESID 641 (P): ----- -0.163 -0.356 -0.825 0.337 ----- RESID 642 (K): -1.876 -0.315 0.268 -0.190 -1.570 0.118 RESID 643 (I): -0.924 -0.075 -1.054 -1.669 0.094 -0.303 RESID 644 (P): ----- -0.114 -2.051 0.144 -0.845 ----- RESID 645 (S): 1.115 0.138 -1.352 -1.711 0.100 -0.190 RESID 646 (I): -2.085 0.238 -2.870 -0.451 1.634 0.192 RESID 647 (A): 0.294 0.224 -2.755 -2.176 0.110 0.418 RESID 648 (T): -2.604 0.163 -1.991 -3.819 -0.309 -0.149 RESID 649 (G): -0.848 ----- -2.592 -0.797 ----- 0.522 RESID 650 (M): -2.361 -0.133 -2.036 0.964 0.668 0.779 RESID 651 (V): -0.591 -0.120 -1.702 -1.170 -0.467 -0.870 RESID 652 (G): -1.008 ----- -2.030 -0.035 ----- 0.115 RESID 653 (A): -3.314 -0.286 -2.089 0.017 -0.774 0.105 RESID 654 (L): -2.959 0.050 -1.737 -0.892 -0.912 -0.512 RESID 655 (L): -0.789 -0.019 -1.825 -0.364 -0.743 0.506 RESID 656 (L): -1.028 -0.007 -1.914 -0.279 -0.813 0.218 RESID 657 (L): -1.655 -0.027 -1.686 -0.627 -0.841 -0.153 RESID 658 (L): -0.824 0.017 -1.837 -0.545 -0.670 0.443 RESID 659 (V): -0.671 -0.187 -1.515 0.233 -0.238 0.400 RESID 660 (V): -1.512 -0.139 -1.436 -0.214 -0.154 0.126 RESID 661 (A): -1.458 -0.112 -1.462 -0.345 -0.910 0.579 RESID 662 (L): -1.763 0.101 -1.158 -0.292 -0.616 0.478 RESID 663 (G): -0.319 ----- -1.794 -0.188 ----- 0.684 RESID 664 (I): -1.163 0.011 -0.473 -0.002 -0.854 0.610 RESID 665 (G): -0.744 ----- -1.867 -0.153 ----- 0.434 RESID 666 (L): -0.728 -0.054 -0.506 0.166 -0.564 0.812 RESID 667 (F): -1.593 0.005 0.151 -0.595 -0.752 0.166 RESID 668 (M): 0.284 0.136 -1.308 -1.837 -0.829 0.146 RESID 669 (R): 0.112 0.086 -0.819 -1.600 -0.595 0.302 RESID 670 (R): 2.597 -0.193 0.373 0.935 -1.100 0.407 RESID 671 (R): -2.446 -0.174 -0.365 0.622 -1.695 0.386 RESID 672 (H): -7.585 0.204 -0.900 -0.397 -1.975 -0.647 RESID 673 (I): -2.896 -0.012 -0.666 0.348 -1.462 -0.182 RESID 674 (V): -2.055 0.052 -0.161 -0.810 -0.390 0.033 RESID 675 (R): 1.674 -0.200 -1.030 -1.008 -0.353 0.047 RESID 676 (K): 4.720 0.186 -0.555 -1.373 -0.137 -0.419 DATA CS_STAT_INFO N RMS: 2.415 ppm Count: 39 Average Difference: 0.875 +/- 2.280 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 48 Average Difference: -0.032 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.508 ppm Count: 42 Average Difference: 1.265 +/- 0.830 ppm DATA CS_STAT_INFO CA RMS: 1.298 ppm Count: 42 Average Difference: 0.764 +/- 1.062 ppm DATA CS_STAT_INFO CB RMS: 1.983 ppm Count: 36 Average Difference: 0.172 +/- 2.004 ppm DATA CS_STAT_INFO HN RMS: 0.418 ppm Count: 39 Average Difference: -0.150 +/- 0.395 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.281 -1.464 RESID 635 (G): C 172.499 172.499 174.163 -1.664 RESID 635 (G): CA 44.269 44.269 45.443 -1.174 RESID 635 (G): H 8.390 8.390 8.668 -0.278 RESID 636 (C): N 120.634 120.634 120.657 -0.023 RESID 636 (C): HA 5.022 5.022 4.958 0.064 RESID 636 (C): C 172.181 172.181 173.038 -0.857 RESID 636 (C): CA 52.594 52.594 56.406 -3.812 RESID 636 (C): CB 39.488 39.488 29.223 10.265 RESID 636 (C): H 8.327 8.327 8.105 0.222 RESID 637 (P): HA 4.500 4.500 4.436 0.064 RESID 637 (P): C 176.215 176.215 176.380 -0.165 RESID 637 (P): CA 62.678 62.678 63.216 -0.538 RESID 637 (P): CB 31.342 31.342 29.929 1.413 RESID 638 (T): N 113.690 113.690 113.635 0.055 RESID 638 (T): HA 4.305 4.305 3.949 0.356 RESID 638 (T): C 173.495 173.495 173.729 -0.234 RESID 638 (T): CA 60.998 60.998 63.482 -2.484 RESID 638 (T): CB 68.954 68.954 67.541 1.413 RESID 638 (T): H 8.114 8.114 8.322 -0.208 RESID 639 (N): N 120.695 120.695 118.740 1.955 RESID 639 (N): HA 4.773 4.773 4.835 -0.062 RESID 639 (N): C 174.216 174.216 174.720 -0.504 RESID 639 (N): CA 52.357 52.357 52.316 0.040 RESID 639 (N): CB 38.581 38.581 39.940 -1.359 RESID 639 (N): H 8.301 8.301 7.916 0.385 RESID 640 (G): N 108.827 108.827 107.678 1.149 RESID 640 (G): C 170.506 170.506 172.996 -2.490 RESID 640 (G): CA 43.855 43.855 44.325 -0.470 RESID 640 (G): H 8.111 8.111 8.415 -0.304 RESID 641 (P): HA 4.452 4.452 4.651 -0.199 RESID 641 (P): C 175.669 175.669 175.759 -0.090 RESID 641 (P): CA 62.075 62.075 62.580 -0.505 RESID 641 (P): CB 31.488 31.488 32.574 -1.086 RESID 642 (K): N 121.521 121.521 122.488 -0.967 RESID 642 (K): HA 4.326 4.326 4.535 -0.209 RESID 642 (K): C 175.106 175.106 175.005 0.101 RESID 642 (K): CA 55.103 55.103 56.046 -0.943 RESID 642 (K): CB 32.370 32.370 34.511 -2.141 RESID 642 (K): H 8.417 8.417 8.204 0.213 RESID 643 (I): N 121.410 121.410 125.692 -4.282 RESID 643 (I): HA 4.335 4.335 4.486 -0.151 RESID 643 (I): C 173.587 173.587 174.632 -1.045 RESID 643 (I): CA 57.874 57.874 59.726 -1.852 RESID 643 (I): CB 37.618 37.618 37.894 -0.276 RESID 643 (I): H 8.069 8.069 8.528 -0.459 RESID 644 (P): HA 4.453 4.453 4.568 -0.115 RESID 644 (P): C 175.623 175.623 177.715 -2.092 RESID 644 (P): CA 62.459 62.459 62.455 0.004 RESID 644 (P): CB 31.508 31.508 32.373 -0.865 RESID 645 (S): N 115.445 115.445 114.077 1.368 RESID 645 (S): HA 4.374 4.374 4.302 0.072 RESID 645 (S): C 174.611 174.611 175.805 -1.194 RESID 645 (S): CA 58.566 58.566 60.300 -1.734 RESID 645 (S): CB 62.842 62.842 62.388 0.454 RESID 645 (S): H 8.267 8.267 8.467 -0.200 RESID 646 (I): N 120.612 120.612 122.015 -1.403 RESID 646 (I): HA 4.109 4.109 3.910 0.199 RESID 646 (I): C 174.703 174.703 177.281 -2.578 RESID 646 (I): CA 61.222 61.222 61.210 0.012 RESID 646 (I): CB 37.660 37.660 36.050 1.610 RESID 646 (I): H 8.252 8.252 7.967 0.285 RESID 647 (A): N 123.224 123.224 124.066 -0.842 RESID 647 (A): HA 4.163 4.163 3.867 0.296 RESID 647 (A): C 176.526 176.526 179.215 -2.689 RESID 647 (A): CA 53.184 53.184 55.144 -1.960 RESID 647 (A): CB 18.249 18.249 18.104 0.145 RESID 647 (A): H 8.084 8.084 7.637 0.447 RESID 648 (T): N 111.699 111.699 114.504 -2.805 RESID 648 (T): HA 4.021 4.021 3.860 0.161 RESID 648 (T): C 175.018 175.018 176.888 -1.870 RESID 648 (T): CA 63.554 63.554 67.529 -3.975 RESID 648 (T): CB 68.098 68.098 68.506 -0.408 RESID 648 (T): H 7.757 7.757 7.728 0.029 RESID 649 (G): N 108.587 108.587 109.557 -0.970 RESID 649 (G): C 173.686 173.686 176.310 -2.624 RESID 649 (G): CA 45.944 45.944 46.807 -0.863 RESID 649 (G): H 8.423 8.423 7.903 0.520 RESID 650 (M): N 119.486 119.486 121.635 -2.149 RESID 650 (M): HA 4.135 4.135 4.277 -0.142 RESID 650 (M): C 176.632 176.632 178.633 -2.001 RESID 650 (M): CA 57.749 57.749 56.955 0.794 RESID 650 (M): CB 32.067 32.067 31.651 0.416 RESID 650 (M): H 8.332 8.332 7.561 0.771 RESID 651 (V): N 118.009 118.009 118.741 -0.732 RESID 651 (V): HA 3.540 3.540 3.655 -0.115 RESID 651 (V): C 176.672 176.672 178.220 -1.548 RESID 651 (V): CA 66.279 66.279 67.470 -1.191 RESID 651 (V): CB 30.298 30.298 30.682 -0.384 RESID 651 (V): H 8.038 8.038 8.798 -0.760 RESID 652 (G): N 105.785 105.785 107.216 -1.431 RESID 652 (G): C 173.359 173.359 175.477 -2.118 RESID 652 (G): CA 46.988 46.988 47.298 -0.310 RESID 652 (G): H 8.157 8.157 8.035 0.122 RESID 653 (A): N 121.803 121.803 124.918 -3.115 RESID 653 (A): HA 3.927 3.927 4.200 -0.273 RESID 653 (A): C 177.608 177.608 179.658 -2.050 RESID 653 (A): CA 54.647 54.647 54.636 0.011 RESID 653 (A): CB 17.557 17.557 18.359 -0.802 RESID 653 (A): H 8.050 8.050 7.742 0.308 RESID 654 (L): N 116.652 116.652 119.753 -3.101 RESID 654 (L): HA 3.952 3.952 3.878 0.074 RESID 654 (L): C 177.361 177.361 179.130 -1.769 RESID 654 (L): CA 57.262 57.262 58.159 -0.897 RESID 654 (L): CB 40.903 40.903 41.781 -0.878 RESID 654 (L): H 7.919 7.919 8.426 -0.507 RESID 655 (L): N 117.910 117.910 118.739 -0.829 RESID 655 (L): HA 3.937 3.937 3.934 0.003 RESID 655 (L): C 177.353 177.353 179.223 -1.870 RESID 655 (L): CA 57.515 57.515 57.925 -0.410 RESID 655 (L): CB 40.810 40.810 41.602 -0.792 RESID 655 (L): H 8.189 8.189 8.206 -0.017 RESID 656 (L): N 118.140 118.140 119.136 -0.996 RESID 656 (L): HA 3.909 3.909 3.917 -0.008 RESID 656 (L): C 177.304 177.304 179.209 -1.905 RESID 656 (L): CA 57.497 57.497 57.735 -0.238 RESID 656 (L): CB 40.761 40.761 41.639 -0.878 RESID 656 (L): H 8.022 8.022 7.684 0.338 RESID 657 (L): N 118.079 118.079 119.949 -1.870 RESID 657 (L): HA 3.838 3.838 3.868 -0.030 RESID 657 (L): C 177.304 177.304 178.999 -1.695 RESID 657 (L): CA 57.576 57.576 58.231 -0.655 RESID 657 (L): CB 40.796 40.796 41.648 -0.851 RESID 657 (L): H 8.073 8.073 8.151 -0.078 RESID 658 (L): N 118.238 118.238 118.955 -0.717 RESID 658 (L): HA 3.923 3.923 3.912 0.011 RESID 658 (L): C 177.353 177.353 179.163 -1.810 RESID 658 (L): CA 57.509 57.509 58.005 -0.496 RESID 658 (L): CB 40.889 40.889 41.650 -0.761 RESID 658 (L): H 8.148 8.148 7.725 0.423 RESID 659 (V): N 117.951 117.951 118.865 -0.914 RESID 659 (V): HA 3.504 3.504 3.670 -0.166 RESID 659 (V): C 176.888 176.888 177.972 -1.084 RESID 659 (V): CA 66.492 66.492 66.516 -0.024 RESID 659 (V): CB 30.372 30.372 31.076 -0.704 RESID 659 (V): H 8.150 8.150 7.717 0.433 RESID 660 (V): N 119.240 119.240 120.369 -1.129 RESID 660 (V): HA 3.489 3.489 3.522 -0.033 RESID 660 (V): C 176.494 176.494 177.513 -1.019 RESID 660 (V): CA 66.350 66.350 67.082 -0.732 RESID 660 (V): CB 30.390 30.390 31.203 -0.813 RESID 660 (V): H 8.220 8.220 7.917 0.303 RESID 661 (A): N 121.414 121.414 122.593 -1.179 RESID 661 (A): HA 3.892 3.892 4.003 -0.111 RESID 661 (A): C 178.419 178.419 179.612 -1.193 RESID 661 (A): CA 55.095 55.095 55.359 -0.264 RESID 661 (A): CB 17.299 17.299 18.168 -0.869 RESID 661 (A): H 8.562 8.562 7.781 0.781 RESID 662 (L): N 117.019 117.019 118.791 -1.772 RESID 662 (L): HA 3.977 3.977 3.886 0.091 RESID 662 (L): C 178.078 178.078 179.201 -1.123 RESID 662 (L): CA 57.316 57.316 57.574 -0.258 RESID 662 (L): CB 41.039 41.039 41.680 -0.641 RESID 662 (L): H 8.460 8.460 7.947 0.513 RESID 663 (G): N 106.924 106.924 107.293 -0.369 RESID 663 (G): C 174.372 174.372 176.127 -1.755 RESID 663 (G): CA 47.099 47.099 47.319 -0.220 RESID 663 (G): H 8.683 8.683 8.042 0.641 RESID 664 (I): N 121.523 121.523 122.749 -1.226 RESID 664 (I): HA 3.699 3.699 3.664 0.035 RESID 664 (I): C 177.614 177.614 178.062 -0.448 RESID 664 (I): CA 65.035 65.035 65.157 -0.122 RESID 664 (I): CB 36.832 36.832 37.675 -0.843 RESID 664 (I): H 8.750 8.750 8.039 0.711 RESID 665 (G): N 107.803 107.803 108.353 -0.550 RESID 665 (G): C 174.402 174.402 176.310 -1.908 RESID 665 (G): CA 47.209 47.209 47.352 -0.143 RESID 665 (G): H 8.689 8.689 8.084 0.605 RESID 666 (L): N 121.365 121.365 122.028 -0.663 RESID 666 (L): HA 4.035 4.035 4.062 -0.027 RESID 666 (L): C 178.291 178.291 178.835 -0.544 RESID 666 (L): CA 57.331 57.331 57.077 0.255 RESID 666 (L): CB 41.220 41.220 41.803 -0.583 RESID 666 (L): H 8.744 8.744 7.929 0.815 RESID 667 (F): N 119.838 119.838 121.231 -1.393 RESID 667 (F): HA 4.091 4.091 4.028 0.063 RESID 667 (F): C 176.965 176.965 177.350 -0.385 RESID 667 (F): CA 61.031 61.031 61.810 -0.779 RESID 667 (F): CB 38.761 38.761 39.413 -0.652 RESID 667 (F): H 8.454 8.454 8.333 0.121 RESID 668 (M): N 116.868 116.868 117.146 -0.278 RESID 668 (M): HA 4.035 4.035 3.920 0.115 RESID 668 (M): C 177.678 177.678 178.798 -1.120 RESID 668 (M): CA 57.405 57.405 59.242 -1.837 RESID 668 (M): CB 31.739 31.739 32.504 -0.765 RESID 668 (M): H 8.701 8.701 8.659 0.042 RESID 669 (R): N 118.600 118.600 117.193 1.407 RESID 669 (R): HA 4.135 4.135 4.010 0.125 RESID 669 (R): C 177.120 177.120 177.678 -0.558 RESID 669 (R): CA 57.252 57.252 58.264 -1.012 RESID 669 (R): CB 29.504 29.504 29.916 -0.412 RESID 669 (R): H 8.044 8.044 7.702 0.342 RESID 670 (R): N 118.124 118.124 117.123 1.001 RESID 670 (R): HA 4.125 4.125 4.056 0.069 RESID 670 (R): C 176.240 176.240 176.214 0.026 RESID 670 (R): CA 56.738 56.738 57.527 -0.789 RESID 670 (R): CB 29.467 29.467 30.823 -1.356 RESID 670 (R): H 7.864 7.864 7.440 0.424 RESID 671 (R): N 117.904 117.904 118.208 -0.304 RESID 671 (R): HA 4.086 4.086 4.412 -0.326 RESID 671 (R): C 175.233 175.233 175.633 -0.400 RESID 671 (R): CA 55.731 55.731 54.297 1.434 RESID 671 (R): CB 29.494 29.494 30.856 -1.362 RESID 671 (R): H 7.677 7.677 7.169 0.508 RESID 672 (H): N 117.048 117.048 122.452 -5.404 RESID 672 (H): HA 4.603 4.603 4.467 0.136 RESID 672 (H): C 173.634 173.634 175.838 -2.204 RESID 672 (H): CA 54.841 54.841 56.967 -2.126 RESID 672 (H): CB 28.186 28.186 30.777 -2.591 RESID 672 (H): H 7.920 7.920 8.480 -0.560 RESID 673 (I): N 120.795 120.795 122.104 -1.309 RESID 673 (I): HA 4.074 4.074 4.286 -0.212 RESID 673 (I): C 174.922 174.922 176.301 -1.379 RESID 673 (I): CA 60.777 60.777 60.753 0.024 RESID 673 (I): CB 37.836 37.836 38.827 -0.991 RESID 673 (I): H 7.900 7.900 8.452 -0.552 RESID 674 (V): N 122.867 122.867 123.493 -0.626 RESID 674 (V): HA 4.081 4.081 3.829 0.252 RESID 674 (V): C 174.876 174.876 176.431 -1.555 RESID 674 (V): CA 61.370 61.370 64.056 -2.686 RESID 674 (V): CB 31.994 31.994 31.875 0.119 RESID 674 (V): H 8.003 8.003 8.250 -0.247 RESID 675 (R): N 124.866 124.866 120.704 4.162 RESID 675 (R): HA 4.057 4.057 4.269 -0.212 RESID 675 (R): C 174.922 174.922 176.765 -1.843 RESID 675 (R): CA 55.184 55.184 56.461 -1.277 RESID 675 (R): CB 30.316 30.316 31.126 -0.810 RESID 675 (R): H 8.266 8.266 7.839 0.427 RESID 676 (K): N 123.517 123.517 123.683 -0.166 RESID 676 (K): HA 4.265 4.265 4.128 0.137 RESID 676 (K): C 174.625 174.625 176.646 -2.021 RESID 676 (K): CA 55.753 55.753 58.552 -2.799 RESID 676 (K): CB 30.281 30.281 32.670 -2.389 RESID 676 (K): H 8.260 8.260 8.566 -0.306 N HA C CA CB H RESID 636 (C): -0.023 0.064 -0.857 -3.812 10.265 0.222 RESID 637 (P): ----- 0.064 -0.165 -0.538 1.413 ----- RESID 638 (T): 0.055 0.356 -0.234 -2.484 1.413 -0.208 RESID 639 (N): 1.955 -0.062 -0.504 0.040 -1.359 0.385 RESID 640 (G): 1.149 ----- -2.490 -0.470 ----- -0.304 RESID 641 (P): ----- -0.199 -0.090 -0.505 -1.086 ----- RESID 642 (K): -0.967 -0.209 0.101 -0.943 -2.141 0.213 RESID 643 (I): -4.282 -0.151 -1.045 -1.852 -0.276 -0.459 RESID 644 (P): ----- -0.115 -2.092 0.004 -0.865 ----- RESID 645 (S): 1.368 0.072 -1.194 -1.734 0.454 -0.200 RESID 646 (I): -1.403 0.199 -2.578 0.012 1.610 0.285 RESID 647 (A): -0.842 0.296 -2.689 -1.960 0.145 0.447 RESID 648 (T): -2.805 0.161 -1.870 -3.975 -0.408 0.029 RESID 649 (G): -0.970 ----- -2.624 -0.863 ----- 0.520 RESID 650 (M): -2.149 -0.142 -2.001 0.794 0.416 0.771 RESID 651 (V): -0.732 -0.115 -1.548 -1.191 -0.384 -0.760 RESID 652 (G): -1.431 ----- -2.118 -0.310 ----- 0.122 RESID 653 (A): -3.115 -0.273 -2.050 0.011 -0.802 0.308 RESID 654 (L): -3.101 0.074 -1.769 -0.897 -0.878 -0.507 RESID 655 (L): -0.829 0.003 -1.870 -0.410 -0.792 -0.017 RESID 656 (L): -0.996 -0.008 -1.905 -0.238 -0.878 0.338 RESID 657 (L): -1.870 -0.030 -1.695 -0.655 -0.851 -0.078 RESID 658 (L): -0.717 0.011 -1.810 -0.496 -0.761 0.423 RESID 659 (V): -0.914 -0.166 -1.084 -0.024 -0.704 0.433 RESID 660 (V): -1.129 -0.033 -1.019 -0.732 -0.813 0.303 RESID 661 (A): -1.179 -0.111 -1.193 -0.264 -0.869 0.781 RESID 662 (L): -1.772 0.091 -1.123 -0.258 -0.641 0.513 RESID 663 (G): -0.369 ----- -1.755 -0.220 ----- 0.641 RESID 664 (I): -1.226 0.035 -0.448 -0.122 -0.843 0.711 RESID 665 (G): -0.550 ----- -1.908 -0.143 ----- 0.605 RESID 666 (L): -0.663 -0.027 -0.544 0.255 -0.583 0.815 RESID 667 (F): -1.393 0.063 -0.385 -0.779 -0.652 0.121 RESID 668 (M): -0.278 0.115 -1.120 -1.837 -0.765 0.042 RESID 669 (R): 1.407 0.125 -0.558 -1.012 -0.412 0.342 RESID 670 (R): 1.001 0.069 0.026 -0.789 -1.356 0.424 RESID 671 (R): -0.304 -0.326 -0.400 1.434 -1.362 0.508 RESID 672 (H): -5.404 0.136 -2.204 -2.126 -2.591 -0.560 RESID 673 (I): -1.309 -0.212 -1.379 0.024 -0.991 -0.552 RESID 674 (V): -0.626 0.252 -1.555 -2.686 0.119 -0.247 RESID 675 (R): 4.162 -0.212 -1.843 -1.277 -0.810 0.427 RESID 676 (K): -0.166 0.137 -2.021 -2.799 -2.389 -0.306 DATA CS_STAT_INFO N RMS: 1.860 ppm Count: 39 Average Difference: 0.869 +/- 1.666 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 48 Average Difference: -0.037 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 1.569 ppm Count: 42 Average Difference: 1.364 +/- 0.785 ppm DATA CS_STAT_INFO CA RMS: 1.415 ppm Count: 42 Average Difference: 0.881 +/- 1.121 ppm DATA CS_STAT_INFO CB RMS: 2.024 ppm Count: 36 Average Difference: 0.317 +/- 2.028 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 39 Average Difference: -0.160 +/- 0.421 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 111.025 -2.208 RESID 635 (G): C 172.499 172.499 173.738 -1.239 RESID 635 (G): CA 44.269 44.269 45.156 -0.887 RESID 635 (G): H 8.390 8.390 8.572 -0.182 RESID 636 (C): N 120.634 120.634 123.370 -2.736 RESID 636 (C): HA 5.022 5.022 4.774 0.248 RESID 636 (C): C 172.181 172.181 173.295 -1.114 RESID 636 (C): CA 52.594 52.594 56.725 -4.131 RESID 636 (C): CB 39.488 39.488 29.505 9.983 RESID 636 (C): H 8.327 8.327 8.229 0.098 RESID 637 (P): HA 4.500 4.500 4.487 0.013 RESID 637 (P): C 176.215 176.215 176.152 0.063 RESID 637 (P): CA 62.678 62.678 64.273 -1.595 RESID 637 (P): CB 31.342 31.342 31.694 -0.352 RESID 638 (T): N 113.690 113.690 109.846 3.844 RESID 638 (T): HA 4.305 4.305 3.960 0.345 RESID 638 (T): C 173.495 173.495 173.193 0.302 RESID 638 (T): CA 60.998 60.998 62.812 -1.814 RESID 638 (T): CB 68.954 68.954 66.916 2.038 RESID 638 (T): H 8.114 8.114 8.061 0.053 RESID 639 (N): N 120.695 120.695 118.338 2.357 RESID 639 (N): HA 4.773 4.773 4.814 -0.041 RESID 639 (N): C 174.216 174.216 174.744 -0.528 RESID 639 (N): CA 52.357 52.357 52.979 -0.622 RESID 639 (N): CB 38.581 38.581 39.408 -0.827 RESID 639 (N): H 8.301 8.301 8.007 0.294 RESID 640 (G): N 108.827 108.827 112.564 -3.737 RESID 640 (G): C 170.506 170.506 172.510 -2.004 RESID 640 (G): CA 43.855 43.855 44.773 -0.917 RESID 640 (G): H 8.111 8.111 8.317 -0.206 RESID 641 (P): HA 4.452 4.452 4.921 -0.469 RESID 641 (P): C 175.669 175.669 176.190 -0.521 RESID 641 (P): CA 62.075 62.075 63.168 -1.093 RESID 641 (P): CB 31.488 31.488 32.988 -1.500 RESID 642 (K): N 121.521 121.521 120.627 0.894 RESID 642 (K): HA 4.326 4.326 4.546 -0.220 RESID 642 (K): C 175.106 175.106 175.024 0.082 RESID 642 (K): CA 55.103 55.103 55.826 -0.723 RESID 642 (K): CB 32.370 32.370 34.189 -1.819 RESID 642 (K): H 8.417 8.417 8.087 0.330 RESID 643 (I): N 121.410 121.410 123.922 -2.512 RESID 643 (I): HA 4.335 4.335 4.442 -0.107 RESID 643 (I): C 173.587 173.587 174.797 -1.210 RESID 643 (I): CA 57.874 57.874 59.827 -1.953 RESID 643 (I): CB 37.618 37.618 37.755 -0.137 RESID 643 (I): H 8.069 8.069 8.532 -0.463 RESID 644 (P): HA 4.453 4.453 4.563 -0.110 RESID 644 (P): C 175.623 175.623 177.559 -1.936 RESID 644 (P): CA 62.459 62.459 62.348 0.111 RESID 644 (P): CB 31.508 31.508 32.400 -0.892 RESID 645 (S): N 115.445 115.445 113.773 1.672 RESID 645 (S): HA 4.374 4.374 4.253 0.121 RESID 645 (S): C 174.611 174.611 175.948 -1.337 RESID 645 (S): CA 58.566 58.566 60.239 -1.673 RESID 645 (S): CB 62.842 62.842 62.909 -0.067 RESID 645 (S): H 8.267 8.267 8.437 -0.170 RESID 646 (I): N 120.612 120.612 121.106 -0.494 RESID 646 (I): HA 4.109 4.109 3.830 0.279 RESID 646 (I): C 174.703 174.703 176.987 -2.284 RESID 646 (I): CA 61.222 61.222 62.589 -1.367 RESID 646 (I): CB 37.660 37.660 36.984 0.676 RESID 646 (I): H 8.252 8.252 7.903 0.349 RESID 647 (A): N 123.224 123.224 123.710 -0.486 RESID 647 (A): HA 4.163 4.163 3.887 0.276 RESID 647 (A): C 176.526 176.526 179.053 -2.527 RESID 647 (A): CA 53.184 53.184 55.073 -1.889 RESID 647 (A): CB 18.249 18.249 18.079 0.170 RESID 647 (A): H 8.084 8.084 7.649 0.435 RESID 648 (T): N 111.699 111.699 114.557 -2.858 RESID 648 (T): HA 4.021 4.021 3.836 0.185 RESID 648 (T): C 175.018 175.018 176.951 -1.933 RESID 648 (T): CA 63.554 63.554 66.893 -3.339 RESID 648 (T): CB 68.098 68.098 68.475 -0.377 RESID 648 (T): H 7.757 7.757 7.746 0.011 RESID 649 (G): N 108.587 108.587 109.579 -0.992 RESID 649 (G): C 173.686 173.686 176.206 -2.520 RESID 649 (G): CA 45.944 45.944 46.741 -0.797 RESID 649 (G): H 8.423 8.423 7.877 0.546 RESID 650 (M): N 119.486 119.486 121.715 -2.229 RESID 650 (M): HA 4.135 4.135 4.232 -0.097 RESID 650 (M): C 176.632 176.632 178.675 -2.043 RESID 650 (M): CA 57.749 57.749 57.057 0.692 RESID 650 (M): CB 32.067 32.067 31.756 0.311 RESID 650 (M): H 8.332 8.332 7.577 0.755 RESID 651 (V): N 118.009 118.009 119.074 -1.065 RESID 651 (V): HA 3.540 3.540 3.599 -0.059 RESID 651 (V): C 176.672 176.672 177.941 -1.269 RESID 651 (V): CA 66.279 66.279 67.240 -0.961 RESID 651 (V): CB 30.298 30.298 31.229 -0.931 RESID 651 (V): H 8.038 8.038 8.777 -0.739 RESID 652 (G): N 105.785 105.785 106.674 -0.889 RESID 652 (G): C 173.359 173.359 175.414 -2.055 RESID 652 (G): CA 46.988 46.988 47.258 -0.270 RESID 652 (G): H 8.157 8.157 7.975 0.182 RESID 653 (A): N 121.803 121.803 124.902 -3.099 RESID 653 (A): HA 3.927 3.927 4.201 -0.274 RESID 653 (A): C 177.608 177.608 179.708 -2.100 RESID 653 (A): CA 54.647 54.647 54.652 -0.005 RESID 653 (A): CB 17.557 17.557 18.360 -0.803 RESID 653 (A): H 8.050 8.050 7.824 0.226 RESID 654 (L): N 116.652 116.652 119.761 -3.109 RESID 654 (L): HA 3.952 3.952 3.901 0.051 RESID 654 (L): C 177.361 177.361 179.131 -1.770 RESID 654 (L): CA 57.262 57.262 58.145 -0.883 RESID 654 (L): CB 40.903 40.903 41.809 -0.906 RESID 654 (L): H 7.919 7.919 8.382 -0.463 RESID 655 (L): N 117.910 117.910 118.820 -0.910 RESID 655 (L): HA 3.937 3.937 3.947 -0.010 RESID 655 (L): C 177.353 177.353 179.259 -1.906 RESID 655 (L): CA 57.515 57.515 57.907 -0.392 RESID 655 (L): CB 40.810 40.810 41.632 -0.821 RESID 655 (L): H 8.189 8.189 8.205 -0.016 RESID 656 (L): N 118.140 118.140 119.242 -1.102 RESID 656 (L): HA 3.909 3.909 3.921 -0.012 RESID 656 (L): C 177.304 177.304 179.141 -1.837 RESID 656 (L): CA 57.497 57.497 57.820 -0.323 RESID 656 (L): CB 40.761 40.761 41.684 -0.923 RESID 656 (L): H 8.022 8.022 7.806 0.216 RESID 657 (L): N 118.079 118.079 119.874 -1.795 RESID 657 (L): HA 3.838 3.838 3.867 -0.029 RESID 657 (L): C 177.304 177.304 178.999 -1.695 RESID 657 (L): CA 57.576 57.576 58.256 -0.680 RESID 657 (L): CB 40.796 40.796 41.648 -0.852 RESID 657 (L): H 8.073 8.073 8.230 -0.157 RESID 658 (L): N 118.238 118.238 118.752 -0.514 RESID 658 (L): HA 3.923 3.923 3.924 -0.001 RESID 658 (L): C 177.353 177.353 179.157 -1.804 RESID 658 (L): CA 57.509 57.509 58.109 -0.600 RESID 658 (L): CB 40.889 40.889 41.744 -0.855 RESID 658 (L): H 8.148 8.148 7.697 0.451 RESID 659 (V): N 117.951 117.951 118.987 -1.036 RESID 659 (V): HA 3.504 3.504 3.607 -0.103 RESID 659 (V): C 176.888 176.888 178.044 -1.156 RESID 659 (V): CA 66.492 66.492 66.556 -0.064 RESID 659 (V): CB 30.372 30.372 31.508 -1.135 RESID 659 (V): H 8.150 8.150 7.595 0.555 RESID 660 (V): N 119.240 119.240 120.628 -1.388 RESID 660 (V): HA 3.489 3.489 3.614 -0.125 RESID 660 (V): C 176.494 176.494 177.564 -1.070 RESID 660 (V): CA 66.350 66.350 66.593 -0.243 RESID 660 (V): CB 30.390 30.390 30.951 -0.561 RESID 660 (V): H 8.220 8.220 8.028 0.192 RESID 661 (A): N 121.414 121.414 122.308 -0.894 RESID 661 (A): HA 3.892 3.892 4.048 -0.156 RESID 661 (A): C 178.419 178.419 179.757 -1.338 RESID 661 (A): CA 55.095 55.095 55.313 -0.218 RESID 661 (A): CB 17.299 17.299 18.161 -0.862 RESID 661 (A): H 8.562 8.562 7.837 0.725 RESID 662 (L): N 117.019 117.019 118.839 -1.820 RESID 662 (L): HA 3.977 3.977 3.889 0.088 RESID 662 (L): C 178.078 178.078 179.219 -1.141 RESID 662 (L): CA 57.316 57.316 57.561 -0.245 RESID 662 (L): CB 41.039 41.039 41.655 -0.616 RESID 662 (L): H 8.460 8.460 7.927 0.533 RESID 663 (G): N 106.924 106.924 107.145 -0.221 RESID 663 (G): C 174.372 174.372 176.123 -1.751 RESID 663 (G): CA 47.099 47.099 47.219 -0.120 RESID 663 (G): H 8.683 8.683 7.939 0.744 RESID 664 (I): N 121.523 121.523 122.645 -1.122 RESID 664 (I): HA 3.699 3.699 3.661 0.038 RESID 664 (I): C 177.614 177.614 178.169 -0.555 RESID 664 (I): CA 65.035 65.035 65.058 -0.023 RESID 664 (I): CB 36.832 36.832 37.754 -0.922 RESID 664 (I): H 8.750 8.750 7.952 0.798 RESID 665 (G): N 107.803 107.803 108.114 -0.311 RESID 665 (G): C 174.402 174.402 176.049 -1.647 RESID 665 (G): CA 47.209 47.209 47.323 -0.114 RESID 665 (G): H 8.689 8.689 8.057 0.632 RESID 666 (L): N 121.365 121.365 122.138 -0.773 RESID 666 (L): HA 4.035 4.035 3.959 0.076 RESID 666 (L): C 178.291 178.291 179.124 -0.833 RESID 666 (L): CA 57.331 57.331 57.349 -0.018 RESID 666 (L): CB 41.220 41.220 41.858 -0.638 RESID 666 (L): H 8.744 8.744 7.938 0.806 RESID 667 (F): N 119.838 119.838 120.212 -0.374 RESID 667 (F): HA 4.091 4.091 4.177 -0.086 RESID 667 (F): C 176.965 176.965 177.047 -0.082 RESID 667 (F): CA 61.031 61.031 61.062 -0.032 RESID 667 (F): CB 38.761 38.761 39.542 -0.781 RESID 667 (F): H 8.454 8.454 7.864 0.590 RESID 668 (M): N 116.868 116.868 119.223 -2.355 RESID 668 (M): HA 4.035 4.035 3.702 0.333 RESID 668 (M): C 177.678 177.678 178.569 -0.891 RESID 668 (M): CA 57.405 57.405 59.650 -2.245 RESID 668 (M): CB 31.739 31.739 32.322 -0.583 RESID 668 (M): H 8.701 8.701 8.524 0.177 RESID 669 (R): N 118.600 118.600 116.441 2.159 RESID 669 (R): HA 4.135 4.135 4.152 -0.017 RESID 669 (R): C 177.120 177.120 178.176 -1.056 RESID 669 (R): CA 57.252 57.252 58.588 -1.336 RESID 669 (R): CB 29.504 29.504 30.114 -0.610 RESID 669 (R): H 8.044 8.044 7.956 0.088 RESID 670 (R): N 118.124 118.124 117.995 0.129 RESID 670 (R): HA 4.125 4.125 4.115 0.010 RESID 670 (R): C 176.240 176.240 177.799 -1.559 RESID 670 (R): CA 56.738 56.738 57.969 -1.231 RESID 670 (R): CB 29.467 29.467 29.842 -0.375 RESID 670 (R): H 7.864 7.864 7.403 0.461 RESID 671 (R): N 117.904 117.904 115.080 2.824 RESID 671 (R): HA 4.086 4.086 4.244 -0.158 RESID 671 (R): C 175.233 175.233 176.492 -1.259 RESID 671 (R): CA 55.731 55.731 56.345 -0.614 RESID 671 (R): CB 29.494 29.494 31.795 -2.301 RESID 671 (R): H 7.677 7.677 7.147 0.530 RESID 672 (H): N 117.048 117.048 118.540 -1.492 RESID 672 (H): HA 4.603 4.603 4.589 0.014 RESID 672 (H): C 173.634 173.634 174.931 -1.297 RESID 672 (H): CA 54.841 54.841 55.419 -0.578 RESID 672 (H): CB 28.186 28.186 30.638 -2.452 RESID 672 (H): H 7.920 7.920 7.877 0.043 RESID 673 (I): N 120.795 120.795 121.383 -0.588 RESID 673 (I): HA 4.074 4.074 4.390 -0.316 RESID 673 (I): C 174.922 174.922 175.342 -0.420 RESID 673 (I): CA 60.777 60.777 60.286 0.491 RESID 673 (I): CB 37.836 37.836 38.415 -0.579 RESID 673 (I): H 7.900 7.900 8.215 -0.315 RESID 674 (V): N 122.867 122.867 126.452 -3.585 RESID 674 (V): HA 4.081 4.081 3.997 0.084 RESID 674 (V): C 174.876 174.876 175.997 -1.121 RESID 674 (V): CA 61.370 61.370 62.670 -1.300 RESID 674 (V): CB 31.994 31.994 33.556 -1.562 RESID 674 (V): H 8.003 8.003 8.347 -0.344 RESID 675 (R): N 124.866 124.866 125.697 -0.831 RESID 675 (R): HA 4.057 4.057 4.361 -0.304 RESID 675 (R): C 174.922 174.922 176.090 -1.168 RESID 675 (R): CA 55.184 55.184 56.797 -1.613 RESID 675 (R): CB 30.316 30.316 30.757 -0.441 RESID 675 (R): H 8.266 8.266 8.502 -0.236 RESID 676 (K): N 123.517 123.517 120.517 3.000 RESID 676 (K): HA 4.265 4.265 4.062 0.203 RESID 676 (K): C 174.625 174.625 176.225 -1.600 RESID 676 (K): CA 55.753 55.753 57.497 -1.744 RESID 676 (K): CB 30.281 30.281 31.213 -0.932 RESID 676 (K): H 8.260 8.260 8.564 -0.304 N HA C CA CB H RESID 636 (C): -2.736 0.248 -1.114 -4.131 9.983 0.098 RESID 637 (P): ----- 0.013 0.063 -1.595 -0.352 ----- RESID 638 (T): 3.844 0.345 0.302 -1.814 2.038 0.053 RESID 639 (N): 2.357 -0.041 -0.528 -0.622 -0.827 0.294 RESID 640 (G): -3.737 ----- -2.004 -0.917 ----- -0.206 RESID 641 (P): ----- -0.469 -0.521 -1.093 -1.500 ----- RESID 642 (K): 0.894 -0.220 0.082 -0.723 -1.819 0.330 RESID 643 (I): -2.512 -0.107 -1.210 -1.953 -0.137 -0.463 RESID 644 (P): ----- -0.110 -1.936 0.111 -0.892 ----- RESID 645 (S): 1.672 0.121 -1.337 -1.673 -0.067 -0.170 RESID 646 (I): -0.494 0.279 -2.284 -1.367 0.676 0.349 RESID 647 (A): -0.486 0.276 -2.527 -1.889 0.170 0.435 RESID 648 (T): -2.858 0.185 -1.933 -3.339 -0.377 0.011 RESID 649 (G): -0.992 ----- -2.520 -0.797 ----- 0.546 RESID 650 (M): -2.229 -0.097 -2.043 0.692 0.311 0.755 RESID 651 (V): -1.065 -0.059 -1.269 -0.961 -0.931 -0.739 RESID 652 (G): -0.889 ----- -2.055 -0.270 ----- 0.182 RESID 653 (A): -3.099 -0.274 -2.100 -0.005 -0.803 0.226 RESID 654 (L): -3.109 0.051 -1.770 -0.883 -0.906 -0.463 RESID 655 (L): -0.910 -0.010 -1.906 -0.392 -0.821 -0.016 RESID 656 (L): -1.102 -0.012 -1.837 -0.323 -0.923 0.216 RESID 657 (L): -1.795 -0.029 -1.695 -0.680 -0.852 -0.157 RESID 658 (L): -0.514 -0.001 -1.804 -0.600 -0.855 0.451 RESID 659 (V): -1.036 -0.103 -1.156 -0.064 -1.135 0.555 RESID 660 (V): -1.388 -0.125 -1.070 -0.243 -0.561 0.192 RESID 661 (A): -0.894 -0.156 -1.338 -0.218 -0.862 0.725 RESID 662 (L): -1.820 0.088 -1.141 -0.245 -0.616 0.533 RESID 663 (G): -0.221 ----- -1.751 -0.120 ----- 0.744 RESID 664 (I): -1.122 0.038 -0.555 -0.023 -0.922 0.798 RESID 665 (G): -0.311 ----- -1.647 -0.114 ----- 0.632 RESID 666 (L): -0.773 0.076 -0.833 -0.018 -0.638 0.806 RESID 667 (F): -0.374 -0.086 -0.082 -0.032 -0.781 0.590 RESID 668 (M): -2.355 0.333 -0.891 -2.245 -0.583 0.177 RESID 669 (R): 2.159 -0.017 -1.056 -1.336 -0.610 0.088 RESID 670 (R): 0.129 0.010 -1.559 -1.231 -0.375 0.461 RESID 671 (R): 2.824 -0.158 -1.259 -0.614 -2.301 0.530 RESID 672 (H): -1.492 0.014 -1.297 -0.578 -2.452 0.043 RESID 673 (I): -0.588 -0.316 -0.420 0.491 -0.579 -0.315 RESID 674 (V): -3.585 0.084 -1.121 -1.300 -1.562 -0.344 RESID 675 (R): -0.831 -0.304 -1.168 -1.613 -0.441 -0.236 RESID 676 (K): 3.000 0.203 -1.600 -1.744 -0.932 -0.304 DATA CS_STAT_INFO N RMS: 1.964 ppm Count: 39 Average Difference: 0.786 +/- 1.824 ppm DATA CS_STAT_INFO HA RMS: 0.178 ppm Count: 48 Average Difference: -0.018 +/- 0.178 ppm DATA CS_STAT_INFO C RMS: 1.481 ppm Count: 42 Average Difference: 1.313 +/- 0.695 ppm DATA CS_STAT_INFO CA RMS: 1.297 ppm Count: 42 Average Difference: 0.889 +/- 0.955 ppm DATA CS_STAT_INFO CB RMS: 1.955 ppm Count: 36 Average Difference: 0.395 +/- 1.942 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 39 Average Difference: -0.185 +/- 0.402 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.213 -1.396 RESID 635 (G): C 172.499 172.499 173.239 -0.740 RESID 635 (G): CA 44.269 44.269 45.350 -1.081 RESID 635 (G): H 8.390 8.390 8.267 0.123 RESID 636 (C): N 120.634 120.634 121.057 -0.423 RESID 636 (C): HA 5.022 5.022 4.863 0.159 RESID 636 (C): C 172.181 172.181 173.721 -1.540 RESID 636 (C): CA 52.594 52.594 56.913 -4.319 RESID 636 (C): CB 39.488 39.488 27.676 11.812 RESID 636 (C): H 8.327 8.327 8.187 0.140 RESID 637 (P): HA 4.500 4.500 4.521 -0.021 RESID 637 (P): C 176.215 176.215 177.258 -1.043 RESID 637 (P): CA 62.678 62.678 64.363 -1.685 RESID 637 (P): CB 31.342 31.342 31.986 -0.644 RESID 638 (T): N 113.690 113.690 111.534 2.156 RESID 638 (T): HA 4.305 4.305 4.061 0.244 RESID 638 (T): C 173.495 173.495 174.602 -1.107 RESID 638 (T): CA 60.998 60.998 63.515 -2.517 RESID 638 (T): CB 68.954 68.954 68.918 0.036 RESID 638 (T): H 8.114 8.114 7.928 0.186 RESID 639 (N): N 120.695 120.695 119.609 1.086 RESID 639 (N): HA 4.773 4.773 4.543 0.230 RESID 639 (N): C 174.216 174.216 175.322 -1.106 RESID 639 (N): CA 52.357 52.357 54.011 -1.654 RESID 639 (N): CB 38.581 38.581 38.234 0.346 RESID 639 (N): H 8.301 8.301 7.598 0.703 RESID 640 (G): N 108.827 108.827 108.327 0.500 RESID 640 (G): C 170.506 170.506 172.389 -1.883 RESID 640 (G): CA 43.855 43.855 44.402 -0.547 RESID 640 (G): H 8.111 8.111 8.396 -0.285 RESID 641 (P): HA 4.452 4.452 4.508 -0.056 RESID 641 (P): C 175.669 175.669 176.025 -0.356 RESID 641 (P): CA 62.075 62.075 62.794 -0.719 RESID 641 (P): CB 31.488 31.488 32.436 -0.948 RESID 642 (K): N 121.521 121.521 123.035 -1.514 RESID 642 (K): HA 4.326 4.326 4.604 -0.278 RESID 642 (K): C 175.106 175.106 175.636 -0.530 RESID 642 (K): CA 55.103 55.103 56.303 -1.200 RESID 642 (K): CB 32.370 32.370 35.237 -2.867 RESID 642 (K): H 8.417 8.417 8.302 0.115 RESID 643 (I): N 121.410 121.410 124.822 -3.412 RESID 643 (I): HA 4.335 4.335 4.476 -0.141 RESID 643 (I): C 173.587 173.587 174.742 -1.155 RESID 643 (I): CA 57.874 57.874 59.538 -1.664 RESID 643 (I): CB 37.618 37.618 38.251 -0.633 RESID 643 (I): H 8.069 8.069 8.411 -0.342 RESID 644 (P): HA 4.453 4.453 4.574 -0.121 RESID 644 (P): C 175.623 175.623 177.728 -2.105 RESID 644 (P): CA 62.459 62.459 62.448 0.011 RESID 644 (P): CB 31.508 31.508 32.371 -0.863 RESID 645 (S): N 115.445 115.445 114.039 1.406 RESID 645 (S): HA 4.374 4.374 4.293 0.081 RESID 645 (S): C 174.611 174.611 175.718 -1.107 RESID 645 (S): CA 58.566 58.566 60.422 -1.856 RESID 645 (S): CB 62.842 62.842 62.512 0.330 RESID 645 (S): H 8.267 8.267 8.469 -0.202 RESID 646 (I): N 120.612 120.612 121.822 -1.210 RESID 646 (I): HA 4.109 4.109 3.915 0.194 RESID 646 (I): C 174.703 174.703 177.318 -2.615 RESID 646 (I): CA 61.222 61.222 61.180 0.042 RESID 646 (I): CB 37.660 37.660 36.047 1.613 RESID 646 (I): H 8.252 8.252 7.944 0.308 RESID 647 (A): N 123.224 123.224 124.047 -0.823 RESID 647 (A): HA 4.163 4.163 3.870 0.293 RESID 647 (A): C 176.526 176.526 179.234 -2.708 RESID 647 (A): CA 53.184 53.184 55.190 -2.006 RESID 647 (A): CB 18.249 18.249 18.138 0.111 RESID 647 (A): H 8.084 8.084 7.641 0.443 RESID 648 (T): N 111.699 111.699 114.405 -2.706 RESID 648 (T): HA 4.021 4.021 3.877 0.144 RESID 648 (T): C 175.018 175.018 176.910 -1.892 RESID 648 (T): CA 63.554 63.554 67.524 -3.970 RESID 648 (T): CB 68.098 68.098 68.450 -0.352 RESID 648 (T): H 7.757 7.757 7.724 0.033 RESID 649 (G): N 108.587 108.587 109.483 -0.896 RESID 649 (G): C 173.686 173.686 176.305 -2.619 RESID 649 (G): CA 45.944 45.944 46.801 -0.857 RESID 649 (G): H 8.423 8.423 7.917 0.506 RESID 650 (M): N 119.486 119.486 121.468 -1.982 RESID 650 (M): HA 4.135 4.135 4.309 -0.174 RESID 650 (M): C 176.632 176.632 178.638 -2.006 RESID 650 (M): CA 57.749 57.749 56.909 0.840 RESID 650 (M): CB 32.067 32.067 31.651 0.416 RESID 650 (M): H 8.332 8.332 7.564 0.768 RESID 651 (V): N 118.009 118.009 119.068 -1.059 RESID 651 (V): HA 3.540 3.540 3.681 -0.141 RESID 651 (V): C 176.672 176.672 178.211 -1.539 RESID 651 (V): CA 66.279 66.279 67.500 -1.221 RESID 651 (V): CB 30.298 30.298 30.800 -0.502 RESID 651 (V): H 8.038 8.038 8.787 -0.749 RESID 652 (G): N 105.785 105.785 107.137 -1.352 RESID 652 (G): C 173.359 173.359 175.455 -2.096 RESID 652 (G): CA 46.988 46.988 47.288 -0.300 RESID 652 (G): H 8.157 8.157 8.033 0.124 RESID 653 (A): N 121.803 121.803 124.948 -3.145 RESID 653 (A): HA 3.927 3.927 4.202 -0.275 RESID 653 (A): C 177.608 177.608 179.585 -1.977 RESID 653 (A): CA 54.647 54.647 54.643 0.004 RESID 653 (A): CB 17.557 17.557 18.343 -0.786 RESID 653 (A): H 8.050 8.050 7.731 0.319 RESID 654 (L): N 116.652 116.652 119.733 -3.081 RESID 654 (L): HA 3.952 3.952 3.866 0.086 RESID 654 (L): C 177.361 177.361 179.153 -1.792 RESID 654 (L): CA 57.262 57.262 58.121 -0.859 RESID 654 (L): CB 40.903 40.903 41.759 -0.856 RESID 654 (L): H 7.919 7.919 8.287 -0.368 RESID 655 (L): N 117.910 117.910 118.646 -0.736 RESID 655 (L): HA 3.937 3.937 3.932 0.005 RESID 655 (L): C 177.353 177.353 179.176 -1.823 RESID 655 (L): CA 57.515 57.515 57.889 -0.374 RESID 655 (L): CB 40.810 40.810 41.597 -0.787 RESID 655 (L): H 8.189 8.189 8.028 0.161 RESID 656 (L): N 118.140 118.140 119.280 -1.140 RESID 656 (L): HA 3.909 3.909 3.902 0.007 RESID 656 (L): C 177.304 177.304 179.219 -1.915 RESID 656 (L): CA 57.497 57.497 57.818 -0.321 RESID 656 (L): CB 40.761 40.761 41.632 -0.871 RESID 656 (L): H 8.022 8.022 7.651 0.371 RESID 657 (L): N 118.079 118.079 119.783 -1.704 RESID 657 (L): HA 3.838 3.838 3.859 -0.021 RESID 657 (L): C 177.304 177.304 179.026 -1.722 RESID 657 (L): CA 57.576 57.576 58.177 -0.601 RESID 657 (L): CB 40.796 40.796 41.602 -0.805 RESID 657 (L): H 8.073 8.073 8.320 -0.247 RESID 658 (L): N 118.238 118.238 118.958 -0.720 RESID 658 (L): HA 3.923 3.923 3.896 0.027 RESID 658 (L): C 177.353 177.353 179.104 -1.751 RESID 658 (L): CA 57.509 57.509 58.174 -0.665 RESID 658 (L): CB 40.889 40.889 41.770 -0.881 RESID 658 (L): H 8.148 8.148 7.707 0.441 RESID 659 (V): N 117.951 117.951 118.810 -0.859 RESID 659 (V): HA 3.504 3.504 3.593 -0.089 RESID 659 (V): C 176.888 176.888 178.037 -1.149 RESID 659 (V): CA 66.492 66.492 66.700 -0.208 RESID 659 (V): CB 30.372 30.372 31.469 -1.097 RESID 659 (V): H 8.150 8.150 7.706 0.444 RESID 660 (V): N 119.240 119.240 120.457 -1.217 RESID 660 (V): HA 3.489 3.489 3.593 -0.104 RESID 660 (V): C 176.494 176.494 177.553 -1.059 RESID 660 (V): CA 66.350 66.350 66.385 -0.035 RESID 660 (V): CB 30.390 30.390 30.858 -0.469 RESID 660 (V): H 8.220 8.220 7.936 0.284 RESID 661 (A): N 121.414 121.414 122.406 -0.992 RESID 661 (A): HA 3.892 3.892 4.022 -0.130 RESID 661 (A): C 178.419 178.419 179.815 -1.396 RESID 661 (A): CA 55.095 55.095 55.330 -0.235 RESID 661 (A): CB 17.299 17.299 18.149 -0.850 RESID 661 (A): H 8.562 8.562 7.862 0.700 RESID 662 (L): N 117.019 117.019 118.879 -1.860 RESID 662 (L): HA 3.977 3.977 3.866 0.111 RESID 662 (L): C 178.078 178.078 179.231 -1.153 RESID 662 (L): CA 57.316 57.316 57.689 -0.373 RESID 662 (L): CB 41.039 41.039 41.666 -0.627 RESID 662 (L): H 8.460 8.460 7.950 0.510 RESID 663 (G): N 106.924 106.924 107.218 -0.294 RESID 663 (G): C 174.372 174.372 176.116 -1.744 RESID 663 (G): CA 47.099 47.099 47.242 -0.143 RESID 663 (G): H 8.683 8.683 7.956 0.727 RESID 664 (I): N 121.523 121.523 122.818 -1.295 RESID 664 (I): HA 3.699 3.699 3.654 0.045 RESID 664 (I): C 177.614 177.614 178.133 -0.519 RESID 664 (I): CA 65.035 65.035 65.060 -0.025 RESID 664 (I): CB 36.832 36.832 37.669 -0.837 RESID 664 (I): H 8.750 8.750 8.174 0.576 RESID 665 (G): N 107.803 107.803 108.399 -0.596 RESID 665 (G): C 174.402 174.402 176.222 -1.820 RESID 665 (G): CA 47.209 47.209 47.326 -0.117 RESID 665 (G): H 8.689 8.689 8.258 0.431 RESID 666 (L): N 121.365 121.365 122.120 -0.755 RESID 666 (L): HA 4.035 4.035 4.059 -0.024 RESID 666 (L): C 178.291 178.291 178.929 -0.638 RESID 666 (L): CA 57.331 57.331 57.108 0.223 RESID 666 (L): CB 41.220 41.220 41.823 -0.603 RESID 666 (L): H 8.744 8.744 7.896 0.848 RESID 667 (F): N 119.838 119.838 121.333 -1.495 RESID 667 (F): HA 4.091 4.091 4.069 0.022 RESID 667 (F): C 176.965 176.965 177.292 -0.327 RESID 667 (F): CA 61.031 61.031 61.970 -0.939 RESID 667 (F): CB 38.761 38.761 39.435 -0.674 RESID 667 (F): H 8.454 8.454 8.522 -0.068 RESID 668 (M): N 116.868 116.868 117.580 -0.712 RESID 668 (M): HA 4.035 4.035 3.895 0.140 RESID 668 (M): C 177.678 177.678 178.422 -0.744 RESID 668 (M): CA 57.405 57.405 59.474 -2.068 RESID 668 (M): CB 31.739 31.739 32.505 -0.766 RESID 668 (M): H 8.701 8.701 8.676 0.025 RESID 669 (R): N 118.600 118.600 115.942 2.658 RESID 669 (R): HA 4.135 4.135 4.030 0.105 RESID 669 (R): C 177.120 177.120 179.061 -1.941 RESID 669 (R): CA 57.252 57.252 58.488 -1.236 RESID 669 (R): CB 29.504 29.504 30.058 -0.554 RESID 669 (R): H 8.044 8.044 7.722 0.322 RESID 670 (R): N 118.124 118.124 119.057 -0.933 RESID 670 (R): HA 4.125 4.125 4.254 -0.129 RESID 670 (R): C 176.240 176.240 178.485 -2.245 RESID 670 (R): CA 56.738 56.738 58.312 -1.573 RESID 670 (R): CB 29.467 29.467 30.192 -0.726 RESID 670 (R): H 7.864 7.864 7.874 -0.010 RESID 671 (R): N 117.904 117.904 119.096 -1.192 RESID 671 (R): HA 4.086 4.086 3.872 0.214 RESID 671 (R): C 175.233 175.233 176.628 -1.395 RESID 671 (R): CA 55.731 55.731 58.715 -2.984 RESID 671 (R): CB 29.494 29.494 30.043 -0.548 RESID 671 (R): H 7.677 7.677 7.548 0.129 RESID 672 (H): N 117.048 117.048 114.058 2.990 RESID 672 (H): HA 4.603 4.603 4.440 0.163 RESID 672 (H): C 173.634 173.634 175.635 -2.001 RESID 672 (H): CA 54.841 54.841 56.920 -2.079 RESID 672 (H): CB 28.186 28.186 29.578 -1.392 RESID 672 (H): H 7.920 7.920 7.770 0.150 RESID 673 (I): N 120.795 120.795 121.322 -0.527 RESID 673 (I): HA 4.074 4.074 3.933 0.141 RESID 673 (I): C 174.922 174.922 176.037 -1.115 RESID 673 (I): CA 60.777 60.777 62.071 -1.294 RESID 673 (I): CB 37.836 37.836 36.914 0.922 RESID 673 (I): H 7.900 7.900 7.689 0.211 RESID 674 (V): N 122.867 122.867 123.798 -0.931 RESID 674 (V): HA 4.081 4.081 3.765 0.316 RESID 674 (V): C 174.876 174.876 175.183 -0.307 RESID 674 (V): CA 61.370 61.370 62.760 -1.390 RESID 674 (V): CB 31.994 31.994 29.910 2.084 RESID 674 (V): H 8.003 8.003 8.376 -0.373 RESID 675 (R): N 124.866 124.866 121.548 3.318 RESID 675 (R): HA 4.057 4.057 4.215 -0.158 RESID 675 (R): C 174.922 174.922 175.987 -1.065 RESID 675 (R): CA 55.184 55.184 56.435 -1.251 RESID 675 (R): CB 30.316 30.316 30.954 -0.638 RESID 675 (R): H 8.266 8.266 8.354 -0.088 RESID 676 (K): N 123.517 123.517 120.806 2.711 RESID 676 (K): HA 4.265 4.265 4.252 0.013 RESID 676 (K): C 174.625 174.625 176.734 -2.109 RESID 676 (K): CA 55.753 55.753 56.731 -0.978 RESID 676 (K): CB 30.281 30.281 32.559 -2.277 RESID 676 (K): H 8.260 8.260 8.089 0.171 N HA C CA CB H RESID 636 (C): -0.423 0.159 -1.540 -4.319 11.812 0.140 RESID 637 (P): ----- -0.021 -1.043 -1.685 -0.644 ----- RESID 638 (T): 2.156 0.244 -1.107 -2.517 0.036 0.186 RESID 639 (N): 1.086 0.230 -1.106 -1.654 0.346 0.703 RESID 640 (G): 0.500 ----- -1.883 -0.547 ----- -0.285 RESID 641 (P): ----- -0.056 -0.356 -0.719 -0.948 ----- RESID 642 (K): -1.514 -0.278 -0.530 -1.200 -2.867 0.115 RESID 643 (I): -3.412 -0.141 -1.155 -1.664 -0.633 -0.342 RESID 644 (P): ----- -0.121 -2.105 0.011 -0.863 ----- RESID 645 (S): 1.406 0.081 -1.107 -1.856 0.330 -0.202 RESID 646 (I): -1.210 0.194 -2.615 0.042 1.613 0.308 RESID 647 (A): -0.823 0.293 -2.708 -2.006 0.111 0.443 RESID 648 (T): -2.706 0.144 -1.892 -3.970 -0.352 0.033 RESID 649 (G): -0.896 ----- -2.619 -0.857 ----- 0.506 RESID 650 (M): -1.982 -0.174 -2.006 0.840 0.416 0.768 RESID 651 (V): -1.059 -0.141 -1.539 -1.221 -0.502 -0.749 RESID 652 (G): -1.352 ----- -2.096 -0.300 ----- 0.124 RESID 653 (A): -3.145 -0.275 -1.977 0.004 -0.786 0.319 RESID 654 (L): -3.081 0.086 -1.792 -0.859 -0.856 -0.368 RESID 655 (L): -0.736 0.005 -1.823 -0.374 -0.787 0.161 RESID 656 (L): -1.140 0.007 -1.915 -0.321 -0.871 0.371 RESID 657 (L): -1.704 -0.021 -1.722 -0.601 -0.805 -0.247 RESID 658 (L): -0.720 0.027 -1.751 -0.665 -0.881 0.441 RESID 659 (V): -0.859 -0.089 -1.149 -0.208 -1.097 0.444 RESID 660 (V): -1.217 -0.104 -1.059 -0.035 -0.469 0.284 RESID 661 (A): -0.992 -0.130 -1.396 -0.235 -0.850 0.700 RESID 662 (L): -1.860 0.111 -1.153 -0.373 -0.627 0.510 RESID 663 (G): -0.294 ----- -1.744 -0.143 ----- 0.727 RESID 664 (I): -1.295 0.045 -0.519 -0.025 -0.837 0.576 RESID 665 (G): -0.596 ----- -1.820 -0.117 ----- 0.431 RESID 666 (L): -0.755 -0.024 -0.638 0.223 -0.603 0.848 RESID 667 (F): -1.495 0.022 -0.327 -0.939 -0.674 -0.068 RESID 668 (M): -0.712 0.140 -0.744 -2.068 -0.766 0.025 RESID 669 (R): 2.658 0.105 -1.941 -1.236 -0.554 0.322 RESID 670 (R): -0.933 -0.129 -2.245 -1.573 -0.726 -0.010 RESID 671 (R): -1.192 0.214 -1.395 -2.984 -0.548 0.129 RESID 672 (H): 2.990 0.163 -2.001 -2.079 -1.392 0.150 RESID 673 (I): -0.527 0.141 -1.115 -1.294 0.922 0.211 RESID 674 (V): -0.931 0.316 -0.307 -1.390 2.084 -0.373 RESID 675 (R): 3.318 -0.158 -1.065 -1.251 -0.638 -0.088 RESID 676 (K): 2.711 0.013 -2.109 -0.978 -2.277 0.171 DATA CS_STAT_INFO N RMS: 1.723 ppm Count: 39 Average Difference: 0.619 +/- 1.629 ppm DATA CS_STAT_INFO HA RMS: 0.148 ppm Count: 48 Average Difference: -0.040 +/- 0.144 ppm DATA CS_STAT_INFO C RMS: 1.604 ppm Count: 42 Average Difference: 1.473 +/- 0.643 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 42 Average Difference: 1.053 +/- 1.071 ppm DATA CS_STAT_INFO CB RMS: 2.213 ppm Count: 36 Average Difference: 0.172 +/- 2.237 ppm DATA CS_STAT_INFO HN RMS: 0.403 ppm Count: 39 Average Difference: -0.193 +/- 0.359 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.969 -2.152 RESID 635 (G): C 172.499 172.499 173.715 -1.216 RESID 635 (G): CA 44.269 44.269 45.115 -0.846 RESID 635 (G): H 8.390 8.390 8.558 -0.168 RESID 636 (C): N 120.634 120.634 122.800 -2.166 RESID 636 (C): HA 5.022 5.022 4.526 0.496 RESID 636 (C): C 172.181 172.181 173.033 -0.852 RESID 636 (C): CA 52.594 52.594 57.222 -4.628 RESID 636 (C): CB 39.488 39.488 29.023 10.465 RESID 636 (C): H 8.327 8.327 8.198 0.129 RESID 637 (P): HA 4.500 4.500 4.440 0.060 RESID 637 (P): C 176.215 176.215 176.520 -0.305 RESID 637 (P): CA 62.678 62.678 63.335 -0.657 RESID 637 (P): CB 31.342 31.342 30.316 1.026 RESID 638 (T): N 113.690 113.690 112.057 1.633 RESID 638 (T): HA 4.305 4.305 3.849 0.456 RESID 638 (T): C 173.495 173.495 173.484 0.011 RESID 638 (T): CA 60.998 60.998 63.355 -2.357 RESID 638 (T): CB 68.954 68.954 67.638 1.316 RESID 638 (T): H 8.114 8.114 8.252 -0.138 RESID 639 (N): N 120.695 120.695 119.099 1.596 RESID 639 (N): HA 4.773 4.773 4.753 0.020 RESID 639 (N): C 174.216 174.216 174.575 -0.359 RESID 639 (N): CA 52.357 52.357 53.245 -0.888 RESID 639 (N): CB 38.581 38.581 40.181 -1.600 RESID 639 (N): H 8.301 8.301 7.704 0.597 RESID 640 (G): N 108.827 108.827 108.829 -0.002 RESID 640 (G): C 170.506 170.506 172.776 -2.270 RESID 640 (G): CA 43.855 43.855 44.193 -0.338 RESID 640 (G): H 8.111 8.111 8.265 -0.154 RESID 641 (P): HA 4.452 4.452 4.564 -0.112 RESID 641 (P): C 175.669 175.669 175.950 -0.281 RESID 641 (P): CA 62.075 62.075 62.689 -0.614 RESID 641 (P): CB 31.488 31.488 32.616 -1.128 RESID 642 (K): N 121.521 121.521 122.454 -0.933 RESID 642 (K): HA 4.326 4.326 4.533 -0.207 RESID 642 (K): C 175.106 175.106 175.207 -0.101 RESID 642 (K): CA 55.103 55.103 56.095 -0.992 RESID 642 (K): CB 32.370 32.370 34.718 -2.349 RESID 642 (K): H 8.417 8.417 8.165 0.252 RESID 643 (I): N 121.410 121.410 125.453 -4.043 RESID 643 (I): HA 4.335 4.335 4.476 -0.141 RESID 643 (I): C 173.587 173.587 174.595 -1.008 RESID 643 (I): CA 57.874 57.874 59.700 -1.827 RESID 643 (I): CB 37.618 37.618 37.748 -0.130 RESID 643 (I): H 8.069 8.069 8.515 -0.446 RESID 644 (P): HA 4.453 4.453 4.565 -0.112 RESID 644 (P): C 175.623 175.623 177.520 -1.897 RESID 644 (P): CA 62.459 62.459 62.326 0.133 RESID 644 (P): CB 31.508 31.508 32.407 -0.900 RESID 645 (S): N 115.445 115.445 114.034 1.411 RESID 645 (S): HA 4.374 4.374 4.239 0.135 RESID 645 (S): C 174.611 174.611 176.233 -1.622 RESID 645 (S): CA 58.566 58.566 60.394 -1.828 RESID 645 (S): CB 62.842 62.842 62.827 0.015 RESID 645 (S): H 8.267 8.267 8.483 -0.216 RESID 646 (I): N 120.612 120.612 122.292 -1.680 RESID 646 (I): HA 4.109 4.109 3.834 0.275 RESID 646 (I): C 174.703 174.703 176.913 -2.210 RESID 646 (I): CA 61.222 61.222 62.756 -1.534 RESID 646 (I): CB 37.660 37.660 37.137 0.523 RESID 646 (I): H 8.252 8.252 7.949 0.303 RESID 647 (A): N 123.224 123.224 123.219 0.005 RESID 647 (A): HA 4.163 4.163 3.871 0.292 RESID 647 (A): C 176.526 176.526 179.081 -2.555 RESID 647 (A): CA 53.184 53.184 55.156 -1.972 RESID 647 (A): CB 18.249 18.249 18.052 0.198 RESID 647 (A): H 8.084 8.084 7.671 0.413 RESID 648 (T): N 111.699 111.699 114.842 -3.143 RESID 648 (T): HA 4.021 4.021 3.831 0.190 RESID 648 (T): C 175.018 175.018 176.957 -1.939 RESID 648 (T): CA 63.554 63.554 67.120 -3.566 RESID 648 (T): CB 68.098 68.098 68.484 -0.386 RESID 648 (T): H 7.757 7.757 7.734 0.023 RESID 649 (G): N 108.587 108.587 109.422 -0.835 RESID 649 (G): C 173.686 173.686 176.172 -2.486 RESID 649 (G): CA 45.944 45.944 46.808 -0.864 RESID 649 (G): H 8.423 8.423 7.838 0.585 RESID 650 (M): N 119.486 119.486 121.408 -1.922 RESID 650 (M): HA 4.135 4.135 4.276 -0.141 RESID 650 (M): C 176.632 176.632 178.676 -2.044 RESID 650 (M): CA 57.749 57.749 56.785 0.964 RESID 650 (M): CB 32.067 32.067 31.523 0.544 RESID 650 (M): H 8.332 8.332 7.593 0.739 RESID 651 (V): N 118.009 118.009 118.993 -0.984 RESID 651 (V): HA 3.540 3.540 3.712 -0.172 RESID 651 (V): C 176.672 176.672 178.357 -1.685 RESID 651 (V): CA 66.279 66.279 66.044 0.235 RESID 651 (V): CB 30.298 30.298 30.442 -0.144 RESID 651 (V): H 8.038 8.038 8.745 -0.707 RESID 652 (G): N 105.785 105.785 107.205 -1.420 RESID 652 (G): C 173.359 173.359 175.402 -2.043 RESID 652 (G): CA 46.988 46.988 47.250 -0.262 RESID 652 (G): H 8.157 8.157 8.013 0.144 RESID 653 (A): N 121.803 121.803 125.008 -3.205 RESID 653 (A): HA 3.927 3.927 4.192 -0.265 RESID 653 (A): C 177.608 177.608 179.604 -1.996 RESID 653 (A): CA 54.647 54.647 54.692 -0.045 RESID 653 (A): CB 17.557 17.557 18.336 -0.779 RESID 653 (A): H 8.050 8.050 7.786 0.264 RESID 654 (L): N 116.652 116.652 119.628 -2.976 RESID 654 (L): HA 3.952 3.952 3.867 0.085 RESID 654 (L): C 177.361 177.361 179.166 -1.805 RESID 654 (L): CA 57.262 57.262 58.150 -0.888 RESID 654 (L): CB 40.903 40.903 41.735 -0.832 RESID 654 (L): H 7.919 7.919 8.339 -0.420 RESID 655 (L): N 117.910 117.910 118.628 -0.718 RESID 655 (L): HA 3.937 3.937 3.932 0.005 RESID 655 (L): C 177.353 177.353 179.178 -1.825 RESID 655 (L): CA 57.515 57.515 57.848 -0.333 RESID 655 (L): CB 40.810 40.810 41.619 -0.809 RESID 655 (L): H 8.189 8.189 7.976 0.213 RESID 656 (L): N 118.140 118.140 119.322 -1.182 RESID 656 (L): HA 3.909 3.909 3.890 0.019 RESID 656 (L): C 177.304 177.304 179.195 -1.891 RESID 656 (L): CA 57.497 57.497 57.900 -0.403 RESID 656 (L): CB 40.761 40.761 41.621 -0.860 RESID 656 (L): H 8.022 8.022 7.732 0.290 RESID 657 (L): N 118.079 118.079 119.694 -1.615 RESID 657 (L): HA 3.838 3.838 3.854 -0.016 RESID 657 (L): C 177.304 177.304 179.045 -1.741 RESID 657 (L): CA 57.576 57.576 58.169 -0.593 RESID 657 (L): CB 40.796 40.796 41.582 -0.786 RESID 657 (L): H 8.073 8.073 8.362 -0.289 RESID 658 (L): N 118.238 118.238 118.881 -0.643 RESID 658 (L): HA 3.923 3.923 3.899 0.024 RESID 658 (L): C 177.353 177.353 179.131 -1.778 RESID 658 (L): CA 57.509 57.509 58.155 -0.646 RESID 658 (L): CB 40.889 40.889 41.759 -0.870 RESID 658 (L): H 8.148 8.148 7.683 0.465 RESID 659 (V): N 117.951 117.951 118.887 -0.936 RESID 659 (V): HA 3.504 3.504 3.602 -0.098 RESID 659 (V): C 176.888 176.888 178.029 -1.141 RESID 659 (V): CA 66.492 66.492 66.747 -0.255 RESID 659 (V): CB 30.372 30.372 31.535 -1.163 RESID 659 (V): H 8.150 8.150 7.710 0.440 RESID 660 (V): N 119.240 119.240 120.546 -1.306 RESID 660 (V): HA 3.489 3.489 3.593 -0.104 RESID 660 (V): C 176.494 176.494 177.557 -1.063 RESID 660 (V): CA 66.350 66.350 66.685 -0.335 RESID 660 (V): CB 30.390 30.390 30.967 -0.577 RESID 660 (V): H 8.220 8.220 8.086 0.134 RESID 661 (A): N 121.414 121.414 122.376 -0.962 RESID 661 (A): HA 3.892 3.892 4.053 -0.161 RESID 661 (A): C 178.419 178.419 179.783 -1.364 RESID 661 (A): CA 55.095 55.095 55.307 -0.212 RESID 661 (A): CB 17.299 17.299 18.203 -0.904 RESID 661 (A): H 8.562 8.562 7.902 0.660 RESID 662 (L): N 117.019 117.019 118.939 -1.920 RESID 662 (L): HA 3.977 3.977 3.892 0.085 RESID 662 (L): C 178.078 178.078 179.197 -1.119 RESID 662 (L): CA 57.316 57.316 57.618 -0.302 RESID 662 (L): CB 41.039 41.039 41.703 -0.663 RESID 662 (L): H 8.460 8.460 7.920 0.540 RESID 663 (G): N 106.924 106.924 107.290 -0.366 RESID 663 (G): C 174.372 174.372 176.150 -1.778 RESID 663 (G): CA 47.099 47.099 47.311 -0.212 RESID 663 (G): H 8.683 8.683 8.159 0.524 RESID 664 (I): N 121.523 121.523 122.562 -1.039 RESID 664 (I): HA 3.699 3.699 3.697 0.002 RESID 664 (I): C 177.614 177.614 178.050 -0.436 RESID 664 (I): CA 65.035 65.035 64.913 0.122 RESID 664 (I): CB 36.832 36.832 37.691 -0.859 RESID 664 (I): H 8.750 8.750 7.888 0.862 RESID 665 (G): N 107.803 107.803 108.698 -0.895 RESID 665 (G): C 174.402 174.402 176.265 -1.863 RESID 665 (G): CA 47.209 47.209 47.362 -0.153 RESID 665 (G): H 8.689 8.689 8.156 0.533 RESID 666 (L): N 121.365 121.365 122.033 -0.668 RESID 666 (L): HA 4.035 4.035 4.025 0.010 RESID 666 (L): C 178.291 178.291 178.939 -0.648 RESID 666 (L): CA 57.331 57.331 57.178 0.153 RESID 666 (L): CB 41.220 41.220 41.769 -0.549 RESID 666 (L): H 8.744 8.744 7.896 0.848 RESID 667 (F): N 119.838 119.838 120.645 -0.807 RESID 667 (F): HA 4.091 4.091 4.128 -0.037 RESID 667 (F): C 176.965 176.965 177.957 -0.992 RESID 667 (F): CA 61.031 61.031 61.496 -0.465 RESID 667 (F): CB 38.761 38.761 39.487 -0.726 RESID 667 (F): H 8.454 8.454 8.063 0.391 RESID 668 (M): N 116.868 116.868 118.167 -1.299 RESID 668 (M): HA 4.035 4.035 3.937 0.098 RESID 668 (M): C 177.678 177.678 177.622 0.056 RESID 668 (M): CA 57.405 57.405 58.905 -1.500 RESID 668 (M): CB 31.739 31.739 32.371 -0.632 RESID 668 (M): H 8.701 8.701 8.724 -0.023 RESID 669 (R): N 118.600 118.600 115.655 2.945 RESID 669 (R): HA 4.135 4.135 4.095 0.040 RESID 669 (R): C 177.120 177.120 176.671 0.449 RESID 669 (R): CA 57.252 57.252 57.135 0.117 RESID 669 (R): CB 29.504 29.504 30.478 -0.974 RESID 669 (R): H 8.044 8.044 7.518 0.526 RESID 670 (R): N 118.124 118.124 116.995 1.129 RESID 670 (R): HA 4.125 4.125 3.866 0.259 RESID 670 (R): C 176.240 176.240 176.036 0.204 RESID 670 (R): CA 56.738 56.738 56.767 -0.029 RESID 670 (R): CB 29.467 29.467 28.000 1.467 RESID 670 (R): H 7.864 7.864 7.639 0.225 RESID 671 (R): N 117.904 117.904 118.883 -0.979 RESID 671 (R): HA 4.086 4.086 4.138 -0.052 RESID 671 (R): C 175.233 175.233 176.065 -0.832 RESID 671 (R): CA 55.731 55.731 58.087 -2.356 RESID 671 (R): CB 29.494 29.494 30.802 -1.308 RESID 671 (R): H 7.677 7.677 8.225 -0.548 RESID 672 (H): N 117.048 117.048 117.980 -0.932 RESID 672 (H): HA 4.603 4.603 4.648 -0.045 RESID 672 (H): C 173.634 173.634 173.883 -0.249 RESID 672 (H): CA 54.841 54.841 54.829 0.012 RESID 672 (H): CB 28.186 28.186 29.895 -1.709 RESID 672 (H): H 7.920 7.920 8.125 -0.205 RESID 673 (I): N 120.795 120.795 127.908 -7.113 RESID 673 (I): HA 4.074 4.074 4.125 -0.051 RESID 673 (I): C 174.922 174.922 175.288 -0.366 RESID 673 (I): CA 60.777 60.777 60.695 0.082 RESID 673 (I): CB 37.836 37.836 38.227 -0.392 RESID 673 (I): H 7.900 7.900 8.474 -0.574 RESID 674 (V): N 122.867 122.867 127.693 -4.826 RESID 674 (V): HA 4.081 4.081 4.089 -0.008 RESID 674 (V): C 174.876 174.876 175.369 -0.493 RESID 674 (V): CA 61.370 61.370 61.592 -0.222 RESID 674 (V): CB 31.994 31.994 32.451 -0.457 RESID 674 (V): H 8.003 8.003 8.253 -0.250 RESID 675 (R): N 124.866 124.866 128.125 -3.259 RESID 675 (R): HA 4.057 4.057 4.382 -0.325 RESID 675 (R): C 174.922 174.922 175.366 -0.444 RESID 675 (R): CA 55.184 55.184 56.191 -1.007 RESID 675 (R): CB 30.316 30.316 30.655 -0.339 RESID 675 (R): H 8.266 8.266 8.501 -0.235 RESID 676 (K): N 123.517 123.517 122.780 0.737 RESID 676 (K): HA 4.265 4.265 4.773 -0.508 RESID 676 (K): C 174.625 174.625 175.230 -0.605 RESID 676 (K): CA 55.753 55.753 55.470 0.283 RESID 676 (K): CB 30.281 30.281 34.408 -4.127 RESID 676 (K): H 8.260 8.260 8.438 -0.178 N HA C CA CB H RESID 636 (C): -2.166 0.496 -0.852 -4.628 10.465 0.129 RESID 637 (P): ----- 0.060 -0.305 -0.657 1.026 ----- RESID 638 (T): 1.633 0.456 0.011 -2.357 1.316 -0.138 RESID 639 (N): 1.596 0.020 -0.359 -0.888 -1.600 0.597 RESID 640 (G): -0.002 ----- -2.270 -0.338 ----- -0.154 RESID 641 (P): ----- -0.112 -0.281 -0.614 -1.128 ----- RESID 642 (K): -0.933 -0.207 -0.101 -0.992 -2.349 0.252 RESID 643 (I): -4.043 -0.141 -1.008 -1.827 -0.130 -0.446 RESID 644 (P): ----- -0.112 -1.897 0.133 -0.900 ----- RESID 645 (S): 1.411 0.135 -1.622 -1.828 0.015 -0.216 RESID 646 (I): -1.680 0.275 -2.210 -1.534 0.523 0.303 RESID 647 (A): 0.005 0.292 -2.555 -1.972 0.198 0.413 RESID 648 (T): -3.143 0.190 -1.939 -3.566 -0.386 0.023 RESID 649 (G): -0.835 ----- -2.486 -0.864 ----- 0.585 RESID 650 (M): -1.922 -0.141 -2.044 0.964 0.544 0.739 RESID 651 (V): -0.984 -0.172 -1.685 0.235 -0.144 -0.707 RESID 652 (G): -1.420 ----- -2.043 -0.262 ----- 0.144 RESID 653 (A): -3.205 -0.265 -1.996 -0.045 -0.779 0.264 RESID 654 (L): -2.976 0.085 -1.805 -0.888 -0.832 -0.420 RESID 655 (L): -0.718 0.005 -1.825 -0.333 -0.809 0.213 RESID 656 (L): -1.182 0.019 -1.891 -0.403 -0.860 0.290 RESID 657 (L): -1.615 -0.016 -1.741 -0.593 -0.786 -0.289 RESID 658 (L): -0.643 0.024 -1.778 -0.646 -0.870 0.465 RESID 659 (V): -0.936 -0.098 -1.141 -0.255 -1.163 0.440 RESID 660 (V): -1.306 -0.104 -1.063 -0.335 -0.577 0.134 RESID 661 (A): -0.962 -0.161 -1.364 -0.212 -0.904 0.660 RESID 662 (L): -1.920 0.085 -1.119 -0.302 -0.663 0.540 RESID 663 (G): -0.366 ----- -1.778 -0.212 ----- 0.524 RESID 664 (I): -1.039 0.002 -0.436 0.122 -0.859 0.862 RESID 665 (G): -0.895 ----- -1.863 -0.153 ----- 0.533 RESID 666 (L): -0.668 0.010 -0.648 0.153 -0.549 0.848 RESID 667 (F): -0.807 -0.037 -0.992 -0.465 -0.726 0.391 RESID 668 (M): -1.299 0.098 0.056 -1.500 -0.632 -0.023 RESID 669 (R): 2.945 0.040 0.449 0.117 -0.974 0.526 RESID 670 (R): 1.129 0.259 0.204 -0.029 1.467 0.225 RESID 671 (R): -0.979 -0.052 -0.832 -2.356 -1.308 -0.548 RESID 672 (H): -0.932 -0.045 -0.249 0.012 -1.709 -0.205 RESID 673 (I): -7.113 -0.051 -0.366 0.082 -0.392 -0.574 RESID 674 (V): -4.826 -0.008 -0.493 -0.222 -0.457 -0.250 RESID 675 (R): -3.259 -0.325 -0.444 -1.007 -0.339 -0.235 RESID 676 (K): 0.737 -0.508 -0.605 0.283 -4.127 -0.178 DATA CS_STAT_INFO N RMS: 2.188 ppm Count: 39 Average Difference: 1.217 +/- 1.842 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 48 Average Difference: -0.027 +/- 0.190 ppm DATA CS_STAT_INFO C RMS: 1.410 ppm Count: 42 Average Difference: 1.157 +/- 0.816 ppm DATA CS_STAT_INFO CA RMS: 1.284 ppm Count: 42 Average Difference: 0.739 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 2.092 ppm Count: 36 Average Difference: 0.317 +/- 2.097 ppm DATA CS_STAT_INFO HN RMS: 0.435 ppm Count: 39 Average Difference: -0.142 +/- 0.416 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 109.041 -0.224 RESID 635 (G): C 172.499 172.499 173.901 -1.402 RESID 635 (G): CA 44.269 44.269 45.241 -0.972 RESID 635 (G): H 8.390 8.390 8.712 -0.322 RESID 636 (C): N 120.634 120.634 120.091 0.543 RESID 636 (C): HA 5.022 5.022 4.868 0.154 RESID 636 (C): C 172.181 172.181 173.289 -1.108 RESID 636 (C): CA 52.594 52.594 56.362 -3.768 RESID 636 (C): CB 39.488 39.488 28.395 11.093 RESID 636 (C): H 8.327 8.327 7.720 0.607 RESID 637 (P): HA 4.500 4.500 4.669 -0.169 RESID 637 (P): C 176.215 176.215 176.348 -0.133 RESID 637 (P): CA 62.678 62.678 63.729 -1.051 RESID 637 (P): CB 31.342 31.342 32.041 -0.699 RESID 638 (T): N 113.690 113.690 106.303 7.387 RESID 638 (T): HA 4.305 4.305 3.926 0.379 RESID 638 (T): C 173.495 173.495 172.933 0.562 RESID 638 (T): CA 60.998 60.998 62.897 -1.899 RESID 638 (T): CB 68.954 68.954 67.732 1.222 RESID 638 (T): H 8.114 8.114 7.739 0.375 RESID 639 (N): N 120.695 120.695 118.813 1.882 RESID 639 (N): HA 4.773 4.773 4.834 -0.061 RESID 639 (N): C 174.216 174.216 175.178 -0.962 RESID 639 (N): CA 52.357 52.357 53.500 -1.143 RESID 639 (N): CB 38.581 38.581 39.188 -0.607 RESID 639 (N): H 8.301 8.301 7.942 0.359 RESID 640 (G): N 108.827 108.827 109.376 -0.549 RESID 640 (G): C 170.506 170.506 172.016 -1.510 RESID 640 (G): CA 43.855 43.855 44.011 -0.156 RESID 640 (G): H 8.111 8.111 8.160 -0.049 RESID 641 (P): HA 4.452 4.452 4.676 -0.224 RESID 641 (P): C 175.669 175.669 175.668 0.001 RESID 641 (P): CA 62.075 62.075 62.549 -0.474 RESID 641 (P): CB 31.488 31.488 32.756 -1.268 RESID 642 (K): N 121.521 121.521 120.516 1.005 RESID 642 (K): HA 4.326 4.326 4.720 -0.394 RESID 642 (K): C 175.106 175.106 174.894 0.212 RESID 642 (K): CA 55.103 55.103 55.956 -0.853 RESID 642 (K): CB 32.370 32.370 34.525 -2.155 RESID 642 (K): H 8.417 8.417 8.498 -0.081 RESID 643 (I): N 121.410 121.410 124.661 -3.251 RESID 643 (I): HA 4.335 4.335 4.366 -0.031 RESID 643 (I): C 173.587 173.587 174.298 -0.711 RESID 643 (I): CA 57.874 57.874 59.670 -1.796 RESID 643 (I): CB 37.618 37.618 37.908 -0.290 RESID 643 (I): H 8.069 8.069 8.453 -0.384 RESID 644 (P): HA 4.453 4.453 4.581 -0.128 RESID 644 (P): C 175.623 175.623 177.468 -1.845 RESID 644 (P): CA 62.459 62.459 62.302 0.157 RESID 644 (P): CB 31.508 31.508 32.443 -0.935 RESID 645 (S): N 115.445 115.445 113.940 1.505 RESID 645 (S): HA 4.374 4.374 4.224 0.150 RESID 645 (S): C 174.611 174.611 175.917 -1.306 RESID 645 (S): CA 58.566 58.566 59.835 -1.269 RESID 645 (S): CB 62.842 62.842 63.011 -0.169 RESID 645 (S): H 8.267 8.267 8.402 -0.135 RESID 646 (I): N 120.612 120.612 121.882 -1.270 RESID 646 (I): HA 4.109 4.109 3.816 0.293 RESID 646 (I): C 174.703 174.703 176.433 -1.730 RESID 646 (I): CA 61.222 61.222 61.904 -0.682 RESID 646 (I): CB 37.660 37.660 37.589 0.071 RESID 646 (I): H 8.252 8.252 7.902 0.350 RESID 647 (A): N 123.224 123.224 122.443 0.781 RESID 647 (A): HA 4.163 4.163 3.896 0.267 RESID 647 (A): C 176.526 176.526 178.989 -2.463 RESID 647 (A): CA 53.184 53.184 55.307 -2.123 RESID 647 (A): CB 18.249 18.249 17.959 0.290 RESID 647 (A): H 8.084 8.084 7.673 0.411 RESID 648 (T): N 111.699 111.699 114.178 -2.479 RESID 648 (T): HA 4.021 4.021 3.845 0.176 RESID 648 (T): C 175.018 175.018 176.947 -1.929 RESID 648 (T): CA 63.554 63.554 67.285 -3.731 RESID 648 (T): CB 68.098 68.098 68.378 -0.280 RESID 648 (T): H 7.757 7.757 7.758 -0.001 RESID 649 (G): N 108.587 108.587 109.604 -1.017 RESID 649 (G): C 173.686 173.686 176.289 -2.603 RESID 649 (G): CA 45.944 45.944 46.720 -0.776 RESID 649 (G): H 8.423 8.423 7.880 0.543 RESID 650 (M): N 119.486 119.486 121.887 -2.401 RESID 650 (M): HA 4.135 4.135 4.117 0.018 RESID 650 (M): C 176.632 176.632 178.531 -1.899 RESID 650 (M): CA 57.749 57.749 58.752 -1.003 RESID 650 (M): CB 32.067 32.067 32.135 -0.067 RESID 650 (M): H 8.332 8.332 7.564 0.768 RESID 651 (V): N 118.009 118.009 118.853 -0.844 RESID 651 (V): HA 3.540 3.540 3.598 -0.058 RESID 651 (V): C 176.672 176.672 178.158 -1.486 RESID 651 (V): CA 66.279 66.279 67.189 -0.910 RESID 651 (V): CB 30.298 30.298 31.235 -0.937 RESID 651 (V): H 8.038 8.038 8.839 -0.801 RESID 652 (G): N 105.785 105.785 106.271 -0.486 RESID 652 (G): C 173.359 173.359 175.308 -1.949 RESID 652 (G): CA 46.988 46.988 46.980 0.008 RESID 652 (G): H 8.157 8.157 7.988 0.169 RESID 653 (A): N 121.803 121.803 125.188 -3.385 RESID 653 (A): HA 3.927 3.927 4.208 -0.281 RESID 653 (A): C 177.608 177.608 179.694 -2.086 RESID 653 (A): CA 54.647 54.647 54.660 -0.013 RESID 653 (A): CB 17.557 17.557 18.337 -0.780 RESID 653 (A): H 8.050 8.050 7.916 0.134 RESID 654 (L): N 116.652 116.652 119.480 -2.828 RESID 654 (L): HA 3.952 3.952 3.889 0.063 RESID 654 (L): C 177.361 177.361 179.122 -1.761 RESID 654 (L): CA 57.262 57.262 58.149 -0.887 RESID 654 (L): CB 40.903 40.903 41.779 -0.876 RESID 654 (L): H 7.919 7.919 8.427 -0.508 RESID 655 (L): N 117.910 117.910 118.733 -0.823 RESID 655 (L): HA 3.937 3.937 3.947 -0.010 RESID 655 (L): C 177.353 177.353 179.125 -1.772 RESID 655 (L): CA 57.515 57.515 57.913 -0.398 RESID 655 (L): CB 40.810 40.810 41.581 -0.771 RESID 655 (L): H 8.189 8.189 7.673 0.516 RESID 656 (L): N 118.140 118.140 119.141 -1.001 RESID 656 (L): HA 3.909 3.909 3.900 0.009 RESID 656 (L): C 177.304 177.304 179.227 -1.923 RESID 656 (L): CA 57.497 57.497 57.825 -0.328 RESID 656 (L): CB 40.761 40.761 41.577 -0.816 RESID 656 (L): H 8.022 8.022 7.810 0.212 RESID 657 (L): N 118.079 118.079 119.655 -1.576 RESID 657 (L): HA 3.838 3.838 3.862 -0.024 RESID 657 (L): C 177.304 177.304 178.952 -1.648 RESID 657 (L): CA 57.576 57.576 58.184 -0.608 RESID 657 (L): CB 40.796 40.796 41.615 -0.819 RESID 657 (L): H 8.073 8.073 8.218 -0.145 RESID 658 (L): N 118.238 118.238 119.022 -0.784 RESID 658 (L): HA 3.923 3.923 3.879 0.044 RESID 658 (L): C 177.353 177.353 179.082 -1.729 RESID 658 (L): CA 57.509 57.509 58.188 -0.679 RESID 658 (L): CB 40.889 40.889 41.727 -0.838 RESID 658 (L): H 8.148 8.148 7.669 0.479 RESID 659 (V): N 117.951 117.951 118.524 -0.573 RESID 659 (V): HA 3.504 3.504 3.573 -0.069 RESID 659 (V): C 176.888 176.888 177.954 -1.066 RESID 659 (V): CA 66.492 66.492 66.933 -0.441 RESID 659 (V): CB 30.372 30.372 31.532 -1.160 RESID 659 (V): H 8.150 8.150 7.713 0.437 RESID 660 (V): N 119.240 119.240 120.139 -0.899 RESID 660 (V): HA 3.489 3.489 3.514 -0.025 RESID 660 (V): C 176.494 176.494 177.498 -1.004 RESID 660 (V): CA 66.350 66.350 66.847 -0.497 RESID 660 (V): CB 30.390 30.390 31.347 -0.957 RESID 660 (V): H 8.220 8.220 7.878 0.342 RESID 661 (A): N 121.414 121.414 122.650 -1.236 RESID 661 (A): HA 3.892 3.892 3.971 -0.080 RESID 661 (A): C 178.419 178.419 179.574 -1.155 RESID 661 (A): CA 55.095 55.095 55.412 -0.317 RESID 661 (A): CB 17.299 17.299 18.135 -0.836 RESID 661 (A): H 8.562 8.562 7.960 0.602 RESID 662 (L): N 117.019 117.019 118.847 -1.828 RESID 662 (L): HA 3.977 3.977 3.841 0.136 RESID 662 (L): C 178.078 178.078 179.253 -1.175 RESID 662 (L): CA 57.316 57.316 57.764 -0.448 RESID 662 (L): CB 41.039 41.039 41.629 -0.590 RESID 662 (L): H 8.460 8.460 7.976 0.484 RESID 663 (G): N 106.924 106.924 107.118 -0.194 RESID 663 (G): C 174.372 174.372 176.165 -1.793 RESID 663 (G): CA 47.099 47.099 47.215 -0.117 RESID 663 (G): H 8.683 8.683 7.850 0.833 RESID 664 (I): N 121.523 121.523 122.732 -1.209 RESID 664 (I): HA 3.699 3.699 3.660 0.039 RESID 664 (I): C 177.614 177.614 178.101 -0.487 RESID 664 (I): CA 65.035 65.035 64.941 0.095 RESID 664 (I): CB 36.832 36.832 37.645 -0.813 RESID 664 (I): H 8.750 8.750 8.213 0.537 RESID 665 (G): N 107.803 107.803 108.550 -0.747 RESID 665 (G): C 174.402 174.402 176.204 -1.802 RESID 665 (G): CA 47.209 47.209 47.362 -0.153 RESID 665 (G): H 8.689 8.689 8.521 0.168 RESID 666 (L): N 121.365 121.365 122.034 -0.669 RESID 666 (L): HA 4.035 4.035 4.053 -0.018 RESID 666 (L): C 178.291 178.291 178.862 -0.571 RESID 666 (L): CA 57.331 57.331 57.085 0.246 RESID 666 (L): CB 41.220 41.220 41.807 -0.587 RESID 666 (L): H 8.744 8.744 7.890 0.854 RESID 667 (F): N 119.838 119.838 121.258 -1.420 RESID 667 (F): HA 4.091 4.091 4.028 0.063 RESID 667 (F): C 176.965 176.965 177.287 -0.322 RESID 667 (F): CA 61.031 61.031 61.918 -0.887 RESID 667 (F): CB 38.761 38.761 39.390 -0.629 RESID 667 (F): H 8.454 8.454 8.306 0.148 RESID 668 (M): N 116.868 116.868 117.306 -0.438 RESID 668 (M): HA 4.035 4.035 3.883 0.152 RESID 668 (M): C 177.678 177.678 178.370 -0.692 RESID 668 (M): CA 57.405 57.405 59.264 -1.859 RESID 668 (M): CB 31.739 31.739 32.450 -0.711 RESID 668 (M): H 8.701 8.701 8.598 0.103 RESID 669 (R): N 118.600 118.600 116.315 2.285 RESID 669 (R): HA 4.135 4.135 3.865 0.270 RESID 669 (R): C 177.120 177.120 178.962 -1.842 RESID 669 (R): CA 57.252 57.252 58.378 -1.126 RESID 669 (R): CB 29.504 29.504 30.040 -0.536 RESID 669 (R): H 8.044 8.044 7.664 0.380 RESID 670 (R): N 118.124 118.124 118.744 -0.620 RESID 670 (R): HA 4.125 4.125 4.103 0.022 RESID 670 (R): C 176.240 176.240 177.361 -1.121 RESID 670 (R): CA 56.738 56.738 58.085 -1.347 RESID 670 (R): CB 29.467 29.467 30.016 -0.549 RESID 670 (R): H 7.864 7.864 7.767 0.097 RESID 671 (R): N 117.904 117.904 117.939 -0.035 RESID 671 (R): HA 4.086 4.086 3.829 0.257 RESID 671 (R): C 175.233 175.233 176.533 -1.300 RESID 671 (R): CA 55.731 55.731 57.730 -1.999 RESID 671 (R): CB 29.494 29.494 30.191 -0.697 RESID 671 (R): H 7.677 7.677 7.195 0.482 RESID 672 (H): N 117.048 117.048 118.997 -1.949 RESID 672 (H): HA 4.603 4.603 4.333 0.270 RESID 672 (H): C 173.634 173.634 175.949 -2.315 RESID 672 (H): CA 54.841 54.841 56.036 -1.195 RESID 672 (H): CB 28.186 28.186 28.809 -0.623 RESID 672 (H): H 7.920 7.920 7.424 0.496 RESID 673 (I): N 120.795 120.795 121.015 -0.220 RESID 673 (I): HA 4.074 4.074 4.098 -0.024 RESID 673 (I): C 174.922 174.922 176.107 -1.185 RESID 673 (I): CA 60.777 60.777 61.630 -0.854 RESID 673 (I): CB 37.836 37.836 38.526 -0.691 RESID 673 (I): H 7.900 7.900 7.627 0.273 RESID 674 (V): N 122.867 122.867 120.524 2.343 RESID 674 (V): HA 4.081 4.081 3.962 0.119 RESID 674 (V): C 174.876 174.876 176.611 -1.735 RESID 674 (V): CA 61.370 61.370 63.861 -2.491 RESID 674 (V): CB 31.994 31.994 32.439 -0.445 RESID 674 (V): H 8.003 8.003 7.594 0.409 RESID 675 (R): N 124.866 124.866 124.703 0.163 RESID 675 (R): HA 4.057 4.057 4.413 -0.356 RESID 675 (R): C 174.922 174.922 177.427 -2.505 RESID 675 (R): CA 55.184 55.184 56.558 -1.374 RESID 675 (R): CB 30.316 30.316 30.525 -0.209 RESID 675 (R): H 8.266 8.266 8.539 -0.273 RESID 676 (K): N 123.517 123.517 120.627 2.890 RESID 676 (K): HA 4.265 4.265 4.088 0.177 RESID 676 (K): C 174.625 174.625 177.077 -2.452 RESID 676 (K): CA 55.753 55.753 58.246 -2.493 RESID 676 (K): CB 30.281 30.281 32.320 -2.039 RESID 676 (K): H 8.260 8.260 8.068 0.192 N HA C CA CB H RESID 636 (C): 0.543 0.154 -1.108 -3.768 11.093 0.607 RESID 637 (P): ----- -0.169 -0.133 -1.051 -0.699 ----- RESID 638 (T): 7.387 0.379 0.562 -1.899 1.222 0.375 RESID 639 (N): 1.882 -0.061 -0.962 -1.143 -0.607 0.359 RESID 640 (G): -0.549 ----- -1.510 -0.156 ----- -0.049 RESID 641 (P): ----- -0.224 0.001 -0.474 -1.268 ----- RESID 642 (K): 1.005 -0.394 0.212 -0.853 -2.155 -0.081 RESID 643 (I): -3.251 -0.031 -0.711 -1.796 -0.290 -0.384 RESID 644 (P): ----- -0.128 -1.845 0.157 -0.935 ----- RESID 645 (S): 1.505 0.150 -1.306 -1.269 -0.169 -0.135 RESID 646 (I): -1.270 0.293 -1.730 -0.682 0.071 0.350 RESID 647 (A): 0.781 0.267 -2.463 -2.123 0.290 0.411 RESID 648 (T): -2.479 0.176 -1.929 -3.731 -0.280 -0.001 RESID 649 (G): -1.017 ----- -2.603 -0.776 ----- 0.543 RESID 650 (M): -2.401 0.018 -1.899 -1.003 -0.067 0.768 RESID 651 (V): -0.844 -0.058 -1.486 -0.910 -0.937 -0.801 RESID 652 (G): -0.486 ----- -1.949 0.008 ----- 0.169 RESID 653 (A): -3.385 -0.281 -2.086 -0.013 -0.780 0.134 RESID 654 (L): -2.828 0.063 -1.761 -0.887 -0.876 -0.508 RESID 655 (L): -0.823 -0.010 -1.772 -0.398 -0.771 0.516 RESID 656 (L): -1.001 0.009 -1.923 -0.328 -0.816 0.212 RESID 657 (L): -1.576 -0.024 -1.648 -0.608 -0.819 -0.145 RESID 658 (L): -0.784 0.044 -1.729 -0.679 -0.838 0.479 RESID 659 (V): -0.573 -0.069 -1.066 -0.441 -1.160 0.437 RESID 660 (V): -0.899 -0.025 -1.004 -0.497 -0.957 0.342 RESID 661 (A): -1.236 -0.080 -1.155 -0.317 -0.836 0.602 RESID 662 (L): -1.828 0.136 -1.175 -0.448 -0.590 0.484 RESID 663 (G): -0.194 ----- -1.793 -0.117 ----- 0.833 RESID 664 (I): -1.209 0.039 -0.487 0.095 -0.813 0.537 RESID 665 (G): -0.747 ----- -1.802 -0.153 ----- 0.168 RESID 666 (L): -0.669 -0.018 -0.571 0.246 -0.587 0.854 RESID 667 (F): -1.420 0.063 -0.322 -0.887 -0.629 0.148 RESID 668 (M): -0.438 0.152 -0.692 -1.859 -0.711 0.103 RESID 669 (R): 2.285 0.270 -1.842 -1.126 -0.536 0.380 RESID 670 (R): -0.620 0.022 -1.121 -1.347 -0.549 0.097 RESID 671 (R): -0.035 0.257 -1.300 -1.999 -0.697 0.482 RESID 672 (H): -1.949 0.270 -2.315 -1.195 -0.623 0.496 RESID 673 (I): -0.220 -0.024 -1.185 -0.854 -0.691 0.273 RESID 674 (V): 2.343 0.119 -1.735 -2.491 -0.445 0.409 RESID 675 (R): 0.163 -0.356 -2.505 -1.374 -0.209 -0.273 RESID 676 (K): 2.890 0.177 -2.452 -2.493 -2.039 0.192 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 39 Average Difference: 0.363 +/- 1.932 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 48 Average Difference: -0.044 +/- 0.165 ppm DATA CS_STAT_INFO C RMS: 1.562 ppm Count: 42 Average Difference: 1.374 +/- 0.751 ppm DATA CS_STAT_INFO CA RMS: 1.370 ppm Count: 42 Average Difference: 1.015 +/- 0.932 ppm DATA CS_STAT_INFO CB RMS: 2.036 ppm Count: 36 Average Difference: 0.325 +/- 2.039 ppm DATA CS_STAT_INFO HN RMS: 0.432 ppm Count: 39 Average Difference: -0.232 +/- 0.368 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.669 -1.852 RESID 635 (G): C 172.499 172.499 173.611 -1.112 RESID 635 (G): CA 44.269 44.269 44.470 -0.201 RESID 635 (G): H 8.390 8.390 8.075 0.315 RESID 636 (C): N 120.634 120.634 122.166 -1.532 RESID 636 (C): HA 5.022 5.022 4.804 0.218 RESID 636 (C): C 172.181 172.181 173.752 -1.571 RESID 636 (C): CA 52.594 52.594 56.725 -4.131 RESID 636 (C): CB 39.488 39.488 28.520 10.968 RESID 636 (C): H 8.327 8.327 8.322 0.005 RESID 637 (P): HA 4.500 4.500 4.425 0.075 RESID 637 (P): C 176.215 176.215 176.462 -0.247 RESID 637 (P): CA 62.678 62.678 63.781 -1.103 RESID 637 (P): CB 31.342 31.342 31.672 -0.330 RESID 638 (T): N 113.690 113.690 108.768 4.922 RESID 638 (T): HA 4.305 4.305 4.006 0.298 RESID 638 (T): C 173.495 173.495 173.979 -0.484 RESID 638 (T): CA 60.998 60.998 62.723 -1.725 RESID 638 (T): CB 68.954 68.954 67.634 1.320 RESID 638 (T): H 8.114 8.114 7.947 0.167 RESID 639 (N): N 120.695 120.695 118.785 1.910 RESID 639 (N): HA 4.773 4.773 4.669 0.104 RESID 639 (N): C 174.216 174.216 176.164 -1.948 RESID 639 (N): CA 52.357 52.357 53.918 -1.561 RESID 639 (N): CB 38.581 38.581 39.049 -0.468 RESID 639 (N): H 8.301 8.301 7.984 0.317 RESID 640 (G): N 108.827 108.827 107.699 1.128 RESID 640 (G): C 170.506 170.506 172.970 -2.464 RESID 640 (G): CA 43.855 43.855 44.303 -0.449 RESID 640 (G): H 8.111 8.111 8.255 -0.144 RESID 641 (P): HA 4.452 4.452 4.915 -0.463 RESID 641 (P): C 175.669 175.669 175.795 -0.126 RESID 641 (P): CA 62.075 62.075 63.345 -1.270 RESID 641 (P): CB 31.488 31.488 32.622 -1.134 RESID 642 (K): N 121.521 121.521 119.075 2.446 RESID 642 (K): HA 4.326 4.326 4.355 -0.029 RESID 642 (K): C 175.106 175.106 175.267 -0.161 RESID 642 (K): CA 55.103 55.103 55.806 -0.703 RESID 642 (K): CB 32.370 32.370 33.702 -1.332 RESID 642 (K): H 8.417 8.417 8.324 0.093 RESID 643 (I): N 121.410 121.410 120.576 0.834 RESID 643 (I): HA 4.335 4.335 3.889 0.446 RESID 643 (I): C 173.587 173.587 174.562 -0.975 RESID 643 (I): CA 57.874 57.874 61.099 -3.225 RESID 643 (I): CB 37.618 37.618 37.005 0.613 RESID 643 (I): H 8.069 8.069 8.547 -0.478 RESID 644 (P): HA 4.453 4.453 4.618 -0.165 RESID 644 (P): C 175.623 175.623 177.765 -2.142 RESID 644 (P): CA 62.459 62.459 62.442 0.017 RESID 644 (P): CB 31.508 31.508 32.410 -0.902 RESID 645 (S): N 115.445 115.445 114.107 1.338 RESID 645 (S): HA 4.374 4.374 4.305 0.069 RESID 645 (S): C 174.611 174.611 176.542 -1.931 RESID 645 (S): CA 58.566 58.566 60.490 -1.924 RESID 645 (S): CB 62.842 62.842 62.442 0.400 RESID 645 (S): H 8.267 8.267 8.561 -0.294 RESID 646 (I): N 120.612 120.612 122.828 -2.216 RESID 646 (I): HA 4.109 4.109 3.821 0.288 RESID 646 (I): C 174.703 174.703 176.694 -1.991 RESID 646 (I): CA 61.222 61.222 62.575 -1.353 RESID 646 (I): CB 37.660 37.660 37.195 0.465 RESID 646 (I): H 8.252 8.252 7.899 0.353 RESID 647 (A): N 123.224 123.224 122.502 0.722 RESID 647 (A): HA 4.163 4.163 3.896 0.267 RESID 647 (A): C 176.526 176.526 178.974 -2.448 RESID 647 (A): CA 53.184 53.184 55.355 -2.171 RESID 647 (A): CB 18.249 18.249 17.901 0.348 RESID 647 (A): H 8.084 8.084 7.608 0.476 RESID 648 (T): N 111.699 111.699 114.671 -2.972 RESID 648 (T): HA 4.021 4.021 3.831 0.190 RESID 648 (T): C 175.018 175.018 177.000 -1.982 RESID 648 (T): CA 63.554 63.554 67.581 -4.027 RESID 648 (T): CB 68.098 68.098 68.469 -0.370 RESID 648 (T): H 7.757 7.757 7.728 0.029 RESID 649 (G): N 108.587 108.587 109.152 -0.565 RESID 649 (G): C 173.686 173.686 176.077 -2.391 RESID 649 (G): CA 45.944 45.944 46.768 -0.824 RESID 649 (G): H 8.423 8.423 7.971 0.452 RESID 650 (M): N 119.486 119.486 121.825 -2.339 RESID 650 (M): HA 4.135 4.135 4.232 -0.097 RESID 650 (M): C 176.632 176.632 178.664 -2.032 RESID 650 (M): CA 57.749 57.749 56.956 0.793 RESID 650 (M): CB 32.067 32.067 31.329 0.738 RESID 650 (M): H 8.332 8.332 7.535 0.797 RESID 651 (V): N 118.009 118.009 118.657 -0.648 RESID 651 (V): HA 3.540 3.540 3.661 -0.121 RESID 651 (V): C 176.672 176.672 178.372 -1.700 RESID 651 (V): CA 66.279 66.279 67.421 -1.142 RESID 651 (V): CB 30.298 30.298 30.785 -0.487 RESID 651 (V): H 8.038 8.038 8.612 -0.574 RESID 652 (G): N 105.785 105.785 106.862 -1.077 RESID 652 (G): C 173.359 173.359 175.440 -2.081 RESID 652 (G): CA 46.988 46.988 47.094 -0.107 RESID 652 (G): H 8.157 8.157 8.039 0.118 RESID 653 (A): N 121.803 121.803 125.112 -3.309 RESID 653 (A): HA 3.927 3.927 4.212 -0.285 RESID 653 (A): C 177.608 177.608 179.691 -2.083 RESID 653 (A): CA 54.647 54.647 54.648 -0.001 RESID 653 (A): CB 17.557 17.557 18.341 -0.784 RESID 653 (A): H 8.050 8.050 8.105 -0.055 RESID 654 (L): N 116.652 116.652 119.614 -2.962 RESID 654 (L): HA 3.952 3.952 3.900 0.052 RESID 654 (L): C 177.361 177.361 179.113 -1.752 RESID 654 (L): CA 57.262 57.262 58.130 -0.868 RESID 654 (L): CB 40.903 40.903 41.822 -0.919 RESID 654 (L): H 7.919 7.919 8.393 -0.474 RESID 655 (L): N 117.910 117.910 118.748 -0.838 RESID 655 (L): HA 3.937 3.937 3.953 -0.016 RESID 655 (L): C 177.353 177.353 179.167 -1.814 RESID 655 (L): CA 57.515 57.515 57.907 -0.392 RESID 655 (L): CB 40.810 40.810 41.557 -0.747 RESID 655 (L): H 8.189 8.189 7.804 0.385 RESID 656 (L): N 118.140 118.140 119.184 -1.044 RESID 656 (L): HA 3.909 3.909 3.912 -0.003 RESID 656 (L): C 177.304 177.304 179.223 -1.919 RESID 656 (L): CA 57.497 57.497 57.782 -0.285 RESID 656 (L): CB 40.761 40.761 41.607 -0.846 RESID 656 (L): H 8.022 8.022 7.812 0.210 RESID 657 (L): N 118.079 118.079 119.729 -1.650 RESID 657 (L): HA 3.838 3.838 3.864 -0.026 RESID 657 (L): C 177.304 177.304 178.967 -1.663 RESID 657 (L): CA 57.576 57.576 58.198 -0.622 RESID 657 (L): CB 40.796 40.796 41.638 -0.842 RESID 657 (L): H 8.073 8.073 8.190 -0.117 RESID 658 (L): N 118.238 118.238 118.960 -0.722 RESID 658 (L): HA 3.923 3.923 3.887 0.036 RESID 658 (L): C 177.353 177.353 179.088 -1.735 RESID 658 (L): CA 57.509 57.509 58.171 -0.662 RESID 658 (L): CB 40.889 40.889 41.734 -0.845 RESID 658 (L): H 8.148 8.148 7.675 0.473 RESID 659 (V): N 117.951 117.951 118.610 -0.659 RESID 659 (V): HA 3.504 3.504 3.572 -0.068 RESID 659 (V): C 176.888 176.888 177.957 -1.069 RESID 659 (V): CA 66.492 66.492 66.886 -0.394 RESID 659 (V): CB 30.372 30.372 31.547 -1.175 RESID 659 (V): H 8.150 8.150 7.701 0.449 RESID 660 (V): N 119.240 119.240 120.258 -1.018 RESID 660 (V): HA 3.489 3.489 3.514 -0.025 RESID 660 (V): C 176.494 176.494 177.502 -1.008 RESID 660 (V): CA 66.350 66.350 66.941 -0.591 RESID 660 (V): CB 30.390 30.390 31.360 -0.970 RESID 660 (V): H 8.220 8.220 7.879 0.341 RESID 661 (A): N 121.414 121.414 122.587 -1.173 RESID 661 (A): HA 3.892 3.892 3.989 -0.097 RESID 661 (A): C 178.419 178.419 179.611 -1.192 RESID 661 (A): CA 55.095 55.095 55.398 -0.303 RESID 661 (A): CB 17.299 17.299 18.147 -0.848 RESID 661 (A): H 8.562 8.562 7.865 0.697 RESID 662 (L): N 117.019 117.019 118.728 -1.709 RESID 662 (L): HA 3.977 3.977 3.874 0.103 RESID 662 (L): C 178.078 178.078 179.272 -1.194 RESID 662 (L): CA 57.316 57.316 57.584 -0.268 RESID 662 (L): CB 41.039 41.039 41.654 -0.615 RESID 662 (L): H 8.460 8.460 7.986 0.474 RESID 663 (G): N 106.924 106.924 107.258 -0.334 RESID 663 (G): C 174.372 174.372 176.153 -1.781 RESID 663 (G): CA 47.099 47.099 47.279 -0.180 RESID 663 (G): H 8.683 8.683 8.054 0.629 RESID 664 (I): N 121.523 121.523 122.747 -1.224 RESID 664 (I): HA 3.699 3.699 3.673 0.026 RESID 664 (I): C 177.614 177.614 178.083 -0.469 RESID 664 (I): CA 65.035 65.035 65.172 -0.137 RESID 664 (I): CB 36.832 36.832 37.684 -0.851 RESID 664 (I): H 8.750 8.750 8.205 0.545 RESID 665 (G): N 107.803 107.803 108.306 -0.503 RESID 665 (G): C 174.402 174.402 176.223 -1.821 RESID 665 (G): CA 47.209 47.209 47.378 -0.169 RESID 665 (G): H 8.689 8.689 8.210 0.479 RESID 666 (L): N 121.365 121.365 121.895 -0.530 RESID 666 (L): HA 4.035 4.035 4.146 -0.111 RESID 666 (L): C 178.291 178.291 178.986 -0.695 RESID 666 (L): CA 57.331 57.331 57.019 0.312 RESID 666 (L): CB 41.220 41.220 41.844 -0.624 RESID 666 (L): H 8.744 8.744 7.953 0.791 RESID 667 (F): N 119.838 119.838 121.241 -1.403 RESID 667 (F): HA 4.091 4.091 4.394 -0.303 RESID 667 (F): C 176.965 176.965 176.646 0.319 RESID 667 (F): CA 61.031 61.031 60.793 0.238 RESID 667 (F): CB 38.761 38.761 39.706 -0.945 RESID 667 (F): H 8.454 8.454 8.279 0.175 RESID 668 (M): N 116.868 116.868 117.115 -0.247 RESID 668 (M): HA 4.035 4.035 4.060 -0.025 RESID 668 (M): C 177.678 177.678 178.090 -0.412 RESID 668 (M): CA 57.405 57.405 58.487 -1.082 RESID 668 (M): CB 31.739 31.739 32.762 -1.023 RESID 668 (M): H 8.701 8.701 8.454 0.247 RESID 669 (R): N 118.600 118.600 116.079 2.521 RESID 669 (R): HA 4.135 4.135 4.121 0.014 RESID 669 (R): C 177.120 177.120 177.608 -0.488 RESID 669 (R): CA 57.252 57.252 57.935 -0.683 RESID 669 (R): CB 29.504 29.504 30.750 -1.246 RESID 669 (R): H 8.044 8.044 7.579 0.465 RESID 670 (R): N 118.124 118.124 120.606 -2.482 RESID 670 (R): HA 4.125 4.125 4.417 -0.292 RESID 670 (R): C 176.240 176.240 174.054 2.186 RESID 670 (R): CA 56.738 56.738 54.869 1.869 RESID 670 (R): CB 29.467 29.467 30.773 -1.306 RESID 670 (R): H 7.864 7.864 7.846 0.018 RESID 671 (R): N 117.904 117.904 124.584 -6.680 RESID 671 (R): HA 4.086 4.086 4.301 -0.215 RESID 671 (R): C 175.233 175.233 175.666 -0.433 RESID 671 (R): CA 55.731 55.731 54.769 0.962 RESID 671 (R): CB 29.494 29.494 30.636 -1.142 RESID 671 (R): H 7.677 7.677 8.231 -0.554 RESID 672 (H): N 117.048 117.048 124.897 -7.849 RESID 672 (H): HA 4.603 4.603 4.476 0.127 RESID 672 (H): C 173.634 173.634 175.594 -1.960 RESID 672 (H): CA 54.841 54.841 56.926 -2.085 RESID 672 (H): CB 28.186 28.186 30.544 -2.358 RESID 672 (H): H 7.920 7.920 8.583 -0.663 RESID 673 (I): N 120.795 120.795 120.783 0.012 RESID 673 (I): HA 4.074 4.074 3.965 0.109 RESID 673 (I): C 174.922 174.922 175.221 -0.299 RESID 673 (I): CA 60.777 60.777 62.209 -1.432 RESID 673 (I): CB 37.836 37.836 38.316 -0.480 RESID 673 (I): H 7.900 7.900 7.786 0.114 RESID 674 (V): N 122.867 122.867 115.883 6.984 RESID 674 (V): HA 4.081 4.081 4.479 -0.398 RESID 674 (V): C 174.876 174.876 174.790 0.086 RESID 674 (V): CA 61.370 61.370 60.942 0.428 RESID 674 (V): CB 31.994 31.994 35.412 -3.418 RESID 674 (V): H 8.003 8.003 7.043 0.960 RESID 675 (R): N 124.866 124.866 120.870 3.996 RESID 675 (R): HA 4.057 4.057 4.468 -0.411 RESID 675 (R): C 174.922 174.922 176.518 -1.596 RESID 675 (R): CA 55.184 55.184 56.062 -0.878 RESID 675 (R): CB 30.316 30.316 30.645 -0.329 RESID 675 (R): H 8.266 8.266 8.447 -0.181 RESID 676 (K): N 123.517 123.517 122.731 0.786 RESID 676 (K): HA 4.265 4.265 4.305 -0.040 RESID 676 (K): C 174.625 174.625 177.061 -2.436 RESID 676 (K): CA 55.753 55.753 56.063 -0.310 RESID 676 (K): CB 30.281 30.281 33.039 -2.758 RESID 676 (K): H 8.260 8.260 7.961 0.299 N HA C CA CB H RESID 636 (C): -1.532 0.218 -1.571 -4.131 10.968 0.005 RESID 637 (P): ----- 0.075 -0.247 -1.103 -0.330 ----- RESID 638 (T): 4.922 0.298 -0.484 -1.725 1.320 0.167 RESID 639 (N): 1.910 0.104 -1.948 -1.561 -0.468 0.317 RESID 640 (G): 1.128 ----- -2.464 -0.449 ----- -0.144 RESID 641 (P): ----- -0.463 -0.126 -1.270 -1.134 ----- RESID 642 (K): 2.446 -0.029 -0.161 -0.703 -1.332 0.093 RESID 643 (I): 0.834 0.446 -0.975 -3.225 0.613 -0.478 RESID 644 (P): ----- -0.165 -2.142 0.017 -0.902 ----- RESID 645 (S): 1.338 0.069 -1.931 -1.924 0.400 -0.294 RESID 646 (I): -2.216 0.288 -1.991 -1.353 0.465 0.353 RESID 647 (A): 0.722 0.267 -2.448 -2.171 0.348 0.476 RESID 648 (T): -2.972 0.190 -1.982 -4.027 -0.370 0.029 RESID 649 (G): -0.565 ----- -2.391 -0.824 ----- 0.452 RESID 650 (M): -2.339 -0.097 -2.032 0.793 0.738 0.797 RESID 651 (V): -0.648 -0.121 -1.700 -1.142 -0.487 -0.574 RESID 652 (G): -1.077 ----- -2.081 -0.107 ----- 0.118 RESID 653 (A): -3.309 -0.285 -2.083 -0.001 -0.784 -0.055 RESID 654 (L): -2.962 0.052 -1.752 -0.868 -0.919 -0.474 RESID 655 (L): -0.838 -0.016 -1.814 -0.392 -0.747 0.385 RESID 656 (L): -1.044 -0.003 -1.919 -0.285 -0.846 0.210 RESID 657 (L): -1.650 -0.026 -1.663 -0.622 -0.842 -0.117 RESID 658 (L): -0.722 0.036 -1.735 -0.662 -0.845 0.473 RESID 659 (V): -0.659 -0.068 -1.069 -0.394 -1.175 0.449 RESID 660 (V): -1.018 -0.025 -1.008 -0.591 -0.970 0.341 RESID 661 (A): -1.173 -0.097 -1.192 -0.303 -0.848 0.697 RESID 662 (L): -1.709 0.103 -1.194 -0.268 -0.615 0.474 RESID 663 (G): -0.334 ----- -1.781 -0.180 ----- 0.629 RESID 664 (I): -1.224 0.026 -0.469 -0.137 -0.851 0.545 RESID 665 (G): -0.503 ----- -1.821 -0.169 ----- 0.479 RESID 666 (L): -0.530 -0.111 -0.695 0.312 -0.624 0.791 RESID 667 (F): -1.403 -0.303 0.319 0.238 -0.945 0.175 RESID 668 (M): -0.247 -0.025 -0.412 -1.082 -1.023 0.247 RESID 669 (R): 2.521 0.014 -0.488 -0.683 -1.246 0.465 RESID 670 (R): -2.482 -0.292 2.186 1.869 -1.306 0.018 RESID 671 (R): -6.680 -0.215 -0.433 0.962 -1.142 -0.554 RESID 672 (H): -7.849 0.127 -1.960 -2.085 -2.358 -0.663 RESID 673 (I): 0.012 0.109 -0.299 -1.432 -0.480 0.114 RESID 674 (V): 6.984 -0.398 0.086 0.428 -3.418 0.960 RESID 675 (R): 3.996 -0.411 -1.596 -0.878 -0.329 -0.181 RESID 676 (K): 0.786 -0.040 -2.436 -0.310 -2.758 0.299 DATA CS_STAT_INFO N RMS: 2.698 ppm Count: 39 Average Difference: 0.563 +/- 2.673 ppm DATA CS_STAT_INFO HA RMS: 0.194 ppm Count: 48 Average Difference: -0.008 +/- 0.196 ppm DATA CS_STAT_INFO C RMS: 1.576 ppm Count: 42 Average Difference: 1.262 +/- 0.956 ppm DATA CS_STAT_INFO CA RMS: 1.395 ppm Count: 42 Average Difference: 0.777 +/- 1.173 ppm DATA CS_STAT_INFO CB RMS: 2.163 ppm Count: 36 Average Difference: 0.423 +/- 2.151 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 39 Average Difference: -0.188 +/- 0.400 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.830 -2.013 RESID 635 (G): C 172.499 172.499 174.004 -1.505 RESID 635 (G): CA 44.269 44.269 44.768 -0.499 RESID 635 (G): H 8.390 8.390 8.652 -0.262 RESID 636 (C): N 120.634 120.634 122.155 -1.521 RESID 636 (C): HA 5.022 5.022 4.689 0.333 RESID 636 (C): C 172.181 172.181 174.130 -1.949 RESID 636 (C): CA 52.594 52.594 56.320 -3.726 RESID 636 (C): CB 39.488 39.488 29.608 9.880 RESID 636 (C): H 8.327 8.327 7.714 0.613 RESID 637 (P): HA 4.500 4.500 4.540 -0.040 RESID 637 (P): C 176.215 176.215 176.505 -0.290 RESID 637 (P): CA 62.678 62.678 63.547 -0.869 RESID 637 (P): CB 31.342 31.342 31.966 -0.624 RESID 638 (T): N 113.690 113.690 111.150 2.540 RESID 638 (T): HA 4.305 4.305 3.956 0.349 RESID 638 (T): C 173.495 173.495 173.109 0.386 RESID 638 (T): CA 60.998 60.998 62.753 -1.755 RESID 638 (T): CB 68.954 68.954 67.366 1.588 RESID 638 (T): H 8.114 8.114 7.950 0.164 RESID 639 (N): N 120.695 120.695 119.652 1.043 RESID 639 (N): HA 4.773 4.773 4.603 0.170 RESID 639 (N): C 174.216 174.216 175.142 -0.926 RESID 639 (N): CA 52.357 52.357 53.517 -1.160 RESID 639 (N): CB 38.581 38.581 38.789 -0.208 RESID 639 (N): H 8.301 8.301 8.097 0.204 RESID 640 (G): N 108.827 108.827 112.875 -4.048 RESID 640 (G): C 170.506 170.506 171.850 -1.344 RESID 640 (G): CA 43.855 43.855 44.440 -0.584 RESID 640 (G): H 8.111 8.111 8.075 0.036 RESID 641 (P): HA 4.452 4.452 4.570 -0.118 RESID 641 (P): C 175.669 175.669 175.976 -0.307 RESID 641 (P): CA 62.075 62.075 62.922 -0.847 RESID 641 (P): CB 31.488 31.488 31.274 0.214 RESID 642 (K): N 121.521 121.521 122.951 -1.430 RESID 642 (K): HA 4.326 4.326 4.422 -0.096 RESID 642 (K): C 175.106 175.106 176.293 -1.187 RESID 642 (K): CA 55.103 55.103 55.862 -0.759 RESID 642 (K): CB 32.370 32.370 33.625 -1.255 RESID 642 (K): H 8.417 8.417 8.056 0.361 RESID 643 (I): N 121.410 121.410 121.020 0.390 RESID 643 (I): HA 4.335 4.335 3.846 0.489 RESID 643 (I): C 173.587 173.587 174.113 -0.526 RESID 643 (I): CA 57.874 57.874 60.670 -2.796 RESID 643 (I): CB 37.618 37.618 36.600 1.018 RESID 643 (I): H 8.069 8.069 8.259 -0.190 RESID 644 (P): HA 4.453 4.453 4.622 -0.169 RESID 644 (P): C 175.623 175.623 177.514 -1.891 RESID 644 (P): CA 62.459 62.459 62.550 -0.091 RESID 644 (P): CB 31.508 31.508 32.452 -0.944 RESID 645 (S): N 115.445 115.445 113.638 1.807 RESID 645 (S): HA 4.374 4.374 4.262 0.112 RESID 645 (S): C 174.611 174.611 176.076 -1.465 RESID 645 (S): CA 58.566 58.566 60.706 -2.140 RESID 645 (S): CB 62.842 62.842 62.729 0.113 RESID 645 (S): H 8.267 8.267 8.420 -0.153 RESID 646 (I): N 120.612 120.612 121.227 -0.615 RESID 646 (I): HA 4.109 4.109 3.800 0.309 RESID 646 (I): C 174.703 174.703 177.001 -2.298 RESID 646 (I): CA 61.222 61.222 62.757 -1.535 RESID 646 (I): CB 37.660 37.660 37.064 0.596 RESID 646 (I): H 8.252 8.252 7.986 0.266 RESID 647 (A): N 123.224 123.224 123.084 0.140 RESID 647 (A): HA 4.163 4.163 3.957 0.206 RESID 647 (A): C 176.526 176.526 178.993 -2.467 RESID 647 (A): CA 53.184 53.184 55.340 -2.156 RESID 647 (A): CB 18.249 18.249 18.008 0.241 RESID 647 (A): H 8.084 8.084 7.675 0.409 RESID 648 (T): N 111.699 111.699 114.833 -3.134 RESID 648 (T): HA 4.021 4.021 3.901 0.120 RESID 648 (T): C 175.018 175.018 177.052 -2.034 RESID 648 (T): CA 63.554 63.554 67.127 -3.573 RESID 648 (T): CB 68.098 68.098 68.188 -0.090 RESID 648 (T): H 7.757 7.757 7.765 -0.008 RESID 649 (G): N 108.587 108.587 109.348 -0.761 RESID 649 (G): C 173.686 173.686 176.071 -2.385 RESID 649 (G): CA 45.944 45.944 46.753 -0.809 RESID 649 (G): H 8.423 8.423 7.838 0.585 RESID 650 (M): N 119.486 119.486 121.680 -2.194 RESID 650 (M): HA 4.135 4.135 4.239 -0.104 RESID 650 (M): C 176.632 176.632 178.622 -1.990 RESID 650 (M): CA 57.749 57.749 56.911 0.838 RESID 650 (M): CB 32.067 32.067 31.716 0.351 RESID 650 (M): H 8.332 8.332 7.576 0.756 RESID 651 (V): N 118.009 118.009 119.165 -1.156 RESID 651 (V): HA 3.540 3.540 3.584 -0.044 RESID 651 (V): C 176.672 176.672 177.967 -1.295 RESID 651 (V): CA 66.279 66.279 67.243 -0.964 RESID 651 (V): CB 30.298 30.298 31.218 -0.920 RESID 651 (V): H 8.038 8.038 8.783 -0.745 RESID 652 (G): N 105.785 105.785 106.533 -0.748 RESID 652 (G): C 173.359 173.359 175.370 -2.011 RESID 652 (G): CA 46.988 46.988 47.259 -0.271 RESID 652 (G): H 8.157 8.157 7.969 0.188 RESID 653 (A): N 121.803 121.803 125.003 -3.200 RESID 653 (A): HA 3.927 3.927 4.201 -0.274 RESID 653 (A): C 177.608 177.608 179.626 -2.018 RESID 653 (A): CA 54.647 54.647 54.653 -0.006 RESID 653 (A): CB 17.557 17.557 18.344 -0.787 RESID 653 (A): H 8.050 8.050 7.719 0.331 RESID 654 (L): N 116.652 116.652 119.750 -3.098 RESID 654 (L): HA 3.952 3.952 3.866 0.086 RESID 654 (L): C 177.361 177.361 179.166 -1.805 RESID 654 (L): CA 57.262 57.262 58.186 -0.924 RESID 654 (L): CB 40.903 40.903 41.757 -0.854 RESID 654 (L): H 7.919 7.919 8.409 -0.490 RESID 655 (L): N 117.910 117.910 118.666 -0.756 RESID 655 (L): HA 3.937 3.937 3.928 0.009 RESID 655 (L): C 177.353 177.353 179.148 -1.795 RESID 655 (L): CA 57.515 57.515 57.903 -0.388 RESID 655 (L): CB 40.810 40.810 41.599 -0.789 RESID 655 (L): H 8.189 8.189 8.110 0.079 RESID 656 (L): N 118.140 118.140 119.247 -1.107 RESID 656 (L): HA 3.909 3.909 3.891 0.018 RESID 656 (L): C 177.304 177.304 179.232 -1.928 RESID 656 (L): CA 57.497 57.497 57.854 -0.357 RESID 656 (L): CB 40.761 40.761 41.611 -0.850 RESID 656 (L): H 8.022 8.022 7.685 0.337 RESID 657 (L): N 118.079 118.079 119.686 -1.607 RESID 657 (L): HA 3.838 3.838 3.857 -0.019 RESID 657 (L): C 177.304 177.304 179.014 -1.710 RESID 657 (L): CA 57.576 57.576 58.161 -0.585 RESID 657 (L): CB 40.796 40.796 41.584 -0.788 RESID 657 (L): H 8.073 8.073 8.309 -0.236 RESID 658 (L): N 118.238 118.238 119.139 -0.901 RESID 658 (L): HA 3.923 3.923 3.890 0.033 RESID 658 (L): C 177.353 177.353 179.173 -1.820 RESID 658 (L): CA 57.509 57.509 58.052 -0.543 RESID 658 (L): CB 40.889 40.889 41.620 -0.730 RESID 658 (L): H 8.148 8.148 7.703 0.445 RESID 659 (V): N 117.951 117.951 118.649 -0.698 RESID 659 (V): HA 3.504 3.504 3.691 -0.187 RESID 659 (V): C 176.888 176.888 178.190 -1.302 RESID 659 (V): CA 66.492 66.492 66.194 0.298 RESID 659 (V): CB 30.372 30.372 30.761 -0.389 RESID 659 (V): H 8.150 8.150 7.772 0.378 RESID 660 (V): N 119.240 119.240 120.413 -1.173 RESID 660 (V): HA 3.489 3.489 3.586 -0.097 RESID 660 (V): C 176.494 176.494 177.850 -1.356 RESID 660 (V): CA 66.350 66.350 66.534 -0.184 RESID 660 (V): CB 30.390 30.390 30.575 -0.185 RESID 660 (V): H 8.220 8.220 8.064 0.156 RESID 661 (A): N 121.414 121.414 123.186 -1.772 RESID 661 (A): HA 3.892 3.892 3.931 -0.039 RESID 661 (A): C 178.419 178.419 179.624 -1.205 RESID 661 (A): CA 55.095 55.095 55.417 -0.322 RESID 661 (A): CB 17.299 17.299 18.292 -0.993 RESID 661 (A): H 8.562 8.562 8.074 0.488 RESID 662 (L): N 117.019 117.019 118.852 -1.833 RESID 662 (L): HA 3.977 3.977 3.852 0.125 RESID 662 (L): C 178.078 178.078 179.275 -1.197 RESID 662 (L): CA 57.316 57.316 57.766 -0.450 RESID 662 (L): CB 41.039 41.039 41.643 -0.604 RESID 662 (L): H 8.460 8.460 7.952 0.508 RESID 663 (G): N 106.924 106.924 107.145 -0.221 RESID 663 (G): C 174.372 174.372 176.178 -1.806 RESID 663 (G): CA 47.099 47.099 47.147 -0.048 RESID 663 (G): H 8.683 8.683 7.852 0.831 RESID 664 (I): N 121.523 121.523 122.643 -1.120 RESID 664 (I): HA 3.699 3.699 3.671 0.028 RESID 664 (I): C 177.614 177.614 178.119 -0.505 RESID 664 (I): CA 65.035 65.035 64.823 0.212 RESID 664 (I): CB 36.832 36.832 37.664 -0.832 RESID 664 (I): H 8.750 8.750 8.319 0.431 RESID 665 (G): N 107.803 107.803 108.705 -0.902 RESID 665 (G): C 174.402 174.402 176.136 -1.734 RESID 665 (G): CA 47.209 47.209 47.316 -0.107 RESID 665 (G): H 8.689 8.689 8.514 0.175 RESID 666 (L): N 121.365 121.365 121.865 -0.500 RESID 666 (L): HA 4.035 4.035 4.028 0.007 RESID 666 (L): C 178.291 178.291 178.523 -0.232 RESID 666 (L): CA 57.331 57.331 57.156 0.175 RESID 666 (L): CB 41.220 41.220 41.836 -0.616 RESID 666 (L): H 8.744 8.744 7.804 0.940 RESID 667 (F): N 119.838 119.838 120.206 -0.368 RESID 667 (F): HA 4.091 4.091 4.229 -0.138 RESID 667 (F): C 176.965 176.965 177.773 -0.808 RESID 667 (F): CA 61.031 61.031 61.004 0.027 RESID 667 (F): CB 38.761 38.761 39.857 -1.096 RESID 667 (F): H 8.454 8.454 7.857 0.597 RESID 668 (M): N 116.868 116.868 118.373 -1.505 RESID 668 (M): HA 4.035 4.035 3.941 0.094 RESID 668 (M): C 177.678 177.678 178.181 -0.503 RESID 668 (M): CA 57.405 57.405 58.672 -1.267 RESID 668 (M): CB 31.739 31.739 32.438 -0.699 RESID 668 (M): H 8.701 8.701 8.736 -0.035 RESID 669 (R): N 118.600 118.600 116.587 2.013 RESID 669 (R): HA 4.135 4.135 4.066 0.069 RESID 669 (R): C 177.120 177.120 176.945 0.175 RESID 669 (R): CA 57.252 57.252 57.756 -0.504 RESID 669 (R): CB 29.504 29.504 30.588 -1.084 RESID 669 (R): H 8.044 8.044 7.606 0.438 RESID 670 (R): N 118.124 118.124 119.165 -1.041 RESID 670 (R): HA 4.125 4.125 4.435 -0.310 RESID 670 (R): C 176.240 176.240 174.273 1.967 RESID 670 (R): CA 56.738 56.738 55.154 1.584 RESID 670 (R): CB 29.467 29.467 31.124 -1.657 RESID 670 (R): H 7.864 7.864 7.662 0.202 RESID 671 (R): N 117.904 117.904 122.056 -4.152 RESID 671 (R): HA 4.086 4.086 4.411 -0.325 RESID 671 (R): C 175.233 175.233 175.417 -0.184 RESID 671 (R): CA 55.731 55.731 55.581 0.150 RESID 671 (R): CB 29.494 29.494 31.856 -2.362 RESID 671 (R): H 7.677 7.677 8.351 -0.674 RESID 672 (H): N 117.048 117.048 121.603 -4.555 RESID 672 (H): HA 4.603 4.603 4.853 -0.250 RESID 672 (H): C 173.634 173.634 174.878 -1.244 RESID 672 (H): CA 54.841 54.841 55.096 -0.255 RESID 672 (H): CB 28.186 28.186 32.100 -3.914 RESID 672 (H): H 7.920 7.920 8.504 -0.584 RESID 673 (I): N 120.795 120.795 123.860 -3.065 RESID 673 (I): HA 4.074 4.074 4.346 -0.272 RESID 673 (I): C 174.922 174.922 175.358 -0.436 RESID 673 (I): CA 60.777 60.777 61.107 -0.330 RESID 673 (I): CB 37.836 37.836 38.102 -0.266 RESID 673 (I): H 7.900 7.900 8.392 -0.492 RESID 674 (V): N 122.867 122.867 126.959 -4.092 RESID 674 (V): HA 4.081 4.081 4.442 -0.361 RESID 674 (V): C 174.876 174.876 175.301 -0.425 RESID 674 (V): CA 61.370 61.370 61.599 -0.229 RESID 674 (V): CB 31.994 31.994 33.748 -1.754 RESID 674 (V): H 8.003 8.003 8.453 -0.450 RESID 675 (R): N 124.866 124.866 124.516 0.350 RESID 675 (R): HA 4.057 4.057 4.856 -0.799 RESID 675 (R): C 174.922 174.922 175.594 -0.672 RESID 675 (R): CA 55.184 55.184 55.220 -0.036 RESID 675 (R): CB 30.316 30.316 32.139 -1.823 RESID 675 (R): H 8.266 8.266 8.431 -0.165 RESID 676 (K): N 123.517 123.517 121.065 2.452 RESID 676 (K): HA 4.265 4.265 4.631 -0.366 RESID 676 (K): C 174.625 174.625 176.818 -2.193 RESID 676 (K): CA 55.753 55.753 55.398 0.355 RESID 676 (K): CB 30.281 30.281 33.830 -3.549 RESID 676 (K): H 8.260 8.260 8.339 -0.079 N HA C CA CB H RESID 636 (C): -1.521 0.333 -1.949 -3.726 9.880 0.613 RESID 637 (P): ----- -0.040 -0.290 -0.869 -0.624 ----- RESID 638 (T): 2.540 0.349 0.386 -1.755 1.588 0.164 RESID 639 (N): 1.043 0.170 -0.926 -1.160 -0.208 0.204 RESID 640 (G): -4.048 ----- -1.344 -0.584 ----- 0.036 RESID 641 (P): ----- -0.118 -0.307 -0.847 0.214 ----- RESID 642 (K): -1.430 -0.096 -1.187 -0.759 -1.255 0.361 RESID 643 (I): 0.390 0.489 -0.526 -2.796 1.018 -0.190 RESID 644 (P): ----- -0.169 -1.891 -0.091 -0.944 ----- RESID 645 (S): 1.807 0.112 -1.465 -2.140 0.113 -0.153 RESID 646 (I): -0.615 0.309 -2.298 -1.535 0.596 0.266 RESID 647 (A): 0.140 0.206 -2.467 -2.156 0.241 0.409 RESID 648 (T): -3.134 0.120 -2.034 -3.573 -0.090 -0.008 RESID 649 (G): -0.761 ----- -2.385 -0.809 ----- 0.585 RESID 650 (M): -2.194 -0.104 -1.990 0.838 0.351 0.756 RESID 651 (V): -1.156 -0.044 -1.295 -0.964 -0.920 -0.745 RESID 652 (G): -0.748 ----- -2.011 -0.271 ----- 0.188 RESID 653 (A): -3.200 -0.274 -2.018 -0.006 -0.787 0.331 RESID 654 (L): -3.098 0.086 -1.805 -0.924 -0.854 -0.490 RESID 655 (L): -0.756 0.009 -1.795 -0.388 -0.789 0.079 RESID 656 (L): -1.107 0.018 -1.928 -0.357 -0.850 0.337 RESID 657 (L): -1.607 -0.019 -1.710 -0.585 -0.788 -0.236 RESID 658 (L): -0.901 0.033 -1.820 -0.543 -0.730 0.445 RESID 659 (V): -0.698 -0.187 -1.302 0.298 -0.389 0.378 RESID 660 (V): -1.173 -0.097 -1.356 -0.184 -0.185 0.156 RESID 661 (A): -1.772 -0.039 -1.205 -0.322 -0.993 0.488 RESID 662 (L): -1.833 0.125 -1.197 -0.450 -0.604 0.508 RESID 663 (G): -0.221 ----- -1.806 -0.048 ----- 0.831 RESID 664 (I): -1.120 0.028 -0.505 0.212 -0.832 0.431 RESID 665 (G): -0.902 ----- -1.734 -0.107 ----- 0.175 RESID 666 (L): -0.500 0.007 -0.232 0.175 -0.616 0.940 RESID 667 (F): -0.368 -0.138 -0.808 0.027 -1.096 0.597 RESID 668 (M): -1.505 0.094 -0.503 -1.267 -0.699 -0.035 RESID 669 (R): 2.013 0.069 0.175 -0.504 -1.084 0.438 RESID 670 (R): -1.041 -0.310 1.967 1.584 -1.657 0.202 RESID 671 (R): -4.152 -0.325 -0.184 0.150 -2.362 -0.674 RESID 672 (H): -4.555 -0.250 -1.244 -0.255 -3.914 -0.584 RESID 673 (I): -3.065 -0.272 -0.436 -0.330 -0.266 -0.492 RESID 674 (V): -4.092 -0.361 -0.425 -0.229 -1.754 -0.450 RESID 675 (R): 0.350 -0.799 -0.672 -0.036 -1.823 -0.165 RESID 676 (K): 2.452 -0.366 -2.193 0.355 -3.549 -0.079 DATA CS_STAT_INFO N RMS: 2.068 ppm Count: 39 Average Difference: 1.142 +/- 1.747 ppm DATA CS_STAT_INFO HA RMS: 0.220 ppm Count: 48 Average Difference: 0.011 +/- 0.222 ppm DATA CS_STAT_INFO C RMS: 1.487 ppm Count: 42 Average Difference: 1.196 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 42 Average Difference: 0.653 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 2.092 ppm Count: 36 Average Difference: 0.463 +/- 2.069 ppm DATA CS_STAT_INFO HN RMS: 0.438 ppm Count: 39 Average Difference: -0.137 +/- 0.421 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.910 -2.093 RESID 635 (G): C 172.499 172.499 173.381 -0.882 RESID 635 (G): CA 44.269 44.269 44.882 -0.613 RESID 635 (G): H 8.390 8.390 8.884 -0.494 RESID 636 (C): N 120.634 120.634 121.073 -0.439 RESID 636 (C): HA 5.022 5.022 4.705 0.317 RESID 636 (C): C 172.181 172.181 173.916 -1.735 RESID 636 (C): CA 52.594 52.594 58.524 -5.930 RESID 636 (C): CB 39.488 39.488 28.831 10.658 RESID 636 (C): H 8.327 8.327 8.419 -0.092 RESID 637 (P): HA 4.500 4.500 4.417 0.083 RESID 637 (P): C 176.215 176.215 176.582 -0.367 RESID 637 (P): CA 62.678 62.678 63.935 -1.257 RESID 637 (P): CB 31.342 31.342 31.619 -0.277 RESID 638 (T): N 113.690 113.690 108.379 5.311 RESID 638 (T): HA 4.305 4.305 3.933 0.372 RESID 638 (T): C 173.495 173.495 173.266 0.229 RESID 638 (T): CA 60.998 60.998 62.496 -1.498 RESID 638 (T): CB 68.954 68.954 67.507 1.447 RESID 638 (T): H 8.114 8.114 7.793 0.321 RESID 639 (N): N 120.695 120.695 118.343 2.352 RESID 639 (N): HA 4.773 4.773 4.539 0.234 RESID 639 (N): C 174.216 174.216 175.687 -1.471 RESID 639 (N): CA 52.357 52.357 54.349 -1.992 RESID 639 (N): CB 38.581 38.581 38.664 -0.083 RESID 639 (N): H 8.301 8.301 8.029 0.272 RESID 640 (G): N 108.827 108.827 108.988 -0.161 RESID 640 (G): C 170.506 170.506 172.955 -2.449 RESID 640 (G): CA 43.855 43.855 44.383 -0.528 RESID 640 (G): H 8.111 8.111 8.375 -0.264 RESID 641 (P): HA 4.452 4.452 4.731 -0.279 RESID 641 (P): C 175.669 175.669 176.037 -0.368 RESID 641 (P): CA 62.075 62.075 62.295 -0.221 RESID 641 (P): CB 31.488 31.488 32.437 -0.949 RESID 642 (K): N 121.521 121.521 119.798 1.723 RESID 642 (K): HA 4.326 4.326 4.657 -0.331 RESID 642 (K): C 175.106 175.106 174.721 0.385 RESID 642 (K): CA 55.103 55.103 56.047 -0.944 RESID 642 (K): CB 32.370 32.370 34.382 -2.012 RESID 642 (K): H 8.417 8.417 8.428 -0.011 RESID 643 (I): N 121.410 121.410 124.836 -3.426 RESID 643 (I): HA 4.335 4.335 4.415 -0.080 RESID 643 (I): C 173.587 173.587 174.584 -0.997 RESID 643 (I): CA 57.874 57.874 59.536 -1.662 RESID 643 (I): CB 37.618 37.618 37.625 -0.007 RESID 643 (I): H 8.069 8.069 8.416 -0.347 RESID 644 (P): HA 4.453 4.453 4.553 -0.100 RESID 644 (P): C 175.623 175.623 177.549 -1.926 RESID 644 (P): CA 62.459 62.459 62.337 0.122 RESID 644 (P): CB 31.508 31.508 32.393 -0.885 RESID 645 (S): N 115.445 115.445 114.062 1.383 RESID 645 (S): HA 4.374 4.374 4.267 0.107 RESID 645 (S): C 174.611 174.611 176.223 -1.612 RESID 645 (S): CA 58.566 58.566 60.330 -1.764 RESID 645 (S): CB 62.842 62.842 62.828 0.014 RESID 645 (S): H 8.267 8.267 8.456 -0.189 RESID 646 (I): N 120.612 120.612 121.813 -1.201 RESID 646 (I): HA 4.109 4.109 3.810 0.299 RESID 646 (I): C 174.703 174.703 177.048 -2.345 RESID 646 (I): CA 61.222 61.222 62.769 -1.547 RESID 646 (I): CB 37.660 37.660 37.014 0.646 RESID 646 (I): H 8.252 8.252 7.999 0.253 RESID 647 (A): N 123.224 123.224 123.024 0.200 RESID 647 (A): HA 4.163 4.163 3.946 0.217 RESID 647 (A): C 176.526 176.526 179.005 -2.479 RESID 647 (A): CA 53.184 53.184 55.398 -2.214 RESID 647 (A): CB 18.249 18.249 17.996 0.253 RESID 647 (A): H 8.084 8.084 7.668 0.416 RESID 648 (T): N 111.699 111.699 114.713 -3.014 RESID 648 (T): HA 4.021 4.021 3.890 0.131 RESID 648 (T): C 175.018 175.018 177.059 -2.041 RESID 648 (T): CA 63.554 63.554 66.926 -3.372 RESID 648 (T): CB 68.098 68.098 68.124 -0.026 RESID 648 (T): H 7.757 7.757 7.788 -0.031 RESID 649 (G): N 108.587 108.587 109.372 -0.785 RESID 649 (G): C 173.686 173.686 176.070 -2.384 RESID 649 (G): CA 45.944 45.944 46.747 -0.803 RESID 649 (G): H 8.423 8.423 7.843 0.580 RESID 650 (M): N 119.486 119.486 121.690 -2.204 RESID 650 (M): HA 4.135 4.135 4.262 -0.127 RESID 650 (M): C 176.632 176.632 178.646 -2.014 RESID 650 (M): CA 57.749 57.749 56.983 0.766 RESID 650 (M): CB 32.067 32.067 31.630 0.437 RESID 650 (M): H 8.332 8.332 7.560 0.772 RESID 651 (V): N 118.009 118.009 118.751 -0.742 RESID 651 (V): HA 3.540 3.540 3.644 -0.104 RESID 651 (V): C 176.672 176.672 178.212 -1.540 RESID 651 (V): CA 66.279 66.279 67.495 -1.216 RESID 651 (V): CB 30.298 30.298 30.641 -0.343 RESID 651 (V): H 8.038 8.038 8.823 -0.785 RESID 652 (G): N 105.785 105.785 107.146 -1.361 RESID 652 (G): C 173.359 173.359 175.516 -2.157 RESID 652 (G): CA 46.988 46.988 47.290 -0.302 RESID 652 (G): H 8.157 8.157 8.033 0.124 RESID 653 (A): N 121.803 121.803 124.939 -3.136 RESID 653 (A): HA 3.927 3.927 4.201 -0.274 RESID 653 (A): C 177.608 177.608 179.675 -2.067 RESID 653 (A): CA 54.647 54.647 54.642 0.005 RESID 653 (A): CB 17.557 17.557 18.364 -0.807 RESID 653 (A): H 8.050 8.050 7.796 0.254 RESID 654 (L): N 116.652 116.652 119.795 -3.143 RESID 654 (L): HA 3.952 3.952 3.890 0.062 RESID 654 (L): C 177.361 177.361 179.128 -1.767 RESID 654 (L): CA 57.262 57.262 58.171 -0.909 RESID 654 (L): CB 40.903 40.903 41.810 -0.907 RESID 654 (L): H 7.919 7.919 8.389 -0.470 RESID 655 (L): N 117.910 117.910 118.750 -0.840 RESID 655 (L): HA 3.937 3.937 3.939 -0.002 RESID 655 (L): C 177.353 177.353 179.238 -1.885 RESID 655 (L): CA 57.515 57.515 57.932 -0.417 RESID 655 (L): CB 40.810 40.810 41.587 -0.777 RESID 655 (L): H 8.189 8.189 8.278 -0.089 RESID 656 (L): N 118.140 118.140 119.178 -1.038 RESID 656 (L): HA 3.909 3.909 3.922 -0.013 RESID 656 (L): C 177.304 177.304 179.180 -1.876 RESID 656 (L): CA 57.497 57.497 57.741 -0.244 RESID 656 (L): CB 40.761 40.761 41.653 -0.892 RESID 656 (L): H 8.022 8.022 7.715 0.307 RESID 657 (L): N 118.079 118.079 119.941 -1.862 RESID 657 (L): HA 3.838 3.838 3.864 -0.026 RESID 657 (L): C 177.304 177.304 179.016 -1.712 RESID 657 (L): CA 57.576 57.576 58.253 -0.677 RESID 657 (L): CB 40.796 40.796 41.648 -0.852 RESID 657 (L): H 8.073 8.073 8.119 -0.046 RESID 658 (L): N 118.238 118.238 118.881 -0.643 RESID 658 (L): HA 3.923 3.923 3.925 -0.002 RESID 658 (L): C 177.353 177.353 179.190 -1.837 RESID 658 (L): CA 57.509 57.509 58.068 -0.559 RESID 658 (L): CB 40.889 40.889 41.619 -0.730 RESID 658 (L): H 8.148 8.148 7.729 0.419 RESID 659 (V): N 117.951 117.951 118.679 -0.728 RESID 659 (V): HA 3.504 3.504 3.657 -0.153 RESID 659 (V): C 176.888 176.888 178.347 -1.459 RESID 659 (V): CA 66.492 66.492 66.577 -0.085 RESID 659 (V): CB 30.372 30.372 30.940 -0.568 RESID 659 (V): H 8.150 8.150 7.710 0.440 RESID 660 (V): N 119.240 119.240 120.984 -1.744 RESID 660 (V): HA 3.489 3.489 3.635 -0.146 RESID 660 (V): C 176.494 176.494 177.673 -1.179 RESID 660 (V): CA 66.350 66.350 66.540 -0.189 RESID 660 (V): CB 30.390 30.390 30.679 -0.289 RESID 660 (V): H 8.220 8.220 8.079 0.141 RESID 661 (A): N 121.414 121.414 122.417 -1.003 RESID 661 (A): HA 3.892 3.892 4.036 -0.144 RESID 661 (A): C 178.419 178.419 179.838 -1.419 RESID 661 (A): CA 55.095 55.095 55.314 -0.219 RESID 661 (A): CB 17.299 17.299 18.166 -0.868 RESID 661 (A): H 8.562 8.562 7.799 0.763 RESID 662 (L): N 117.019 117.019 118.836 -1.817 RESID 662 (L): HA 3.977 3.977 3.888 0.089 RESID 662 (L): C 178.078 178.078 179.191 -1.113 RESID 662 (L): CA 57.316 57.316 57.598 -0.282 RESID 662 (L): CB 41.039 41.039 41.682 -0.643 RESID 662 (L): H 8.460 8.460 7.947 0.513 RESID 663 (G): N 106.924 106.924 107.289 -0.365 RESID 663 (G): C 174.372 174.372 176.132 -1.760 RESID 663 (G): CA 47.099 47.099 47.288 -0.189 RESID 663 (G): H 8.683 8.683 8.019 0.664 RESID 664 (I): N 121.523 121.523 122.690 -1.167 RESID 664 (I): HA 3.699 3.699 3.664 0.034 RESID 664 (I): C 177.614 177.614 178.099 -0.485 RESID 664 (I): CA 65.035 65.035 65.080 -0.045 RESID 664 (I): CB 36.832 36.832 37.673 -0.841 RESID 664 (I): H 8.750 8.750 8.071 0.679 RESID 665 (G): N 107.803 107.803 108.493 -0.690 RESID 665 (G): C 174.402 174.402 176.249 -1.847 RESID 665 (G): CA 47.209 47.209 47.317 -0.108 RESID 665 (G): H 8.689 8.689 8.114 0.575 RESID 666 (L): N 121.365 121.365 122.090 -0.725 RESID 666 (L): HA 4.035 4.035 4.031 0.004 RESID 666 (L): C 178.291 178.291 178.919 -0.628 RESID 666 (L): CA 57.331 57.331 57.141 0.190 RESID 666 (L): CB 41.220 41.220 41.783 -0.563 RESID 666 (L): H 8.744 8.744 7.903 0.841 RESID 667 (F): N 119.838 119.838 120.908 -1.070 RESID 667 (F): HA 4.091 4.091 4.121 -0.030 RESID 667 (F): C 176.965 176.965 177.959 -0.994 RESID 667 (F): CA 61.031 61.031 61.578 -0.547 RESID 667 (F): CB 38.761 38.761 39.450 -0.689 RESID 667 (F): H 8.454 8.454 8.380 0.074 RESID 668 (M): N 116.868 116.868 118.219 -1.351 RESID 668 (M): HA 4.035 4.035 3.990 0.045 RESID 668 (M): C 177.678 177.678 178.685 -1.007 RESID 668 (M): CA 57.405 57.405 59.089 -1.684 RESID 668 (M): CB 31.739 31.739 32.360 -0.621 RESID 668 (M): H 8.701 8.701 8.802 -0.101 RESID 669 (R): N 118.600 118.600 117.094 1.506 RESID 669 (R): HA 4.135 4.135 4.039 0.096 RESID 669 (R): C 177.120 177.120 177.411 -0.291 RESID 669 (R): CA 57.252 57.252 58.430 -1.178 RESID 669 (R): CB 29.504 29.504 30.016 -0.512 RESID 669 (R): H 8.044 8.044 7.693 0.351 RESID 670 (R): N 118.124 118.124 117.100 1.024 RESID 670 (R): HA 4.125 4.125 4.032 0.093 RESID 670 (R): C 176.240 176.240 176.928 -0.688 RESID 670 (R): CA 56.738 56.738 57.674 -0.936 RESID 670 (R): CB 29.467 29.467 29.816 -0.349 RESID 670 (R): H 7.864 7.864 7.459 0.405 RESID 671 (R): N 117.904 117.904 118.656 -0.752 RESID 671 (R): HA 4.086 4.086 4.397 -0.311 RESID 671 (R): C 175.233 175.233 175.386 -0.153 RESID 671 (R): CA 55.731 55.731 55.491 0.240 RESID 671 (R): CB 29.494 29.494 31.674 -2.180 RESID 671 (R): H 7.677 7.677 7.396 0.281 RESID 672 (H): N 117.048 117.048 117.183 -0.135 RESID 672 (H): HA 4.603 4.603 4.827 -0.224 RESID 672 (H): C 173.634 173.634 175.874 -2.240 RESID 672 (H): CA 54.841 54.841 55.186 -0.345 RESID 672 (H): CB 28.186 28.186 31.955 -3.769 RESID 672 (H): H 7.920 7.920 8.439 -0.519 RESID 673 (I): N 120.795 120.795 123.966 -3.171 RESID 673 (I): HA 4.074 4.074 4.028 0.046 RESID 673 (I): C 174.922 174.922 175.656 -0.734 RESID 673 (I): CA 60.777 60.777 61.935 -1.159 RESID 673 (I): CB 37.836 37.836 37.393 0.443 RESID 673 (I): H 7.900 7.900 8.356 -0.456 RESID 674 (V): N 122.867 122.867 124.742 -1.875 RESID 674 (V): HA 4.081 4.081 4.409 -0.328 RESID 674 (V): C 174.876 174.876 175.304 -0.428 RESID 674 (V): CA 61.370 61.370 61.465 -0.095 RESID 674 (V): CB 31.994 31.994 32.959 -0.965 RESID 674 (V): H 8.003 8.003 8.126 -0.123 RESID 675 (R): N 124.866 124.866 126.623 -1.757 RESID 675 (R): HA 4.057 4.057 4.258 -0.201 RESID 675 (R): C 174.922 174.922 176.203 -1.281 RESID 675 (R): CA 55.184 55.184 56.206 -1.022 RESID 675 (R): CB 30.316 30.316 30.630 -0.314 RESID 675 (R): H 8.266 8.266 8.610 -0.344 RESID 676 (K): N 123.517 123.517 121.784 1.733 RESID 676 (K): HA 4.265 4.265 4.166 0.099 RESID 676 (K): C 174.625 174.625 176.238 -1.613 RESID 676 (K): CA 55.753 55.753 56.463 -0.710 RESID 676 (K): CB 30.281 30.281 31.923 -1.642 RESID 676 (K): H 8.260 8.260 8.321 -0.061 N HA C CA CB H RESID 636 (C): -0.439 0.317 -1.735 -5.930 10.658 -0.092 RESID 637 (P): ----- 0.083 -0.367 -1.257 -0.277 ----- RESID 638 (T): 5.311 0.372 0.229 -1.498 1.447 0.321 RESID 639 (N): 2.352 0.234 -1.471 -1.992 -0.083 0.272 RESID 640 (G): -0.161 ----- -2.449 -0.528 ----- -0.264 RESID 641 (P): ----- -0.279 -0.368 -0.221 -0.949 ----- RESID 642 (K): 1.723 -0.331 0.385 -0.944 -2.012 -0.011 RESID 643 (I): -3.426 -0.080 -0.997 -1.662 -0.007 -0.347 RESID 644 (P): ----- -0.100 -1.926 0.122 -0.885 ----- RESID 645 (S): 1.383 0.107 -1.612 -1.764 0.014 -0.189 RESID 646 (I): -1.201 0.299 -2.345 -1.547 0.646 0.253 RESID 647 (A): 0.200 0.217 -2.479 -2.214 0.253 0.416 RESID 648 (T): -3.014 0.131 -2.041 -3.372 -0.026 -0.031 RESID 649 (G): -0.785 ----- -2.384 -0.803 ----- 0.580 RESID 650 (M): -2.204 -0.127 -2.014 0.766 0.437 0.772 RESID 651 (V): -0.742 -0.104 -1.540 -1.216 -0.343 -0.785 RESID 652 (G): -1.361 ----- -2.157 -0.302 ----- 0.124 RESID 653 (A): -3.136 -0.274 -2.067 0.005 -0.807 0.254 RESID 654 (L): -3.143 0.062 -1.767 -0.909 -0.907 -0.470 RESID 655 (L): -0.840 -0.002 -1.885 -0.417 -0.777 -0.089 RESID 656 (L): -1.038 -0.013 -1.876 -0.244 -0.892 0.307 RESID 657 (L): -1.862 -0.026 -1.712 -0.677 -0.852 -0.046 RESID 658 (L): -0.643 -0.002 -1.837 -0.559 -0.730 0.419 RESID 659 (V): -0.728 -0.153 -1.459 -0.085 -0.568 0.440 RESID 660 (V): -1.744 -0.146 -1.179 -0.189 -0.289 0.141 RESID 661 (A): -1.003 -0.144 -1.419 -0.219 -0.868 0.763 RESID 662 (L): -1.817 0.089 -1.113 -0.282 -0.643 0.513 RESID 663 (G): -0.365 ----- -1.760 -0.189 ----- 0.664 RESID 664 (I): -1.167 0.034 -0.485 -0.045 -0.841 0.679 RESID 665 (G): -0.690 ----- -1.847 -0.108 ----- 0.575 RESID 666 (L): -0.725 0.004 -0.628 0.190 -0.563 0.841 RESID 667 (F): -1.070 -0.030 -0.994 -0.547 -0.689 0.074 RESID 668 (M): -1.351 0.045 -1.007 -1.684 -0.621 -0.101 RESID 669 (R): 1.506 0.096 -0.291 -1.178 -0.512 0.351 RESID 670 (R): 1.024 0.093 -0.688 -0.936 -0.349 0.405 RESID 671 (R): -0.752 -0.311 -0.153 0.240 -2.180 0.281 RESID 672 (H): -0.135 -0.224 -2.240 -0.345 -3.769 -0.519 RESID 673 (I): -3.171 0.046 -0.734 -1.159 0.443 -0.456 RESID 674 (V): -1.875 -0.328 -0.428 -0.095 -0.965 -0.123 RESID 675 (R): -1.757 -0.201 -1.281 -1.022 -0.314 -0.344 RESID 676 (K): 1.733 0.099 -1.613 -0.710 -1.642 -0.061 DATA CS_STAT_INFO N RMS: 1.865 ppm Count: 39 Average Difference: 0.749 +/- 1.731 ppm DATA CS_STAT_INFO HA RMS: 0.165 ppm Count: 48 Average Difference: -0.007 +/- 0.166 ppm DATA CS_STAT_INFO C RMS: 1.540 ppm Count: 42 Average Difference: 1.348 +/- 0.753 ppm DATA CS_STAT_INFO CA RMS: 1.401 ppm Count: 42 Average Difference: 0.860 +/- 1.119 ppm DATA CS_STAT_INFO CB RMS: 2.062 ppm Count: 36 Average Difference: 0.291 +/- 2.071 ppm DATA CS_STAT_INFO HN RMS: 0.424 ppm Count: 39 Average Difference: -0.129 +/- 0.409 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 111.957 -3.140 RESID 635 (G): C 172.499 172.499 173.717 -1.218 RESID 635 (G): CA 44.269 44.269 45.508 -1.239 RESID 635 (G): H 8.390 8.390 8.272 0.118 RESID 636 (C): N 120.634 120.634 120.296 0.338 RESID 636 (C): HA 5.022 5.022 4.622 0.400 RESID 636 (C): C 172.181 172.181 173.791 -1.610 RESID 636 (C): CA 52.594 52.594 56.590 -3.996 RESID 636 (C): CB 39.488 39.488 29.179 10.309 RESID 636 (C): H 8.327 8.327 7.808 0.519 RESID 637 (P): HA 4.500 4.500 4.395 0.105 RESID 637 (P): C 176.215 176.215 177.001 -0.786 RESID 637 (P): CA 62.678 62.678 64.093 -1.415 RESID 637 (P): CB 31.342 31.342 31.683 -0.341 RESID 638 (T): N 113.690 113.690 109.454 4.236 RESID 638 (T): HA 4.305 4.305 4.024 0.281 RESID 638 (T): C 173.495 173.495 173.475 0.020 RESID 638 (T): CA 60.998 60.998 62.908 -1.910 RESID 638 (T): CB 68.954 68.954 67.698 1.256 RESID 638 (T): H 8.114 8.114 7.933 0.181 RESID 639 (N): N 120.695 120.695 119.367 1.328 RESID 639 (N): HA 4.773 4.773 4.883 -0.110 RESID 639 (N): C 174.216 174.216 174.608 -0.392 RESID 639 (N): CA 52.357 52.357 53.098 -0.741 RESID 639 (N): CB 38.581 38.581 39.082 -0.501 RESID 639 (N): H 8.301 8.301 8.179 0.122 RESID 640 (G): N 108.827 108.827 111.775 -2.948 RESID 640 (G): C 170.506 170.506 172.364 -1.858 RESID 640 (G): CA 43.855 43.855 45.164 -1.309 RESID 640 (G): H 8.111 8.111 8.397 -0.286 RESID 641 (P): HA 4.452 4.452 4.491 -0.039 RESID 641 (P): C 175.669 175.669 176.105 -0.436 RESID 641 (P): CA 62.075 62.075 62.844 -0.769 RESID 641 (P): CB 31.488 31.488 32.209 -0.721 RESID 642 (K): N 121.521 121.521 122.708 -1.187 RESID 642 (K): HA 4.326 4.326 4.573 -0.247 RESID 642 (K): C 175.106 175.106 175.177 -0.071 RESID 642 (K): CA 55.103 55.103 56.740 -1.637 RESID 642 (K): CB 32.370 32.370 34.462 -2.092 RESID 642 (K): H 8.417 8.417 8.499 -0.082 RESID 643 (I): N 121.410 121.410 125.487 -4.077 RESID 643 (I): HA 4.335 4.335 4.410 -0.075 RESID 643 (I): C 173.587 173.587 174.752 -1.165 RESID 643 (I): CA 57.874 57.874 59.411 -1.537 RESID 643 (I): CB 37.618 37.618 38.461 -0.843 RESID 643 (I): H 8.069 8.069 8.417 -0.348 RESID 644 (P): HA 4.453 4.453 4.581 -0.128 RESID 644 (P): C 175.623 175.623 177.402 -1.779 RESID 644 (P): CA 62.459 62.459 62.354 0.105 RESID 644 (P): CB 31.508 31.508 32.470 -0.962 RESID 645 (S): N 115.445 115.445 113.716 1.729 RESID 645 (S): HA 4.374 4.374 4.254 0.120 RESID 645 (S): C 174.611 174.611 175.590 -0.979 RESID 645 (S): CA 58.566 58.566 60.176 -1.611 RESID 645 (S): CB 62.842 62.842 62.861 -0.019 RESID 645 (S): H 8.267 8.267 8.372 -0.105 RESID 646 (I): N 120.612 120.612 121.278 -0.666 RESID 646 (I): HA 4.109 4.109 3.888 0.221 RESID 646 (I): C 174.703 174.703 177.308 -2.605 RESID 646 (I): CA 61.222 61.222 61.425 -0.203 RESID 646 (I): CB 37.660 37.660 36.146 1.514 RESID 646 (I): H 8.252 8.252 7.932 0.320 RESID 647 (A): N 123.224 123.224 122.981 0.243 RESID 647 (A): HA 4.163 4.163 3.922 0.241 RESID 647 (A): C 176.526 176.526 179.036 -2.510 RESID 647 (A): CA 53.184 53.184 55.294 -2.110 RESID 647 (A): CB 18.249 18.249 18.068 0.181 RESID 647 (A): H 8.084 8.084 7.645 0.439 RESID 648 (T): N 111.699 111.699 114.770 -3.071 RESID 648 (T): HA 4.021 4.021 3.819 0.202 RESID 648 (T): C 175.018 175.018 176.940 -1.922 RESID 648 (T): CA 63.554 63.554 67.148 -3.594 RESID 648 (T): CB 68.098 68.098 68.466 -0.368 RESID 648 (T): H 7.757 7.757 7.748 0.009 RESID 649 (G): N 108.587 108.587 109.429 -0.842 RESID 649 (G): C 173.686 173.686 176.189 -2.503 RESID 649 (G): CA 45.944 45.944 46.813 -0.869 RESID 649 (G): H 8.423 8.423 7.843 0.580 RESID 650 (M): N 119.486 119.486 121.625 -2.139 RESID 650 (M): HA 4.135 4.135 4.266 -0.131 RESID 650 (M): C 176.632 176.632 178.641 -2.009 RESID 650 (M): CA 57.749 57.749 56.929 0.820 RESID 650 (M): CB 32.067 32.067 31.594 0.473 RESID 650 (M): H 8.332 8.332 7.559 0.773 RESID 651 (V): N 118.009 118.009 118.879 -0.870 RESID 651 (V): HA 3.540 3.540 3.646 -0.106 RESID 651 (V): C 176.672 176.672 178.221 -1.549 RESID 651 (V): CA 66.279 66.279 67.534 -1.255 RESID 651 (V): CB 30.298 30.298 30.699 -0.401 RESID 651 (V): H 8.038 8.038 8.815 -0.777 RESID 652 (G): N 105.785 105.785 107.085 -1.300 RESID 652 (G): C 173.359 173.359 175.493 -2.134 RESID 652 (G): CA 46.988 46.988 47.274 -0.286 RESID 652 (G): H 8.157 8.157 8.018 0.139 RESID 653 (A): N 121.803 121.803 124.951 -3.148 RESID 653 (A): HA 3.927 3.927 4.196 -0.269 RESID 653 (A): C 177.608 177.608 179.653 -2.045 RESID 653 (A): CA 54.647 54.647 54.646 0.001 RESID 653 (A): CB 17.557 17.557 18.355 -0.798 RESID 653 (A): H 8.050 8.050 7.791 0.259 RESID 654 (L): N 116.652 116.652 119.768 -3.116 RESID 654 (L): HA 3.952 3.952 3.877 0.075 RESID 654 (L): C 177.361 177.361 179.120 -1.759 RESID 654 (L): CA 57.262 57.262 58.162 -0.900 RESID 654 (L): CB 40.903 40.903 41.781 -0.878 RESID 654 (L): H 7.919 7.919 8.392 -0.473 RESID 655 (L): N 117.910 117.910 118.731 -0.821 RESID 655 (L): HA 3.937 3.937 3.930 0.007 RESID 655 (L): C 177.353 177.353 179.225 -1.872 RESID 655 (L): CA 57.515 57.515 57.928 -0.413 RESID 655 (L): CB 40.810 40.810 41.593 -0.783 RESID 655 (L): H 8.189 8.189 8.161 0.028 RESID 656 (L): N 118.140 118.140 119.154 -1.014 RESID 656 (L): HA 3.909 3.909 3.919 -0.010 RESID 656 (L): C 177.304 177.304 179.199 -1.895 RESID 656 (L): CA 57.497 57.497 57.739 -0.242 RESID 656 (L): CB 40.761 40.761 41.645 -0.884 RESID 656 (L): H 8.022 8.022 7.663 0.359 RESID 657 (L): N 118.079 118.079 119.952 -1.873 RESID 657 (L): HA 3.838 3.838 3.865 -0.027 RESID 657 (L): C 177.304 177.304 179.010 -1.706 RESID 657 (L): CA 57.576 57.576 58.235 -0.659 RESID 657 (L): CB 40.796 40.796 41.640 -0.844 RESID 657 (L): H 8.073 8.073 8.120 -0.047 RESID 658 (L): N 118.238 118.238 118.950 -0.712 RESID 658 (L): HA 3.923 3.923 3.922 0.001 RESID 658 (L): C 177.353 177.353 179.191 -1.838 RESID 658 (L): CA 57.509 57.509 58.074 -0.565 RESID 658 (L): CB 40.889 40.889 41.607 -0.718 RESID 658 (L): H 8.148 8.148 7.758 0.390 RESID 659 (V): N 117.951 117.951 118.626 -0.675 RESID 659 (V): HA 3.504 3.504 3.658 -0.154 RESID 659 (V): C 176.888 176.888 178.359 -1.471 RESID 659 (V): CA 66.492 66.492 66.552 -0.060 RESID 659 (V): CB 30.372 30.372 30.894 -0.522 RESID 659 (V): H 8.150 8.150 7.724 0.426 RESID 660 (V): N 119.240 119.240 120.980 -1.740 RESID 660 (V): HA 3.489 3.489 3.627 -0.139 RESID 660 (V): C 176.494 176.494 177.668 -1.174 RESID 660 (V): CA 66.350 66.350 66.565 -0.215 RESID 660 (V): CB 30.390 30.390 30.689 -0.299 RESID 660 (V): H 8.220 8.220 8.018 0.202 RESID 661 (A): N 121.414 121.414 122.413 -0.999 RESID 661 (A): HA 3.892 3.892 4.023 -0.131 RESID 661 (A): C 178.419 178.419 179.818 -1.399 RESID 661 (A): CA 55.095 55.095 55.321 -0.226 RESID 661 (A): CB 17.299 17.299 18.156 -0.857 RESID 661 (A): H 8.562 8.562 7.800 0.762 RESID 662 (L): N 117.019 117.019 118.813 -1.794 RESID 662 (L): HA 3.977 3.977 3.880 0.097 RESID 662 (L): C 178.078 178.078 179.196 -1.118 RESID 662 (L): CA 57.316 57.316 57.606 -0.290 RESID 662 (L): CB 41.039 41.039 41.672 -0.633 RESID 662 (L): H 8.460 8.460 7.953 0.507 RESID 663 (G): N 106.924 106.924 107.263 -0.339 RESID 663 (G): C 174.372 174.372 176.131 -1.759 RESID 663 (G): CA 47.099 47.099 47.293 -0.194 RESID 663 (G): H 8.683 8.683 8.011 0.672 RESID 664 (I): N 121.523 121.523 122.740 -1.217 RESID 664 (I): HA 3.699 3.699 3.661 0.038 RESID 664 (I): C 177.614 177.614 178.087 -0.473 RESID 664 (I): CA 65.035 65.035 65.103 -0.068 RESID 664 (I): CB 36.832 36.832 37.671 -0.839 RESID 664 (I): H 8.750 8.750 8.078 0.672 RESID 665 (G): N 107.803 107.803 108.461 -0.658 RESID 665 (G): C 174.402 174.402 176.254 -1.852 RESID 665 (G): CA 47.209 47.209 47.350 -0.141 RESID 665 (G): H 8.689 8.689 8.139 0.550 RESID 666 (L): N 121.365 121.365 122.097 -0.732 RESID 666 (L): HA 4.035 4.035 4.050 -0.015 RESID 666 (L): C 178.291 178.291 178.894 -0.603 RESID 666 (L): CA 57.331 57.331 57.117 0.214 RESID 666 (L): CB 41.220 41.220 41.787 -0.567 RESID 666 (L): H 8.744 8.744 7.900 0.844 RESID 667 (F): N 119.838 119.838 121.372 -1.534 RESID 667 (F): HA 4.091 4.091 4.128 -0.037 RESID 667 (F): C 176.965 176.965 177.951 -0.986 RESID 667 (F): CA 61.031 61.031 61.447 -0.416 RESID 667 (F): CB 38.761 38.761 39.486 -0.725 RESID 667 (F): H 8.454 8.454 8.424 0.030 RESID 668 (M): N 116.868 116.868 117.935 -1.067 RESID 668 (M): HA 4.035 4.035 3.998 0.037 RESID 668 (M): C 177.678 177.678 178.419 -0.741 RESID 668 (M): CA 57.405 57.405 58.971 -1.566 RESID 668 (M): CB 31.739 31.739 32.334 -0.595 RESID 668 (M): H 8.701 8.701 8.697 0.004 RESID 669 (R): N 118.600 118.600 116.589 2.011 RESID 669 (R): HA 4.135 4.135 4.111 0.024 RESID 669 (R): C 177.120 177.120 176.689 0.431 RESID 669 (R): CA 57.252 57.252 58.095 -0.843 RESID 669 (R): CB 29.504 29.504 30.561 -1.057 RESID 669 (R): H 8.044 8.044 7.586 0.458 RESID 670 (R): N 118.124 118.124 119.918 -1.794 RESID 670 (R): HA 4.125 4.125 4.408 -0.283 RESID 670 (R): C 176.240 176.240 174.393 1.847 RESID 670 (R): CA 56.738 56.738 54.459 2.280 RESID 670 (R): CB 29.467 29.467 29.781 -0.314 RESID 670 (R): H 7.864 7.864 7.377 0.487 RESID 671 (R): N 117.904 117.904 121.366 -3.462 RESID 671 (R): HA 4.086 4.086 4.229 -0.143 RESID 671 (R): C 175.233 175.233 175.066 0.167 RESID 671 (R): CA 55.731 55.731 55.194 0.537 RESID 671 (R): CB 29.494 29.494 33.224 -3.730 RESID 671 (R): H 7.677 7.677 8.295 -0.618 RESID 672 (H): N 117.048 117.048 122.305 -5.257 RESID 672 (H): HA 4.603 4.603 4.532 0.071 RESID 672 (H): C 173.634 173.634 174.876 -1.242 RESID 672 (H): CA 54.841 54.841 55.925 -1.083 RESID 672 (H): CB 28.186 28.186 29.929 -1.743 RESID 672 (H): H 7.920 7.920 8.250 -0.330 RESID 673 (I): N 120.795 120.795 125.657 -4.862 RESID 673 (I): HA 4.074 4.074 4.346 -0.272 RESID 673 (I): C 174.922 174.922 175.461 -0.539 RESID 673 (I): CA 60.777 60.777 59.583 1.194 RESID 673 (I): CB 37.836 37.836 39.039 -1.203 RESID 673 (I): H 7.900 7.900 8.490 -0.590 RESID 674 (V): N 122.867 122.867 125.633 -2.766 RESID 674 (V): HA 4.081 4.081 4.103 -0.022 RESID 674 (V): C 174.876 174.876 176.116 -1.240 RESID 674 (V): CA 61.370 61.370 62.434 -1.064 RESID 674 (V): CB 31.994 31.994 32.587 -0.593 RESID 674 (V): H 8.003 8.003 8.242 -0.239 RESID 675 (R): N 124.866 124.866 125.912 -1.046 RESID 675 (R): HA 4.057 4.057 4.684 -0.627 RESID 675 (R): C 174.922 174.922 175.024 -0.102 RESID 675 (R): CA 55.184 55.184 55.052 0.132 RESID 675 (R): CB 30.316 30.316 32.544 -2.228 RESID 675 (R): H 8.266 8.266 8.410 -0.144 RESID 676 (K): N 123.517 123.517 121.553 1.964 RESID 676 (K): HA 4.265 4.265 4.452 -0.187 RESID 676 (K): C 174.625 174.625 176.768 -2.143 RESID 676 (K): CA 55.753 55.753 55.664 0.089 RESID 676 (K): CB 30.281 30.281 33.126 -2.845 RESID 676 (K): H 8.260 8.260 8.369 -0.109 N HA C CA CB H RESID 636 (C): 0.338 0.400 -1.610 -3.996 10.309 0.519 RESID 637 (P): ----- 0.105 -0.786 -1.415 -0.341 ----- RESID 638 (T): 4.236 0.281 0.020 -1.910 1.256 0.181 RESID 639 (N): 1.328 -0.110 -0.392 -0.741 -0.501 0.122 RESID 640 (G): -2.948 ----- -1.858 -1.309 ----- -0.286 RESID 641 (P): ----- -0.039 -0.436 -0.769 -0.721 ----- RESID 642 (K): -1.187 -0.247 -0.071 -1.637 -2.092 -0.082 RESID 643 (I): -4.077 -0.075 -1.165 -1.537 -0.843 -0.348 RESID 644 (P): ----- -0.128 -1.779 0.105 -0.962 ----- RESID 645 (S): 1.729 0.120 -0.979 -1.611 -0.019 -0.105 RESID 646 (I): -0.666 0.221 -2.605 -0.203 1.514 0.320 RESID 647 (A): 0.243 0.241 -2.510 -2.110 0.181 0.439 RESID 648 (T): -3.071 0.202 -1.922 -3.594 -0.368 0.009 RESID 649 (G): -0.842 ----- -2.503 -0.869 ----- 0.580 RESID 650 (M): -2.139 -0.131 -2.009 0.820 0.473 0.773 RESID 651 (V): -0.870 -0.106 -1.549 -1.255 -0.401 -0.777 RESID 652 (G): -1.300 ----- -2.134 -0.286 ----- 0.139 RESID 653 (A): -3.148 -0.269 -2.045 0.001 -0.798 0.259 RESID 654 (L): -3.116 0.075 -1.759 -0.900 -0.878 -0.473 RESID 655 (L): -0.821 0.007 -1.872 -0.413 -0.783 0.028 RESID 656 (L): -1.014 -0.010 -1.895 -0.242 -0.884 0.359 RESID 657 (L): -1.873 -0.027 -1.706 -0.659 -0.844 -0.047 RESID 658 (L): -0.712 0.001 -1.838 -0.565 -0.718 0.390 RESID 659 (V): -0.675 -0.154 -1.471 -0.060 -0.522 0.426 RESID 660 (V): -1.740 -0.139 -1.174 -0.215 -0.299 0.202 RESID 661 (A): -0.999 -0.131 -1.399 -0.226 -0.857 0.762 RESID 662 (L): -1.794 0.097 -1.118 -0.290 -0.633 0.507 RESID 663 (G): -0.339 ----- -1.759 -0.194 ----- 0.672 RESID 664 (I): -1.217 0.038 -0.473 -0.068 -0.839 0.672 RESID 665 (G): -0.658 ----- -1.852 -0.141 ----- 0.550 RESID 666 (L): -0.732 -0.015 -0.603 0.214 -0.567 0.844 RESID 667 (F): -1.534 -0.037 -0.986 -0.416 -0.725 0.030 RESID 668 (M): -1.067 0.037 -0.741 -1.566 -0.595 0.004 RESID 669 (R): 2.011 0.024 0.431 -0.843 -1.057 0.458 RESID 670 (R): -1.794 -0.283 1.847 2.280 -0.314 0.487 RESID 671 (R): -3.462 -0.143 0.167 0.537 -3.730 -0.618 RESID 672 (H): -5.257 0.071 -1.242 -1.083 -1.743 -0.330 RESID 673 (I): -4.862 -0.272 -0.539 1.194 -1.203 -0.590 RESID 674 (V): -2.766 -0.022 -1.240 -1.064 -0.593 -0.239 RESID 675 (R): -1.046 -0.627 -0.102 0.132 -2.228 -0.144 RESID 676 (K): 1.964 -0.187 -2.143 0.089 -2.845 -0.109 DATA CS_STAT_INFO N RMS: 2.260 ppm Count: 39 Average Difference: 1.257 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 48 Average Difference: 0.030 +/- 0.171 ppm DATA CS_STAT_INFO C RMS: 1.509 ppm Count: 42 Average Difference: 1.215 +/- 0.906 ppm DATA CS_STAT_INFO CA RMS: 1.280 ppm Count: 42 Average Difference: 0.668 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 2.095 ppm Count: 36 Average Difference: 0.449 +/- 2.076 ppm DATA CS_STAT_INFO HN RMS: 0.434 ppm Count: 39 Average Difference: -0.146 +/- 0.414 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.413 -1.596 RESID 635 (G): C 172.499 172.499 173.508 -1.009 RESID 635 (G): CA 44.269 44.269 44.492 -0.223 RESID 635 (G): H 8.390 8.390 8.332 0.058 RESID 636 (C): N 120.634 120.634 119.449 1.185 RESID 636 (C): HA 5.022 5.022 4.215 0.807 RESID 636 (C): C 172.181 172.181 174.575 -2.394 RESID 636 (C): CA 52.594 52.594 58.198 -5.604 RESID 636 (C): CB 39.488 39.488 27.918 11.570 RESID 636 (C): H 8.327 8.327 8.215 0.112 RESID 637 (P): HA 4.500 4.500 4.366 0.134 RESID 637 (P): C 176.215 176.215 176.560 -0.345 RESID 637 (P): CA 62.678 62.678 64.424 -1.746 RESID 637 (P): CB 31.342 31.342 32.139 -0.797 RESID 638 (T): N 113.690 113.690 111.432 2.258 RESID 638 (T): HA 4.305 4.305 4.480 -0.175 RESID 638 (T): C 173.495 173.495 173.001 0.494 RESID 638 (T): CA 60.998 60.998 61.727 -0.729 RESID 638 (T): CB 68.954 68.954 69.026 -0.072 RESID 638 (T): H 8.114 8.114 7.825 0.289 RESID 639 (N): N 120.695 120.695 120.936 -0.241 RESID 639 (N): HA 4.773 4.773 5.036 -0.263 RESID 639 (N): C 174.216 174.216 174.592 -0.376 RESID 639 (N): CA 52.357 52.357 52.925 -0.568 RESID 639 (N): CB 38.581 38.581 39.456 -0.875 RESID 639 (N): H 8.301 8.301 8.166 0.135 RESID 640 (G): N 108.827 108.827 108.319 0.508 RESID 640 (G): C 170.506 170.506 171.901 -1.395 RESID 640 (G): CA 43.855 43.855 44.854 -0.999 RESID 640 (G): H 8.111 8.111 8.300 -0.189 RESID 641 (P): HA 4.452 4.452 4.464 -0.012 RESID 641 (P): C 175.669 175.669 176.066 -0.397 RESID 641 (P): CA 62.075 62.075 62.866 -0.791 RESID 641 (P): CB 31.488 31.488 32.131 -0.643 RESID 642 (K): N 121.521 121.521 123.595 -2.074 RESID 642 (K): HA 4.326 4.326 4.575 -0.249 RESID 642 (K): C 175.106 175.106 175.680 -0.574 RESID 642 (K): CA 55.103 55.103 56.392 -1.289 RESID 642 (K): CB 32.370 32.370 34.619 -2.249 RESID 642 (K): H 8.417 8.417 8.309 0.108 RESID 643 (I): N 121.410 121.410 126.208 -4.798 RESID 643 (I): HA 4.335 4.335 4.478 -0.143 RESID 643 (I): C 173.587 173.587 174.740 -1.153 RESID 643 (I): CA 57.874 57.874 59.424 -1.550 RESID 643 (I): CB 37.618 37.618 38.051 -0.433 RESID 643 (I): H 8.069 8.069 8.449 -0.380 RESID 644 (P): HA 4.453 4.453 4.567 -0.114 RESID 644 (P): C 175.623 175.623 177.722 -2.099 RESID 644 (P): CA 62.459 62.459 62.425 0.034 RESID 644 (P): CB 31.508 31.508 32.379 -0.871 RESID 645 (S): N 115.445 115.445 114.036 1.409 RESID 645 (S): HA 4.374 4.374 4.276 0.098 RESID 645 (S): C 174.611 174.611 176.128 -1.517 RESID 645 (S): CA 58.566 58.566 60.530 -1.964 RESID 645 (S): CB 62.842 62.842 62.637 0.205 RESID 645 (S): H 8.267 8.267 8.508 -0.241 RESID 646 (I): N 120.612 120.612 121.406 -0.794 RESID 646 (I): HA 4.109 4.109 3.817 0.292 RESID 646 (I): C 174.703 174.703 176.992 -2.289 RESID 646 (I): CA 61.222 61.222 62.643 -1.421 RESID 646 (I): CB 37.660 37.660 36.969 0.691 RESID 646 (I): H 8.252 8.252 7.923 0.329 RESID 647 (A): N 123.224 123.224 123.549 -0.325 RESID 647 (A): HA 4.163 4.163 3.878 0.285 RESID 647 (A): C 176.526 176.526 179.125 -2.599 RESID 647 (A): CA 53.184 53.184 55.182 -1.998 RESID 647 (A): CB 18.249 18.249 18.037 0.212 RESID 647 (A): H 8.084 8.084 7.675 0.409 RESID 648 (T): N 111.699 111.699 114.598 -2.899 RESID 648 (T): HA 4.021 4.021 3.904 0.117 RESID 648 (T): C 175.018 175.018 177.056 -2.038 RESID 648 (T): CA 63.554 63.554 66.743 -3.188 RESID 648 (T): CB 68.098 68.098 68.163 -0.065 RESID 648 (T): H 7.757 7.757 7.744 0.013 RESID 649 (G): N 108.587 108.587 109.425 -0.838 RESID 649 (G): C 173.686 173.686 176.154 -2.468 RESID 649 (G): CA 45.944 45.944 46.771 -0.827 RESID 649 (G): H 8.423 8.423 7.879 0.544 RESID 650 (M): N 119.486 119.486 121.684 -2.198 RESID 650 (M): HA 4.135 4.135 4.257 -0.122 RESID 650 (M): C 176.632 176.632 178.630 -1.998 RESID 650 (M): CA 57.749 57.749 57.037 0.712 RESID 650 (M): CB 32.067 32.067 31.614 0.453 RESID 650 (M): H 8.332 8.332 7.559 0.773 RESID 651 (V): N 118.009 118.009 118.805 -0.796 RESID 651 (V): HA 3.540 3.540 3.643 -0.103 RESID 651 (V): C 176.672 176.672 178.235 -1.563 RESID 651 (V): CA 66.279 66.279 67.528 -1.249 RESID 651 (V): CB 30.298 30.298 30.695 -0.397 RESID 651 (V): H 8.038 8.038 8.829 -0.791 RESID 652 (G): N 105.785 105.785 106.968 -1.183 RESID 652 (G): C 173.359 173.359 175.480 -2.121 RESID 652 (G): CA 46.988 46.988 47.252 -0.264 RESID 652 (G): H 8.157 8.157 8.017 0.140 RESID 653 (A): N 121.803 121.803 125.032 -3.229 RESID 653 (A): HA 3.927 3.927 4.201 -0.274 RESID 653 (A): C 177.608 177.608 179.614 -2.006 RESID 653 (A): CA 54.647 54.647 54.645 0.002 RESID 653 (A): CB 17.557 17.557 18.346 -0.789 RESID 653 (A): H 8.050 8.050 7.819 0.231 RESID 654 (L): N 116.652 116.652 119.780 -3.128 RESID 654 (L): HA 3.952 3.952 3.867 0.085 RESID 654 (L): C 177.361 177.361 179.145 -1.784 RESID 654 (L): CA 57.262 57.262 58.193 -0.931 RESID 654 (L): CB 40.903 40.903 41.775 -0.872 RESID 654 (L): H 7.919 7.919 8.430 -0.511 RESID 655 (L): N 117.910 117.910 118.642 -0.732 RESID 655 (L): HA 3.937 3.937 3.932 0.005 RESID 655 (L): C 177.353 177.353 179.194 -1.841 RESID 655 (L): CA 57.515 57.515 57.904 -0.389 RESID 655 (L): CB 40.810 40.810 41.593 -0.783 RESID 655 (L): H 8.189 8.189 8.055 0.134 RESID 656 (L): N 118.140 118.140 119.240 -1.100 RESID 656 (L): HA 3.909 3.909 3.913 -0.004 RESID 656 (L): C 177.304 177.304 179.223 -1.919 RESID 656 (L): CA 57.497 57.497 57.788 -0.291 RESID 656 (L): CB 40.761 40.761 41.643 -0.882 RESID 656 (L): H 8.022 8.022 7.641 0.381 RESID 657 (L): N 118.079 118.079 119.864 -1.785 RESID 657 (L): HA 3.838 3.838 3.865 -0.027 RESID 657 (L): C 177.304 177.304 179.027 -1.723 RESID 657 (L): CA 57.576 57.576 58.184 -0.608 RESID 657 (L): CB 40.796 40.796 41.619 -0.823 RESID 657 (L): H 8.073 8.073 8.212 -0.139 RESID 658 (L): N 118.238 118.238 119.082 -0.844 RESID 658 (L): HA 3.923 3.923 3.905 0.018 RESID 658 (L): C 177.353 177.353 179.165 -1.812 RESID 658 (L): CA 57.509 57.509 58.027 -0.518 RESID 658 (L): CB 40.889 40.889 41.625 -0.736 RESID 658 (L): H 8.148 8.148 7.741 0.407 RESID 659 (V): N 117.951 117.951 118.664 -0.713 RESID 659 (V): HA 3.504 3.504 3.681 -0.177 RESID 659 (V): C 176.888 176.888 178.089 -1.201 RESID 659 (V): CA 66.492 66.492 66.085 0.407 RESID 659 (V): CB 30.372 30.372 30.862 -0.490 RESID 659 (V): H 8.150 8.150 7.740 0.410 RESID 660 (V): N 119.240 119.240 120.336 -1.096 RESID 660 (V): HA 3.489 3.489 3.537 -0.048 RESID 660 (V): C 176.494 176.494 177.524 -1.030 RESID 660 (V): CA 66.350 66.350 67.055 -0.704 RESID 660 (V): CB 30.390 30.390 31.190 -0.800 RESID 660 (V): H 8.220 8.220 7.927 0.293 RESID 661 (A): N 121.414 121.414 122.679 -1.265 RESID 661 (A): HA 3.892 3.892 4.012 -0.120 RESID 661 (A): C 178.419 178.419 179.587 -1.168 RESID 661 (A): CA 55.095 55.095 55.361 -0.266 RESID 661 (A): CB 17.299 17.299 18.164 -0.865 RESID 661 (A): H 8.562 8.562 7.821 0.741 RESID 662 (L): N 117.019 117.019 118.916 -1.897 RESID 662 (L): HA 3.977 3.977 3.868 0.109 RESID 662 (L): C 178.078 178.078 179.232 -1.154 RESID 662 (L): CA 57.316 57.316 57.720 -0.404 RESID 662 (L): CB 41.039 41.039 41.671 -0.632 RESID 662 (L): H 8.460 8.460 7.957 0.503 RESID 663 (G): N 106.924 106.924 107.166 -0.242 RESID 663 (G): C 174.372 174.372 176.152 -1.780 RESID 663 (G): CA 47.099 47.099 47.264 -0.165 RESID 663 (G): H 8.683 8.683 7.911 0.772 RESID 664 (I): N 121.523 121.523 122.786 -1.263 RESID 664 (I): HA 3.699 3.699 3.679 0.020 RESID 664 (I): C 177.614 177.614 178.102 -0.488 RESID 664 (I): CA 65.035 65.035 65.045 -0.010 RESID 664 (I): CB 36.832 36.832 37.685 -0.853 RESID 664 (I): H 8.750 8.750 8.073 0.677 RESID 665 (G): N 107.803 107.803 108.445 -0.642 RESID 665 (G): C 174.402 174.402 176.166 -1.764 RESID 665 (G): CA 47.209 47.209 47.372 -0.163 RESID 665 (G): H 8.689 8.689 8.279 0.410 RESID 666 (L): N 121.365 121.365 122.039 -0.674 RESID 666 (L): HA 4.035 4.035 4.061 -0.026 RESID 666 (L): C 178.291 178.291 178.937 -0.646 RESID 666 (L): CA 57.331 57.331 57.071 0.260 RESID 666 (L): CB 41.220 41.220 41.799 -0.579 RESID 666 (L): H 8.744 8.744 7.915 0.829 RESID 667 (F): N 119.838 119.838 121.267 -1.429 RESID 667 (F): HA 4.091 4.091 4.161 -0.070 RESID 667 (F): C 176.965 176.965 176.832 0.133 RESID 667 (F): CA 61.031 61.031 61.514 -0.483 RESID 667 (F): CB 38.761 38.761 39.438 -0.677 RESID 667 (F): H 8.454 8.454 8.446 0.008 RESID 668 (M): N 116.868 116.868 116.512 0.356 RESID 668 (M): HA 4.035 4.035 3.963 0.072 RESID 668 (M): C 177.678 177.678 178.472 -0.794 RESID 668 (M): CA 57.405 57.405 59.099 -1.694 RESID 668 (M): CB 31.739 31.739 32.689 -0.950 RESID 668 (M): H 8.701 8.701 8.383 0.318 RESID 669 (R): N 118.600 118.600 116.396 2.204 RESID 669 (R): HA 4.135 4.135 4.065 0.070 RESID 669 (R): C 177.120 177.120 177.071 0.049 RESID 669 (R): CA 57.252 57.252 57.403 -0.151 RESID 669 (R): CB 29.504 29.504 30.543 -1.039 RESID 669 (R): H 8.044 8.044 7.645 0.399 RESID 670 (R): N 118.124 118.124 116.106 2.018 RESID 670 (R): HA 4.125 4.125 3.936 0.189 RESID 670 (R): C 176.240 176.240 174.830 1.410 RESID 670 (R): CA 56.738 56.738 56.643 0.095 RESID 670 (R): CB 29.467 29.467 27.530 1.937 RESID 670 (R): H 7.864 7.864 7.744 0.120 RESID 671 (R): N 117.904 117.904 120.342 -2.438 RESID 671 (R): HA 4.086 4.086 4.317 -0.231 RESID 671 (R): C 175.233 175.233 174.775 0.458 RESID 671 (R): CA 55.731 55.731 55.793 -0.062 RESID 671 (R): CB 29.494 29.494 30.183 -0.689 RESID 671 (R): H 7.677 7.677 7.498 0.179 RESID 672 (H): N 117.048 117.048 122.758 -5.710 RESID 672 (H): HA 4.603 4.603 4.753 -0.150 RESID 672 (H): C 173.634 173.634 175.057 -1.423 RESID 672 (H): CA 54.841 54.841 55.203 -0.362 RESID 672 (H): CB 28.186 28.186 32.519 -4.333 RESID 672 (H): H 7.920 7.920 8.443 -0.523 RESID 673 (I): N 120.795 120.795 124.377 -3.582 RESID 673 (I): HA 4.074 4.074 4.184 -0.110 RESID 673 (I): C 174.922 174.922 175.522 -0.600 RESID 673 (I): CA 60.777 60.777 61.868 -1.091 RESID 673 (I): CB 37.836 37.836 38.227 -0.391 RESID 673 (I): H 7.900 7.900 8.690 -0.790 RESID 674 (V): N 122.867 122.867 125.601 -2.734 RESID 674 (V): HA 4.081 4.081 4.119 -0.038 RESID 674 (V): C 174.876 174.876 176.080 -1.204 RESID 674 (V): CA 61.370 61.370 62.608 -1.238 RESID 674 (V): CB 31.994 31.994 32.329 -0.335 RESID 674 (V): H 8.003 8.003 8.685 -0.682 RESID 675 (R): N 124.866 124.866 123.432 1.434 RESID 675 (R): HA 4.057 4.057 4.258 -0.201 RESID 675 (R): C 174.922 174.922 175.702 -0.780 RESID 675 (R): CA 55.184 55.184 56.693 -1.509 RESID 675 (R): CB 30.316 30.316 30.856 -0.540 RESID 675 (R): H 8.266 8.266 8.040 0.226 RESID 676 (K): N 123.517 123.517 126.039 -2.522 RESID 676 (K): HA 4.265 4.265 4.469 -0.204 RESID 676 (K): C 174.625 174.625 175.903 -1.278 RESID 676 (K): CA 55.753 55.753 55.019 0.734 RESID 676 (K): CB 30.281 30.281 34.228 -3.947 RESID 676 (K): H 8.260 8.260 8.279 -0.019 N HA C CA CB H RESID 636 (C): 1.185 0.807 -2.394 -5.604 11.570 0.112 RESID 637 (P): ----- 0.134 -0.345 -1.746 -0.797 ----- RESID 638 (T): 2.258 -0.175 0.494 -0.729 -0.072 0.289 RESID 639 (N): -0.241 -0.263 -0.376 -0.568 -0.875 0.135 RESID 640 (G): 0.508 ----- -1.395 -0.999 ----- -0.189 RESID 641 (P): ----- -0.012 -0.397 -0.791 -0.643 ----- RESID 642 (K): -2.074 -0.249 -0.574 -1.289 -2.249 0.108 RESID 643 (I): -4.798 -0.143 -1.153 -1.550 -0.433 -0.380 RESID 644 (P): ----- -0.114 -2.099 0.034 -0.871 ----- RESID 645 (S): 1.409 0.098 -1.517 -1.964 0.205 -0.241 RESID 646 (I): -0.794 0.292 -2.289 -1.421 0.691 0.329 RESID 647 (A): -0.325 0.285 -2.599 -1.998 0.212 0.409 RESID 648 (T): -2.899 0.117 -2.038 -3.188 -0.065 0.013 RESID 649 (G): -0.838 ----- -2.468 -0.827 ----- 0.544 RESID 650 (M): -2.198 -0.122 -1.998 0.712 0.453 0.773 RESID 651 (V): -0.796 -0.103 -1.563 -1.249 -0.397 -0.791 RESID 652 (G): -1.183 ----- -2.121 -0.264 ----- 0.140 RESID 653 (A): -3.229 -0.274 -2.006 0.002 -0.789 0.231 RESID 654 (L): -3.128 0.085 -1.784 -0.931 -0.872 -0.511 RESID 655 (L): -0.732 0.005 -1.841 -0.389 -0.783 0.134 RESID 656 (L): -1.100 -0.004 -1.919 -0.291 -0.882 0.381 RESID 657 (L): -1.785 -0.027 -1.723 -0.608 -0.823 -0.139 RESID 658 (L): -0.844 0.018 -1.812 -0.518 -0.736 0.407 RESID 659 (V): -0.713 -0.177 -1.201 0.407 -0.490 0.410 RESID 660 (V): -1.096 -0.048 -1.030 -0.704 -0.800 0.293 RESID 661 (A): -1.265 -0.120 -1.168 -0.266 -0.865 0.741 RESID 662 (L): -1.897 0.109 -1.154 -0.404 -0.632 0.503 RESID 663 (G): -0.242 ----- -1.780 -0.165 ----- 0.772 RESID 664 (I): -1.263 0.020 -0.488 -0.010 -0.853 0.677 RESID 665 (G): -0.642 ----- -1.764 -0.163 ----- 0.410 RESID 666 (L): -0.674 -0.026 -0.646 0.260 -0.579 0.829 RESID 667 (F): -1.429 -0.070 0.133 -0.483 -0.677 0.008 RESID 668 (M): 0.356 0.072 -0.794 -1.694 -0.950 0.318 RESID 669 (R): 2.204 0.070 0.049 -0.151 -1.039 0.399 RESID 670 (R): 2.018 0.189 1.410 0.095 1.937 0.120 RESID 671 (R): -2.438 -0.231 0.458 -0.062 -0.689 0.179 RESID 672 (H): -5.710 -0.150 -1.423 -0.362 -4.333 -0.523 RESID 673 (I): -3.582 -0.110 -0.600 -1.091 -0.391 -0.790 RESID 674 (V): -2.734 -0.038 -1.204 -1.238 -0.335 -0.682 RESID 675 (R): 1.434 -0.201 -0.780 -1.509 -0.540 0.226 RESID 676 (K): -2.522 -0.204 -1.278 0.734 -3.947 -0.019 DATA CS_STAT_INFO N RMS: 2.082 ppm Count: 39 Average Difference: 1.113 +/- 1.783 ppm DATA CS_STAT_INFO HA RMS: 0.187 ppm Count: 48 Average Difference: -0.010 +/- 0.189 ppm DATA CS_STAT_INFO C RMS: 1.484 ppm Count: 42 Average Difference: 1.195 +/- 0.891 ppm DATA CS_STAT_INFO CA RMS: 1.340 ppm Count: 42 Average Difference: 0.791 +/- 1.096 ppm DATA CS_STAT_INFO CB RMS: 2.305 ppm Count: 36 Average Difference: 0.370 +/- 2.307 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 39 Average Difference: -0.146 +/- 0.420 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.949 -2.132 RESID 635 (G): C 172.499 172.499 173.732 -1.233 RESID 635 (G): CA 44.269 44.269 44.214 0.055 RESID 635 (G): H 8.390 8.390 8.839 -0.449 RESID 636 (C): N 120.634 120.634 120.976 -0.342 RESID 636 (C): HA 5.022 5.022 4.277 0.745 RESID 636 (C): C 172.181 172.181 174.600 -2.419 RESID 636 (C): CA 52.594 52.594 58.257 -5.663 RESID 636 (C): CB 39.488 39.488 28.502 10.986 RESID 636 (C): H 8.327 8.327 8.207 0.120 RESID 637 (P): HA 4.500 4.500 4.479 0.021 RESID 637 (P): C 176.215 176.215 176.313 -0.098 RESID 637 (P): CA 62.678 62.678 64.541 -1.863 RESID 637 (P): CB 31.342 31.342 32.093 -0.751 RESID 638 (T): N 113.690 113.690 111.303 2.387 RESID 638 (T): HA 4.305 4.305 4.403 -0.098 RESID 638 (T): C 173.495 173.495 172.980 0.515 RESID 638 (T): CA 60.998 60.998 61.720 -0.722 RESID 638 (T): CB 68.954 68.954 68.972 -0.018 RESID 638 (T): H 8.114 8.114 7.699 0.415 RESID 639 (N): N 120.695 120.695 123.588 -2.893 RESID 639 (N): HA 4.773 4.773 4.967 -0.194 RESID 639 (N): C 174.216 174.216 174.955 -0.739 RESID 639 (N): CA 52.357 52.357 53.426 -1.069 RESID 639 (N): CB 38.581 38.581 39.044 -0.463 RESID 639 (N): H 8.301 8.301 8.817 -0.516 RESID 640 (G): N 108.827 108.827 111.455 -2.628 RESID 640 (G): C 170.506 170.506 172.245 -1.739 RESID 640 (G): CA 43.855 43.855 44.792 -0.937 RESID 640 (G): H 8.111 8.111 8.400 -0.289 RESID 641 (P): HA 4.452 4.452 4.609 -0.157 RESID 641 (P): C 175.669 175.669 176.023 -0.354 RESID 641 (P): CA 62.075 62.075 62.805 -0.730 RESID 641 (P): CB 31.488 31.488 32.364 -0.876 RESID 642 (K): N 121.521 121.521 123.228 -1.707 RESID 642 (K): HA 4.326 4.326 4.508 -0.182 RESID 642 (K): C 175.106 175.106 175.220 -0.114 RESID 642 (K): CA 55.103 55.103 56.080 -0.977 RESID 642 (K): CB 32.370 32.370 34.723 -2.353 RESID 642 (K): H 8.417 8.417 8.206 0.211 RESID 643 (I): N 121.410 121.410 125.842 -4.432 RESID 643 (I): HA 4.335 4.335 4.458 -0.123 RESID 643 (I): C 173.587 173.587 174.631 -1.044 RESID 643 (I): CA 57.874 57.874 59.700 -1.826 RESID 643 (I): CB 37.618 37.618 37.731 -0.113 RESID 643 (I): H 8.069 8.069 8.458 -0.389 RESID 644 (P): HA 4.453 4.453 4.563 -0.110 RESID 644 (P): C 175.623 175.623 177.680 -2.057 RESID 644 (P): CA 62.459 62.459 62.409 0.050 RESID 644 (P): CB 31.508 31.508 32.393 -0.885 RESID 645 (S): N 115.445 115.445 113.914 1.531 RESID 645 (S): HA 4.374 4.374 4.276 0.098 RESID 645 (S): C 174.611 174.611 176.093 -1.482 RESID 645 (S): CA 58.566 58.566 60.667 -2.102 RESID 645 (S): CB 62.842 62.842 62.699 0.143 RESID 645 (S): H 8.267 8.267 8.540 -0.273 RESID 646 (I): N 120.612 120.612 121.922 -1.310 RESID 646 (I): HA 4.109 4.109 3.834 0.275 RESID 646 (I): C 174.703 174.703 176.928 -2.225 RESID 646 (I): CA 61.222 61.222 62.622 -1.400 RESID 646 (I): CB 37.660 37.660 37.044 0.617 RESID 646 (I): H 8.252 8.252 7.894 0.358 RESID 647 (A): N 123.224 123.224 123.270 -0.046 RESID 647 (A): HA 4.163 4.163 3.858 0.305 RESID 647 (A): C 176.526 176.526 179.212 -2.686 RESID 647 (A): CA 53.184 53.184 55.307 -2.123 RESID 647 (A): CB 18.249 18.249 18.033 0.216 RESID 647 (A): H 8.084 8.084 7.621 0.463 RESID 648 (T): N 111.699 111.699 114.213 -2.514 RESID 648 (T): HA 4.021 4.021 3.873 0.148 RESID 648 (T): C 175.018 175.018 176.937 -1.919 RESID 648 (T): CA 63.554 63.554 67.270 -3.716 RESID 648 (T): CB 68.098 68.098 68.347 -0.249 RESID 648 (T): H 7.757 7.757 7.733 0.024 RESID 649 (G): N 108.587 108.587 109.721 -1.134 RESID 649 (G): C 173.686 173.686 176.305 -2.619 RESID 649 (G): CA 45.944 45.944 46.810 -0.867 RESID 649 (G): H 8.423 8.423 7.887 0.536 RESID 650 (M): N 119.486 119.486 121.684 -2.198 RESID 650 (M): HA 4.135 4.135 4.278 -0.143 RESID 650 (M): C 176.632 176.632 178.614 -1.982 RESID 650 (M): CA 57.749 57.749 56.939 0.810 RESID 650 (M): CB 32.067 32.067 31.605 0.462 RESID 650 (M): H 8.332 8.332 7.556 0.776 RESID 651 (V): N 118.009 118.009 118.865 -0.856 RESID 651 (V): HA 3.540 3.540 3.645 -0.105 RESID 651 (V): C 176.672 176.672 178.264 -1.592 RESID 651 (V): CA 66.279 66.279 67.529 -1.250 RESID 651 (V): CB 30.298 30.298 30.719 -0.421 RESID 651 (V): H 8.038 8.038 8.883 -0.846 RESID 652 (G): N 105.785 105.785 106.953 -1.168 RESID 652 (G): C 173.359 173.359 175.450 -2.091 RESID 652 (G): CA 46.988 46.988 47.240 -0.252 RESID 652 (G): H 8.157 8.157 8.033 0.124 RESID 653 (A): N 121.803 121.803 125.021 -3.218 RESID 653 (A): HA 3.927 3.927 4.203 -0.276 RESID 653 (A): C 177.608 177.608 179.614 -2.006 RESID 653 (A): CA 54.647 54.647 54.643 0.004 RESID 653 (A): CB 17.557 17.557 18.340 -0.783 RESID 653 (A): H 8.050 8.050 7.790 0.260 RESID 654 (L): N 116.652 116.652 119.770 -3.118 RESID 654 (L): HA 3.952 3.952 3.866 0.086 RESID 654 (L): C 177.361 177.361 179.149 -1.788 RESID 654 (L): CA 57.262 57.262 58.193 -0.930 RESID 654 (L): CB 40.903 40.903 41.763 -0.860 RESID 654 (L): H 7.919 7.919 8.445 -0.526 RESID 655 (L): N 117.910 117.910 118.660 -0.750 RESID 655 (L): HA 3.937 3.937 3.932 0.005 RESID 655 (L): C 177.353 177.353 179.159 -1.806 RESID 655 (L): CA 57.515 57.515 57.884 -0.369 RESID 655 (L): CB 40.810 40.810 41.604 -0.794 RESID 655 (L): H 8.189 8.189 7.966 0.223 RESID 656 (L): N 118.140 118.140 119.310 -1.170 RESID 656 (L): HA 3.909 3.909 3.901 0.008 RESID 656 (L): C 177.304 177.304 179.233 -1.929 RESID 656 (L): CA 57.497 57.497 57.859 -0.362 RESID 656 (L): CB 40.761 40.761 41.638 -0.877 RESID 656 (L): H 8.022 8.022 7.639 0.383 RESID 657 (L): N 118.079 118.079 119.721 -1.642 RESID 657 (L): HA 3.838 3.838 3.864 -0.026 RESID 657 (L): C 177.304 177.304 178.995 -1.691 RESID 657 (L): CA 57.576 57.576 58.161 -0.585 RESID 657 (L): CB 40.796 40.796 41.596 -0.800 RESID 657 (L): H 8.073 8.073 8.293 -0.220 RESID 658 (L): N 118.238 118.238 119.050 -0.812 RESID 658 (L): HA 3.923 3.923 3.889 0.034 RESID 658 (L): C 177.353 177.353 179.128 -1.775 RESID 658 (L): CA 57.509 57.509 58.212 -0.703 RESID 658 (L): CB 40.889 40.889 41.724 -0.835 RESID 658 (L): H 8.148 8.148 7.711 0.437 RESID 659 (V): N 117.951 117.951 118.490 -0.539 RESID 659 (V): HA 3.504 3.504 3.566 -0.062 RESID 659 (V): C 176.888 176.888 177.997 -1.109 RESID 659 (V): CA 66.492 66.492 66.711 -0.219 RESID 659 (V): CB 30.372 30.372 31.481 -1.109 RESID 659 (V): H 8.150 8.150 7.718 0.432 RESID 660 (V): N 119.240 119.240 120.211 -0.971 RESID 660 (V): HA 3.489 3.489 3.519 -0.030 RESID 660 (V): C 176.494 176.494 177.509 -1.015 RESID 660 (V): CA 66.350 66.350 66.859 -0.509 RESID 660 (V): CB 30.390 30.390 31.352 -0.962 RESID 660 (V): H 8.220 8.220 7.873 0.347 RESID 661 (A): N 121.414 121.414 122.575 -1.161 RESID 661 (A): HA 3.892 3.892 3.931 -0.039 RESID 661 (A): C 178.419 178.419 179.563 -1.144 RESID 661 (A): CA 55.095 55.095 55.381 -0.286 RESID 661 (A): CB 17.299 17.299 18.288 -0.989 RESID 661 (A): H 8.562 8.562 7.939 0.623 RESID 662 (L): N 117.019 117.019 118.810 -1.791 RESID 662 (L): HA 3.977 3.977 3.859 0.118 RESID 662 (L): C 178.078 178.078 179.295 -1.217 RESID 662 (L): CA 57.316 57.316 57.760 -0.444 RESID 662 (L): CB 41.039 41.039 41.648 -0.609 RESID 662 (L): H 8.460 8.460 7.962 0.498 RESID 663 (G): N 106.924 106.924 107.183 -0.259 RESID 663 (G): C 174.372 174.372 176.212 -1.840 RESID 663 (G): CA 47.099 47.099 47.101 -0.002 RESID 663 (G): H 8.683 8.683 7.850 0.833 RESID 664 (I): N 121.523 121.523 122.539 -1.016 RESID 664 (I): HA 3.699 3.699 3.684 0.015 RESID 664 (I): C 177.614 177.614 178.112 -0.498 RESID 664 (I): CA 65.035 65.035 64.723 0.312 RESID 664 (I): CB 36.832 36.832 37.657 -0.825 RESID 664 (I): H 8.750 8.750 8.493 0.257 RESID 665 (G): N 107.803 107.803 108.783 -0.980 RESID 665 (G): C 174.402 174.402 176.099 -1.697 RESID 665 (G): CA 47.209 47.209 47.300 -0.091 RESID 665 (G): H 8.689 8.689 8.459 0.230 RESID 666 (L): N 121.365 121.365 122.153 -0.788 RESID 666 (L): HA 4.035 4.035 4.027 0.008 RESID 666 (L): C 178.291 178.291 178.927 -0.636 RESID 666 (L): CA 57.331 57.331 57.212 0.119 RESID 666 (L): CB 41.220 41.220 41.825 -0.605 RESID 666 (L): H 8.744 8.744 7.788 0.956 RESID 667 (F): N 119.838 119.838 120.749 -0.911 RESID 667 (F): HA 4.091 4.091 4.204 -0.113 RESID 667 (F): C 176.965 176.965 177.682 -0.717 RESID 667 (F): CA 61.031 61.031 61.193 -0.162 RESID 667 (F): CB 38.761 38.761 39.704 -0.943 RESID 667 (F): H 8.454 8.454 7.887 0.567 RESID 668 (M): N 116.868 116.868 117.813 -0.945 RESID 668 (M): HA 4.035 4.035 3.980 0.055 RESID 668 (M): C 177.678 177.678 177.743 -0.065 RESID 668 (M): CA 57.405 57.405 58.504 -1.099 RESID 668 (M): CB 31.739 31.739 32.299 -0.560 RESID 668 (M): H 8.701 8.701 8.661 0.040 RESID 669 (R): N 118.600 118.600 116.479 2.121 RESID 669 (R): HA 4.135 4.135 4.082 0.053 RESID 669 (R): C 177.120 177.120 176.744 0.376 RESID 669 (R): CA 57.252 57.252 57.545 -0.293 RESID 669 (R): CB 29.504 29.504 30.435 -0.931 RESID 669 (R): H 8.044 8.044 7.742 0.302 RESID 670 (R): N 118.124 118.124 117.385 0.739 RESID 670 (R): HA 4.125 4.125 3.841 0.284 RESID 670 (R): C 176.240 176.240 174.693 1.547 RESID 670 (R): CA 56.738 56.738 56.735 0.003 RESID 670 (R): CB 29.467 29.467 28.839 0.628 RESID 670 (R): H 7.864 7.864 7.655 0.209 RESID 671 (R): N 117.904 117.904 118.235 -0.331 RESID 671 (R): HA 4.086 4.086 4.347 -0.261 RESID 671 (R): C 175.233 175.233 175.187 0.046 RESID 671 (R): CA 55.731 55.731 54.999 0.732 RESID 671 (R): CB 29.494 29.494 32.051 -2.557 RESID 671 (R): H 7.677 7.677 8.071 -0.394 RESID 672 (H): N 117.048 117.048 121.383 -4.335 RESID 672 (H): HA 4.603 4.603 4.759 -0.156 RESID 672 (H): C 173.634 173.634 175.471 -1.837 RESID 672 (H): CA 54.841 54.841 54.523 0.318 RESID 672 (H): CB 28.186 28.186 30.858 -2.672 RESID 672 (H): H 7.920 7.920 8.139 -0.219 RESID 673 (I): N 120.795 120.795 122.820 -2.025 RESID 673 (I): HA 4.074 4.074 4.400 -0.326 RESID 673 (I): C 174.922 174.922 175.425 -0.503 RESID 673 (I): CA 60.777 60.777 60.963 -0.186 RESID 673 (I): CB 37.836 37.836 39.572 -1.736 RESID 673 (I): H 7.900 7.900 8.375 -0.475 RESID 674 (V): N 122.867 122.867 126.399 -3.532 RESID 674 (V): HA 4.081 4.081 4.306 -0.225 RESID 674 (V): C 174.876 174.876 175.536 -0.660 RESID 674 (V): CA 61.370 61.370 61.522 -0.152 RESID 674 (V): CB 31.994 31.994 33.052 -1.058 RESID 674 (V): H 8.003 8.003 8.353 -0.350 RESID 675 (R): N 124.866 124.866 125.479 -0.613 RESID 675 (R): HA 4.057 4.057 4.459 -0.402 RESID 675 (R): C 174.922 174.922 176.075 -1.153 RESID 675 (R): CA 55.184 55.184 55.731 -0.547 RESID 675 (R): CB 30.316 30.316 30.890 -0.574 RESID 675 (R): H 8.266 8.266 8.386 -0.120 RESID 676 (K): N 123.517 123.517 124.607 -1.090 RESID 676 (K): HA 4.265 4.265 4.334 -0.069 RESID 676 (K): C 174.625 174.625 177.201 -2.576 RESID 676 (K): CA 55.753 55.753 56.228 -0.475 RESID 676 (K): CB 30.281 30.281 32.631 -2.350 RESID 676 (K): H 8.260 8.260 8.519 -0.259 N HA C CA CB H RESID 636 (C): -0.342 0.745 -2.419 -5.663 10.986 0.120 RESID 637 (P): ----- 0.021 -0.098 -1.863 -0.751 ----- RESID 638 (T): 2.387 -0.098 0.515 -0.722 -0.018 0.415 RESID 639 (N): -2.893 -0.194 -0.739 -1.069 -0.463 -0.516 RESID 640 (G): -2.628 ----- -1.739 -0.937 ----- -0.289 RESID 641 (P): ----- -0.157 -0.354 -0.730 -0.876 ----- RESID 642 (K): -1.707 -0.182 -0.114 -0.977 -2.353 0.211 RESID 643 (I): -4.432 -0.123 -1.044 -1.826 -0.113 -0.389 RESID 644 (P): ----- -0.110 -2.057 0.050 -0.885 ----- RESID 645 (S): 1.531 0.098 -1.482 -2.102 0.143 -0.273 RESID 646 (I): -1.310 0.275 -2.225 -1.400 0.617 0.358 RESID 647 (A): -0.046 0.305 -2.686 -2.123 0.216 0.463 RESID 648 (T): -2.514 0.148 -1.919 -3.716 -0.249 0.024 RESID 649 (G): -1.134 ----- -2.619 -0.867 ----- 0.536 RESID 650 (M): -2.198 -0.143 -1.982 0.810 0.462 0.776 RESID 651 (V): -0.856 -0.105 -1.592 -1.250 -0.421 -0.846 RESID 652 (G): -1.168 ----- -2.091 -0.252 ----- 0.124 RESID 653 (A): -3.218 -0.276 -2.006 0.004 -0.783 0.260 RESID 654 (L): -3.118 0.086 -1.788 -0.930 -0.860 -0.526 RESID 655 (L): -0.750 0.005 -1.806 -0.369 -0.794 0.223 RESID 656 (L): -1.170 0.008 -1.929 -0.362 -0.877 0.383 RESID 657 (L): -1.642 -0.026 -1.691 -0.585 -0.800 -0.220 RESID 658 (L): -0.812 0.034 -1.775 -0.703 -0.835 0.437 RESID 659 (V): -0.539 -0.062 -1.109 -0.219 -1.109 0.432 RESID 660 (V): -0.971 -0.030 -1.015 -0.509 -0.962 0.347 RESID 661 (A): -1.161 -0.039 -1.144 -0.286 -0.989 0.623 RESID 662 (L): -1.791 0.118 -1.217 -0.444 -0.609 0.498 RESID 663 (G): -0.259 ----- -1.840 -0.002 ----- 0.833 RESID 664 (I): -1.016 0.015 -0.498 0.312 -0.825 0.257 RESID 665 (G): -0.980 ----- -1.697 -0.091 ----- 0.230 RESID 666 (L): -0.788 0.008 -0.636 0.119 -0.605 0.956 RESID 667 (F): -0.911 -0.113 -0.717 -0.162 -0.943 0.567 RESID 668 (M): -0.945 0.055 -0.065 -1.099 -0.560 0.040 RESID 669 (R): 2.121 0.053 0.376 -0.293 -0.931 0.302 RESID 670 (R): 0.739 0.284 1.547 0.003 0.628 0.209 RESID 671 (R): -0.331 -0.261 0.046 0.732 -2.557 -0.394 RESID 672 (H): -4.335 -0.156 -1.837 0.318 -2.672 -0.219 RESID 673 (I): -2.025 -0.326 -0.503 -0.186 -1.736 -0.475 RESID 674 (V): -3.532 -0.225 -0.660 -0.152 -1.058 -0.350 RESID 675 (R): -0.613 -0.402 -1.153 -0.547 -0.574 -0.120 RESID 676 (K): -1.090 -0.069 -2.576 -0.475 -2.350 -0.259 DATA CS_STAT_INFO N RMS: 1.924 ppm Count: 39 Average Difference: 1.246 +/- 1.486 ppm DATA CS_STAT_INFO HA RMS: 0.199 ppm Count: 48 Average Difference: -0.008 +/- 0.201 ppm DATA CS_STAT_INFO C RMS: 1.541 ppm Count: 42 Average Difference: 1.228 +/- 0.942 ppm DATA CS_STAT_INFO CA RMS: 1.344 ppm Count: 42 Average Difference: 0.726 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 2.136 ppm Count: 36 Average Difference: 0.458 +/- 2.116 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 39 Average Difference: -0.110 +/- 0.430 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.584 -1.767 RESID 635 (G): C 172.499 172.499 174.087 -1.588 RESID 635 (G): CA 44.269 44.269 44.522 -0.253 RESID 635 (G): H 8.390 8.390 8.723 -0.333 RESID 636 (C): N 120.634 120.634 120.888 -0.254 RESID 636 (C): HA 5.022 5.022 4.372 0.650 RESID 636 (C): C 172.181 172.181 174.296 -2.115 RESID 636 (C): CA 52.594 52.594 58.286 -5.692 RESID 636 (C): CB 39.488 39.488 27.571 11.917 RESID 636 (C): H 8.327 8.327 8.528 -0.201 RESID 637 (P): HA 4.500 4.500 4.394 0.106 RESID 637 (P): C 176.215 176.215 176.612 -0.397 RESID 637 (P): CA 62.678 62.678 64.033 -1.355 RESID 637 (P): CB 31.342 31.342 31.810 -0.468 RESID 638 (T): N 113.690 113.690 111.196 2.494 RESID 638 (T): HA 4.305 4.305 4.013 0.292 RESID 638 (T): C 173.495 173.495 173.747 -0.252 RESID 638 (T): CA 60.998 60.998 62.415 -1.417 RESID 638 (T): CB 68.954 68.954 67.014 1.940 RESID 638 (T): H 8.114 8.114 7.879 0.235 RESID 639 (N): N 120.695 120.695 117.833 2.862 RESID 639 (N): HA 4.773 4.773 4.532 0.241 RESID 639 (N): C 174.216 174.216 175.912 -1.696 RESID 639 (N): CA 52.357 52.357 54.661 -2.304 RESID 639 (N): CB 38.581 38.581 38.703 -0.122 RESID 639 (N): H 8.301 8.301 7.944 0.357 RESID 640 (G): N 108.827 108.827 107.535 1.292 RESID 640 (G): C 170.506 170.506 172.475 -1.969 RESID 640 (G): CA 43.855 43.855 44.338 -0.483 RESID 640 (G): H 8.111 8.111 8.342 -0.231 RESID 641 (P): HA 4.452 4.452 4.521 -0.069 RESID 641 (P): C 175.669 175.669 176.123 -0.454 RESID 641 (P): CA 62.075 62.075 62.699 -0.624 RESID 641 (P): CB 31.488 31.488 32.408 -0.920 RESID 642 (K): N 121.521 121.521 123.621 -2.100 RESID 642 (K): HA 4.326 4.326 4.611 -0.285 RESID 642 (K): C 175.106 175.106 175.826 -0.720 RESID 642 (K): CA 55.103 55.103 55.994 -0.891 RESID 642 (K): CB 32.370 32.370 34.589 -2.219 RESID 642 (K): H 8.417 8.417 8.353 0.064 RESID 643 (I): N 121.410 121.410 126.054 -4.644 RESID 643 (I): HA 4.335 4.335 4.480 -0.145 RESID 643 (I): C 173.587 173.587 174.775 -1.188 RESID 643 (I): CA 57.874 57.874 59.325 -1.451 RESID 643 (I): CB 37.618 37.618 38.041 -0.423 RESID 643 (I): H 8.069 8.069 8.430 -0.361 RESID 644 (P): HA 4.453 4.453 4.561 -0.108 RESID 644 (P): C 175.623 175.623 177.579 -1.956 RESID 644 (P): CA 62.459 62.459 62.360 0.099 RESID 644 (P): CB 31.508 31.508 32.403 -0.895 RESID 645 (S): N 115.445 115.445 113.983 1.462 RESID 645 (S): HA 4.374 4.374 4.253 0.121 RESID 645 (S): C 174.611 174.611 176.162 -1.551 RESID 645 (S): CA 58.566 58.566 60.605 -2.039 RESID 645 (S): CB 62.842 62.842 62.822 0.020 RESID 645 (S): H 8.267 8.267 8.504 -0.237 RESID 646 (I): N 120.612 120.612 122.039 -1.427 RESID 646 (I): HA 4.109 4.109 3.844 0.265 RESID 646 (I): C 174.703 174.703 176.893 -2.190 RESID 646 (I): CA 61.222 61.222 62.567 -1.345 RESID 646 (I): CB 37.660 37.660 37.037 0.623 RESID 646 (I): H 8.252 8.252 7.937 0.315 RESID 647 (A): N 123.224 123.224 123.084 0.140 RESID 647 (A): HA 4.163 4.163 3.882 0.281 RESID 647 (A): C 176.526 176.526 179.153 -2.627 RESID 647 (A): CA 53.184 53.184 55.154 -1.970 RESID 647 (A): CB 18.249 18.249 18.097 0.152 RESID 647 (A): H 8.084 8.084 7.625 0.459 RESID 648 (T): N 111.699 111.699 114.703 -3.004 RESID 648 (T): HA 4.021 4.021 3.920 0.101 RESID 648 (T): C 175.018 175.018 177.043 -2.025 RESID 648 (T): CA 63.554 63.554 66.697 -3.143 RESID 648 (T): CB 68.098 68.098 68.153 -0.055 RESID 648 (T): H 7.757 7.757 7.739 0.018 RESID 649 (G): N 108.587 108.587 109.380 -0.793 RESID 649 (G): C 173.686 173.686 176.118 -2.432 RESID 649 (G): CA 45.944 45.944 46.757 -0.812 RESID 649 (G): H 8.423 8.423 7.872 0.551 RESID 650 (M): N 119.486 119.486 121.605 -2.119 RESID 650 (M): HA 4.135 4.135 4.286 -0.151 RESID 650 (M): C 176.632 176.632 178.614 -1.982 RESID 650 (M): CA 57.749 57.749 56.913 0.835 RESID 650 (M): CB 32.067 32.067 31.643 0.424 RESID 650 (M): H 8.332 8.332 7.559 0.773 RESID 651 (V): N 118.009 118.009 118.862 -0.853 RESID 651 (V): HA 3.540 3.540 3.652 -0.112 RESID 651 (V): C 176.672 176.672 178.205 -1.533 RESID 651 (V): CA 66.279 66.279 67.510 -1.231 RESID 651 (V): CB 30.298 30.298 30.716 -0.418 RESID 651 (V): H 8.038 8.038 8.875 -0.837 RESID 652 (G): N 105.785 105.785 107.081 -1.296 RESID 652 (G): C 173.359 173.359 175.479 -2.120 RESID 652 (G): CA 46.988 46.988 47.303 -0.315 RESID 652 (G): H 8.157 8.157 8.029 0.128 RESID 653 (A): N 121.803 121.803 124.971 -3.168 RESID 653 (A): HA 3.927 3.927 4.199 -0.272 RESID 653 (A): C 177.608 177.608 179.606 -1.998 RESID 653 (A): CA 54.647 54.647 54.632 0.015 RESID 653 (A): CB 17.557 17.557 18.350 -0.793 RESID 653 (A): H 8.050 8.050 7.709 0.341 RESID 654 (L): N 116.652 116.652 119.765 -3.113 RESID 654 (L): HA 3.952 3.952 3.862 0.090 RESID 654 (L): C 177.361 177.361 179.155 -1.794 RESID 654 (L): CA 57.262 57.262 58.169 -0.907 RESID 654 (L): CB 40.903 40.903 41.752 -0.849 RESID 654 (L): H 7.919 7.919 8.450 -0.531 RESID 655 (L): N 117.910 117.910 118.592 -0.682 RESID 655 (L): HA 3.937 3.937 3.933 0.004 RESID 655 (L): C 177.353 177.353 179.218 -1.865 RESID 655 (L): CA 57.515 57.515 57.889 -0.374 RESID 655 (L): CB 40.810 40.810 41.600 -0.790 RESID 655 (L): H 8.189 8.189 8.158 0.031 RESID 656 (L): N 118.140 118.140 119.255 -1.115 RESID 656 (L): HA 3.909 3.909 3.914 -0.005 RESID 656 (L): C 177.304 177.304 179.202 -1.898 RESID 656 (L): CA 57.497 57.497 57.785 -0.288 RESID 656 (L): CB 40.761 40.761 41.653 -0.891 RESID 656 (L): H 8.022 8.022 7.634 0.388 RESID 657 (L): N 118.079 118.079 119.921 -1.842 RESID 657 (L): HA 3.838 3.838 3.866 -0.028 RESID 657 (L): C 177.304 177.304 179.022 -1.718 RESID 657 (L): CA 57.576 57.576 58.197 -0.621 RESID 657 (L): CB 40.796 40.796 41.621 -0.825 RESID 657 (L): H 8.073 8.073 8.227 -0.154 RESID 658 (L): N 118.238 118.238 119.034 -0.796 RESID 658 (L): HA 3.923 3.923 3.911 0.012 RESID 658 (L): C 177.353 177.353 179.176 -1.823 RESID 658 (L): CA 57.509 57.509 58.018 -0.509 RESID 658 (L): CB 40.889 40.889 41.641 -0.752 RESID 658 (L): H 8.148 8.148 7.747 0.401 RESID 659 (V): N 117.951 117.951 118.836 -0.885 RESID 659 (V): HA 3.504 3.504 3.694 -0.190 RESID 659 (V): C 176.888 176.888 178.160 -1.272 RESID 659 (V): CA 66.492 66.492 66.165 0.327 RESID 659 (V): CB 30.372 30.372 30.773 -0.401 RESID 659 (V): H 8.150 8.150 7.716 0.434 RESID 660 (V): N 119.240 119.240 120.804 -1.564 RESID 660 (V): HA 3.489 3.489 3.595 -0.106 RESID 660 (V): C 176.494 176.494 177.610 -1.116 RESID 660 (V): CA 66.350 66.350 66.602 -0.252 RESID 660 (V): CB 30.390 30.390 30.828 -0.438 RESID 660 (V): H 8.220 8.220 7.944 0.276 RESID 661 (A): N 121.414 121.414 122.446 -1.032 RESID 661 (A): HA 3.892 3.892 4.028 -0.136 RESID 661 (A): C 178.419 178.419 179.802 -1.383 RESID 661 (A): CA 55.095 55.095 55.328 -0.233 RESID 661 (A): CB 17.299 17.299 18.158 -0.859 RESID 661 (A): H 8.562 8.562 7.818 0.744 RESID 662 (L): N 117.019 117.019 118.851 -1.832 RESID 662 (L): HA 3.977 3.977 3.878 0.099 RESID 662 (L): C 178.078 178.078 179.215 -1.137 RESID 662 (L): CA 57.316 57.316 57.634 -0.318 RESID 662 (L): CB 41.039 41.039 41.673 -0.634 RESID 662 (L): H 8.460 8.460 7.944 0.516 RESID 663 (G): N 106.924 106.924 107.231 -0.307 RESID 663 (G): C 174.372 174.372 176.117 -1.745 RESID 663 (G): CA 47.099 47.099 47.282 -0.183 RESID 663 (G): H 8.683 8.683 7.985 0.698 RESID 664 (I): N 121.523 121.523 122.784 -1.261 RESID 664 (I): HA 3.699 3.699 3.658 0.041 RESID 664 (I): C 177.614 177.614 178.102 -0.488 RESID 664 (I): CA 65.035 65.035 65.121 -0.086 RESID 664 (I): CB 36.832 36.832 37.674 -0.842 RESID 664 (I): H 8.750 8.750 8.077 0.673 RESID 665 (G): N 107.803 107.803 108.391 -0.588 RESID 665 (G): C 174.402 174.402 176.270 -1.868 RESID 665 (G): CA 47.209 47.209 47.346 -0.137 RESID 665 (G): H 8.689 8.689 8.163 0.526 RESID 666 (L): N 121.365 121.365 122.141 -0.776 RESID 666 (L): HA 4.035 4.035 4.078 -0.043 RESID 666 (L): C 178.291 178.291 178.862 -0.571 RESID 666 (L): CA 57.331 57.331 57.130 0.201 RESID 666 (L): CB 41.220 41.220 41.803 -0.583 RESID 666 (L): H 8.744 8.744 7.897 0.847 RESID 667 (F): N 119.838 119.838 121.410 -1.572 RESID 667 (F): HA 4.091 4.091 4.138 -0.047 RESID 667 (F): C 176.965 176.965 177.737 -0.772 RESID 667 (F): CA 61.031 61.031 61.438 -0.407 RESID 667 (F): CB 38.761 38.761 39.502 -0.741 RESID 667 (F): H 8.454 8.454 8.449 0.005 RESID 668 (M): N 116.868 116.868 117.676 -0.808 RESID 668 (M): HA 4.035 4.035 3.952 0.083 RESID 668 (M): C 177.678 177.678 177.847 -0.169 RESID 668 (M): CA 57.405 57.405 58.698 -1.293 RESID 668 (M): CB 31.739 31.739 32.453 -0.714 RESID 668 (M): H 8.701 8.701 8.632 0.069 RESID 669 (R): N 118.600 118.600 115.665 2.935 RESID 669 (R): HA 4.135 4.135 4.081 0.054 RESID 669 (R): C 177.120 177.120 177.057 0.063 RESID 669 (R): CA 57.252 57.252 58.010 -0.758 RESID 669 (R): CB 29.504 29.504 30.519 -1.015 RESID 669 (R): H 8.044 8.044 7.604 0.440 RESID 670 (R): N 118.124 118.124 119.962 -1.838 RESID 670 (R): HA 4.125 4.125 4.403 -0.278 RESID 670 (R): C 176.240 176.240 174.544 1.696 RESID 670 (R): CA 56.738 56.738 55.439 1.299 RESID 670 (R): CB 29.467 29.467 30.367 -0.901 RESID 670 (R): H 7.864 7.864 7.346 0.518 RESID 671 (R): N 117.904 117.904 124.051 -6.147 RESID 671 (R): HA 4.086 4.086 4.301 -0.215 RESID 671 (R): C 175.233 175.233 175.631 -0.398 RESID 671 (R): CA 55.731 55.731 55.379 0.352 RESID 671 (R): CB 29.494 29.494 32.193 -2.699 RESID 671 (R): H 7.677 7.677 8.366 -0.689 RESID 672 (H): N 117.048 117.048 120.881 -3.833 RESID 672 (H): HA 4.603 4.603 4.669 -0.066 RESID 672 (H): C 173.634 173.634 174.862 -1.228 RESID 672 (H): CA 54.841 54.841 55.799 -0.958 RESID 672 (H): CB 28.186 28.186 30.641 -2.455 RESID 672 (H): H 7.920 7.920 8.298 -0.378 RESID 673 (I): N 120.795 120.795 119.443 1.352 RESID 673 (I): HA 4.074 4.074 4.377 -0.303 RESID 673 (I): C 174.922 174.922 174.854 0.068 RESID 673 (I): CA 60.777 60.777 59.832 0.945 RESID 673 (I): CB 37.836 37.836 39.708 -1.872 RESID 673 (I): H 7.900 7.900 8.293 -0.393 RESID 674 (V): N 122.867 122.867 122.870 -0.003 RESID 674 (V): HA 4.081 4.081 4.363 -0.282 RESID 674 (V): C 174.876 174.876 176.428 -1.552 RESID 674 (V): CA 61.370 61.370 61.563 -0.193 RESID 674 (V): CB 31.994 31.994 32.619 -0.625 RESID 674 (V): H 8.003 8.003 8.216 -0.213 RESID 675 (R): N 124.866 124.866 123.077 1.789 RESID 675 (R): HA 4.057 4.057 4.262 -0.205 RESID 675 (R): C 174.922 174.922 175.513 -0.591 RESID 675 (R): CA 55.184 55.184 56.625 -1.441 RESID 675 (R): CB 30.316 30.316 30.899 -0.583 RESID 675 (R): H 8.266 8.266 8.433 -0.167 RESID 676 (K): N 123.517 123.517 120.867 2.650 RESID 676 (K): HA 4.265 4.265 4.536 -0.271 RESID 676 (K): C 174.625 174.625 176.743 -2.118 RESID 676 (K): CA 55.753 55.753 55.292 0.461 RESID 676 (K): CB 30.281 30.281 33.636 -3.356 RESID 676 (K): H 8.260 8.260 8.260 0.000 N HA C CA CB H RESID 636 (C): -0.254 0.650 -2.115 -5.692 11.917 -0.201 RESID 637 (P): ----- 0.106 -0.397 -1.355 -0.468 ----- RESID 638 (T): 2.494 0.292 -0.252 -1.417 1.940 0.235 RESID 639 (N): 2.862 0.241 -1.696 -2.304 -0.122 0.357 RESID 640 (G): 1.292 ----- -1.969 -0.483 ----- -0.231 RESID 641 (P): ----- -0.069 -0.454 -0.624 -0.920 ----- RESID 642 (K): -2.100 -0.285 -0.720 -0.891 -2.219 0.064 RESID 643 (I): -4.644 -0.145 -1.188 -1.451 -0.423 -0.361 RESID 644 (P): ----- -0.108 -1.956 0.099 -0.895 ----- RESID 645 (S): 1.462 0.121 -1.551 -2.039 0.020 -0.237 RESID 646 (I): -1.427 0.265 -2.190 -1.345 0.623 0.315 RESID 647 (A): 0.140 0.281 -2.627 -1.970 0.152 0.459 RESID 648 (T): -3.004 0.101 -2.025 -3.143 -0.055 0.018 RESID 649 (G): -0.793 ----- -2.432 -0.812 ----- 0.551 RESID 650 (M): -2.119 -0.151 -1.982 0.835 0.424 0.773 RESID 651 (V): -0.853 -0.112 -1.533 -1.231 -0.418 -0.837 RESID 652 (G): -1.296 ----- -2.120 -0.315 ----- 0.128 RESID 653 (A): -3.168 -0.272 -1.998 0.015 -0.793 0.341 RESID 654 (L): -3.113 0.090 -1.794 -0.907 -0.849 -0.531 RESID 655 (L): -0.682 0.004 -1.865 -0.374 -0.790 0.031 RESID 656 (L): -1.115 -0.005 -1.898 -0.288 -0.891 0.388 RESID 657 (L): -1.842 -0.028 -1.718 -0.621 -0.825 -0.154 RESID 658 (L): -0.796 0.012 -1.823 -0.509 -0.752 0.401 RESID 659 (V): -0.885 -0.190 -1.272 0.327 -0.401 0.434 RESID 660 (V): -1.564 -0.106 -1.116 -0.252 -0.438 0.276 RESID 661 (A): -1.032 -0.136 -1.383 -0.233 -0.859 0.744 RESID 662 (L): -1.832 0.099 -1.137 -0.318 -0.634 0.516 RESID 663 (G): -0.307 ----- -1.745 -0.183 ----- 0.698 RESID 664 (I): -1.261 0.041 -0.488 -0.086 -0.842 0.673 RESID 665 (G): -0.588 ----- -1.868 -0.137 ----- 0.526 RESID 666 (L): -0.776 -0.043 -0.571 0.201 -0.583 0.847 RESID 667 (F): -1.572 -0.047 -0.772 -0.407 -0.741 0.005 RESID 668 (M): -0.808 0.083 -0.169 -1.293 -0.714 0.069 RESID 669 (R): 2.935 0.054 0.063 -0.758 -1.015 0.440 RESID 670 (R): -1.838 -0.278 1.696 1.299 -0.901 0.518 RESID 671 (R): -6.147 -0.215 -0.398 0.352 -2.699 -0.689 RESID 672 (H): -3.833 -0.066 -1.228 -0.958 -2.455 -0.378 RESID 673 (I): 1.352 -0.303 0.068 0.945 -1.872 -0.393 RESID 674 (V): -0.003 -0.282 -1.552 -0.193 -0.625 -0.213 RESID 675 (R): 1.789 -0.205 -0.591 -1.441 -0.583 -0.167 RESID 676 (K): 2.650 -0.271 -2.118 0.461 -3.356 0.000 DATA CS_STAT_INFO N RMS: 2.157 ppm Count: 39 Average Difference: 0.883 +/- 1.993 ppm DATA CS_STAT_INFO HA RMS: 0.204 ppm Count: 48 Average Difference: -0.016 +/- 0.205 ppm DATA CS_STAT_INFO C RMS: 1.551 ppm Count: 42 Average Difference: 1.297 +/- 0.860 ppm DATA CS_STAT_INFO CA RMS: 1.366 ppm Count: 42 Average Difference: 0.708 +/- 1.182 ppm DATA CS_STAT_INFO CB RMS: 2.308 ppm Count: 36 Average Difference: 0.391 +/- 2.307 ppm DATA CS_STAT_INFO HN RMS: 0.441 ppm Count: 39 Average Difference: -0.130 +/- 0.426 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.738 -1.921 RESID 635 (G): C 172.499 172.499 174.492 -1.993 RESID 635 (G): CA 44.269 44.269 45.406 -1.137 RESID 635 (G): H 8.390 8.390 8.375 0.015 RESID 636 (C): N 120.634 120.634 120.281 0.353 RESID 636 (C): HA 5.022 5.022 4.921 0.101 RESID 636 (C): C 172.181 172.181 173.690 -1.509 RESID 636 (C): CA 52.594 52.594 55.713 -3.119 RESID 636 (C): CB 39.488 39.488 28.887 10.601 RESID 636 (C): H 8.327 8.327 8.299 0.028 RESID 637 (P): HA 4.500 4.500 4.507 -0.007 RESID 637 (P): C 176.215 176.215 177.279 -1.064 RESID 637 (P): CA 62.678 62.678 63.883 -1.205 RESID 637 (P): CB 31.342 31.342 32.076 -0.734 RESID 638 (T): N 113.690 113.690 114.654 -0.964 RESID 638 (T): HA 4.305 4.305 4.063 0.242 RESID 638 (T): C 173.495 173.495 175.007 -1.512 RESID 638 (T): CA 60.998 60.998 64.361 -3.363 RESID 638 (T): CB 68.954 68.954 69.081 -0.127 RESID 638 (T): H 8.114 8.114 8.345 -0.231 RESID 639 (N): N 120.695 120.695 118.204 2.491 RESID 639 (N): HA 4.773 4.773 4.782 -0.009 RESID 639 (N): C 174.216 174.216 173.987 0.229 RESID 639 (N): CA 52.357 52.357 52.994 -0.637 RESID 639 (N): CB 38.581 38.581 39.643 -1.062 RESID 639 (N): H 8.301 8.301 8.103 0.198 RESID 640 (G): N 108.827 108.827 107.505 1.322 RESID 640 (G): C 170.506 170.506 172.085 -1.579 RESID 640 (G): CA 43.855 43.855 44.530 -0.675 RESID 640 (G): H 8.111 8.111 8.365 -0.254 RESID 641 (P): HA 4.452 4.452 4.596 -0.144 RESID 641 (P): C 175.669 175.669 175.961 -0.292 RESID 641 (P): CA 62.075 62.075 62.736 -0.661 RESID 641 (P): CB 31.488 31.488 32.565 -1.077 RESID 642 (K): N 121.521 121.521 122.450 -0.929 RESID 642 (K): HA 4.326 4.326 4.514 -0.188 RESID 642 (K): C 175.106 175.106 175.242 -0.136 RESID 642 (K): CA 55.103 55.103 56.228 -1.125 RESID 642 (K): CB 32.370 32.370 34.643 -2.273 RESID 642 (K): H 8.417 8.417 8.164 0.253 RESID 643 (I): N 121.410 121.410 125.963 -4.553 RESID 643 (I): HA 4.335 4.335 4.461 -0.126 RESID 643 (I): C 173.587 173.587 174.625 -1.038 RESID 643 (I): CA 57.874 57.874 59.694 -1.820 RESID 643 (I): CB 37.618 37.618 37.716 -0.098 RESID 643 (I): H 8.069 8.069 8.494 -0.425 RESID 644 (P): HA 4.453 4.453 4.566 -0.113 RESID 644 (P): C 175.623 175.623 177.435 -1.812 RESID 644 (P): CA 62.459 62.459 62.306 0.153 RESID 644 (P): CB 31.508 31.508 32.437 -0.929 RESID 645 (S): N 115.445 115.445 113.964 1.481 RESID 645 (S): HA 4.374 4.374 4.261 0.113 RESID 645 (S): C 174.611 174.611 176.141 -1.530 RESID 645 (S): CA 58.566 58.566 60.063 -1.498 RESID 645 (S): CB 62.842 62.842 62.879 -0.037 RESID 645 (S): H 8.267 8.267 8.415 -0.148 RESID 646 (I): N 120.612 120.612 121.588 -0.976 RESID 646 (I): HA 4.109 4.109 3.830 0.279 RESID 646 (I): C 174.703 174.703 176.978 -2.275 RESID 646 (I): CA 61.222 61.222 62.638 -1.416 RESID 646 (I): CB 37.660 37.660 37.036 0.624 RESID 646 (I): H 8.252 8.252 7.997 0.255 RESID 647 (A): N 123.224 123.224 123.583 -0.359 RESID 647 (A): HA 4.163 4.163 3.895 0.268 RESID 647 (A): C 176.526 176.526 179.172 -2.646 RESID 647 (A): CA 53.184 53.184 55.065 -1.881 RESID 647 (A): CB 18.249 18.249 18.065 0.184 RESID 647 (A): H 8.084 8.084 7.639 0.445 RESID 648 (T): N 111.699 111.699 114.438 -2.739 RESID 648 (T): HA 4.021 4.021 3.864 0.157 RESID 648 (T): C 175.018 175.018 176.882 -1.864 RESID 648 (T): CA 63.554 63.554 67.387 -3.833 RESID 648 (T): CB 68.098 68.098 68.484 -0.386 RESID 648 (T): H 7.757 7.757 7.745 0.012 RESID 649 (G): N 108.587 108.587 109.665 -1.078 RESID 649 (G): C 173.686 173.686 176.312 -2.626 RESID 649 (G): CA 45.944 45.944 46.768 -0.824 RESID 649 (G): H 8.423 8.423 7.818 0.605 RESID 650 (M): N 119.486 119.486 121.414 -1.928 RESID 650 (M): HA 4.135 4.135 4.283 -0.148 RESID 650 (M): C 176.632 176.632 178.661 -2.029 RESID 650 (M): CA 57.749 57.749 56.875 0.874 RESID 650 (M): CB 32.067 32.067 31.587 0.480 RESID 650 (M): H 8.332 8.332 7.598 0.734 RESID 651 (V): N 118.009 118.009 119.112 -1.103 RESID 651 (V): HA 3.540 3.540 3.701 -0.161 RESID 651 (V): C 176.672 176.672 178.264 -1.592 RESID 651 (V): CA 66.279 66.279 66.265 0.014 RESID 651 (V): CB 30.298 30.298 30.547 -0.249 RESID 651 (V): H 8.038 8.038 8.731 -0.693 RESID 652 (G): N 105.785 105.785 106.951 -1.166 RESID 652 (G): C 173.359 173.359 175.412 -2.053 RESID 652 (G): CA 46.988 46.988 47.293 -0.305 RESID 652 (G): H 8.157 8.157 8.000 0.157 RESID 653 (A): N 121.803 121.803 124.917 -3.114 RESID 653 (A): HA 3.927 3.927 4.202 -0.275 RESID 653 (A): C 177.608 177.608 179.616 -2.008 RESID 653 (A): CA 54.647 54.647 54.630 0.017 RESID 653 (A): CB 17.557 17.557 18.341 -0.784 RESID 653 (A): H 8.050 8.050 7.760 0.290 RESID 654 (L): N 116.652 116.652 119.787 -3.135 RESID 654 (L): HA 3.952 3.952 3.869 0.083 RESID 654 (L): C 177.361 177.361 179.131 -1.770 RESID 654 (L): CA 57.262 57.262 58.161 -0.899 RESID 654 (L): CB 40.903 40.903 41.789 -0.886 RESID 654 (L): H 7.919 7.919 8.370 -0.451 RESID 655 (L): N 117.910 117.910 118.652 -0.742 RESID 655 (L): HA 3.937 3.937 3.936 0.001 RESID 655 (L): C 177.353 177.353 179.163 -1.810 RESID 655 (L): CA 57.515 57.515 57.894 -0.379 RESID 655 (L): CB 40.810 40.810 41.607 -0.797 RESID 655 (L): H 8.189 8.189 7.996 0.193 RESID 656 (L): N 118.140 118.140 119.266 -1.126 RESID 656 (L): HA 3.909 3.909 3.907 0.002 RESID 656 (L): C 177.304 177.304 179.257 -1.953 RESID 656 (L): CA 57.497 57.497 57.815 -0.317 RESID 656 (L): CB 40.761 40.761 41.619 -0.858 RESID 656 (L): H 8.022 8.022 7.663 0.359 RESID 657 (L): N 118.079 118.079 119.787 -1.708 RESID 657 (L): HA 3.838 3.838 3.873 -0.035 RESID 657 (L): C 177.304 177.304 179.005 -1.701 RESID 657 (L): CA 57.576 57.576 58.145 -0.569 RESID 657 (L): CB 40.796 40.796 41.624 -0.828 RESID 657 (L): H 8.073 8.073 8.190 -0.117 RESID 658 (L): N 118.238 118.238 119.087 -0.849 RESID 658 (L): HA 3.923 3.923 3.889 0.034 RESID 658 (L): C 177.353 177.353 179.107 -1.754 RESID 658 (L): CA 57.509 57.509 58.215 -0.706 RESID 658 (L): CB 40.889 40.889 41.731 -0.842 RESID 658 (L): H 8.148 8.148 7.710 0.438 RESID 659 (V): N 117.951 117.951 118.688 -0.737 RESID 659 (V): HA 3.504 3.504 3.589 -0.085 RESID 659 (V): C 176.888 176.888 178.096 -1.208 RESID 659 (V): CA 66.492 66.492 66.565 -0.073 RESID 659 (V): CB 30.372 30.372 31.480 -1.108 RESID 659 (V): H 8.150 8.150 7.728 0.422 RESID 660 (V): N 119.240 119.240 120.353 -1.113 RESID 660 (V): HA 3.489 3.489 3.606 -0.117 RESID 660 (V): C 176.494 176.494 177.539 -1.045 RESID 660 (V): CA 66.350 66.350 66.408 -0.058 RESID 660 (V): CB 30.390 30.390 30.888 -0.498 RESID 660 (V): H 8.220 8.220 7.833 0.387 RESID 661 (A): N 121.414 121.414 122.501 -1.087 RESID 661 (A): HA 3.892 3.892 4.028 -0.136 RESID 661 (A): C 178.419 178.419 179.801 -1.382 RESID 661 (A): CA 55.095 55.095 55.344 -0.249 RESID 661 (A): CB 17.299 17.299 18.159 -0.860 RESID 661 (A): H 8.562 8.562 7.899 0.663 RESID 662 (L): N 117.019 117.019 118.858 -1.839 RESID 662 (L): HA 3.977 3.977 3.862 0.115 RESID 662 (L): C 178.078 178.078 179.253 -1.175 RESID 662 (L): CA 57.316 57.316 57.740 -0.424 RESID 662 (L): CB 41.039 41.039 41.650 -0.611 RESID 662 (L): H 8.460 8.460 7.967 0.493 RESID 663 (G): N 106.924 106.924 107.176 -0.252 RESID 663 (G): C 174.372 174.372 176.165 -1.793 RESID 663 (G): CA 47.099 47.099 47.173 -0.074 RESID 663 (G): H 8.683 8.683 7.881 0.802 RESID 664 (I): N 121.523 121.523 122.533 -1.010 RESID 664 (I): HA 3.699 3.699 3.684 0.015 RESID 664 (I): C 177.614 177.614 178.092 -0.478 RESID 664 (I): CA 65.035 65.035 64.839 0.196 RESID 664 (I): CB 36.832 36.832 37.673 -0.841 RESID 664 (I): H 8.750 8.750 8.151 0.599 RESID 665 (G): N 107.803 107.803 108.754 -0.951 RESID 665 (G): C 174.402 174.402 176.111 -1.709 RESID 665 (G): CA 47.209 47.209 47.302 -0.093 RESID 665 (G): H 8.689 8.689 8.380 0.309 RESID 666 (L): N 121.365 121.365 121.998 -0.633 RESID 666 (L): HA 4.035 4.035 4.011 0.024 RESID 666 (L): C 178.291 178.291 178.834 -0.543 RESID 666 (L): CA 57.331 57.331 57.182 0.149 RESID 666 (L): CB 41.220 41.220 41.820 -0.600 RESID 666 (L): H 8.744 8.744 7.830 0.914 RESID 667 (F): N 119.838 119.838 120.828 -0.990 RESID 667 (F): HA 4.091 4.091 4.272 -0.181 RESID 667 (F): C 176.965 176.965 177.693 -0.728 RESID 667 (F): CA 61.031 61.031 60.852 0.179 RESID 667 (F): CB 38.761 38.761 39.907 -1.146 RESID 667 (F): H 8.454 8.454 7.830 0.624 RESID 668 (M): N 116.868 116.868 118.465 -1.597 RESID 668 (M): HA 4.035 4.035 3.908 0.127 RESID 668 (M): C 177.678 177.678 178.426 -0.748 RESID 668 (M): CA 57.405 57.405 58.763 -1.358 RESID 668 (M): CB 31.739 31.739 32.396 -0.657 RESID 668 (M): H 8.701 8.701 8.776 -0.075 RESID 669 (R): N 118.600 118.600 117.340 1.260 RESID 669 (R): HA 4.135 4.135 4.053 0.082 RESID 669 (R): C 177.120 177.120 177.073 0.047 RESID 669 (R): CA 57.252 57.252 57.899 -0.647 RESID 669 (R): CB 29.504 29.504 30.638 -1.134 RESID 669 (R): H 8.044 8.044 7.666 0.378 RESID 670 (R): N 118.124 118.124 117.763 0.361 RESID 670 (R): HA 4.125 4.125 4.444 -0.319 RESID 670 (R): C 176.240 176.240 174.531 1.709 RESID 670 (R): CA 56.738 56.738 55.820 0.918 RESID 670 (R): CB 29.467 29.467 31.413 -1.946 RESID 670 (R): H 7.864 7.864 7.694 0.170 RESID 671 (R): N 117.904 117.904 123.401 -5.497 RESID 671 (R): HA 4.086 4.086 3.974 0.112 RESID 671 (R): C 175.233 175.233 176.070 -0.837 RESID 671 (R): CA 55.731 55.731 56.792 -1.061 RESID 671 (R): CB 29.494 29.494 30.842 -1.348 RESID 671 (R): H 7.677 7.677 8.468 -0.791 RESID 672 (H): N 117.048 117.048 118.067 -1.019 RESID 672 (H): HA 4.603 4.603 4.677 -0.074 RESID 672 (H): C 173.634 173.634 176.061 -2.427 RESID 672 (H): CA 54.841 54.841 54.924 -0.083 RESID 672 (H): CB 28.186 28.186 31.729 -3.543 RESID 672 (H): H 7.920 7.920 7.751 0.169 RESID 673 (I): N 120.795 120.795 120.933 -0.138 RESID 673 (I): HA 4.074 4.074 3.821 0.253 RESID 673 (I): C 174.922 174.922 176.135 -1.213 RESID 673 (I): CA 60.777 60.777 62.202 -1.425 RESID 673 (I): CB 37.836 37.836 37.836 0.000 RESID 673 (I): H 7.900 7.900 7.733 0.167 RESID 674 (V): N 122.867 122.867 114.148 8.719 RESID 674 (V): HA 4.081 4.081 4.239 -0.158 RESID 674 (V): C 174.876 174.876 175.241 -0.365 RESID 674 (V): CA 61.370 61.370 61.536 -0.167 RESID 674 (V): CB 31.994 31.994 33.706 -1.712 RESID 674 (V): H 8.003 8.003 7.699 0.304 RESID 675 (R): N 124.866 124.866 118.940 5.926 RESID 675 (R): HA 4.057 4.057 4.452 -0.395 RESID 675 (R): C 174.922 174.922 176.837 -1.915 RESID 675 (R): CA 55.184 55.184 56.208 -1.024 RESID 675 (R): CB 30.316 30.316 30.334 -0.018 RESID 675 (R): H 8.266 8.266 8.351 -0.085 RESID 676 (K): N 123.517 123.517 121.756 1.761 RESID 676 (K): HA 4.265 4.265 4.244 0.021 RESID 676 (K): C 174.625 174.625 177.211 -2.586 RESID 676 (K): CA 55.753 55.753 56.480 -0.727 RESID 676 (K): CB 30.281 30.281 32.972 -2.691 RESID 676 (K): H 8.260 8.260 8.006 0.254 N HA C CA CB H RESID 636 (C): 0.353 0.101 -1.509 -3.119 10.601 0.028 RESID 637 (P): ----- -0.007 -1.064 -1.205 -0.734 ----- RESID 638 (T): -0.964 0.242 -1.512 -3.363 -0.127 -0.231 RESID 639 (N): 2.491 -0.009 0.229 -0.637 -1.062 0.198 RESID 640 (G): 1.322 ----- -1.579 -0.675 ----- -0.254 RESID 641 (P): ----- -0.144 -0.292 -0.661 -1.077 ----- RESID 642 (K): -0.929 -0.188 -0.136 -1.125 -2.273 0.253 RESID 643 (I): -4.553 -0.126 -1.038 -1.820 -0.098 -0.425 RESID 644 (P): ----- -0.113 -1.812 0.153 -0.929 ----- RESID 645 (S): 1.481 0.113 -1.530 -1.498 -0.037 -0.148 RESID 646 (I): -0.976 0.279 -2.275 -1.416 0.624 0.255 RESID 647 (A): -0.359 0.268 -2.646 -1.881 0.184 0.445 RESID 648 (T): -2.739 0.157 -1.864 -3.833 -0.386 0.012 RESID 649 (G): -1.078 ----- -2.626 -0.824 ----- 0.605 RESID 650 (M): -1.928 -0.148 -2.029 0.874 0.480 0.734 RESID 651 (V): -1.103 -0.161 -1.592 0.014 -0.249 -0.693 RESID 652 (G): -1.166 ----- -2.053 -0.305 ----- 0.157 RESID 653 (A): -3.114 -0.275 -2.008 0.017 -0.784 0.290 RESID 654 (L): -3.135 0.083 -1.770 -0.899 -0.886 -0.451 RESID 655 (L): -0.742 0.001 -1.810 -0.379 -0.797 0.193 RESID 656 (L): -1.126 0.002 -1.953 -0.317 -0.858 0.359 RESID 657 (L): -1.708 -0.035 -1.701 -0.569 -0.828 -0.117 RESID 658 (L): -0.849 0.034 -1.754 -0.706 -0.842 0.438 RESID 659 (V): -0.737 -0.085 -1.208 -0.073 -1.108 0.422 RESID 660 (V): -1.113 -0.117 -1.045 -0.058 -0.498 0.387 RESID 661 (A): -1.087 -0.136 -1.382 -0.249 -0.860 0.663 RESID 662 (L): -1.839 0.115 -1.175 -0.424 -0.611 0.493 RESID 663 (G): -0.252 ----- -1.793 -0.074 ----- 0.802 RESID 664 (I): -1.010 0.015 -0.478 0.196 -0.841 0.599 RESID 665 (G): -0.951 ----- -1.709 -0.093 ----- 0.309 RESID 666 (L): -0.633 0.024 -0.543 0.149 -0.600 0.914 RESID 667 (F): -0.990 -0.181 -0.728 0.179 -1.146 0.624 RESID 668 (M): -1.597 0.127 -0.748 -1.358 -0.657 -0.075 RESID 669 (R): 1.260 0.082 0.047 -0.647 -1.134 0.378 RESID 670 (R): 0.361 -0.319 1.709 0.918 -1.946 0.170 RESID 671 (R): -5.497 0.112 -0.837 -1.061 -1.348 -0.791 RESID 672 (H): -1.019 -0.074 -2.427 -0.083 -3.543 0.169 RESID 673 (I): -0.138 0.253 -1.213 -1.425 0.000 0.167 RESID 674 (V): 8.719 -0.158 -0.365 -0.167 -1.712 0.304 RESID 675 (R): 5.926 -0.395 -1.915 -1.024 -0.018 -0.085 RESID 676 (K): 1.761 0.021 -2.586 -0.727 -2.691 0.254 DATA CS_STAT_INFO N RMS: 2.465 ppm Count: 39 Average Difference: 0.553 +/- 2.434 ppm DATA CS_STAT_INFO HA RMS: 0.159 ppm Count: 48 Average Difference: -0.009 +/- 0.160 ppm DATA CS_STAT_INFO C RMS: 1.601 ppm Count: 42 Average Difference: 1.350 +/- 0.872 ppm DATA CS_STAT_INFO CA RMS: 1.232 ppm Count: 42 Average Difference: 0.746 +/- 0.993 ppm DATA CS_STAT_INFO CB RMS: 2.117 ppm Count: 36 Average Difference: 0.522 +/- 2.081 ppm DATA CS_STAT_INFO HN RMS: 0.427 ppm Count: 39 Average Difference: -0.189 +/- 0.388 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 111.598 -2.781 RESID 635 (G): C 172.499 172.499 173.608 -1.109 RESID 635 (G): CA 44.269 44.269 44.630 -0.361 RESID 635 (G): H 8.390 8.390 8.685 -0.295 RESID 636 (C): N 120.634 120.634 122.909 -2.275 RESID 636 (C): HA 5.022 5.022 4.323 0.699 RESID 636 (C): C 172.181 172.181 174.407 -2.226 RESID 636 (C): CA 52.594 52.594 58.237 -5.643 RESID 636 (C): CB 39.488 39.488 28.402 11.086 RESID 636 (C): H 8.327 8.327 8.433 -0.106 RESID 637 (P): HA 4.500 4.500 4.418 0.082 RESID 637 (P): C 176.215 176.215 176.377 -0.162 RESID 637 (P): CA 62.678 62.678 64.373 -1.695 RESID 637 (P): CB 31.342 31.342 32.166 -0.824 RESID 638 (T): N 113.690 113.690 112.825 0.865 RESID 638 (T): HA 4.305 4.305 4.477 -0.172 RESID 638 (T): C 173.495 173.495 172.960 0.535 RESID 638 (T): CA 60.998 60.998 61.788 -0.791 RESID 638 (T): CB 68.954 68.954 68.561 0.393 RESID 638 (T): H 8.114 8.114 7.896 0.218 RESID 639 (N): N 120.695 120.695 124.245 -3.550 RESID 639 (N): HA 4.773 4.773 4.773 0.000 RESID 639 (N): C 174.216 174.216 174.391 -0.175 RESID 639 (N): CA 52.357 52.357 53.120 -0.763 RESID 639 (N): CB 38.581 38.581 40.111 -1.530 RESID 639 (N): H 8.301 8.301 8.722 -0.421 RESID 640 (G): N 108.827 108.827 107.811 1.016 RESID 640 (G): C 170.506 170.506 172.323 -1.817 RESID 640 (G): CA 43.855 43.855 44.364 -0.509 RESID 640 (G): H 8.111 8.111 8.473 -0.362 RESID 641 (P): HA 4.452 4.452 4.413 0.039 RESID 641 (P): C 175.669 175.669 176.264 -0.595 RESID 641 (P): CA 62.075 62.075 62.770 -0.695 RESID 641 (P): CB 31.488 31.488 32.150 -0.662 RESID 642 (K): N 121.521 121.521 123.544 -2.023 RESID 642 (K): HA 4.326 4.326 4.603 -0.277 RESID 642 (K): C 175.106 175.106 175.610 -0.504 RESID 642 (K): CA 55.103 55.103 56.081 -0.978 RESID 642 (K): CB 32.370 32.370 34.353 -1.983 RESID 642 (K): H 8.417 8.417 8.513 -0.096 RESID 643 (I): N 121.410 121.410 125.577 -4.167 RESID 643 (I): HA 4.335 4.335 4.427 -0.092 RESID 643 (I): C 173.587 173.587 174.787 -1.200 RESID 643 (I): CA 57.874 57.874 59.104 -1.230 RESID 643 (I): CB 37.618 37.618 38.065 -0.447 RESID 643 (I): H 8.069 8.069 8.519 -0.450 RESID 644 (P): HA 4.453 4.453 4.576 -0.123 RESID 644 (P): C 175.623 175.623 177.710 -2.087 RESID 644 (P): CA 62.459 62.459 62.441 0.018 RESID 644 (P): CB 31.508 31.508 32.381 -0.873 RESID 645 (S): N 115.445 115.445 114.094 1.351 RESID 645 (S): HA 4.374 4.374 4.293 0.081 RESID 645 (S): C 174.611 174.611 176.274 -1.663 RESID 645 (S): CA 58.566 58.566 60.206 -1.640 RESID 645 (S): CB 62.842 62.842 62.478 0.364 RESID 645 (S): H 8.267 8.267 8.538 -0.271 RESID 646 (I): N 120.612 120.612 122.978 -2.366 RESID 646 (I): HA 4.109 4.109 3.821 0.288 RESID 646 (I): C 174.703 174.703 176.389 -1.686 RESID 646 (I): CA 61.222 61.222 61.725 -0.503 RESID 646 (I): CB 37.660 37.660 37.608 0.052 RESID 646 (I): H 8.252 8.252 7.904 0.348 RESID 647 (A): N 123.224 123.224 122.316 0.908 RESID 647 (A): HA 4.163 4.163 3.886 0.277 RESID 647 (A): C 176.526 176.526 179.191 -2.665 RESID 647 (A): CA 53.184 53.184 55.306 -2.122 RESID 647 (A): CB 18.249 18.249 17.863 0.386 RESID 647 (A): H 8.084 8.084 7.622 0.462 RESID 648 (T): N 111.699 111.699 114.265 -2.566 RESID 648 (T): HA 4.021 4.021 3.863 0.158 RESID 648 (T): C 175.018 175.018 176.913 -1.895 RESID 648 (T): CA 63.554 63.554 67.456 -3.902 RESID 648 (T): CB 68.098 68.098 68.417 -0.319 RESID 648 (T): H 7.757 7.757 7.733 0.024 RESID 649 (G): N 108.587 108.587 109.546 -0.959 RESID 649 (G): C 173.686 173.686 176.343 -2.657 RESID 649 (G): CA 45.944 45.944 46.833 -0.889 RESID 649 (G): H 8.423 8.423 7.965 0.458 RESID 650 (M): N 119.486 119.486 121.830 -2.344 RESID 650 (M): HA 4.135 4.135 4.195 -0.060 RESID 650 (M): C 176.632 176.632 178.637 -2.005 RESID 650 (M): CA 57.749 57.749 57.217 0.532 RESID 650 (M): CB 32.067 32.067 31.720 0.347 RESID 650 (M): H 8.332 8.332 7.554 0.778 RESID 651 (V): N 118.009 118.009 118.872 -0.863 RESID 651 (V): HA 3.540 3.540 3.596 -0.056 RESID 651 (V): C 176.672 176.672 178.062 -1.390 RESID 651 (V): CA 66.279 66.279 67.275 -0.996 RESID 651 (V): CB 30.298 30.298 31.159 -0.861 RESID 651 (V): H 8.038 8.038 8.648 -0.610 RESID 652 (G): N 105.785 105.785 106.502 -0.717 RESID 652 (G): C 173.359 173.359 175.422 -2.063 RESID 652 (G): CA 46.988 46.988 47.170 -0.182 RESID 652 (G): H 8.157 8.157 8.039 0.118 RESID 653 (A): N 121.803 121.803 125.094 -3.291 RESID 653 (A): HA 3.927 3.927 4.213 -0.286 RESID 653 (A): C 177.608 177.608 179.648 -2.040 RESID 653 (A): CA 54.647 54.647 54.633 0.014 RESID 653 (A): CB 17.557 17.557 18.368 -0.811 RESID 653 (A): H 8.050 8.050 7.846 0.204 RESID 654 (L): N 116.652 116.652 119.827 -3.175 RESID 654 (L): HA 3.952 3.952 3.902 0.050 RESID 654 (L): C 177.361 177.361 179.101 -1.740 RESID 654 (L): CA 57.262 57.262 58.187 -0.925 RESID 654 (L): CB 40.903 40.903 41.867 -0.964 RESID 654 (L): H 7.919 7.919 8.447 -0.528 RESID 655 (L): N 117.910 117.910 118.780 -0.870 RESID 655 (L): HA 3.937 3.937 3.934 0.003 RESID 655 (L): C 177.353 177.353 179.228 -1.875 RESID 655 (L): CA 57.515 57.515 57.955 -0.440 RESID 655 (L): CB 40.810 40.810 41.626 -0.816 RESID 655 (L): H 8.189 8.189 8.194 -0.005 RESID 656 (L): N 118.140 118.140 119.118 -0.978 RESID 656 (L): HA 3.909 3.909 3.922 -0.013 RESID 656 (L): C 177.304 177.304 179.131 -1.827 RESID 656 (L): CA 57.497 57.497 57.719 -0.222 RESID 656 (L): CB 40.761 40.761 41.652 -0.891 RESID 656 (L): H 8.022 8.022 7.690 0.332 RESID 657 (L): N 118.079 118.079 119.983 -1.904 RESID 657 (L): HA 3.838 3.838 3.855 -0.017 RESID 657 (L): C 177.304 177.304 179.046 -1.742 RESID 657 (L): CA 57.576 57.576 58.285 -0.709 RESID 657 (L): CB 40.796 40.796 41.629 -0.833 RESID 657 (L): H 8.073 8.073 8.139 -0.066 RESID 658 (L): N 118.238 118.238 118.735 -0.497 RESID 658 (L): HA 3.923 3.923 3.921 0.002 RESID 658 (L): C 177.353 177.353 179.119 -1.766 RESID 658 (L): CA 57.509 57.509 58.109 -0.600 RESID 658 (L): CB 40.889 40.889 41.796 -0.907 RESID 658 (L): H 8.148 8.148 7.713 0.435 RESID 659 (V): N 117.951 117.951 119.119 -1.168 RESID 659 (V): HA 3.504 3.504 3.604 -0.100 RESID 659 (V): C 176.888 176.888 178.024 -1.136 RESID 659 (V): CA 66.492 66.492 66.745 -0.253 RESID 659 (V): CB 30.372 30.372 31.519 -1.147 RESID 659 (V): H 8.150 8.150 7.586 0.564 RESID 660 (V): N 119.240 119.240 120.530 -1.290 RESID 660 (V): HA 3.489 3.489 3.603 -0.114 RESID 660 (V): C 176.494 176.494 177.571 -1.077 RESID 660 (V): CA 66.350 66.350 66.280 0.070 RESID 660 (V): CB 30.390 30.390 30.828 -0.438 RESID 660 (V): H 8.220 8.220 8.126 0.094 RESID 661 (A): N 121.414 121.414 122.424 -1.010 RESID 661 (A): HA 3.892 3.892 4.034 -0.142 RESID 661 (A): C 178.419 178.419 179.866 -1.447 RESID 661 (A): CA 55.095 55.095 55.328 -0.233 RESID 661 (A): CB 17.299 17.299 18.162 -0.863 RESID 661 (A): H 8.562 8.562 7.801 0.761 RESID 662 (L): N 117.019 117.019 118.813 -1.794 RESID 662 (L): HA 3.977 3.977 3.891 0.086 RESID 662 (L): C 178.078 178.078 179.211 -1.133 RESID 662 (L): CA 57.316 57.316 57.569 -0.253 RESID 662 (L): CB 41.039 41.039 41.676 -0.637 RESID 662 (L): H 8.460 8.460 7.924 0.536 RESID 663 (G): N 106.924 106.924 107.298 -0.374 RESID 663 (G): C 174.372 174.372 176.128 -1.756 RESID 663 (G): CA 47.099 47.099 47.280 -0.181 RESID 663 (G): H 8.683 8.683 8.026 0.657 RESID 664 (I): N 121.523 121.523 122.749 -1.226 RESID 664 (I): HA 3.699 3.699 3.671 0.028 RESID 664 (I): C 177.614 177.614 178.120 -0.506 RESID 664 (I): CA 65.035 65.035 65.094 -0.059 RESID 664 (I): CB 36.832 36.832 37.681 -0.849 RESID 664 (I): H 8.750 8.750 8.167 0.583 RESID 665 (G): N 107.803 107.803 108.455 -0.652 RESID 665 (G): C 174.402 174.402 176.216 -1.814 RESID 665 (G): CA 47.209 47.209 47.341 -0.132 RESID 665 (G): H 8.689 8.689 8.150 0.539 RESID 666 (L): N 121.365 121.365 122.137 -0.772 RESID 666 (L): HA 4.035 4.035 4.070 -0.035 RESID 666 (L): C 178.291 178.291 178.955 -0.664 RESID 666 (L): CA 57.331 57.331 57.105 0.226 RESID 666 (L): CB 41.220 41.220 41.835 -0.615 RESID 666 (L): H 8.744 8.744 7.892 0.852 RESID 667 (F): N 119.838 119.838 121.310 -1.472 RESID 667 (F): HA 4.091 4.091 4.165 -0.074 RESID 667 (F): C 176.965 176.965 177.960 -0.995 RESID 667 (F): CA 61.031 61.031 61.455 -0.424 RESID 667 (F): CB 38.761 38.761 39.549 -0.788 RESID 667 (F): H 8.454 8.454 8.460 -0.006 RESID 668 (M): N 116.868 116.868 118.177 -1.309 RESID 668 (M): HA 4.035 4.035 3.945 0.090 RESID 668 (M): C 177.678 177.678 177.760 -0.082 RESID 668 (M): CA 57.405 57.405 58.813 -1.408 RESID 668 (M): CB 31.739 31.739 32.471 -0.732 RESID 668 (M): H 8.701 8.701 8.659 0.042 RESID 669 (R): N 118.600 118.600 115.165 3.435 RESID 669 (R): HA 4.135 4.135 4.095 0.040 RESID 669 (R): C 177.120 177.120 176.841 0.279 RESID 669 (R): CA 57.252 57.252 57.665 -0.413 RESID 669 (R): CB 29.504 29.504 30.593 -1.089 RESID 669 (R): H 8.044 8.044 7.588 0.456 RESID 670 (R): N 118.124 118.124 119.583 -1.459 RESID 670 (R): HA 4.125 4.125 4.471 -0.346 RESID 670 (R): C 176.240 176.240 174.790 1.450 RESID 670 (R): CA 56.738 56.738 54.471 2.267 RESID 670 (R): CB 29.467 29.467 29.842 -0.375 RESID 670 (R): H 7.864 7.864 7.425 0.439 RESID 671 (R): N 117.904 117.904 121.628 -3.724 RESID 671 (R): HA 4.086 4.086 4.383 -0.297 RESID 671 (R): C 175.233 175.233 175.724 -0.491 RESID 671 (R): CA 55.731 55.731 55.204 0.527 RESID 671 (R): CB 29.494 29.494 32.091 -2.597 RESID 671 (R): H 7.677 7.677 8.339 -0.662 RESID 672 (H): N 117.048 117.048 123.545 -6.497 RESID 672 (H): HA 4.603 4.603 4.672 -0.069 RESID 672 (H): C 173.634 173.634 175.056 -1.422 RESID 672 (H): CA 54.841 54.841 55.678 -0.837 RESID 672 (H): CB 28.186 28.186 30.962 -2.776 RESID 672 (H): H 7.920 7.920 8.598 -0.678 RESID 673 (I): N 120.795 120.795 123.514 -2.719 RESID 673 (I): HA 4.074 4.074 4.296 -0.222 RESID 673 (I): C 174.922 174.922 175.864 -0.942 RESID 673 (I): CA 60.777 60.777 60.073 0.704 RESID 673 (I): CB 37.836 37.836 37.560 0.276 RESID 673 (I): H 7.900 7.900 7.618 0.282 RESID 674 (V): N 122.867 122.867 124.974 -2.107 RESID 674 (V): HA 4.081 4.081 4.237 -0.156 RESID 674 (V): C 174.876 174.876 176.102 -1.226 RESID 674 (V): CA 61.370 61.370 62.172 -0.802 RESID 674 (V): CB 31.994 31.994 32.769 -0.775 RESID 674 (V): H 8.003 8.003 8.260 -0.257 RESID 675 (R): N 124.866 124.866 122.685 2.181 RESID 675 (R): HA 4.057 4.057 4.265 -0.208 RESID 675 (R): C 174.922 174.922 177.183 -2.261 RESID 675 (R): CA 55.184 55.184 56.834 -1.651 RESID 675 (R): CB 30.316 30.316 29.930 0.386 RESID 675 (R): H 8.266 8.266 8.624 -0.358 RESID 676 (K): N 123.517 123.517 121.072 2.445 RESID 676 (K): HA 4.265 4.265 4.256 0.009 RESID 676 (K): C 174.625 174.625 176.669 -2.044 RESID 676 (K): CA 55.753 55.753 56.581 -0.828 RESID 676 (K): CB 30.281 30.281 33.189 -2.908 RESID 676 (K): H 8.260 8.260 7.816 0.444 N HA C CA CB H RESID 636 (C): -2.275 0.699 -2.226 -5.643 11.086 -0.106 RESID 637 (P): ----- 0.082 -0.162 -1.695 -0.824 ----- RESID 638 (T): 0.865 -0.172 0.535 -0.791 0.393 0.218 RESID 639 (N): -3.550 0.000 -0.175 -0.763 -1.530 -0.421 RESID 640 (G): 1.016 ----- -1.817 -0.509 ----- -0.362 RESID 641 (P): ----- 0.039 -0.595 -0.695 -0.662 ----- RESID 642 (K): -2.023 -0.277 -0.504 -0.978 -1.983 -0.096 RESID 643 (I): -4.167 -0.092 -1.200 -1.230 -0.447 -0.450 RESID 644 (P): ----- -0.123 -2.087 0.018 -0.873 ----- RESID 645 (S): 1.351 0.081 -1.663 -1.640 0.364 -0.271 RESID 646 (I): -2.366 0.288 -1.686 -0.503 0.052 0.348 RESID 647 (A): 0.908 0.277 -2.665 -2.122 0.386 0.462 RESID 648 (T): -2.566 0.158 -1.895 -3.902 -0.319 0.024 RESID 649 (G): -0.959 ----- -2.657 -0.889 ----- 0.458 RESID 650 (M): -2.344 -0.060 -2.005 0.532 0.347 0.778 RESID 651 (V): -0.863 -0.056 -1.390 -0.996 -0.861 -0.610 RESID 652 (G): -0.717 ----- -2.063 -0.182 ----- 0.118 RESID 653 (A): -3.291 -0.286 -2.040 0.014 -0.811 0.204 RESID 654 (L): -3.175 0.050 -1.740 -0.925 -0.964 -0.528 RESID 655 (L): -0.870 0.003 -1.875 -0.440 -0.816 -0.005 RESID 656 (L): -0.978 -0.013 -1.827 -0.222 -0.891 0.332 RESID 657 (L): -1.904 -0.017 -1.742 -0.709 -0.833 -0.066 RESID 658 (L): -0.497 0.002 -1.766 -0.600 -0.907 0.435 RESID 659 (V): -1.168 -0.100 -1.136 -0.253 -1.147 0.564 RESID 660 (V): -1.290 -0.114 -1.077 0.070 -0.438 0.094 RESID 661 (A): -1.010 -0.142 -1.447 -0.233 -0.863 0.761 RESID 662 (L): -1.794 0.086 -1.133 -0.253 -0.637 0.536 RESID 663 (G): -0.374 ----- -1.756 -0.181 ----- 0.657 RESID 664 (I): -1.226 0.028 -0.506 -0.059 -0.849 0.583 RESID 665 (G): -0.652 ----- -1.814 -0.132 ----- 0.539 RESID 666 (L): -0.772 -0.035 -0.664 0.226 -0.615 0.852 RESID 667 (F): -1.472 -0.074 -0.995 -0.424 -0.788 -0.006 RESID 668 (M): -1.309 0.090 -0.082 -1.408 -0.732 0.042 RESID 669 (R): 3.435 0.040 0.279 -0.413 -1.089 0.456 RESID 670 (R): -1.459 -0.346 1.450 2.267 -0.375 0.439 RESID 671 (R): -3.724 -0.297 -0.491 0.527 -2.597 -0.662 RESID 672 (H): -6.497 -0.069 -1.422 -0.837 -2.776 -0.678 RESID 673 (I): -2.719 -0.222 -0.942 0.704 0.276 0.282 RESID 674 (V): -2.107 -0.156 -1.226 -0.802 -0.775 -0.257 RESID 675 (R): 2.181 -0.208 -2.261 -1.651 0.386 -0.358 RESID 676 (K): 2.445 0.009 -2.044 -0.828 -2.908 0.444 DATA CS_STAT_INFO N RMS: 2.288 ppm Count: 39 Average Difference: 1.300 +/- 1.907 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 48 Average Difference: -0.008 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.543 ppm Count: 42 Average Difference: 1.277 +/- 0.877 ppm DATA CS_STAT_INFO CA RMS: 1.374 ppm Count: 42 Average Difference: 0.688 +/- 1.204 ppm DATA CS_STAT_INFO CB RMS: 2.155 ppm Count: 36 Average Difference: 0.445 +/- 2.138 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 39 Average Difference: -0.114 +/- 0.434 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 109.841 -1.024 RESID 635 (G): C 172.499 172.499 173.702 -1.203 RESID 635 (G): CA 44.269 44.269 45.159 -0.890 RESID 635 (G): H 8.390 8.390 8.497 -0.107 RESID 636 (C): N 120.634 120.634 120.833 -0.199 RESID 636 (C): HA 5.022 5.022 4.926 0.096 RESID 636 (C): C 172.181 172.181 173.409 -1.228 RESID 636 (C): CA 52.594 52.594 56.871 -4.277 RESID 636 (C): CB 39.488 39.488 28.911 10.577 RESID 636 (C): H 8.327 8.327 8.179 0.148 RESID 637 (P): HA 4.500 4.500 4.431 0.069 RESID 637 (P): C 176.215 176.215 176.463 -0.248 RESID 637 (P): CA 62.678 62.678 63.769 -1.091 RESID 637 (P): CB 31.342 31.342 31.709 -0.367 RESID 638 (T): N 113.690 113.690 111.972 1.718 RESID 638 (T): HA 4.305 4.305 3.955 0.350 RESID 638 (T): C 173.495 173.495 173.136 0.359 RESID 638 (T): CA 60.998 60.998 62.242 -1.244 RESID 638 (T): CB 68.954 68.954 67.631 1.323 RESID 638 (T): H 8.114 8.114 7.825 0.289 RESID 639 (N): N 120.695 120.695 118.743 1.952 RESID 639 (N): HA 4.773 4.773 4.488 0.285 RESID 639 (N): C 174.216 174.216 175.497 -1.281 RESID 639 (N): CA 52.357 52.357 53.782 -1.425 RESID 639 (N): CB 38.581 38.581 39.261 -0.680 RESID 639 (N): H 8.301 8.301 8.044 0.257 RESID 640 (G): N 108.827 108.827 108.994 -0.167 RESID 640 (G): C 170.506 170.506 172.362 -1.856 RESID 640 (G): CA 43.855 43.855 43.969 -0.114 RESID 640 (G): H 8.111 8.111 8.420 -0.309 RESID 641 (P): HA 4.452 4.452 4.428 0.024 RESID 641 (P): C 175.669 175.669 176.042 -0.373 RESID 641 (P): CA 62.075 62.075 63.085 -1.010 RESID 641 (P): CB 31.488 31.488 31.702 -0.214 RESID 642 (K): N 121.521 121.521 123.989 -2.468 RESID 642 (K): HA 4.326 4.326 4.618 -0.292 RESID 642 (K): C 175.106 175.106 175.557 -0.451 RESID 642 (K): CA 55.103 55.103 56.178 -1.075 RESID 642 (K): CB 32.370 32.370 34.143 -1.773 RESID 642 (K): H 8.417 8.417 8.494 -0.077 RESID 643 (I): N 121.410 121.410 125.257 -3.847 RESID 643 (I): HA 4.335 4.335 4.416 -0.081 RESID 643 (I): C 173.587 173.587 174.734 -1.147 RESID 643 (I): CA 57.874 57.874 59.357 -1.483 RESID 643 (I): CB 37.618 37.618 38.263 -0.645 RESID 643 (I): H 8.069 8.069 8.465 -0.396 RESID 644 (P): HA 4.453 4.453 4.582 -0.129 RESID 644 (P): C 175.623 175.623 177.414 -1.791 RESID 644 (P): CA 62.459 62.459 62.310 0.149 RESID 644 (P): CB 31.508 31.508 32.456 -0.948 RESID 645 (S): N 115.445 115.445 114.109 1.336 RESID 645 (S): HA 4.374 4.374 4.270 0.104 RESID 645 (S): C 174.611 174.611 176.363 -1.752 RESID 645 (S): CA 58.566 58.566 59.947 -1.381 RESID 645 (S): CB 62.842 62.842 62.834 0.008 RESID 645 (S): H 8.267 8.267 8.379 -0.112 RESID 646 (I): N 120.612 120.612 121.702 -1.090 RESID 646 (I): HA 4.109 4.109 3.805 0.304 RESID 646 (I): C 174.703 174.703 177.002 -2.299 RESID 646 (I): CA 61.222 61.222 62.462 -1.240 RESID 646 (I): CB 37.660 37.660 37.003 0.657 RESID 646 (I): H 8.252 8.252 7.957 0.295 RESID 647 (A): N 123.224 123.224 122.943 0.281 RESID 647 (A): HA 4.163 4.163 3.948 0.215 RESID 647 (A): C 176.526 176.526 179.105 -2.579 RESID 647 (A): CA 53.184 53.184 55.286 -2.102 RESID 647 (A): CB 18.249 18.249 18.038 0.211 RESID 647 (A): H 8.084 8.084 7.697 0.387 RESID 648 (T): N 111.699 111.699 113.934 -2.235 RESID 648 (T): HA 4.021 4.021 3.906 0.115 RESID 648 (T): C 175.018 175.018 177.013 -1.995 RESID 648 (T): CA 63.554 63.554 66.910 -3.356 RESID 648 (T): CB 68.098 68.098 68.296 -0.198 RESID 648 (T): H 7.757 7.757 7.737 0.020 RESID 649 (G): N 108.587 108.587 109.913 -1.326 RESID 649 (G): C 173.686 173.686 176.242 -2.556 RESID 649 (G): CA 45.944 45.944 46.694 -0.750 RESID 649 (G): H 8.423 8.423 7.986 0.437 RESID 650 (M): N 119.486 119.486 121.579 -2.093 RESID 650 (M): HA 4.135 4.135 4.316 -0.181 RESID 650 (M): C 176.632 176.632 178.622 -1.990 RESID 650 (M): CA 57.749 57.749 56.865 0.884 RESID 650 (M): CB 32.067 32.067 31.661 0.406 RESID 650 (M): H 8.332 8.332 7.574 0.758 RESID 651 (V): N 118.009 118.009 118.820 -0.811 RESID 651 (V): HA 3.540 3.540 3.680 -0.140 RESID 651 (V): C 176.672 176.672 178.233 -1.561 RESID 651 (V): CA 66.279 66.279 67.496 -1.217 RESID 651 (V): CB 30.298 30.298 30.813 -0.515 RESID 651 (V): H 8.038 8.038 8.792 -0.754 RESID 652 (G): N 105.785 105.785 107.163 -1.378 RESID 652 (G): C 173.359 173.359 175.436 -2.077 RESID 652 (G): CA 46.988 46.988 47.254 -0.266 RESID 652 (G): H 8.157 8.157 8.024 0.133 RESID 653 (A): N 121.803 121.803 124.988 -3.185 RESID 653 (A): HA 3.927 3.927 4.201 -0.274 RESID 653 (A): C 177.608 177.608 179.595 -1.987 RESID 653 (A): CA 54.647 54.647 54.647 0.000 RESID 653 (A): CB 17.557 17.557 18.340 -0.783 RESID 653 (A): H 8.050 8.050 7.753 0.297 RESID 654 (L): N 116.652 116.652 119.715 -3.063 RESID 654 (L): HA 3.952 3.952 3.867 0.085 RESID 654 (L): C 177.361 177.361 179.155 -1.794 RESID 654 (L): CA 57.262 57.262 58.152 -0.890 RESID 654 (L): CB 40.903 40.903 41.755 -0.852 RESID 654 (L): H 7.919 7.919 8.335 -0.416 RESID 655 (L): N 117.910 117.910 118.620 -0.710 RESID 655 (L): HA 3.937 3.937 3.935 0.002 RESID 655 (L): C 177.353 177.353 179.158 -1.805 RESID 655 (L): CA 57.515 57.515 57.873 -0.358 RESID 655 (L): CB 40.810 40.810 41.610 -0.800 RESID 655 (L): H 8.189 8.189 7.986 0.203 RESID 656 (L): N 118.140 118.140 119.330 -1.190 RESID 656 (L): HA 3.909 3.909 3.897 0.012 RESID 656 (L): C 177.304 177.304 179.227 -1.923 RESID 656 (L): CA 57.497 57.497 57.845 -0.348 RESID 656 (L): CB 40.761 40.761 41.623 -0.862 RESID 656 (L): H 8.022 8.022 7.674 0.348 RESID 657 (L): N 118.079 118.079 119.708 -1.629 RESID 657 (L): HA 3.838 3.838 3.859 -0.021 RESID 657 (L): C 177.304 177.304 179.024 -1.720 RESID 657 (L): CA 57.576 57.576 58.155 -0.579 RESID 657 (L): CB 40.796 40.796 41.597 -0.801 RESID 657 (L): H 8.073 8.073 8.318 -0.245 RESID 658 (L): N 118.238 118.238 119.061 -0.823 RESID 658 (L): HA 3.923 3.923 3.900 0.023 RESID 658 (L): C 177.353 177.353 179.204 -1.851 RESID 658 (L): CA 57.509 57.509 58.125 -0.616 RESID 658 (L): CB 40.889 40.889 41.605 -0.716 RESID 658 (L): H 8.148 8.148 7.715 0.433 RESID 659 (V): N 117.951 117.951 118.342 -0.391 RESID 659 (V): HA 3.504 3.504 3.631 -0.127 RESID 659 (V): C 176.888 176.888 178.276 -1.388 RESID 659 (V): CA 66.492 66.492 66.776 -0.284 RESID 659 (V): CB 30.372 30.372 31.029 -0.657 RESID 659 (V): H 8.150 8.150 7.770 0.380 RESID 660 (V): N 119.240 119.240 120.501 -1.261 RESID 660 (V): HA 3.489 3.489 3.544 -0.055 RESID 660 (V): C 176.494 176.494 177.566 -1.072 RESID 660 (V): CA 66.350 66.350 66.900 -0.550 RESID 660 (V): CB 30.390 30.390 31.239 -0.849 RESID 660 (V): H 8.220 8.220 8.028 0.192 RESID 661 (A): N 121.414 121.414 122.626 -1.212 RESID 661 (A): HA 3.892 3.892 4.002 -0.110 RESID 661 (A): C 178.419 178.419 179.612 -1.193 RESID 661 (A): CA 55.095 55.095 55.377 -0.282 RESID 661 (A): CB 17.299 17.299 18.157 -0.858 RESID 661 (A): H 8.562 8.562 7.852 0.710 RESID 662 (L): N 117.019 117.019 118.842 -1.823 RESID 662 (L): HA 3.977 3.977 3.869 0.108 RESID 662 (L): C 178.078 178.078 179.250 -1.172 RESID 662 (L): CA 57.316 57.316 57.684 -0.368 RESID 662 (L): CB 41.039 41.039 41.670 -0.631 RESID 662 (L): H 8.460 8.460 7.971 0.489 RESID 663 (G): N 106.924 106.924 107.235 -0.311 RESID 663 (G): C 174.372 174.372 176.117 -1.745 RESID 663 (G): CA 47.099 47.099 47.240 -0.141 RESID 663 (G): H 8.683 8.683 7.974 0.709 RESID 664 (I): N 121.523 121.523 122.805 -1.282 RESID 664 (I): HA 3.699 3.699 3.652 0.047 RESID 664 (I): C 177.614 177.614 178.122 -0.508 RESID 664 (I): CA 65.035 65.035 65.083 -0.048 RESID 664 (I): CB 36.832 36.832 37.671 -0.839 RESID 664 (I): H 8.750 8.750 8.186 0.564 RESID 665 (G): N 107.803 107.803 108.352 -0.549 RESID 665 (G): C 174.402 174.402 176.232 -1.830 RESID 665 (G): CA 47.209 47.209 47.331 -0.122 RESID 665 (G): H 8.689 8.689 8.231 0.458 RESID 666 (L): N 121.365 121.365 122.084 -0.719 RESID 666 (L): HA 4.035 4.035 4.070 -0.035 RESID 666 (L): C 178.291 178.291 178.944 -0.653 RESID 666 (L): CA 57.331 57.331 57.080 0.251 RESID 666 (L): CB 41.220 41.220 41.836 -0.616 RESID 666 (L): H 8.744 8.744 7.893 0.851 RESID 667 (F): N 119.838 119.838 121.341 -1.503 RESID 667 (F): HA 4.091 4.091 4.264 -0.173 RESID 667 (F): C 176.965 176.965 177.201 -0.236 RESID 667 (F): CA 61.031 61.031 61.015 0.016 RESID 667 (F): CB 38.761 38.761 39.637 -0.876 RESID 667 (F): H 8.454 8.454 8.397 0.057 RESID 668 (M): N 116.868 116.868 116.965 -0.097 RESID 668 (M): HA 4.035 4.035 4.042 -0.007 RESID 668 (M): C 177.678 177.678 177.909 -0.231 RESID 668 (M): CA 57.405 57.405 58.691 -1.286 RESID 668 (M): CB 31.739 31.739 32.780 -1.041 RESID 668 (M): H 8.701 8.701 8.532 0.169 RESID 669 (R): N 118.600 118.600 115.390 3.210 RESID 669 (R): HA 4.135 4.135 4.154 -0.019 RESID 669 (R): C 177.120 177.120 177.139 -0.019 RESID 669 (R): CA 57.252 57.252 57.312 -0.060 RESID 669 (R): CB 29.504 29.504 30.779 -1.275 RESID 669 (R): H 8.044 8.044 7.585 0.459 RESID 670 (R): N 118.124 118.124 120.049 -1.925 RESID 670 (R): HA 4.125 4.125 4.443 -0.318 RESID 670 (R): C 176.240 176.240 174.298 1.942 RESID 670 (R): CA 56.738 56.738 54.274 2.464 RESID 670 (R): CB 29.467 29.467 30.005 -0.538 RESID 670 (R): H 7.864 7.864 7.484 0.380 RESID 671 (R): N 117.904 117.904 121.061 -3.157 RESID 671 (R): HA 4.086 4.086 4.300 -0.214 RESID 671 (R): C 175.233 175.233 174.961 0.272 RESID 671 (R): CA 55.731 55.731 54.946 0.785 RESID 671 (R): CB 29.494 29.494 32.664 -3.170 RESID 671 (R): H 7.677 7.677 8.298 -0.621 RESID 672 (H): N 117.048 117.048 122.174 -5.126 RESID 672 (H): HA 4.603 4.603 4.381 0.222 RESID 672 (H): C 173.634 173.634 175.291 -1.657 RESID 672 (H): CA 54.841 54.841 57.088 -2.247 RESID 672 (H): CB 28.186 28.186 29.443 -1.257 RESID 672 (H): H 7.920 7.920 8.504 -0.584 RESID 673 (I): N 120.795 120.795 124.090 -3.295 RESID 673 (I): HA 4.074 4.074 4.401 -0.327 RESID 673 (I): C 174.922 174.922 175.462 -0.540 RESID 673 (I): CA 60.777 60.777 60.251 0.527 RESID 673 (I): CB 37.836 37.836 38.601 -0.765 RESID 673 (I): H 7.900 7.900 7.986 -0.086 RESID 674 (V): N 122.867 122.867 126.821 -3.954 RESID 674 (V): HA 4.081 4.081 4.152 -0.071 RESID 674 (V): C 174.876 174.876 176.597 -1.721 RESID 674 (V): CA 61.370 61.370 62.300 -0.930 RESID 674 (V): CB 31.994 31.994 32.745 -0.751 RESID 674 (V): H 8.003 8.003 8.377 -0.374 RESID 675 (R): N 124.866 124.866 126.688 -1.822 RESID 675 (R): HA 4.057 4.057 4.387 -0.330 RESID 675 (R): C 174.922 174.922 175.315 -0.393 RESID 675 (R): CA 55.184 55.184 55.773 -0.589 RESID 675 (R): CB 30.316 30.316 30.891 -0.575 RESID 675 (R): H 8.266 8.266 8.442 -0.176 RESID 676 (K): N 123.517 123.517 121.165 2.352 RESID 676 (K): HA 4.265 4.265 4.498 -0.233 RESID 676 (K): C 174.625 174.625 175.790 -1.165 RESID 676 (K): CA 55.753 55.753 55.424 0.329 RESID 676 (K): CB 30.281 30.281 33.875 -3.594 RESID 676 (K): H 8.260 8.260 8.303 -0.043 N HA C CA CB H RESID 636 (C): -0.199 0.096 -1.228 -4.277 10.577 0.148 RESID 637 (P): ----- 0.069 -0.248 -1.091 -0.367 ----- RESID 638 (T): 1.718 0.350 0.359 -1.244 1.323 0.289 RESID 639 (N): 1.952 0.285 -1.281 -1.425 -0.680 0.257 RESID 640 (G): -0.167 ----- -1.856 -0.114 ----- -0.309 RESID 641 (P): ----- 0.024 -0.373 -1.010 -0.214 ----- RESID 642 (K): -2.468 -0.292 -0.451 -1.075 -1.773 -0.077 RESID 643 (I): -3.847 -0.081 -1.147 -1.483 -0.645 -0.396 RESID 644 (P): ----- -0.129 -1.791 0.149 -0.948 ----- RESID 645 (S): 1.336 0.104 -1.752 -1.381 0.008 -0.112 RESID 646 (I): -1.090 0.304 -2.299 -1.240 0.657 0.295 RESID 647 (A): 0.281 0.215 -2.579 -2.102 0.211 0.387 RESID 648 (T): -2.235 0.115 -1.995 -3.356 -0.198 0.020 RESID 649 (G): -1.326 ----- -2.556 -0.750 ----- 0.437 RESID 650 (M): -2.093 -0.181 -1.990 0.884 0.406 0.758 RESID 651 (V): -0.811 -0.140 -1.561 -1.217 -0.515 -0.754 RESID 652 (G): -1.378 ----- -2.077 -0.266 ----- 0.133 RESID 653 (A): -3.185 -0.274 -1.987 0.000 -0.783 0.297 RESID 654 (L): -3.063 0.085 -1.794 -0.890 -0.852 -0.416 RESID 655 (L): -0.710 0.002 -1.805 -0.358 -0.800 0.203 RESID 656 (L): -1.190 0.012 -1.923 -0.348 -0.862 0.348 RESID 657 (L): -1.629 -0.021 -1.720 -0.579 -0.801 -0.245 RESID 658 (L): -0.823 0.023 -1.851 -0.616 -0.716 0.433 RESID 659 (V): -0.391 -0.127 -1.388 -0.284 -0.657 0.380 RESID 660 (V): -1.261 -0.055 -1.072 -0.550 -0.849 0.192 RESID 661 (A): -1.212 -0.110 -1.193 -0.282 -0.858 0.710 RESID 662 (L): -1.823 0.108 -1.172 -0.368 -0.631 0.489 RESID 663 (G): -0.311 ----- -1.745 -0.141 ----- 0.709 RESID 664 (I): -1.282 0.047 -0.508 -0.048 -0.839 0.564 RESID 665 (G): -0.549 ----- -1.830 -0.122 ----- 0.458 RESID 666 (L): -0.719 -0.035 -0.653 0.251 -0.616 0.851 RESID 667 (F): -1.503 -0.173 -0.236 0.016 -0.876 0.057 RESID 668 (M): -0.097 -0.007 -0.231 -1.286 -1.041 0.169 RESID 669 (R): 3.210 -0.019 -0.019 -0.060 -1.275 0.459 RESID 670 (R): -1.925 -0.318 1.942 2.464 -0.538 0.380 RESID 671 (R): -3.157 -0.214 0.272 0.785 -3.170 -0.621 RESID 672 (H): -5.126 0.222 -1.657 -2.247 -1.257 -0.584 RESID 673 (I): -3.295 -0.327 -0.540 0.527 -0.765 -0.086 RESID 674 (V): -3.954 -0.071 -1.721 -0.930 -0.751 -0.374 RESID 675 (R): -1.822 -0.330 -0.393 -0.589 -0.575 -0.176 RESID 676 (K): 2.352 -0.233 -1.165 0.329 -3.594 -0.043 DATA CS_STAT_INFO N RMS: 2.071 ppm Count: 39 Average Difference: 1.149 +/- 1.745 ppm DATA CS_STAT_INFO HA RMS: 0.169 ppm Count: 48 Average Difference: 0.033 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 1.498 ppm Count: 42 Average Difference: 1.200 +/- 0.907 ppm DATA CS_STAT_INFO CA RMS: 1.270 ppm Count: 42 Average Difference: 0.648 +/- 1.105 ppm DATA CS_STAT_INFO CB RMS: 2.086 ppm Count: 36 Average Difference: 0.424 +/- 2.072 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 39 Average Difference: -0.131 +/- 0.398 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 114.147 -5.330 RESID 635 (G): C 172.499 172.499 173.726 -1.227 RESID 635 (G): CA 44.269 44.269 44.803 -0.534 RESID 635 (G): H 8.390 8.390 8.699 -0.309 RESID 636 (C): N 120.634 120.634 121.180 -0.546 RESID 636 (C): HA 5.022 5.022 4.691 0.331 RESID 636 (C): C 172.181 172.181 173.267 -1.086 RESID 636 (C): CA 52.594 52.594 57.666 -5.072 RESID 636 (C): CB 39.488 39.488 27.722 11.766 RESID 636 (C): H 8.327 8.327 8.368 -0.041 RESID 637 (P): HA 4.500 4.500 4.431 0.069 RESID 637 (P): C 176.215 176.215 176.394 -0.179 RESID 637 (P): CA 62.678 62.678 63.936 -1.258 RESID 637 (P): CB 31.342 31.342 31.787 -0.445 RESID 638 (T): N 113.690 113.690 111.061 2.629 RESID 638 (T): HA 4.305 4.305 3.988 0.317 RESID 638 (T): C 173.495 173.495 173.343 0.152 RESID 638 (T): CA 60.998 60.998 62.497 -1.499 RESID 638 (T): CB 68.954 68.954 67.050 1.904 RESID 638 (T): H 8.114 8.114 7.918 0.196 RESID 639 (N): N 120.695 120.695 117.954 2.741 RESID 639 (N): HA 4.773 4.773 4.517 0.256 RESID 639 (N): C 174.216 174.216 175.838 -1.622 RESID 639 (N): CA 52.357 52.357 53.513 -1.155 RESID 639 (N): CB 38.581 38.581 39.152 -0.571 RESID 639 (N): H 8.301 8.301 7.964 0.337 RESID 640 (G): N 108.827 108.827 106.239 2.588 RESID 640 (G): C 170.506 170.506 172.536 -2.030 RESID 640 (G): CA 43.855 43.855 43.741 0.114 RESID 640 (G): H 8.111 8.111 8.794 -0.683 RESID 641 (P): HA 4.452 4.452 4.568 -0.116 RESID 641 (P): C 175.669 175.669 175.494 0.175 RESID 641 (P): CA 62.075 62.075 62.833 -0.757 RESID 641 (P): CB 31.488 31.488 32.381 -0.893 RESID 642 (K): N 121.521 121.521 119.919 1.602 RESID 642 (K): HA 4.326 4.326 4.529 -0.203 RESID 642 (K): C 175.106 175.106 174.950 0.156 RESID 642 (K): CA 55.103 55.103 55.784 -0.681 RESID 642 (K): CB 32.370 32.370 34.034 -1.664 RESID 642 (K): H 8.417 8.417 8.068 0.349 RESID 643 (I): N 121.410 121.410 123.562 -2.152 RESID 643 (I): HA 4.335 4.335 4.449 -0.114 RESID 643 (I): C 173.587 173.587 174.875 -1.288 RESID 643 (I): CA 57.874 57.874 59.770 -1.896 RESID 643 (I): CB 37.618 37.618 37.603 0.015 RESID 643 (I): H 8.069 8.069 8.522 -0.453 RESID 644 (P): HA 4.453 4.453 4.557 -0.104 RESID 644 (P): C 175.623 175.623 177.697 -2.074 RESID 644 (P): CA 62.459 62.459 62.413 0.046 RESID 644 (P): CB 31.508 31.508 32.383 -0.875 RESID 645 (S): N 115.445 115.445 114.059 1.386 RESID 645 (S): HA 4.374 4.374 4.292 0.082 RESID 645 (S): C 174.611 174.611 176.210 -1.599 RESID 645 (S): CA 58.566 58.566 60.515 -1.949 RESID 645 (S): CB 62.842 62.842 62.634 0.208 RESID 645 (S): H 8.267 8.267 8.507 -0.240 RESID 646 (I): N 120.612 120.612 121.641 -1.029 RESID 646 (I): HA 4.109 4.109 3.824 0.285 RESID 646 (I): C 174.703 174.703 176.947 -2.244 RESID 646 (I): CA 61.222 61.222 62.607 -1.385 RESID 646 (I): CB 37.660 37.660 36.998 0.662 RESID 646 (I): H 8.252 8.252 7.941 0.311 RESID 647 (A): N 123.224 123.224 123.463 -0.239 RESID 647 (A): HA 4.163 4.163 3.895 0.268 RESID 647 (A): C 176.526 176.526 179.077 -2.551 RESID 647 (A): CA 53.184 53.184 55.064 -1.880 RESID 647 (A): CB 18.249 18.249 18.050 0.199 RESID 647 (A): H 8.084 8.084 7.664 0.420 RESID 648 (T): N 111.699 111.699 114.947 -3.248 RESID 648 (T): HA 4.021 4.021 3.904 0.117 RESID 648 (T): C 175.018 175.018 177.014 -1.996 RESID 648 (T): CA 63.554 63.554 67.204 -3.650 RESID 648 (T): CB 68.098 68.098 68.246 -0.148 RESID 648 (T): H 7.757 7.757 7.756 0.001 RESID 649 (G): N 108.587 108.587 109.164 -0.577 RESID 649 (G): C 173.686 173.686 176.107 -2.421 RESID 649 (G): CA 45.944 45.944 46.809 -0.864 RESID 649 (G): H 8.423 8.423 7.821 0.602 RESID 650 (M): N 119.486 119.486 121.454 -1.968 RESID 650 (M): HA 4.135 4.135 4.267 -0.132 RESID 650 (M): C 176.632 176.632 178.649 -2.017 RESID 650 (M): CA 57.749 57.749 56.856 0.893 RESID 650 (M): CB 32.067 32.067 31.549 0.518 RESID 650 (M): H 8.332 8.332 7.583 0.749 RESID 651 (V): N 118.009 118.009 119.160 -1.151 RESID 651 (V): HA 3.540 3.540 3.683 -0.143 RESID 651 (V): C 176.672 176.672 178.307 -1.635 RESID 651 (V): CA 66.279 66.279 66.319 -0.040 RESID 651 (V): CB 30.298 30.298 30.473 -0.175 RESID 651 (V): H 8.038 8.038 8.765 -0.727 RESID 652 (G): N 105.785 105.785 106.787 -1.002 RESID 652 (G): C 173.359 173.359 175.420 -2.061 RESID 652 (G): CA 46.988 46.988 47.259 -0.271 RESID 652 (G): H 8.157 8.157 7.999 0.158 RESID 653 (A): N 121.803 121.803 124.990 -3.187 RESID 653 (A): HA 3.927 3.927 4.203 -0.276 RESID 653 (A): C 177.608 177.608 179.622 -2.014 RESID 653 (A): CA 54.647 54.647 54.636 0.010 RESID 653 (A): CB 17.557 17.557 18.346 -0.789 RESID 653 (A): H 8.050 8.050 7.776 0.274 RESID 654 (L): N 116.652 116.652 119.780 -3.128 RESID 654 (L): HA 3.952 3.952 3.871 0.081 RESID 654 (L): C 177.361 177.361 179.134 -1.773 RESID 654 (L): CA 57.262 57.262 58.181 -0.919 RESID 654 (L): CB 40.903 40.903 41.781 -0.878 RESID 654 (L): H 7.919 7.919 8.407 -0.488 RESID 655 (L): N 117.910 117.910 118.670 -0.760 RESID 655 (L): HA 3.937 3.937 3.932 0.005 RESID 655 (L): C 177.353 177.353 179.188 -1.835 RESID 655 (L): CA 57.515 57.515 57.897 -0.382 RESID 655 (L): CB 40.810 40.810 41.602 -0.792 RESID 655 (L): H 8.189 8.189 8.013 0.176 RESID 656 (L): N 118.140 118.140 119.244 -1.104 RESID 656 (L): HA 3.909 3.909 3.911 -0.002 RESID 656 (L): C 177.304 177.304 179.218 -1.914 RESID 656 (L): CA 57.497 57.497 57.811 -0.314 RESID 656 (L): CB 40.761 40.761 41.651 -0.890 RESID 656 (L): H 8.022 8.022 7.650 0.372 RESID 657 (L): N 118.079 118.079 119.823 -1.744 RESID 657 (L): HA 3.838 3.838 3.863 -0.025 RESID 657 (L): C 177.304 177.304 179.011 -1.707 RESID 657 (L): CA 57.576 57.576 58.174 -0.598 RESID 657 (L): CB 40.796 40.796 41.614 -0.818 RESID 657 (L): H 8.073 8.073 8.196 -0.123 RESID 658 (L): N 118.238 118.238 118.987 -0.749 RESID 658 (L): HA 3.923 3.923 3.899 0.024 RESID 658 (L): C 177.353 177.353 179.106 -1.753 RESID 658 (L): CA 57.509 57.509 58.189 -0.680 RESID 658 (L): CB 40.889 40.889 41.751 -0.862 RESID 658 (L): H 8.148 8.148 7.718 0.430 RESID 659 (V): N 117.951 117.951 118.773 -0.822 RESID 659 (V): HA 3.504 3.504 3.591 -0.087 RESID 659 (V): C 176.888 176.888 178.060 -1.172 RESID 659 (V): CA 66.492 66.492 66.585 -0.093 RESID 659 (V): CB 30.372 30.372 31.473 -1.101 RESID 659 (V): H 8.150 8.150 7.705 0.445 RESID 660 (V): N 119.240 119.240 120.399 -1.159 RESID 660 (V): HA 3.489 3.489 3.601 -0.112 RESID 660 (V): C 176.494 176.494 177.533 -1.039 RESID 660 (V): CA 66.350 66.350 66.434 -0.084 RESID 660 (V): CB 30.390 30.390 30.898 -0.508 RESID 660 (V): H 8.220 8.220 7.862 0.358 RESID 661 (A): N 121.414 121.414 122.417 -1.003 RESID 661 (A): HA 3.892 3.892 4.019 -0.127 RESID 661 (A): C 178.419 178.419 179.782 -1.363 RESID 661 (A): CA 55.095 55.095 55.321 -0.225 RESID 661 (A): CB 17.299 17.299 18.143 -0.844 RESID 661 (A): H 8.562 8.562 7.829 0.733 RESID 662 (L): N 117.019 117.019 118.931 -1.912 RESID 662 (L): HA 3.977 3.977 3.865 0.112 RESID 662 (L): C 178.078 178.078 179.232 -1.154 RESID 662 (L): CA 57.316 57.316 57.770 -0.454 RESID 662 (L): CB 41.039 41.039 41.661 -0.622 RESID 662 (L): H 8.460 8.460 7.958 0.501 RESID 663 (G): N 106.924 106.924 107.149 -0.225 RESID 663 (G): C 174.372 174.372 176.148 -1.776 RESID 663 (G): CA 47.099 47.099 47.243 -0.144 RESID 663 (G): H 8.683 8.683 7.884 0.799 RESID 664 (I): N 121.523 121.523 122.825 -1.302 RESID 664 (I): HA 3.699 3.699 3.655 0.044 RESID 664 (I): C 177.614 177.614 178.126 -0.512 RESID 664 (I): CA 65.035 65.035 65.024 0.011 RESID 664 (I): CB 36.832 36.832 37.668 -0.836 RESID 664 (I): H 8.750 8.750 8.127 0.623 RESID 665 (G): N 107.803 107.803 108.449 -0.646 RESID 665 (G): C 174.402 174.402 176.218 -1.816 RESID 665 (G): CA 47.209 47.209 47.368 -0.159 RESID 665 (G): H 8.689 8.689 8.350 0.339 RESID 666 (L): N 121.365 121.365 122.118 -0.753 RESID 666 (L): HA 4.035 4.035 4.093 -0.058 RESID 666 (L): C 178.291 178.291 178.950 -0.659 RESID 666 (L): CA 57.331 57.331 57.118 0.213 RESID 666 (L): CB 41.220 41.220 41.833 -0.613 RESID 666 (L): H 8.744 8.744 7.907 0.837 RESID 667 (F): N 119.838 119.838 121.586 -1.748 RESID 667 (F): HA 4.091 4.091 4.400 -0.309 RESID 667 (F): C 176.965 176.965 177.375 -0.410 RESID 667 (F): CA 61.031 61.031 61.259 -0.228 RESID 667 (F): CB 38.761 38.761 39.573 -0.812 RESID 667 (F): H 8.454 8.454 8.532 -0.078 RESID 668 (M): N 116.868 116.868 117.039 -0.171 RESID 668 (M): HA 4.035 4.035 3.984 0.051 RESID 668 (M): C 177.678 177.678 178.371 -0.693 RESID 668 (M): CA 57.405 57.405 59.048 -1.643 RESID 668 (M): CB 31.739 31.739 32.792 -1.053 RESID 668 (M): H 8.701 8.701 8.530 0.171 RESID 669 (R): N 118.600 118.600 116.248 2.352 RESID 669 (R): HA 4.135 4.135 4.123 0.012 RESID 669 (R): C 177.120 177.120 177.142 -0.022 RESID 669 (R): CA 57.252 57.252 57.624 -0.372 RESID 669 (R): CB 29.504 29.504 30.804 -1.300 RESID 669 (R): H 8.044 8.044 7.618 0.426 RESID 670 (R): N 118.124 118.124 118.583 -0.459 RESID 670 (R): HA 4.125 4.125 4.438 -0.313 RESID 670 (R): C 176.240 176.240 174.014 2.226 RESID 670 (R): CA 56.738 56.738 54.850 1.887 RESID 670 (R): CB 29.467 29.467 31.270 -1.804 RESID 670 (R): H 7.864 7.864 7.586 0.278 RESID 671 (R): N 117.904 117.904 125.255 -7.351 RESID 671 (R): HA 4.086 4.086 4.137 -0.051 RESID 671 (R): C 175.233 175.233 175.294 -0.061 RESID 671 (R): CA 55.731 55.731 55.278 0.453 RESID 671 (R): CB 29.494 29.494 30.592 -1.098 RESID 671 (R): H 7.677 7.677 8.325 -0.648 RESID 672 (H): N 117.048 117.048 122.720 -5.672 RESID 672 (H): HA 4.603 4.603 4.721 -0.118 RESID 672 (H): C 173.634 173.634 174.619 -0.985 RESID 672 (H): CA 54.841 54.841 54.065 0.776 RESID 672 (H): CB 28.186 28.186 29.326 -1.140 RESID 672 (H): H 7.920 7.920 8.227 -0.307 RESID 673 (I): N 120.795 120.795 126.064 -5.269 RESID 673 (I): HA 4.074 4.074 4.224 -0.150 RESID 673 (I): C 174.922 174.922 175.339 -0.417 RESID 673 (I): CA 60.777 60.777 61.046 -0.269 RESID 673 (I): CB 37.836 37.836 38.141 -0.305 RESID 673 (I): H 7.900 7.900 8.415 -0.515 RESID 674 (V): N 122.867 122.867 123.310 -0.443 RESID 674 (V): HA 4.081 4.081 4.504 -0.423 RESID 674 (V): C 174.876 174.876 175.542 -0.666 RESID 674 (V): CA 61.370 61.370 61.310 0.060 RESID 674 (V): CB 31.994 31.994 33.583 -1.589 RESID 674 (V): H 8.003 8.003 8.240 -0.237 RESID 675 (R): N 124.866 124.866 125.232 -0.366 RESID 675 (R): HA 4.057 4.057 4.323 -0.266 RESID 675 (R): C 174.922 174.922 176.682 -1.760 RESID 675 (R): CA 55.184 55.184 57.066 -1.883 RESID 675 (R): CB 30.316 30.316 30.586 -0.270 RESID 675 (R): H 8.266 8.266 8.574 -0.308 RESID 676 (K): N 123.517 123.517 121.802 1.715 RESID 676 (K): HA 4.265 4.265 4.226 0.039 RESID 676 (K): C 174.625 174.625 176.930 -2.305 RESID 676 (K): CA 55.753 55.753 56.875 -1.122 RESID 676 (K): CB 30.281 30.281 32.829 -2.548 RESID 676 (K): H 8.260 8.260 8.126 0.134 N HA C CA CB H RESID 636 (C): -0.546 0.331 -1.086 -5.072 11.766 -0.041 RESID 637 (P): ----- 0.069 -0.179 -1.258 -0.445 ----- RESID 638 (T): 2.629 0.317 0.152 -1.499 1.904 0.196 RESID 639 (N): 2.741 0.256 -1.622 -1.155 -0.571 0.337 RESID 640 (G): 2.588 ----- -2.030 0.114 ----- -0.683 RESID 641 (P): ----- -0.116 0.175 -0.757 -0.893 ----- RESID 642 (K): 1.602 -0.203 0.156 -0.681 -1.664 0.349 RESID 643 (I): -2.152 -0.114 -1.288 -1.896 0.015 -0.453 RESID 644 (P): ----- -0.104 -2.074 0.046 -0.875 ----- RESID 645 (S): 1.386 0.082 -1.599 -1.949 0.208 -0.240 RESID 646 (I): -1.029 0.285 -2.244 -1.385 0.662 0.311 RESID 647 (A): -0.239 0.268 -2.551 -1.880 0.199 0.420 RESID 648 (T): -3.248 0.117 -1.996 -3.650 -0.148 0.001 RESID 649 (G): -0.577 ----- -2.421 -0.864 ----- 0.602 RESID 650 (M): -1.968 -0.132 -2.017 0.893 0.518 0.749 RESID 651 (V): -1.151 -0.143 -1.635 -0.040 -0.175 -0.727 RESID 652 (G): -1.002 ----- -2.061 -0.271 ----- 0.158 RESID 653 (A): -3.187 -0.276 -2.014 0.010 -0.789 0.274 RESID 654 (L): -3.128 0.081 -1.773 -0.919 -0.878 -0.488 RESID 655 (L): -0.760 0.005 -1.835 -0.382 -0.792 0.176 RESID 656 (L): -1.104 -0.002 -1.914 -0.314 -0.890 0.372 RESID 657 (L): -1.744 -0.025 -1.707 -0.598 -0.818 -0.123 RESID 658 (L): -0.749 0.024 -1.753 -0.680 -0.862 0.430 RESID 659 (V): -0.822 -0.087 -1.172 -0.093 -1.101 0.445 RESID 660 (V): -1.159 -0.112 -1.039 -0.084 -0.508 0.358 RESID 661 (A): -1.003 -0.127 -1.363 -0.225 -0.844 0.733 RESID 662 (L): -1.912 0.112 -1.154 -0.454 -0.622 0.501 RESID 663 (G): -0.225 ----- -1.776 -0.144 ----- 0.799 RESID 664 (I): -1.302 0.044 -0.512 0.011 -0.836 0.623 RESID 665 (G): -0.646 ----- -1.816 -0.159 ----- 0.339 RESID 666 (L): -0.753 -0.058 -0.659 0.213 -0.613 0.837 RESID 667 (F): -1.748 -0.309 -0.410 -0.228 -0.812 -0.078 RESID 668 (M): -0.171 0.051 -0.693 -1.643 -1.053 0.171 RESID 669 (R): 2.352 0.012 -0.022 -0.372 -1.300 0.426 RESID 670 (R): -0.459 -0.313 2.226 1.887 -1.804 0.278 RESID 671 (R): -7.351 -0.051 -0.061 0.453 -1.098 -0.648 RESID 672 (H): -5.672 -0.118 -0.985 0.776 -1.140 -0.307 RESID 673 (I): -5.269 -0.150 -0.417 -0.269 -0.305 -0.515 RESID 674 (V): -0.443 -0.423 -0.666 0.060 -1.589 -0.237 RESID 675 (R): -0.366 -0.266 -1.760 -1.883 -0.270 -0.308 RESID 676 (K): 1.715 0.039 -2.305 -1.122 -2.548 0.134 DATA CS_STAT_INFO N RMS: 2.470 ppm Count: 39 Average Difference: 1.082 +/- 2.250 ppm DATA CS_STAT_INFO HA RMS: 0.191 ppm Count: 48 Average Difference: 0.018 +/- 0.192 ppm DATA CS_STAT_INFO C RMS: 1.536 ppm Count: 42 Average Difference: 1.217 +/- 0.948 ppm DATA CS_STAT_INFO CA RMS: 1.331 ppm Count: 42 Average Difference: 0.667 +/- 1.166 ppm DATA CS_STAT_INFO CB RMS: 2.199 ppm Count: 36 Average Difference: 0.305 +/- 2.208 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 39 Average Difference: -0.125 +/- 0.433 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 112.408 -3.591 RESID 635 (G): C 172.499 172.499 174.504 -2.005 RESID 635 (G): CA 44.269 44.269 44.746 -0.477 RESID 635 (G): H 8.390 8.390 8.739 -0.349 RESID 636 (C): N 120.634 120.634 120.504 0.130 RESID 636 (C): HA 5.022 5.022 4.197 0.825 RESID 636 (C): C 172.181 172.181 174.415 -2.234 RESID 636 (C): CA 52.594 52.594 58.170 -5.576 RESID 636 (C): CB 39.488 39.488 26.717 12.771 RESID 636 (C): H 8.327 8.327 8.194 0.133 RESID 637 (P): HA 4.500 4.500 4.339 0.161 RESID 637 (P): C 176.215 176.215 176.766 -0.551 RESID 637 (P): CA 62.678 62.678 64.612 -1.934 RESID 637 (P): CB 31.342 31.342 31.699 -0.357 RESID 638 (T): N 113.690 113.690 113.248 0.442 RESID 638 (T): HA 4.305 4.305 4.174 0.131 RESID 638 (T): C 173.495 173.495 174.154 -0.659 RESID 638 (T): CA 60.998 60.998 64.317 -3.319 RESID 638 (T): CB 68.954 68.954 68.745 0.209 RESID 638 (T): H 8.114 8.114 8.030 0.084 RESID 639 (N): N 120.695 120.695 120.106 0.589 RESID 639 (N): HA 4.773 4.773 4.807 -0.034 RESID 639 (N): C 174.216 174.216 174.318 -0.102 RESID 639 (N): CA 52.357 52.357 52.806 -0.449 RESID 639 (N): CB 38.581 38.581 39.207 -0.626 RESID 639 (N): H 8.301 8.301 7.604 0.697 RESID 640 (G): N 108.827 108.827 111.539 -2.712 RESID 640 (G): C 170.506 170.506 172.476 -1.970 RESID 640 (G): CA 43.855 43.855 45.758 -1.903 RESID 640 (G): H 8.111 8.111 8.347 -0.236 RESID 641 (P): HA 4.452 4.452 4.546 -0.094 RESID 641 (P): C 175.669 175.669 175.747 -0.078 RESID 641 (P): CA 62.075 62.075 63.039 -0.964 RESID 641 (P): CB 31.488 31.488 30.572 0.916 RESID 642 (K): N 121.521 121.521 122.612 -1.091 RESID 642 (K): HA 4.326 4.326 4.503 -0.177 RESID 642 (K): C 175.106 175.106 175.764 -0.658 RESID 642 (K): CA 55.103 55.103 55.493 -0.390 RESID 642 (K): CB 32.370 32.370 34.684 -2.314 RESID 642 (K): H 8.417 8.417 8.052 0.365 RESID 643 (I): N 121.410 121.410 122.532 -1.122 RESID 643 (I): HA 4.335 4.335 3.891 0.444 RESID 643 (I): C 173.587 173.587 174.615 -1.028 RESID 643 (I): CA 57.874 57.874 60.786 -2.912 RESID 643 (I): CB 37.618 37.618 36.876 0.742 RESID 643 (I): H 8.069 8.069 8.577 -0.508 RESID 644 (P): HA 4.453 4.453 4.607 -0.154 RESID 644 (P): C 175.623 175.623 177.805 -2.182 RESID 644 (P): CA 62.459 62.459 62.448 0.011 RESID 644 (P): CB 31.508 31.508 32.400 -0.892 RESID 645 (S): N 115.445 115.445 113.978 1.467 RESID 645 (S): HA 4.374 4.374 4.288 0.086 RESID 645 (S): C 174.611 174.611 176.329 -1.718 RESID 645 (S): CA 58.566 58.566 60.686 -2.120 RESID 645 (S): CB 62.842 62.842 62.468 0.374 RESID 645 (S): H 8.267 8.267 8.556 -0.289 RESID 646 (I): N 120.612 120.612 122.272 -1.660 RESID 646 (I): HA 4.109 4.109 3.818 0.291 RESID 646 (I): C 174.703 174.703 176.911 -2.208 RESID 646 (I): CA 61.222 61.222 62.682 -1.460 RESID 646 (I): CB 37.660 37.660 37.169 0.492 RESID 646 (I): H 8.252 8.252 7.923 0.329 RESID 647 (A): N 123.224 123.224 122.773 0.451 RESID 647 (A): HA 4.163 4.163 3.926 0.237 RESID 647 (A): C 176.526 176.526 179.161 -2.635 RESID 647 (A): CA 53.184 53.184 55.320 -2.136 RESID 647 (A): CB 18.249 18.249 17.905 0.344 RESID 647 (A): H 8.084 8.084 7.621 0.463 RESID 648 (T): N 111.699 111.699 114.669 -2.970 RESID 648 (T): HA 4.021 4.021 3.920 0.101 RESID 648 (T): C 175.018 175.018 177.053 -2.035 RESID 648 (T): CA 63.554 63.554 66.734 -3.180 RESID 648 (T): CB 68.098 68.098 68.196 -0.098 RESID 648 (T): H 7.757 7.757 7.717 0.040 RESID 649 (G): N 108.587 108.587 109.182 -0.595 RESID 649 (G): C 173.686 173.686 176.104 -2.418 RESID 649 (G): CA 45.944 45.944 46.803 -0.859 RESID 649 (G): H 8.423 8.423 7.938 0.485 RESID 650 (M): N 119.486 119.486 121.770 -2.284 RESID 650 (M): HA 4.135 4.135 4.261 -0.126 RESID 650 (M): C 176.632 176.632 178.645 -2.013 RESID 650 (M): CA 57.749 57.749 56.681 1.068 RESID 650 (M): CB 32.067 32.067 31.330 0.737 RESID 650 (M): H 8.332 8.332 7.537 0.795 RESID 651 (V): N 118.009 118.009 118.584 -0.575 RESID 651 (V): HA 3.540 3.540 3.664 -0.124 RESID 651 (V): C 176.672 176.672 178.432 -1.760 RESID 651 (V): CA 66.279 66.279 67.343 -1.064 RESID 651 (V): CB 30.298 30.298 30.731 -0.433 RESID 651 (V): H 8.038 8.038 8.640 -0.602 RESID 652 (G): N 105.785 105.785 106.844 -1.059 RESID 652 (G): C 173.359 173.359 175.386 -2.027 RESID 652 (G): CA 46.988 46.988 46.973 0.015 RESID 652 (G): H 8.157 8.157 8.048 0.109 RESID 653 (A): N 121.803 121.803 125.217 -3.414 RESID 653 (A): HA 3.927 3.927 4.214 -0.287 RESID 653 (A): C 177.608 177.608 179.676 -2.068 RESID 653 (A): CA 54.647 54.647 54.657 -0.010 RESID 653 (A): CB 17.557 17.557 18.339 -0.782 RESID 653 (A): H 8.050 8.050 7.929 0.121 RESID 654 (L): N 116.652 116.652 119.528 -2.876 RESID 654 (L): HA 3.952 3.952 3.901 0.051 RESID 654 (L): C 177.361 177.361 179.124 -1.763 RESID 654 (L): CA 57.262 57.262 58.159 -0.897 RESID 654 (L): CB 40.903 40.903 41.791 -0.888 RESID 654 (L): H 7.919 7.919 8.404 -0.485 RESID 655 (L): N 117.910 117.910 118.634 -0.724 RESID 655 (L): HA 3.937 3.937 3.949 -0.012 RESID 655 (L): C 177.353 177.353 179.162 -1.809 RESID 655 (L): CA 57.515 57.515 57.872 -0.357 RESID 655 (L): CB 40.810 40.810 41.528 -0.718 RESID 655 (L): H 8.189 8.189 7.694 0.495 RESID 656 (L): N 118.140 118.140 119.263 -1.123 RESID 656 (L): HA 3.909 3.909 3.895 0.014 RESID 656 (L): C 177.304 177.304 179.155 -1.851 RESID 656 (L): CA 57.497 57.497 57.856 -0.359 RESID 656 (L): CB 40.761 40.761 41.617 -0.856 RESID 656 (L): H 8.022 8.022 7.821 0.201 RESID 657 (L): N 118.079 118.079 119.596 -1.517 RESID 657 (L): HA 3.838 3.838 3.839 -0.001 RESID 657 (L): C 177.304 177.304 178.998 -1.694 RESID 657 (L): CA 57.576 57.576 58.215 -0.639 RESID 657 (L): CB 40.796 40.796 41.593 -0.797 RESID 657 (L): H 8.073 8.073 8.260 -0.187 RESID 658 (L): N 118.238 118.238 118.901 -0.663 RESID 658 (L): HA 3.923 3.923 3.898 0.025 RESID 658 (L): C 177.353 177.353 179.187 -1.834 RESID 658 (L): CA 57.509 57.509 58.123 -0.614 RESID 658 (L): CB 40.889 40.889 41.584 -0.695 RESID 658 (L): H 8.148 8.148 7.691 0.457 RESID 659 (V): N 117.951 117.951 118.495 -0.544 RESID 659 (V): HA 3.504 3.504 3.644 -0.140 RESID 659 (V): C 176.888 176.888 178.367 -1.479 RESID 659 (V): CA 66.492 66.492 66.582 -0.090 RESID 659 (V): CB 30.372 30.372 31.031 -0.659 RESID 659 (V): H 8.150 8.150 7.716 0.434 RESID 660 (V): N 119.240 119.240 121.100 -1.860 RESID 660 (V): HA 3.489 3.489 3.624 -0.135 RESID 660 (V): C 176.494 176.494 177.695 -1.201 RESID 660 (V): CA 66.350 66.350 66.587 -0.237 RESID 660 (V): CB 30.390 30.390 30.659 -0.269 RESID 660 (V): H 8.220 8.220 8.284 -0.064 RESID 661 (A): N 121.414 121.414 122.453 -1.039 RESID 661 (A): HA 3.892 3.892 4.019 -0.127 RESID 661 (A): C 178.419 178.419 179.838 -1.419 RESID 661 (A): CA 55.095 55.095 55.373 -0.278 RESID 661 (A): CB 17.299 17.299 18.156 -0.857 RESID 661 (A): H 8.562 8.562 8.085 0.477 RESID 662 (L): N 117.019 117.019 118.821 -1.802 RESID 662 (L): HA 3.977 3.977 3.875 0.102 RESID 662 (L): C 178.078 178.078 179.270 -1.192 RESID 662 (L): CA 57.316 57.316 57.655 -0.339 RESID 662 (L): CB 41.039 41.039 41.678 -0.639 RESID 662 (L): H 8.460 8.460 7.947 0.513 RESID 663 (G): N 106.924 106.924 107.266 -0.342 RESID 663 (G): C 174.372 174.372 176.153 -1.781 RESID 663 (G): CA 47.099 47.099 47.239 -0.140 RESID 663 (G): H 8.683 8.683 8.038 0.645 RESID 664 (I): N 121.523 121.523 122.753 -1.230 RESID 664 (I): HA 3.699 3.699 3.686 0.013 RESID 664 (I): C 177.614 177.614 178.156 -0.542 RESID 664 (I): CA 65.035 65.035 64.951 0.084 RESID 664 (I): CB 36.832 36.832 37.687 -0.855 RESID 664 (I): H 8.750 8.750 8.353 0.397 RESID 665 (G): N 107.803 107.803 108.546 -0.743 RESID 665 (G): C 174.402 174.402 176.166 -1.764 RESID 665 (G): CA 47.209 47.209 47.354 -0.145 RESID 665 (G): H 8.689 8.689 8.336 0.353 RESID 666 (L): N 121.365 121.365 122.122 -0.757 RESID 666 (L): HA 4.035 4.035 4.144 -0.109 RESID 666 (L): C 178.291 178.291 178.904 -0.613 RESID 666 (L): CA 57.331 57.331 57.133 0.198 RESID 666 (L): CB 41.220 41.220 41.837 -0.617 RESID 666 (L): H 8.744 8.744 7.933 0.811 RESID 667 (F): N 119.838 119.838 120.621 -0.783 RESID 667 (F): HA 4.091 4.091 4.361 -0.270 RESID 667 (F): C 176.965 176.965 176.392 0.573 RESID 667 (F): CA 61.031 61.031 60.804 0.227 RESID 667 (F): CB 38.761 38.761 39.651 -0.890 RESID 667 (F): H 8.454 8.454 8.319 0.135 RESID 668 (M): N 116.868 116.868 116.858 0.010 RESID 668 (M): HA 4.035 4.035 4.082 -0.047 RESID 668 (M): C 177.678 177.678 178.352 -0.674 RESID 668 (M): CA 57.405 57.405 58.235 -0.830 RESID 668 (M): CB 31.739 31.739 32.882 -1.143 RESID 668 (M): H 8.701 8.701 8.416 0.285 RESID 669 (R): N 118.600 118.600 116.795 1.805 RESID 669 (R): HA 4.135 4.135 4.135 0.000 RESID 669 (R): C 177.120 177.120 177.367 -0.247 RESID 669 (R): CA 57.252 57.252 57.657 -0.405 RESID 669 (R): CB 29.504 29.504 30.919 -1.415 RESID 669 (R): H 8.044 8.044 7.835 0.209 RESID 670 (R): N 118.124 118.124 117.834 0.290 RESID 670 (R): HA 4.125 4.125 4.490 -0.365 RESID 670 (R): C 176.240 176.240 174.250 1.990 RESID 670 (R): CA 56.738 56.738 54.873 1.865 RESID 670 (R): CB 29.467 29.467 31.204 -1.737 RESID 670 (R): H 7.864 7.864 8.065 -0.201 RESID 671 (R): N 117.904 117.904 125.897 -7.993 RESID 671 (R): HA 4.086 4.086 4.355 -0.269 RESID 671 (R): C 175.233 175.233 174.757 0.476 RESID 671 (R): CA 55.731 55.731 55.668 0.063 RESID 671 (R): CB 29.494 29.494 30.517 -1.023 RESID 671 (R): H 7.677 7.677 8.469 -0.792 RESID 672 (H): N 117.048 117.048 127.777 -10.729 RESID 672 (H): HA 4.603 4.603 4.723 -0.120 RESID 672 (H): C 173.634 173.634 173.879 -0.245 RESID 672 (H): CA 54.841 54.841 55.539 -0.698 RESID 672 (H): CB 28.186 28.186 30.209 -2.023 RESID 672 (H): H 7.920 7.920 8.647 -0.727 RESID 673 (I): N 120.795 120.795 127.825 -7.030 RESID 673 (I): HA 4.074 4.074 4.409 -0.335 RESID 673 (I): C 174.922 174.922 175.781 -0.859 RESID 673 (I): CA 60.777 60.777 59.853 0.924 RESID 673 (I): CB 37.836 37.836 40.337 -2.502 RESID 673 (I): H 7.900 7.900 8.583 -0.683 RESID 674 (V): N 122.867 122.867 124.995 -2.128 RESID 674 (V): HA 4.081 4.081 4.186 -0.105 RESID 674 (V): C 174.876 174.876 175.522 -0.646 RESID 674 (V): CA 61.370 61.370 62.411 -1.041 RESID 674 (V): CB 31.994 31.994 32.664 -0.670 RESID 674 (V): H 8.003 8.003 8.164 -0.161 RESID 675 (R): N 124.866 124.866 124.311 0.555 RESID 675 (R): HA 4.057 4.057 4.729 -0.672 RESID 675 (R): C 174.922 174.922 175.267 -0.345 RESID 675 (R): CA 55.184 55.184 55.348 -0.164 RESID 675 (R): CB 30.316 30.316 31.574 -1.258 RESID 675 (R): H 8.266 8.266 8.372 -0.106 RESID 676 (K): N 123.517 123.517 122.023 1.494 RESID 676 (K): HA 4.265 4.265 4.723 -0.458 RESID 676 (K): C 174.625 174.625 176.767 -2.142 RESID 676 (K): CA 55.753 55.753 55.591 0.162 RESID 676 (K): CB 30.281 30.281 33.584 -3.303 RESID 676 (K): H 8.260 8.260 8.480 -0.220 N HA C CA CB H RESID 636 (C): 0.130 0.825 -2.234 -5.576 12.771 0.133 RESID 637 (P): ----- 0.161 -0.551 -1.934 -0.357 ----- RESID 638 (T): 0.442 0.131 -0.659 -3.319 0.209 0.084 RESID 639 (N): 0.589 -0.034 -0.102 -0.449 -0.626 0.697 RESID 640 (G): -2.712 ----- -1.970 -1.903 ----- -0.236 RESID 641 (P): ----- -0.094 -0.078 -0.964 0.916 ----- RESID 642 (K): -1.091 -0.177 -0.658 -0.390 -2.314 0.365 RESID 643 (I): -1.122 0.444 -1.028 -2.912 0.742 -0.508 RESID 644 (P): ----- -0.154 -2.182 0.011 -0.892 ----- RESID 645 (S): 1.467 0.086 -1.718 -2.120 0.374 -0.289 RESID 646 (I): -1.660 0.291 -2.208 -1.460 0.492 0.329 RESID 647 (A): 0.451 0.237 -2.635 -2.136 0.344 0.463 RESID 648 (T): -2.970 0.101 -2.035 -3.180 -0.098 0.040 RESID 649 (G): -0.595 ----- -2.418 -0.859 ----- 0.485 RESID 650 (M): -2.284 -0.126 -2.013 1.068 0.737 0.795 RESID 651 (V): -0.575 -0.124 -1.760 -1.064 -0.433 -0.602 RESID 652 (G): -1.059 ----- -2.027 0.015 ----- 0.109 RESID 653 (A): -3.414 -0.287 -2.068 -0.010 -0.782 0.121 RESID 654 (L): -2.876 0.051 -1.763 -0.897 -0.888 -0.485 RESID 655 (L): -0.724 -0.012 -1.809 -0.357 -0.718 0.495 RESID 656 (L): -1.123 0.014 -1.851 -0.359 -0.856 0.201 RESID 657 (L): -1.517 -0.001 -1.694 -0.639 -0.797 -0.187 RESID 658 (L): -0.663 0.025 -1.834 -0.614 -0.695 0.457 RESID 659 (V): -0.544 -0.140 -1.479 -0.090 -0.659 0.434 RESID 660 (V): -1.860 -0.135 -1.201 -0.237 -0.269 -0.064 RESID 661 (A): -1.039 -0.127 -1.419 -0.278 -0.857 0.477 RESID 662 (L): -1.802 0.102 -1.192 -0.339 -0.639 0.513 RESID 663 (G): -0.342 ----- -1.781 -0.140 ----- 0.645 RESID 664 (I): -1.230 0.013 -0.542 0.084 -0.855 0.397 RESID 665 (G): -0.743 ----- -1.764 -0.145 ----- 0.353 RESID 666 (L): -0.757 -0.109 -0.613 0.198 -0.617 0.811 RESID 667 (F): -0.783 -0.270 0.573 0.227 -0.890 0.135 RESID 668 (M): 0.010 -0.047 -0.674 -0.830 -1.143 0.285 RESID 669 (R): 1.805 0.000 -0.247 -0.405 -1.415 0.209 RESID 670 (R): 0.290 -0.365 1.990 1.865 -1.737 -0.201 RESID 671 (R): -7.993 -0.269 0.476 0.063 -1.023 -0.792 RESID 672 (H): -10.729 -0.120 -0.245 -0.698 -2.023 -0.727 RESID 673 (I): -7.030 -0.335 -0.859 0.924 -2.502 -0.683 RESID 674 (V): -2.128 -0.105 -0.646 -1.041 -0.670 -0.161 RESID 675 (R): 0.555 -0.672 -0.345 -0.164 -1.258 -0.106 RESID 676 (K): 1.494 -0.458 -2.142 0.162 -3.303 -0.220 DATA CS_STAT_INFO N RMS: 2.860 ppm Count: 39 Average Difference: 1.480 +/- 2.479 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 48 Average Difference: 0.022 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 1.552 ppm Count: 42 Average Difference: 1.224 +/- 0.966 ppm DATA CS_STAT_INFO CA RMS: 1.487 ppm Count: 42 Average Difference: 0.747 +/- 1.301 ppm DATA CS_STAT_INFO CB RMS: 2.418 ppm Count: 36 Average Difference: 0.354 +/- 2.426 ppm DATA CS_STAT_INFO HN RMS: 0.437 ppm Count: 39 Average Difference: -0.088 +/- 0.433 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 110.623 -1.806 RESID 635 (G): C 172.499 172.499 173.569 -1.070 RESID 635 (G): CA 44.269 44.269 44.799 -0.530 RESID 635 (G): H 8.390 8.390 8.548 -0.158 RESID 636 (C): N 120.634 120.634 119.452 1.182 RESID 636 (C): HA 5.022 5.022 4.775 0.247 RESID 636 (C): C 172.181 172.181 172.785 -0.604 RESID 636 (C): CA 52.594 52.594 57.402 -4.808 RESID 636 (C): CB 39.488 39.488 28.989 10.499 RESID 636 (C): H 8.327 8.327 8.369 -0.042 RESID 637 (P): HA 4.500 4.500 4.407 0.093 RESID 637 (P): C 176.215 176.215 176.561 -0.346 RESID 637 (P): CA 62.678 62.678 63.177 -0.499 RESID 637 (P): CB 31.342 31.342 30.121 1.221 RESID 638 (T): N 113.690 113.690 116.565 -2.875 RESID 638 (T): HA 4.305 4.305 3.913 0.392 RESID 638 (T): C 173.495 173.495 173.789 -0.294 RESID 638 (T): CA 60.998 60.998 63.258 -2.260 RESID 638 (T): CB 68.954 68.954 68.123 0.831 RESID 638 (T): H 8.114 8.114 8.336 -0.222 RESID 639 (N): N 120.695 120.695 118.538 2.157 RESID 639 (N): HA 4.773 4.773 4.897 -0.124 RESID 639 (N): C 174.216 174.216 174.225 -0.009 RESID 639 (N): CA 52.357 52.357 52.225 0.132 RESID 639 (N): CB 38.581 38.581 40.584 -2.003 RESID 639 (N): H 8.301 8.301 7.875 0.426 RESID 640 (G): N 108.827 108.827 107.376 1.451 RESID 640 (G): C 170.506 170.506 172.007 -1.501 RESID 640 (G): CA 43.855 43.855 44.948 -1.093 RESID 640 (G): H 8.111 8.111 8.224 -0.113 RESID 641 (P): HA 4.452 4.452 4.568 -0.116 RESID 641 (P): C 175.669 175.669 176.172 -0.503 RESID 641 (P): CA 62.075 62.075 62.823 -0.748 RESID 641 (P): CB 31.488 31.488 31.896 -0.408 RESID 642 (K): N 121.521 121.521 124.005 -2.484 RESID 642 (K): HA 4.326 4.326 4.427 -0.101 RESID 642 (K): C 175.106 175.106 175.629 -0.523 RESID 642 (K): CA 55.103 55.103 55.864 -0.761 RESID 642 (K): CB 32.370 32.370 32.994 -0.624 RESID 642 (K): H 8.417 8.417 8.372 0.045 RESID 643 (I): N 121.410 121.410 120.293 1.117 RESID 643 (I): HA 4.335 4.335 3.851 0.484 RESID 643 (I): C 173.587 173.587 174.082 -0.495 RESID 643 (I): CA 57.874 57.874 60.787 -2.913 RESID 643 (I): CB 37.618 37.618 36.672 0.946 RESID 643 (I): H 8.069 8.069 7.744 0.325 RESID 644 (P): HA 4.453 4.453 4.599 -0.146 RESID 644 (P): C 175.623 175.623 177.836 -2.213 RESID 644 (P): CA 62.459 62.459 62.493 -0.035 RESID 644 (P): CB 31.508 31.508 32.363 -0.855 RESID 645 (S): N 115.445 115.445 113.943 1.502 RESID 645 (S): HA 4.374 4.374 4.288 0.086 RESID 645 (S): C 174.611 174.611 176.305 -1.694 RESID 645 (S): CA 58.566 58.566 60.718 -2.152 RESID 645 (S): CB 62.842 62.842 62.660 0.182 RESID 645 (S): H 8.267 8.267 8.501 -0.234 RESID 646 (I): N 120.612 120.612 121.698 -1.086 RESID 646 (I): HA 4.109 4.109 3.841 0.268 RESID 646 (I): C 174.703 174.703 176.913 -2.210 RESID 646 (I): CA 61.222 61.222 62.550 -1.328 RESID 646 (I): CB 37.660 37.660 36.981 0.679 RESID 646 (I): H 8.252 8.252 7.962 0.290 RESID 647 (A): N 123.224 123.224 123.016 0.208 RESID 647 (A): HA 4.163 4.163 3.962 0.201 RESID 647 (A): C 176.526 176.526 178.956 -2.430 RESID 647 (A): CA 53.184 53.184 55.282 -2.098 RESID 647 (A): CB 18.249 18.249 17.996 0.253 RESID 647 (A): H 8.084 8.084 7.670 0.414 RESID 648 (T): N 111.699 111.699 115.060 -3.361 RESID 648 (T): HA 4.021 4.021 3.858 0.163 RESID 648 (T): C 175.018 175.018 176.975 -1.957 RESID 648 (T): CA 63.554 63.554 68.111 -4.557 RESID 648 (T): CB 68.098 68.098 68.495 -0.397 RESID 648 (T): H 7.757 7.757 7.758 -0.001 RESID 649 (G): N 108.587 108.587 109.167 -0.580 RESID 649 (G): C 173.686 173.686 176.074 -2.388 RESID 649 (G): CA 45.944 45.944 46.726 -0.782 RESID 649 (G): H 8.423 8.423 7.769 0.654 RESID 650 (M): N 119.486 119.486 121.401 -1.915 RESID 650 (M): HA 4.135 4.135 4.265 -0.130 RESID 650 (M): C 176.632 176.632 178.692 -2.060 RESID 650 (M): CA 57.749 57.749 56.916 0.833 RESID 650 (M): CB 32.067 32.067 31.604 0.463 RESID 650 (M): H 8.332 8.332 7.601 0.731 RESID 651 (V): N 118.009 118.009 119.023 -1.014 RESID 651 (V): HA 3.540 3.540 3.707 -0.167 RESID 651 (V): C 176.672 176.672 178.207 -1.535 RESID 651 (V): CA 66.279 66.279 66.166 0.113 RESID 651 (V): CB 30.298 30.298 30.502 -0.204 RESID 651 (V): H 8.038 8.038 8.722 -0.684 RESID 652 (G): N 105.785 105.785 107.209 -1.424 RESID 652 (G): C 173.359 173.359 175.459 -2.100 RESID 652 (G): CA 46.988 46.988 47.377 -0.389 RESID 652 (G): H 8.157 8.157 8.009 0.148 RESID 653 (A): N 121.803 121.803 124.808 -3.005 RESID 653 (A): HA 3.927 3.927 4.197 -0.270 RESID 653 (A): C 177.608 177.608 179.672 -2.064 RESID 653 (A): CA 54.647 54.647 54.644 0.003 RESID 653 (A): CB 17.557 17.557 18.360 -0.803 RESID 653 (A): H 8.050 8.050 7.747 0.303 RESID 654 (L): N 116.652 116.652 119.786 -3.134 RESID 654 (L): HA 3.952 3.952 3.884 0.068 RESID 654 (L): C 177.361 177.361 179.136 -1.775 RESID 654 (L): CA 57.262 57.262 58.128 -0.866 RESID 654 (L): CB 40.903 40.903 41.795 -0.892 RESID 654 (L): H 7.919 7.919 8.241 -0.322 RESID 655 (L): N 117.910 117.910 118.758 -0.848 RESID 655 (L): HA 3.937 3.937 3.937 0.000 RESID 655 (L): C 177.353 177.353 179.223 -1.870 RESID 655 (L): CA 57.515 57.515 57.923 -0.408 RESID 655 (L): CB 40.810 40.810 41.615 -0.805 RESID 655 (L): H 8.189 8.189 8.296 -0.107 RESID 656 (L): N 118.140 118.140 119.185 -1.045 RESID 656 (L): HA 3.909 3.909 3.911 -0.002 RESID 656 (L): C 177.304 177.304 179.171 -1.867 RESID 656 (L): CA 57.497 57.497 57.805 -0.308 RESID 656 (L): CB 40.761 40.761 41.658 -0.897 RESID 656 (L): H 8.022 8.022 7.747 0.275 RESID 657 (L): N 118.079 118.079 119.870 -1.791 RESID 657 (L): HA 3.838 3.838 3.858 -0.020 RESID 657 (L): C 177.304 177.304 178.988 -1.684 RESID 657 (L): CA 57.576 57.576 58.242 -0.666 RESID 657 (L): CB 40.796 40.796 41.625 -0.829 RESID 657 (L): H 8.073 8.073 8.251 -0.178 RESID 658 (L): N 118.238 118.238 118.906 -0.668 RESID 658 (L): HA 3.923 3.923 3.923 0.000 RESID 658 (L): C 177.353 177.353 179.206 -1.853 RESID 658 (L): CA 57.509 57.509 58.025 -0.516 RESID 658 (L): CB 40.889 40.889 41.599 -0.710 RESID 658 (L): H 8.148 8.148 7.707 0.441 RESID 659 (V): N 117.951 117.951 118.800 -0.849 RESID 659 (V): HA 3.504 3.504 3.685 -0.181 RESID 659 (V): C 176.888 176.888 178.340 -1.452 RESID 659 (V): CA 66.492 66.492 66.396 0.096 RESID 659 (V): CB 30.372 30.372 30.721 -0.349 RESID 659 (V): H 8.150 8.150 7.740 0.410 RESID 660 (V): N 119.240 119.240 120.849 -1.609 RESID 660 (V): HA 3.489 3.489 3.624 -0.135 RESID 660 (V): C 176.494 176.494 177.939 -1.445 RESID 660 (V): CA 66.350 66.350 66.546 -0.196 RESID 660 (V): CB 30.390 30.390 30.504 -0.114 RESID 660 (V): H 8.220 8.220 8.165 0.055 RESID 661 (A): N 121.414 121.414 122.745 -1.331 RESID 661 (A): HA 3.892 3.892 4.008 -0.116 RESID 661 (A): C 178.419 178.419 179.878 -1.459 RESID 661 (A): CA 55.095 55.095 55.405 -0.310 RESID 661 (A): CB 17.299 17.299 18.214 -0.915 RESID 661 (A): H 8.562 8.562 7.834 0.728 RESID 662 (L): N 117.019 117.019 118.806 -1.787 RESID 662 (L): HA 3.977 3.977 3.882 0.095 RESID 662 (L): C 178.078 178.078 179.223 -1.145 RESID 662 (L): CA 57.316 57.316 57.561 -0.245 RESID 662 (L): CB 41.039 41.039 41.668 -0.629 RESID 662 (L): H 8.460 8.460 7.936 0.524 RESID 663 (G): N 106.924 106.924 107.273 -0.349 RESID 663 (G): C 174.372 174.372 176.118 -1.746 RESID 663 (G): CA 47.099 47.099 47.310 -0.211 RESID 663 (G): H 8.683 8.683 8.088 0.595 RESID 664 (I): N 121.523 121.523 122.792 -1.269 RESID 664 (I): HA 3.699 3.699 3.658 0.041 RESID 664 (I): C 177.614 177.614 178.079 -0.465 RESID 664 (I): CA 65.035 65.035 65.164 -0.129 RESID 664 (I): CB 36.832 36.832 37.676 -0.844 RESID 664 (I): H 8.750 8.750 8.061 0.689 RESID 665 (G): N 107.803 107.803 108.329 -0.526 RESID 665 (G): C 174.402 174.402 176.310 -1.908 RESID 665 (G): CA 47.209 47.209 47.361 -0.152 RESID 665 (G): H 8.689 8.689 8.121 0.568 RESID 666 (L): N 121.365 121.365 122.038 -0.673 RESID 666 (L): HA 4.035 4.035 4.083 -0.048 RESID 666 (L): C 178.291 178.291 178.854 -0.563 RESID 666 (L): CA 57.331 57.331 57.074 0.257 RESID 666 (L): CB 41.220 41.220 41.817 -0.597 RESID 666 (L): H 8.744 8.744 7.928 0.816 RESID 667 (F): N 119.838 119.838 121.021 -1.183 RESID 667 (F): HA 4.091 4.091 4.142 -0.051 RESID 667 (F): C 176.965 176.965 176.724 0.241 RESID 667 (F): CA 61.031 61.031 61.131 -0.100 RESID 667 (F): CB 38.761 38.761 39.544 -0.783 RESID 667 (F): H 8.454 8.454 8.264 0.190 RESID 668 (M): N 116.868 116.868 116.459 0.409 RESID 668 (M): HA 4.035 4.035 4.014 0.021 RESID 668 (M): C 177.678 177.678 177.879 -0.201 RESID 668 (M): CA 57.405 57.405 58.482 -1.077 RESID 668 (M): CB 31.739 31.739 32.904 -1.165 RESID 668 (M): H 8.701 8.701 8.373 0.328 RESID 669 (R): N 118.600 118.600 115.668 2.932 RESID 669 (R): HA 4.135 4.135 4.168 -0.033 RESID 669 (R): C 177.120 177.120 177.099 0.021 RESID 669 (R): CA 57.252 57.252 57.362 -0.110 RESID 669 (R): CB 29.504 29.504 30.826 -1.323 RESID 669 (R): H 8.044 8.044 7.583 0.461 RESID 670 (R): N 118.124 118.124 120.455 -2.331 RESID 670 (R): HA 4.125 4.125 4.349 -0.224 RESID 670 (R): C 176.240 176.240 174.372 1.868 RESID 670 (R): CA 56.738 56.738 55.605 1.133 RESID 670 (R): CB 29.467 29.467 30.333 -0.866 RESID 670 (R): H 7.864 7.864 7.563 0.301 RESID 671 (R): N 117.904 117.904 123.098 -5.194 RESID 671 (R): HA 4.086 4.086 4.314 -0.228 RESID 671 (R): C 175.233 175.233 175.474 -0.241 RESID 671 (R): CA 55.731 55.731 54.863 0.868 RESID 671 (R): CB 29.494 29.494 32.604 -3.110 RESID 671 (R): H 7.677 7.677 8.416 -0.739 RESID 672 (H): N 117.048 117.048 121.876 -4.828 RESID 672 (H): HA 4.603 4.603 4.458 0.145 RESID 672 (H): C 173.634 173.634 175.334 -1.700 RESID 672 (H): CA 54.841 54.841 56.244 -1.403 RESID 672 (H): CB 28.186 28.186 30.496 -2.310 RESID 672 (H): H 7.920 7.920 8.283 -0.363 RESID 673 (I): N 120.795 120.795 121.561 -0.766 RESID 673 (I): HA 4.074 4.074 4.398 -0.324 RESID 673 (I): C 174.922 174.922 175.285 -0.363 RESID 673 (I): CA 60.777 60.777 60.727 0.050 RESID 673 (I): CB 37.836 37.836 38.248 -0.412 RESID 673 (I): H 7.900 7.900 8.461 -0.561 RESID 674 (V): N 122.867 122.867 127.799 -4.932 RESID 674 (V): HA 4.081 4.081 4.077 0.004 RESID 674 (V): C 174.876 174.876 175.606 -0.730 RESID 674 (V): CA 61.370 61.370 62.482 -1.112 RESID 674 (V): CB 31.994 31.994 32.664 -0.670 RESID 674 (V): H 8.003 8.003 8.511 -0.508 RESID 675 (R): N 124.866 124.866 127.260 -2.394 RESID 675 (R): HA 4.057 4.057 4.485 -0.428 RESID 675 (R): C 174.922 174.922 175.832 -0.910 RESID 675 (R): CA 55.184 55.184 55.612 -0.429 RESID 675 (R): CB 30.316 30.316 31.635 -1.319 RESID 675 (R): H 8.266 8.266 8.654 -0.388 RESID 676 (K): N 123.517 123.517 121.083 2.434 RESID 676 (K): HA 4.265 4.265 4.361 -0.096 RESID 676 (K): C 174.625 174.625 176.794 -2.169 RESID 676 (K): CA 55.753 55.753 56.782 -1.029 RESID 676 (K): CB 30.281 30.281 33.549 -3.268 RESID 676 (K): H 8.260 8.260 8.383 -0.123 N HA C CA CB H RESID 636 (C): 1.182 0.247 -0.604 -4.808 10.499 -0.042 RESID 637 (P): ----- 0.093 -0.346 -0.499 1.221 ----- RESID 638 (T): -2.875 0.392 -0.294 -2.260 0.831 -0.222 RESID 639 (N): 2.157 -0.124 -0.009 0.132 -2.003 0.426 RESID 640 (G): 1.451 ----- -1.501 -1.093 ----- -0.113 RESID 641 (P): ----- -0.116 -0.503 -0.748 -0.408 ----- RESID 642 (K): -2.484 -0.101 -0.523 -0.761 -0.624 0.045 RESID 643 (I): 1.117 0.484 -0.495 -2.913 0.946 0.325 RESID 644 (P): ----- -0.146 -2.213 -0.035 -0.855 ----- RESID 645 (S): 1.502 0.086 -1.694 -2.152 0.182 -0.234 RESID 646 (I): -1.086 0.268 -2.210 -1.328 0.679 0.290 RESID 647 (A): 0.208 0.201 -2.430 -2.098 0.253 0.414 RESID 648 (T): -3.361 0.163 -1.957 -4.557 -0.397 -0.001 RESID 649 (G): -0.580 ----- -2.388 -0.782 ----- 0.654 RESID 650 (M): -1.915 -0.130 -2.060 0.833 0.463 0.731 RESID 651 (V): -1.014 -0.167 -1.535 0.113 -0.204 -0.684 RESID 652 (G): -1.424 ----- -2.100 -0.389 ----- 0.148 RESID 653 (A): -3.005 -0.270 -2.064 0.003 -0.803 0.303 RESID 654 (L): -3.134 0.068 -1.775 -0.866 -0.892 -0.322 RESID 655 (L): -0.848 0.000 -1.870 -0.408 -0.805 -0.107 RESID 656 (L): -1.045 -0.002 -1.867 -0.308 -0.897 0.275 RESID 657 (L): -1.791 -0.020 -1.684 -0.666 -0.829 -0.178 RESID 658 (L): -0.668 0.000 -1.853 -0.516 -0.710 0.441 RESID 659 (V): -0.849 -0.181 -1.452 0.096 -0.349 0.410 RESID 660 (V): -1.609 -0.135 -1.445 -0.196 -0.114 0.055 RESID 661 (A): -1.331 -0.116 -1.459 -0.310 -0.915 0.728 RESID 662 (L): -1.787 0.095 -1.145 -0.245 -0.629 0.524 RESID 663 (G): -0.349 ----- -1.746 -0.211 ----- 0.595 RESID 664 (I): -1.269 0.041 -0.465 -0.129 -0.844 0.689 RESID 665 (G): -0.526 ----- -1.908 -0.152 ----- 0.568 RESID 666 (L): -0.673 -0.048 -0.563 0.257 -0.597 0.816 RESID 667 (F): -1.183 -0.051 0.241 -0.100 -0.783 0.190 RESID 668 (M): 0.409 0.021 -0.201 -1.077 -1.165 0.328 RESID 669 (R): 2.932 -0.033 0.021 -0.110 -1.323 0.461 RESID 670 (R): -2.331 -0.224 1.868 1.133 -0.866 0.301 RESID 671 (R): -5.194 -0.228 -0.241 0.868 -3.110 -0.739 RESID 672 (H): -4.828 0.145 -1.700 -1.403 -2.310 -0.363 RESID 673 (I): -0.766 -0.324 -0.363 0.050 -0.412 -0.561 RESID 674 (V): -4.932 0.004 -0.730 -1.112 -0.670 -0.508 RESID 675 (R): -2.394 -0.428 -0.910 -0.429 -1.319 -0.388 RESID 676 (K): 2.434 -0.096 -2.169 -1.029 -3.268 -0.123 DATA CS_STAT_INFO N RMS: 2.186 ppm Count: 39 Average Difference: 1.120 +/- 1.903 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 48 Average Difference: -0.011 +/- 0.185 ppm DATA CS_STAT_INFO C RMS: 1.481 ppm Count: 42 Average Difference: 1.176 +/- 0.910 ppm DATA CS_STAT_INFO CA RMS: 1.400 ppm Count: 42 Average Difference: 0.732 +/- 1.208 ppm DATA CS_STAT_INFO CB RMS: 2.099 ppm Count: 36 Average Difference: 0.362 +/- 2.097 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 39 Average Difference: -0.128 +/- 0.419 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 635 (G): N 108.817 108.817 113.173 -4.356 RESID 635 (G): C 172.499 172.499 174.693 -2.194 RESID 635 (G): CA 44.269 44.269 44.730 -0.461 RESID 635 (G): H 8.390 8.390 8.684 -0.294 RESID 636 (C): N 120.634 120.634 121.225 -0.591 RESID 636 (C): HA 5.022 5.022 4.637 0.385 RESID 636 (C): C 172.181 172.181 174.604 -2.423 RESID 636 (C): CA 52.594 52.594 56.381 -3.787 RESID 636 (C): CB 39.488 39.488 27.910 11.578 RESID 636 (C): H 8.327 8.327 8.203 0.124 RESID 637 (P): HA 4.500 4.500 4.339 0.161 RESID 637 (P): C 176.215 176.215 176.085 0.130 RESID 637 (P): CA 62.678 62.678 63.282 -0.604 RESID 637 (P): CB 31.342 31.342 29.895 1.447 RESID 638 (T): N 113.690 113.690 113.897 -0.207 RESID 638 (T): HA 4.305 4.305 3.967 0.338 RESID 638 (T): C 173.495 173.495 173.607 -0.112 RESID 638 (T): CA 60.998 60.998 63.459 -2.461 RESID 638 (T): CB 68.954 68.954 67.471 1.483 RESID 638 (T): H 8.114 8.114 8.271 -0.157 RESID 639 (N): N 120.695 120.695 117.888 2.807 RESID 639 (N): HA 4.773 4.773 4.791 -0.018 RESID 639 (N): C 174.216 174.216 173.227 0.989 RESID 639 (N): CA 52.357 52.357 52.233 0.124 RESID 639 (N): CB 38.581 38.581 40.919 -2.338 RESID 639 (N): H 8.301 8.301 7.622 0.679 RESID 640 (G): N 108.827 108.827 106.997 1.830 RESID 640 (G): C 170.506 170.506 172.660 -2.154 RESID 640 (G): CA 43.855 43.855 44.807 -0.952 RESID 640 (G): H 8.111 8.111 8.419 -0.308 RESID 641 (P): HA 4.452 4.452 4.619 -0.167 RESID 641 (P): C 175.669 175.669 176.327 -0.658 RESID 641 (P): CA 62.075 62.075 62.717 -0.641 RESID 641 (P): CB 31.488 31.488 32.078 -0.590 RESID 642 (K): N 121.521 121.521 124.165 -2.644 RESID 642 (K): HA 4.326 4.326 4.413 -0.087 RESID 642 (K): C 175.106 175.106 175.928 -0.822 RESID 642 (K): CA 55.103 55.103 55.930 -0.827 RESID 642 (K): CB 32.370 32.370 33.334 -0.964 RESID 642 (K): H 8.417 8.417 8.512 -0.095 RESID 643 (I): N 121.410 121.410 120.655 0.755 RESID 643 (I): HA 4.335 4.335 3.884 0.451 RESID 643 (I): C 173.587 173.587 174.201 -0.614 RESID 643 (I): CA 57.874 57.874 60.610 -2.736 RESID 643 (I): CB 37.618 37.618 37.028 0.590 RESID 643 (I): H 8.069 8.069 8.115 -0.046 RESID 644 (P): HA 4.453 4.453 4.612 -0.159 RESID 644 (P): C 175.623 175.623 177.821 -2.198 RESID 644 (P): CA 62.459 62.459 62.459 -0.000 RESID 644 (P): CB 31.508 31.508 32.382 -0.874 RESID 645 (S): N 115.445 115.445 114.311 1.134 RESID 645 (S): HA 4.374 4.374 4.281 0.093 RESID 645 (S): C 174.611 174.611 176.783 -2.172 RESID 645 (S): CA 58.566 58.566 60.555 -1.989 RESID 645 (S): CB 62.842 62.842 62.471 0.371 RESID 645 (S): H 8.267 8.267 8.531 -0.264 RESID 646 (I): N 120.612 120.612 123.235 -2.623 RESID 646 (I): HA 4.109 4.109 3.782 0.327 RESID 646 (I): C 174.703 174.703 176.227 -1.524 RESID 646 (I): CA 61.222 61.222 62.304 -1.082 RESID 646 (I): CB 37.660 37.660 37.661 -0.001 RESID 646 (I): H 8.252 8.252 7.975 0.277 RESID 647 (A): N 123.224 123.224 122.366 0.858 RESID 647 (A): HA 4.163 4.163 3.885 0.278 RESID 647 (A): C 176.526 176.526 179.141 -2.615 RESID 647 (A): CA 53.184 53.184 55.385 -2.201 RESID 647 (A): CB 18.249 18.249 17.873 0.376 RESID 647 (A): H 8.084 8.084 7.636 0.448 RESID 648 (T): N 111.699 111.699 114.210 -2.511 RESID 648 (T): HA 4.021 4.021 3.874 0.147 RESID 648 (T): C 175.018 175.018 177.026 -2.008 RESID 648 (T): CA 63.554 63.554 67.188 -3.634 RESID 648 (T): CB 68.098 68.098 68.364 -0.266 RESID 648 (T): H 7.757 7.757 7.884 -0.127 RESID 649 (G): N 108.587 108.587 109.284 -0.697 RESID 649 (G): C 173.686 173.686 176.221 -2.535 RESID 649 (G): CA 45.944 45.944 46.755 -0.811 RESID 649 (G): H 8.423 8.423 7.951 0.472 RESID 650 (M): N 119.486 119.486 121.830 -2.344 RESID 650 (M): HA 4.135 4.135 4.246 -0.111 RESID 650 (M): C 176.632 176.632 178.678 -2.046 RESID 650 (M): CA 57.749 57.749 56.910 0.839 RESID 650 (M): CB 32.067 32.067 31.343 0.724 RESID 650 (M): H 8.332 8.332 7.548 0.784 RESID 651 (V): N 118.009 118.009 118.526 -0.517 RESID 651 (V): HA 3.540 3.540 3.670 -0.130 RESID 651 (V): C 176.672 176.672 178.416 -1.744 RESID 651 (V): CA 66.279 66.279 67.343 -1.064 RESID 651 (V): CB 30.298 30.298 30.691 -0.393 RESID 651 (V): H 8.038 8.038 8.690 -0.652 RESID 652 (G): N 105.785 105.785 106.854 -1.069 RESID 652 (G): C 173.359 173.359 175.405 -2.046 RESID 652 (G): CA 46.988 46.988 47.005 -0.017 RESID 652 (G): H 8.157 8.157 8.026 0.131 RESID 653 (A): N 121.803 121.803 125.157 -3.354 RESID 653 (A): HA 3.927 3.927 4.217 -0.290 RESID 653 (A): C 177.608 177.608 179.673 -2.065 RESID 653 (A): CA 54.647 54.647 54.639 0.008 RESID 653 (A): CB 17.557 17.557 18.335 -0.778 RESID 653 (A): H 8.050 8.050 8.013 0.037 RESID 654 (L): N 116.652 116.652 119.690 -3.038 RESID 654 (L): HA 3.952 3.952 3.905 0.047 RESID 654 (L): C 177.361 177.361 179.104 -1.743 RESID 654 (L): CA 57.262 57.262 58.162 -0.900 RESID 654 (L): CB 40.903 40.903 41.795 -0.892 RESID 654 (L): H 7.919 7.919 8.370 -0.451 RESID 655 (L): N 117.910 117.910 118.660 -0.750 RESID 655 (L): HA 3.937 3.937 3.951 -0.014 RESID 655 (L): C 177.353 177.353 179.198 -1.845 RESID 655 (L): CA 57.515 57.515 57.832 -0.317 RESID 655 (L): CB 40.810 40.810 41.548 -0.738 RESID 655 (L): H 8.189 8.189 7.696 0.493 RESID 656 (L): N 118.140 118.140 119.260 -1.120 RESID 656 (L): HA 3.909 3.909 3.907 0.002 RESID 656 (L): C 177.304 177.304 179.164 -1.860 RESID 656 (L): CA 57.497 57.497 57.831 -0.334 RESID 656 (L): CB 40.761 40.761 41.618 -0.857 RESID 656 (L): H 8.022 8.022 7.802 0.220 RESID 657 (L): N 118.079 118.079 119.692 -1.613 RESID 657 (L): HA 3.838 3.838 3.843 -0.005 RESID 657 (L): C 177.304 177.304 178.999 -1.695 RESID 657 (L): CA 57.576 57.576 58.237 -0.661 RESID 657 (L): CB 40.796 40.796 41.597 -0.801 RESID 657 (L): H 8.073 8.073 8.277 -0.204 RESID 658 (L): N 118.238 118.238 118.981 -0.743 RESID 658 (L): HA 3.923 3.923 3.889 0.034 RESID 658 (L): C 177.353 177.353 179.152 -1.799 RESID 658 (L): CA 57.509 57.509 58.035 -0.526 RESID 658 (L): CB 40.889 40.889 41.596 -0.707 RESID 658 (L): H 8.148 8.148 7.685 0.463 RESID 659 (V): N 117.951 117.951 118.628 -0.677 RESID 659 (V): HA 3.504 3.504 3.700 -0.196 RESID 659 (V): C 176.888 176.888 178.230 -1.342 RESID 659 (V): CA 66.492 66.492 66.019 0.473 RESID 659 (V): CB 30.372 30.372 30.716 -0.344 RESID 659 (V): H 8.150 8.150 7.709 0.441 RESID 660 (V): N 119.240 119.240 120.568 -1.328 RESID 660 (V): HA 3.489 3.489 3.585 -0.096 RESID 660 (V): C 176.494 176.494 177.845 -1.351 RESID 660 (V): CA 66.350 66.350 66.607 -0.257 RESID 660 (V): CB 30.390 30.390 30.600 -0.210 RESID 660 (V): H 8.220 8.220 8.259 -0.039 RESID 661 (A): N 121.414 121.414 122.893 -1.479 RESID 661 (A): HA 3.892 3.892 3.993 -0.101 RESID 661 (A): C 178.419 178.419 179.831 -1.412 RESID 661 (A): CA 55.095 55.095 55.472 -0.377 RESID 661 (A): CB 17.299 17.299 18.189 -0.890 RESID 661 (A): H 8.562 8.562 8.132 0.430 RESID 662 (L): N 117.019 117.019 118.822 -1.803 RESID 662 (L): HA 3.977 3.977 3.849 0.128 RESID 662 (L): C 178.078 178.078 179.262 -1.184 RESID 662 (L): CA 57.316 57.316 57.751 -0.435 RESID 662 (L): CB 41.039 41.039 41.643 -0.604 RESID 662 (L): H 8.460 8.460 7.944 0.516 RESID 663 (G): N 106.924 106.924 107.153 -0.229 RESID 663 (G): C 174.372 174.372 176.116 -1.744 RESID 663 (G): CA 47.099 47.099 47.164 -0.065 RESID 663 (G): H 8.683 8.683 7.850 0.833 RESID 664 (I): N 121.523 121.523 122.854 -1.331 RESID 664 (I): HA 3.699 3.699 3.635 0.064 RESID 664 (I): C 177.614 177.614 178.149 -0.535 RESID 664 (I): CA 65.035 65.035 64.956 0.080 RESID 664 (I): CB 36.832 36.832 37.660 -0.828 RESID 664 (I): H 8.750 8.750 8.331 0.419 RESID 665 (G): N 107.803 107.803 108.462 -0.659 RESID 665 (G): C 174.402 174.402 176.199 -1.797 RESID 665 (G): CA 47.209 47.209 47.301 -0.092 RESID 665 (G): H 8.689 8.689 8.431 0.258 RESID 666 (L): N 121.365 121.365 122.233 -0.868 RESID 666 (L): HA 4.035 4.035 4.026 0.009 RESID 666 (L): C 178.291 178.291 178.821 -0.530 RESID 666 (L): CA 57.331 57.331 57.197 0.135 RESID 666 (L): CB 41.220 41.220 41.781 -0.561 RESID 666 (L): H 8.744 8.744 7.816 0.928 RESID 667 (F): N 119.838 119.838 121.236 -1.398 RESID 667 (F): HA 4.091 4.091 4.151 -0.060 RESID 667 (F): C 176.965 176.965 177.604 -0.639 RESID 667 (F): CA 61.031 61.031 61.249 -0.218 RESID 667 (F): CB 38.761 38.761 39.576 -0.815 RESID 667 (F): H 8.454 8.454 8.331 0.123 RESID 668 (M): N 116.868 116.868 117.667 -0.799 RESID 668 (M): HA 4.035 4.035 3.937 0.098 RESID 668 (M): C 177.678 177.678 178.530 -0.852 RESID 668 (M): CA 57.405 57.405 58.720 -1.315 RESID 668 (M): CB 31.739 31.739 32.363 -0.624 RESID 668 (M): H 8.701 8.701 8.650 0.051 RESID 669 (R): N 118.600 118.600 117.730 0.870 RESID 669 (R): HA 4.135 4.135 4.054 0.081 RESID 669 (R): C 177.120 177.120 176.848 0.272 RESID 669 (R): CA 57.252 57.252 58.233 -0.981 RESID 669 (R): CB 29.504 29.504 30.439 -0.935 RESID 669 (R): H 8.044 8.044 7.729 0.315 RESID 670 (R): N 118.124 118.124 117.282 0.842 RESID 670 (R): HA 4.125 4.125 4.398 -0.273 RESID 670 (R): C 176.240 176.240 174.521 1.719 RESID 670 (R): CA 56.738 56.738 54.778 1.960 RESID 670 (R): CB 29.467 29.467 29.032 0.434 RESID 670 (R): H 7.864 7.864 7.445 0.419 RESID 671 (R): N 117.904 117.904 123.149 -5.245 RESID 671 (R): HA 4.086 4.086 4.024 0.062 RESID 671 (R): C 175.233 175.233 175.179 0.054 RESID 671 (R): CA 55.731 55.731 54.814 0.917 RESID 671 (R): CB 29.494 29.494 30.710 -1.216 RESID 671 (R): H 7.677 7.677 8.219 -0.542 RESID 672 (H): N 117.048 117.048 125.951 -8.903 RESID 672 (H): HA 4.603 4.603 4.386 0.217 RESID 672 (H): C 173.634 173.634 176.132 -2.498 RESID 672 (H): CA 54.841 54.841 56.809 -1.968 RESID 672 (H): CB 28.186 28.186 29.183 -0.997 RESID 672 (H): H 7.920 7.920 8.548 -0.628 RESID 673 (I): N 120.795 120.795 119.688 1.107 RESID 673 (I): HA 4.074 4.074 3.918 0.156 RESID 673 (I): C 174.922 174.922 175.903 -0.981 RESID 673 (I): CA 60.777 60.777 62.346 -1.569 RESID 673 (I): CB 37.836 37.836 38.058 -0.222 RESID 673 (I): H 7.900 7.900 8.207 -0.307 RESID 674 (V): N 122.867 122.867 120.537 2.330 RESID 674 (V): HA 4.081 4.081 3.959 0.122 RESID 674 (V): C 174.876 174.876 175.518 -0.642 RESID 674 (V): CA 61.370 61.370 63.277 -1.907 RESID 674 (V): CB 31.994 31.994 32.634 -0.640 RESID 674 (V): H 8.003 8.003 7.596 0.407 RESID 675 (R): N 124.866 124.866 126.187 -1.321 RESID 675 (R): HA 4.057 4.057 4.424 -0.367 RESID 675 (R): C 174.922 174.922 174.515 0.407 RESID 675 (R): CA 55.184 55.184 55.151 0.033 RESID 675 (R): CB 30.316 30.316 32.214 -1.898 RESID 675 (R): H 8.266 8.266 8.207 0.059 RESID 676 (K): N 123.517 123.517 123.223 0.294 RESID 676 (K): HA 4.265 4.265 4.293 -0.028 RESID 676 (K): C 174.625 174.625 177.440 -2.815 RESID 676 (K): CA 55.753 55.753 56.447 -0.694 RESID 676 (K): CB 30.281 30.281 32.913 -2.632 RESID 676 (K): H 8.260 8.260 8.132 0.128 N HA C CA CB H RESID 636 (C): -0.591 0.385 -2.423 -3.787 11.578 0.124 RESID 637 (P): ----- 0.161 0.130 -0.604 1.447 ----- RESID 638 (T): -0.207 0.338 -0.112 -2.461 1.483 -0.157 RESID 639 (N): 2.807 -0.018 0.989 0.124 -2.338 0.679 RESID 640 (G): 1.830 ----- -2.154 -0.952 ----- -0.308 RESID 641 (P): ----- -0.167 -0.658 -0.641 -0.590 ----- RESID 642 (K): -2.644 -0.087 -0.822 -0.827 -0.964 -0.095 RESID 643 (I): 0.755 0.451 -0.614 -2.736 0.590 -0.046 RESID 644 (P): ----- -0.159 -2.198 -0.000 -0.874 ----- RESID 645 (S): 1.134 0.093 -2.172 -1.989 0.371 -0.264 RESID 646 (I): -2.623 0.327 -1.524 -1.082 -0.001 0.277 RESID 647 (A): 0.858 0.278 -2.615 -2.201 0.376 0.448 RESID 648 (T): -2.511 0.147 -2.008 -3.634 -0.266 -0.127 RESID 649 (G): -0.697 ----- -2.535 -0.811 ----- 0.472 RESID 650 (M): -2.344 -0.111 -2.046 0.839 0.724 0.784 RESID 651 (V): -0.517 -0.130 -1.744 -1.064 -0.393 -0.652 RESID 652 (G): -1.069 ----- -2.046 -0.017 ----- 0.131 RESID 653 (A): -3.354 -0.290 -2.065 0.008 -0.778 0.037 RESID 654 (L): -3.038 0.047 -1.743 -0.900 -0.892 -0.451 RESID 655 (L): -0.750 -0.014 -1.845 -0.317 -0.738 0.493 RESID 656 (L): -1.120 0.002 -1.860 -0.334 -0.857 0.220 RESID 657 (L): -1.613 -0.005 -1.695 -0.661 -0.801 -0.204 RESID 658 (L): -0.743 0.034 -1.799 -0.526 -0.707 0.463 RESID 659 (V): -0.677 -0.196 -1.342 0.473 -0.344 0.441 RESID 660 (V): -1.328 -0.096 -1.351 -0.257 -0.210 -0.039 RESID 661 (A): -1.479 -0.101 -1.412 -0.377 -0.890 0.430 RESID 662 (L): -1.803 0.128 -1.184 -0.435 -0.604 0.516 RESID 663 (G): -0.229 ----- -1.744 -0.065 ----- 0.833 RESID 664 (I): -1.331 0.064 -0.535 0.080 -0.828 0.419 RESID 665 (G): -0.659 ----- -1.797 -0.092 ----- 0.258 RESID 666 (L): -0.868 0.009 -0.530 0.135 -0.561 0.928 RESID 667 (F): -1.398 -0.060 -0.639 -0.218 -0.815 0.123 RESID 668 (M): -0.799 0.098 -0.852 -1.315 -0.624 0.051 RESID 669 (R): 0.870 0.081 0.272 -0.981 -0.935 0.315 RESID 670 (R): 0.842 -0.273 1.719 1.960 0.434 0.419 RESID 671 (R): -5.245 0.062 0.054 0.917 -1.216 -0.542 RESID 672 (H): -8.903 0.217 -2.498 -1.968 -0.997 -0.628 RESID 673 (I): 1.107 0.156 -0.981 -1.569 -0.222 -0.307 RESID 674 (V): 2.330 0.122 -0.642 -1.907 -0.640 0.407 RESID 675 (R): -1.321 -0.367 0.407 0.033 -1.898 0.059 RESID 676 (K): 0.294 -0.028 -2.815 -0.694 -2.632 0.128 DATA CS_STAT_INFO N RMS: 2.354 ppm Count: 39 Average Difference: 1.061 +/- 2.129 ppm DATA CS_STAT_INFO HA RMS: 0.190 ppm Count: 48 Average Difference: -0.049 +/- 0.186 ppm DATA CS_STAT_INFO C RMS: 1.636 ppm Count: 42 Average Difference: 1.277 +/- 1.035 ppm DATA CS_STAT_INFO CA RMS: 1.349 ppm Count: 42 Average Difference: 0.746 +/- 1.138 ppm DATA CS_STAT_INFO CB RMS: 2.166 ppm Count: 36 Average Difference: 0.184 +/- 2.189 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 39 Average Difference: -0.137 +/- 0.399 ppm