For BMRB entry 19229: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 124.022 -3.955 RESID 653 (N): HA 4.588 4.588 4.929 -0.341 RESID 653 (N): C 175.383 175.383 175.179 0.204 RESID 653 (N): CA 53.194 53.194 53.330 -0.136 RESID 653 (N): CB 38.813 38.813 39.187 -0.374 RESID 653 (N): H 8.357 8.357 8.633 -0.276 RESID 654 (T): N 113.812 113.812 114.637 -0.825 RESID 654 (T): HA 4.260 4.260 4.418 -0.158 RESID 654 (T): C 174.825 174.825 174.729 0.096 RESID 654 (T): CA 61.806 61.806 62.688 -0.882 RESID 654 (T): CB 69.645 69.645 69.619 0.026 RESID 654 (T): H 8.040 8.040 8.815 -0.775 RESID 655 (S): N 117.231 117.231 117.095 0.136 RESID 655 (S): HA 4.367 4.367 4.516 -0.149 RESID 655 (S): C 174.218 174.218 172.228 1.990 RESID 655 (S): CA 58.681 58.681 57.881 0.800 RESID 655 (S): CB 63.586 63.586 65.105 -1.519 RESID 655 (S): H 8.277 8.277 7.605 0.672 RESID 656 (D): N 121.799 121.799 123.836 -2.037 RESID 656 (D): HA 4.531 4.531 4.510 0.021 RESID 656 (D): C 175.250 175.250 176.397 -1.147 RESID 656 (D): CA 54.385 54.385 54.214 0.171 RESID 656 (D): CB 41.069 41.069 41.627 -0.558 RESID 656 (D): H 8.197 8.197 8.348 -0.151 RESID 657 (Y): N 122.165 122.165 123.778 -1.613 RESID 657 (Y): HA 4.446 4.446 4.677 -0.231 RESID 657 (Y): C 174.607 174.607 175.416 -0.809 RESID 657 (Y): CA 58.688 58.688 57.929 0.759 RESID 657 (Y): CB 39.025 39.025 37.375 1.650 RESID 657 (Y): H 8.023 8.023 8.603 -0.580 RESID 658 (R): N 128.309 128.309 123.272 5.037 RESID 658 (R): HA 4.377 4.377 4.262 0.115 RESID 658 (R): C 172.871 172.871 175.161 -2.290 RESID 658 (R): CA 55.440 55.440 55.171 0.269 RESID 658 (R): CB 32.262 32.262 30.797 1.464 RESID 658 (R): H 8.637 8.637 7.571 1.066 RESID 659 (F): N 125.304 125.304 119.511 5.793 RESID 659 (F): HA 4.925 4.925 4.781 0.144 RESID 659 (F): C 174.558 174.558 174.209 0.349 RESID 659 (F): CA 56.471 56.471 56.542 -0.071 RESID 659 (F): CB 41.719 41.719 40.229 1.490 RESID 659 (F): H 8.551 8.551 7.845 0.706 RESID 660 (E): N 128.804 128.804 125.400 3.404 RESID 660 (E): HA 3.954 3.954 4.478 -0.524 RESID 660 (E): C 172.361 172.361 174.475 -2.114 RESID 660 (E): CA 56.471 56.471 55.363 1.108 RESID 660 (E): CB 31.644 31.644 32.297 -0.653 RESID 660 (E): H 7.833 7.833 8.086 -0.253 RESID 661 (C): N 127.001 127.001 121.769 5.232 RESID 661 (C): HA 4.358 4.358 4.520 -0.162 RESID 661 (C): C 176.221 176.221 176.434 -0.213 RESID 661 (C): CA 59.045 59.045 59.164 -0.119 RESID 661 (C): CB 30.839 30.839 29.032 1.807 RESID 661 (C): H 8.356 8.356 8.484 -0.128 RESID 662 (I): N 127.765 127.765 123.478 4.287 RESID 662 (I): HA 4.128 4.128 3.889 0.239 RESID 662 (I): C 176.439 176.439 176.135 0.304 RESID 662 (I): CA 63.306 63.306 63.418 -0.112 RESID 662 (I): CB 38.462 38.462 36.828 1.635 RESID 662 (I): H 8.075 8.075 8.517 -0.442 RESID 663 (C): N 120.000 120.000 117.039 2.961 RESID 663 (C): HA 4.538 4.538 4.762 -0.224 RESID 663 (C): C 177.046 177.046 176.321 0.725 RESID 663 (C): CA 58.892 58.892 58.526 0.366 RESID 663 (C): CB 30.994 30.994 27.958 3.036 RESID 663 (C): H 7.661 7.661 8.155 -0.494 RESID 664 (G): N 110.372 110.372 112.585 -2.213 RESID 664 (G): C 173.818 173.818 174.593 -0.775 RESID 664 (G): CA 45.859 45.859 45.806 0.053 RESID 664 (G): H 7.855 7.855 8.207 -0.352 RESID 665 (E): N 122.002 122.002 119.286 2.716 RESID 665 (E): HA 4.353 4.353 4.565 -0.212 RESID 665 (E): C 175.990 175.990 176.759 -0.769 RESID 665 (E): CA 56.286 56.286 57.121 -0.835 RESID 665 (E): CB 31.276 31.276 30.727 0.549 RESID 665 (E): H 8.276 8.276 8.311 -0.035 RESID 666 (L): N 122.355 122.355 118.920 3.435 RESID 666 (L): HA 4.349 4.349 4.721 -0.372 RESID 666 (L): C 176.816 176.816 175.114 1.702 RESID 666 (L): CA 54.595 54.595 54.108 0.487 RESID 666 (L): CB 42.549 42.549 44.943 -2.394 RESID 666 (L): H 8.341 8.341 8.302 0.039 RESID 667 (D): N 121.075 121.075 120.795 0.280 RESID 667 (D): HA 4.046 4.046 5.122 -1.076 RESID 667 (D): C 175.432 175.432 174.591 0.841 RESID 667 (D): CA 54.172 54.172 53.972 0.200 RESID 667 (D): CB 41.069 41.069 41.341 -0.272 RESID 667 (D): H 8.325 8.325 8.406 -0.081 RESID 668 (Q): N 121.978 121.978 119.150 2.828 RESID 668 (Q): HA 4.197 4.197 4.745 -0.547 RESID 668 (Q): C 175.420 175.420 174.884 0.536 RESID 668 (Q): CA 55.225 55.225 55.026 0.199 RESID 668 (Q): CB 30.149 30.149 31.490 -1.341 RESID 668 (Q): H 8.083 8.083 8.169 -0.086 RESID 669 (I): N 120.079 120.079 122.180 -2.101 RESID 669 (I): HA 3.878 3.878 3.841 0.037 RESID 669 (I): C 175.347 175.347 176.406 -1.059 RESID 669 (I): CA 61.499 61.499 63.242 -1.743 RESID 669 (I): CB 37.123 37.123 37.697 -0.573 RESID 669 (I): H 8.155 8.155 8.692 -0.537 RESID 670 (D): N 123.410 123.410 119.479 3.931 RESID 670 (D): HA 4.426 4.426 4.361 0.065 RESID 670 (D): C 176.124 176.124 177.333 -1.209 RESID 670 (D): CA 53.609 53.609 56.437 -2.828 RESID 670 (D): CB 41.139 41.139 41.090 0.049 RESID 670 (D): H 7.992 7.992 7.923 0.069 RESID 671 (R): N 118.285 118.285 118.831 -0.546 RESID 671 (R): HA 4.169 4.169 4.402 -0.233 RESID 671 (R): C 176.476 176.476 176.195 0.281 RESID 671 (R): CA 56.038 56.038 57.100 -1.062 RESID 671 (R): CB 29.552 29.552 31.924 -2.372 RESID 671 (R): H 8.274 8.274 7.610 0.664 RESID 672 (K): N 122.196 122.196 119.769 2.427 RESID 672 (K): HA 4.486 4.486 4.685 -0.199 RESID 672 (K): CA 54.947 54.947 52.348 2.599 RESID 672 (K): CB 32.262 32.262 33.624 -1.362 RESID 672 (K): H 8.060 8.060 7.822 0.238 RESID 673 (P): HA 4.398 4.398 4.348 0.050 RESID 673 (P): C 177.204 177.204 175.985 1.219 RESID 673 (P): CA 63.964 63.964 62.986 0.978 RESID 673 (P): CB 32.538 32.538 32.443 0.095 RESID 674 (R): N 123.076 123.076 119.177 3.899 RESID 674 (R): HA 5.488 5.488 4.997 0.491 RESID 674 (R): C 174.473 174.473 174.821 -0.348 RESID 674 (R): CA 54.984 54.984 54.213 0.771 RESID 674 (R): CB 35.552 35.552 33.332 2.220 RESID 674 (R): H 8.982 8.982 8.073 0.909 RESID 675 (V): N 116.941 116.941 119.069 -2.128 RESID 675 (V): HA 4.450 4.450 4.260 0.190 RESID 675 (V): C 171.342 171.342 175.113 -3.771 RESID 675 (V): CA 59.526 59.526 60.462 -0.936 RESID 675 (V): CB 35.310 35.310 33.524 1.786 RESID 675 (V): H 9.109 9.109 8.779 0.330 RESID 676 (Q): N 126.293 126.293 126.335 -0.042 RESID 676 (Q): HA 4.053 4.053 4.920 -0.867 RESID 676 (Q): C 174.910 174.910 175.819 -0.909 RESID 676 (Q): CA 53.209 53.209 55.244 -2.035 RESID 676 (Q): CB 29.100 29.100 27.363 1.737 RESID 676 (Q): H 7.755 7.755 8.736 -0.981 RESID 677 (C): N 128.217 128.217 125.522 2.695 RESID 677 (C): HA 4.073 4.073 4.578 -0.505 RESID 677 (C): C 177.471 177.471 176.744 0.727 RESID 677 (C): CA 59.449 59.449 58.927 0.522 RESID 677 (C): CB 30.727 30.727 25.747 4.980 RESID 677 (C): H 8.366 8.366 8.839 -0.473 RESID 678 (L): N 131.279 131.279 126.577 4.702 RESID 678 (L): HA 3.838 3.838 4.149 -0.311 RESID 678 (L): C 176.718 176.718 177.348 -0.630 RESID 678 (L): CA 56.849 56.849 57.412 -0.563 RESID 678 (L): CB 42.054 42.054 41.415 0.639 RESID 678 (L): H 8.304 8.304 7.992 0.312 RESID 679 (K): N 120.707 120.707 117.406 3.301 RESID 679 (K): HA 4.335 4.335 4.082 0.253 RESID 679 (K): C 176.160 176.160 176.971 -0.811 RESID 679 (K): CA 57.986 57.986 58.111 -0.125 RESID 679 (K): CB 33.037 33.037 32.707 0.330 RESID 679 (K): H 8.752 8.752 8.203 0.549 RESID 680 (C): N 118.211 118.211 114.601 3.610 RESID 680 (C): HA 4.466 4.466 4.511 -0.045 RESID 680 (C): C 176.306 176.306 174.455 1.851 RESID 680 (C): CA 59.174 59.174 57.215 1.959 RESID 680 (C): CB 31.346 31.346 27.131 4.215 RESID 680 (C): H 8.230 8.230 7.595 0.635 RESID 681 (H): N 113.392 113.392 117.541 -4.149 RESID 681 (H): HA 4.204 4.204 3.939 0.265 RESID 681 (H): C 173.478 173.478 173.089 0.389 RESID 681 (H): CA 56.990 56.990 56.535 0.455 RESID 681 (H): CB 26.556 26.556 27.080 -0.524 RESID 681 (H): H 7.149 7.149 7.974 -0.825 RESID 682 (L): N 124.066 124.066 120.808 3.258 RESID 682 (L): HA 4.295 4.295 4.361 -0.066 RESID 682 (L): C 176.670 176.670 174.953 1.717 RESID 682 (L): CA 56.227 56.227 53.044 3.183 RESID 682 (L): CB 44.035 44.035 43.234 0.801 RESID 682 (L): H 8.172 8.172 7.309 0.863 RESID 683 (W): N 124.208 124.208 126.736 -2.528 RESID 683 (W): HA 5.091 5.091 4.976 0.115 RESID 683 (W): C 174.133 174.133 175.078 -0.945 RESID 683 (W): CA 56.723 56.723 55.420 1.302 RESID 683 (W): CB 31.814 31.814 29.276 2.538 RESID 683 (W): H 8.666 8.666 8.346 0.320 RESID 684 (Q): N 114.943 114.943 120.093 -5.150 RESID 684 (Q): HA 3.965 3.965 4.688 -0.723 RESID 684 (Q): C 176.002 176.002 174.939 1.063 RESID 684 (Q): CA 54.595 54.595 53.306 1.289 RESID 684 (Q): CB 32.755 32.755 33.730 -0.974 RESID 684 (Q): H 8.655 8.655 8.556 0.099 RESID 685 (H): N 121.485 121.485 119.461 2.024 RESID 685 (H): HA 5.011 5.011 4.748 0.263 RESID 685 (H): C 175.990 175.990 176.395 -0.405 RESID 685 (H): CA 58.024 58.024 56.139 1.885 RESID 685 (H): CB 31.454 31.454 30.756 0.698 RESID 685 (H): H 9.487 9.487 8.205 1.282 RESID 686 (A): N 125.728 125.728 129.510 -3.782 RESID 686 (A): HA 3.702 3.702 4.174 -0.472 RESID 686 (A): C 179.000 179.000 178.851 0.149 RESID 686 (A): CA 55.158 55.158 55.758 -0.600 RESID 686 (A): CB 17.858 17.858 18.920 -1.062 RESID 686 (A): H 8.436 8.436 8.891 -0.455 RESID 687 (K): N 116.216 116.216 115.298 0.918 RESID 687 (K): HA 4.124 4.124 4.444 -0.320 RESID 687 (K): C 180.129 180.129 176.269 3.860 RESID 687 (K): CA 58.681 58.681 56.737 1.944 RESID 687 (K): CB 32.262 32.262 31.266 0.996 RESID 687 (K): H 9.407 9.407 8.358 1.049 RESID 688 (C): N 117.136 117.136 117.454 -0.318 RESID 688 (C): HA 3.929 3.929 4.609 -0.680 RESID 688 (C): C 176.439 176.439 175.671 0.768 RESID 688 (C): CA 62.584 62.584 59.198 3.386 RESID 688 (C): CB 30.149 30.149 28.307 1.842 RESID 688 (C): H 6.702 6.702 7.569 -0.867 RESID 689 (V): N 106.705 106.705 117.249 -10.544 RESID 689 (V): HA 4.414 4.414 4.364 0.050 RESID 689 (V): C 175.007 175.007 175.322 -0.315 RESID 689 (V): CA 60.160 60.160 61.857 -1.697 RESID 689 (V): CB 30.924 30.924 32.806 -1.882 RESID 689 (V): H 6.932 6.932 7.458 -0.526 RESID 690 (N): N 117.807 117.807 115.011 2.796 RESID 690 (N): HA 4.266 4.266 4.457 -0.191 RESID 690 (N): C 173.405 173.405 174.098 -0.693 RESID 690 (N): CA 54.147 54.147 54.800 -0.653 RESID 690 (N): CB 37.094 37.094 36.688 0.406 RESID 690 (N): H 7.770 7.770 8.199 -0.429 RESID 691 (Y): N 120.010 120.010 119.710 0.300 RESID 691 (Y): HA 4.440 4.440 4.803 -0.363 RESID 691 (Y): C 174.073 174.073 173.248 0.825 RESID 691 (Y): CA 57.695 57.695 57.201 0.494 RESID 691 (Y): CB 40.575 40.575 42.162 -1.587 RESID 691 (Y): H 8.271 8.271 8.396 -0.125 RESID 692 (D): N 126.612 126.612 118.138 8.474 RESID 692 (D): HA 4.365 4.365 4.761 -0.396 RESID 692 (D): C 175.663 175.663 175.518 0.145 RESID 692 (D): CA 52.834 52.834 52.428 0.406 RESID 692 (D): CB 41.374 41.374 44.205 -2.831 RESID 692 (D): H 7.799 7.799 7.610 0.189 RESID 693 (E): N 125.198 125.198 118.129 7.069 RESID 693 (E): HA 3.924 3.924 4.092 -0.168 RESID 693 (E): C 177.119 177.119 178.252 -1.133 RESID 693 (E): CA 58.188 58.188 58.676 -0.488 RESID 693 (E): CB 29.097 29.097 29.253 -0.156 RESID 693 (E): H 8.792 8.792 8.788 0.004 RESID 694 (K): N 120.048 120.048 120.336 -0.288 RESID 694 (K): HA 4.070 4.070 4.002 0.068 RESID 694 (K): C 177.168 177.168 178.321 -1.153 RESID 694 (K): CA 57.554 57.554 59.058 -1.504 RESID 694 (K): CB 31.487 31.487 32.007 -0.520 RESID 694 (K): H 8.294 8.294 7.995 0.299 RESID 695 (N): N 117.271 117.271 116.165 1.106 RESID 695 (N): HA 4.610 4.610 4.673 -0.063 RESID 695 (N): C 175.517 175.517 176.608 -1.091 RESID 695 (N): CA 52.975 52.975 53.791 -0.816 RESID 695 (N): CB 38.673 38.673 39.057 -0.384 RESID 695 (N): H 7.809 7.809 8.145 -0.336 RESID 696 (L): N 122.015 122.015 122.334 -0.319 RESID 696 (L): HA 4.208 4.208 4.363 -0.155 RESID 696 (L): C 177.823 177.823 177.705 0.118 RESID 696 (L): CA 57.202 57.202 57.416 -0.214 RESID 696 (L): CB 42.125 42.125 41.914 0.211 RESID 696 (L): H 7.764 7.764 7.345 0.419 RESID 697 (K): N 116.437 116.437 117.824 -1.387 RESID 697 (K): HA 4.137 4.137 4.068 0.069 RESID 697 (K): C 176.536 176.536 177.406 -0.870 RESID 697 (K): CA 56.957 56.957 58.852 -1.895 RESID 697 (K): CB 32.051 32.051 32.335 -0.284 RESID 697 (K): H 8.277 8.277 7.716 0.561 RESID 698 (I): N 117.807 117.807 116.888 0.919 RESID 698 (I): HA 4.067 4.067 4.162 -0.095 RESID 698 (I): C 175.700 175.700 176.697 -0.997 RESID 698 (I): CA 61.827 61.827 61.656 0.171 RESID 698 (I): CB 39.166 39.166 39.227 -0.061 RESID 698 (I): H 7.650 7.650 7.362 0.288 RESID 699 (K): N 123.286 123.286 120.558 2.728 RESID 699 (K): HA 4.755 4.755 4.665 0.090 RESID 699 (K): CA 53.397 53.397 54.637 -1.240 RESID 699 (K): CB 33.601 33.601 32.258 1.343 RESID 699 (K): H 8.121 8.121 8.226 -0.105 RESID 700 (P): HA 4.250 4.250 4.146 0.104 RESID 700 (P): C 175.213 175.213 175.632 -0.419 RESID 700 (P): CA 62.800 62.800 63.169 -0.369 RESID 700 (P): CB 32.722 32.722 31.977 0.745 RESID 701 (F): N 122.959 122.959 116.513 6.446 RESID 701 (F): HA 4.247 4.247 4.403 -0.156 RESID 701 (F): C 171.657 171.657 172.977 -1.320 RESID 701 (F): CA 58.140 58.140 56.204 1.936 RESID 701 (F): CB 39.448 39.448 41.355 -1.907 RESID 701 (F): H 8.042 8.042 7.184 0.858 RESID 702 (Y): N 123.854 123.854 121.044 2.810 RESID 702 (Y): HA 5.030 5.030 4.763 0.267 RESID 702 (Y): C 173.915 173.915 175.289 -1.374 RESID 702 (Y): CA 54.806 54.806 56.937 -2.131 RESID 702 (Y): CB 41.069 41.069 42.258 -1.189 RESID 702 (Y): H 6.754 6.754 7.802 -1.048 RESID 703 (C): N 124.963 124.963 119.991 4.972 RESID 703 (C): HA 4.253 4.253 4.865 -0.612 RESID 703 (C): CA 57.300 57.300 55.638 1.662 RESID 703 (C): CB 28.951 28.951 27.802 1.149 RESID 703 (C): H 9.298 9.298 8.585 0.713 RESID 704 (P): HA 4.047 4.047 4.161 -0.114 RESID 704 (P): C 178.818 178.818 178.072 0.746 RESID 704 (P): CA 65.651 65.651 65.475 0.176 RESID 704 (P): CB 31.991 31.991 31.521 0.470 RESID 705 (H): N 115.532 115.532 116.901 -1.369 RESID 705 (H): HA 4.282 4.282 4.328 -0.046 RESID 705 (H): C 177.689 177.689 177.087 0.602 RESID 705 (H): CA 58.646 58.646 58.752 -0.105 RESID 705 (H): CB 29.726 29.726 29.961 -0.235 RESID 705 (H): H 7.843 7.843 8.482 -0.639 RESID 706 (C): N 124.314 124.314 118.011 6.303 RESID 706 (C): HA 3.771 3.771 4.074 -0.303 RESID 706 (C): C 177.204 177.204 177.052 0.152 RESID 706 (C): CA 64.247 64.247 62.682 1.565 RESID 706 (C): CB 29.443 29.443 25.925 3.518 RESID 706 (C): H 8.442 8.442 8.010 0.432 RESID 707 (L): N 119.208 119.208 121.237 -2.029 RESID 707 (L): HA 3.750 3.750 3.939 -0.189 RESID 707 (L): C 178.903 178.903 178.851 0.052 RESID 707 (L): CA 57.202 57.202 58.185 -0.983 RESID 707 (L): CB 41.983 41.983 41.612 0.371 RESID 707 (L): H 8.162 8.162 7.362 0.800 RESID 708 (V): N 116.959 116.959 116.946 0.013 RESID 708 (V): HA 3.749 3.749 3.965 -0.216 RESID 708 (V): C 176.876 176.876 177.471 -0.595 RESID 708 (V): CA 64.077 64.077 64.755 -0.678 RESID 708 (V): CB 31.984 31.984 31.355 0.629 RESID 708 (V): H 7.161 7.161 7.752 -0.591 RESID 709 (A): N 122.758 122.758 119.957 2.801 RESID 709 (A): HA 4.113 4.113 4.098 0.015 RESID 709 (A): C 177.859 177.859 178.682 -0.823 RESID 709 (A): CA 52.693 52.693 53.870 -1.177 RESID 709 (A): CB 18.736 18.736 19.161 -0.425 RESID 709 (A): H 7.408 7.408 7.581 -0.173 RESID 710 (M): N 117.242 117.242 116.547 0.695 RESID 710 (M): HA 4.197 4.197 4.223 -0.026 RESID 710 (M): C 175.832 175.832 177.074 -1.242 RESID 710 (M): CA 55.557 55.557 57.105 -1.548 RESID 710 (M): CB 33.440 33.440 32.915 0.525 RESID 710 (M): H 7.586 7.586 7.509 0.077 RESID 711 (E): N 122.546 122.546 119.336 3.210 RESID 711 (E): HA 4.387 4.387 4.541 -0.154 RESID 711 (E): CA 54.384 54.384 53.904 0.480 RESID 711 (E): CB 29.444 29.444 29.513 -0.069 RESID 711 (E): H 7.828 7.828 7.460 0.368 RESID 712 (P): HA 4.332 4.332 4.371 -0.039 RESID 712 (P): C 176.876 176.876 176.321 0.555 RESID 712 (P): CA 62.994 62.994 62.802 0.192 RESID 712 (P): CB 31.922 31.922 32.260 -0.338 RESID 713 (V): N 120.328 120.328 119.251 1.077 RESID 713 (V): HA 3.993 3.993 4.483 -0.490 RESID 713 (V): C 176.257 176.257 176.003 0.254 RESID 713 (V): CA 62.133 62.133 61.036 1.097 RESID 713 (V): CB 32.615 32.615 33.496 -0.881 RESID 713 (V): H 8.157 8.157 7.989 0.168 RESID 714 (S): N 119.503 119.503 121.425 -1.922 RESID 714 (S): HA 4.440 4.440 4.508 -0.068 RESID 714 (S): C 174.619 174.619 174.101 0.518 RESID 714 (S): CA 57.976 57.976 58.818 -0.842 RESID 714 (S): CB 63.816 63.816 62.275 1.542 RESID 714 (S): H 8.368 8.368 8.726 -0.358 RESID 715 (T): N 116.281 116.281 118.639 -2.358 RESID 715 (T): HA 4.261 4.261 4.465 -0.204 RESID 715 (T): C 173.559 173.559 173.170 0.389 RESID 715 (T): CA 61.499 61.499 62.248 -0.749 RESID 715 (T): CB 69.476 69.476 69.972 -0.496 RESID 715 (T): H 8.141 8.141 7.712 0.429 N HA C CA CB H RESID 654 (T): -0.825 -0.158 0.096 -0.882 0.026 -0.775 RESID 655 (S): 0.136 -0.149 1.990 0.800 -1.519 0.672 RESID 656 (D): -2.037 0.021 -1.147 0.171 -0.558 -0.151 RESID 657 (Y): -1.613 -0.231 -0.809 0.759 1.650 -0.580 RESID 658 (R): 5.037 0.115 -2.290 0.269 1.464 1.066 RESID 659 (F): 5.793 0.144 0.349 -0.071 1.490 0.706 RESID 660 (E): 3.404 -0.524 -2.114 1.108 -0.653 -0.253 RESID 661 (C): 5.232 -0.162 -0.213 -0.119 1.807 -0.128 RESID 662 (I): 4.287 0.239 0.304 -0.112 1.635 -0.442 RESID 663 (C): 2.961 -0.224 0.725 0.366 3.036 -0.494 RESID 664 (G): -2.213 ----- -0.775 0.053 ----- -0.352 RESID 665 (E): 2.716 -0.212 -0.769 -0.835 0.549 -0.035 RESID 666 (L): 3.435 -0.372 1.702 0.487 -2.394 0.039 RESID 667 (D): 0.280 -1.076 0.841 0.200 -0.272 -0.081 RESID 668 (Q): 2.828 -0.547 0.536 0.199 -1.341 -0.086 RESID 669 (I): -2.101 0.037 -1.059 -1.743 -0.573 -0.537 RESID 670 (D): 3.931 0.065 -1.209 -2.828 0.049 0.069 RESID 671 (R): -0.546 -0.233 0.281 -1.062 -2.372 0.664 RESID 672 (K): 2.427 -0.199 ----- 2.599 -1.362 0.238 RESID 673 (P): ----- 0.050 1.219 0.978 0.095 ----- RESID 674 (R): 3.899 0.491 -0.348 0.771 2.220 0.909 RESID 675 (V): -2.128 0.190 -3.771 -0.936 1.786 0.330 RESID 676 (Q): -0.042 -0.867 -0.909 -2.035 1.737 -0.981 RESID 677 (C): 2.695 -0.505 0.727 0.522 4.980 -0.473 RESID 678 (L): 4.702 -0.311 -0.630 -0.563 0.639 0.312 RESID 679 (K): 3.301 0.253 -0.811 -0.125 0.330 0.549 RESID 680 (C): 3.610 -0.045 1.851 1.959 4.215 0.635 RESID 681 (H): -4.149 0.265 0.389 0.455 -0.524 -0.825 RESID 682 (L): 3.258 -0.066 1.717 3.183 0.801 0.863 RESID 683 (W): -2.528 0.115 -0.945 1.302 2.538 0.320 RESID 684 (Q): -5.150 -0.723 1.063 1.289 -0.974 0.099 RESID 685 (H): 2.024 0.263 -0.405 1.885 0.698 1.282 RESID 686 (A): -3.782 -0.472 0.149 -0.600 -1.062 -0.455 RESID 687 (K): 0.918 -0.320 3.860 1.944 0.996 1.049 RESID 688 (C): -0.318 -0.680 0.768 3.386 1.842 -0.867 RESID 689 (V): -10.544 0.050 -0.315 -1.697 -1.882 -0.526 RESID 690 (N): 2.796 -0.191 -0.693 -0.653 0.406 -0.429 RESID 691 (Y): 0.300 -0.363 0.825 0.494 -1.587 -0.125 RESID 692 (D): 8.474 -0.396 0.145 0.406 -2.831 0.189 RESID 693 (E): 7.069 -0.168 -1.133 -0.488 -0.156 0.004 RESID 694 (K): -0.288 0.068 -1.153 -1.504 -0.520 0.299 RESID 695 (N): 1.106 -0.063 -1.091 -0.816 -0.384 -0.336 RESID 696 (L): -0.319 -0.155 0.118 -0.214 0.211 0.419 RESID 697 (K): -1.387 0.069 -0.870 -1.895 -0.284 0.561 RESID 698 (I): 0.919 -0.095 -0.997 0.171 -0.061 0.288 RESID 699 (K): 2.728 0.090 ----- -1.240 1.343 -0.105 RESID 700 (P): ----- 0.104 -0.419 -0.369 0.745 ----- RESID 701 (F): 6.446 -0.156 -1.320 1.936 -1.907 0.858 RESID 702 (Y): 2.810 0.267 -1.374 -2.131 -1.189 -1.048 RESID 703 (C): 4.972 -0.612 ----- 1.662 1.149 0.713 RESID 704 (P): ----- -0.114 0.746 0.176 0.470 ----- RESID 705 (H): -1.369 -0.046 0.602 -0.105 -0.235 -0.639 RESID 706 (C): 6.303 -0.303 0.152 1.565 3.518 0.432 RESID 707 (L): -2.029 -0.189 0.052 -0.983 0.371 0.800 RESID 708 (V): 0.013 -0.216 -0.595 -0.678 0.629 -0.591 RESID 709 (A): 2.801 0.015 -0.823 -1.177 -0.425 -0.173 RESID 710 (M): 0.695 -0.026 -1.242 -1.548 0.525 0.077 RESID 711 (E): 3.210 -0.154 ----- 0.480 -0.069 0.368 RESID 712 (P): ----- -0.039 0.555 0.192 -0.338 ----- RESID 713 (V): 1.077 -0.490 0.254 1.097 -0.881 0.168 RESID 714 (S): -1.922 -0.068 0.518 -0.842 1.542 -0.358 RESID 715 (T): -2.358 -0.204 0.389 -0.749 -0.496 0.429 DATA CS_STAT_INFO N RMS: 3.591 ppm Count: 59 Average Difference: -1.135 +/- 3.436 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 64 Average Difference: 0.143 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.176 ppm Count: 59 Average Difference: 0.120 +/- 1.180 ppm DATA CS_STAT_INFO CA RMS: 1.266 ppm Count: 63 Average Difference: -0.059 +/- 1.275 ppm DATA CS_STAT_INFO CB RMS: 1.557 ppm Count: 62 Average Difference: -0.295 +/- 1.542 ppm DATA CS_STAT_INFO HN RMS: 0.560 ppm Count: 59 Average Difference: -0.056 +/- 0.562 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 124.964 -4.897 RESID 653 (N): HA 4.588 4.588 4.838 -0.250 RESID 653 (N): C 175.383 175.383 174.817 0.566 RESID 653 (N): CA 53.194 53.194 53.032 0.162 RESID 653 (N): CB 38.813 38.813 38.367 0.446 RESID 653 (N): H 8.357 8.357 8.644 -0.287 RESID 654 (T): N 113.812 113.812 117.034 -3.222 RESID 654 (T): HA 4.260 4.260 4.322 -0.062 RESID 654 (T): C 174.825 174.825 175.050 -0.225 RESID 654 (T): CA 61.806 61.806 62.232 -0.426 RESID 654 (T): CB 69.645 69.645 69.285 0.360 RESID 654 (T): H 8.040 8.040 7.822 0.218 RESID 655 (S): N 117.231 117.231 122.027 -4.796 RESID 655 (S): HA 4.367 4.367 4.468 -0.101 RESID 655 (S): C 174.218 174.218 173.668 0.550 RESID 655 (S): CA 58.681 58.681 58.827 -0.146 RESID 655 (S): CB 63.586 63.586 64.039 -0.453 RESID 655 (S): H 8.277 8.277 8.573 -0.296 RESID 656 (D): N 121.799 121.799 120.263 1.536 RESID 656 (D): HA 4.531 4.531 4.493 0.038 RESID 656 (D): C 175.250 175.250 174.210 1.040 RESID 656 (D): CA 54.385 54.385 53.300 1.085 RESID 656 (D): CB 41.069 41.069 41.862 -0.793 RESID 656 (D): H 8.197 8.197 8.002 0.195 RESID 657 (Y): N 122.165 122.165 118.874 3.291 RESID 657 (Y): HA 4.446 4.446 4.595 -0.148 RESID 657 (Y): C 174.607 174.607 175.295 -0.688 RESID 657 (Y): CA 58.688 58.688 57.536 1.152 RESID 657 (Y): CB 39.025 39.025 39.395 -0.370 RESID 657 (Y): H 8.023 8.023 8.415 -0.392 RESID 658 (R): N 128.309 128.309 124.075 4.234 RESID 658 (R): HA 4.377 4.377 4.082 0.295 RESID 658 (R): C 172.871 172.871 175.886 -3.015 RESID 658 (R): CA 55.440 55.440 56.370 -0.930 RESID 658 (R): CB 32.262 32.262 29.314 2.948 RESID 658 (R): H 8.637 8.637 8.782 -0.145 RESID 659 (F): N 125.304 125.304 119.011 6.293 RESID 659 (F): HA 4.925 4.925 4.713 0.212 RESID 659 (F): C 174.558 174.558 174.696 -0.138 RESID 659 (F): CA 56.471 56.471 54.108 2.363 RESID 659 (F): CB 41.719 41.719 38.408 3.311 RESID 659 (F): H 8.551 8.551 7.532 1.019 RESID 660 (E): N 128.804 128.804 120.421 8.383 RESID 660 (E): HA 3.954 3.954 4.584 -0.630 RESID 660 (E): C 172.361 172.361 175.652 -3.291 RESID 660 (E): CA 56.471 56.471 55.095 1.376 RESID 660 (E): CB 31.644 31.644 31.533 0.111 RESID 660 (E): H 7.833 7.833 7.682 0.151 RESID 661 (C): N 127.001 127.001 122.316 4.685 RESID 661 (C): HA 4.358 4.358 4.686 -0.328 RESID 661 (C): C 176.221 176.221 177.165 -0.944 RESID 661 (C): CA 59.045 59.045 58.867 0.178 RESID 661 (C): CB 30.839 30.839 28.397 2.442 RESID 661 (C): H 8.356 8.356 8.776 -0.420 RESID 662 (I): N 127.765 127.765 122.311 5.454 RESID 662 (I): HA 4.128 4.128 3.956 0.172 RESID 662 (I): C 176.439 176.439 176.211 0.228 RESID 662 (I): CA 63.306 63.306 63.599 -0.293 RESID 662 (I): CB 38.462 38.462 37.155 1.307 RESID 662 (I): H 8.075 8.075 8.617 -0.542 RESID 663 (C): N 120.000 120.000 117.188 2.812 RESID 663 (C): HA 4.538 4.538 4.792 -0.254 RESID 663 (C): C 177.046 177.046 176.501 0.545 RESID 663 (C): CA 58.892 58.892 58.440 0.452 RESID 663 (C): CB 30.994 30.994 27.481 3.513 RESID 663 (C): H 7.661 7.661 8.313 -0.652 RESID 664 (G): N 110.372 110.372 110.545 -0.173 RESID 664 (G): C 173.818 173.818 174.552 -0.734 RESID 664 (G): CA 45.859 45.859 45.630 0.229 RESID 664 (G): H 7.855 7.855 8.139 -0.284 RESID 665 (E): N 122.002 122.002 120.278 1.724 RESID 665 (E): HA 4.353 4.353 4.469 -0.116 RESID 665 (E): C 175.990 175.990 176.941 -0.951 RESID 665 (E): CA 56.286 56.286 55.507 0.779 RESID 665 (E): CB 31.276 31.276 30.522 0.754 RESID 665 (E): H 8.276 8.276 7.787 0.489 RESID 666 (L): N 122.355 122.355 121.957 0.398 RESID 666 (L): HA 4.349 4.349 4.209 0.140 RESID 666 (L): C 176.816 176.816 177.057 -0.241 RESID 666 (L): CA 54.595 54.595 55.193 -0.598 RESID 666 (L): CB 42.549 42.549 41.616 0.933 RESID 666 (L): H 8.341 8.341 8.402 -0.061 RESID 667 (D): N 121.075 121.075 125.411 -4.336 RESID 667 (D): HA 4.046 4.046 4.396 -0.350 RESID 667 (D): C 175.432 175.432 174.919 0.513 RESID 667 (D): CA 54.172 54.172 53.119 1.053 RESID 667 (D): CB 41.069 41.069 40.357 0.712 RESID 667 (D): H 8.325 8.325 8.747 -0.422 RESID 668 (Q): N 121.978 121.978 119.603 2.375 RESID 668 (Q): HA 4.197 4.197 4.661 -0.464 RESID 668 (Q): C 175.420 175.420 176.690 -1.270 RESID 668 (Q): CA 55.225 55.225 54.100 1.125 RESID 668 (Q): CB 30.149 30.149 31.483 -1.334 RESID 668 (Q): H 8.083 8.083 7.697 0.386 RESID 669 (I): N 120.079 120.079 121.596 -1.517 RESID 669 (I): HA 3.878 3.878 3.832 0.046 RESID 669 (I): C 175.347 175.347 176.667 -1.320 RESID 669 (I): CA 61.499 61.499 64.151 -2.652 RESID 669 (I): CB 37.123 37.123 38.044 -0.921 RESID 669 (I): H 8.155 8.155 8.570 -0.415 RESID 670 (D): N 123.410 123.410 118.089 5.321 RESID 670 (D): HA 4.426 4.426 4.375 0.050 RESID 670 (D): C 176.124 176.124 177.275 -1.151 RESID 670 (D): CA 53.609 53.609 56.646 -3.037 RESID 670 (D): CB 41.139 41.139 40.404 0.735 RESID 670 (D): H 7.992 7.992 8.273 -0.281 RESID 671 (R): N 118.285 118.285 118.534 -0.249 RESID 671 (R): HA 4.169 4.169 4.403 -0.234 RESID 671 (R): C 176.476 176.476 176.586 -0.110 RESID 671 (R): CA 56.038 56.038 57.003 -0.965 RESID 671 (R): CB 29.552 29.552 31.224 -1.672 RESID 671 (R): H 8.274 8.274 7.717 0.557 RESID 672 (K): N 122.196 122.196 117.268 4.928 RESID 672 (K): HA 4.486 4.486 4.894 -0.408 RESID 672 (K): CA 54.947 54.947 52.513 2.434 RESID 672 (K): CB 32.262 32.262 33.539 -1.277 RESID 672 (K): H 8.060 8.060 7.947 0.113 RESID 673 (P): HA 4.398 4.398 4.373 0.025 RESID 673 (P): C 177.204 177.204 175.746 1.458 RESID 673 (P): CA 63.964 63.964 63.304 0.660 RESID 673 (P): CB 32.538 32.538 32.306 0.232 RESID 674 (R): N 123.076 123.076 118.735 4.341 RESID 674 (R): HA 5.488 5.488 4.614 0.874 RESID 674 (R): C 174.473 174.473 174.836 -0.363 RESID 674 (R): CA 54.984 54.984 54.636 0.347 RESID 674 (R): CB 35.552 35.552 33.407 2.145 RESID 674 (R): H 8.982 8.982 8.197 0.785 RESID 675 (V): N 116.941 116.941 119.135 -2.194 RESID 675 (V): HA 4.450 4.450 4.116 0.334 RESID 675 (V): C 171.342 171.342 175.092 -3.750 RESID 675 (V): CA 59.526 59.526 60.593 -1.067 RESID 675 (V): CB 35.310 35.310 32.771 2.539 RESID 675 (V): H 9.109 9.109 8.747 0.362 RESID 676 (Q): N 126.293 126.293 127.031 -0.738 RESID 676 (Q): HA 4.053 4.053 4.771 -0.718 RESID 676 (Q): C 174.910 174.910 175.709 -0.799 RESID 676 (Q): CA 53.209 53.209 55.154 -1.945 RESID 676 (Q): CB 29.100 29.100 27.245 1.855 RESID 676 (Q): H 7.755 7.755 8.630 -0.875 RESID 677 (C): N 128.217 128.217 125.449 2.768 RESID 677 (C): HA 4.073 4.073 4.638 -0.565 RESID 677 (C): C 177.471 177.471 176.917 0.554 RESID 677 (C): CA 59.449 59.449 58.826 0.623 RESID 677 (C): CB 30.727 30.727 25.917 4.810 RESID 677 (C): H 8.366 8.366 8.826 -0.460 RESID 678 (L): N 131.279 131.279 126.373 4.906 RESID 678 (L): HA 3.838 3.838 4.217 -0.379 RESID 678 (L): C 176.718 176.718 177.433 -0.715 RESID 678 (L): CA 56.849 56.849 57.594 -0.745 RESID 678 (L): CB 42.054 42.054 41.496 0.558 RESID 678 (L): H 8.304 8.304 8.050 0.254 RESID 679 (K): N 120.707 120.707 118.050 2.657 RESID 679 (K): HA 4.335 4.335 4.207 0.128 RESID 679 (K): C 176.160 176.160 177.417 -1.257 RESID 679 (K): CA 57.986 57.986 58.229 -0.243 RESID 679 (K): CB 33.037 33.037 32.838 0.199 RESID 679 (K): H 8.752 8.752 8.293 0.459 RESID 680 (C): N 118.211 118.211 114.223 3.988 RESID 680 (C): HA 4.466 4.466 4.813 -0.347 RESID 680 (C): C 176.306 176.306 174.626 1.680 RESID 680 (C): CA 59.174 59.174 57.637 1.537 RESID 680 (C): CB 31.346 31.346 28.115 3.231 RESID 680 (C): H 8.230 8.230 7.722 0.508 RESID 681 (H): N 113.392 113.392 117.332 -3.940 RESID 681 (H): HA 4.204 4.204 3.915 0.289 RESID 681 (H): C 173.478 173.478 173.109 0.369 RESID 681 (H): CA 56.990 56.990 56.162 0.828 RESID 681 (H): CB 26.556 26.556 27.399 -0.843 RESID 681 (H): H 7.149 7.149 8.414 -1.265 RESID 682 (L): N 124.066 124.066 121.138 2.928 RESID 682 (L): HA 4.295 4.295 4.220 0.075 RESID 682 (L): C 176.670 176.670 174.785 1.885 RESID 682 (L): CA 56.227 56.227 53.118 3.109 RESID 682 (L): CB 44.035 44.035 42.312 1.723 RESID 682 (L): H 8.172 8.172 7.556 0.616 RESID 683 (W): N 124.208 124.208 127.767 -3.559 RESID 683 (W): HA 5.091 5.091 4.681 0.410 RESID 683 (W): C 174.133 174.133 175.054 -0.921 RESID 683 (W): CA 56.723 56.723 55.770 0.953 RESID 683 (W): CB 31.814 31.814 30.102 1.712 RESID 683 (W): H 8.666 8.666 8.388 0.278 RESID 684 (Q): N 114.943 114.943 120.305 -5.362 RESID 684 (Q): HA 3.965 3.965 4.686 -0.721 RESID 684 (Q): C 176.002 176.002 174.396 1.606 RESID 684 (Q): CA 54.595 54.595 54.586 0.009 RESID 684 (Q): CB 32.755 32.755 33.633 -0.878 RESID 684 (Q): H 8.655 8.655 8.449 0.206 RESID 685 (H): N 121.485 121.485 120.294 1.191 RESID 685 (H): HA 5.011 5.011 4.660 0.351 RESID 685 (H): C 175.990 175.990 175.845 0.145 RESID 685 (H): CA 58.024 58.024 57.535 0.489 RESID 685 (H): CB 31.454 31.454 30.752 0.702 RESID 685 (H): H 9.487 9.487 8.199 1.288 RESID 686 (A): N 125.728 125.728 128.784 -3.056 RESID 686 (A): HA 3.702 3.702 4.054 -0.352 RESID 686 (A): C 179.000 179.000 179.486 -0.486 RESID 686 (A): CA 55.158 55.158 55.600 -0.442 RESID 686 (A): CB 17.858 17.858 18.860 -1.002 RESID 686 (A): H 8.436 8.436 8.701 -0.265 RESID 687 (K): N 116.216 116.216 117.467 -1.251 RESID 687 (K): HA 4.124 4.124 4.314 -0.190 RESID 687 (K): C 180.129 180.129 178.145 1.984 RESID 687 (K): CA 58.681 58.681 58.213 0.468 RESID 687 (K): CB 32.262 32.262 31.702 0.560 RESID 687 (K): H 9.407 9.407 8.167 1.240 RESID 688 (C): N 117.136 117.136 114.824 2.312 RESID 688 (C): HA 3.929 3.929 4.463 -0.534 RESID 688 (C): C 176.439 176.439 176.502 -0.063 RESID 688 (C): CA 62.584 62.584 60.902 1.682 RESID 688 (C): CB 30.149 30.149 26.634 3.515 RESID 688 (C): H 6.702 6.702 8.165 -1.463 RESID 689 (V): N 106.705 106.705 113.223 -6.518 RESID 689 (V): HA 4.414 4.414 4.338 0.076 RESID 689 (V): C 175.007 175.007 174.644 0.363 RESID 689 (V): CA 60.160 60.160 62.345 -2.185 RESID 689 (V): CB 30.924 30.924 32.125 -1.201 RESID 689 (V): H 6.932 6.932 7.312 -0.380 RESID 690 (N): N 117.807 117.807 117.388 0.419 RESID 690 (N): HA 4.266 4.266 4.392 -0.126 RESID 690 (N): C 173.405 173.405 173.937 -0.532 RESID 690 (N): CA 54.147 54.147 54.512 -0.365 RESID 690 (N): CB 37.094 37.094 36.934 0.160 RESID 690 (N): H 7.770 7.770 7.755 0.015 RESID 691 (Y): N 120.010 120.010 119.687 0.323 RESID 691 (Y): HA 4.440 4.440 4.630 -0.190 RESID 691 (Y): C 174.073 174.073 172.552 1.521 RESID 691 (Y): CA 57.695 57.695 57.852 -0.157 RESID 691 (Y): CB 40.575 40.575 42.200 -1.625 RESID 691 (Y): H 8.271 8.271 7.652 0.619 RESID 692 (D): N 126.612 126.612 120.344 6.268 RESID 692 (D): HA 4.365 4.365 4.962 -0.597 RESID 692 (D): C 175.663 175.663 176.241 -0.578 RESID 692 (D): CA 52.834 52.834 51.547 1.287 RESID 692 (D): CB 41.374 41.374 44.165 -2.791 RESID 692 (D): H 7.799 7.799 7.871 -0.072 RESID 693 (E): N 125.198 125.198 122.624 2.574 RESID 693 (E): HA 3.924 3.924 4.048 -0.124 RESID 693 (E): C 177.119 177.119 177.570 -0.451 RESID 693 (E): CA 58.188 58.188 59.244 -1.056 RESID 693 (E): CB 29.097 29.097 29.372 -0.275 RESID 693 (E): H 8.792 8.792 8.811 -0.019 RESID 694 (K): N 120.048 120.048 119.402 0.646 RESID 694 (K): HA 4.070 4.070 4.088 -0.018 RESID 694 (K): C 177.168 177.168 177.430 -0.262 RESID 694 (K): CA 57.554 57.554 58.387 -0.833 RESID 694 (K): CB 31.487 31.487 31.725 -0.238 RESID 694 (K): H 8.294 8.294 8.502 -0.208 RESID 695 (N): N 117.271 117.271 114.529 2.742 RESID 695 (N): HA 4.610 4.610 4.762 -0.152 RESID 695 (N): C 175.517 175.517 175.415 0.102 RESID 695 (N): CA 52.975 52.975 52.621 0.354 RESID 695 (N): CB 38.673 38.673 39.652 -0.979 RESID 695 (N): H 7.809 7.809 7.769 0.040 RESID 696 (L): N 122.015 122.015 123.653 -1.638 RESID 696 (L): HA 4.208 4.208 4.356 -0.148 RESID 696 (L): C 177.823 177.823 177.428 0.395 RESID 696 (L): CA 57.202 57.202 57.591 -0.389 RESID 696 (L): CB 42.125 42.125 42.153 -0.028 RESID 696 (L): H 7.764 7.764 7.398 0.366 RESID 697 (K): N 116.437 116.437 117.095 -0.658 RESID 697 (K): HA 4.137 4.137 4.232 -0.095 RESID 697 (K): C 176.536 176.536 176.524 0.012 RESID 697 (K): CA 56.957 56.957 57.553 -0.596 RESID 697 (K): CB 32.051 32.051 32.310 -0.259 RESID 697 (K): H 8.277 8.277 7.681 0.596 RESID 698 (I): N 117.807 117.807 117.990 -0.183 RESID 698 (I): HA 4.067 4.067 4.203 -0.136 RESID 698 (I): C 175.700 175.700 176.427 -0.727 RESID 698 (I): CA 61.827 61.827 61.462 0.365 RESID 698 (I): CB 39.166 39.166 39.573 -0.407 RESID 698 (I): H 7.650 7.650 7.394 0.256 RESID 699 (K): N 123.286 123.286 120.952 2.334 RESID 699 (K): HA 4.755 4.755 4.670 0.085 RESID 699 (K): CA 53.397 53.397 54.483 -1.086 RESID 699 (K): CB 33.601 33.601 32.178 1.423 RESID 699 (K): H 8.121 8.121 8.093 0.028 RESID 700 (P): HA 4.250 4.250 4.160 0.090 RESID 700 (P): C 175.213 175.213 175.779 -0.566 RESID 700 (P): CA 62.800 62.800 63.292 -0.492 RESID 700 (P): CB 32.722 32.722 31.921 0.801 RESID 701 (F): N 122.959 122.959 117.318 5.641 RESID 701 (F): HA 4.247 4.247 4.582 -0.335 RESID 701 (F): C 171.657 171.657 173.081 -1.424 RESID 701 (F): CA 58.140 58.140 55.892 2.248 RESID 701 (F): CB 39.448 39.448 40.887 -1.439 RESID 701 (F): H 8.042 8.042 7.223 0.819 RESID 702 (Y): N 123.854 123.854 122.239 1.615 RESID 702 (Y): HA 5.030 5.030 4.807 0.223 RESID 702 (Y): C 173.915 173.915 175.403 -1.488 RESID 702 (Y): CA 54.806 54.806 56.815 -2.009 RESID 702 (Y): CB 41.069 41.069 42.115 -1.046 RESID 702 (Y): H 6.754 6.754 7.862 -1.108 RESID 703 (C): N 124.963 124.963 119.987 4.976 RESID 703 (C): HA 4.253 4.253 4.801 -0.548 RESID 703 (C): CA 57.300 57.300 56.254 1.046 RESID 703 (C): CB 28.951 28.951 27.589 1.362 RESID 703 (C): H 9.298 9.298 8.505 0.793 RESID 704 (P): HA 4.047 4.047 4.108 -0.061 RESID 704 (P): C 178.818 178.818 177.866 0.952 RESID 704 (P): CA 65.651 65.651 65.463 0.188 RESID 704 (P): CB 31.991 31.991 31.596 0.395 RESID 705 (H): N 115.532 115.532 116.121 -0.589 RESID 705 (H): HA 4.282 4.282 4.504 -0.222 RESID 705 (H): C 177.689 177.689 177.747 -0.058 RESID 705 (H): CA 58.646 58.646 59.085 -0.439 RESID 705 (H): CB 29.726 29.726 29.171 0.555 RESID 705 (H): H 7.843 7.843 8.249 -0.406 RESID 706 (C): N 124.314 124.314 118.521 5.793 RESID 706 (C): HA 3.771 3.771 4.243 -0.472 RESID 706 (C): C 177.204 177.204 176.830 0.374 RESID 706 (C): CA 64.247 64.247 63.179 1.068 RESID 706 (C): CB 29.443 29.443 26.105 3.338 RESID 706 (C): H 8.442 8.442 7.998 0.444 RESID 707 (L): N 119.208 119.208 121.522 -2.314 RESID 707 (L): HA 3.750 3.750 3.930 -0.180 RESID 707 (L): C 178.903 178.903 178.713 0.190 RESID 707 (L): CA 57.202 57.202 58.412 -1.210 RESID 707 (L): CB 41.983 41.983 41.527 0.456 RESID 707 (L): H 8.162 8.162 7.549 0.613 RESID 708 (V): N 116.959 116.959 116.852 0.107 RESID 708 (V): HA 3.749 3.749 3.592 0.157 RESID 708 (V): C 176.876 176.876 177.631 -0.755 RESID 708 (V): CA 64.077 64.077 66.232 -2.155 RESID 708 (V): CB 31.984 31.984 31.478 0.506 RESID 708 (V): H 7.161 7.161 7.386 -0.225 RESID 709 (A): N 122.758 122.758 121.404 1.354 RESID 709 (A): HA 4.113 4.113 4.103 0.010 RESID 709 (A): C 177.859 177.859 178.677 -0.818 RESID 709 (A): CA 52.693 52.693 54.353 -1.660 RESID 709 (A): CB 18.736 18.736 18.925 -0.189 RESID 709 (A): H 7.408 7.408 7.386 0.022 RESID 710 (M): N 117.242 117.242 116.636 0.606 RESID 710 (M): HA 4.197 4.197 4.321 -0.124 RESID 710 (M): C 175.832 175.832 177.214 -1.382 RESID 710 (M): CA 55.557 55.557 57.354 -1.797 RESID 710 (M): CB 33.440 33.440 33.379 0.061 RESID 710 (M): H 7.586 7.586 7.651 -0.065 RESID 711 (E): N 122.546 122.546 119.544 3.002 RESID 711 (E): HA 4.387 4.387 4.469 -0.082 RESID 711 (E): CA 54.384 54.384 54.719 -0.335 RESID 711 (E): CB 29.444 29.444 29.570 -0.126 RESID 711 (E): H 7.828 7.828 7.737 0.091 RESID 712 (P): HA 4.332 4.332 4.360 -0.028 RESID 712 (P): C 176.876 176.876 177.061 -0.185 RESID 712 (P): CA 62.994 62.994 63.310 -0.316 RESID 712 (P): CB 31.922 31.922 31.543 0.379 RESID 713 (V): N 120.328 120.328 122.128 -1.800 RESID 713 (V): HA 3.993 3.993 4.080 -0.087 RESID 713 (V): C 176.257 176.257 176.929 -0.672 RESID 713 (V): CA 62.133 62.133 61.630 0.503 RESID 713 (V): CB 32.615 32.615 32.039 0.576 RESID 713 (V): H 8.157 8.157 8.089 0.068 RESID 714 (S): N 119.503 119.503 118.796 0.707 RESID 714 (S): HA 4.440 4.440 4.604 -0.164 RESID 714 (S): C 174.619 174.619 174.305 0.314 RESID 714 (S): CA 57.976 57.976 58.749 -0.773 RESID 714 (S): CB 63.816 63.816 63.566 0.250 RESID 714 (S): H 8.368 8.368 8.440 -0.072 RESID 715 (T): N 116.281 116.281 117.119 -0.838 RESID 715 (T): HA 4.261 4.261 4.501 -0.240 RESID 715 (T): C 173.559 173.559 173.821 -0.262 RESID 715 (T): CA 61.499 61.499 61.693 -0.194 RESID 715 (T): CB 69.476 69.476 70.474 -0.998 RESID 715 (T): H 8.141 8.141 8.195 -0.054 N HA C CA CB H RESID 654 (T): -3.222 -0.062 -0.225 -0.426 0.360 0.218 RESID 655 (S): -4.796 -0.101 0.550 -0.146 -0.453 -0.296 RESID 656 (D): 1.536 0.038 1.040 1.085 -0.793 0.195 RESID 657 (Y): 3.291 -0.148 -0.688 1.152 -0.370 -0.392 RESID 658 (R): 4.234 0.295 -3.015 -0.930 2.948 -0.145 RESID 659 (F): 6.293 0.212 -0.138 2.363 3.311 1.019 RESID 660 (E): 8.383 -0.630 -3.291 1.376 0.111 0.151 RESID 661 (C): 4.685 -0.328 -0.944 0.178 2.442 -0.420 RESID 662 (I): 5.454 0.172 0.228 -0.293 1.307 -0.542 RESID 663 (C): 2.812 -0.254 0.545 0.452 3.513 -0.652 RESID 664 (G): -0.173 ----- -0.734 0.229 ----- -0.284 RESID 665 (E): 1.724 -0.116 -0.951 0.779 0.754 0.489 RESID 666 (L): 0.398 0.140 -0.241 -0.598 0.933 -0.061 RESID 667 (D): -4.336 -0.350 0.513 1.053 0.712 -0.422 RESID 668 (Q): 2.375 -0.464 -1.270 1.125 -1.334 0.386 RESID 669 (I): -1.517 0.046 -1.320 -2.652 -0.921 -0.415 RESID 670 (D): 5.321 0.050 -1.151 -3.037 0.735 -0.281 RESID 671 (R): -0.249 -0.234 -0.110 -0.965 -1.672 0.557 RESID 672 (K): 4.928 -0.408 ----- 2.434 -1.277 0.113 RESID 673 (P): ----- 0.025 1.458 0.660 0.232 ----- RESID 674 (R): 4.341 0.874 -0.363 0.347 2.145 0.785 RESID 675 (V): -2.194 0.334 -3.750 -1.067 2.539 0.362 RESID 676 (Q): -0.738 -0.718 -0.799 -1.945 1.855 -0.875 RESID 677 (C): 2.768 -0.565 0.554 0.623 4.810 -0.460 RESID 678 (L): 4.906 -0.379 -0.715 -0.745 0.558 0.254 RESID 679 (K): 2.657 0.128 -1.257 -0.243 0.199 0.459 RESID 680 (C): 3.988 -0.347 1.680 1.537 3.231 0.508 RESID 681 (H): -3.940 0.289 0.369 0.828 -0.843 -1.265 RESID 682 (L): 2.928 0.075 1.885 3.109 1.723 0.616 RESID 683 (W): -3.559 0.410 -0.921 0.953 1.712 0.278 RESID 684 (Q): -5.362 -0.721 1.606 0.009 -0.878 0.206 RESID 685 (H): 1.191 0.351 0.145 0.489 0.702 1.288 RESID 686 (A): -3.056 -0.352 -0.486 -0.442 -1.002 -0.265 RESID 687 (K): -1.251 -0.190 1.984 0.468 0.560 1.240 RESID 688 (C): 2.312 -0.534 -0.063 1.682 3.515 -1.463 RESID 689 (V): -6.518 0.076 0.363 -2.185 -1.201 -0.380 RESID 690 (N): 0.419 -0.126 -0.532 -0.365 0.160 0.015 RESID 691 (Y): 0.323 -0.190 1.521 -0.157 -1.625 0.619 RESID 692 (D): 6.268 -0.597 -0.578 1.287 -2.791 -0.072 RESID 693 (E): 2.574 -0.124 -0.451 -1.056 -0.275 -0.019 RESID 694 (K): 0.646 -0.018 -0.262 -0.833 -0.238 -0.208 RESID 695 (N): 2.742 -0.152 0.102 0.354 -0.979 0.040 RESID 696 (L): -1.638 -0.148 0.395 -0.389 -0.028 0.366 RESID 697 (K): -0.658 -0.095 0.012 -0.596 -0.259 0.596 RESID 698 (I): -0.183 -0.136 -0.727 0.365 -0.407 0.256 RESID 699 (K): 2.334 0.085 ----- -1.086 1.423 0.028 RESID 700 (P): ----- 0.090 -0.566 -0.492 0.801 ----- RESID 701 (F): 5.641 -0.335 -1.424 2.248 -1.439 0.819 RESID 702 (Y): 1.615 0.223 -1.488 -2.009 -1.046 -1.108 RESID 703 (C): 4.976 -0.548 ----- 1.046 1.362 0.793 RESID 704 (P): ----- -0.061 0.952 0.188 0.395 ----- RESID 705 (H): -0.589 -0.222 -0.058 -0.439 0.555 -0.406 RESID 706 (C): 5.793 -0.472 0.374 1.068 3.338 0.444 RESID 707 (L): -2.314 -0.180 0.190 -1.210 0.456 0.613 RESID 708 (V): 0.107 0.157 -0.755 -2.155 0.506 -0.225 RESID 709 (A): 1.354 0.010 -0.818 -1.660 -0.189 0.022 RESID 710 (M): 0.606 -0.124 -1.382 -1.797 0.061 -0.065 RESID 711 (E): 3.002 -0.082 ----- -0.335 -0.126 0.091 RESID 712 (P): ----- -0.028 -0.185 -0.316 0.379 ----- RESID 713 (V): -1.800 -0.087 -0.672 0.503 0.576 0.068 RESID 714 (S): 0.707 -0.164 0.314 -0.773 0.250 -0.072 RESID 715 (T): -0.838 -0.240 -0.262 -0.194 -0.998 -0.054 DATA CS_STAT_INFO N RMS: 3.498 ppm Count: 59 Average Difference: -1.048 +/- 3.366 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 64 Average Difference: 0.108 +/- 0.295 ppm DATA CS_STAT_INFO C RMS: 1.141 ppm Count: 59 Average Difference: 0.258 +/- 1.121 ppm DATA CS_STAT_INFO CA RMS: 1.240 ppm Count: 63 Average Difference: 0.022 +/- 1.249 ppm DATA CS_STAT_INFO CB RMS: 1.582 ppm Count: 62 Average Difference: -0.491 +/- 1.516 ppm DATA CS_STAT_INFO HN RMS: 0.550 ppm Count: 59 Average Difference: -0.047 +/- 0.553 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 125.254 -5.187 RESID 653 (N): HA 4.588 4.588 4.928 -0.340 RESID 653 (N): C 175.383 175.383 175.214 0.169 RESID 653 (N): CA 53.194 53.194 53.196 -0.002 RESID 653 (N): CB 38.813 38.813 38.865 -0.052 RESID 653 (N): H 8.357 8.357 8.713 -0.356 RESID 654 (T): N 113.812 113.812 115.353 -1.541 RESID 654 (T): HA 4.260 4.260 4.414 -0.154 RESID 654 (T): C 174.825 174.825 174.878 -0.053 RESID 654 (T): CA 61.806 61.806 62.726 -0.920 RESID 654 (T): CB 69.645 69.645 69.475 0.170 RESID 654 (T): H 8.040 8.040 8.493 -0.453 RESID 655 (S): N 117.231 117.231 116.585 0.646 RESID 655 (S): HA 4.367 4.367 4.513 -0.146 RESID 655 (S): C 174.218 174.218 172.614 1.604 RESID 655 (S): CA 58.681 58.681 57.750 0.931 RESID 655 (S): CB 63.586 63.586 64.731 -1.145 RESID 655 (S): H 8.277 8.277 7.952 0.325 RESID 656 (D): N 121.799 121.799 122.756 -0.957 RESID 656 (D): HA 4.531 4.531 4.404 0.127 RESID 656 (D): C 175.250 175.250 174.331 0.919 RESID 656 (D): CA 54.385 54.385 53.794 0.591 RESID 656 (D): CB 41.069 41.069 41.654 -0.585 RESID 656 (D): H 8.197 8.197 8.093 0.104 RESID 657 (Y): N 122.165 122.165 116.364 5.801 RESID 657 (Y): HA 4.446 4.446 4.569 -0.123 RESID 657 (Y): C 174.607 174.607 175.374 -0.767 RESID 657 (Y): CA 58.688 58.688 57.307 1.381 RESID 657 (Y): CB 39.025 39.025 40.830 -1.805 RESID 657 (Y): H 8.023 8.023 8.279 -0.256 RESID 658 (R): N 128.309 128.309 126.101 2.208 RESID 658 (R): HA 4.377 4.377 4.173 0.204 RESID 658 (R): C 172.871 172.871 175.399 -2.528 RESID 658 (R): CA 55.440 55.440 54.891 0.549 RESID 658 (R): CB 32.262 32.262 28.351 3.911 RESID 658 (R): H 8.637 8.637 8.762 -0.125 RESID 659 (F): N 125.304 125.304 119.792 5.512 RESID 659 (F): HA 4.925 4.925 4.480 0.445 RESID 659 (F): C 174.558 174.558 175.270 -0.712 RESID 659 (F): CA 56.471 56.471 56.123 0.347 RESID 659 (F): CB 41.719 41.719 37.821 3.898 RESID 659 (F): H 8.551 8.551 7.000 1.551 RESID 660 (E): N 128.804 128.804 124.997 3.807 RESID 660 (E): HA 3.954 3.954 4.606 -0.652 RESID 660 (E): C 172.361 172.361 174.611 -2.250 RESID 660 (E): CA 56.471 56.471 55.145 1.326 RESID 660 (E): CB 31.644 31.644 33.147 -1.502 RESID 660 (E): H 7.833 7.833 8.020 -0.187 RESID 661 (C): N 127.001 127.001 122.029 4.972 RESID 661 (C): HA 4.358 4.358 4.698 -0.340 RESID 661 (C): C 176.221 176.221 177.073 -0.852 RESID 661 (C): CA 59.045 59.045 59.070 -0.025 RESID 661 (C): CB 30.839 30.839 28.654 2.185 RESID 661 (C): H 8.356 8.356 8.429 -0.073 RESID 662 (I): N 127.765 127.765 121.609 6.156 RESID 662 (I): HA 4.128 4.128 3.937 0.191 RESID 662 (I): C 176.439 176.439 176.200 0.239 RESID 662 (I): CA 63.306 63.306 63.283 0.023 RESID 662 (I): CB 38.462 38.462 37.444 1.018 RESID 662 (I): H 8.075 8.075 8.488 -0.413 RESID 663 (C): N 120.000 120.000 115.109 4.891 RESID 663 (C): HA 4.538 4.538 4.586 -0.048 RESID 663 (C): C 177.046 177.046 176.377 0.669 RESID 663 (C): CA 58.892 58.892 58.133 0.759 RESID 663 (C): CB 30.994 30.994 27.250 3.744 RESID 663 (C): H 7.661 7.661 7.754 -0.093 RESID 664 (G): N 110.372 110.372 112.158 -1.786 RESID 664 (G): C 173.818 173.818 174.472 -0.654 RESID 664 (G): CA 45.859 45.859 46.290 -0.431 RESID 664 (G): H 7.855 7.855 8.090 -0.235 RESID 665 (E): N 122.002 122.002 119.242 2.760 RESID 665 (E): HA 4.353 4.353 4.434 -0.081 RESID 665 (E): C 175.990 175.990 176.158 -0.168 RESID 665 (E): CA 56.286 56.286 56.939 -0.653 RESID 665 (E): CB 31.276 31.276 31.453 -0.177 RESID 665 (E): H 8.276 8.276 8.311 -0.035 RESID 666 (L): N 122.355 122.355 118.394 3.961 RESID 666 (L): HA 4.349 4.349 4.653 -0.304 RESID 666 (L): C 176.816 176.816 174.690 2.126 RESID 666 (L): CA 54.595 54.595 54.064 0.531 RESID 666 (L): CB 42.549 42.549 45.056 -2.507 RESID 666 (L): H 8.341 8.341 8.261 0.080 RESID 667 (D): N 121.075 121.075 120.301 0.774 RESID 667 (D): HA 4.046 4.046 4.911 -0.865 RESID 667 (D): C 175.432 175.432 174.707 0.725 RESID 667 (D): CA 54.172 54.172 53.776 0.396 RESID 667 (D): CB 41.069 41.069 41.142 -0.072 RESID 667 (D): H 8.325 8.325 8.348 -0.023 RESID 668 (Q): N 121.978 121.978 119.952 2.026 RESID 668 (Q): HA 4.197 4.197 4.797 -0.600 RESID 668 (Q): C 175.420 175.420 174.679 0.741 RESID 668 (Q): CA 55.225 55.225 54.360 0.865 RESID 668 (Q): CB 30.149 30.149 31.595 -1.446 RESID 668 (Q): H 8.083 8.083 7.944 0.139 RESID 669 (I): N 120.079 120.079 117.929 2.150 RESID 669 (I): HA 3.878 3.878 4.031 -0.153 RESID 669 (I): C 175.347 175.347 176.010 -0.663 RESID 669 (I): CA 61.499 61.499 61.803 -0.305 RESID 669 (I): CB 37.123 37.123 38.575 -1.452 RESID 669 (I): H 8.155 8.155 8.447 -0.292 RESID 670 (D): N 123.410 123.410 119.704 3.706 RESID 670 (D): HA 4.426 4.426 4.402 0.024 RESID 670 (D): C 176.124 176.124 177.389 -1.265 RESID 670 (D): CA 53.609 53.609 56.425 -2.817 RESID 670 (D): CB 41.139 41.139 40.980 0.160 RESID 670 (D): H 7.992 7.992 7.773 0.219 RESID 671 (R): N 118.285 118.285 120.148 -1.863 RESID 671 (R): HA 4.169 4.169 4.183 -0.014 RESID 671 (R): C 176.476 176.476 175.745 0.731 RESID 671 (R): CA 56.038 56.038 57.636 -1.597 RESID 671 (R): CB 29.552 29.552 31.060 -1.508 RESID 671 (R): H 8.274 8.274 8.140 0.134 RESID 672 (K): N 122.196 122.196 118.704 3.492 RESID 672 (K): HA 4.486 4.486 4.620 -0.134 RESID 672 (K): CA 54.947 54.947 52.275 2.672 RESID 672 (K): CB 32.262 32.262 31.886 0.376 RESID 672 (K): H 8.060 8.060 8.016 0.044 RESID 673 (P): HA 4.398 4.398 4.441 -0.043 RESID 673 (P): C 177.204 177.204 176.132 1.072 RESID 673 (P): CA 63.964 63.964 63.240 0.723 RESID 673 (P): CB 32.538 32.538 32.154 0.384 RESID 674 (R): N 123.076 123.076 120.941 2.135 RESID 674 (R): HA 5.488 5.488 4.912 0.576 RESID 674 (R): C 174.473 174.473 174.672 -0.199 RESID 674 (R): CA 54.984 54.984 54.099 0.885 RESID 674 (R): CB 35.552 35.552 33.266 2.286 RESID 674 (R): H 8.982 8.982 8.290 0.692 RESID 675 (V): N 116.941 116.941 119.998 -3.057 RESID 675 (V): HA 4.450 4.450 4.234 0.216 RESID 675 (V): C 171.342 171.342 174.937 -3.595 RESID 675 (V): CA 59.526 59.526 60.160 -0.633 RESID 675 (V): CB 35.310 35.310 33.156 2.154 RESID 675 (V): H 9.109 9.109 8.560 0.549 RESID 676 (Q): N 126.293 126.293 125.859 0.434 RESID 676 (Q): HA 4.053 4.053 4.827 -0.774 RESID 676 (Q): C 174.910 174.910 175.669 -0.759 RESID 676 (Q): CA 53.209 53.209 54.838 -1.629 RESID 676 (Q): CB 29.100 29.100 27.373 1.727 RESID 676 (Q): H 7.755 7.755 8.677 -0.922 RESID 677 (C): N 128.217 128.217 126.076 2.141 RESID 677 (C): HA 4.073 4.073 4.757 -0.684 RESID 677 (C): C 177.471 177.471 176.935 0.536 RESID 677 (C): CA 59.449 59.449 58.437 1.012 RESID 677 (C): CB 30.727 30.727 25.603 5.124 RESID 677 (C): H 8.366 8.366 8.852 -0.486 RESID 678 (L): N 131.279 131.279 126.622 4.657 RESID 678 (L): HA 3.838 3.838 3.973 -0.135 RESID 678 (L): C 176.718 176.718 177.236 -0.518 RESID 678 (L): CA 56.849 56.849 57.434 -0.585 RESID 678 (L): CB 42.054 42.054 41.304 0.750 RESID 678 (L): H 8.304 8.304 8.003 0.301 RESID 679 (K): N 120.707 120.707 117.271 3.436 RESID 679 (K): HA 4.335 4.335 4.115 0.220 RESID 679 (K): C 176.160 176.160 177.246 -1.086 RESID 679 (K): CA 57.986 57.986 58.427 -0.441 RESID 679 (K): CB 33.037 33.037 32.590 0.447 RESID 679 (K): H 8.752 8.752 8.274 0.478 RESID 680 (C): N 118.211 118.211 114.049 4.162 RESID 680 (C): HA 4.466 4.466 4.821 -0.355 RESID 680 (C): C 176.306 176.306 174.746 1.560 RESID 680 (C): CA 59.174 59.174 57.625 1.549 RESID 680 (C): CB 31.346 31.346 27.802 3.544 RESID 680 (C): H 8.230 8.230 7.681 0.549 RESID 681 (H): N 113.392 113.392 117.935 -4.543 RESID 681 (H): HA 4.204 4.204 3.938 0.266 RESID 681 (H): C 173.478 173.478 173.211 0.267 RESID 681 (H): CA 56.990 56.990 56.809 0.180 RESID 681 (H): CB 26.556 26.556 27.015 -0.459 RESID 681 (H): H 7.149 7.149 8.128 -0.979 RESID 682 (L): N 124.066 124.066 121.074 2.992 RESID 682 (L): HA 4.295 4.295 4.441 -0.146 RESID 682 (L): C 176.670 176.670 174.859 1.811 RESID 682 (L): CA 56.227 56.227 52.831 3.396 RESID 682 (L): CB 44.035 44.035 43.486 0.549 RESID 682 (L): H 8.172 8.172 7.507 0.665 RESID 683 (W): N 124.208 124.208 125.292 -1.084 RESID 683 (W): HA 5.091 5.091 4.668 0.423 RESID 683 (W): C 174.133 174.133 175.389 -1.256 RESID 683 (W): CA 56.723 56.723 56.230 0.493 RESID 683 (W): CB 31.814 31.814 30.637 1.177 RESID 683 (W): H 8.666 8.666 8.405 0.261 RESID 684 (Q): N 114.943 114.943 119.227 -4.284 RESID 684 (Q): HA 3.965 3.965 4.672 -0.707 RESID 684 (Q): C 176.002 176.002 174.157 1.845 RESID 684 (Q): CA 54.595 54.595 54.537 0.058 RESID 684 (Q): CB 32.755 32.755 33.601 -0.846 RESID 684 (Q): H 8.655 8.655 8.577 0.078 RESID 685 (H): N 121.485 121.485 119.531 1.954 RESID 685 (H): HA 5.011 5.011 4.885 0.126 RESID 685 (H): C 175.990 175.990 176.193 -0.203 RESID 685 (H): CA 58.024 58.024 55.671 2.353 RESID 685 (H): CB 31.454 31.454 31.215 0.239 RESID 685 (H): H 9.487 9.487 8.321 1.166 RESID 686 (A): N 125.728 125.728 128.938 -3.210 RESID 686 (A): HA 3.702 3.702 4.202 -0.500 RESID 686 (A): C 179.000 179.000 178.615 0.385 RESID 686 (A): CA 55.158 55.158 55.606 -0.448 RESID 686 (A): CB 17.858 17.858 18.946 -1.088 RESID 686 (A): H 8.436 8.436 8.702 -0.266 RESID 687 (K): N 116.216 116.216 114.375 1.841 RESID 687 (K): HA 4.124 4.124 4.416 -0.292 RESID 687 (K): C 180.129 180.129 176.069 4.060 RESID 687 (K): CA 58.681 58.681 56.578 2.103 RESID 687 (K): CB 32.262 32.262 31.272 0.990 RESID 687 (K): H 9.407 9.407 8.050 1.357 RESID 688 (C): N 117.136 117.136 117.471 -0.335 RESID 688 (C): HA 3.929 3.929 4.762 -0.833 RESID 688 (C): C 176.439 176.439 175.337 1.102 RESID 688 (C): CA 62.584 62.584 59.346 3.238 RESID 688 (C): CB 30.149 30.149 28.142 2.007 RESID 688 (C): H 6.702 6.702 7.610 -0.908 RESID 689 (V): N 106.705 106.705 117.605 -10.900 RESID 689 (V): HA 4.414 4.414 4.363 0.051 RESID 689 (V): C 175.007 175.007 175.184 -0.177 RESID 689 (V): CA 60.160 60.160 61.564 -1.404 RESID 689 (V): CB 30.924 30.924 33.103 -2.179 RESID 689 (V): H 6.932 6.932 7.306 -0.374 RESID 690 (N): N 117.807 117.807 115.720 2.087 RESID 690 (N): HA 4.266 4.266 4.446 -0.180 RESID 690 (N): C 173.405 173.405 173.909 -0.504 RESID 690 (N): CA 54.147 54.147 54.715 -0.568 RESID 690 (N): CB 37.094 37.094 36.495 0.599 RESID 690 (N): H 7.770 7.770 7.969 -0.199 RESID 691 (Y): N 120.010 120.010 118.359 1.651 RESID 691 (Y): HA 4.440 4.440 4.687 -0.247 RESID 691 (Y): C 174.073 174.073 173.230 0.843 RESID 691 (Y): CA 57.695 57.695 57.922 -0.227 RESID 691 (Y): CB 40.575 40.575 42.091 -1.516 RESID 691 (Y): H 8.271 8.271 7.986 0.285 RESID 692 (D): N 126.612 126.612 117.767 8.845 RESID 692 (D): HA 4.365 4.365 4.732 -0.367 RESID 692 (D): C 175.663 175.663 175.058 0.605 RESID 692 (D): CA 52.834 52.834 52.877 -0.043 RESID 692 (D): CB 41.374 41.374 43.421 -2.047 RESID 692 (D): H 7.799 7.799 7.601 0.199 RESID 693 (E): N 125.198 125.198 117.574 7.624 RESID 693 (E): HA 3.924 3.924 4.024 -0.100 RESID 693 (E): C 177.119 177.119 177.920 -0.801 RESID 693 (E): CA 58.188 58.188 58.642 -0.454 RESID 693 (E): CB 29.097 29.097 29.267 -0.170 RESID 693 (E): H 8.792 8.792 8.706 0.086 RESID 694 (K): N 120.048 120.048 120.314 -0.266 RESID 694 (K): HA 4.070 4.070 3.965 0.105 RESID 694 (K): C 177.168 177.168 178.955 -1.787 RESID 694 (K): CA 57.554 57.554 59.036 -1.482 RESID 694 (K): CB 31.487 31.487 32.008 -0.521 RESID 694 (K): H 8.294 8.294 7.773 0.521 RESID 695 (N): N 117.271 117.271 117.030 0.241 RESID 695 (N): HA 4.610 4.610 4.508 0.102 RESID 695 (N): C 175.517 175.517 176.731 -1.214 RESID 695 (N): CA 52.975 52.975 54.440 -1.465 RESID 695 (N): CB 38.673 38.673 38.410 0.263 RESID 695 (N): H 7.809 7.809 8.095 -0.286 RESID 696 (L): N 122.015 122.015 121.881 0.134 RESID 696 (L): HA 4.208 4.208 4.450 -0.242 RESID 696 (L): C 177.823 177.823 177.428 0.395 RESID 696 (L): CA 57.202 57.202 57.468 -0.266 RESID 696 (L): CB 42.125 42.125 42.091 0.034 RESID 696 (L): H 7.764 7.764 7.302 0.462 RESID 697 (K): N 116.437 116.437 117.531 -1.094 RESID 697 (K): HA 4.137 4.137 4.116 0.021 RESID 697 (K): C 176.536 176.536 177.231 -0.695 RESID 697 (K): CA 56.957 56.957 58.702 -1.745 RESID 697 (K): CB 32.051 32.051 32.210 -0.159 RESID 697 (K): H 8.277 8.277 7.622 0.655 RESID 698 (I): N 117.807 117.807 117.268 0.539 RESID 698 (I): HA 4.067 4.067 4.113 -0.046 RESID 698 (I): C 175.700 175.700 176.701 -1.001 RESID 698 (I): CA 61.827 61.827 62.135 -0.308 RESID 698 (I): CB 39.166 39.166 39.014 0.152 RESID 698 (I): H 7.650 7.650 7.119 0.531 RESID 699 (K): N 123.286 123.286 120.084 3.202 RESID 699 (K): HA 4.755 4.755 4.783 -0.028 RESID 699 (K): CA 53.397 53.397 53.868 -0.471 RESID 699 (K): CB 33.601 33.601 32.294 1.307 RESID 699 (K): H 8.121 8.121 8.061 0.060 RESID 700 (P): HA 4.250 4.250 4.048 0.202 RESID 700 (P): C 175.213 175.213 175.355 -0.142 RESID 700 (P): CA 62.800 62.800 63.081 -0.281 RESID 700 (P): CB 32.722 32.722 31.875 0.847 RESID 701 (F): N 122.959 122.959 116.279 6.680 RESID 701 (F): HA 4.247 4.247 4.417 -0.170 RESID 701 (F): C 171.657 171.657 173.126 -1.469 RESID 701 (F): CA 58.140 58.140 56.118 2.022 RESID 701 (F): CB 39.448 39.448 41.335 -1.887 RESID 701 (F): H 8.042 8.042 7.124 0.918 RESID 702 (Y): N 123.854 123.854 121.422 2.432 RESID 702 (Y): HA 5.030 5.030 4.810 0.220 RESID 702 (Y): C 173.915 173.915 175.461 -1.546 RESID 702 (Y): CA 54.806 54.806 56.714 -1.908 RESID 702 (Y): CB 41.069 41.069 42.056 -0.987 RESID 702 (Y): H 6.754 6.754 7.754 -1.000 RESID 703 (C): N 124.963 124.963 119.407 5.556 RESID 703 (C): HA 4.253 4.253 4.845 -0.592 RESID 703 (C): CA 57.300 57.300 56.316 0.984 RESID 703 (C): CB 28.951 28.951 27.386 1.565 RESID 703 (C): H 9.298 9.298 8.493 0.805 RESID 704 (P): HA 4.047 4.047 4.220 -0.173 RESID 704 (P): C 178.818 178.818 177.868 0.950 RESID 704 (P): CA 65.651 65.651 65.480 0.171 RESID 704 (P): CB 31.991 31.991 31.733 0.258 RESID 705 (H): N 115.532 115.532 116.241 -0.709 RESID 705 (H): HA 4.282 4.282 4.350 -0.068 RESID 705 (H): C 177.689 177.689 177.091 0.598 RESID 705 (H): CA 58.646 58.646 59.644 -0.998 RESID 705 (H): CB 29.726 29.726 29.757 -0.031 RESID 705 (H): H 7.843 7.843 8.441 -0.598 RESID 706 (C): N 124.314 124.314 118.106 6.208 RESID 706 (C): HA 3.771 3.771 4.257 -0.486 RESID 706 (C): C 177.204 177.204 176.803 0.401 RESID 706 (C): CA 64.247 64.247 63.338 0.909 RESID 706 (C): CB 29.443 29.443 26.088 3.355 RESID 706 (C): H 8.442 8.442 8.007 0.435 RESID 707 (L): N 119.208 119.208 120.380 -1.172 RESID 707 (L): HA 3.750 3.750 4.158 -0.408 RESID 707 (L): C 178.903 178.903 178.645 0.258 RESID 707 (L): CA 57.202 57.202 57.788 -0.586 RESID 707 (L): CB 41.983 41.983 41.699 0.284 RESID 707 (L): H 8.162 8.162 7.579 0.583 RESID 708 (V): N 116.959 116.959 119.220 -2.261 RESID 708 (V): HA 3.749 3.749 3.791 -0.042 RESID 708 (V): C 176.876 176.876 176.947 -0.071 RESID 708 (V): CA 64.077 64.077 65.042 -0.965 RESID 708 (V): CB 31.984 31.984 30.755 1.229 RESID 708 (V): H 7.161 7.161 7.640 -0.479 RESID 709 (A): N 122.758 122.758 123.049 -0.291 RESID 709 (A): HA 4.113 4.113 4.035 0.078 RESID 709 (A): C 177.859 177.859 178.868 -1.009 RESID 709 (A): CA 52.693 52.693 54.562 -1.869 RESID 709 (A): CB 18.736 18.736 19.026 -0.291 RESID 709 (A): H 7.408 7.408 7.834 -0.426 RESID 710 (M): N 117.242 117.242 115.443 1.799 RESID 710 (M): HA 4.197 4.197 4.379 -0.182 RESID 710 (M): C 175.832 175.832 176.383 -0.551 RESID 710 (M): CA 55.557 55.557 56.784 -1.227 RESID 710 (M): CB 33.440 33.440 33.577 -0.137 RESID 710 (M): H 7.586 7.586 7.664 -0.078 RESID 711 (E): N 122.546 122.546 115.798 6.748 RESID 711 (E): HA 4.387 4.387 4.153 0.234 RESID 711 (E): CA 54.384 54.384 55.946 -1.562 RESID 711 (E): CB 29.444 29.444 28.482 0.962 RESID 711 (E): H 7.828 7.828 7.770 0.058 RESID 712 (P): HA 4.332 4.332 4.331 0.001 RESID 712 (P): C 176.876 176.876 176.465 0.411 RESID 712 (P): CA 62.994 62.994 63.042 -0.048 RESID 712 (P): CB 31.922 31.922 32.002 -0.080 RESID 713 (V): N 120.328 120.328 121.251 -0.923 RESID 713 (V): HA 3.993 3.993 3.975 0.018 RESID 713 (V): C 176.257 176.257 176.393 -0.136 RESID 713 (V): CA 62.133 62.133 62.825 -0.692 RESID 713 (V): CB 32.615 32.615 31.669 0.946 RESID 713 (V): H 8.157 8.157 8.095 0.062 RESID 714 (S): N 119.503 119.503 124.544 -5.041 RESID 714 (S): HA 4.440 4.440 4.512 -0.072 RESID 714 (S): C 174.619 174.619 174.296 0.323 RESID 714 (S): CA 57.976 57.976 58.311 -0.335 RESID 714 (S): CB 63.816 63.816 62.474 1.342 RESID 714 (S): H 8.368 8.368 8.566 -0.198 RESID 715 (T): N 116.281 116.281 122.441 -6.160 RESID 715 (T): HA 4.261 4.261 4.520 -0.259 RESID 715 (T): C 173.559 173.559 174.407 -0.848 RESID 715 (T): CA 61.499 61.499 61.599 -0.100 RESID 715 (T): CB 69.476 69.476 70.016 -0.540 RESID 715 (T): H 8.141 8.141 7.983 0.158 N HA C CA CB H RESID 654 (T): -1.541 -0.154 -0.053 -0.920 0.170 -0.453 RESID 655 (S): 0.646 -0.146 1.604 0.931 -1.145 0.325 RESID 656 (D): -0.957 0.127 0.919 0.591 -0.585 0.104 RESID 657 (Y): 5.801 -0.123 -0.767 1.381 -1.805 -0.256 RESID 658 (R): 2.208 0.204 -2.528 0.549 3.911 -0.125 RESID 659 (F): 5.512 0.445 -0.712 0.347 3.898 1.551 RESID 660 (E): 3.807 -0.652 -2.250 1.326 -1.502 -0.187 RESID 661 (C): 4.972 -0.340 -0.852 -0.025 2.185 -0.073 RESID 662 (I): 6.156 0.191 0.239 0.023 1.018 -0.413 RESID 663 (C): 4.891 -0.048 0.669 0.759 3.744 -0.093 RESID 664 (G): -1.786 ----- -0.654 -0.431 ----- -0.235 RESID 665 (E): 2.760 -0.081 -0.168 -0.653 -0.177 -0.035 RESID 666 (L): 3.961 -0.304 2.126 0.531 -2.507 0.080 RESID 667 (D): 0.774 -0.865 0.725 0.396 -0.072 -0.023 RESID 668 (Q): 2.026 -0.600 0.741 0.865 -1.446 0.139 RESID 669 (I): 2.150 -0.153 -0.663 -0.305 -1.452 -0.292 RESID 670 (D): 3.706 0.024 -1.265 -2.817 0.160 0.219 RESID 671 (R): -1.863 -0.014 0.731 -1.597 -1.508 0.134 RESID 672 (K): 3.492 -0.134 ----- 2.672 0.376 0.044 RESID 673 (P): ----- -0.043 1.072 0.723 0.384 ----- RESID 674 (R): 2.135 0.576 -0.199 0.885 2.286 0.692 RESID 675 (V): -3.057 0.216 -3.595 -0.633 2.154 0.549 RESID 676 (Q): 0.434 -0.774 -0.759 -1.629 1.727 -0.922 RESID 677 (C): 2.141 -0.684 0.536 1.012 5.124 -0.486 RESID 678 (L): 4.657 -0.135 -0.518 -0.585 0.750 0.301 RESID 679 (K): 3.436 0.220 -1.086 -0.441 0.447 0.478 RESID 680 (C): 4.162 -0.355 1.560 1.549 3.544 0.549 RESID 681 (H): -4.543 0.266 0.267 0.180 -0.459 -0.979 RESID 682 (L): 2.992 -0.146 1.811 3.396 0.549 0.665 RESID 683 (W): -1.084 0.423 -1.256 0.493 1.177 0.261 RESID 684 (Q): -4.284 -0.707 1.845 0.058 -0.846 0.078 RESID 685 (H): 1.954 0.126 -0.203 2.353 0.239 1.166 RESID 686 (A): -3.210 -0.500 0.385 -0.448 -1.088 -0.266 RESID 687 (K): 1.841 -0.292 4.060 2.103 0.990 1.357 RESID 688 (C): -0.335 -0.833 1.102 3.238 2.007 -0.908 RESID 689 (V): -10.900 0.051 -0.177 -1.404 -2.179 -0.374 RESID 690 (N): 2.087 -0.180 -0.504 -0.568 0.599 -0.199 RESID 691 (Y): 1.651 -0.247 0.843 -0.227 -1.516 0.285 RESID 692 (D): 8.845 -0.367 0.605 -0.043 -2.047 0.199 RESID 693 (E): 7.624 -0.100 -0.801 -0.454 -0.170 0.086 RESID 694 (K): -0.266 0.105 -1.787 -1.482 -0.521 0.521 RESID 695 (N): 0.241 0.102 -1.214 -1.465 0.263 -0.286 RESID 696 (L): 0.134 -0.242 0.395 -0.266 0.034 0.462 RESID 697 (K): -1.094 0.021 -0.695 -1.745 -0.159 0.655 RESID 698 (I): 0.539 -0.046 -1.001 -0.308 0.152 0.531 RESID 699 (K): 3.202 -0.028 ----- -0.471 1.307 0.060 RESID 700 (P): ----- 0.202 -0.142 -0.281 0.847 ----- RESID 701 (F): 6.680 -0.170 -1.469 2.022 -1.887 0.918 RESID 702 (Y): 2.432 0.220 -1.546 -1.908 -0.987 -1.000 RESID 703 (C): 5.556 -0.592 ----- 0.984 1.565 0.805 RESID 704 (P): ----- -0.173 0.950 0.171 0.258 ----- RESID 705 (H): -0.709 -0.068 0.598 -0.998 -0.031 -0.598 RESID 706 (C): 6.208 -0.486 0.401 0.909 3.355 0.435 RESID 707 (L): -1.172 -0.408 0.258 -0.586 0.284 0.583 RESID 708 (V): -2.261 -0.042 -0.071 -0.965 1.229 -0.479 RESID 709 (A): -0.291 0.078 -1.009 -1.869 -0.291 -0.426 RESID 710 (M): 1.799 -0.182 -0.551 -1.227 -0.137 -0.078 RESID 711 (E): 6.748 0.234 ----- -1.562 0.962 0.058 RESID 712 (P): ----- 0.001 0.411 -0.048 -0.080 ----- RESID 713 (V): -0.923 0.018 -0.136 -0.692 0.946 0.062 RESID 714 (S): -5.041 -0.072 0.323 -0.335 1.342 -0.198 RESID 715 (T): -6.160 -0.259 -0.848 -0.100 -0.540 0.158 DATA CS_STAT_INFO N RMS: 3.941 ppm Count: 59 Average Difference: -1.249 +/- 3.769 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 64 Average Difference: 0.127 +/- 0.312 ppm DATA CS_STAT_INFO C RMS: 1.219 ppm Count: 59 Average Difference: 0.070 +/- 1.227 ppm DATA CS_STAT_INFO CA RMS: 1.243 ppm Count: 63 Average Difference: -0.015 +/- 1.253 ppm DATA CS_STAT_INFO CB RMS: 1.657 ppm Count: 62 Average Difference: -0.400 +/- 1.621 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 59 Average Difference: -0.081 +/- 0.534 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 122.326 -2.259 RESID 653 (N): HA 4.588 4.588 4.961 -0.373 RESID 653 (N): C 175.383 175.383 175.585 -0.202 RESID 653 (N): CA 53.194 53.194 53.227 -0.034 RESID 653 (N): CB 38.813 38.813 39.022 -0.209 RESID 653 (N): H 8.357 8.357 8.746 -0.389 RESID 654 (T): N 113.812 113.812 113.421 0.391 RESID 654 (T): HA 4.260 4.260 4.187 0.073 RESID 654 (T): C 174.825 174.825 174.829 -0.004 RESID 654 (T): CA 61.806 61.806 63.590 -1.784 RESID 654 (T): CB 69.645 69.645 69.140 0.505 RESID 654 (T): H 8.040 8.040 8.238 -0.198 RESID 655 (S): N 117.231 117.231 116.899 0.332 RESID 655 (S): HA 4.367 4.367 4.446 -0.079 RESID 655 (S): C 174.218 174.218 172.651 1.567 RESID 655 (S): CA 58.681 58.681 57.135 1.546 RESID 655 (S): CB 63.586 63.586 65.749 -2.163 RESID 655 (S): H 8.277 8.277 7.858 0.419 RESID 656 (D): N 121.799 121.799 125.368 -3.569 RESID 656 (D): HA 4.531 4.531 4.423 0.107 RESID 656 (D): C 175.250 175.250 175.581 -0.331 RESID 656 (D): CA 54.385 54.385 54.459 -0.074 RESID 656 (D): CB 41.069 41.069 40.642 0.427 RESID 656 (D): H 8.197 8.197 8.469 -0.272 RESID 657 (Y): N 122.165 122.165 123.720 -1.555 RESID 657 (Y): HA 4.446 4.446 4.378 0.068 RESID 657 (Y): C 174.607 174.607 175.247 -0.640 RESID 657 (Y): CA 58.688 58.688 57.632 1.056 RESID 657 (Y): CB 39.025 39.025 37.450 1.575 RESID 657 (Y): H 8.023 8.023 8.312 -0.289 RESID 658 (R): N 128.309 128.309 124.970 3.339 RESID 658 (R): HA 4.377 4.377 4.239 0.138 RESID 658 (R): C 172.871 172.871 175.394 -2.523 RESID 658 (R): CA 55.440 55.440 54.893 0.547 RESID 658 (R): CB 32.262 32.262 29.418 2.844 RESID 658 (R): H 8.637 8.637 7.951 0.686 RESID 659 (F): N 125.304 125.304 121.932 3.372 RESID 659 (F): HA 4.925 4.925 4.653 0.272 RESID 659 (F): C 174.558 174.558 173.789 0.769 RESID 659 (F): CA 56.471 56.471 56.595 -0.124 RESID 659 (F): CB 41.719 41.719 39.249 2.470 RESID 659 (F): H 8.551 8.551 7.685 0.866 RESID 660 (E): N 128.804 128.804 123.143 5.661 RESID 660 (E): HA 3.954 3.954 4.509 -0.555 RESID 660 (E): C 172.361 172.361 174.826 -2.465 RESID 660 (E): CA 56.471 56.471 55.274 1.197 RESID 660 (E): CB 31.644 31.644 32.810 -1.166 RESID 660 (E): H 7.833 7.833 7.973 -0.140 RESID 661 (C): N 127.001 127.001 122.585 4.416 RESID 661 (C): HA 4.358 4.358 4.662 -0.304 RESID 661 (C): C 176.221 176.221 177.038 -0.817 RESID 661 (C): CA 59.045 59.045 59.017 0.028 RESID 661 (C): CB 30.839 30.839 28.369 2.470 RESID 661 (C): H 8.356 8.356 8.786 -0.430 RESID 662 (I): N 127.765 127.765 122.640 5.125 RESID 662 (I): HA 4.128 4.128 3.981 0.147 RESID 662 (I): C 176.439 176.439 175.948 0.491 RESID 662 (I): CA 63.306 63.306 63.342 -0.036 RESID 662 (I): CB 38.462 38.462 36.736 1.726 RESID 662 (I): H 8.075 8.075 8.588 -0.513 RESID 663 (C): N 120.000 120.000 116.066 3.934 RESID 663 (C): HA 4.538 4.538 4.651 -0.113 RESID 663 (C): C 177.046 177.046 176.399 0.647 RESID 663 (C): CA 58.892 58.892 58.274 0.618 RESID 663 (C): CB 30.994 30.994 29.254 1.740 RESID 663 (C): H 7.661 7.661 7.822 -0.161 RESID 664 (G): N 110.372 110.372 111.566 -1.194 RESID 664 (G): C 173.818 173.818 175.348 -1.530 RESID 664 (G): CA 45.859 45.859 46.492 -0.633 RESID 664 (G): H 7.855 7.855 8.163 -0.308 RESID 665 (E): N 122.002 122.002 119.462 2.540 RESID 665 (E): HA 4.353 4.353 4.293 0.060 RESID 665 (E): C 175.990 175.990 176.731 -0.741 RESID 665 (E): CA 56.286 56.286 57.851 -1.565 RESID 665 (E): CB 31.276 31.276 30.412 0.864 RESID 665 (E): H 8.276 8.276 8.036 0.240 RESID 666 (L): N 122.355 122.355 118.205 4.150 RESID 666 (L): HA 4.349 4.349 4.693 -0.344 RESID 666 (L): C 176.816 176.816 175.083 1.733 RESID 666 (L): CA 54.595 54.595 53.933 0.662 RESID 666 (L): CB 42.549 42.549 44.663 -2.114 RESID 666 (L): H 8.341 8.341 7.914 0.427 RESID 667 (D): N 121.075 121.075 118.507 2.568 RESID 667 (D): HA 4.046 4.046 4.647 -0.601 RESID 667 (D): C 175.432 175.432 174.469 0.963 RESID 667 (D): CA 54.172 54.172 54.096 0.076 RESID 667 (D): CB 41.069 41.069 41.319 -0.250 RESID 667 (D): H 8.325 8.325 8.451 -0.126 RESID 668 (Q): N 121.978 121.978 118.996 2.982 RESID 668 (Q): HA 4.197 4.197 4.723 -0.526 RESID 668 (Q): C 175.420 175.420 176.259 -0.839 RESID 668 (Q): CA 55.225 55.225 53.976 1.249 RESID 668 (Q): CB 30.149 30.149 31.497 -1.347 RESID 668 (Q): H 8.083 8.083 8.211 -0.128 RESID 669 (I): N 120.079 120.079 122.336 -2.257 RESID 669 (I): HA 3.878 3.878 4.017 -0.139 RESID 669 (I): C 175.347 175.347 175.914 -0.567 RESID 669 (I): CA 61.499 61.499 63.536 -2.037 RESID 669 (I): CB 37.123 37.123 38.002 -0.879 RESID 669 (I): H 8.155 8.155 8.749 -0.594 RESID 670 (D): N 123.410 123.410 118.530 4.880 RESID 670 (D): HA 4.426 4.426 4.360 0.066 RESID 670 (D): C 176.124 176.124 177.413 -1.289 RESID 670 (D): CA 53.609 53.609 56.280 -2.671 RESID 670 (D): CB 41.139 41.139 40.729 0.410 RESID 670 (D): H 7.992 7.992 8.284 -0.292 RESID 671 (R): N 118.285 118.285 118.394 -0.109 RESID 671 (R): HA 4.169 4.169 4.432 -0.263 RESID 671 (R): C 176.476 176.476 176.647 -0.171 RESID 671 (R): CA 56.038 56.038 56.773 -0.736 RESID 671 (R): CB 29.552 29.552 31.858 -2.305 RESID 671 (R): H 8.274 8.274 7.771 0.503 RESID 672 (K): N 122.196 122.196 118.692 3.504 RESID 672 (K): HA 4.486 4.486 4.753 -0.267 RESID 672 (K): CA 54.947 54.947 52.380 2.567 RESID 672 (K): CB 32.262 32.262 33.281 -1.019 RESID 672 (K): H 8.060 8.060 7.794 0.266 RESID 673 (P): HA 4.398 4.398 4.265 0.133 RESID 673 (P): C 177.204 177.204 175.659 1.545 RESID 673 (P): CA 63.964 63.964 63.570 0.394 RESID 673 (P): CB 32.538 32.538 31.996 0.542 RESID 674 (R): N 123.076 123.076 120.396 2.680 RESID 674 (R): HA 5.488 5.488 4.889 0.599 RESID 674 (R): C 174.473 174.473 174.740 -0.267 RESID 674 (R): CA 54.984 54.984 54.404 0.580 RESID 674 (R): CB 35.552 35.552 32.682 2.870 RESID 674 (R): H 8.982 8.982 8.075 0.907 RESID 675 (V): N 116.941 116.941 119.553 -2.612 RESID 675 (V): HA 4.450 4.450 4.150 0.300 RESID 675 (V): C 171.342 171.342 175.244 -3.902 RESID 675 (V): CA 59.526 59.526 60.711 -1.185 RESID 675 (V): CB 35.310 35.310 33.061 2.249 RESID 675 (V): H 9.109 9.109 8.635 0.474 RESID 676 (Q): N 126.293 126.293 126.388 -0.095 RESID 676 (Q): HA 4.053 4.053 5.035 -0.982 RESID 676 (Q): C 174.910 174.910 175.855 -0.945 RESID 676 (Q): CA 53.209 53.209 54.837 -1.628 RESID 676 (Q): CB 29.100 29.100 27.853 1.247 RESID 676 (Q): H 7.755 7.755 8.700 -0.945 RESID 677 (C): N 128.217 128.217 126.112 2.105 RESID 677 (C): HA 4.073 4.073 4.634 -0.561 RESID 677 (C): C 177.471 177.471 176.800 0.671 RESID 677 (C): CA 59.449 59.449 58.862 0.587 RESID 677 (C): CB 30.727 30.727 25.566 5.161 RESID 677 (C): H 8.366 8.366 8.687 -0.321 RESID 678 (L): N 131.279 131.279 126.676 4.603 RESID 678 (L): HA 3.838 3.838 4.043 -0.205 RESID 678 (L): C 176.718 176.718 177.610 -0.892 RESID 678 (L): CA 56.849 56.849 57.474 -0.625 RESID 678 (L): CB 42.054 42.054 41.212 0.841 RESID 678 (L): H 8.304 8.304 8.239 0.065 RESID 679 (K): N 120.707 120.707 118.378 2.329 RESID 679 (K): HA 4.335 4.335 4.101 0.234 RESID 679 (K): C 176.160 176.160 177.013 -0.853 RESID 679 (K): CA 57.986 57.986 57.768 0.218 RESID 679 (K): CB 33.037 33.037 32.896 0.141 RESID 679 (K): H 8.752 8.752 8.371 0.381 RESID 680 (C): N 118.211 118.211 114.927 3.284 RESID 680 (C): HA 4.466 4.466 4.714 -0.248 RESID 680 (C): C 176.306 176.306 174.484 1.822 RESID 680 (C): CA 59.174 59.174 57.675 1.499 RESID 680 (C): CB 31.346 31.346 27.700 3.646 RESID 680 (C): H 8.230 8.230 7.600 0.630 RESID 681 (H): N 113.392 113.392 117.998 -4.606 RESID 681 (H): HA 4.204 4.204 4.054 0.150 RESID 681 (H): C 173.478 173.478 172.963 0.515 RESID 681 (H): CA 56.990 56.990 56.485 0.505 RESID 681 (H): CB 26.556 26.556 26.912 -0.356 RESID 681 (H): H 7.149 7.149 7.868 -0.719 RESID 682 (L): N 124.066 124.066 121.370 2.696 RESID 682 (L): HA 4.295 4.295 4.345 -0.050 RESID 682 (L): C 176.670 176.670 175.067 1.603 RESID 682 (L): CA 56.227 56.227 52.859 3.368 RESID 682 (L): CB 44.035 44.035 43.084 0.951 RESID 682 (L): H 8.172 8.172 7.341 0.831 RESID 683 (W): N 124.208 124.208 126.251 -2.043 RESID 683 (W): HA 5.091 5.091 4.735 0.356 RESID 683 (W): C 174.133 174.133 175.336 -1.203 RESID 683 (W): CA 56.723 56.723 55.930 0.793 RESID 683 (W): CB 31.814 31.814 29.943 1.871 RESID 683 (W): H 8.666 8.666 8.354 0.312 RESID 684 (Q): N 114.943 114.943 120.611 -5.668 RESID 684 (Q): HA 3.965 3.965 4.692 -0.727 RESID 684 (Q): C 176.002 176.002 174.422 1.580 RESID 684 (Q): CA 54.595 54.595 54.381 0.214 RESID 684 (Q): CB 32.755 32.755 34.038 -1.282 RESID 684 (Q): H 8.655 8.655 8.737 -0.082 RESID 685 (H): N 121.485 121.485 119.200 2.285 RESID 685 (H): HA 5.011 5.011 4.711 0.300 RESID 685 (H): C 175.990 175.990 176.208 -0.218 RESID 685 (H): CA 58.024 58.024 56.310 1.714 RESID 685 (H): CB 31.454 31.454 30.799 0.655 RESID 685 (H): H 9.487 9.487 8.275 1.212 RESID 686 (A): N 125.728 125.728 129.803 -4.075 RESID 686 (A): HA 3.702 3.702 4.191 -0.489 RESID 686 (A): C 179.000 179.000 179.046 -0.046 RESID 686 (A): CA 55.158 55.158 55.471 -0.313 RESID 686 (A): CB 17.858 17.858 18.854 -0.996 RESID 686 (A): H 8.436 8.436 8.856 -0.420 RESID 687 (K): N 116.216 116.216 114.446 1.770 RESID 687 (K): HA 4.124 4.124 4.419 -0.295 RESID 687 (K): C 180.129 180.129 176.076 4.053 RESID 687 (K): CA 58.681 58.681 56.358 2.323 RESID 687 (K): CB 32.262 32.262 30.835 1.427 RESID 687 (K): H 9.407 9.407 7.928 1.479 RESID 688 (C): N 117.136 117.136 117.219 -0.083 RESID 688 (C): HA 3.929 3.929 4.700 -0.771 RESID 688 (C): C 176.439 176.439 175.529 0.910 RESID 688 (C): CA 62.584 62.584 59.209 3.375 RESID 688 (C): CB 30.149 30.149 28.610 1.539 RESID 688 (C): H 6.702 6.702 7.651 -0.949 RESID 689 (V): N 106.705 106.705 118.086 -11.381 RESID 689 (V): HA 4.414 4.414 4.378 0.036 RESID 689 (V): C 175.007 175.007 175.105 -0.098 RESID 689 (V): CA 60.160 60.160 61.739 -1.579 RESID 689 (V): CB 30.924 30.924 32.985 -2.061 RESID 689 (V): H 6.932 6.932 7.443 -0.511 RESID 690 (N): N 117.807 117.807 116.808 0.999 RESID 690 (N): HA 4.266 4.266 4.437 -0.171 RESID 690 (N): C 173.405 173.405 173.599 -0.194 RESID 690 (N): CA 54.147 54.147 54.760 -0.612 RESID 690 (N): CB 37.094 37.094 37.090 0.004 RESID 690 (N): H 7.770 7.770 8.039 -0.269 RESID 691 (Y): N 120.010 120.010 119.093 0.917 RESID 691 (Y): HA 4.440 4.440 4.610 -0.170 RESID 691 (Y): C 174.073 174.073 173.000 1.073 RESID 691 (Y): CA 57.695 57.695 57.926 -0.231 RESID 691 (Y): CB 40.575 40.575 42.027 -1.452 RESID 691 (Y): H 8.271 8.271 7.862 0.409 RESID 692 (D): N 126.612 126.612 119.283 7.329 RESID 692 (D): HA 4.365 4.365 4.882 -0.517 RESID 692 (D): C 175.663 175.663 174.993 0.670 RESID 692 (D): CA 52.834 52.834 52.520 0.314 RESID 692 (D): CB 41.374 41.374 43.781 -2.407 RESID 692 (D): H 7.799 7.799 7.699 0.100 RESID 693 (E): N 125.198 125.198 116.101 9.097 RESID 693 (E): HA 3.924 3.924 4.105 -0.181 RESID 693 (E): C 177.119 177.119 178.136 -1.017 RESID 693 (E): CA 58.188 58.188 58.473 -0.285 RESID 693 (E): CB 29.097 29.097 29.684 -0.587 RESID 693 (E): H 8.792 8.792 8.636 0.156 RESID 694 (K): N 120.048 120.048 119.862 0.186 RESID 694 (K): HA 4.070 4.070 3.988 0.082 RESID 694 (K): C 177.168 177.168 178.123 -0.955 RESID 694 (K): CA 57.554 57.554 58.810 -1.256 RESID 694 (K): CB 31.487 31.487 32.184 -0.697 RESID 694 (K): H 8.294 8.294 7.992 0.302 RESID 695 (N): N 117.271 117.271 115.247 2.024 RESID 695 (N): HA 4.610 4.610 4.577 0.033 RESID 695 (N): C 175.517 175.517 176.782 -1.265 RESID 695 (N): CA 52.975 52.975 54.215 -1.240 RESID 695 (N): CB 38.673 38.673 38.661 0.012 RESID 695 (N): H 7.809 7.809 8.154 -0.345 RESID 696 (L): N 122.015 122.015 121.164 0.851 RESID 696 (L): HA 4.208 4.208 4.440 -0.232 RESID 696 (L): C 177.823 177.823 177.501 0.322 RESID 696 (L): CA 57.202 57.202 57.279 -0.077 RESID 696 (L): CB 42.125 42.125 42.078 0.047 RESID 696 (L): H 7.764 7.764 7.792 -0.028 RESID 697 (K): N 116.437 116.437 117.623 -1.186 RESID 697 (K): HA 4.137 4.137 4.161 -0.024 RESID 697 (K): C 176.536 176.536 177.413 -0.877 RESID 697 (K): CA 56.957 56.957 58.725 -1.768 RESID 697 (K): CB 32.051 32.051 32.305 -0.254 RESID 697 (K): H 8.277 8.277 7.627 0.650 RESID 698 (I): N 117.807 117.807 117.170 0.637 RESID 698 (I): HA 4.067 4.067 4.126 -0.059 RESID 698 (I): C 175.700 175.700 176.648 -0.948 RESID 698 (I): CA 61.827 61.827 62.150 -0.323 RESID 698 (I): CB 39.166 39.166 38.910 0.256 RESID 698 (I): H 7.650 7.650 7.129 0.521 RESID 699 (K): N 123.286 123.286 120.348 2.938 RESID 699 (K): HA 4.755 4.755 4.732 0.023 RESID 699 (K): CA 53.397 53.397 54.016 -0.619 RESID 699 (K): CB 33.601 33.601 32.489 1.113 RESID 699 (K): H 8.121 8.121 7.997 0.124 RESID 700 (P): HA 4.250 4.250 4.103 0.147 RESID 700 (P): C 175.213 175.213 175.668 -0.455 RESID 700 (P): CA 62.800 62.800 62.954 -0.154 RESID 700 (P): CB 32.722 32.722 31.966 0.756 RESID 701 (F): N 122.959 122.959 117.831 5.128 RESID 701 (F): HA 4.247 4.247 4.589 -0.342 RESID 701 (F): C 171.657 171.657 173.266 -1.609 RESID 701 (F): CA 58.140 58.140 56.063 2.077 RESID 701 (F): CB 39.448 39.448 41.380 -1.932 RESID 701 (F): H 8.042 8.042 7.279 0.763 RESID 702 (Y): N 123.854 123.854 121.686 2.168 RESID 702 (Y): HA 5.030 5.030 4.780 0.250 RESID 702 (Y): C 173.915 173.915 175.326 -1.411 RESID 702 (Y): CA 54.806 54.806 56.777 -1.971 RESID 702 (Y): CB 41.069 41.069 42.041 -0.972 RESID 702 (Y): H 6.754 6.754 7.874 -1.120 RESID 703 (C): N 124.963 124.963 120.003 4.960 RESID 703 (C): HA 4.253 4.253 4.883 -0.630 RESID 703 (C): CA 57.300 57.300 55.856 1.444 RESID 703 (C): CB 28.951 28.951 27.946 1.005 RESID 703 (C): H 9.298 9.298 8.509 0.789 RESID 704 (P): HA 4.047 4.047 4.178 -0.131 RESID 704 (P): C 178.818 178.818 178.229 0.589 RESID 704 (P): CA 65.651 65.651 65.266 0.385 RESID 704 (P): CB 31.991 31.991 31.719 0.272 RESID 705 (H): N 115.532 115.532 116.495 -0.963 RESID 705 (H): HA 4.282 4.282 4.355 -0.073 RESID 705 (H): C 177.689 177.689 177.637 0.052 RESID 705 (H): CA 58.646 58.646 59.718 -1.072 RESID 705 (H): CB 29.726 29.726 29.613 0.112 RESID 705 (H): H 7.843 7.843 8.672 -0.829 RESID 706 (C): N 124.314 124.314 118.431 5.883 RESID 706 (C): HA 3.771 3.771 4.248 -0.477 RESID 706 (C): C 177.204 177.204 176.866 0.338 RESID 706 (C): CA 64.247 64.247 63.303 0.944 RESID 706 (C): CB 29.443 29.443 26.326 3.117 RESID 706 (C): H 8.442 8.442 8.149 0.293 RESID 707 (L): N 119.208 119.208 120.770 -1.562 RESID 707 (L): HA 3.750 3.750 4.019 -0.269 RESID 707 (L): C 178.903 178.903 178.571 0.332 RESID 707 (L): CA 57.202 57.202 57.981 -0.779 RESID 707 (L): CB 41.983 41.983 41.568 0.415 RESID 707 (L): H 8.162 8.162 7.502 0.660 RESID 708 (V): N 116.959 116.959 117.704 -0.745 RESID 708 (V): HA 3.749 3.749 4.040 -0.291 RESID 708 (V): C 176.876 176.876 178.734 -1.858 RESID 708 (V): CA 64.077 64.077 65.620 -1.543 RESID 708 (V): CB 31.984 31.984 31.574 0.410 RESID 708 (V): H 7.161 7.161 7.881 -0.720 RESID 709 (A): N 122.758 122.758 122.587 0.171 RESID 709 (A): HA 4.113 4.113 4.131 -0.018 RESID 709 (A): C 177.859 177.859 178.405 -0.546 RESID 709 (A): CA 52.693 52.693 54.438 -1.745 RESID 709 (A): CB 18.736 18.736 18.672 0.064 RESID 709 (A): H 7.408 7.408 7.526 -0.118 RESID 710 (M): N 117.242 117.242 115.961 1.281 RESID 710 (M): HA 4.197 4.197 4.401 -0.204 RESID 710 (M): C 175.832 175.832 176.313 -0.481 RESID 710 (M): CA 55.557 55.557 56.147 -0.590 RESID 710 (M): CB 33.440 33.440 32.773 0.667 RESID 710 (M): H 7.586 7.586 7.450 0.136 RESID 711 (E): N 122.546 122.546 120.037 2.509 RESID 711 (E): HA 4.387 4.387 4.661 -0.274 RESID 711 (E): CA 54.384 54.384 53.631 0.753 RESID 711 (E): CB 29.444 29.444 29.958 -0.514 RESID 711 (E): H 7.828 7.828 7.404 0.424 RESID 712 (P): HA 4.332 4.332 4.525 -0.193 RESID 712 (P): C 176.876 176.876 176.405 0.471 RESID 712 (P): CA 62.994 62.994 62.375 0.619 RESID 712 (P): CB 31.922 31.922 32.408 -0.486 RESID 713 (V): N 120.328 120.328 118.718 1.610 RESID 713 (V): HA 3.993 3.993 4.259 -0.266 RESID 713 (V): C 176.257 176.257 176.318 -0.061 RESID 713 (V): CA 62.133 62.133 62.615 -0.482 RESID 713 (V): CB 32.615 32.615 32.145 0.470 RESID 713 (V): H 8.157 8.157 8.022 0.135 RESID 714 (S): N 119.503 119.503 120.421 -0.918 RESID 714 (S): HA 4.440 4.440 4.554 -0.114 RESID 714 (S): C 174.619 174.619 174.808 -0.189 RESID 714 (S): CA 57.976 57.976 57.831 0.145 RESID 714 (S): CB 63.816 63.816 64.083 -0.267 RESID 714 (S): H 8.368 8.368 8.417 -0.049 RESID 715 (T): N 116.281 116.281 120.673 -4.392 RESID 715 (T): HA 4.261 4.261 4.353 -0.092 RESID 715 (T): C 173.559 173.559 174.624 -1.065 RESID 715 (T): CA 61.499 61.499 62.639 -1.140 RESID 715 (T): CB 69.476 69.476 69.463 0.013 RESID 715 (T): H 8.141 8.141 8.374 -0.233 N HA C CA CB H RESID 654 (T): 0.391 0.073 -0.004 -1.784 0.505 -0.198 RESID 655 (S): 0.332 -0.079 1.567 1.546 -2.163 0.419 RESID 656 (D): -3.569 0.107 -0.331 -0.074 0.427 -0.272 RESID 657 (Y): -1.555 0.068 -0.640 1.056 1.575 -0.289 RESID 658 (R): 3.339 0.138 -2.523 0.547 2.844 0.686 RESID 659 (F): 3.372 0.272 0.769 -0.124 2.470 0.866 RESID 660 (E): 5.661 -0.555 -2.465 1.197 -1.166 -0.140 RESID 661 (C): 4.416 -0.304 -0.817 0.028 2.470 -0.430 RESID 662 (I): 5.125 0.147 0.491 -0.036 1.726 -0.513 RESID 663 (C): 3.934 -0.113 0.647 0.618 1.740 -0.161 RESID 664 (G): -1.194 ----- -1.530 -0.633 ----- -0.308 RESID 665 (E): 2.540 0.060 -0.741 -1.565 0.864 0.240 RESID 666 (L): 4.150 -0.344 1.733 0.662 -2.114 0.427 RESID 667 (D): 2.568 -0.601 0.963 0.076 -0.250 -0.126 RESID 668 (Q): 2.982 -0.526 -0.839 1.249 -1.347 -0.128 RESID 669 (I): -2.257 -0.139 -0.567 -2.037 -0.879 -0.594 RESID 670 (D): 4.880 0.066 -1.289 -2.671 0.410 -0.292 RESID 671 (R): -0.109 -0.263 -0.171 -0.736 -2.305 0.503 RESID 672 (K): 3.504 -0.267 ----- 2.567 -1.019 0.266 RESID 673 (P): ----- 0.133 1.545 0.394 0.542 ----- RESID 674 (R): 2.680 0.599 -0.267 0.580 2.870 0.907 RESID 675 (V): -2.612 0.300 -3.902 -1.185 2.249 0.474 RESID 676 (Q): -0.095 -0.982 -0.945 -1.628 1.247 -0.945 RESID 677 (C): 2.105 -0.561 0.671 0.587 5.161 -0.321 RESID 678 (L): 4.603 -0.205 -0.892 -0.625 0.841 0.065 RESID 679 (K): 2.329 0.234 -0.853 0.218 0.141 0.381 RESID 680 (C): 3.284 -0.248 1.822 1.499 3.646 0.630 RESID 681 (H): -4.606 0.150 0.515 0.505 -0.356 -0.719 RESID 682 (L): 2.696 -0.050 1.603 3.368 0.951 0.831 RESID 683 (W): -2.043 0.356 -1.203 0.793 1.871 0.312 RESID 684 (Q): -5.668 -0.727 1.580 0.214 -1.282 -0.082 RESID 685 (H): 2.285 0.300 -0.218 1.714 0.655 1.212 RESID 686 (A): -4.075 -0.489 -0.046 -0.313 -0.996 -0.420 RESID 687 (K): 1.770 -0.295 4.053 2.323 1.427 1.479 RESID 688 (C): -0.083 -0.771 0.910 3.375 1.539 -0.949 RESID 689 (V): -11.381 0.036 -0.098 -1.579 -2.061 -0.511 RESID 690 (N): 0.999 -0.171 -0.194 -0.612 0.004 -0.269 RESID 691 (Y): 0.917 -0.170 1.073 -0.231 -1.452 0.409 RESID 692 (D): 7.329 -0.517 0.670 0.314 -2.407 0.100 RESID 693 (E): 9.097 -0.181 -1.017 -0.285 -0.587 0.156 RESID 694 (K): 0.186 0.082 -0.955 -1.256 -0.697 0.302 RESID 695 (N): 2.024 0.033 -1.265 -1.240 0.012 -0.345 RESID 696 (L): 0.851 -0.232 0.322 -0.077 0.047 -0.028 RESID 697 (K): -1.186 -0.024 -0.877 -1.768 -0.254 0.650 RESID 698 (I): 0.637 -0.059 -0.948 -0.323 0.256 0.521 RESID 699 (K): 2.938 0.023 ----- -0.619 1.113 0.124 RESID 700 (P): ----- 0.147 -0.455 -0.154 0.756 ----- RESID 701 (F): 5.128 -0.342 -1.609 2.077 -1.932 0.763 RESID 702 (Y): 2.168 0.250 -1.411 -1.971 -0.972 -1.120 RESID 703 (C): 4.960 -0.630 ----- 1.444 1.005 0.789 RESID 704 (P): ----- -0.131 0.589 0.385 0.272 ----- RESID 705 (H): -0.963 -0.073 0.052 -1.072 0.112 -0.829 RESID 706 (C): 5.883 -0.477 0.338 0.944 3.117 0.293 RESID 707 (L): -1.562 -0.269 0.332 -0.779 0.415 0.660 RESID 708 (V): -0.745 -0.291 -1.858 -1.543 0.410 -0.720 RESID 709 (A): 0.171 -0.018 -0.546 -1.745 0.064 -0.118 RESID 710 (M): 1.281 -0.204 -0.481 -0.590 0.667 0.136 RESID 711 (E): 2.509 -0.274 ----- 0.753 -0.514 0.424 RESID 712 (P): ----- -0.193 0.471 0.619 -0.486 ----- RESID 713 (V): 1.610 -0.266 -0.061 -0.482 0.470 0.135 RESID 714 (S): -0.918 -0.114 -0.189 0.145 -0.267 -0.049 RESID 715 (T): -4.392 -0.092 -1.065 -1.140 0.013 -0.233 DATA CS_STAT_INFO N RMS: 3.616 ppm Count: 59 Average Difference: -1.125 +/- 3.467 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 64 Average Difference: 0.132 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.253 ppm Count: 59 Average Difference: 0.182 +/- 1.250 ppm DATA CS_STAT_INFO CA RMS: 1.279 ppm Count: 63 Average Difference: -0.014 +/- 1.289 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 62 Average Difference: -0.342 +/- 1.527 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 59 Average Difference: -0.062 +/- 0.553 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 120.165 -0.098 RESID 653 (N): HA 4.588 4.588 4.484 0.104 RESID 653 (N): C 175.383 175.383 175.875 -0.492 RESID 653 (N): CA 53.194 53.194 53.386 -0.192 RESID 653 (N): CB 38.813 38.813 38.373 0.439 RESID 653 (N): H 8.357 8.357 8.721 -0.364 RESID 654 (T): N 113.812 113.812 112.953 0.859 RESID 654 (T): HA 4.260 4.260 4.194 0.066 RESID 654 (T): C 174.825 174.825 174.457 0.368 RESID 654 (T): CA 61.806 61.806 63.433 -1.627 RESID 654 (T): CB 69.645 69.645 69.100 0.545 RESID 654 (T): H 8.040 8.040 8.139 -0.099 RESID 655 (S): N 117.231 117.231 114.940 2.291 RESID 655 (S): HA 4.367 4.367 4.493 -0.126 RESID 655 (S): C 174.218 174.218 172.269 1.949 RESID 655 (S): CA 58.681 58.681 57.270 1.411 RESID 655 (S): CB 63.586 63.586 63.935 -0.349 RESID 655 (S): H 8.277 8.277 7.705 0.572 RESID 656 (D): N 121.799 121.799 123.372 -1.573 RESID 656 (D): HA 4.531 4.531 4.454 0.077 RESID 656 (D): C 175.250 175.250 175.256 -0.006 RESID 656 (D): CA 54.385 54.385 54.290 0.095 RESID 656 (D): CB 41.069 41.069 41.414 -0.345 RESID 656 (D): H 8.197 8.197 7.268 0.929 RESID 657 (Y): N 122.165 122.165 123.977 -1.812 RESID 657 (Y): HA 4.446 4.446 4.489 -0.043 RESID 657 (Y): C 174.607 174.607 175.653 -1.046 RESID 657 (Y): CA 58.688 58.688 56.986 1.702 RESID 657 (Y): CB 39.025 39.025 37.642 1.383 RESID 657 (Y): H 8.023 8.023 8.495 -0.472 RESID 658 (R): N 128.309 128.309 126.024 2.285 RESID 658 (R): HA 4.377 4.377 4.165 0.212 RESID 658 (R): C 172.871 172.871 175.354 -2.483 RESID 658 (R): CA 55.440 55.440 55.441 -0.001 RESID 658 (R): CB 32.262 32.262 28.911 3.351 RESID 658 (R): H 8.637 8.637 8.090 0.547 RESID 659 (F): N 125.304 125.304 122.124 3.180 RESID 659 (F): HA 4.925 4.925 4.486 0.439 RESID 659 (F): C 174.558 174.558 174.710 -0.152 RESID 659 (F): CA 56.471 56.471 57.020 -0.549 RESID 659 (F): CB 41.719 41.719 39.271 2.448 RESID 659 (F): H 8.551 8.551 7.176 1.375 RESID 660 (E): N 128.804 128.804 123.628 5.176 RESID 660 (E): HA 3.954 3.954 4.491 -0.537 RESID 660 (E): C 172.361 172.361 174.391 -2.030 RESID 660 (E): CA 56.471 56.471 55.673 0.798 RESID 660 (E): CB 31.644 31.644 32.561 -0.917 RESID 660 (E): H 7.833 7.833 8.477 -0.644 RESID 661 (C): N 127.001 127.001 122.367 4.634 RESID 661 (C): HA 4.358 4.358 4.898 -0.540 RESID 661 (C): C 176.221 176.221 177.309 -1.088 RESID 661 (C): CA 59.045 59.045 58.271 0.774 RESID 661 (C): CB 30.839 30.839 27.955 2.884 RESID 661 (C): H 8.356 8.356 8.615 -0.259 RESID 662 (I): N 127.765 127.765 122.969 4.796 RESID 662 (I): HA 4.128 4.128 3.909 0.219 RESID 662 (I): C 176.439 176.439 176.253 0.186 RESID 662 (I): CA 63.306 63.306 63.397 -0.091 RESID 662 (I): CB 38.462 38.462 37.372 1.090 RESID 662 (I): H 8.075 8.075 8.418 -0.343 RESID 663 (C): N 120.000 120.000 115.146 4.854 RESID 663 (C): HA 4.538 4.538 4.563 -0.025 RESID 663 (C): C 177.046 177.046 176.363 0.683 RESID 663 (C): CA 58.892 58.892 58.283 0.609 RESID 663 (C): CB 30.994 30.994 26.715 4.279 RESID 663 (C): H 7.661 7.661 7.938 -0.277 RESID 664 (G): N 110.372 110.372 111.788 -1.416 RESID 664 (G): C 173.818 173.818 174.117 -0.299 RESID 664 (G): CA 45.859 45.859 46.108 -0.249 RESID 664 (G): H 7.855 7.855 8.311 -0.456 RESID 665 (E): N 122.002 122.002 118.646 3.356 RESID 665 (E): HA 4.353 4.353 4.664 -0.311 RESID 665 (E): C 175.990 175.990 176.585 -0.595 RESID 665 (E): CA 56.286 56.286 56.902 -0.616 RESID 665 (E): CB 31.276 31.276 31.519 -0.243 RESID 665 (E): H 8.276 8.276 8.451 -0.175 RESID 666 (L): N 122.355 122.355 119.987 2.368 RESID 666 (L): HA 4.349 4.349 4.720 -0.371 RESID 666 (L): C 176.816 176.816 174.797 2.019 RESID 666 (L): CA 54.595 54.595 54.269 0.326 RESID 666 (L): CB 42.549 42.549 44.450 -1.901 RESID 666 (L): H 8.341 8.341 7.968 0.373 RESID 667 (D): N 121.075 121.075 119.236 1.839 RESID 667 (D): HA 4.046 4.046 4.250 -0.204 RESID 667 (D): C 175.432 175.432 174.523 0.909 RESID 667 (D): CA 54.172 54.172 53.942 0.230 RESID 667 (D): CB 41.069 41.069 41.166 -0.097 RESID 667 (D): H 8.325 8.325 8.442 -0.117 RESID 668 (Q): N 121.978 121.978 119.316 2.662 RESID 668 (Q): HA 4.197 4.197 4.739 -0.542 RESID 668 (Q): C 175.420 175.420 176.068 -0.648 RESID 668 (Q): CA 55.225 55.225 54.011 1.214 RESID 668 (Q): CB 30.149 30.149 32.665 -2.516 RESID 668 (Q): H 8.083 8.083 7.879 0.204 RESID 669 (I): N 120.079 120.079 121.118 -1.039 RESID 669 (I): HA 3.878 3.878 4.016 -0.138 RESID 669 (I): C 175.347 175.347 176.131 -0.784 RESID 669 (I): CA 61.499 61.499 62.626 -1.127 RESID 669 (I): CB 37.123 37.123 37.794 -0.670 RESID 669 (I): H 8.155 8.155 8.852 -0.697 RESID 670 (D): N 123.410 123.410 119.148 4.262 RESID 670 (D): HA 4.426 4.426 4.359 0.067 RESID 670 (D): C 176.124 176.124 177.127 -1.003 RESID 670 (D): CA 53.609 53.609 56.400 -2.791 RESID 670 (D): CB 41.139 41.139 40.805 0.334 RESID 670 (D): H 7.992 7.992 8.122 -0.130 RESID 671 (R): N 118.285 118.285 119.164 -0.879 RESID 671 (R): HA 4.169 4.169 4.326 -0.157 RESID 671 (R): C 176.476 176.476 176.187 0.289 RESID 671 (R): CA 56.038 56.038 56.715 -0.677 RESID 671 (R): CB 29.552 29.552 32.318 -2.765 RESID 671 (R): H 8.274 8.274 7.766 0.508 RESID 672 (K): N 122.196 122.196 120.464 1.732 RESID 672 (K): HA 4.486 4.486 4.801 -0.315 RESID 672 (K): CA 54.947 54.947 52.511 2.436 RESID 672 (K): CB 32.262 32.262 32.977 -0.715 RESID 672 (K): H 8.060 8.060 7.751 0.309 RESID 673 (P): HA 4.398 4.398 4.411 -0.013 RESID 673 (P): C 177.204 177.204 175.564 1.640 RESID 673 (P): CA 63.964 63.964 63.059 0.905 RESID 673 (P): CB 32.538 32.538 32.469 0.069 RESID 674 (R): N 123.076 123.076 118.586 4.490 RESID 674 (R): HA 5.488 5.488 4.574 0.914 RESID 674 (R): C 174.473 174.473 175.069 -0.596 RESID 674 (R): CA 54.984 54.984 54.673 0.311 RESID 674 (R): CB 35.552 35.552 32.531 3.021 RESID 674 (R): H 8.982 8.982 8.275 0.707 RESID 675 (V): N 116.941 116.941 118.147 -1.206 RESID 675 (V): HA 4.450 4.450 4.045 0.405 RESID 675 (V): C 171.342 171.342 174.982 -3.640 RESID 675 (V): CA 59.526 59.526 60.498 -0.972 RESID 675 (V): CB 35.310 35.310 33.096 2.213 RESID 675 (V): H 9.109 9.109 8.831 0.278 RESID 676 (Q): N 126.293 126.293 125.366 0.927 RESID 676 (Q): HA 4.053 4.053 4.798 -0.745 RESID 676 (Q): C 174.910 174.910 175.283 -0.373 RESID 676 (Q): CA 53.209 53.209 54.291 -1.082 RESID 676 (Q): CB 29.100 29.100 27.675 1.425 RESID 676 (Q): H 7.755 7.755 8.599 -0.844 RESID 677 (C): N 128.217 128.217 126.838 1.379 RESID 677 (C): HA 4.073 4.073 4.775 -0.702 RESID 677 (C): C 177.471 177.471 176.874 0.597 RESID 677 (C): CA 59.449 59.449 58.486 0.963 RESID 677 (C): CB 30.727 30.727 25.576 5.151 RESID 677 (C): H 8.366 8.366 8.605 -0.239 RESID 678 (L): N 131.279 131.279 125.513 5.766 RESID 678 (L): HA 3.838 3.838 3.916 -0.078 RESID 678 (L): C 176.718 176.718 177.643 -0.925 RESID 678 (L): CA 56.849 56.849 57.567 -0.718 RESID 678 (L): CB 42.054 42.054 41.535 0.519 RESID 678 (L): H 8.304 8.304 8.344 -0.040 RESID 679 (K): N 120.707 120.707 119.497 1.210 RESID 679 (K): HA 4.335 4.335 4.206 0.129 RESID 679 (K): C 176.160 176.160 177.096 -0.936 RESID 679 (K): CA 57.986 57.986 57.500 0.486 RESID 679 (K): CB 33.037 33.037 33.039 -0.003 RESID 679 (K): H 8.752 8.752 8.498 0.254 RESID 680 (C): N 118.211 118.211 113.323 4.888 RESID 680 (C): HA 4.466 4.466 4.865 -0.399 RESID 680 (C): C 176.306 176.306 174.740 1.566 RESID 680 (C): CA 59.174 59.174 58.133 1.041 RESID 680 (C): CB 31.346 31.346 28.581 2.765 RESID 680 (C): H 8.230 8.230 7.743 0.487 RESID 681 (H): N 113.392 113.392 118.098 -4.706 RESID 681 (H): HA 4.204 4.204 3.896 0.308 RESID 681 (H): C 173.478 173.478 172.745 0.733 RESID 681 (H): CA 56.990 56.990 56.581 0.409 RESID 681 (H): CB 26.556 26.556 27.209 -0.653 RESID 681 (H): H 7.149 7.149 8.352 -1.203 RESID 682 (L): N 124.066 124.066 121.097 2.969 RESID 682 (L): HA 4.295 4.295 4.302 -0.007 RESID 682 (L): C 176.670 176.670 175.021 1.649 RESID 682 (L): CA 56.227 56.227 52.888 3.339 RESID 682 (L): CB 44.035 44.035 42.663 1.372 RESID 682 (L): H 8.172 8.172 7.242 0.930 RESID 683 (W): N 124.208 124.208 126.856 -2.648 RESID 683 (W): HA 5.091 5.091 4.730 0.361 RESID 683 (W): C 174.133 174.133 175.219 -1.086 RESID 683 (W): CA 56.723 56.723 55.754 0.969 RESID 683 (W): CB 31.814 31.814 30.325 1.489 RESID 683 (W): H 8.666 8.666 8.470 0.196 RESID 684 (Q): N 114.943 114.943 120.744 -5.801 RESID 684 (Q): HA 3.965 3.965 4.752 -0.787 RESID 684 (Q): C 176.002 176.002 174.412 1.590 RESID 684 (Q): CA 54.595 54.595 54.872 -0.277 RESID 684 (Q): CB 32.755 32.755 33.866 -1.111 RESID 684 (Q): H 8.655 8.655 8.811 -0.156 RESID 685 (H): N 121.485 121.485 120.859 0.626 RESID 685 (H): HA 5.011 5.011 4.513 0.498 RESID 685 (H): C 175.990 175.990 175.666 0.324 RESID 685 (H): CA 58.024 58.024 57.752 0.272 RESID 685 (H): CB 31.454 31.454 30.966 0.488 RESID 685 (H): H 9.487 9.487 8.257 1.230 RESID 686 (A): N 125.728 125.728 127.666 -1.938 RESID 686 (A): HA 3.702 3.702 4.044 -0.342 RESID 686 (A): C 179.000 179.000 179.553 -0.553 RESID 686 (A): CA 55.158 55.158 55.791 -0.633 RESID 686 (A): CB 17.858 17.858 18.946 -1.088 RESID 686 (A): H 8.436 8.436 8.724 -0.288 RESID 687 (K): N 116.216 116.216 117.639 -1.423 RESID 687 (K): HA 4.124 4.124 4.246 -0.122 RESID 687 (K): C 180.129 180.129 177.557 2.572 RESID 687 (K): CA 58.681 58.681 58.127 0.554 RESID 687 (K): CB 32.262 32.262 32.106 0.156 RESID 687 (K): H 9.407 9.407 8.380 1.027 RESID 688 (C): N 117.136 117.136 116.308 0.828 RESID 688 (C): HA 3.929 3.929 4.546 -0.617 RESID 688 (C): C 176.439 176.439 175.972 0.467 RESID 688 (C): CA 62.584 62.584 60.355 2.229 RESID 688 (C): CB 30.149 30.149 26.701 3.448 RESID 688 (C): H 6.702 6.702 8.203 -1.501 RESID 689 (V): N 106.705 106.705 113.775 -7.070 RESID 689 (V): HA 4.414 4.414 4.446 -0.032 RESID 689 (V): C 175.007 175.007 174.596 0.411 RESID 689 (V): CA 60.160 60.160 61.408 -1.248 RESID 689 (V): CB 30.924 30.924 32.272 -1.348 RESID 689 (V): H 6.932 6.932 7.304 -0.372 RESID 690 (N): N 117.807 117.807 117.563 0.244 RESID 690 (N): HA 4.266 4.266 4.416 -0.150 RESID 690 (N): C 173.405 173.405 174.008 -0.603 RESID 690 (N): CA 54.147 54.147 54.642 -0.494 RESID 690 (N): CB 37.094 37.094 37.053 0.041 RESID 690 (N): H 7.770 7.770 8.239 -0.469 RESID 691 (Y): N 120.010 120.010 119.339 0.671 RESID 691 (Y): HA 4.440 4.440 4.645 -0.205 RESID 691 (Y): C 174.073 174.073 172.863 1.210 RESID 691 (Y): CA 57.695 57.695 57.783 -0.088 RESID 691 (Y): CB 40.575 40.575 42.144 -1.569 RESID 691 (Y): H 8.271 8.271 7.797 0.474 RESID 692 (D): N 126.612 126.612 119.984 6.628 RESID 692 (D): HA 4.365 4.365 4.889 -0.524 RESID 692 (D): C 175.663 175.663 176.247 -0.584 RESID 692 (D): CA 52.834 52.834 52.092 0.742 RESID 692 (D): CB 41.374 41.374 44.111 -2.736 RESID 692 (D): H 7.799 7.799 7.934 -0.135 RESID 693 (E): N 125.198 125.198 123.277 1.921 RESID 693 (E): HA 3.924 3.924 4.068 -0.144 RESID 693 (E): C 177.119 177.119 177.976 -0.857 RESID 693 (E): CA 58.188 58.188 58.959 -0.771 RESID 693 (E): CB 29.097 29.097 29.081 0.016 RESID 693 (E): H 8.792 8.792 8.938 -0.146 RESID 694 (K): N 120.048 120.048 118.547 1.501 RESID 694 (K): HA 4.070 4.070 3.974 0.096 RESID 694 (K): C 177.168 177.168 177.943 -0.775 RESID 694 (K): CA 57.554 57.554 58.808 -1.254 RESID 694 (K): CB 31.487 31.487 32.241 -0.754 RESID 694 (K): H 8.294 8.294 7.966 0.328 RESID 695 (N): N 117.271 117.271 113.825 3.446 RESID 695 (N): HA 4.610 4.610 4.730 -0.120 RESID 695 (N): C 175.517 175.517 175.687 -0.170 RESID 695 (N): CA 52.975 52.975 52.847 0.128 RESID 695 (N): CB 38.673 38.673 39.661 -0.988 RESID 695 (N): H 7.809 7.809 7.860 -0.051 RESID 696 (L): N 122.015 122.015 123.937 -1.922 RESID 696 (L): HA 4.208 4.208 4.311 -0.103 RESID 696 (L): C 177.823 177.823 177.451 0.372 RESID 696 (L): CA 57.202 57.202 57.791 -0.589 RESID 696 (L): CB 42.125 42.125 42.150 -0.025 RESID 696 (L): H 7.764 7.764 7.420 0.344 RESID 697 (K): N 116.437 116.437 117.352 -0.915 RESID 697 (K): HA 4.137 4.137 4.126 0.011 RESID 697 (K): C 176.536 176.536 177.623 -1.087 RESID 697 (K): CA 56.957 56.957 58.487 -1.530 RESID 697 (K): CB 32.051 32.051 32.360 -0.309 RESID 697 (K): H 8.277 8.277 7.487 0.790 RESID 698 (I): N 117.807 117.807 117.760 0.047 RESID 698 (I): HA 4.067 4.067 4.212 -0.145 RESID 698 (I): C 175.700 175.700 176.705 -1.005 RESID 698 (I): CA 61.827 61.827 61.891 -0.064 RESID 698 (I): CB 39.166 39.166 39.062 0.103 RESID 698 (I): H 7.650 7.650 7.550 0.100 RESID 699 (K): N 123.286 123.286 120.404 2.882 RESID 699 (K): HA 4.755 4.755 4.697 0.058 RESID 699 (K): CA 53.397 53.397 54.138 -0.741 RESID 699 (K): CB 33.601 33.601 32.325 1.276 RESID 699 (K): H 8.121 8.121 8.047 0.074 RESID 700 (P): HA 4.250 4.250 3.991 0.259 RESID 700 (P): C 175.213 175.213 175.764 -0.551 RESID 700 (P): CA 62.800 62.800 63.373 -0.573 RESID 700 (P): CB 32.722 32.722 31.799 0.923 RESID 701 (F): N 122.959 122.959 117.344 5.615 RESID 701 (F): HA 4.247 4.247 4.671 -0.424 RESID 701 (F): C 171.657 171.657 173.093 -1.436 RESID 701 (F): CA 58.140 58.140 56.219 1.921 RESID 701 (F): CB 39.448 39.448 41.431 -1.984 RESID 701 (F): H 8.042 8.042 7.199 0.843 RESID 702 (Y): N 123.854 123.854 121.391 2.463 RESID 702 (Y): HA 5.030 5.030 4.837 0.193 RESID 702 (Y): C 173.915 173.915 175.449 -1.534 RESID 702 (Y): CA 54.806 54.806 56.773 -1.967 RESID 702 (Y): CB 41.069 41.069 42.063 -0.994 RESID 702 (Y): H 6.754 6.754 7.897 -1.143 RESID 703 (C): N 124.963 124.963 119.491 5.472 RESID 703 (C): HA 4.253 4.253 4.867 -0.614 RESID 703 (C): CA 57.300 57.300 56.384 0.916 RESID 703 (C): CB 28.951 28.951 27.459 1.492 RESID 703 (C): H 9.298 9.298 8.523 0.775 RESID 704 (P): HA 4.047 4.047 4.211 -0.164 RESID 704 (P): C 178.818 178.818 178.026 0.792 RESID 704 (P): CA 65.651 65.651 65.187 0.464 RESID 704 (P): CB 31.991 31.991 31.658 0.333 RESID 705 (H): N 115.532 115.532 116.261 -0.729 RESID 705 (H): HA 4.282 4.282 4.313 -0.031 RESID 705 (H): C 177.689 177.689 177.329 0.360 RESID 705 (H): CA 58.646 58.646 59.946 -1.300 RESID 705 (H): CB 29.726 29.726 29.465 0.261 RESID 705 (H): H 7.843 7.843 8.573 -0.730 RESID 706 (C): N 124.314 124.314 118.577 5.737 RESID 706 (C): HA 3.771 3.771 4.235 -0.464 RESID 706 (C): C 177.204 177.204 177.188 0.016 RESID 706 (C): CA 64.247 64.247 63.057 1.190 RESID 706 (C): CB 29.443 29.443 26.065 3.378 RESID 706 (C): H 8.442 8.442 7.970 0.472 RESID 707 (L): N 119.208 119.208 120.457 -1.249 RESID 707 (L): HA 3.750 3.750 4.082 -0.332 RESID 707 (L): C 178.903 178.903 179.188 -0.285 RESID 707 (L): CA 57.202 57.202 57.712 -0.510 RESID 707 (L): CB 41.983 41.983 40.780 1.203 RESID 707 (L): H 8.162 8.162 7.643 0.519 RESID 708 (V): N 116.959 116.959 117.347 -0.388 RESID 708 (V): HA 3.749 3.749 4.130 -0.381 RESID 708 (V): C 176.876 176.876 178.732 -1.856 RESID 708 (V): CA 64.077 64.077 64.513 -0.436 RESID 708 (V): CB 31.984 31.984 30.794 1.190 RESID 708 (V): H 7.161 7.161 7.460 -0.299 RESID 709 (A): N 122.758 122.758 123.053 -0.295 RESID 709 (A): HA 4.113 4.113 4.090 0.023 RESID 709 (A): C 177.859 177.859 178.633 -0.774 RESID 709 (A): CA 52.693 52.693 54.510 -1.817 RESID 709 (A): CB 18.736 18.736 18.784 -0.048 RESID 709 (A): H 7.408 7.408 7.633 -0.225 RESID 710 (M): N 117.242 117.242 116.096 1.146 RESID 710 (M): HA 4.197 4.197 4.211 -0.014 RESID 710 (M): C 175.832 175.832 176.537 -0.705 RESID 710 (M): CA 55.557 55.557 57.110 -1.553 RESID 710 (M): CB 33.440 33.440 32.778 0.662 RESID 710 (M): H 7.586 7.586 7.462 0.124 RESID 711 (E): N 122.546 122.546 119.534 3.012 RESID 711 (E): HA 4.387 4.387 4.422 -0.035 RESID 711 (E): CA 54.384 54.384 54.987 -0.603 RESID 711 (E): CB 29.444 29.444 29.404 0.040 RESID 711 (E): H 7.828 7.828 7.471 0.357 RESID 712 (P): HA 4.332 4.332 4.348 -0.016 RESID 712 (P): C 176.876 176.876 176.515 0.361 RESID 712 (P): CA 62.994 62.994 62.961 0.033 RESID 712 (P): CB 31.922 31.922 32.203 -0.281 RESID 713 (V): N 120.328 120.328 117.078 3.250 RESID 713 (V): HA 3.993 3.993 4.169 -0.176 RESID 713 (V): C 176.257 176.257 175.983 0.274 RESID 713 (V): CA 62.133 62.133 62.226 -0.093 RESID 713 (V): CB 32.615 32.615 32.470 0.145 RESID 713 (V): H 8.157 8.157 7.930 0.227 RESID 714 (S): N 119.503 119.503 115.704 3.799 RESID 714 (S): HA 4.440 4.440 4.512 -0.072 RESID 714 (S): C 174.619 174.619 174.691 -0.072 RESID 714 (S): CA 57.976 57.976 57.987 -0.011 RESID 714 (S): CB 63.816 63.816 63.335 0.481 RESID 714 (S): H 8.368 8.368 8.229 0.139 RESID 715 (T): N 116.281 116.281 121.763 -5.482 RESID 715 (T): HA 4.261 4.261 4.317 -0.056 RESID 715 (T): C 173.559 173.559 174.213 -0.654 RESID 715 (T): CA 61.499 61.499 63.140 -1.641 RESID 715 (T): CB 69.476 69.476 68.892 0.584 RESID 715 (T): H 8.141 8.141 8.429 -0.288 N HA C CA CB H RESID 654 (T): 0.859 0.066 0.368 -1.627 0.545 -0.099 RESID 655 (S): 2.291 -0.126 1.949 1.411 -0.349 0.572 RESID 656 (D): -1.573 0.077 -0.006 0.095 -0.345 0.929 RESID 657 (Y): -1.812 -0.043 -1.046 1.702 1.383 -0.472 RESID 658 (R): 2.285 0.212 -2.483 -0.001 3.351 0.547 RESID 659 (F): 3.180 0.439 -0.152 -0.549 2.448 1.375 RESID 660 (E): 5.176 -0.537 -2.030 0.798 -0.917 -0.644 RESID 661 (C): 4.634 -0.540 -1.088 0.774 2.884 -0.259 RESID 662 (I): 4.796 0.219 0.186 -0.091 1.090 -0.343 RESID 663 (C): 4.854 -0.025 0.683 0.609 4.279 -0.277 RESID 664 (G): -1.416 ----- -0.299 -0.249 ----- -0.456 RESID 665 (E): 3.356 -0.311 -0.595 -0.616 -0.243 -0.175 RESID 666 (L): 2.368 -0.371 2.019 0.326 -1.901 0.373 RESID 667 (D): 1.839 -0.204 0.909 0.230 -0.097 -0.117 RESID 668 (Q): 2.662 -0.542 -0.648 1.214 -2.516 0.204 RESID 669 (I): -1.039 -0.138 -0.784 -1.127 -0.670 -0.697 RESID 670 (D): 4.262 0.067 -1.003 -2.791 0.334 -0.130 RESID 671 (R): -0.879 -0.157 0.289 -0.677 -2.765 0.508 RESID 672 (K): 1.732 -0.315 ----- 2.436 -0.715 0.309 RESID 673 (P): ----- -0.013 1.640 0.905 0.069 ----- RESID 674 (R): 4.490 0.914 -0.596 0.311 3.021 0.707 RESID 675 (V): -1.206 0.405 -3.640 -0.972 2.213 0.278 RESID 676 (Q): 0.927 -0.745 -0.373 -1.082 1.425 -0.844 RESID 677 (C): 1.379 -0.702 0.597 0.963 5.151 -0.239 RESID 678 (L): 5.766 -0.078 -0.925 -0.718 0.519 -0.040 RESID 679 (K): 1.210 0.129 -0.936 0.486 -0.003 0.254 RESID 680 (C): 4.888 -0.399 1.566 1.041 2.765 0.487 RESID 681 (H): -4.706 0.308 0.733 0.409 -0.653 -1.203 RESID 682 (L): 2.969 -0.007 1.649 3.339 1.372 0.930 RESID 683 (W): -2.648 0.361 -1.086 0.969 1.489 0.196 RESID 684 (Q): -5.801 -0.787 1.590 -0.277 -1.111 -0.156 RESID 685 (H): 0.626 0.498 0.324 0.272 0.488 1.230 RESID 686 (A): -1.938 -0.342 -0.553 -0.633 -1.088 -0.288 RESID 687 (K): -1.423 -0.122 2.572 0.554 0.156 1.027 RESID 688 (C): 0.828 -0.617 0.467 2.229 3.448 -1.501 RESID 689 (V): -7.070 -0.032 0.411 -1.248 -1.348 -0.372 RESID 690 (N): 0.244 -0.150 -0.603 -0.494 0.041 -0.469 RESID 691 (Y): 0.671 -0.205 1.210 -0.088 -1.569 0.474 RESID 692 (D): 6.628 -0.524 -0.584 0.742 -2.736 -0.135 RESID 693 (E): 1.921 -0.144 -0.857 -0.771 0.016 -0.146 RESID 694 (K): 1.501 0.096 -0.775 -1.254 -0.754 0.328 RESID 695 (N): 3.446 -0.120 -0.170 0.128 -0.988 -0.051 RESID 696 (L): -1.922 -0.103 0.372 -0.589 -0.025 0.344 RESID 697 (K): -0.915 0.011 -1.087 -1.530 -0.309 0.790 RESID 698 (I): 0.047 -0.145 -1.005 -0.064 0.103 0.100 RESID 699 (K): 2.882 0.058 ----- -0.741 1.276 0.074 RESID 700 (P): ----- 0.259 -0.551 -0.573 0.923 ----- RESID 701 (F): 5.615 -0.424 -1.436 1.921 -1.984 0.843 RESID 702 (Y): 2.463 0.193 -1.534 -1.967 -0.994 -1.143 RESID 703 (C): 5.472 -0.614 ----- 0.916 1.492 0.775 RESID 704 (P): ----- -0.164 0.792 0.464 0.333 ----- RESID 705 (H): -0.729 -0.031 0.360 -1.300 0.261 -0.730 RESID 706 (C): 5.737 -0.464 0.016 1.190 3.378 0.472 RESID 707 (L): -1.249 -0.332 -0.285 -0.510 1.203 0.519 RESID 708 (V): -0.388 -0.381 -1.856 -0.436 1.190 -0.299 RESID 709 (A): -0.295 0.023 -0.774 -1.817 -0.048 -0.225 RESID 710 (M): 1.146 -0.014 -0.705 -1.553 0.662 0.124 RESID 711 (E): 3.012 -0.035 ----- -0.603 0.040 0.357 RESID 712 (P): ----- -0.016 0.361 0.033 -0.281 ----- RESID 713 (V): 3.250 -0.176 0.274 -0.093 0.145 0.227 RESID 714 (S): 3.799 -0.072 -0.072 -0.011 0.481 0.139 RESID 715 (T): -5.482 -0.056 -0.654 -1.641 0.584 -0.288 DATA CS_STAT_INFO N RMS: 3.265 ppm Count: 59 Average Difference: -1.231 +/- 3.050 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 64 Average Difference: 0.105 +/- 0.319 ppm DATA CS_STAT_INFO C RMS: 1.140 ppm Count: 59 Average Difference: 0.175 +/- 1.136 ppm DATA CS_STAT_INFO CA RMS: 1.127 ppm Count: 63 Average Difference: 0.038 +/- 1.135 ppm DATA CS_STAT_INFO CB RMS: 1.682 ppm Count: 62 Average Difference: -0.429 +/- 1.640 ppm DATA CS_STAT_INFO HN RMS: 0.585 ppm Count: 59 Average Difference: -0.056 +/- 0.588 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 122.266 -2.199 RESID 653 (N): HA 4.588 4.588 5.116 -0.528 RESID 653 (N): C 175.383 175.383 174.179 1.204 RESID 653 (N): CA 53.194 53.194 53.277 -0.083 RESID 653 (N): CB 38.813 38.813 38.922 -0.109 RESID 653 (N): H 8.357 8.357 8.653 -0.296 RESID 654 (T): N 113.812 113.812 117.159 -3.347 RESID 654 (T): HA 4.260 4.260 4.468 -0.208 RESID 654 (T): C 174.825 174.825 173.354 1.471 RESID 654 (T): CA 61.806 61.806 61.551 0.255 RESID 654 (T): CB 69.645 69.645 69.452 0.193 RESID 654 (T): H 8.040 8.040 8.291 -0.251 RESID 655 (S): N 117.231 117.231 119.531 -2.300 RESID 655 (S): HA 4.367 4.367 4.658 -0.291 RESID 655 (S): C 174.218 174.218 172.909 1.309 RESID 655 (S): CA 58.681 58.681 58.102 0.579 RESID 655 (S): CB 63.586 63.586 64.627 -1.041 RESID 655 (S): H 8.277 8.277 8.373 -0.096 RESID 656 (D): N 121.799 121.799 124.735 -2.936 RESID 656 (D): HA 4.531 4.531 4.780 -0.249 RESID 656 (D): C 175.250 175.250 175.147 0.103 RESID 656 (D): CA 54.385 54.385 54.089 0.296 RESID 656 (D): CB 41.069 41.069 42.836 -1.767 RESID 656 (D): H 8.197 8.197 8.432 -0.235 RESID 657 (Y): N 122.165 122.165 123.058 -0.893 RESID 657 (Y): HA 4.446 4.446 4.436 0.010 RESID 657 (Y): C 174.607 174.607 175.426 -0.819 RESID 657 (Y): CA 58.688 58.688 57.016 1.672 RESID 657 (Y): CB 39.025 39.025 37.581 1.444 RESID 657 (Y): H 8.023 8.023 8.620 -0.597 RESID 658 (R): N 128.309 128.309 124.898 3.411 RESID 658 (R): HA 4.377 4.377 3.852 0.525 RESID 658 (R): C 172.871 172.871 175.377 -2.506 RESID 658 (R): CA 55.440 55.440 55.935 -0.496 RESID 658 (R): CB 32.262 32.262 28.402 3.860 RESID 658 (R): H 8.637 8.637 8.477 0.160 RESID 659 (F): N 125.304 125.304 121.377 3.927 RESID 659 (F): HA 4.925 4.925 4.351 0.574 RESID 659 (F): C 174.558 174.558 175.298 -0.740 RESID 659 (F): CA 56.471 56.471 56.069 0.402 RESID 659 (F): CB 41.719 41.719 37.832 3.887 RESID 659 (F): H 8.551 8.551 7.121 1.430 RESID 660 (E): N 128.804 128.804 125.201 3.603 RESID 660 (E): HA 3.954 3.954 4.595 -0.641 RESID 660 (E): C 172.361 172.361 174.937 -2.576 RESID 660 (E): CA 56.471 56.471 54.483 1.988 RESID 660 (E): CB 31.644 31.644 33.366 -1.722 RESID 660 (E): H 7.833 7.833 8.125 -0.292 RESID 661 (C): N 127.001 127.001 122.008 4.993 RESID 661 (C): HA 4.358 4.358 4.535 -0.177 RESID 661 (C): C 176.221 176.221 176.363 -0.142 RESID 661 (C): CA 59.045 59.045 58.798 0.247 RESID 661 (C): CB 30.839 30.839 29.039 1.800 RESID 661 (C): H 8.356 8.356 8.584 -0.228 RESID 662 (I): N 127.765 127.765 121.813 5.952 RESID 662 (I): HA 4.128 4.128 3.907 0.221 RESID 662 (I): C 176.439 176.439 176.409 0.030 RESID 662 (I): CA 63.306 63.306 63.477 -0.171 RESID 662 (I): CB 38.462 38.462 37.045 1.417 RESID 662 (I): H 8.075 8.075 8.630 -0.555 RESID 663 (C): N 120.000 120.000 117.343 2.657 RESID 663 (C): HA 4.538 4.538 4.761 -0.223 RESID 663 (C): C 177.046 177.046 176.166 0.880 RESID 663 (C): CA 58.892 58.892 58.720 0.172 RESID 663 (C): CB 30.994 30.994 27.854 3.140 RESID 663 (C): H 7.661 7.661 8.250 -0.589 RESID 664 (G): N 110.372 110.372 112.980 -2.608 RESID 664 (G): C 173.818 173.818 174.245 -0.427 RESID 664 (G): CA 45.859 45.859 45.828 0.031 RESID 664 (G): H 7.855 7.855 8.149 -0.294 RESID 665 (E): N 122.002 122.002 119.230 2.772 RESID 665 (E): HA 4.353 4.353 4.733 -0.380 RESID 665 (E): C 175.990 175.990 176.531 -0.541 RESID 665 (E): CA 56.286 56.286 56.887 -0.601 RESID 665 (E): CB 31.276 31.276 31.267 0.009 RESID 665 (E): H 8.276 8.276 8.447 -0.171 RESID 666 (L): N 122.355 122.355 118.739 3.616 RESID 666 (L): HA 4.349 4.349 4.787 -0.438 RESID 666 (L): C 176.816 176.816 175.298 1.518 RESID 666 (L): CA 54.595 54.595 53.914 0.681 RESID 666 (L): CB 42.549 42.549 44.608 -2.059 RESID 666 (L): H 8.341 8.341 8.406 -0.065 RESID 667 (D): N 121.075 121.075 115.193 5.882 RESID 667 (D): HA 4.046 4.046 4.455 -0.409 RESID 667 (D): C 175.432 175.432 175.671 -0.239 RESID 667 (D): CA 54.172 54.172 53.733 0.439 RESID 667 (D): CB 41.069 41.069 41.338 -0.269 RESID 667 (D): H 8.325 8.325 8.399 -0.074 RESID 668 (Q): N 121.978 121.978 118.899 3.079 RESID 668 (Q): HA 4.197 4.197 4.408 -0.211 RESID 668 (Q): C 175.420 175.420 175.532 -0.112 RESID 668 (Q): CA 55.225 55.225 55.083 0.142 RESID 668 (Q): CB 30.149 30.149 29.691 0.458 RESID 668 (Q): H 8.083 8.083 7.631 0.452 RESID 669 (I): N 120.079 120.079 118.165 1.914 RESID 669 (I): HA 3.878 3.878 4.178 -0.300 RESID 669 (I): C 175.347 175.347 177.275 -1.928 RESID 669 (I): CA 61.499 61.499 63.095 -1.596 RESID 669 (I): CB 37.123 37.123 38.181 -1.058 RESID 669 (I): H 8.155 8.155 8.378 -0.223 RESID 670 (D): N 123.410 123.410 120.267 3.143 RESID 670 (D): HA 4.426 4.426 4.375 0.051 RESID 670 (D): C 176.124 176.124 177.545 -1.421 RESID 670 (D): CA 53.609 53.609 56.594 -2.985 RESID 670 (D): CB 41.139 41.139 40.763 0.376 RESID 670 (D): H 7.992 7.992 8.067 -0.075 RESID 671 (R): N 118.285 118.285 118.617 -0.332 RESID 671 (R): HA 4.169 4.169 4.254 -0.085 RESID 671 (R): C 176.476 176.476 176.157 0.319 RESID 671 (R): CA 56.038 56.038 56.951 -0.913 RESID 671 (R): CB 29.552 29.552 30.999 -1.447 RESID 671 (R): H 8.274 8.274 8.451 -0.177 RESID 672 (K): N 122.196 122.196 118.589 3.607 RESID 672 (K): HA 4.486 4.486 4.770 -0.284 RESID 672 (K): CA 54.947 54.947 52.327 2.620 RESID 672 (K): CB 32.262 32.262 33.002 -0.740 RESID 672 (K): H 8.060 8.060 7.772 0.288 RESID 673 (P): HA 4.398 4.398 4.288 0.110 RESID 673 (P): C 177.204 177.204 176.312 0.892 RESID 673 (P): CA 63.964 63.964 63.376 0.588 RESID 673 (P): CB 32.538 32.538 32.357 0.181 RESID 674 (R): N 123.076 123.076 120.376 2.700 RESID 674 (R): HA 5.488 5.488 4.637 0.851 RESID 674 (R): C 174.473 174.473 174.930 -0.457 RESID 674 (R): CA 54.984 54.984 54.488 0.496 RESID 674 (R): CB 35.552 35.552 33.270 2.282 RESID 674 (R): H 8.982 8.982 8.149 0.833 RESID 675 (V): N 116.941 116.941 115.469 1.472 RESID 675 (V): HA 4.450 4.450 4.146 0.304 RESID 675 (V): C 171.342 171.342 174.794 -3.452 RESID 675 (V): CA 59.526 59.526 60.829 -1.303 RESID 675 (V): CB 35.310 35.310 33.922 1.388 RESID 675 (V): H 9.109 9.109 8.308 0.801 RESID 676 (Q): N 126.293 126.293 126.666 -0.373 RESID 676 (Q): HA 4.053 4.053 5.013 -0.960 RESID 676 (Q): C 174.910 174.910 176.012 -1.102 RESID 676 (Q): CA 53.209 53.209 54.663 -1.454 RESID 676 (Q): CB 29.100 29.100 27.111 1.989 RESID 676 (Q): H 7.755 7.755 8.695 -0.940 RESID 677 (C): N 128.217 128.217 124.961 3.256 RESID 677 (C): HA 4.073 4.073 4.531 -0.458 RESID 677 (C): C 177.471 177.471 176.785 0.686 RESID 677 (C): CA 59.449 59.449 59.099 0.350 RESID 677 (C): CB 30.727 30.727 25.759 4.968 RESID 677 (C): H 8.366 8.366 8.444 -0.078 RESID 678 (L): N 131.279 131.279 125.542 5.737 RESID 678 (L): HA 3.838 3.838 3.852 -0.014 RESID 678 (L): C 176.718 176.718 177.231 -0.513 RESID 678 (L): CA 56.849 56.849 57.628 -0.779 RESID 678 (L): CB 42.054 42.054 41.263 0.791 RESID 678 (L): H 8.304 8.304 8.089 0.215 RESID 679 (K): N 120.707 120.707 118.399 2.308 RESID 679 (K): HA 4.335 4.335 4.131 0.204 RESID 679 (K): C 176.160 176.160 177.517 -1.357 RESID 679 (K): CA 57.986 57.986 58.546 -0.560 RESID 679 (K): CB 33.037 33.037 32.699 0.338 RESID 679 (K): H 8.752 8.752 8.160 0.592 RESID 680 (C): N 118.211 118.211 113.671 4.540 RESID 680 (C): HA 4.466 4.466 4.883 -0.417 RESID 680 (C): C 176.306 176.306 174.709 1.597 RESID 680 (C): CA 59.174 59.174 57.497 1.677 RESID 680 (C): CB 31.346 31.346 28.347 2.999 RESID 680 (C): H 8.230 8.230 7.789 0.441 RESID 681 (H): N 113.392 113.392 117.448 -4.056 RESID 681 (H): HA 4.204 4.204 3.846 0.358 RESID 681 (H): C 173.478 173.478 173.124 0.354 RESID 681 (H): CA 56.990 56.990 56.477 0.513 RESID 681 (H): CB 26.556 26.556 27.167 -0.611 RESID 681 (H): H 7.149 7.149 8.320 -1.171 RESID 682 (L): N 124.066 124.066 121.035 3.031 RESID 682 (L): HA 4.295 4.295 4.254 0.041 RESID 682 (L): C 176.670 176.670 175.432 1.238 RESID 682 (L): CA 56.227 56.227 53.333 2.894 RESID 682 (L): CB 44.035 44.035 42.141 1.894 RESID 682 (L): H 8.172 8.172 7.292 0.880 RESID 683 (W): N 124.208 124.208 126.924 -2.716 RESID 683 (W): HA 5.091 5.091 4.516 0.575 RESID 683 (W): C 174.133 174.133 174.654 -0.521 RESID 683 (W): CA 56.723 56.723 55.944 0.778 RESID 683 (W): CB 31.814 31.814 28.473 3.341 RESID 683 (W): H 8.666 8.666 8.517 0.149 RESID 684 (Q): N 114.943 114.943 119.944 -5.001 RESID 684 (Q): HA 3.965 3.965 4.612 -0.647 RESID 684 (Q): C 176.002 176.002 174.984 1.018 RESID 684 (Q): CA 54.595 54.595 53.746 0.849 RESID 684 (Q): CB 32.755 32.755 33.325 -0.570 RESID 684 (Q): H 8.655 8.655 8.090 0.565 RESID 685 (H): N 121.485 121.485 118.968 2.517 RESID 685 (H): HA 5.011 5.011 4.936 0.075 RESID 685 (H): C 175.990 175.990 175.169 0.821 RESID 685 (H): CA 58.024 58.024 55.480 2.544 RESID 685 (H): CB 31.454 31.454 31.629 -0.175 RESID 685 (H): H 9.487 9.487 8.216 1.271 RESID 686 (A): N 125.728 125.728 128.486 -2.758 RESID 686 (A): HA 3.702 3.702 4.072 -0.370 RESID 686 (A): C 179.000 179.000 179.259 -0.259 RESID 686 (A): CA 55.158 55.158 55.758 -0.600 RESID 686 (A): CB 17.858 17.858 19.047 -1.189 RESID 686 (A): H 8.436 8.436 8.643 -0.207 RESID 687 (K): N 116.216 116.216 118.384 -2.168 RESID 687 (K): HA 4.124 4.124 4.292 -0.168 RESID 687 (K): C 180.129 180.129 179.282 0.847 RESID 687 (K): CA 58.681 58.681 58.801 -0.120 RESID 687 (K): CB 32.262 32.262 31.916 0.346 RESID 687 (K): H 9.407 9.407 8.054 1.353 RESID 688 (C): N 117.136 117.136 116.321 0.815 RESID 688 (C): HA 3.929 3.929 4.401 -0.472 RESID 688 (C): C 176.439 176.439 176.197 0.242 RESID 688 (C): CA 62.584 62.584 61.479 1.105 RESID 688 (C): CB 30.149 30.149 26.473 3.676 RESID 688 (C): H 6.702 6.702 8.361 -1.659 RESID 689 (V): N 106.705 106.705 116.336 -9.631 RESID 689 (V): HA 4.414 4.414 4.455 -0.041 RESID 689 (V): C 175.007 175.007 175.258 -0.251 RESID 689 (V): CA 60.160 60.160 61.227 -1.067 RESID 689 (V): CB 30.924 30.924 31.762 -0.838 RESID 689 (V): H 6.932 6.932 7.616 -0.684 RESID 690 (N): N 117.807 117.807 114.444 3.363 RESID 690 (N): HA 4.266 4.266 4.298 -0.032 RESID 690 (N): C 173.405 173.405 174.398 -0.993 RESID 690 (N): CA 54.147 54.147 55.197 -1.050 RESID 690 (N): CB 37.094 37.094 36.608 0.486 RESID 690 (N): H 7.770 7.770 7.805 -0.035 RESID 691 (Y): N 120.010 120.010 119.669 0.341 RESID 691 (Y): HA 4.440 4.440 4.504 -0.064 RESID 691 (Y): C 174.073 174.073 173.991 0.082 RESID 691 (Y): CA 57.695 57.695 58.781 -1.086 RESID 691 (Y): CB 40.575 40.575 40.975 -0.400 RESID 691 (Y): H 8.271 8.271 8.161 0.110 RESID 692 (D): N 126.612 126.612 116.808 9.804 RESID 692 (D): HA 4.365 4.365 4.778 -0.413 RESID 692 (D): C 175.663 175.663 175.709 -0.046 RESID 692 (D): CA 52.834 52.834 52.533 0.301 RESID 692 (D): CB 41.374 41.374 43.850 -2.476 RESID 692 (D): H 7.799 7.799 7.698 0.101 RESID 693 (E): N 125.198 125.198 116.376 8.822 RESID 693 (E): HA 3.924 3.924 3.995 -0.071 RESID 693 (E): C 177.119 177.119 178.218 -1.099 RESID 693 (E): CA 58.188 58.188 58.689 -0.501 RESID 693 (E): CB 29.097 29.097 29.559 -0.462 RESID 693 (E): H 8.792 8.792 8.696 0.096 RESID 694 (K): N 120.048 120.048 119.660 0.388 RESID 694 (K): HA 4.070 4.070 3.969 0.101 RESID 694 (K): C 177.168 177.168 178.722 -1.554 RESID 694 (K): CA 57.554 57.554 58.981 -1.427 RESID 694 (K): CB 31.487 31.487 32.165 -0.678 RESID 694 (K): H 8.294 8.294 7.880 0.414 RESID 695 (N): N 117.271 117.271 116.664 0.607 RESID 695 (N): HA 4.610 4.610 4.614 -0.004 RESID 695 (N): C 175.517 175.517 177.142 -1.625 RESID 695 (N): CA 52.975 52.975 54.061 -1.086 RESID 695 (N): CB 38.673 38.673 38.555 0.118 RESID 695 (N): H 7.809 7.809 8.060 -0.251 RESID 696 (L): N 122.015 122.015 123.043 -1.028 RESID 696 (L): HA 4.208 4.208 4.216 -0.008 RESID 696 (L): C 177.823 177.823 177.268 0.555 RESID 696 (L): CA 57.202 57.202 57.498 -0.296 RESID 696 (L): CB 42.125 42.125 41.893 0.232 RESID 696 (L): H 7.764 7.764 7.301 0.463 RESID 697 (K): N 116.437 116.437 117.989 -1.552 RESID 697 (K): HA 4.137 4.137 4.058 0.079 RESID 697 (K): C 176.536 176.536 178.309 -1.773 RESID 697 (K): CA 56.957 56.957 58.944 -1.987 RESID 697 (K): CB 32.051 32.051 32.298 -0.247 RESID 697 (K): H 8.277 8.277 7.521 0.756 RESID 698 (I): N 117.807 117.807 117.883 -0.076 RESID 698 (I): HA 4.067 4.067 4.003 0.064 RESID 698 (I): C 175.700 175.700 176.817 -1.117 RESID 698 (I): CA 61.827 61.827 62.634 -0.807 RESID 698 (I): CB 39.166 39.166 38.635 0.531 RESID 698 (I): H 7.650 7.650 7.617 0.033 RESID 699 (K): N 123.286 123.286 119.636 3.650 RESID 699 (K): HA 4.755 4.755 4.642 0.113 RESID 699 (K): CA 53.397 53.397 54.157 -0.760 RESID 699 (K): CB 33.601 33.601 32.563 1.038 RESID 699 (K): H 8.121 8.121 7.862 0.259 RESID 700 (P): HA 4.250 4.250 4.035 0.215 RESID 700 (P): C 175.213 175.213 175.153 0.060 RESID 700 (P): CA 62.800 62.800 63.250 -0.450 RESID 700 (P): CB 32.722 32.722 31.646 1.076 RESID 701 (F): N 122.959 122.959 119.348 3.611 RESID 701 (F): HA 4.247 4.247 4.424 -0.177 RESID 701 (F): C 171.657 171.657 173.161 -1.504 RESID 701 (F): CA 58.140 58.140 55.405 2.735 RESID 701 (F): CB 39.448 39.448 40.796 -1.348 RESID 701 (F): H 8.042 8.042 7.017 1.025 RESID 702 (Y): N 123.854 123.854 122.233 1.621 RESID 702 (Y): HA 5.030 5.030 4.755 0.275 RESID 702 (Y): C 173.915 173.915 175.756 -1.841 RESID 702 (Y): CA 54.806 54.806 56.591 -1.785 RESID 702 (Y): CB 41.069 41.069 41.773 -0.704 RESID 702 (Y): H 6.754 6.754 7.927 -1.173 RESID 703 (C): N 124.963 124.963 120.343 4.620 RESID 703 (C): HA 4.253 4.253 5.007 -0.754 RESID 703 (C): CA 57.300 57.300 55.494 1.806 RESID 703 (C): CB 28.951 28.951 27.835 1.116 RESID 703 (C): H 9.298 9.298 8.554 0.744 RESID 704 (P): HA 4.047 4.047 4.216 -0.169 RESID 704 (P): C 178.818 178.818 178.186 0.632 RESID 704 (P): CA 65.651 65.651 65.141 0.510 RESID 704 (P): CB 31.991 31.991 31.758 0.233 RESID 705 (H): N 115.532 115.532 116.741 -1.209 RESID 705 (H): HA 4.282 4.282 4.310 -0.028 RESID 705 (H): C 177.689 177.689 177.366 0.323 RESID 705 (H): CA 58.646 58.646 59.593 -0.947 RESID 705 (H): CB 29.726 29.726 29.583 0.143 RESID 705 (H): H 7.843 7.843 8.722 -0.879 RESID 706 (C): N 124.314 124.314 117.803 6.511 RESID 706 (C): HA 3.771 3.771 4.226 -0.455 RESID 706 (C): C 177.204 177.204 176.980 0.224 RESID 706 (C): CA 64.247 64.247 63.242 1.005 RESID 706 (C): CB 29.443 29.443 26.365 3.078 RESID 706 (C): H 8.442 8.442 7.872 0.570 RESID 707 (L): N 119.208 119.208 120.152 -0.944 RESID 707 (L): HA 3.750 3.750 4.008 -0.258 RESID 707 (L): C 178.903 178.903 178.929 -0.026 RESID 707 (L): CA 57.202 57.202 58.091 -0.889 RESID 707 (L): CB 41.983 41.983 41.615 0.368 RESID 707 (L): H 8.162 8.162 7.468 0.694 RESID 708 (V): N 116.959 116.959 118.216 -1.257 RESID 708 (V): HA 3.749 3.749 3.874 -0.125 RESID 708 (V): C 176.876 176.876 176.799 0.077 RESID 708 (V): CA 64.077 64.077 64.862 -0.785 RESID 708 (V): CB 31.984 31.984 31.257 0.727 RESID 708 (V): H 7.161 7.161 8.015 -0.854 RESID 709 (A): N 122.758 122.758 122.490 0.268 RESID 709 (A): HA 4.113 4.113 4.128 -0.015 RESID 709 (A): C 177.859 177.859 178.639 -0.780 RESID 709 (A): CA 52.693 52.693 54.450 -1.757 RESID 709 (A): CB 18.736 18.736 18.923 -0.187 RESID 709 (A): H 7.408 7.408 7.701 -0.293 RESID 710 (M): N 117.242 117.242 116.224 1.018 RESID 710 (M): HA 4.197 4.197 4.345 -0.148 RESID 710 (M): C 175.832 175.832 176.234 -0.402 RESID 710 (M): CA 55.557 55.557 56.811 -1.254 RESID 710 (M): CB 33.440 33.440 33.670 -0.230 RESID 710 (M): H 7.586 7.586 7.615 -0.029 RESID 711 (E): N 122.546 122.546 114.951 7.595 RESID 711 (E): HA 4.387 4.387 4.083 0.304 RESID 711 (E): CA 54.384 54.384 56.394 -2.010 RESID 711 (E): CB 29.444 29.444 28.242 1.202 RESID 711 (E): H 7.828 7.828 7.806 0.022 RESID 712 (P): HA 4.332 4.332 4.396 -0.064 RESID 712 (P): C 176.876 176.876 176.504 0.372 RESID 712 (P): CA 62.994 62.994 63.656 -0.662 RESID 712 (P): CB 31.922 31.922 31.150 0.772 RESID 713 (V): N 120.328 120.328 120.628 -0.300 RESID 713 (V): HA 3.993 3.993 4.062 -0.069 RESID 713 (V): C 176.257 176.257 176.053 0.204 RESID 713 (V): CA 62.133 62.133 62.782 -0.649 RESID 713 (V): CB 32.615 32.615 32.016 0.600 RESID 713 (V): H 8.157 8.157 7.856 0.301 RESID 714 (S): N 119.503 119.503 115.483 4.020 RESID 714 (S): HA 4.440 4.440 4.642 -0.202 RESID 714 (S): C 174.619 174.619 174.262 0.357 RESID 714 (S): CA 57.976 57.976 57.925 0.051 RESID 714 (S): CB 63.816 63.816 63.749 0.067 RESID 714 (S): H 8.368 8.368 7.798 0.570 RESID 715 (T): N 116.281 116.281 117.851 -1.570 RESID 715 (T): HA 4.261 4.261 4.588 -0.327 RESID 715 (T): C 173.559 173.559 174.534 -0.975 RESID 715 (T): CA 61.499 61.499 61.297 0.202 RESID 715 (T): CB 69.476 69.476 69.739 -0.263 RESID 715 (T): H 8.141 8.141 8.229 -0.088 N HA C CA CB H RESID 654 (T): -3.347 -0.208 1.471 0.255 0.193 -0.251 RESID 655 (S): -2.300 -0.291 1.309 0.579 -1.041 -0.096 RESID 656 (D): -2.936 -0.249 0.103 0.296 -1.767 -0.235 RESID 657 (Y): -0.893 0.010 -0.819 1.672 1.444 -0.597 RESID 658 (R): 3.411 0.525 -2.506 -0.496 3.860 0.160 RESID 659 (F): 3.927 0.574 -0.740 0.402 3.887 1.430 RESID 660 (E): 3.603 -0.641 -2.576 1.988 -1.722 -0.292 RESID 661 (C): 4.993 -0.177 -0.142 0.247 1.800 -0.228 RESID 662 (I): 5.952 0.221 0.030 -0.171 1.417 -0.555 RESID 663 (C): 2.657 -0.223 0.880 0.172 3.140 -0.589 RESID 664 (G): -2.608 ----- -0.427 0.031 ----- -0.294 RESID 665 (E): 2.772 -0.380 -0.541 -0.601 0.009 -0.171 RESID 666 (L): 3.616 -0.438 1.518 0.681 -2.059 -0.065 RESID 667 (D): 5.882 -0.409 -0.239 0.439 -0.269 -0.074 RESID 668 (Q): 3.079 -0.211 -0.112 0.142 0.458 0.452 RESID 669 (I): 1.914 -0.300 -1.928 -1.596 -1.058 -0.223 RESID 670 (D): 3.143 0.051 -1.421 -2.985 0.376 -0.075 RESID 671 (R): -0.332 -0.085 0.319 -0.913 -1.447 -0.177 RESID 672 (K): 3.607 -0.284 ----- 2.620 -0.740 0.288 RESID 673 (P): ----- 0.110 0.892 0.588 0.181 ----- RESID 674 (R): 2.700 0.851 -0.457 0.496 2.282 0.833 RESID 675 (V): 1.472 0.304 -3.452 -1.303 1.388 0.801 RESID 676 (Q): -0.373 -0.960 -1.102 -1.454 1.989 -0.940 RESID 677 (C): 3.256 -0.458 0.686 0.350 4.968 -0.078 RESID 678 (L): 5.737 -0.014 -0.513 -0.779 0.791 0.215 RESID 679 (K): 2.308 0.204 -1.357 -0.560 0.338 0.592 RESID 680 (C): 4.540 -0.417 1.597 1.677 2.999 0.441 RESID 681 (H): -4.056 0.358 0.354 0.513 -0.611 -1.171 RESID 682 (L): 3.031 0.041 1.238 2.894 1.894 0.880 RESID 683 (W): -2.716 0.575 -0.521 0.778 3.341 0.149 RESID 684 (Q): -5.001 -0.647 1.018 0.849 -0.570 0.565 RESID 685 (H): 2.517 0.075 0.821 2.544 -0.175 1.271 RESID 686 (A): -2.758 -0.370 -0.259 -0.600 -1.189 -0.207 RESID 687 (K): -2.168 -0.168 0.847 -0.120 0.346 1.353 RESID 688 (C): 0.815 -0.472 0.242 1.105 3.676 -1.659 RESID 689 (V): -9.631 -0.041 -0.251 -1.067 -0.838 -0.684 RESID 690 (N): 3.363 -0.032 -0.993 -1.050 0.486 -0.035 RESID 691 (Y): 0.341 -0.064 0.082 -1.086 -0.400 0.110 RESID 692 (D): 9.804 -0.413 -0.046 0.301 -2.476 0.101 RESID 693 (E): 8.822 -0.071 -1.099 -0.501 -0.462 0.096 RESID 694 (K): 0.388 0.101 -1.554 -1.427 -0.678 0.414 RESID 695 (N): 0.607 -0.004 -1.625 -1.086 0.118 -0.251 RESID 696 (L): -1.028 -0.008 0.555 -0.296 0.232 0.463 RESID 697 (K): -1.552 0.079 -1.773 -1.987 -0.247 0.756 RESID 698 (I): -0.076 0.064 -1.117 -0.807 0.531 0.033 RESID 699 (K): 3.650 0.113 ----- -0.760 1.038 0.259 RESID 700 (P): ----- 0.215 0.060 -0.450 1.076 ----- RESID 701 (F): 3.611 -0.177 -1.504 2.735 -1.348 1.025 RESID 702 (Y): 1.621 0.275 -1.841 -1.785 -0.704 -1.173 RESID 703 (C): 4.620 -0.754 ----- 1.806 1.116 0.744 RESID 704 (P): ----- -0.169 0.632 0.510 0.233 ----- RESID 705 (H): -1.209 -0.028 0.323 -0.947 0.143 -0.879 RESID 706 (C): 6.511 -0.455 0.224 1.005 3.078 0.570 RESID 707 (L): -0.944 -0.258 -0.026 -0.889 0.368 0.694 RESID 708 (V): -1.257 -0.125 0.077 -0.785 0.727 -0.854 RESID 709 (A): 0.268 -0.015 -0.780 -1.757 -0.187 -0.293 RESID 710 (M): 1.018 -0.148 -0.402 -1.254 -0.230 -0.029 RESID 711 (E): 7.595 0.304 ----- -2.010 1.202 0.022 RESID 712 (P): ----- -0.064 0.372 -0.662 0.772 ----- RESID 713 (V): -0.300 -0.069 0.204 -0.649 0.600 0.301 RESID 714 (S): 4.020 -0.202 0.357 0.051 0.067 0.570 RESID 715 (T): -1.570 -0.327 -0.975 0.202 -0.263 -0.088 DATA CS_STAT_INFO N RMS: 3.794 ppm Count: 59 Average Difference: -1.388 +/- 3.561 ppm DATA CS_STAT_INFO HA RMS: 0.340 ppm Count: 64 Average Difference: 0.092 +/- 0.330 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 59 Average Difference: 0.266 +/- 1.089 ppm DATA CS_STAT_INFO CA RMS: 1.220 ppm Count: 63 Average Difference: 0.079 +/- 1.227 ppm DATA CS_STAT_INFO CB RMS: 1.635 ppm Count: 62 Average Difference: -0.516 +/- 1.564 ppm DATA CS_STAT_INFO HN RMS: 0.623 ppm Count: 59 Average Difference: -0.051 +/- 0.626 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 120.650 -0.583 RESID 653 (N): HA 4.588 4.588 5.123 -0.535 RESID 653 (N): C 175.383 175.383 175.748 -0.365 RESID 653 (N): CA 53.194 53.194 52.794 0.400 RESID 653 (N): CB 38.813 38.813 40.497 -1.684 RESID 653 (N): H 8.357 8.357 8.157 0.200 RESID 654 (T): N 113.812 113.812 113.277 0.535 RESID 654 (T): HA 4.260 4.260 3.867 0.393 RESID 654 (T): C 174.825 174.825 174.342 0.483 RESID 654 (T): CA 61.806 61.806 64.013 -2.208 RESID 654 (T): CB 69.645 69.645 68.191 1.454 RESID 654 (T): H 8.040 8.040 8.723 -0.683 RESID 655 (S): N 117.231 117.231 113.814 3.417 RESID 655 (S): HA 4.367 4.367 4.067 0.300 RESID 655 (S): C 174.218 174.218 173.614 0.604 RESID 655 (S): CA 58.681 58.681 59.559 -0.878 RESID 655 (S): CB 63.586 63.586 63.291 0.295 RESID 655 (S): H 8.277 8.277 7.514 0.763 RESID 656 (D): N 121.799 121.799 121.913 -0.114 RESID 656 (D): HA 4.531 4.531 4.419 0.112 RESID 656 (D): C 175.250 175.250 174.311 0.939 RESID 656 (D): CA 54.385 54.385 53.582 0.803 RESID 656 (D): CB 41.069 41.069 39.838 1.231 RESID 656 (D): H 8.197 8.197 7.916 0.281 RESID 657 (Y): N 122.165 122.165 122.322 -0.157 RESID 657 (Y): HA 4.446 4.446 4.489 -0.043 RESID 657 (Y): C 174.607 174.607 176.304 -1.697 RESID 657 (Y): CA 58.688 58.688 57.624 1.064 RESID 657 (Y): CB 39.025 39.025 39.621 -0.596 RESID 657 (Y): H 8.023 8.023 8.004 0.019 RESID 658 (R): N 128.309 128.309 126.168 2.141 RESID 658 (R): HA 4.377 4.377 4.149 0.228 RESID 658 (R): C 172.871 172.871 175.900 -3.029 RESID 658 (R): CA 55.440 55.440 54.877 0.563 RESID 658 (R): CB 32.262 32.262 28.216 4.046 RESID 658 (R): H 8.637 8.637 8.793 -0.156 RESID 659 (F): N 125.304 125.304 120.112 5.192 RESID 659 (F): HA 4.925 4.925 4.475 0.450 RESID 659 (F): C 174.558 174.558 174.484 0.074 RESID 659 (F): CA 56.471 56.471 55.403 1.068 RESID 659 (F): CB 41.719 41.719 37.047 4.673 RESID 659 (F): H 8.551 8.551 7.018 1.533 RESID 660 (E): N 128.804 128.804 121.324 7.480 RESID 660 (E): HA 3.954 3.954 4.573 -0.619 RESID 660 (E): C 172.361 172.361 175.623 -3.262 RESID 660 (E): CA 56.471 56.471 54.954 1.517 RESID 660 (E): CB 31.644 31.644 32.678 -1.034 RESID 660 (E): H 7.833 7.833 7.735 0.098 RESID 661 (C): N 127.001 127.001 124.714 2.287 RESID 661 (C): HA 4.358 4.358 4.635 -0.277 RESID 661 (C): C 176.221 176.221 177.092 -0.871 RESID 661 (C): CA 59.045 59.045 58.637 0.408 RESID 661 (C): CB 30.839 30.839 28.117 2.722 RESID 661 (C): H 8.356 8.356 8.664 -0.308 RESID 662 (I): N 127.765 127.765 124.066 3.699 RESID 662 (I): HA 4.128 4.128 3.834 0.294 RESID 662 (I): C 176.439 176.439 176.417 0.022 RESID 662 (I): CA 63.306 63.306 63.664 -0.358 RESID 662 (I): CB 38.462 38.462 36.977 1.485 RESID 662 (I): H 8.075 8.075 8.570 -0.495 RESID 663 (C): N 120.000 120.000 117.333 2.667 RESID 663 (C): HA 4.538 4.538 4.706 -0.168 RESID 663 (C): C 177.046 177.046 175.953 1.093 RESID 663 (C): CA 58.892 58.892 58.858 0.034 RESID 663 (C): CB 30.994 30.994 28.043 2.951 RESID 663 (C): H 7.661 7.661 8.305 -0.644 RESID 664 (G): N 110.372 110.372 112.731 -2.359 RESID 664 (G): C 173.818 173.818 173.502 0.316 RESID 664 (G): CA 45.859 45.859 45.120 0.739 RESID 664 (G): H 7.855 7.855 8.061 -0.206 RESID 665 (E): N 122.002 122.002 121.580 0.422 RESID 665 (E): HA 4.353 4.353 4.571 -0.218 RESID 665 (E): C 175.990 175.990 176.021 -0.031 RESID 665 (E): CA 56.286 56.286 54.513 1.773 RESID 665 (E): CB 31.276 31.276 33.341 -2.065 RESID 665 (E): H 8.276 8.276 8.389 -0.113 RESID 666 (L): N 122.355 122.355 122.208 0.147 RESID 666 (L): HA 4.349 4.349 4.352 -0.003 RESID 666 (L): C 176.816 176.816 176.529 0.287 RESID 666 (L): CA 54.595 54.595 55.165 -0.570 RESID 666 (L): CB 42.549 42.549 41.878 0.671 RESID 666 (L): H 8.341 8.341 8.573 -0.232 RESID 667 (D): N 121.075 121.075 124.188 -3.113 RESID 667 (D): HA 4.046 4.046 5.005 -0.959 RESID 667 (D): C 175.432 175.432 175.110 0.322 RESID 667 (D): CA 54.172 54.172 53.004 1.168 RESID 667 (D): CB 41.069 41.069 41.019 0.050 RESID 667 (D): H 8.325 8.325 8.872 -0.547 RESID 668 (Q): N 121.978 121.978 118.089 3.889 RESID 668 (Q): HA 4.197 4.197 4.466 -0.269 RESID 668 (Q): C 175.420 175.420 176.966 -1.546 RESID 668 (Q): CA 55.225 55.225 55.137 0.088 RESID 668 (Q): CB 30.149 30.149 30.238 -0.089 RESID 668 (Q): H 8.083 8.083 8.171 -0.088 RESID 669 (I): N 120.079 120.079 124.602 -4.523 RESID 669 (I): HA 3.878 3.878 4.015 -0.137 RESID 669 (I): C 175.347 175.347 176.491 -1.144 RESID 669 (I): CA 61.499 61.499 63.655 -2.156 RESID 669 (I): CB 37.123 37.123 38.336 -1.213 RESID 669 (I): H 8.155 8.155 8.541 -0.386 RESID 670 (D): N 123.410 123.410 118.653 4.757 RESID 670 (D): HA 4.426 4.426 4.396 0.030 RESID 670 (D): C 176.124 176.124 177.792 -1.668 RESID 670 (D): CA 53.609 53.609 56.343 -2.734 RESID 670 (D): CB 41.139 41.139 40.796 0.343 RESID 670 (D): H 7.992 7.992 8.025 -0.033 RESID 671 (R): N 118.285 118.285 118.156 0.129 RESID 671 (R): HA 4.169 4.169 4.352 -0.183 RESID 671 (R): C 176.476 176.476 176.413 0.063 RESID 671 (R): CA 56.038 56.038 56.990 -0.953 RESID 671 (R): CB 29.552 29.552 31.143 -1.591 RESID 671 (R): H 8.274 8.274 7.876 0.398 RESID 672 (K): N 122.196 122.196 118.713 3.483 RESID 672 (K): HA 4.486 4.486 4.800 -0.314 RESID 672 (K): CA 54.947 54.947 52.245 2.702 RESID 672 (K): CB 32.262 32.262 33.280 -1.018 RESID 672 (K): H 8.060 8.060 8.142 -0.082 RESID 673 (P): HA 4.398 4.398 4.306 0.092 RESID 673 (P): C 177.204 177.204 175.871 1.333 RESID 673 (P): CA 63.964 63.964 63.317 0.647 RESID 673 (P): CB 32.538 32.538 31.968 0.570 RESID 674 (R): N 123.076 123.076 123.348 -0.272 RESID 674 (R): HA 5.488 5.488 4.592 0.896 RESID 674 (R): C 174.473 174.473 174.631 -0.158 RESID 674 (R): CA 54.984 54.984 54.765 0.219 RESID 674 (R): CB 35.552 35.552 32.824 2.728 RESID 674 (R): H 8.982 8.982 8.260 0.722 RESID 675 (V): N 116.941 116.941 119.571 -2.630 RESID 675 (V): HA 4.450 4.450 4.252 0.198 RESID 675 (V): C 171.342 171.342 174.987 -3.645 RESID 675 (V): CA 59.526 59.526 60.340 -0.814 RESID 675 (V): CB 35.310 35.310 33.308 2.002 RESID 675 (V): H 9.109 9.109 8.665 0.444 RESID 676 (Q): N 126.293 126.293 126.466 -0.173 RESID 676 (Q): HA 4.053 4.053 4.844 -0.791 RESID 676 (Q): C 174.910 174.910 175.667 -0.757 RESID 676 (Q): CA 53.209 53.209 55.024 -1.815 RESID 676 (Q): CB 29.100 29.100 27.061 2.039 RESID 676 (Q): H 7.755 7.755 8.795 -1.040 RESID 677 (C): N 128.217 128.217 124.985 3.232 RESID 677 (C): HA 4.073 4.073 4.518 -0.445 RESID 677 (C): C 177.471 177.471 176.923 0.548 RESID 677 (C): CA 59.449 59.449 59.307 0.142 RESID 677 (C): CB 30.727 30.727 25.840 4.887 RESID 677 (C): H 8.366 8.366 8.621 -0.255 RESID 678 (L): N 131.279 131.279 127.239 4.040 RESID 678 (L): HA 3.838 3.838 4.083 -0.245 RESID 678 (L): C 176.718 176.718 177.953 -1.235 RESID 678 (L): CA 56.849 56.849 57.499 -0.650 RESID 678 (L): CB 42.054 42.054 41.205 0.850 RESID 678 (L): H 8.304 8.304 8.091 0.213 RESID 679 (K): N 120.707 120.707 119.146 1.561 RESID 679 (K): HA 4.335 4.335 4.110 0.225 RESID 679 (K): C 176.160 176.160 177.019 -0.859 RESID 679 (K): CA 57.986 57.986 58.420 -0.434 RESID 679 (K): CB 33.037 33.037 32.623 0.413 RESID 679 (K): H 8.752 8.752 8.585 0.167 RESID 680 (C): N 118.211 118.211 114.328 3.883 RESID 680 (C): HA 4.466 4.466 4.695 -0.229 RESID 680 (C): C 176.306 176.306 175.004 1.302 RESID 680 (C): CA 59.174 59.174 57.389 1.785 RESID 680 (C): CB 31.346 31.346 27.584 3.762 RESID 680 (C): H 8.230 8.230 7.570 0.660 RESID 681 (H): N 113.392 113.392 119.450 -6.058 RESID 681 (H): HA 4.204 4.204 4.049 0.155 RESID 681 (H): C 173.478 173.478 172.859 0.619 RESID 681 (H): CA 56.990 56.990 56.936 0.054 RESID 681 (H): CB 26.556 26.556 26.827 -0.271 RESID 681 (H): H 7.149 7.149 7.991 -0.842 RESID 682 (L): N 124.066 124.066 121.833 2.233 RESID 682 (L): HA 4.295 4.295 4.410 -0.115 RESID 682 (L): C 176.670 176.670 174.512 2.158 RESID 682 (L): CA 56.227 56.227 53.649 2.578 RESID 682 (L): CB 44.035 44.035 44.359 -0.324 RESID 682 (L): H 8.172 8.172 7.567 0.605 RESID 683 (W): N 124.208 124.208 125.996 -1.788 RESID 683 (W): HA 5.091 5.091 4.755 0.336 RESID 683 (W): C 174.133 174.133 175.185 -1.052 RESID 683 (W): CA 56.723 56.723 55.850 0.873 RESID 683 (W): CB 31.814 31.814 30.078 1.736 RESID 683 (W): H 8.666 8.666 8.268 0.398 RESID 684 (Q): N 114.943 114.943 120.697 -5.754 RESID 684 (Q): HA 3.965 3.965 4.703 -0.738 RESID 684 (Q): C 176.002 176.002 174.626 1.376 RESID 684 (Q): CA 54.595 54.595 54.248 0.347 RESID 684 (Q): CB 32.755 32.755 33.962 -1.207 RESID 684 (Q): H 8.655 8.655 8.790 -0.135 RESID 685 (H): N 121.485 121.485 118.078 3.407 RESID 685 (H): HA 5.011 5.011 4.665 0.346 RESID 685 (H): C 175.990 175.990 175.322 0.668 RESID 685 (H): CA 58.024 58.024 56.385 1.639 RESID 685 (H): CB 31.454 31.454 31.737 -0.283 RESID 685 (H): H 9.487 9.487 8.165 1.322 RESID 686 (A): N 125.728 125.728 127.703 -1.975 RESID 686 (A): HA 3.702 3.702 4.176 -0.474 RESID 686 (A): C 179.000 179.000 179.566 -0.566 RESID 686 (A): CA 55.158 55.158 55.589 -0.430 RESID 686 (A): CB 17.858 17.858 18.877 -1.019 RESID 686 (A): H 8.436 8.436 8.748 -0.312 RESID 687 (K): N 116.216 116.216 118.436 -2.220 RESID 687 (K): HA 4.124 4.124 4.205 -0.081 RESID 687 (K): C 180.129 180.129 178.084 2.045 RESID 687 (K): CA 58.681 58.681 58.413 0.268 RESID 687 (K): CB 32.262 32.262 32.151 0.111 RESID 687 (K): H 9.407 9.407 7.984 1.423 RESID 688 (C): N 117.136 117.136 115.968 1.168 RESID 688 (C): HA 3.929 3.929 4.505 -0.576 RESID 688 (C): C 176.439 176.439 176.070 0.369 RESID 688 (C): CA 62.584 62.584 60.743 1.841 RESID 688 (C): CB 30.149 30.149 26.630 3.519 RESID 688 (C): H 6.702 6.702 8.229 -1.527 RESID 689 (V): N 106.705 106.705 114.916 -8.211 RESID 689 (V): HA 4.414 4.414 4.391 0.023 RESID 689 (V): C 175.007 175.007 175.025 -0.018 RESID 689 (V): CA 60.160 60.160 61.410 -1.250 RESID 689 (V): CB 30.924 30.924 32.181 -1.257 RESID 689 (V): H 6.932 6.932 7.425 -0.493 RESID 690 (N): N 117.807 117.807 119.322 -1.515 RESID 690 (N): HA 4.266 4.266 4.396 -0.130 RESID 690 (N): C 173.405 173.405 173.597 -0.192 RESID 690 (N): CA 54.147 54.147 54.632 -0.485 RESID 690 (N): CB 37.094 37.094 37.084 0.011 RESID 690 (N): H 7.770 7.770 7.757 0.013 RESID 691 (Y): N 120.010 120.010 122.036 -2.026 RESID 691 (Y): HA 4.440 4.440 4.681 -0.241 RESID 691 (Y): C 174.073 174.073 173.180 0.893 RESID 691 (Y): CA 57.695 57.695 58.139 -0.444 RESID 691 (Y): CB 40.575 40.575 41.714 -1.139 RESID 691 (Y): H 8.271 8.271 7.928 0.343 RESID 692 (D): N 126.612 126.612 118.375 8.237 RESID 692 (D): HA 4.365 4.365 4.739 -0.374 RESID 692 (D): C 175.663 175.663 174.938 0.725 RESID 692 (D): CA 52.834 52.834 52.932 -0.098 RESID 692 (D): CB 41.374 41.374 43.358 -1.984 RESID 692 (D): H 7.799 7.799 7.419 0.380 RESID 693 (E): N 125.198 125.198 115.941 9.257 RESID 693 (E): HA 3.924 3.924 4.092 -0.168 RESID 693 (E): C 177.119 177.119 178.436 -1.317 RESID 693 (E): CA 58.188 58.188 58.212 -0.024 RESID 693 (E): CB 29.097 29.097 29.210 -0.113 RESID 693 (E): H 8.792 8.792 8.653 0.139 RESID 694 (K): N 120.048 120.048 121.519 -1.471 RESID 694 (K): HA 4.070 4.070 3.995 0.075 RESID 694 (K): C 177.168 177.168 178.394 -1.226 RESID 694 (K): CA 57.554 57.554 59.057 -1.503 RESID 694 (K): CB 31.487 31.487 31.933 -0.446 RESID 694 (K): H 8.294 8.294 7.847 0.447 RESID 695 (N): N 117.271 117.271 116.409 0.862 RESID 695 (N): HA 4.610 4.610 4.602 0.008 RESID 695 (N): C 175.517 175.517 176.600 -1.083 RESID 695 (N): CA 52.975 52.975 54.145 -1.171 RESID 695 (N): CB 38.673 38.673 38.790 -0.117 RESID 695 (N): H 7.809 7.809 7.994 -0.185 RESID 696 (L): N 122.015 122.015 121.876 0.139 RESID 696 (L): HA 4.208 4.208 4.255 -0.047 RESID 696 (L): C 177.823 177.823 177.577 0.246 RESID 696 (L): CA 57.202 57.202 57.109 0.093 RESID 696 (L): CB 42.125 42.125 41.866 0.259 RESID 696 (L): H 7.764 7.764 7.334 0.430 RESID 697 (K): N 116.437 116.437 117.637 -1.200 RESID 697 (K): HA 4.137 4.137 4.105 0.032 RESID 697 (K): C 176.536 176.536 177.214 -0.678 RESID 697 (K): CA 56.957 56.957 58.781 -1.824 RESID 697 (K): CB 32.051 32.051 32.650 -0.599 RESID 697 (K): H 8.277 8.277 7.764 0.513 RESID 698 (I): N 117.807 117.807 113.680 4.127 RESID 698 (I): HA 4.067 4.067 4.352 -0.285 RESID 698 (I): C 175.700 175.700 176.564 -0.864 RESID 698 (I): CA 61.827 61.827 61.207 0.620 RESID 698 (I): CB 39.166 39.166 39.399 -0.233 RESID 698 (I): H 7.650 7.650 7.372 0.278 RESID 699 (K): N 123.286 123.286 122.027 1.259 RESID 699 (K): HA 4.755 4.755 4.678 0.077 RESID 699 (K): CA 53.397 53.397 54.349 -0.952 RESID 699 (K): CB 33.601 33.601 32.181 1.420 RESID 699 (K): H 8.121 8.121 8.143 -0.022 RESID 700 (P): HA 4.250 4.250 4.142 0.108 RESID 700 (P): C 175.213 175.213 175.446 -0.233 RESID 700 (P): CA 62.800 62.800 63.167 -0.367 RESID 700 (P): CB 32.722 32.722 31.921 0.801 RESID 701 (F): N 122.959 122.959 117.132 5.827 RESID 701 (F): HA 4.247 4.247 4.356 -0.109 RESID 701 (F): C 171.657 171.657 172.998 -1.341 RESID 701 (F): CA 58.140 58.140 55.878 2.262 RESID 701 (F): CB 39.448 39.448 41.349 -1.901 RESID 701 (F): H 8.042 8.042 7.158 0.884 RESID 702 (Y): N 123.854 123.854 121.208 2.646 RESID 702 (Y): HA 5.030 5.030 4.721 0.309 RESID 702 (Y): C 173.915 173.915 175.484 -1.569 RESID 702 (Y): CA 54.806 54.806 56.762 -1.956 RESID 702 (Y): CB 41.069 41.069 42.133 -1.064 RESID 702 (Y): H 6.754 6.754 7.812 -1.058 RESID 703 (C): N 124.963 124.963 119.865 5.098 RESID 703 (C): HA 4.253 4.253 4.888 -0.635 RESID 703 (C): CA 57.300 57.300 55.696 1.604 RESID 703 (C): CB 28.951 28.951 27.724 1.227 RESID 703 (C): H 9.298 9.298 8.559 0.739 RESID 704 (P): HA 4.047 4.047 4.194 -0.147 RESID 704 (P): C 178.818 178.818 177.787 1.031 RESID 704 (P): CA 65.651 65.651 65.360 0.291 RESID 704 (P): CB 31.991 31.991 31.625 0.365 RESID 705 (H): N 115.532 115.532 116.471 -0.939 RESID 705 (H): HA 4.282 4.282 4.355 -0.073 RESID 705 (H): C 177.689 177.689 176.885 0.804 RESID 705 (H): CA 58.646 58.646 59.066 -0.420 RESID 705 (H): CB 29.726 29.726 29.881 -0.155 RESID 705 (H): H 7.843 7.843 8.509 -0.666 RESID 706 (C): N 124.314 124.314 118.169 6.145 RESID 706 (C): HA 3.771 3.771 4.114 -0.343 RESID 706 (C): C 177.204 177.204 177.085 0.119 RESID 706 (C): CA 64.247 64.247 62.566 1.681 RESID 706 (C): CB 29.443 29.443 26.370 3.073 RESID 706 (C): H 8.442 8.442 7.922 0.520 RESID 707 (L): N 119.208 119.208 120.978 -1.770 RESID 707 (L): HA 3.750 3.750 3.943 -0.193 RESID 707 (L): C 178.903 178.903 178.883 0.020 RESID 707 (L): CA 57.202 57.202 58.005 -0.803 RESID 707 (L): CB 41.983 41.983 41.617 0.366 RESID 707 (L): H 8.162 8.162 7.389 0.773 RESID 708 (V): N 116.959 116.959 117.895 -0.936 RESID 708 (V): HA 3.749 3.749 4.067 -0.318 RESID 708 (V): C 176.876 176.876 177.536 -0.660 RESID 708 (V): CA 64.077 64.077 64.913 -0.836 RESID 708 (V): CB 31.984 31.984 31.583 0.401 RESID 708 (V): H 7.161 7.161 7.792 -0.631 RESID 709 (A): N 122.758 122.758 122.084 0.674 RESID 709 (A): HA 4.113 4.113 3.949 0.164 RESID 709 (A): C 177.859 177.859 178.471 -0.612 RESID 709 (A): CA 52.693 52.693 54.467 -1.774 RESID 709 (A): CB 18.736 18.736 18.703 0.033 RESID 709 (A): H 7.408 7.408 7.482 -0.074 RESID 710 (M): N 117.242 117.242 116.369 0.873 RESID 710 (M): HA 4.197 4.197 4.237 -0.040 RESID 710 (M): C 175.832 175.832 176.976 -1.144 RESID 710 (M): CA 55.557 55.557 56.921 -1.364 RESID 710 (M): CB 33.440 33.440 32.856 0.584 RESID 710 (M): H 7.586 7.586 7.505 0.081 RESID 711 (E): N 122.546 122.546 119.687 2.859 RESID 711 (E): HA 4.387 4.387 4.388 -0.001 RESID 711 (E): CA 54.384 54.384 54.388 -0.004 RESID 711 (E): CB 29.444 29.444 29.405 0.039 RESID 711 (E): H 7.828 7.828 7.544 0.284 RESID 712 (P): HA 4.332 4.332 4.457 -0.125 RESID 712 (P): C 176.876 176.876 177.066 -0.190 RESID 712 (P): CA 62.994 62.994 62.912 0.082 RESID 712 (P): CB 31.922 31.922 31.694 0.228 RESID 713 (V): N 120.328 120.328 120.939 -0.611 RESID 713 (V): HA 3.993 3.993 4.185 -0.192 RESID 713 (V): C 176.257 176.257 175.344 0.913 RESID 713 (V): CA 62.133 62.133 62.759 -0.626 RESID 713 (V): CB 32.615 32.615 32.353 0.262 RESID 713 (V): H 8.157 8.157 8.183 -0.026 RESID 714 (S): N 119.503 119.503 119.367 0.136 RESID 714 (S): HA 4.440 4.440 4.551 -0.111 RESID 714 (S): C 174.619 174.619 173.457 1.162 RESID 714 (S): CA 57.976 57.976 57.598 0.378 RESID 714 (S): CB 63.816 63.816 65.227 -1.411 RESID 714 (S): H 8.368 8.368 8.076 0.292 RESID 715 (T): N 116.281 116.281 117.396 -1.115 RESID 715 (T): HA 4.261 4.261 4.554 -0.293 RESID 715 (T): C 173.559 173.559 174.139 -0.580 RESID 715 (T): CA 61.499 61.499 61.967 -0.468 RESID 715 (T): CB 69.476 69.476 69.515 -0.039 RESID 715 (T): H 8.141 8.141 8.354 -0.213 N HA C CA CB H RESID 654 (T): 0.535 0.393 0.483 -2.208 1.454 -0.683 RESID 655 (S): 3.417 0.300 0.604 -0.878 0.295 0.763 RESID 656 (D): -0.114 0.112 0.939 0.803 1.231 0.281 RESID 657 (Y): -0.157 -0.043 -1.697 1.064 -0.596 0.019 RESID 658 (R): 2.141 0.228 -3.029 0.563 4.046 -0.156 RESID 659 (F): 5.192 0.450 0.074 1.068 4.673 1.533 RESID 660 (E): 7.480 -0.619 -3.262 1.517 -1.034 0.098 RESID 661 (C): 2.287 -0.277 -0.871 0.408 2.722 -0.308 RESID 662 (I): 3.699 0.294 0.022 -0.358 1.485 -0.495 RESID 663 (C): 2.667 -0.168 1.093 0.034 2.951 -0.644 RESID 664 (G): -2.359 ----- 0.316 0.739 ----- -0.206 RESID 665 (E): 0.422 -0.218 -0.031 1.773 -2.065 -0.113 RESID 666 (L): 0.147 -0.003 0.287 -0.570 0.671 -0.232 RESID 667 (D): -3.113 -0.959 0.322 1.168 0.050 -0.547 RESID 668 (Q): 3.889 -0.269 -1.546 0.088 -0.089 -0.088 RESID 669 (I): -4.523 -0.137 -1.144 -2.156 -1.213 -0.386 RESID 670 (D): 4.757 0.030 -1.668 -2.734 0.343 -0.033 RESID 671 (R): 0.129 -0.183 0.063 -0.953 -1.591 0.398 RESID 672 (K): 3.483 -0.314 ----- 2.702 -1.018 -0.082 RESID 673 (P): ----- 0.092 1.333 0.647 0.570 ----- RESID 674 (R): -0.272 0.896 -0.158 0.219 2.728 0.722 RESID 675 (V): -2.630 0.198 -3.645 -0.814 2.002 0.444 RESID 676 (Q): -0.173 -0.791 -0.757 -1.815 2.039 -1.040 RESID 677 (C): 3.232 -0.445 0.548 0.142 4.887 -0.255 RESID 678 (L): 4.040 -0.245 -1.235 -0.650 0.850 0.213 RESID 679 (K): 1.561 0.225 -0.859 -0.434 0.413 0.167 RESID 680 (C): 3.883 -0.229 1.302 1.785 3.762 0.660 RESID 681 (H): -6.058 0.155 0.619 0.054 -0.271 -0.842 RESID 682 (L): 2.233 -0.115 2.158 2.578 -0.324 0.605 RESID 683 (W): -1.788 0.336 -1.052 0.873 1.736 0.398 RESID 684 (Q): -5.754 -0.738 1.376 0.347 -1.207 -0.135 RESID 685 (H): 3.407 0.346 0.668 1.639 -0.283 1.322 RESID 686 (A): -1.975 -0.474 -0.566 -0.430 -1.019 -0.312 RESID 687 (K): -2.220 -0.081 2.045 0.268 0.111 1.423 RESID 688 (C): 1.168 -0.576 0.369 1.841 3.519 -1.527 RESID 689 (V): -8.211 0.023 -0.018 -1.250 -1.257 -0.493 RESID 690 (N): -1.515 -0.130 -0.192 -0.485 0.011 0.013 RESID 691 (Y): -2.026 -0.241 0.893 -0.444 -1.139 0.343 RESID 692 (D): 8.237 -0.374 0.725 -0.098 -1.984 0.380 RESID 693 (E): 9.257 -0.168 -1.317 -0.024 -0.113 0.139 RESID 694 (K): -1.471 0.075 -1.226 -1.503 -0.446 0.447 RESID 695 (N): 0.862 0.008 -1.083 -1.171 -0.117 -0.185 RESID 696 (L): 0.139 -0.047 0.246 0.093 0.259 0.430 RESID 697 (K): -1.200 0.032 -0.678 -1.824 -0.599 0.513 RESID 698 (I): 4.127 -0.285 -0.864 0.620 -0.233 0.278 RESID 699 (K): 1.259 0.077 ----- -0.952 1.420 -0.022 RESID 700 (P): ----- 0.108 -0.233 -0.367 0.801 ----- RESID 701 (F): 5.827 -0.109 -1.341 2.262 -1.901 0.884 RESID 702 (Y): 2.646 0.309 -1.569 -1.956 -1.064 -1.058 RESID 703 (C): 5.098 -0.635 ----- 1.604 1.227 0.739 RESID 704 (P): ----- -0.147 1.031 0.291 0.365 ----- RESID 705 (H): -0.939 -0.073 0.804 -0.420 -0.155 -0.666 RESID 706 (C): 6.145 -0.343 0.119 1.681 3.073 0.520 RESID 707 (L): -1.770 -0.193 0.020 -0.803 0.366 0.773 RESID 708 (V): -0.936 -0.318 -0.660 -0.836 0.401 -0.631 RESID 709 (A): 0.674 0.164 -0.612 -1.774 0.033 -0.074 RESID 710 (M): 0.873 -0.040 -1.144 -1.364 0.584 0.081 RESID 711 (E): 2.859 -0.001 ----- -0.004 0.039 0.284 RESID 712 (P): ----- -0.125 -0.190 0.082 0.228 ----- RESID 713 (V): -0.611 -0.192 0.913 -0.626 0.262 -0.026 RESID 714 (S): 0.136 -0.111 1.162 0.378 -1.411 0.292 RESID 715 (T): -1.115 -0.293 -0.580 -0.468 -0.039 -0.213 DATA CS_STAT_INFO N RMS: 3.526 ppm Count: 59 Average Difference: -0.956 +/- 3.424 ppm DATA CS_STAT_INFO HA RMS: 0.334 ppm Count: 64 Average Difference: 0.097 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.192 ppm Count: 59 Average Difference: 0.221 +/- 1.181 ppm DATA CS_STAT_INFO CA RMS: 1.206 ppm Count: 63 Average Difference: 0.010 +/- 1.215 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 62 Average Difference: -0.464 +/- 1.634 ppm DATA CS_STAT_INFO HN RMS: 0.590 ppm Count: 59 Average Difference: -0.066 +/- 0.591 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 125.886 -5.819 RESID 653 (N): HA 4.588 4.588 4.899 -0.311 RESID 653 (N): C 175.383 175.383 174.384 0.999 RESID 653 (N): CA 53.194 53.194 53.757 -0.563 RESID 653 (N): CB 38.813 38.813 38.487 0.326 RESID 653 (N): H 8.357 8.357 8.721 -0.364 RESID 654 (T): N 113.812 113.812 114.255 -0.443 RESID 654 (T): HA 4.260 4.260 4.748 -0.488 RESID 654 (T): C 174.825 174.825 174.115 0.710 RESID 654 (T): CA 61.806 61.806 61.340 0.466 RESID 654 (T): CB 69.645 69.645 71.032 -1.387 RESID 654 (T): H 8.040 8.040 7.866 0.174 RESID 655 (S): N 117.231 117.231 116.439 0.792 RESID 655 (S): HA 4.367 4.367 4.455 -0.088 RESID 655 (S): C 174.218 174.218 174.033 0.185 RESID 655 (S): CA 58.681 58.681 58.436 0.245 RESID 655 (S): CB 63.586 63.586 63.517 0.069 RESID 655 (S): H 8.277 8.277 8.508 -0.231 RESID 656 (D): N 121.799 121.799 121.901 -0.102 RESID 656 (D): HA 4.531 4.531 4.240 0.291 RESID 656 (D): C 175.250 175.250 175.626 -0.376 RESID 656 (D): CA 54.385 54.385 54.779 -0.394 RESID 656 (D): CB 41.069 41.069 40.385 0.684 RESID 656 (D): H 8.197 8.197 8.003 0.194 RESID 657 (Y): N 122.165 122.165 114.949 7.216 RESID 657 (Y): HA 4.446 4.446 3.989 0.457 RESID 657 (Y): C 174.607 174.607 174.695 -0.088 RESID 657 (Y): CA 58.688 58.688 58.396 0.292 RESID 657 (Y): CB 39.025 39.025 36.288 2.737 RESID 657 (Y): H 8.023 8.023 8.146 -0.123 RESID 658 (R): N 128.309 128.309 122.255 6.054 RESID 658 (R): HA 4.377 4.377 4.051 0.326 RESID 658 (R): C 172.871 172.871 174.964 -2.093 RESID 658 (R): CA 55.440 55.440 55.591 -0.151 RESID 658 (R): CB 32.262 32.262 28.995 3.267 RESID 658 (R): H 8.637 8.637 7.455 1.182 RESID 659 (F): N 125.304 125.304 123.985 1.319 RESID 659 (F): HA 4.925 4.925 4.628 0.297 RESID 659 (F): C 174.558 174.558 174.441 0.117 RESID 659 (F): CA 56.471 56.471 54.554 1.917 RESID 659 (F): CB 41.719 41.719 37.772 3.947 RESID 659 (F): H 8.551 8.551 7.406 1.145 RESID 660 (E): N 128.804 128.804 123.850 4.954 RESID 660 (E): HA 3.954 3.954 4.538 -0.584 RESID 660 (E): C 172.361 172.361 174.732 -2.371 RESID 660 (E): CA 56.471 56.471 54.919 1.552 RESID 660 (E): CB 31.644 31.644 33.465 -1.821 RESID 660 (E): H 7.833 7.833 8.261 -0.428 RESID 661 (C): N 127.001 127.001 124.000 3.001 RESID 661 (C): HA 4.358 4.358 4.759 -0.401 RESID 661 (C): C 176.221 176.221 177.446 -1.225 RESID 661 (C): CA 59.045 59.045 58.666 0.379 RESID 661 (C): CB 30.839 30.839 27.637 3.202 RESID 661 (C): H 8.356 8.356 8.741 -0.385 RESID 662 (I): N 127.765 127.765 124.412 3.353 RESID 662 (I): HA 4.128 4.128 3.783 0.345 RESID 662 (I): C 176.439 176.439 176.525 -0.086 RESID 662 (I): CA 63.306 63.306 63.748 -0.442 RESID 662 (I): CB 38.462 38.462 36.952 1.510 RESID 662 (I): H 8.075 8.075 8.596 -0.521 RESID 663 (C): N 120.000 120.000 117.709 2.291 RESID 663 (C): HA 4.538 4.538 4.659 -0.121 RESID 663 (C): C 177.046 177.046 176.399 0.647 RESID 663 (C): CA 58.892 58.892 59.204 -0.312 RESID 663 (C): CB 30.994 30.994 28.131 2.864 RESID 663 (C): H 7.661 7.661 8.303 -0.642 RESID 664 (G): N 110.372 110.372 112.127 -1.755 RESID 664 (G): C 173.818 173.818 174.723 -0.905 RESID 664 (G): CA 45.859 45.859 45.264 0.595 RESID 664 (G): H 7.855 7.855 8.311 -0.456 RESID 665 (E): N 122.002 122.002 120.113 1.889 RESID 665 (E): HA 4.353 4.353 4.302 0.051 RESID 665 (E): C 175.990 175.990 176.929 -0.939 RESID 665 (E): CA 56.286 56.286 58.194 -1.909 RESID 665 (E): CB 31.276 31.276 30.584 0.692 RESID 665 (E): H 8.276 8.276 8.157 0.119 RESID 666 (L): N 122.355 122.355 116.722 5.633 RESID 666 (L): HA 4.349 4.349 4.578 -0.229 RESID 666 (L): C 176.816 176.816 174.672 2.144 RESID 666 (L): CA 54.595 54.595 54.066 0.529 RESID 666 (L): CB 42.549 42.549 44.971 -2.422 RESID 666 (L): H 8.341 8.341 8.097 0.244 RESID 667 (D): N 121.075 121.075 119.204 1.871 RESID 667 (D): HA 4.046 4.046 4.711 -0.665 RESID 667 (D): C 175.432 175.432 174.424 1.008 RESID 667 (D): CA 54.172 54.172 54.033 0.139 RESID 667 (D): CB 41.069 41.069 41.462 -0.394 RESID 667 (D): H 8.325 8.325 8.460 -0.135 RESID 668 (Q): N 121.978 121.978 119.221 2.757 RESID 668 (Q): HA 4.197 4.197 4.562 -0.365 RESID 668 (Q): C 175.420 175.420 175.391 0.029 RESID 668 (Q): CA 55.225 55.225 53.957 1.268 RESID 668 (Q): CB 30.149 30.149 32.447 -2.298 RESID 668 (Q): H 8.083 8.083 8.428 -0.345 RESID 669 (I): N 120.079 120.079 124.598 -4.519 RESID 669 (I): HA 3.878 3.878 4.074 -0.196 RESID 669 (I): C 175.347 175.347 175.417 -0.070 RESID 669 (I): CA 61.499 61.499 62.292 -0.793 RESID 669 (I): CB 37.123 37.123 36.345 0.778 RESID 669 (I): H 8.155 8.155 8.719 -0.564 RESID 670 (D): N 123.410 123.410 126.615 -3.205 RESID 670 (D): HA 4.426 4.426 4.657 -0.231 RESID 670 (D): C 176.124 176.124 177.343 -1.219 RESID 670 (D): CA 53.609 53.609 54.760 -1.151 RESID 670 (D): CB 41.139 41.139 41.766 -0.627 RESID 670 (D): H 7.992 7.992 8.279 -0.287 RESID 671 (R): N 118.285 118.285 120.188 -1.903 RESID 671 (R): HA 4.169 4.169 4.520 -0.351 RESID 671 (R): C 176.476 176.476 176.857 -0.381 RESID 671 (R): CA 56.038 56.038 56.613 -0.575 RESID 671 (R): CB 29.552 29.552 31.181 -1.629 RESID 671 (R): H 8.274 8.274 8.550 -0.276 RESID 672 (K): N 122.196 122.196 119.279 2.917 RESID 672 (K): HA 4.486 4.486 4.754 -0.268 RESID 672 (K): CA 54.947 54.947 52.295 2.652 RESID 672 (K): CB 32.262 32.262 32.896 -0.634 RESID 672 (K): H 8.060 8.060 8.127 -0.067 RESID 673 (P): HA 4.398 4.398 4.455 -0.057 RESID 673 (P): C 177.204 177.204 175.469 1.735 RESID 673 (P): CA 63.964 63.964 62.775 1.189 RESID 673 (P): CB 32.538 32.538 32.600 -0.062 RESID 674 (R): N 123.076 123.076 119.331 3.745 RESID 674 (R): HA 5.488 5.488 4.847 0.641 RESID 674 (R): C 174.473 174.473 175.090 -0.617 RESID 674 (R): CA 54.984 54.984 54.709 0.275 RESID 674 (R): CB 35.552 35.552 32.737 2.815 RESID 674 (R): H 8.982 8.982 8.328 0.654 RESID 675 (V): N 116.941 116.941 120.439 -3.498 RESID 675 (V): HA 4.450 4.450 3.927 0.523 RESID 675 (V): C 171.342 171.342 175.020 -3.678 RESID 675 (V): CA 59.526 59.526 60.845 -1.319 RESID 675 (V): CB 35.310 35.310 32.808 2.502 RESID 675 (V): H 9.109 9.109 8.643 0.466 RESID 676 (Q): N 126.293 126.293 124.705 1.588 RESID 676 (Q): HA 4.053 4.053 4.800 -0.747 RESID 676 (Q): C 174.910 174.910 175.325 -0.415 RESID 676 (Q): CA 53.209 53.209 54.251 -1.042 RESID 676 (Q): CB 29.100 29.100 27.271 1.829 RESID 676 (Q): H 7.755 7.755 8.528 -0.773 RESID 677 (C): N 128.217 128.217 126.208 2.009 RESID 677 (C): HA 4.073 4.073 4.658 -0.585 RESID 677 (C): C 177.471 177.471 177.019 0.452 RESID 677 (C): CA 59.449 59.449 58.757 0.692 RESID 677 (C): CB 30.727 30.727 25.701 5.026 RESID 677 (C): H 8.366 8.366 8.682 -0.316 RESID 678 (L): N 131.279 131.279 124.960 6.319 RESID 678 (L): HA 3.838 3.838 3.747 0.091 RESID 678 (L): C 176.718 176.718 177.196 -0.478 RESID 678 (L): CA 56.849 56.849 57.402 -0.553 RESID 678 (L): CB 42.054 42.054 41.373 0.681 RESID 678 (L): H 8.304 8.304 8.055 0.249 RESID 679 (K): N 120.707 120.707 117.904 2.803 RESID 679 (K): HA 4.335 4.335 4.183 0.152 RESID 679 (K): C 176.160 176.160 177.432 -1.272 RESID 679 (K): CA 57.986 57.986 58.174 -0.188 RESID 679 (K): CB 33.037 33.037 32.882 0.155 RESID 679 (K): H 8.752 8.752 8.135 0.617 RESID 680 (C): N 118.211 118.211 113.179 5.032 RESID 680 (C): HA 4.466 4.466 4.882 -0.416 RESID 680 (C): C 176.306 176.306 174.732 1.574 RESID 680 (C): CA 59.174 59.174 58.000 1.174 RESID 680 (C): CB 31.346 31.346 28.703 2.643 RESID 680 (C): H 8.230 8.230 7.711 0.519 RESID 681 (H): N 113.392 113.392 118.816 -5.424 RESID 681 (H): HA 4.204 4.204 4.182 0.022 RESID 681 (H): C 173.478 173.478 173.015 0.463 RESID 681 (H): CA 56.990 56.990 56.880 0.110 RESID 681 (H): CB 26.556 26.556 27.192 -0.636 RESID 681 (H): H 7.149 7.149 8.343 -1.194 RESID 682 (L): N 124.066 124.066 121.369 2.697 RESID 682 (L): HA 4.295 4.295 4.363 -0.068 RESID 682 (L): C 176.670 176.670 175.028 1.642 RESID 682 (L): CA 56.227 56.227 52.770 3.457 RESID 682 (L): CB 44.035 44.035 43.138 0.897 RESID 682 (L): H 8.172 8.172 7.331 0.841 RESID 683 (W): N 124.208 124.208 125.916 -1.708 RESID 683 (W): HA 5.091 5.091 4.756 0.335 RESID 683 (W): C 174.133 174.133 175.394 -1.261 RESID 683 (W): CA 56.723 56.723 55.781 0.943 RESID 683 (W): CB 31.814 31.814 30.637 1.177 RESID 683 (W): H 8.666 8.666 8.383 0.283 RESID 684 (Q): N 114.943 114.943 119.828 -4.885 RESID 684 (Q): HA 3.965 3.965 4.689 -0.724 RESID 684 (Q): C 176.002 176.002 174.396 1.606 RESID 684 (Q): CA 54.595 54.595 54.806 -0.211 RESID 684 (Q): CB 32.755 32.755 33.962 -1.207 RESID 684 (Q): H 8.655 8.655 8.873 -0.218 RESID 685 (H): N 121.485 121.485 120.463 1.022 RESID 685 (H): HA 5.011 5.011 4.676 0.335 RESID 685 (H): C 175.990 175.990 175.853 0.137 RESID 685 (H): CA 58.024 58.024 57.173 0.850 RESID 685 (H): CB 31.454 31.454 30.739 0.715 RESID 685 (H): H 9.487 9.487 8.265 1.222 RESID 686 (A): N 125.728 125.728 128.776 -3.048 RESID 686 (A): HA 3.702 3.702 4.145 -0.443 RESID 686 (A): C 179.000 179.000 178.975 0.025 RESID 686 (A): CA 55.158 55.158 56.017 -0.860 RESID 686 (A): CB 17.858 17.858 19.140 -1.282 RESID 686 (A): H 8.436 8.436 8.537 -0.101 RESID 687 (K): N 116.216 116.216 117.801 -1.585 RESID 687 (K): HA 4.124 4.124 4.320 -0.196 RESID 687 (K): C 180.129 180.129 178.450 1.679 RESID 687 (K): CA 58.681 58.681 58.358 0.323 RESID 687 (K): CB 32.262 32.262 31.870 0.392 RESID 687 (K): H 9.407 9.407 8.499 0.908 RESID 688 (C): N 117.136 117.136 115.356 1.780 RESID 688 (C): HA 3.929 3.929 4.416 -0.487 RESID 688 (C): C 176.439 176.439 176.088 0.351 RESID 688 (C): CA 62.584 62.584 60.816 1.768 RESID 688 (C): CB 30.149 30.149 26.387 3.762 RESID 688 (C): H 6.702 6.702 8.316 -1.614 RESID 689 (V): N 106.705 106.705 116.542 -9.837 RESID 689 (V): HA 4.414 4.414 4.547 -0.133 RESID 689 (V): C 175.007 175.007 175.479 -0.472 RESID 689 (V): CA 60.160 60.160 61.192 -1.032 RESID 689 (V): CB 30.924 30.924 31.939 -1.015 RESID 689 (V): H 6.932 6.932 7.552 -0.620 RESID 690 (N): N 117.807 117.807 115.634 2.173 RESID 690 (N): HA 4.266 4.266 4.368 -0.102 RESID 690 (N): C 173.405 173.405 174.879 -1.474 RESID 690 (N): CA 54.147 54.147 54.846 -0.699 RESID 690 (N): CB 37.094 37.094 36.974 0.120 RESID 690 (N): H 7.770 7.770 7.758 0.012 RESID 691 (Y): N 120.010 120.010 120.286 -0.276 RESID 691 (Y): HA 4.440 4.440 4.538 -0.098 RESID 691 (Y): C 174.073 174.073 173.868 0.205 RESID 691 (Y): CA 57.695 57.695 58.602 -0.907 RESID 691 (Y): CB 40.575 40.575 40.958 -0.383 RESID 691 (Y): H 8.271 8.271 8.072 0.199 RESID 692 (D): N 126.612 126.612 118.492 8.120 RESID 692 (D): HA 4.365 4.365 4.728 -0.363 RESID 692 (D): C 175.663 175.663 175.072 0.591 RESID 692 (D): CA 52.834 52.834 52.552 0.282 RESID 692 (D): CB 41.374 41.374 43.450 -2.076 RESID 692 (D): H 7.799 7.799 7.365 0.434 RESID 693 (E): N 125.198 125.198 115.979 9.219 RESID 693 (E): HA 3.924 3.924 4.094 -0.170 RESID 693 (E): C 177.119 177.119 178.191 -1.072 RESID 693 (E): CA 58.188 58.188 58.676 -0.488 RESID 693 (E): CB 29.097 29.097 29.380 -0.283 RESID 693 (E): H 8.792 8.792 8.616 0.176 RESID 694 (K): N 120.048 120.048 120.401 -0.353 RESID 694 (K): HA 4.070 4.070 3.968 0.102 RESID 694 (K): C 177.168 177.168 178.636 -1.468 RESID 694 (K): CA 57.554 57.554 59.132 -1.578 RESID 694 (K): CB 31.487 31.487 31.980 -0.493 RESID 694 (K): H 8.294 8.294 7.883 0.411 RESID 695 (N): N 117.271 117.271 115.466 1.805 RESID 695 (N): HA 4.610 4.610 4.623 -0.013 RESID 695 (N): C 175.517 175.517 176.653 -1.136 RESID 695 (N): CA 52.975 52.975 54.041 -1.066 RESID 695 (N): CB 38.673 38.673 38.639 0.034 RESID 695 (N): H 7.809 7.809 8.002 -0.193 RESID 696 (L): N 122.015 122.015 121.576 0.439 RESID 696 (L): HA 4.208 4.208 4.327 -0.119 RESID 696 (L): C 177.823 177.823 177.454 0.369 RESID 696 (L): CA 57.202 57.202 57.533 -0.331 RESID 696 (L): CB 42.125 42.125 42.149 -0.024 RESID 696 (L): H 7.764 7.764 7.777 -0.013 RESID 697 (K): N 116.437 116.437 116.740 -0.303 RESID 697 (K): HA 4.137 4.137 4.201 -0.064 RESID 697 (K): C 176.536 176.536 176.486 0.050 RESID 697 (K): CA 56.957 56.957 58.029 -1.071 RESID 697 (K): CB 32.051 32.051 32.249 -0.198 RESID 697 (K): H 8.277 8.277 7.712 0.565 RESID 698 (I): N 117.807 117.807 113.491 4.316 RESID 698 (I): HA 4.067 4.067 4.357 -0.290 RESID 698 (I): C 175.700 175.700 176.333 -0.633 RESID 698 (I): CA 61.827 61.827 61.187 0.640 RESID 698 (I): CB 39.166 39.166 39.502 -0.336 RESID 698 (I): H 7.650 7.650 7.403 0.247 RESID 699 (K): N 123.286 123.286 122.036 1.250 RESID 699 (K): HA 4.755 4.755 4.705 0.050 RESID 699 (K): CA 53.397 53.397 54.209 -0.812 RESID 699 (K): CB 33.601 33.601 32.226 1.375 RESID 699 (K): H 8.121 8.121 8.107 0.014 RESID 700 (P): HA 4.250 4.250 3.949 0.301 RESID 700 (P): C 175.213 175.213 175.407 -0.194 RESID 700 (P): CA 62.800 62.800 63.172 -0.372 RESID 700 (P): CB 32.722 32.722 31.889 0.833 RESID 701 (F): N 122.959 122.959 115.812 7.147 RESID 701 (F): HA 4.247 4.247 4.417 -0.170 RESID 701 (F): C 171.657 171.657 172.764 -1.107 RESID 701 (F): CA 58.140 58.140 55.597 2.543 RESID 701 (F): CB 39.448 39.448 41.513 -2.065 RESID 701 (F): H 8.042 8.042 6.956 1.086 RESID 702 (Y): N 123.854 123.854 121.060 2.794 RESID 702 (Y): HA 5.030 5.030 4.765 0.265 RESID 702 (Y): C 173.915 173.915 175.218 -1.303 RESID 702 (Y): CA 54.806 54.806 56.645 -1.839 RESID 702 (Y): CB 41.069 41.069 42.159 -1.090 RESID 702 (Y): H 6.754 6.754 7.885 -1.131 RESID 703 (C): N 124.963 124.963 119.739 5.224 RESID 703 (C): HA 4.253 4.253 4.948 -0.695 RESID 703 (C): CA 57.300 57.300 55.309 1.991 RESID 703 (C): CB 28.951 28.951 27.962 0.989 RESID 703 (C): H 9.298 9.298 8.502 0.796 RESID 704 (P): HA 4.047 4.047 4.156 -0.109 RESID 704 (P): C 178.818 178.818 178.204 0.614 RESID 704 (P): CA 65.651 65.651 65.418 0.233 RESID 704 (P): CB 31.991 31.991 31.695 0.296 RESID 705 (H): N 115.532 115.532 117.518 -1.986 RESID 705 (H): HA 4.282 4.282 4.256 0.026 RESID 705 (H): C 177.689 177.689 177.274 0.415 RESID 705 (H): CA 58.646 58.646 59.676 -1.030 RESID 705 (H): CB 29.726 29.726 29.916 -0.190 RESID 705 (H): H 7.843 7.843 8.561 -0.718 RESID 706 (C): N 124.314 124.314 118.057 6.257 RESID 706 (C): HA 3.771 3.771 4.230 -0.459 RESID 706 (C): C 177.204 177.204 177.086 0.118 RESID 706 (C): CA 64.247 64.247 62.752 1.495 RESID 706 (C): CB 29.443 29.443 26.131 3.312 RESID 706 (C): H 8.442 8.442 7.973 0.469 RESID 707 (L): N 119.208 119.208 121.130 -1.922 RESID 707 (L): HA 3.750 3.750 3.901 -0.151 RESID 707 (L): C 178.903 178.903 178.953 -0.050 RESID 707 (L): CA 57.202 57.202 58.090 -0.888 RESID 707 (L): CB 41.983 41.983 41.410 0.573 RESID 707 (L): H 8.162 8.162 7.432 0.730 RESID 708 (V): N 116.959 116.959 117.558 -0.599 RESID 708 (V): HA 3.749 3.749 3.765 -0.017 RESID 708 (V): C 176.876 176.876 177.322 -0.446 RESID 708 (V): CA 64.077 64.077 64.909 -0.832 RESID 708 (V): CB 31.984 31.984 31.186 0.797 RESID 708 (V): H 7.161 7.161 8.017 -0.856 RESID 709 (A): N 122.758 122.758 120.312 2.446 RESID 709 (A): HA 4.113 4.113 4.162 -0.049 RESID 709 (A): C 177.859 177.859 178.815 -0.956 RESID 709 (A): CA 52.693 52.693 54.055 -1.362 RESID 709 (A): CB 18.736 18.736 19.199 -0.463 RESID 709 (A): H 7.408 7.408 7.565 -0.157 RESID 710 (M): N 117.242 117.242 116.987 0.255 RESID 710 (M): HA 4.197 4.197 4.331 -0.134 RESID 710 (M): C 175.832 175.832 177.228 -1.396 RESID 710 (M): CA 55.557 55.557 57.239 -1.682 RESID 710 (M): CB 33.440 33.440 33.339 0.101 RESID 710 (M): H 7.586 7.586 7.705 -0.119 RESID 711 (E): N 122.546 122.546 119.839 2.707 RESID 711 (E): HA 4.387 4.387 4.436 -0.049 RESID 711 (E): CA 54.384 54.384 54.555 -0.171 RESID 711 (E): CB 29.444 29.444 29.623 -0.179 RESID 711 (E): H 7.828 7.828 7.589 0.239 RESID 712 (P): HA 4.332 4.332 4.459 -0.127 RESID 712 (P): C 176.876 176.876 176.633 0.243 RESID 712 (P): CA 62.994 62.994 62.653 0.341 RESID 712 (P): CB 31.922 31.922 32.337 -0.415 RESID 713 (V): N 120.328 120.328 118.486 1.842 RESID 713 (V): HA 3.993 3.993 4.107 -0.114 RESID 713 (V): C 176.257 176.257 175.528 0.729 RESID 713 (V): CA 62.133 62.133 62.859 -0.726 RESID 713 (V): CB 32.615 32.615 30.614 2.001 RESID 713 (V): H 8.157 8.157 8.189 -0.032 RESID 714 (S): N 119.503 119.503 121.269 -1.766 RESID 714 (S): HA 4.440 4.440 4.672 -0.232 RESID 714 (S): C 174.619 174.619 174.164 0.455 RESID 714 (S): CA 57.976 57.976 58.222 -0.246 RESID 714 (S): CB 63.816 63.816 64.898 -1.082 RESID 714 (S): H 8.368 8.368 8.021 0.347 RESID 715 (T): N 116.281 116.281 122.164 -5.883 RESID 715 (T): HA 4.261 4.261 4.500 -0.239 RESID 715 (T): C 173.559 173.559 174.439 -0.880 RESID 715 (T): CA 61.499 61.499 62.614 -1.115 RESID 715 (T): CB 69.476 69.476 68.969 0.507 RESID 715 (T): H 8.141 8.141 8.379 -0.238 N HA C CA CB H RESID 654 (T): -0.443 -0.488 0.710 0.466 -1.387 0.174 RESID 655 (S): 0.792 -0.088 0.185 0.245 0.069 -0.231 RESID 656 (D): -0.102 0.291 -0.376 -0.394 0.684 0.194 RESID 657 (Y): 7.216 0.457 -0.088 0.292 2.737 -0.123 RESID 658 (R): 6.054 0.326 -2.093 -0.151 3.267 1.182 RESID 659 (F): 1.319 0.297 0.117 1.917 3.947 1.145 RESID 660 (E): 4.954 -0.584 -2.371 1.552 -1.821 -0.428 RESID 661 (C): 3.001 -0.401 -1.225 0.379 3.202 -0.385 RESID 662 (I): 3.353 0.345 -0.086 -0.442 1.510 -0.521 RESID 663 (C): 2.291 -0.121 0.647 -0.312 2.864 -0.642 RESID 664 (G): -1.755 ----- -0.905 0.595 ----- -0.456 RESID 665 (E): 1.889 0.051 -0.939 -1.909 0.692 0.119 RESID 666 (L): 5.633 -0.229 2.144 0.529 -2.422 0.244 RESID 667 (D): 1.871 -0.665 1.008 0.139 -0.394 -0.135 RESID 668 (Q): 2.757 -0.365 0.029 1.268 -2.298 -0.345 RESID 669 (I): -4.519 -0.196 -0.070 -0.793 0.778 -0.564 RESID 670 (D): -3.205 -0.231 -1.219 -1.151 -0.627 -0.287 RESID 671 (R): -1.903 -0.351 -0.381 -0.575 -1.629 -0.276 RESID 672 (K): 2.917 -0.268 ----- 2.652 -0.634 -0.067 RESID 673 (P): ----- -0.057 1.735 1.189 -0.062 ----- RESID 674 (R): 3.745 0.641 -0.617 0.275 2.815 0.654 RESID 675 (V): -3.498 0.523 -3.678 -1.319 2.502 0.466 RESID 676 (Q): 1.588 -0.747 -0.415 -1.042 1.829 -0.773 RESID 677 (C): 2.009 -0.585 0.452 0.692 5.026 -0.316 RESID 678 (L): 6.319 0.091 -0.478 -0.553 0.681 0.249 RESID 679 (K): 2.803 0.152 -1.272 -0.188 0.155 0.617 RESID 680 (C): 5.032 -0.416 1.574 1.174 2.643 0.519 RESID 681 (H): -5.424 0.022 0.463 0.110 -0.636 -1.194 RESID 682 (L): 2.697 -0.068 1.642 3.457 0.897 0.841 RESID 683 (W): -1.708 0.335 -1.261 0.943 1.177 0.283 RESID 684 (Q): -4.885 -0.724 1.606 -0.211 -1.207 -0.218 RESID 685 (H): 1.022 0.335 0.137 0.850 0.715 1.222 RESID 686 (A): -3.048 -0.443 0.025 -0.860 -1.282 -0.101 RESID 687 (K): -1.585 -0.196 1.679 0.323 0.392 0.908 RESID 688 (C): 1.780 -0.487 0.351 1.768 3.762 -1.614 RESID 689 (V): -9.837 -0.133 -0.472 -1.032 -1.015 -0.620 RESID 690 (N): 2.173 -0.102 -1.474 -0.699 0.120 0.012 RESID 691 (Y): -0.276 -0.098 0.205 -0.907 -0.383 0.199 RESID 692 (D): 8.120 -0.363 0.591 0.282 -2.076 0.434 RESID 693 (E): 9.219 -0.170 -1.072 -0.488 -0.283 0.176 RESID 694 (K): -0.353 0.102 -1.468 -1.578 -0.493 0.411 RESID 695 (N): 1.805 -0.013 -1.136 -1.066 0.034 -0.193 RESID 696 (L): 0.439 -0.119 0.369 -0.331 -0.024 -0.013 RESID 697 (K): -0.303 -0.064 0.050 -1.071 -0.198 0.565 RESID 698 (I): 4.316 -0.290 -0.633 0.640 -0.336 0.247 RESID 699 (K): 1.250 0.050 ----- -0.812 1.375 0.014 RESID 700 (P): ----- 0.301 -0.194 -0.372 0.833 ----- RESID 701 (F): 7.147 -0.170 -1.107 2.543 -2.065 1.086 RESID 702 (Y): 2.794 0.265 -1.303 -1.839 -1.090 -1.131 RESID 703 (C): 5.224 -0.695 ----- 1.991 0.989 0.796 RESID 704 (P): ----- -0.109 0.614 0.233 0.296 ----- RESID 705 (H): -1.986 0.026 0.415 -1.030 -0.190 -0.718 RESID 706 (C): 6.257 -0.459 0.118 1.495 3.312 0.469 RESID 707 (L): -1.922 -0.151 -0.050 -0.888 0.573 0.730 RESID 708 (V): -0.599 -0.017 -0.446 -0.832 0.797 -0.856 RESID 709 (A): 2.446 -0.049 -0.956 -1.362 -0.463 -0.157 RESID 710 (M): 0.255 -0.134 -1.396 -1.682 0.101 -0.119 RESID 711 (E): 2.707 -0.049 ----- -0.171 -0.179 0.239 RESID 712 (P): ----- -0.127 0.243 0.341 -0.415 ----- RESID 713 (V): 1.842 -0.114 0.729 -0.726 2.001 -0.032 RESID 714 (S): -1.766 -0.232 0.455 -0.246 -1.082 0.347 RESID 715 (T): -5.883 -0.239 -0.880 -1.115 0.507 -0.238 DATA CS_STAT_INFO N RMS: 3.943 ppm Count: 59 Average Difference: -1.122 +/- 3.812 ppm DATA CS_STAT_INFO HA RMS: 0.327 ppm Count: 64 Average Difference: 0.116 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 1.092 ppm Count: 59 Average Difference: 0.183 +/- 1.086 ppm DATA CS_STAT_INFO CA RMS: 1.132 ppm Count: 63 Average Difference: 0.006 +/- 1.141 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 62 Average Difference: -0.466 +/- 1.651 ppm DATA CS_STAT_INFO HN RMS: 0.593 ppm Count: 59 Average Difference: -0.024 +/- 0.597 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 122.278 -2.211 RESID 653 (N): HA 4.588 4.588 5.002 -0.414 RESID 653 (N): C 175.383 175.383 175.697 -0.314 RESID 653 (N): CA 53.194 53.194 53.145 0.049 RESID 653 (N): CB 38.813 38.813 38.719 0.094 RESID 653 (N): H 8.357 8.357 8.651 -0.294 RESID 654 (T): N 113.812 113.812 114.069 -0.257 RESID 654 (T): HA 4.260 4.260 4.248 0.012 RESID 654 (T): C 174.825 174.825 174.700 0.125 RESID 654 (T): CA 61.806 61.806 63.200 -1.394 RESID 654 (T): CB 69.645 69.645 69.392 0.253 RESID 654 (T): H 8.040 8.040 8.702 -0.662 RESID 655 (S): N 117.231 117.231 116.469 0.762 RESID 655 (S): HA 4.367 4.367 4.533 -0.166 RESID 655 (S): C 174.218 174.218 172.379 1.839 RESID 655 (S): CA 58.681 58.681 57.100 1.581 RESID 655 (S): CB 63.586 63.586 65.379 -1.793 RESID 655 (S): H 8.277 8.277 7.744 0.533 RESID 656 (D): N 121.799 121.799 120.143 1.656 RESID 656 (D): HA 4.531 4.531 4.633 -0.102 RESID 656 (D): C 175.250 175.250 174.533 0.717 RESID 656 (D): CA 54.385 54.385 52.969 1.416 RESID 656 (D): CB 41.069 41.069 42.192 -1.123 RESID 656 (D): H 8.197 8.197 8.254 -0.057 RESID 657 (Y): N 122.165 122.165 117.833 4.332 RESID 657 (Y): HA 4.446 4.446 4.634 -0.188 RESID 657 (Y): C 174.607 174.607 175.396 -0.789 RESID 657 (Y): CA 58.688 58.688 57.346 1.342 RESID 657 (Y): CB 39.025 39.025 40.585 -1.560 RESID 657 (Y): H 8.023 8.023 8.487 -0.464 RESID 658 (R): N 128.309 128.309 123.423 4.886 RESID 658 (R): HA 4.377 4.377 4.227 0.150 RESID 658 (R): C 172.871 172.871 174.959 -2.088 RESID 658 (R): CA 55.440 55.440 55.117 0.323 RESID 658 (R): CB 32.262 32.262 29.154 3.108 RESID 658 (R): H 8.637 8.637 8.647 -0.010 RESID 659 (F): N 125.304 125.304 117.376 7.928 RESID 659 (F): HA 4.925 4.925 4.684 0.241 RESID 659 (F): C 174.558 174.558 174.602 -0.044 RESID 659 (F): CA 56.471 56.471 54.539 1.932 RESID 659 (F): CB 41.719 41.719 38.617 3.102 RESID 659 (F): H 8.551 8.551 7.676 0.875 RESID 660 (E): N 128.804 128.804 119.558 9.246 RESID 660 (E): HA 3.954 3.954 4.656 -0.702 RESID 660 (E): C 172.361 172.361 176.279 -3.918 RESID 660 (E): CA 56.471 56.471 55.218 1.253 RESID 660 (E): CB 31.644 31.644 30.212 1.432 RESID 660 (E): H 7.833 7.833 7.921 -0.088 RESID 661 (C): N 127.001 127.001 121.289 5.712 RESID 661 (C): HA 4.358 4.358 4.496 -0.138 RESID 661 (C): C 176.221 176.221 177.687 -1.466 RESID 661 (C): CA 59.045 59.045 59.052 -0.007 RESID 661 (C): CB 30.839 30.839 27.995 2.844 RESID 661 (C): H 8.356 8.356 8.696 -0.340 RESID 662 (I): N 127.765 127.765 124.743 3.022 RESID 662 (I): HA 4.128 4.128 3.910 0.218 RESID 662 (I): C 176.439 176.439 176.362 0.077 RESID 662 (I): CA 63.306 63.306 63.557 -0.251 RESID 662 (I): CB 38.462 38.462 37.066 1.397 RESID 662 (I): H 8.075 8.075 8.706 -0.631 RESID 663 (C): N 120.000 120.000 115.333 4.667 RESID 663 (C): HA 4.538 4.538 4.750 -0.212 RESID 663 (C): C 177.046 177.046 176.425 0.621 RESID 663 (C): CA 58.892 58.892 58.042 0.850 RESID 663 (C): CB 30.994 30.994 28.313 2.681 RESID 663 (C): H 7.661 7.661 8.052 -0.391 RESID 664 (G): N 110.372 110.372 111.227 -0.855 RESID 664 (G): C 173.818 173.818 175.403 -1.585 RESID 664 (G): CA 45.859 45.859 46.386 -0.527 RESID 664 (G): H 7.855 7.855 8.122 -0.267 RESID 665 (E): N 122.002 122.002 119.796 2.206 RESID 665 (E): HA 4.353 4.353 4.325 0.028 RESID 665 (E): C 175.990 175.990 176.513 -0.523 RESID 665 (E): CA 56.286 56.286 57.805 -1.519 RESID 665 (E): CB 31.276 31.276 30.659 0.617 RESID 665 (E): H 8.276 8.276 7.944 0.332 RESID 666 (L): N 122.355 122.355 117.165 5.190 RESID 666 (L): HA 4.349 4.349 4.650 -0.301 RESID 666 (L): C 176.816 176.816 174.893 1.923 RESID 666 (L): CA 54.595 54.595 53.659 0.936 RESID 666 (L): CB 42.549 42.549 45.011 -2.462 RESID 666 (L): H 8.341 8.341 8.276 0.065 RESID 667 (D): N 121.075 121.075 117.316 3.759 RESID 667 (D): HA 4.046 4.046 4.484 -0.438 RESID 667 (D): C 175.432 175.432 175.186 0.246 RESID 667 (D): CA 54.172 54.172 53.706 0.466 RESID 667 (D): CB 41.069 41.069 41.721 -0.652 RESID 667 (D): H 8.325 8.325 8.486 -0.161 RESID 668 (Q): N 121.978 121.978 118.842 3.136 RESID 668 (Q): HA 4.197 4.197 4.601 -0.404 RESID 668 (Q): C 175.420 175.420 176.165 -0.745 RESID 668 (Q): CA 55.225 55.225 54.396 0.829 RESID 668 (Q): CB 30.149 30.149 30.875 -0.727 RESID 668 (Q): H 8.083 8.083 7.893 0.190 RESID 669 (I): N 120.079 120.079 119.795 0.284 RESID 669 (I): HA 3.878 3.878 4.037 -0.159 RESID 669 (I): C 175.347 175.347 176.379 -1.032 RESID 669 (I): CA 61.499 61.499 62.891 -1.392 RESID 669 (I): CB 37.123 37.123 38.170 -1.047 RESID 669 (I): H 8.155 8.155 8.461 -0.306 RESID 670 (D): N 123.410 123.410 119.641 3.769 RESID 670 (D): HA 4.426 4.426 4.335 0.091 RESID 670 (D): C 176.124 176.124 177.650 -1.526 RESID 670 (D): CA 53.609 53.609 56.609 -3.000 RESID 670 (D): CB 41.139 41.139 40.798 0.341 RESID 670 (D): H 7.992 7.992 8.120 -0.128 RESID 671 (R): N 118.285 118.285 118.603 -0.318 RESID 671 (R): HA 4.169 4.169 4.378 -0.209 RESID 671 (R): C 176.476 176.476 176.468 0.008 RESID 671 (R): CA 56.038 56.038 56.707 -0.669 RESID 671 (R): CB 29.552 29.552 30.657 -1.105 RESID 671 (R): H 8.274 8.274 8.730 -0.456 RESID 672 (K): N 122.196 122.196 119.315 2.881 RESID 672 (K): HA 4.486 4.486 4.786 -0.300 RESID 672 (K): CA 54.947 54.947 52.336 2.611 RESID 672 (K): CB 32.262 32.262 31.748 0.514 RESID 672 (K): H 8.060 8.060 8.012 0.048 RESID 673 (P): HA 4.398 4.398 4.358 0.040 RESID 673 (P): C 177.204 177.204 176.210 0.994 RESID 673 (P): CA 63.964 63.964 63.104 0.860 RESID 673 (P): CB 32.538 32.538 32.248 0.290 RESID 674 (R): N 123.076 123.076 118.282 4.794 RESID 674 (R): HA 5.488 5.488 4.860 0.628 RESID 674 (R): C 174.473 174.473 175.003 -0.530 RESID 674 (R): CA 54.984 54.984 54.028 0.956 RESID 674 (R): CB 35.552 35.552 33.226 2.326 RESID 674 (R): H 8.982 8.982 8.164 0.818 RESID 675 (V): N 116.941 116.941 116.249 0.692 RESID 675 (V): HA 4.450 4.450 4.214 0.236 RESID 675 (V): C 171.342 171.342 175.011 -3.669 RESID 675 (V): CA 59.526 59.526 60.581 -1.055 RESID 675 (V): CB 35.310 35.310 34.239 1.071 RESID 675 (V): H 9.109 9.109 8.609 0.500 RESID 676 (Q): N 126.293 126.293 125.616 0.677 RESID 676 (Q): HA 4.053 4.053 4.793 -0.740 RESID 676 (Q): C 174.910 174.910 175.717 -0.807 RESID 676 (Q): CA 53.209 53.209 55.783 -2.574 RESID 676 (Q): CB 29.100 29.100 27.957 1.143 RESID 676 (Q): H 7.755 7.755 8.641 -0.886 RESID 677 (C): N 128.217 128.217 126.786 1.431 RESID 677 (C): HA 4.073 4.073 4.804 -0.731 RESID 677 (C): C 177.471 177.471 176.703 0.768 RESID 677 (C): CA 59.449 59.449 57.916 1.533 RESID 677 (C): CB 30.727 30.727 25.553 5.174 RESID 677 (C): H 8.366 8.366 8.851 -0.485 RESID 678 (L): N 131.279 131.279 127.168 4.111 RESID 678 (L): HA 3.838 3.838 4.075 -0.237 RESID 678 (L): C 176.718 176.718 177.556 -0.838 RESID 678 (L): CA 56.849 56.849 57.214 -0.365 RESID 678 (L): CB 42.054 42.054 41.379 0.675 RESID 678 (L): H 8.304 8.304 8.014 0.290 RESID 679 (K): N 120.707 120.707 117.950 2.757 RESID 679 (K): HA 4.335 4.335 4.124 0.211 RESID 679 (K): C 176.160 176.160 177.057 -0.897 RESID 679 (K): CA 57.986 57.986 58.268 -0.282 RESID 679 (K): CB 33.037 33.037 32.667 0.370 RESID 679 (K): H 8.752 8.752 8.238 0.514 RESID 680 (C): N 118.211 118.211 114.471 3.740 RESID 680 (C): HA 4.466 4.466 4.722 -0.256 RESID 680 (C): C 176.306 176.306 174.720 1.586 RESID 680 (C): CA 59.174 59.174 57.750 1.424 RESID 680 (C): CB 31.346 31.346 27.453 3.893 RESID 680 (C): H 8.230 8.230 7.756 0.474 RESID 681 (H): N 113.392 113.392 116.973 -3.581 RESID 681 (H): HA 4.204 4.204 3.864 0.340 RESID 681 (H): C 173.478 173.478 173.166 0.312 RESID 681 (H): CA 56.990 56.990 56.876 0.114 RESID 681 (H): CB 26.556 26.556 27.211 -0.655 RESID 681 (H): H 7.149 7.149 8.202 -1.053 RESID 682 (L): N 124.066 124.066 121.446 2.620 RESID 682 (L): HA 4.295 4.295 4.225 0.070 RESID 682 (L): C 176.670 176.670 175.185 1.485 RESID 682 (L): CA 56.227 56.227 53.212 3.015 RESID 682 (L): CB 44.035 44.035 41.328 2.707 RESID 682 (L): H 8.172 8.172 7.339 0.833 RESID 683 (W): N 124.208 124.208 127.589 -3.381 RESID 683 (W): HA 5.091 5.091 4.880 0.211 RESID 683 (W): C 174.133 174.133 175.452 -1.319 RESID 683 (W): CA 56.723 56.723 55.968 0.755 RESID 683 (W): CB 31.814 31.814 30.518 1.296 RESID 683 (W): H 8.666 8.666 8.020 0.646 RESID 684 (Q): N 114.943 114.943 118.491 -3.548 RESID 684 (Q): HA 3.965 3.965 4.753 -0.788 RESID 684 (Q): C 176.002 176.002 174.760 1.242 RESID 684 (Q): CA 54.595 54.595 54.344 0.251 RESID 684 (Q): CB 32.755 32.755 33.634 -0.879 RESID 684 (Q): H 8.655 8.655 8.543 0.112 RESID 685 (H): N 121.485 121.485 119.260 2.225 RESID 685 (H): HA 5.011 5.011 4.869 0.142 RESID 685 (H): C 175.990 175.990 175.884 0.106 RESID 685 (H): CA 58.024 58.024 55.767 2.257 RESID 685 (H): CB 31.454 31.454 31.119 0.335 RESID 685 (H): H 9.487 9.487 8.244 1.243 RESID 686 (A): N 125.728 125.728 128.491 -2.763 RESID 686 (A): HA 3.702 3.702 4.103 -0.401 RESID 686 (A): C 179.000 179.000 178.729 0.271 RESID 686 (A): CA 55.158 55.158 55.671 -0.513 RESID 686 (A): CB 17.858 17.858 19.016 -1.158 RESID 686 (A): H 8.436 8.436 8.796 -0.360 RESID 687 (K): N 116.216 116.216 114.086 2.130 RESID 687 (K): HA 4.124 4.124 4.506 -0.382 RESID 687 (K): C 180.129 180.129 176.464 3.665 RESID 687 (K): CA 58.681 58.681 56.501 2.180 RESID 687 (K): CB 32.262 32.262 31.009 1.253 RESID 687 (K): H 9.407 9.407 8.249 1.158 RESID 688 (C): N 117.136 117.136 117.401 -0.265 RESID 688 (C): HA 3.929 3.929 4.524 -0.595 RESID 688 (C): C 176.439 176.439 175.945 0.494 RESID 688 (C): CA 62.584 62.584 59.358 3.226 RESID 688 (C): CB 30.149 30.149 28.080 2.069 RESID 688 (C): H 6.702 6.702 7.651 -0.949 RESID 689 (V): N 106.705 106.705 114.076 -7.371 RESID 689 (V): HA 4.414 4.414 4.432 -0.018 RESID 689 (V): C 175.007 175.007 174.801 0.206 RESID 689 (V): CA 60.160 60.160 61.894 -1.734 RESID 689 (V): CB 30.924 30.924 33.278 -2.354 RESID 689 (V): H 6.932 6.932 7.404 -0.472 RESID 690 (N): N 117.807 117.807 115.736 2.071 RESID 690 (N): HA 4.266 4.266 4.470 -0.204 RESID 690 (N): C 173.405 173.405 173.816 -0.411 RESID 690 (N): CA 54.147 54.147 54.408 -0.261 RESID 690 (N): CB 37.094 37.094 36.498 0.597 RESID 690 (N): H 7.770 7.770 8.441 -0.671 RESID 691 (Y): N 120.010 120.010 119.585 0.425 RESID 691 (Y): HA 4.440 4.440 4.599 -0.159 RESID 691 (Y): C 174.073 174.073 173.038 1.035 RESID 691 (Y): CA 57.695 57.695 57.569 0.126 RESID 691 (Y): CB 40.575 40.575 42.014 -1.438 RESID 691 (Y): H 8.271 8.271 7.966 0.305 RESID 692 (D): N 126.612 126.612 123.952 2.660 RESID 692 (D): HA 4.365 4.365 4.906 -0.541 RESID 692 (D): C 175.663 175.663 176.314 -0.651 RESID 692 (D): CA 52.834 52.834 52.724 0.110 RESID 692 (D): CB 41.374 41.374 44.004 -2.630 RESID 692 (D): H 7.799 7.799 7.767 0.032 RESID 693 (E): N 125.198 125.198 121.851 3.347 RESID 693 (E): HA 3.924 3.924 3.980 -0.056 RESID 693 (E): C 177.119 177.119 177.653 -0.534 RESID 693 (E): CA 58.188 58.188 59.377 -1.189 RESID 693 (E): CB 29.097 29.097 29.030 0.067 RESID 693 (E): H 8.792 8.792 8.828 -0.036 RESID 694 (K): N 120.048 120.048 119.230 0.818 RESID 694 (K): HA 4.070 4.070 4.074 -0.004 RESID 694 (K): C 177.168 177.168 177.453 -0.285 RESID 694 (K): CA 57.554 57.554 58.749 -1.195 RESID 694 (K): CB 31.487 31.487 31.800 -0.313 RESID 694 (K): H 8.294 8.294 8.606 -0.312 RESID 695 (N): N 117.271 117.271 115.147 2.124 RESID 695 (N): HA 4.610 4.610 4.700 -0.090 RESID 695 (N): C 175.517 175.517 175.901 -0.384 RESID 695 (N): CA 52.975 52.975 52.819 0.156 RESID 695 (N): CB 38.673 38.673 39.550 -0.877 RESID 695 (N): H 7.809 7.809 7.569 0.240 RESID 696 (L): N 122.015 122.015 123.803 -1.788 RESID 696 (L): HA 4.208 4.208 4.403 -0.195 RESID 696 (L): C 177.823 177.823 177.498 0.325 RESID 696 (L): CA 57.202 57.202 57.591 -0.389 RESID 696 (L): CB 42.125 42.125 42.136 -0.011 RESID 696 (L): H 7.764 7.764 7.451 0.313 RESID 697 (K): N 116.437 116.437 117.451 -1.014 RESID 697 (K): HA 4.137 4.137 4.097 0.040 RESID 697 (K): C 176.536 176.536 177.565 -1.029 RESID 697 (K): CA 56.957 56.957 58.603 -1.646 RESID 697 (K): CB 32.051 32.051 32.536 -0.485 RESID 697 (K): H 8.277 8.277 7.682 0.595 RESID 698 (I): N 117.807 117.807 112.149 5.658 RESID 698 (I): HA 4.067 4.067 4.320 -0.253 RESID 698 (I): C 175.700 175.700 176.460 -0.760 RESID 698 (I): CA 61.827 61.827 61.337 0.490 RESID 698 (I): CB 39.166 39.166 38.883 0.283 RESID 698 (I): H 7.650 7.650 7.260 0.390 RESID 699 (K): N 123.286 123.286 121.776 1.510 RESID 699 (K): HA 4.755 4.755 4.697 0.058 RESID 699 (K): CA 53.397 53.397 54.042 -0.645 RESID 699 (K): CB 33.601 33.601 31.994 1.607 RESID 699 (K): H 8.121 8.121 7.799 0.322 RESID 700 (P): HA 4.250 4.250 4.131 0.119 RESID 700 (P): C 175.213 175.213 175.630 -0.417 RESID 700 (P): CA 62.800 62.800 63.197 -0.397 RESID 700 (P): CB 32.722 32.722 31.917 0.805 RESID 701 (F): N 122.959 122.959 117.686 5.273 RESID 701 (F): HA 4.247 4.247 4.606 -0.359 RESID 701 (F): C 171.657 171.657 173.274 -1.617 RESID 701 (F): CA 58.140 58.140 55.798 2.342 RESID 701 (F): CB 39.448 39.448 41.062 -1.615 RESID 701 (F): H 8.042 8.042 7.286 0.756 RESID 702 (Y): N 123.854 123.854 121.591 2.263 RESID 702 (Y): HA 5.030 5.030 4.783 0.247 RESID 702 (Y): C 173.915 173.915 175.467 -1.552 RESID 702 (Y): CA 54.806 54.806 56.715 -1.909 RESID 702 (Y): CB 41.069 41.069 42.008 -0.939 RESID 702 (Y): H 6.754 6.754 7.908 -1.154 RESID 703 (C): N 124.963 124.963 119.957 5.006 RESID 703 (C): HA 4.253 4.253 4.816 -0.563 RESID 703 (C): CA 57.300 57.300 56.237 1.063 RESID 703 (C): CB 28.951 28.951 27.685 1.266 RESID 703 (C): H 9.298 9.298 8.477 0.821 RESID 704 (P): HA 4.047 4.047 4.222 -0.175 RESID 704 (P): C 178.818 178.818 178.020 0.798 RESID 704 (P): CA 65.651 65.651 65.761 -0.110 RESID 704 (P): CB 31.991 31.991 31.725 0.266 RESID 705 (H): N 115.532 115.532 117.377 -1.845 RESID 705 (H): HA 4.282 4.282 4.342 -0.060 RESID 705 (H): C 177.689 177.689 177.030 0.659 RESID 705 (H): CA 58.646 58.646 60.093 -1.447 RESID 705 (H): CB 29.726 29.726 29.467 0.259 RESID 705 (H): H 7.843 7.843 8.446 -0.603 RESID 706 (C): N 124.314 124.314 118.209 6.105 RESID 706 (C): HA 3.771 3.771 4.081 -0.310 RESID 706 (C): C 177.204 177.204 177.033 0.171 RESID 706 (C): CA 64.247 64.247 63.339 0.908 RESID 706 (C): CB 29.443 29.443 26.096 3.346 RESID 706 (C): H 8.442 8.442 7.848 0.594 RESID 707 (L): N 119.208 119.208 120.814 -1.606 RESID 707 (L): HA 3.750 3.750 3.981 -0.231 RESID 707 (L): C 178.903 178.903 178.829 0.074 RESID 707 (L): CA 57.202 57.202 58.307 -1.105 RESID 707 (L): CB 41.983 41.983 41.576 0.407 RESID 707 (L): H 8.162 8.162 7.508 0.654 RESID 708 (V): N 116.959 116.959 118.300 -1.341 RESID 708 (V): HA 3.749 3.749 3.737 0.012 RESID 708 (V): C 176.876 176.876 177.318 -0.442 RESID 708 (V): CA 64.077 64.077 65.360 -1.283 RESID 708 (V): CB 31.984 31.984 30.794 1.190 RESID 708 (V): H 7.161 7.161 8.017 -0.856 RESID 709 (A): N 122.758 122.758 122.401 0.357 RESID 709 (A): HA 4.113 4.113 3.977 0.136 RESID 709 (A): C 177.859 177.859 178.652 -0.793 RESID 709 (A): CA 52.693 52.693 54.169 -1.476 RESID 709 (A): CB 18.736 18.736 18.921 -0.185 RESID 709 (A): H 7.408 7.408 7.622 -0.214 RESID 710 (M): N 117.242 117.242 117.512 -0.270 RESID 710 (M): HA 4.197 4.197 4.287 -0.090 RESID 710 (M): C 175.832 175.832 176.843 -1.011 RESID 710 (M): CA 55.557 55.557 56.880 -1.323 RESID 710 (M): CB 33.440 33.440 33.295 0.145 RESID 710 (M): H 7.586 7.586 7.881 -0.295 RESID 711 (E): N 122.546 122.546 116.266 6.280 RESID 711 (E): HA 4.387 4.387 4.083 0.304 RESID 711 (E): CA 54.384 54.384 56.279 -1.895 RESID 711 (E): CB 29.444 29.444 28.528 0.916 RESID 711 (E): H 7.828 7.828 7.928 -0.100 RESID 712 (P): HA 4.332 4.332 4.493 -0.161 RESID 712 (P): C 176.876 176.876 176.727 0.149 RESID 712 (P): CA 62.994 62.994 62.628 0.366 RESID 712 (P): CB 31.922 31.922 32.265 -0.343 RESID 713 (V): N 120.328 120.328 118.102 2.226 RESID 713 (V): HA 3.993 3.993 4.248 -0.255 RESID 713 (V): C 176.257 176.257 175.610 0.647 RESID 713 (V): CA 62.133 62.133 62.138 -0.005 RESID 713 (V): CB 32.615 32.615 30.804 1.811 RESID 713 (V): H 8.157 8.157 8.222 -0.065 RESID 714 (S): N 119.503 119.503 122.190 -2.687 RESID 714 (S): HA 4.440 4.440 4.705 -0.265 RESID 714 (S): C 174.619 174.619 174.113 0.506 RESID 714 (S): CA 57.976 57.976 57.229 0.747 RESID 714 (S): CB 63.816 63.816 63.748 0.069 RESID 714 (S): H 8.368 8.368 8.129 0.239 RESID 715 (T): N 116.281 116.281 122.000 -5.719 RESID 715 (T): HA 4.261 4.261 4.389 -0.128 RESID 715 (T): C 173.559 173.559 174.224 -0.665 RESID 715 (T): CA 61.499 61.499 62.856 -1.357 RESID 715 (T): CB 69.476 69.476 69.374 0.102 RESID 715 (T): H 8.141 8.141 8.439 -0.298 N HA C CA CB H RESID 654 (T): -0.257 0.012 0.125 -1.394 0.253 -0.662 RESID 655 (S): 0.762 -0.166 1.839 1.581 -1.793 0.533 RESID 656 (D): 1.656 -0.102 0.717 1.416 -1.123 -0.057 RESID 657 (Y): 4.332 -0.188 -0.789 1.342 -1.560 -0.464 RESID 658 (R): 4.886 0.150 -2.088 0.323 3.108 -0.010 RESID 659 (F): 7.928 0.241 -0.044 1.932 3.102 0.875 RESID 660 (E): 9.246 -0.702 -3.918 1.253 1.432 -0.088 RESID 661 (C): 5.712 -0.138 -1.466 -0.007 2.844 -0.340 RESID 662 (I): 3.022 0.218 0.077 -0.251 1.397 -0.631 RESID 663 (C): 4.667 -0.212 0.621 0.850 2.681 -0.391 RESID 664 (G): -0.855 ----- -1.585 -0.527 ----- -0.267 RESID 665 (E): 2.206 0.028 -0.523 -1.519 0.617 0.332 RESID 666 (L): 5.190 -0.301 1.923 0.936 -2.462 0.065 RESID 667 (D): 3.759 -0.438 0.246 0.466 -0.652 -0.161 RESID 668 (Q): 3.136 -0.404 -0.745 0.829 -0.727 0.190 RESID 669 (I): 0.284 -0.159 -1.032 -1.392 -1.047 -0.306 RESID 670 (D): 3.769 0.091 -1.526 -3.000 0.341 -0.128 RESID 671 (R): -0.318 -0.209 0.008 -0.669 -1.105 -0.456 RESID 672 (K): 2.881 -0.300 ----- 2.611 0.514 0.048 RESID 673 (P): ----- 0.040 0.994 0.860 0.290 ----- RESID 674 (R): 4.794 0.628 -0.530 0.956 2.326 0.818 RESID 675 (V): 0.692 0.236 -3.669 -1.055 1.071 0.500 RESID 676 (Q): 0.677 -0.740 -0.807 -2.574 1.143 -0.886 RESID 677 (C): 1.431 -0.731 0.768 1.533 5.174 -0.485 RESID 678 (L): 4.111 -0.237 -0.838 -0.365 0.675 0.290 RESID 679 (K): 2.757 0.211 -0.897 -0.282 0.370 0.514 RESID 680 (C): 3.740 -0.256 1.586 1.424 3.893 0.474 RESID 681 (H): -3.581 0.340 0.312 0.114 -0.655 -1.053 RESID 682 (L): 2.620 0.070 1.485 3.015 2.707 0.833 RESID 683 (W): -3.381 0.211 -1.319 0.755 1.296 0.646 RESID 684 (Q): -3.548 -0.788 1.242 0.251 -0.879 0.112 RESID 685 (H): 2.225 0.142 0.106 2.257 0.335 1.243 RESID 686 (A): -2.763 -0.401 0.271 -0.513 -1.158 -0.360 RESID 687 (K): 2.130 -0.382 3.665 2.180 1.253 1.158 RESID 688 (C): -0.265 -0.595 0.494 3.226 2.069 -0.949 RESID 689 (V): -7.371 -0.018 0.206 -1.734 -2.354 -0.472 RESID 690 (N): 2.071 -0.204 -0.411 -0.261 0.597 -0.671 RESID 691 (Y): 0.425 -0.159 1.035 0.126 -1.438 0.305 RESID 692 (D): 2.660 -0.541 -0.651 0.110 -2.630 0.032 RESID 693 (E): 3.347 -0.056 -0.534 -1.189 0.067 -0.036 RESID 694 (K): 0.818 -0.004 -0.285 -1.195 -0.313 -0.312 RESID 695 (N): 2.124 -0.090 -0.384 0.156 -0.877 0.240 RESID 696 (L): -1.788 -0.195 0.325 -0.389 -0.011 0.313 RESID 697 (K): -1.014 0.040 -1.029 -1.646 -0.485 0.595 RESID 698 (I): 5.658 -0.253 -0.760 0.490 0.283 0.390 RESID 699 (K): 1.510 0.058 ----- -0.645 1.607 0.322 RESID 700 (P): ----- 0.119 -0.417 -0.397 0.805 ----- RESID 701 (F): 5.273 -0.359 -1.617 2.342 -1.615 0.756 RESID 702 (Y): 2.263 0.247 -1.552 -1.909 -0.939 -1.154 RESID 703 (C): 5.006 -0.563 ----- 1.063 1.266 0.821 RESID 704 (P): ----- -0.175 0.798 -0.110 0.266 ----- RESID 705 (H): -1.845 -0.060 0.659 -1.447 0.259 -0.603 RESID 706 (C): 6.105 -0.310 0.171 0.908 3.346 0.594 RESID 707 (L): -1.606 -0.231 0.074 -1.105 0.407 0.654 RESID 708 (V): -1.341 0.012 -0.442 -1.283 1.190 -0.856 RESID 709 (A): 0.357 0.136 -0.793 -1.476 -0.185 -0.214 RESID 710 (M): -0.270 -0.090 -1.011 -1.323 0.145 -0.295 RESID 711 (E): 6.280 0.304 ----- -1.895 0.916 -0.100 RESID 712 (P): ----- -0.161 0.149 0.366 -0.343 ----- RESID 713 (V): 2.226 -0.255 0.647 -0.005 1.811 -0.065 RESID 714 (S): -2.687 -0.265 0.506 0.747 0.069 0.239 RESID 715 (T): -5.719 -0.128 -0.665 -1.357 0.102 -0.298 DATA CS_STAT_INFO N RMS: 3.626 ppm Count: 59 Average Difference: -1.592 +/- 3.286 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 64 Average Difference: 0.124 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.235 ppm Count: 59 Average Difference: 0.196 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.363 ppm Count: 63 Average Difference: -0.056 +/- 1.373 ppm DATA CS_STAT_INFO CB RMS: 1.632 ppm Count: 62 Average Difference: -0.448 +/- 1.583 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 59 Average Difference: -0.014 +/- 0.558 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 119.774 0.293 RESID 653 (N): HA 4.588 4.588 4.713 -0.125 RESID 653 (N): C 175.383 175.383 175.637 -0.254 RESID 653 (N): CA 53.194 53.194 54.111 -0.917 RESID 653 (N): CB 38.813 38.813 38.857 -0.044 RESID 653 (N): H 8.357 8.357 8.299 0.058 RESID 654 (T): N 113.812 113.812 110.136 3.676 RESID 654 (T): HA 4.260 4.260 4.437 -0.177 RESID 654 (T): C 174.825 174.825 173.158 1.667 RESID 654 (T): CA 61.806 61.806 61.369 0.437 RESID 654 (T): CB 69.645 69.645 70.237 -0.592 RESID 654 (T): H 8.040 8.040 7.680 0.360 RESID 655 (S): N 117.231 117.231 114.537 2.694 RESID 655 (S): HA 4.367 4.367 4.595 -0.228 RESID 655 (S): C 174.218 174.218 172.970 1.248 RESID 655 (S): CA 58.681 58.681 58.262 0.419 RESID 655 (S): CB 63.586 63.586 64.361 -0.775 RESID 655 (S): H 8.277 8.277 8.195 0.082 RESID 656 (D): N 121.799 121.799 119.052 2.747 RESID 656 (D): HA 4.531 4.531 4.536 -0.005 RESID 656 (D): C 175.250 175.250 173.560 1.690 RESID 656 (D): CA 54.385 54.385 53.803 0.582 RESID 656 (D): CB 41.069 41.069 42.088 -1.019 RESID 656 (D): H 8.197 8.197 7.666 0.531 RESID 657 (Y): N 122.165 122.165 116.986 5.179 RESID 657 (Y): HA 4.446 4.446 4.772 -0.326 RESID 657 (Y): C 174.607 174.607 175.646 -1.039 RESID 657 (Y): CA 58.688 58.688 57.637 1.051 RESID 657 (Y): CB 39.025 39.025 41.034 -2.009 RESID 657 (Y): H 8.023 8.023 8.418 -0.395 RESID 658 (R): N 128.309 128.309 124.023 4.286 RESID 658 (R): HA 4.377 4.377 4.275 0.102 RESID 658 (R): C 172.871 172.871 175.512 -2.641 RESID 658 (R): CA 55.440 55.440 55.292 0.148 RESID 658 (R): CB 32.262 32.262 28.607 3.655 RESID 658 (R): H 8.637 8.637 8.747 -0.110 RESID 659 (F): N 125.304 125.304 120.113 5.191 RESID 659 (F): HA 4.925 4.925 4.642 0.283 RESID 659 (F): C 174.558 174.558 175.320 -0.762 RESID 659 (F): CA 56.471 56.471 56.167 0.304 RESID 659 (F): CB 41.719 41.719 38.196 3.523 RESID 659 (F): H 8.551 8.551 7.225 1.326 RESID 660 (E): N 128.804 128.804 125.269 3.535 RESID 660 (E): HA 3.954 3.954 4.544 -0.590 RESID 660 (E): C 172.361 172.361 174.816 -2.455 RESID 660 (E): CA 56.471 56.471 54.715 1.756 RESID 660 (E): CB 31.644 31.644 33.215 -1.571 RESID 660 (E): H 7.833 7.833 7.982 -0.149 RESID 661 (C): N 127.001 127.001 122.156 4.845 RESID 661 (C): HA 4.358 4.358 4.658 -0.300 RESID 661 (C): C 176.221 176.221 177.118 -0.897 RESID 661 (C): CA 59.045 59.045 58.985 0.060 RESID 661 (C): CB 30.839 30.839 29.022 1.817 RESID 661 (C): H 8.356 8.356 8.548 -0.192 RESID 662 (I): N 127.765 127.765 120.985 6.780 RESID 662 (I): HA 4.128 4.128 3.921 0.207 RESID 662 (I): C 176.439 176.439 176.275 0.164 RESID 662 (I): CA 63.306 63.306 63.591 -0.285 RESID 662 (I): CB 38.462 38.462 37.114 1.348 RESID 662 (I): H 8.075 8.075 8.598 -0.523 RESID 663 (C): N 120.000 120.000 116.058 3.942 RESID 663 (C): HA 4.538 4.538 4.787 -0.249 RESID 663 (C): C 177.046 177.046 176.427 0.619 RESID 663 (C): CA 58.892 58.892 57.505 1.387 RESID 663 (C): CB 30.994 30.994 27.913 3.081 RESID 663 (C): H 7.661 7.661 7.934 -0.273 RESID 664 (G): N 110.372 110.372 110.853 -0.481 RESID 664 (G): C 173.818 173.818 174.855 -1.037 RESID 664 (G): CA 45.859 45.859 46.024 -0.165 RESID 664 (G): H 7.855 7.855 8.040 -0.185 RESID 665 (E): N 122.002 122.002 120.518 1.484 RESID 665 (E): HA 4.353 4.353 4.590 -0.237 RESID 665 (E): C 175.990 175.990 176.684 -0.694 RESID 665 (E): CA 56.286 56.286 55.254 1.032 RESID 665 (E): CB 31.276 31.276 31.161 0.115 RESID 665 (E): H 8.276 8.276 7.579 0.697 RESID 666 (L): N 122.355 122.355 122.620 -0.265 RESID 666 (L): HA 4.349 4.349 4.343 0.006 RESID 666 (L): C 176.816 176.816 177.066 -0.250 RESID 666 (L): CA 54.595 54.595 55.467 -0.872 RESID 666 (L): CB 42.549 42.549 42.264 0.285 RESID 666 (L): H 8.341 8.341 8.463 -0.122 RESID 667 (D): N 121.075 121.075 124.109 -3.034 RESID 667 (D): HA 4.046 4.046 4.469 -0.423 RESID 667 (D): C 175.432 175.432 175.440 -0.008 RESID 667 (D): CA 54.172 54.172 53.958 0.214 RESID 667 (D): CB 41.069 41.069 39.253 1.816 RESID 667 (D): H 8.325 8.325 8.648 -0.323 RESID 668 (Q): N 121.978 121.978 118.848 3.130 RESID 668 (Q): HA 4.197 4.197 4.688 -0.491 RESID 668 (Q): C 175.420 175.420 174.977 0.443 RESID 668 (Q): CA 55.225 55.225 54.776 0.448 RESID 668 (Q): CB 30.149 30.149 31.997 -1.848 RESID 668 (Q): H 8.083 8.083 7.766 0.317 RESID 669 (I): N 120.079 120.079 121.388 -1.309 RESID 669 (I): HA 3.878 3.878 3.985 -0.107 RESID 669 (I): C 175.347 175.347 176.246 -0.899 RESID 669 (I): CA 61.499 61.499 62.828 -1.329 RESID 669 (I): CB 37.123 37.123 37.797 -0.674 RESID 669 (I): H 8.155 8.155 8.694 -0.539 RESID 670 (D): N 123.410 123.410 118.578 4.832 RESID 670 (D): HA 4.426 4.426 4.409 0.017 RESID 670 (D): C 176.124 176.124 176.740 -0.616 RESID 670 (D): CA 53.609 53.609 56.475 -2.866 RESID 670 (D): CB 41.139 41.139 40.508 0.631 RESID 670 (D): H 7.992 7.992 8.226 -0.234 RESID 671 (R): N 118.285 118.285 117.755 0.530 RESID 671 (R): HA 4.169 4.169 4.540 -0.371 RESID 671 (R): C 176.476 176.476 176.490 -0.014 RESID 671 (R): CA 56.038 56.038 56.404 -0.366 RESID 671 (R): CB 29.552 29.552 31.827 -2.275 RESID 671 (R): H 8.274 8.274 7.568 0.706 RESID 672 (K): N 122.196 122.196 119.396 2.800 RESID 672 (K): HA 4.486 4.486 4.923 -0.437 RESID 672 (K): CA 54.947 54.947 52.319 2.628 RESID 672 (K): CB 32.262 32.262 32.898 -0.636 RESID 672 (K): H 8.060 8.060 7.761 0.299 RESID 673 (P): HA 4.398 4.398 4.369 0.029 RESID 673 (P): C 177.204 177.204 175.948 1.256 RESID 673 (P): CA 63.964 63.964 62.891 1.073 RESID 673 (P): CB 32.538 32.538 32.057 0.481 RESID 674 (R): N 123.076 123.076 120.781 2.295 RESID 674 (R): HA 5.488 5.488 4.746 0.742 RESID 674 (R): C 174.473 174.473 175.062 -0.589 RESID 674 (R): CA 54.984 54.984 54.431 0.553 RESID 674 (R): CB 35.552 35.552 32.279 3.273 RESID 674 (R): H 8.982 8.982 8.269 0.713 RESID 675 (V): N 116.941 116.941 119.110 -2.169 RESID 675 (V): HA 4.450 4.450 3.804 0.646 RESID 675 (V): C 171.342 171.342 175.293 -3.951 RESID 675 (V): CA 59.526 59.526 61.159 -1.633 RESID 675 (V): CB 35.310 35.310 32.604 2.706 RESID 675 (V): H 9.109 9.109 8.473 0.636 RESID 676 (Q): N 126.293 126.293 125.029 1.264 RESID 676 (Q): HA 4.053 4.053 4.756 -0.703 RESID 676 (Q): C 174.910 174.910 175.479 -0.569 RESID 676 (Q): CA 53.209 53.209 54.594 -1.385 RESID 676 (Q): CB 29.100 29.100 27.199 1.901 RESID 676 (Q): H 7.755 7.755 8.463 -0.708 RESID 677 (C): N 128.217 128.217 126.171 2.046 RESID 677 (C): HA 4.073 4.073 4.667 -0.594 RESID 677 (C): C 177.471 177.471 177.045 0.426 RESID 677 (C): CA 59.449 59.449 58.972 0.477 RESID 677 (C): CB 30.727 30.727 25.879 4.848 RESID 677 (C): H 8.366 8.366 8.696 -0.330 RESID 678 (L): N 131.279 131.279 127.209 4.070 RESID 678 (L): HA 3.838 3.838 4.331 -0.493 RESID 678 (L): C 176.718 176.718 177.497 -0.779 RESID 678 (L): CA 56.849 56.849 57.520 -0.671 RESID 678 (L): CB 42.054 42.054 41.303 0.751 RESID 678 (L): H 8.304 8.304 8.318 -0.014 RESID 679 (K): N 120.707 120.707 119.335 1.372 RESID 679 (K): HA 4.335 4.335 4.184 0.151 RESID 679 (K): C 176.160 176.160 176.819 -0.659 RESID 679 (K): CA 57.986 57.986 58.117 -0.131 RESID 679 (K): CB 33.037 33.037 33.280 -0.243 RESID 679 (K): H 8.752 8.752 8.496 0.256 RESID 680 (C): N 118.211 118.211 113.475 4.736 RESID 680 (C): HA 4.466 4.466 4.651 -0.185 RESID 680 (C): C 176.306 176.306 174.513 1.793 RESID 680 (C): CA 59.174 59.174 57.663 1.511 RESID 680 (C): CB 31.346 31.346 27.954 3.392 RESID 680 (C): H 8.230 8.230 7.600 0.630 RESID 681 (H): N 113.392 113.392 117.585 -4.193 RESID 681 (H): HA 4.204 4.204 4.012 0.192 RESID 681 (H): C 173.478 173.478 173.084 0.394 RESID 681 (H): CA 56.990 56.990 56.250 0.740 RESID 681 (H): CB 26.556 26.556 27.273 -0.717 RESID 681 (H): H 7.149 7.149 8.059 -0.910 RESID 682 (L): N 124.066 124.066 120.675 3.391 RESID 682 (L): HA 4.295 4.295 4.353 -0.058 RESID 682 (L): C 176.670 176.670 175.076 1.594 RESID 682 (L): CA 56.227 56.227 53.027 3.200 RESID 682 (L): CB 44.035 44.035 43.502 0.533 RESID 682 (L): H 8.172 8.172 7.255 0.917 RESID 683 (W): N 124.208 124.208 125.717 -1.509 RESID 683 (W): HA 5.091 5.091 4.768 0.323 RESID 683 (W): C 174.133 174.133 175.251 -1.118 RESID 683 (W): CA 56.723 56.723 55.572 1.151 RESID 683 (W): CB 31.814 31.814 30.518 1.296 RESID 683 (W): H 8.666 8.666 8.311 0.355 RESID 684 (Q): N 114.943 114.943 120.192 -5.249 RESID 684 (Q): HA 3.965 3.965 4.797 -0.832 RESID 684 (Q): C 176.002 176.002 174.418 1.584 RESID 684 (Q): CA 54.595 54.595 54.242 0.353 RESID 684 (Q): CB 32.755 32.755 33.818 -1.063 RESID 684 (Q): H 8.655 8.655 8.688 -0.033 RESID 685 (H): N 121.485 121.485 120.106 1.379 RESID 685 (H): HA 5.011 5.011 4.617 0.394 RESID 685 (H): C 175.990 175.990 175.697 0.293 RESID 685 (H): CA 58.024 58.024 57.955 0.069 RESID 685 (H): CB 31.454 31.454 30.695 0.759 RESID 685 (H): H 9.487 9.487 8.208 1.279 RESID 686 (A): N 125.728 125.728 128.328 -2.600 RESID 686 (A): HA 3.702 3.702 4.078 -0.376 RESID 686 (A): C 179.000 179.000 179.522 -0.522 RESID 686 (A): CA 55.158 55.158 55.803 -0.645 RESID 686 (A): CB 17.858 17.858 18.949 -1.091 RESID 686 (A): H 8.436 8.436 8.600 -0.164 RESID 687 (K): N 116.216 116.216 118.706 -2.490 RESID 687 (K): HA 4.124 4.124 4.308 -0.184 RESID 687 (K): C 180.129 180.129 178.906 1.223 RESID 687 (K): CA 58.681 58.681 58.536 0.145 RESID 687 (K): CB 32.262 32.262 32.011 0.251 RESID 687 (K): H 9.407 9.407 8.587 0.820 RESID 688 (C): N 117.136 117.136 115.967 1.169 RESID 688 (C): HA 3.929 3.929 4.487 -0.558 RESID 688 (C): C 176.439 176.439 176.077 0.362 RESID 688 (C): CA 62.584 62.584 61.122 1.462 RESID 688 (C): CB 30.149 30.149 26.186 3.963 RESID 688 (C): H 6.702 6.702 8.234 -1.532 RESID 689 (V): N 106.705 106.705 114.910 -8.205 RESID 689 (V): HA 4.414 4.414 4.398 0.016 RESID 689 (V): C 175.007 175.007 174.845 0.162 RESID 689 (V): CA 60.160 60.160 61.214 -1.054 RESID 689 (V): CB 30.924 30.924 32.131 -1.207 RESID 689 (V): H 6.932 6.932 7.366 -0.434 RESID 690 (N): N 117.807 117.807 116.812 0.995 RESID 690 (N): HA 4.266 4.266 4.411 -0.145 RESID 690 (N): C 173.405 173.405 173.693 -0.288 RESID 690 (N): CA 54.147 54.147 54.819 -0.672 RESID 690 (N): CB 37.094 37.094 36.990 0.104 RESID 690 (N): H 7.770 7.770 7.661 0.109 RESID 691 (Y): N 120.010 120.010 119.769 0.241 RESID 691 (Y): HA 4.440 4.440 4.559 -0.119 RESID 691 (Y): C 174.073 174.073 173.044 1.029 RESID 691 (Y): CA 57.695 57.695 57.589 0.106 RESID 691 (Y): CB 40.575 40.575 42.073 -1.498 RESID 691 (Y): H 8.271 8.271 7.695 0.576 RESID 692 (D): N 126.612 126.612 119.883 6.729 RESID 692 (D): HA 4.365 4.365 4.782 -0.417 RESID 692 (D): C 175.663 175.663 176.305 -0.642 RESID 692 (D): CA 52.834 52.834 52.284 0.550 RESID 692 (D): CB 41.374 41.374 43.590 -2.216 RESID 692 (D): H 7.799 7.799 7.837 -0.038 RESID 693 (E): N 125.198 125.198 122.038 3.160 RESID 693 (E): HA 3.924 3.924 3.995 -0.071 RESID 693 (E): C 177.119 177.119 178.003 -0.884 RESID 693 (E): CA 58.188 58.188 59.276 -1.087 RESID 693 (E): CB 29.097 29.097 29.313 -0.216 RESID 693 (E): H 8.792 8.792 8.883 -0.091 RESID 694 (K): N 120.048 120.048 119.414 0.634 RESID 694 (K): HA 4.070 4.070 4.001 0.069 RESID 694 (K): C 177.168 177.168 178.225 -1.057 RESID 694 (K): CA 57.554 57.554 58.948 -1.394 RESID 694 (K): CB 31.487 31.487 32.146 -0.659 RESID 694 (K): H 8.294 8.294 7.868 0.426 RESID 695 (N): N 117.271 117.271 114.762 2.509 RESID 695 (N): HA 4.610 4.610 4.749 -0.139 RESID 695 (N): C 175.517 175.517 176.092 -0.575 RESID 695 (N): CA 52.975 52.975 53.101 -0.126 RESID 695 (N): CB 38.673 38.673 39.286 -0.613 RESID 695 (N): H 7.809 7.809 7.743 0.066 RESID 696 (L): N 122.015 122.015 122.486 -0.471 RESID 696 (L): HA 4.208 4.208 4.485 -0.277 RESID 696 (L): C 177.823 177.823 177.562 0.261 RESID 696 (L): CA 57.202 57.202 57.627 -0.425 RESID 696 (L): CB 42.125 42.125 42.220 -0.095 RESID 696 (L): H 7.764 7.764 7.379 0.385 RESID 697 (K): N 116.437 116.437 116.942 -0.505 RESID 697 (K): HA 4.137 4.137 4.278 -0.141 RESID 697 (K): C 176.536 176.536 176.357 0.179 RESID 697 (K): CA 56.957 56.957 58.070 -1.113 RESID 697 (K): CB 32.051 32.051 32.103 -0.052 RESID 697 (K): H 8.277 8.277 7.735 0.542 RESID 698 (I): N 117.807 117.807 117.522 0.285 RESID 698 (I): HA 4.067 4.067 4.194 -0.127 RESID 698 (I): C 175.700 175.700 176.460 -0.760 RESID 698 (I): CA 61.827 61.827 61.694 0.133 RESID 698 (I): CB 39.166 39.166 39.793 -0.627 RESID 698 (I): H 7.650 7.650 7.587 0.063 RESID 699 (K): N 123.286 123.286 120.945 2.341 RESID 699 (K): HA 4.755 4.755 4.779 -0.024 RESID 699 (K): CA 53.397 53.397 54.161 -0.764 RESID 699 (K): CB 33.601 33.601 32.273 1.328 RESID 699 (K): H 8.121 8.121 8.028 0.093 RESID 700 (P): HA 4.250 4.250 4.025 0.225 RESID 700 (P): C 175.213 175.213 175.695 -0.482 RESID 700 (P): CA 62.800 62.800 62.527 0.273 RESID 700 (P): CB 32.722 32.722 32.166 0.556 RESID 701 (F): N 122.959 122.959 115.459 7.500 RESID 701 (F): HA 4.247 4.247 4.566 -0.319 RESID 701 (F): C 171.657 171.657 172.698 -1.041 RESID 701 (F): CA 58.140 58.140 56.691 1.449 RESID 701 (F): CB 39.448 39.448 40.447 -0.999 RESID 701 (F): H 8.042 8.042 7.153 0.889 RESID 702 (Y): N 123.854 123.854 121.053 2.801 RESID 702 (Y): HA 5.030 5.030 4.846 0.184 RESID 702 (Y): C 173.915 173.915 175.897 -1.982 RESID 702 (Y): CA 54.806 54.806 56.687 -1.881 RESID 702 (Y): CB 41.069 41.069 41.621 -0.552 RESID 702 (Y): H 6.754 6.754 8.017 -1.263 RESID 703 (C): N 124.963 124.963 120.846 4.117 RESID 703 (C): HA 4.253 4.253 4.774 -0.521 RESID 703 (C): CA 57.300 57.300 56.497 0.803 RESID 703 (C): CB 28.951 28.951 27.521 1.430 RESID 703 (C): H 9.298 9.298 8.540 0.758 RESID 704 (P): HA 4.047 4.047 4.215 -0.168 RESID 704 (P): C 178.818 178.818 177.963 0.855 RESID 704 (P): CA 65.651 65.651 65.541 0.110 RESID 704 (P): CB 31.991 31.991 31.605 0.386 RESID 705 (H): N 115.532 115.532 117.494 -1.962 RESID 705 (H): HA 4.282 4.282 4.403 -0.121 RESID 705 (H): C 177.689 177.689 176.868 0.821 RESID 705 (H): CA 58.646 58.646 60.208 -1.562 RESID 705 (H): CB 29.726 29.726 29.670 0.056 RESID 705 (H): H 7.843 7.843 8.394 -0.551 RESID 706 (C): N 124.314 124.314 118.277 6.037 RESID 706 (C): HA 3.771 3.771 4.216 -0.446 RESID 706 (C): C 177.204 177.204 176.939 0.265 RESID 706 (C): CA 64.247 64.247 62.801 1.446 RESID 706 (C): CB 29.443 29.443 26.094 3.349 RESID 706 (C): H 8.442 8.442 8.042 0.400 RESID 707 (L): N 119.208 119.208 121.286 -2.078 RESID 707 (L): HA 3.750 3.750 3.943 -0.193 RESID 707 (L): C 178.903 178.903 178.596 0.307 RESID 707 (L): CA 57.202 57.202 58.022 -0.820 RESID 707 (L): CB 41.983 41.983 41.521 0.462 RESID 707 (L): H 8.162 8.162 7.408 0.754 RESID 708 (V): N 116.959 116.959 117.676 -0.717 RESID 708 (V): HA 3.749 3.749 4.031 -0.282 RESID 708 (V): C 176.876 176.876 177.636 -0.760 RESID 708 (V): CA 64.077 64.077 64.619 -0.542 RESID 708 (V): CB 31.984 31.984 30.738 1.246 RESID 708 (V): H 7.161 7.161 7.742 -0.581 RESID 709 (A): N 122.758 122.758 122.779 -0.021 RESID 709 (A): HA 4.113 4.113 4.075 0.038 RESID 709 (A): C 177.859 177.859 178.703 -0.844 RESID 709 (A): CA 52.693 52.693 54.226 -1.533 RESID 709 (A): CB 18.736 18.736 19.012 -0.276 RESID 709 (A): H 7.408 7.408 7.545 -0.137 RESID 710 (M): N 117.242 117.242 117.121 0.121 RESID 710 (M): HA 4.197 4.197 4.246 -0.049 RESID 710 (M): C 175.832 175.832 176.714 -0.882 RESID 710 (M): CA 55.557 55.557 57.152 -1.595 RESID 710 (M): CB 33.440 33.440 33.447 -0.007 RESID 710 (M): H 7.586 7.586 7.621 -0.035 RESID 711 (E): N 122.546 122.546 115.467 7.079 RESID 711 (E): HA 4.387 4.387 4.116 0.271 RESID 711 (E): CA 54.384 54.384 56.689 -2.305 RESID 711 (E): CB 29.444 29.444 28.662 0.782 RESID 711 (E): H 7.828 7.828 7.770 0.058 RESID 712 (P): HA 4.332 4.332 4.500 -0.168 RESID 712 (P): C 176.876 176.876 176.357 0.519 RESID 712 (P): CA 62.994 62.994 62.692 0.302 RESID 712 (P): CB 31.922 31.922 31.852 0.070 RESID 713 (V): N 120.328 120.328 121.853 -1.525 RESID 713 (V): HA 3.993 3.993 3.988 0.005 RESID 713 (V): C 176.257 176.257 176.094 0.163 RESID 713 (V): CA 62.133 62.133 62.369 -0.236 RESID 713 (V): CB 32.615 32.615 32.250 0.365 RESID 713 (V): H 8.157 8.157 8.190 -0.033 RESID 714 (S): N 119.503 119.503 122.665 -3.162 RESID 714 (S): HA 4.440 4.440 4.442 -0.002 RESID 714 (S): C 174.619 174.619 174.066 0.553 RESID 714 (S): CA 57.976 57.976 59.348 -1.372 RESID 714 (S): CB 63.816 63.816 62.755 1.061 RESID 714 (S): H 8.368 8.368 8.495 -0.127 RESID 715 (T): N 116.281 116.281 119.473 -3.192 RESID 715 (T): HA 4.261 4.261 4.486 -0.225 RESID 715 (T): C 173.559 173.559 173.398 0.161 RESID 715 (T): CA 61.499 61.499 61.911 -0.412 RESID 715 (T): CB 69.476 69.476 70.049 -0.573 RESID 715 (T): H 8.141 8.141 8.178 -0.037 N HA C CA CB H RESID 654 (T): 3.676 -0.177 1.667 0.437 -0.592 0.360 RESID 655 (S): 2.694 -0.228 1.248 0.419 -0.775 0.082 RESID 656 (D): 2.747 -0.005 1.690 0.582 -1.019 0.531 RESID 657 (Y): 5.179 -0.326 -1.039 1.051 -2.009 -0.395 RESID 658 (R): 4.286 0.102 -2.641 0.148 3.655 -0.110 RESID 659 (F): 5.191 0.283 -0.762 0.304 3.523 1.326 RESID 660 (E): 3.535 -0.590 -2.455 1.756 -1.571 -0.149 RESID 661 (C): 4.845 -0.300 -0.897 0.060 1.817 -0.192 RESID 662 (I): 6.780 0.207 0.164 -0.285 1.348 -0.523 RESID 663 (C): 3.942 -0.249 0.619 1.387 3.081 -0.273 RESID 664 (G): -0.481 ----- -1.037 -0.165 ----- -0.185 RESID 665 (E): 1.484 -0.237 -0.694 1.032 0.115 0.697 RESID 666 (L): -0.265 0.006 -0.250 -0.872 0.285 -0.122 RESID 667 (D): -3.034 -0.423 -0.008 0.214 1.816 -0.323 RESID 668 (Q): 3.130 -0.491 0.443 0.448 -1.848 0.317 RESID 669 (I): -1.309 -0.107 -0.899 -1.329 -0.674 -0.539 RESID 670 (D): 4.832 0.017 -0.616 -2.866 0.631 -0.234 RESID 671 (R): 0.530 -0.371 -0.014 -0.366 -2.275 0.706 RESID 672 (K): 2.800 -0.437 ----- 2.628 -0.636 0.299 RESID 673 (P): ----- 0.029 1.256 1.073 0.481 ----- RESID 674 (R): 2.295 0.742 -0.589 0.553 3.273 0.713 RESID 675 (V): -2.169 0.646 -3.951 -1.633 2.706 0.636 RESID 676 (Q): 1.264 -0.703 -0.569 -1.385 1.901 -0.708 RESID 677 (C): 2.046 -0.594 0.426 0.477 4.848 -0.330 RESID 678 (L): 4.070 -0.493 -0.779 -0.671 0.751 -0.014 RESID 679 (K): 1.372 0.151 -0.659 -0.131 -0.243 0.256 RESID 680 (C): 4.736 -0.185 1.793 1.511 3.392 0.630 RESID 681 (H): -4.193 0.192 0.394 0.740 -0.717 -0.910 RESID 682 (L): 3.391 -0.058 1.594 3.200 0.533 0.917 RESID 683 (W): -1.509 0.323 -1.118 1.151 1.296 0.355 RESID 684 (Q): -5.249 -0.832 1.584 0.353 -1.063 -0.033 RESID 685 (H): 1.379 0.394 0.293 0.069 0.759 1.279 RESID 686 (A): -2.600 -0.376 -0.522 -0.645 -1.091 -0.164 RESID 687 (K): -2.490 -0.184 1.223 0.145 0.251 0.820 RESID 688 (C): 1.169 -0.558 0.362 1.462 3.963 -1.532 RESID 689 (V): -8.205 0.016 0.162 -1.054 -1.207 -0.434 RESID 690 (N): 0.995 -0.145 -0.288 -0.672 0.104 0.109 RESID 691 (Y): 0.241 -0.119 1.029 0.106 -1.498 0.576 RESID 692 (D): 6.729 -0.417 -0.642 0.550 -2.216 -0.038 RESID 693 (E): 3.160 -0.071 -0.884 -1.087 -0.216 -0.091 RESID 694 (K): 0.634 0.069 -1.057 -1.394 -0.659 0.426 RESID 695 (N): 2.509 -0.139 -0.575 -0.126 -0.613 0.066 RESID 696 (L): -0.471 -0.277 0.261 -0.425 -0.095 0.385 RESID 697 (K): -0.505 -0.141 0.179 -1.113 -0.052 0.542 RESID 698 (I): 0.285 -0.127 -0.760 0.133 -0.627 0.063 RESID 699 (K): 2.341 -0.024 ----- -0.764 1.328 0.093 RESID 700 (P): ----- 0.225 -0.482 0.273 0.556 ----- RESID 701 (F): 7.500 -0.319 -1.041 1.449 -0.999 0.889 RESID 702 (Y): 2.801 0.184 -1.982 -1.881 -0.552 -1.263 RESID 703 (C): 4.117 -0.521 ----- 0.803 1.430 0.758 RESID 704 (P): ----- -0.168 0.855 0.110 0.386 ----- RESID 705 (H): -1.962 -0.121 0.821 -1.562 0.056 -0.551 RESID 706 (C): 6.037 -0.446 0.265 1.446 3.349 0.400 RESID 707 (L): -2.078 -0.193 0.307 -0.820 0.462 0.754 RESID 708 (V): -0.717 -0.282 -0.760 -0.542 1.246 -0.581 RESID 709 (A): -0.021 0.038 -0.844 -1.533 -0.276 -0.137 RESID 710 (M): 0.121 -0.049 -0.882 -1.595 -0.007 -0.035 RESID 711 (E): 7.079 0.271 ----- -2.305 0.782 0.058 RESID 712 (P): ----- -0.168 0.519 0.302 0.070 ----- RESID 713 (V): -1.525 0.005 0.163 -0.236 0.365 -0.033 RESID 714 (S): -3.162 -0.002 0.553 -1.372 1.061 -0.127 RESID 715 (T): -3.192 -0.225 0.161 -0.412 -0.573 -0.037 DATA CS_STAT_INFO N RMS: 3.493 ppm Count: 59 Average Difference: -1.306 +/- 3.267 ppm DATA CS_STAT_INFO HA RMS: 0.321 ppm Count: 64 Average Difference: 0.125 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 1.096 ppm Count: 59 Average Difference: 0.168 +/- 1.092 ppm DATA CS_STAT_INFO CA RMS: 1.142 ppm Count: 63 Average Difference: 0.060 +/- 1.149 ppm DATA CS_STAT_INFO CB RMS: 1.663 ppm Count: 62 Average Difference: -0.443 +/- 1.616 ppm DATA CS_STAT_INFO HN RMS: 0.559 ppm Count: 59 Average Difference: -0.085 +/- 0.557 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 123.270 -3.203 RESID 653 (N): HA 4.588 4.588 4.864 -0.276 RESID 653 (N): C 175.383 175.383 174.535 0.848 RESID 653 (N): CA 53.194 53.194 53.725 -0.531 RESID 653 (N): CB 38.813 38.813 38.745 0.068 RESID 653 (N): H 8.357 8.357 8.541 -0.184 RESID 654 (T): N 113.812 113.812 115.798 -1.986 RESID 654 (T): HA 4.260 4.260 4.476 -0.216 RESID 654 (T): C 174.825 174.825 174.011 0.814 RESID 654 (T): CA 61.806 61.806 62.341 -0.535 RESID 654 (T): CB 69.645 69.645 69.763 -0.118 RESID 654 (T): H 8.040 8.040 8.225 -0.185 RESID 655 (S): N 117.231 117.231 120.440 -3.209 RESID 655 (S): HA 4.367 4.367 4.457 -0.090 RESID 655 (S): C 174.218 174.218 173.245 0.973 RESID 655 (S): CA 58.681 58.681 58.016 0.665 RESID 655 (S): CB 63.586 63.586 63.455 0.131 RESID 655 (S): H 8.277 8.277 8.479 -0.202 RESID 656 (D): N 121.799 121.799 122.386 -0.587 RESID 656 (D): HA 4.531 4.531 4.421 0.110 RESID 656 (D): C 175.250 175.250 175.533 -0.283 RESID 656 (D): CA 54.385 54.385 54.500 -0.115 RESID 656 (D): CB 41.069 41.069 41.552 -0.483 RESID 656 (D): H 8.197 8.197 7.418 0.779 RESID 657 (Y): N 122.165 122.165 122.744 -0.579 RESID 657 (Y): HA 4.446 4.446 4.507 -0.061 RESID 657 (Y): C 174.607 174.607 175.540 -0.933 RESID 657 (Y): CA 58.688 58.688 57.270 1.418 RESID 657 (Y): CB 39.025 39.025 38.244 0.781 RESID 657 (Y): H 8.023 8.023 8.667 -0.644 RESID 658 (R): N 128.309 128.309 125.576 2.733 RESID 658 (R): HA 4.377 4.377 3.981 0.396 RESID 658 (R): C 172.871 172.871 175.643 -2.772 RESID 658 (R): CA 55.440 55.440 55.479 -0.039 RESID 658 (R): CB 32.262 32.262 28.684 3.578 RESID 658 (R): H 8.637 8.637 8.400 0.236 RESID 659 (F): N 125.304 125.304 121.103 4.201 RESID 659 (F): HA 4.925 4.925 4.399 0.526 RESID 659 (F): C 174.558 174.558 175.040 -0.482 RESID 659 (F): CA 56.471 56.471 56.290 0.181 RESID 659 (F): CB 41.719 41.719 36.741 4.978 RESID 659 (F): H 8.551 8.551 7.163 1.388 RESID 660 (E): N 128.804 128.804 120.443 8.361 RESID 660 (E): HA 3.954 3.954 4.638 -0.684 RESID 660 (E): C 172.361 172.361 175.070 -2.709 RESID 660 (E): CA 56.471 56.471 54.415 2.056 RESID 660 (E): CB 31.644 31.644 33.713 -2.069 RESID 660 (E): H 7.833 7.833 7.683 0.150 RESID 661 (C): N 127.001 127.001 119.749 7.252 RESID 661 (C): HA 4.358 4.358 4.717 -0.359 RESID 661 (C): C 176.221 176.221 176.655 -0.434 RESID 661 (C): CA 59.045 59.045 57.527 1.518 RESID 661 (C): CB 30.839 30.839 28.788 2.051 RESID 661 (C): H 8.356 8.356 8.615 -0.259 RESID 662 (I): N 127.765 127.765 120.774 6.991 RESID 662 (I): HA 4.128 4.128 3.849 0.279 RESID 662 (I): C 176.439 176.439 176.792 -0.353 RESID 662 (I): CA 63.306 63.306 63.741 -0.435 RESID 662 (I): CB 38.462 38.462 37.449 1.013 RESID 662 (I): H 8.075 8.075 8.556 -0.481 RESID 663 (C): N 120.000 120.000 118.442 1.558 RESID 663 (C): HA 4.538 4.538 4.714 -0.176 RESID 663 (C): C 177.046 177.046 176.301 0.745 RESID 663 (C): CA 58.892 58.892 59.016 -0.124 RESID 663 (C): CB 30.994 30.994 28.505 2.489 RESID 663 (C): H 7.661 7.661 8.234 -0.573 RESID 664 (G): N 110.372 110.372 112.205 -1.833 RESID 664 (G): C 173.818 173.818 174.497 -0.679 RESID 664 (G): CA 45.859 45.859 45.239 0.620 RESID 664 (G): H 7.855 7.855 8.271 -0.416 RESID 665 (E): N 122.002 122.002 120.077 1.925 RESID 665 (E): HA 4.353 4.353 4.389 -0.036 RESID 665 (E): C 175.990 175.990 176.713 -0.723 RESID 665 (E): CA 56.286 56.286 57.732 -1.446 RESID 665 (E): CB 31.276 31.276 30.729 0.547 RESID 665 (E): H 8.276 8.276 8.201 0.075 RESID 666 (L): N 122.355 122.355 116.447 5.908 RESID 666 (L): HA 4.349 4.349 4.539 -0.190 RESID 666 (L): C 176.816 176.816 175.110 1.706 RESID 666 (L): CA 54.595 54.595 53.710 0.885 RESID 666 (L): CB 42.549 42.549 45.634 -3.085 RESID 666 (L): H 8.341 8.341 8.245 0.096 RESID 667 (D): N 121.075 121.075 116.244 4.831 RESID 667 (D): HA 4.046 4.046 4.557 -0.511 RESID 667 (D): C 175.432 175.432 175.102 0.330 RESID 667 (D): CA 54.172 54.172 53.556 0.616 RESID 667 (D): CB 41.069 41.069 41.666 -0.597 RESID 667 (D): H 8.325 8.325 8.372 -0.047 RESID 668 (Q): N 121.978 121.978 118.536 3.442 RESID 668 (Q): HA 4.197 4.197 4.383 -0.186 RESID 668 (Q): C 175.420 175.420 176.655 -1.235 RESID 668 (Q): CA 55.225 55.225 55.236 -0.011 RESID 668 (Q): CB 30.149 30.149 30.210 -0.061 RESID 668 (Q): H 8.083 8.083 7.808 0.275 RESID 669 (I): N 120.079 120.079 121.921 -1.842 RESID 669 (I): HA 3.878 3.878 4.017 -0.139 RESID 669 (I): C 175.347 175.347 177.977 -2.630 RESID 669 (I): CA 61.499 61.499 64.193 -2.694 RESID 669 (I): CB 37.123 37.123 37.867 -0.744 RESID 669 (I): H 8.155 8.155 8.423 -0.268 RESID 670 (D): N 123.410 123.410 117.651 5.759 RESID 670 (D): HA 4.426 4.426 4.245 0.181 RESID 670 (D): C 176.124 176.124 177.674 -1.550 RESID 670 (D): CA 53.609 53.609 56.686 -3.077 RESID 670 (D): CB 41.139 41.139 40.078 1.061 RESID 670 (D): H 7.992 7.992 8.241 -0.249 RESID 671 (R): N 118.285 118.285 120.487 -2.202 RESID 671 (R): HA 4.169 4.169 4.510 -0.341 RESID 671 (R): C 176.476 176.476 176.253 0.223 RESID 671 (R): CA 56.038 56.038 56.458 -0.420 RESID 671 (R): CB 29.552 29.552 31.734 -2.182 RESID 671 (R): H 8.274 8.274 8.044 0.230 RESID 672 (K): N 122.196 122.196 120.513 1.683 RESID 672 (K): HA 4.486 4.486 4.623 -0.137 RESID 672 (K): CA 54.947 54.947 52.666 2.281 RESID 672 (K): CB 32.262 32.262 31.556 0.706 RESID 672 (K): H 8.060 8.060 7.895 0.165 RESID 673 (P): HA 4.398 4.398 4.413 -0.015 RESID 673 (P): C 177.204 177.204 176.029 1.175 RESID 673 (P): CA 63.964 63.964 62.878 1.086 RESID 673 (P): CB 32.538 32.538 32.383 0.155 RESID 674 (R): N 123.076 123.076 119.812 3.264 RESID 674 (R): HA 5.488 5.488 4.766 0.722 RESID 674 (R): C 174.473 174.473 174.830 -0.357 RESID 674 (R): CA 54.984 54.984 54.158 0.826 RESID 674 (R): CB 35.552 35.552 32.517 3.035 RESID 674 (R): H 8.982 8.982 8.133 0.849 RESID 675 (V): N 116.941 116.941 119.246 -2.305 RESID 675 (V): HA 4.450 4.450 3.564 0.886 RESID 675 (V): C 171.342 171.342 174.975 -3.633 RESID 675 (V): CA 59.526 59.526 60.088 -0.562 RESID 675 (V): CB 35.310 35.310 33.000 2.310 RESID 675 (V): H 9.109 9.109 8.324 0.785 RESID 676 (Q): N 126.293 126.293 126.198 0.095 RESID 676 (Q): HA 4.053 4.053 4.823 -0.770 RESID 676 (Q): C 174.910 174.910 175.874 -0.964 RESID 676 (Q): CA 53.209 53.209 55.185 -1.976 RESID 676 (Q): CB 29.100 29.100 27.231 1.869 RESID 676 (Q): H 7.755 7.755 8.204 -0.450 RESID 677 (C): N 128.217 128.217 125.932 2.285 RESID 677 (C): HA 4.073 4.073 4.779 -0.706 RESID 677 (C): C 177.471 177.471 176.618 0.853 RESID 677 (C): CA 59.449 59.449 58.535 0.914 RESID 677 (C): CB 30.727 30.727 25.484 5.243 RESID 677 (C): H 8.366 8.366 8.681 -0.315 RESID 678 (L): N 131.279 131.279 126.767 4.512 RESID 678 (L): HA 3.838 3.838 4.034 -0.196 RESID 678 (L): C 176.718 176.718 177.554 -0.836 RESID 678 (L): CA 56.849 56.849 57.215 -0.366 RESID 678 (L): CB 42.054 42.054 41.411 0.643 RESID 678 (L): H 8.304 8.304 8.162 0.142 RESID 679 (K): N 120.707 120.707 118.290 2.417 RESID 679 (K): HA 4.335 4.335 4.193 0.142 RESID 679 (K): C 176.160 176.160 177.004 -0.844 RESID 679 (K): CA 57.986 57.986 57.950 0.036 RESID 679 (K): CB 33.037 33.037 32.823 0.214 RESID 679 (K): H 8.752 8.752 8.261 0.491 RESID 680 (C): N 118.211 118.211 113.758 4.453 RESID 680 (C): HA 4.466 4.466 4.759 -0.293 RESID 680 (C): C 176.306 176.306 174.553 1.753 RESID 680 (C): CA 59.174 59.174 57.593 1.581 RESID 680 (C): CB 31.346 31.346 28.060 3.286 RESID 680 (C): H 8.230 8.230 7.703 0.527 RESID 681 (H): N 113.392 113.392 117.674 -4.282 RESID 681 (H): HA 4.204 4.204 3.865 0.339 RESID 681 (H): C 173.478 173.478 173.045 0.433 RESID 681 (H): CA 56.990 56.990 56.776 0.214 RESID 681 (H): CB 26.556 26.556 27.188 -0.632 RESID 681 (H): H 7.149 7.149 8.148 -0.999 RESID 682 (L): N 124.066 124.066 121.136 2.930 RESID 682 (L): HA 4.295 4.295 4.282 0.013 RESID 682 (L): C 176.670 176.670 175.039 1.631 RESID 682 (L): CA 56.227 56.227 52.904 3.323 RESID 682 (L): CB 44.035 44.035 42.698 1.337 RESID 682 (L): H 8.172 8.172 7.431 0.741 RESID 683 (W): N 124.208 124.208 126.733 -2.525 RESID 683 (W): HA 5.091 5.091 4.680 0.411 RESID 683 (W): C 174.133 174.133 175.093 -0.960 RESID 683 (W): CA 56.723 56.723 55.650 1.073 RESID 683 (W): CB 31.814 31.814 28.771 3.043 RESID 683 (W): H 8.666 8.666 8.464 0.202 RESID 684 (Q): N 114.943 114.943 120.542 -5.599 RESID 684 (Q): HA 3.965 3.965 4.613 -0.648 RESID 684 (Q): C 176.002 176.002 174.949 1.053 RESID 684 (Q): CA 54.595 54.595 53.636 0.959 RESID 684 (Q): CB 32.755 32.755 33.449 -0.694 RESID 684 (Q): H 8.655 8.655 8.321 0.334 RESID 685 (H): N 121.485 121.485 117.494 3.991 RESID 685 (H): HA 5.011 5.011 4.800 0.211 RESID 685 (H): C 175.990 175.990 175.071 0.919 RESID 685 (H): CA 58.024 58.024 55.263 2.761 RESID 685 (H): CB 31.454 31.454 32.520 -1.066 RESID 685 (H): H 9.487 9.487 8.293 1.194 RESID 686 (A): N 125.728 125.728 127.111 -1.383 RESID 686 (A): HA 3.702 3.702 4.175 -0.473 RESID 686 (A): C 179.000 179.000 179.099 -0.099 RESID 686 (A): CA 55.158 55.158 56.067 -0.909 RESID 686 (A): CB 17.858 17.858 19.115 -1.257 RESID 686 (A): H 8.436 8.436 8.717 -0.281 RESID 687 (K): N 116.216 116.216 118.704 -2.488 RESID 687 (K): HA 4.124 4.124 4.324 -0.200 RESID 687 (K): C 180.129 180.129 179.195 0.934 RESID 687 (K): CA 58.681 58.681 58.734 -0.053 RESID 687 (K): CB 32.262 32.262 32.012 0.250 RESID 687 (K): H 9.407 9.407 8.533 0.874 RESID 688 (C): N 117.136 117.136 115.831 1.305 RESID 688 (C): HA 3.929 3.929 4.368 -0.439 RESID 688 (C): C 176.439 176.439 176.206 0.233 RESID 688 (C): CA 62.584 62.584 61.360 1.224 RESID 688 (C): CB 30.149 30.149 26.332 3.817 RESID 688 (C): H 6.702 6.702 8.541 -1.839 RESID 689 (V): N 106.705 106.705 115.180 -8.475 RESID 689 (V): HA 4.414 4.414 4.474 -0.060 RESID 689 (V): C 175.007 175.007 175.285 -0.278 RESID 689 (V): CA 60.160 60.160 61.033 -0.873 RESID 689 (V): CB 30.924 30.924 32.032 -1.108 RESID 689 (V): H 6.932 6.932 7.567 -0.635 RESID 690 (N): N 117.807 117.807 115.732 2.075 RESID 690 (N): HA 4.266 4.266 4.344 -0.078 RESID 690 (N): C 173.405 173.405 174.548 -1.143 RESID 690 (N): CA 54.147 54.147 54.797 -0.650 RESID 690 (N): CB 37.094 37.094 36.748 0.346 RESID 690 (N): H 7.770 7.770 7.686 0.084 RESID 691 (Y): N 120.010 120.010 120.587 -0.577 RESID 691 (Y): HA 4.440 4.440 4.649 -0.209 RESID 691 (Y): C 174.073 174.073 173.684 0.389 RESID 691 (Y): CA 57.695 57.695 58.112 -0.417 RESID 691 (Y): CB 40.575 40.575 41.344 -0.769 RESID 691 (Y): H 8.271 8.271 8.179 0.092 RESID 692 (D): N 126.612 126.612 119.447 7.165 RESID 692 (D): HA 4.365 4.365 4.779 -0.414 RESID 692 (D): C 175.663 175.663 175.167 0.496 RESID 692 (D): CA 52.834 52.834 52.454 0.380 RESID 692 (D): CB 41.374 41.374 43.641 -2.267 RESID 692 (D): H 7.799 7.799 7.463 0.336 RESID 693 (E): N 125.198 125.198 116.126 9.072 RESID 693 (E): HA 3.924 3.924 4.215 -0.291 RESID 693 (E): C 177.119 177.119 178.290 -1.171 RESID 693 (E): CA 58.188 58.188 58.713 -0.525 RESID 693 (E): CB 29.097 29.097 29.498 -0.401 RESID 693 (E): H 8.792 8.792 8.640 0.152 RESID 694 (K): N 120.048 120.048 119.312 0.736 RESID 694 (K): HA 4.070 4.070 4.044 0.026 RESID 694 (K): C 177.168 177.168 178.034 -0.866 RESID 694 (K): CA 57.554 57.554 58.651 -1.097 RESID 694 (K): CB 31.487 31.487 32.200 -0.713 RESID 694 (K): H 8.294 8.294 7.957 0.337 RESID 695 (N): N 117.271 117.271 114.238 3.033 RESID 695 (N): HA 4.610 4.610 4.708 -0.098 RESID 695 (N): C 175.517 175.517 176.655 -1.138 RESID 695 (N): CA 52.975 52.975 53.343 -0.367 RESID 695 (N): CB 38.673 38.673 39.226 -0.553 RESID 695 (N): H 7.809 7.809 8.073 -0.264 RESID 696 (L): N 122.015 122.015 122.062 -0.047 RESID 696 (L): HA 4.208 4.208 4.711 -0.503 RESID 696 (L): C 177.823 177.823 177.591 0.232 RESID 696 (L): CA 57.202 57.202 57.892 -0.690 RESID 696 (L): CB 42.125 42.125 42.444 -0.319 RESID 696 (L): H 7.764 7.764 7.391 0.373 RESID 697 (K): N 116.437 116.437 116.957 -0.520 RESID 697 (K): HA 4.137 4.137 4.300 -0.163 RESID 697 (K): C 176.536 176.536 176.304 0.232 RESID 697 (K): CA 56.957 56.957 57.841 -0.884 RESID 697 (K): CB 32.051 32.051 32.153 -0.102 RESID 697 (K): H 8.277 8.277 7.768 0.509 RESID 698 (I): N 117.807 117.807 117.824 -0.017 RESID 698 (I): HA 4.067 4.067 4.190 -0.123 RESID 698 (I): C 175.700 175.700 176.244 -0.544 RESID 698 (I): CA 61.827 61.827 61.254 0.573 RESID 698 (I): CB 39.166 39.166 39.725 -0.559 RESID 698 (I): H 7.650 7.650 7.408 0.242 RESID 699 (K): N 123.286 123.286 121.018 2.268 RESID 699 (K): HA 4.755 4.755 4.567 0.188 RESID 699 (K): CA 53.397 53.397 54.494 -1.097 RESID 699 (K): CB 33.601 33.601 32.297 1.304 RESID 699 (K): H 8.121 8.121 8.071 0.050 RESID 700 (P): HA 4.250 4.250 3.776 0.474 RESID 700 (P): C 175.213 175.213 175.543 -0.330 RESID 700 (P): CA 62.800 62.800 62.935 -0.135 RESID 700 (P): CB 32.722 32.722 31.706 1.016 RESID 701 (F): N 122.959 122.959 116.880 6.079 RESID 701 (F): HA 4.247 4.247 4.404 -0.157 RESID 701 (F): C 171.657 171.657 172.915 -1.258 RESID 701 (F): CA 58.140 58.140 54.797 3.343 RESID 701 (F): CB 39.448 39.448 41.344 -1.896 RESID 701 (F): H 8.042 8.042 7.249 0.793 RESID 702 (Y): N 123.854 123.854 119.677 4.177 RESID 702 (Y): HA 5.030 5.030 4.780 0.250 RESID 702 (Y): C 173.915 173.915 175.079 -1.164 RESID 702 (Y): CA 54.806 54.806 56.697 -1.891 RESID 702 (Y): CB 41.069 41.069 42.163 -1.093 RESID 702 (Y): H 6.754 6.754 7.883 -1.129 RESID 703 (C): N 124.963 124.963 119.586 5.377 RESID 703 (C): HA 4.253 4.253 4.949 -0.696 RESID 703 (C): CA 57.300 57.300 55.213 2.087 RESID 703 (C): CB 28.951 28.951 28.183 0.768 RESID 703 (C): H 9.298 9.298 8.525 0.773 RESID 704 (P): HA 4.047 4.047 4.202 -0.155 RESID 704 (P): C 178.818 178.818 178.140 0.678 RESID 704 (P): CA 65.651 65.651 65.561 0.090 RESID 704 (P): CB 31.991 31.991 31.691 0.300 RESID 705 (H): N 115.532 115.532 118.111 -2.579 RESID 705 (H): HA 4.282 4.282 4.325 -0.043 RESID 705 (H): C 177.689 177.689 177.152 0.537 RESID 705 (H): CA 58.646 58.646 60.650 -2.004 RESID 705 (H): CB 29.726 29.726 29.724 0.002 RESID 705 (H): H 7.843 7.843 8.568 -0.725 RESID 706 (C): N 124.314 124.314 118.535 5.779 RESID 706 (C): HA 3.771 3.771 4.139 -0.368 RESID 706 (C): C 177.204 177.204 177.084 0.120 RESID 706 (C): CA 64.247 64.247 63.103 1.143 RESID 706 (C): CB 29.443 29.443 26.055 3.389 RESID 706 (C): H 8.442 8.442 7.962 0.480 RESID 707 (L): N 119.208 119.208 120.787 -1.579 RESID 707 (L): HA 3.750 3.750 3.961 -0.211 RESID 707 (L): C 178.903 178.903 179.199 -0.296 RESID 707 (L): CA 57.202 57.202 58.134 -0.932 RESID 707 (L): CB 41.983 41.983 41.555 0.428 RESID 707 (L): H 8.162 8.162 7.488 0.674 RESID 708 (V): N 116.959 116.959 118.122 -1.163 RESID 708 (V): HA 3.749 3.749 3.915 -0.166 RESID 708 (V): C 176.876 176.876 178.451 -1.575 RESID 708 (V): CA 64.077 64.077 65.832 -1.755 RESID 708 (V): CB 31.984 31.984 31.608 0.376 RESID 708 (V): H 7.161 7.161 7.862 -0.701 RESID 709 (A): N 122.758 122.758 121.271 1.487 RESID 709 (A): HA 4.113 4.113 4.044 0.069 RESID 709 (A): C 177.859 177.859 178.483 -0.624 RESID 709 (A): CA 52.693 52.693 54.097 -1.404 RESID 709 (A): CB 18.736 18.736 18.807 -0.071 RESID 709 (A): H 7.408 7.408 7.268 0.140 RESID 710 (M): N 117.242 117.242 116.356 0.886 RESID 710 (M): HA 4.197 4.197 4.325 -0.128 RESID 710 (M): C 175.832 175.832 176.510 -0.678 RESID 710 (M): CA 55.557 55.557 56.802 -1.245 RESID 710 (M): CB 33.440 33.440 33.087 0.353 RESID 710 (M): H 7.586 7.586 7.509 0.077 RESID 711 (E): N 122.546 122.546 119.945 2.601 RESID 711 (E): HA 4.387 4.387 4.466 -0.079 RESID 711 (E): CA 54.384 54.384 54.350 0.034 RESID 711 (E): CB 29.444 29.444 29.680 -0.236 RESID 711 (E): H 7.828 7.828 7.482 0.346 RESID 712 (P): HA 4.332 4.332 4.528 -0.196 RESID 712 (P): C 176.876 176.876 176.535 0.341 RESID 712 (P): CA 62.994 62.994 62.760 0.235 RESID 712 (P): CB 31.922 31.922 32.259 -0.337 RESID 713 (V): N 120.328 120.328 118.815 1.513 RESID 713 (V): HA 3.993 3.993 4.223 -0.230 RESID 713 (V): C 176.257 176.257 176.151 0.106 RESID 713 (V): CA 62.133 62.133 62.321 -0.188 RESID 713 (V): CB 32.615 32.615 32.401 0.214 RESID 713 (V): H 8.157 8.157 8.018 0.139 RESID 714 (S): N 119.503 119.503 119.368 0.135 RESID 714 (S): HA 4.440 4.440 4.517 -0.077 RESID 714 (S): C 174.619 174.619 174.560 0.059 RESID 714 (S): CA 57.976 57.976 58.062 -0.086 RESID 714 (S): CB 63.816 63.816 63.768 0.048 RESID 714 (S): H 8.368 8.368 8.388 -0.020 RESID 715 (T): N 116.281 116.281 119.072 -2.791 RESID 715 (T): HA 4.261 4.261 4.408 -0.147 RESID 715 (T): C 173.559 173.559 174.451 -0.892 RESID 715 (T): CA 61.499 61.499 62.316 -0.817 RESID 715 (T): CB 69.476 69.476 69.639 -0.163 RESID 715 (T): H 8.141 8.141 8.333 -0.192 N HA C CA CB H RESID 654 (T): -1.986 -0.216 0.814 -0.535 -0.118 -0.185 RESID 655 (S): -3.209 -0.090 0.973 0.665 0.131 -0.202 RESID 656 (D): -0.587 0.110 -0.283 -0.115 -0.483 0.779 RESID 657 (Y): -0.579 -0.061 -0.933 1.418 0.781 -0.644 RESID 658 (R): 2.733 0.396 -2.772 -0.039 3.578 0.236 RESID 659 (F): 4.201 0.526 -0.482 0.181 4.978 1.388 RESID 660 (E): 8.361 -0.684 -2.709 2.056 -2.069 0.150 RESID 661 (C): 7.252 -0.359 -0.434 1.518 2.051 -0.259 RESID 662 (I): 6.991 0.279 -0.353 -0.435 1.013 -0.481 RESID 663 (C): 1.558 -0.176 0.745 -0.124 2.489 -0.573 RESID 664 (G): -1.833 ----- -0.679 0.620 ----- -0.416 RESID 665 (E): 1.925 -0.036 -0.723 -1.446 0.547 0.075 RESID 666 (L): 5.908 -0.190 1.706 0.885 -3.085 0.096 RESID 667 (D): 4.831 -0.511 0.330 0.616 -0.597 -0.047 RESID 668 (Q): 3.442 -0.186 -1.235 -0.011 -0.061 0.275 RESID 669 (I): -1.842 -0.139 -2.630 -2.694 -0.744 -0.268 RESID 670 (D): 5.759 0.181 -1.550 -3.077 1.061 -0.249 RESID 671 (R): -2.202 -0.341 0.223 -0.420 -2.182 0.230 RESID 672 (K): 1.683 -0.137 ----- 2.281 0.706 0.165 RESID 673 (P): ----- -0.015 1.175 1.086 0.155 ----- RESID 674 (R): 3.264 0.722 -0.357 0.826 3.035 0.849 RESID 675 (V): -2.305 0.886 -3.633 -0.562 2.310 0.785 RESID 676 (Q): 0.095 -0.770 -0.964 -1.976 1.869 -0.450 RESID 677 (C): 2.285 -0.706 0.853 0.914 5.243 -0.315 RESID 678 (L): 4.512 -0.196 -0.836 -0.366 0.643 0.142 RESID 679 (K): 2.417 0.142 -0.844 0.036 0.214 0.491 RESID 680 (C): 4.453 -0.293 1.753 1.581 3.286 0.527 RESID 681 (H): -4.282 0.339 0.433 0.214 -0.632 -0.999 RESID 682 (L): 2.930 0.013 1.631 3.323 1.337 0.741 RESID 683 (W): -2.525 0.411 -0.960 1.073 3.043 0.202 RESID 684 (Q): -5.599 -0.648 1.053 0.959 -0.694 0.334 RESID 685 (H): 3.991 0.211 0.919 2.761 -1.066 1.194 RESID 686 (A): -1.383 -0.473 -0.099 -0.909 -1.257 -0.281 RESID 687 (K): -2.488 -0.200 0.934 -0.053 0.250 0.874 RESID 688 (C): 1.305 -0.439 0.233 1.224 3.817 -1.839 RESID 689 (V): -8.475 -0.060 -0.278 -0.873 -1.108 -0.635 RESID 690 (N): 2.075 -0.078 -1.143 -0.650 0.346 0.084 RESID 691 (Y): -0.577 -0.209 0.389 -0.417 -0.769 0.092 RESID 692 (D): 7.165 -0.414 0.496 0.380 -2.267 0.336 RESID 693 (E): 9.072 -0.291 -1.171 -0.525 -0.401 0.152 RESID 694 (K): 0.736 0.026 -0.866 -1.097 -0.713 0.337 RESID 695 (N): 3.033 -0.098 -1.138 -0.367 -0.553 -0.264 RESID 696 (L): -0.047 -0.503 0.232 -0.690 -0.319 0.373 RESID 697 (K): -0.520 -0.163 0.232 -0.884 -0.102 0.509 RESID 698 (I): -0.017 -0.123 -0.544 0.573 -0.559 0.242 RESID 699 (K): 2.268 0.188 ----- -1.097 1.304 0.050 RESID 700 (P): ----- 0.474 -0.330 -0.135 1.016 ----- RESID 701 (F): 6.079 -0.157 -1.258 3.343 -1.896 0.793 RESID 702 (Y): 4.177 0.250 -1.164 -1.891 -1.093 -1.129 RESID 703 (C): 5.377 -0.696 ----- 2.087 0.768 0.773 RESID 704 (P): ----- -0.155 0.678 0.090 0.300 ----- RESID 705 (H): -2.579 -0.043 0.537 -2.004 0.002 -0.725 RESID 706 (C): 5.779 -0.368 0.120 1.143 3.389 0.480 RESID 707 (L): -1.579 -0.211 -0.296 -0.932 0.428 0.674 RESID 708 (V): -1.163 -0.166 -1.575 -1.755 0.376 -0.701 RESID 709 (A): 1.487 0.069 -0.624 -1.404 -0.071 0.140 RESID 710 (M): 0.886 -0.128 -0.678 -1.245 0.353 0.077 RESID 711 (E): 2.601 -0.079 ----- 0.034 -0.236 0.346 RESID 712 (P): ----- -0.196 0.341 0.235 -0.337 ----- RESID 713 (V): 1.513 -0.230 0.106 -0.188 0.214 0.139 RESID 714 (S): 0.135 -0.077 0.059 -0.086 0.048 -0.020 RESID 715 (T): -2.791 -0.147 -0.892 -0.817 -0.163 -0.192 DATA CS_STAT_INFO N RMS: 3.852 ppm Count: 59 Average Difference: -1.365 +/- 3.633 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 64 Average Difference: 0.094 +/- 0.332 ppm DATA CS_STAT_INFO C RMS: 1.132 ppm Count: 59 Average Difference: 0.282 +/- 1.105 ppm DATA CS_STAT_INFO CA RMS: 1.302 ppm Count: 63 Average Difference: -0.028 +/- 1.312 ppm DATA CS_STAT_INFO CB RMS: 1.733 ppm Count: 62 Average Difference: -0.445 +/- 1.689 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 59 Average Difference: -0.069 +/- 0.574 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 122.663 -2.596 RESID 653 (N): HA 4.588 4.588 4.875 -0.287 RESID 653 (N): C 175.383 175.383 174.322 1.061 RESID 653 (N): CA 53.194 53.194 53.251 -0.057 RESID 653 (N): CB 38.813 38.813 38.420 0.393 RESID 653 (N): H 8.357 8.357 8.623 -0.266 RESID 654 (T): N 113.812 113.812 115.427 -1.615 RESID 654 (T): HA 4.260 4.260 4.676 -0.416 RESID 654 (T): C 174.825 174.825 173.726 1.099 RESID 654 (T): CA 61.806 61.806 61.908 -0.102 RESID 654 (T): CB 69.645 69.645 69.922 -0.277 RESID 654 (T): H 8.040 8.040 8.024 0.016 RESID 655 (S): N 117.231 117.231 120.358 -3.127 RESID 655 (S): HA 4.367 4.367 4.742 -0.375 RESID 655 (S): C 174.218 174.218 173.223 0.995 RESID 655 (S): CA 58.681 58.681 57.730 0.951 RESID 655 (S): CB 63.586 63.586 65.380 -1.794 RESID 655 (S): H 8.277 8.277 8.230 0.047 RESID 656 (D): N 121.799 121.799 120.624 1.175 RESID 656 (D): HA 4.531 4.531 4.733 -0.202 RESID 656 (D): C 175.250 175.250 174.609 0.641 RESID 656 (D): CA 54.385 54.385 53.503 0.882 RESID 656 (D): CB 41.069 41.069 42.433 -1.364 RESID 656 (D): H 8.197 8.197 8.208 -0.011 RESID 657 (Y): N 122.165 122.165 118.994 3.171 RESID 657 (Y): HA 4.446 4.446 4.376 0.070 RESID 657 (Y): C 174.607 174.607 176.090 -1.483 RESID 657 (Y): CA 58.688 58.688 58.348 0.340 RESID 657 (Y): CB 39.025 39.025 38.963 0.062 RESID 657 (Y): H 8.023 8.023 8.542 -0.519 RESID 658 (R): N 128.309 128.309 125.243 3.066 RESID 658 (R): HA 4.377 4.377 3.992 0.385 RESID 658 (R): C 172.871 172.871 175.669 -2.798 RESID 658 (R): CA 55.440 55.440 55.202 0.238 RESID 658 (R): CB 32.262 32.262 28.220 4.042 RESID 658 (R): H 8.637 8.637 8.713 -0.076 RESID 659 (F): N 125.304 125.304 120.394 4.910 RESID 659 (F): HA 4.925 4.925 4.353 0.572 RESID 659 (F): C 174.558 174.558 175.051 -0.493 RESID 659 (F): CA 56.471 56.471 56.122 0.349 RESID 659 (F): CB 41.719 41.719 36.759 4.960 RESID 659 (F): H 8.551 8.551 7.208 1.343 RESID 660 (E): N 128.804 128.804 120.837 7.967 RESID 660 (E): HA 3.954 3.954 4.580 -0.626 RESID 660 (E): C 172.361 172.361 174.852 -2.491 RESID 660 (E): CA 56.471 56.471 54.033 2.438 RESID 660 (E): CB 31.644 31.644 33.783 -2.139 RESID 660 (E): H 7.833 7.833 7.821 0.012 RESID 661 (C): N 127.001 127.001 120.746 6.255 RESID 661 (C): HA 4.358 4.358 4.703 -0.345 RESID 661 (C): C 176.221 176.221 177.554 -1.333 RESID 661 (C): CA 59.045 59.045 58.376 0.669 RESID 661 (C): CB 30.839 30.839 28.528 2.311 RESID 661 (C): H 8.356 8.356 8.817 -0.461 RESID 662 (I): N 127.765 127.765 122.221 5.544 RESID 662 (I): HA 4.128 4.128 3.963 0.165 RESID 662 (I): C 176.439 176.439 176.558 -0.119 RESID 662 (I): CA 63.306 63.306 63.918 -0.612 RESID 662 (I): CB 38.462 38.462 37.364 1.097 RESID 662 (I): H 8.075 8.075 8.790 -0.715 RESID 663 (C): N 120.000 120.000 117.304 2.696 RESID 663 (C): HA 4.538 4.538 4.779 -0.241 RESID 663 (C): C 177.046 177.046 176.097 0.949 RESID 663 (C): CA 58.892 58.892 58.326 0.566 RESID 663 (C): CB 30.994 30.994 27.368 3.626 RESID 663 (C): H 7.661 7.661 8.336 -0.675 RESID 664 (G): N 110.372 110.372 110.989 -0.617 RESID 664 (G): C 173.818 173.818 173.512 0.306 RESID 664 (G): CA 45.859 45.859 45.720 0.139 RESID 664 (G): H 7.855 7.855 7.867 -0.012 RESID 665 (E): N 122.002 122.002 120.066 1.936 RESID 665 (E): HA 4.353 4.353 4.500 -0.147 RESID 665 (E): C 175.990 175.990 175.815 0.175 RESID 665 (E): CA 56.286 56.286 55.230 1.056 RESID 665 (E): CB 31.276 31.276 32.338 -1.062 RESID 665 (E): H 8.276 8.276 8.223 0.053 RESID 666 (L): N 122.355 122.355 123.420 -1.065 RESID 666 (L): HA 4.349 4.349 4.242 0.107 RESID 666 (L): C 176.816 176.816 177.134 -0.318 RESID 666 (L): CA 54.595 54.595 55.528 -0.933 RESID 666 (L): CB 42.549 42.549 42.302 0.247 RESID 666 (L): H 8.341 8.341 8.424 -0.083 RESID 667 (D): N 121.075 121.075 118.348 2.727 RESID 667 (D): HA 4.046 4.046 4.419 -0.373 RESID 667 (D): C 175.432 175.432 175.306 0.126 RESID 667 (D): CA 54.172 54.172 53.128 1.044 RESID 667 (D): CB 41.069 41.069 39.404 1.665 RESID 667 (D): H 8.325 8.325 8.641 -0.316 RESID 668 (Q): N 121.978 121.978 115.194 6.784 RESID 668 (Q): HA 4.197 4.197 4.653 -0.456 RESID 668 (Q): C 175.420 175.420 175.532 -0.112 RESID 668 (Q): CA 55.225 55.225 54.238 0.987 RESID 668 (Q): CB 30.149 30.149 32.094 -1.945 RESID 668 (Q): H 8.083 8.083 7.369 0.714 RESID 669 (I): N 120.079 120.079 121.324 -1.245 RESID 669 (I): HA 3.878 3.878 4.299 -0.421 RESID 669 (I): C 175.347 175.347 176.322 -0.975 RESID 669 (I): CA 61.499 61.499 61.953 -0.454 RESID 669 (I): CB 37.123 37.123 38.083 -0.960 RESID 669 (I): H 8.155 8.155 8.579 -0.424 RESID 670 (D): N 123.410 123.410 119.547 3.863 RESID 670 (D): HA 4.426 4.426 4.388 0.038 RESID 670 (D): C 176.124 176.124 177.062 -0.938 RESID 670 (D): CA 53.609 53.609 56.363 -2.754 RESID 670 (D): CB 41.139 41.139 40.928 0.211 RESID 670 (D): H 7.992 7.992 8.007 -0.015 RESID 671 (R): N 118.285 118.285 118.841 -0.556 RESID 671 (R): HA 4.169 4.169 4.343 -0.174 RESID 671 (R): C 176.476 176.476 176.342 0.134 RESID 671 (R): CA 56.038 56.038 56.938 -0.900 RESID 671 (R): CB 29.552 29.552 32.398 -2.846 RESID 671 (R): H 8.274 8.274 7.665 0.609 RESID 672 (K): N 122.196 122.196 119.902 2.294 RESID 672 (K): HA 4.486 4.486 4.866 -0.380 RESID 672 (K): CA 54.947 54.947 52.216 2.731 RESID 672 (K): CB 32.262 32.262 32.592 -0.330 RESID 672 (K): H 8.060 8.060 7.780 0.280 RESID 673 (P): HA 4.398 4.398 4.332 0.066 RESID 673 (P): C 177.204 177.204 175.605 1.599 RESID 673 (P): CA 63.964 63.964 63.739 0.225 RESID 673 (P): CB 32.538 32.538 31.851 0.687 RESID 674 (R): N 123.076 123.076 120.417 2.659 RESID 674 (R): HA 5.488 5.488 4.692 0.796 RESID 674 (R): C 174.473 174.473 174.433 0.040 RESID 674 (R): CA 54.984 54.984 54.558 0.426 RESID 674 (R): CB 35.552 35.552 33.444 2.108 RESID 674 (R): H 8.982 8.982 8.022 0.960 RESID 675 (V): N 116.941 116.941 116.666 0.275 RESID 675 (V): HA 4.450 4.450 4.252 0.198 RESID 675 (V): C 171.342 171.342 175.065 -3.723 RESID 675 (V): CA 59.526 59.526 60.152 -0.626 RESID 675 (V): CB 35.310 35.310 34.823 0.487 RESID 675 (V): H 9.109 9.109 8.707 0.402 RESID 676 (Q): N 126.293 126.293 125.196 1.097 RESID 676 (Q): HA 4.053 4.053 4.797 -0.744 RESID 676 (Q): C 174.910 174.910 175.789 -0.879 RESID 676 (Q): CA 53.209 53.209 55.516 -2.307 RESID 676 (Q): CB 29.100 29.100 27.335 1.765 RESID 676 (Q): H 7.755 7.755 8.601 -0.846 RESID 677 (C): N 128.217 128.217 125.936 2.281 RESID 677 (C): HA 4.073 4.073 4.697 -0.624 RESID 677 (C): C 177.471 177.471 176.795 0.676 RESID 677 (C): CA 59.449 59.449 58.679 0.770 RESID 677 (C): CB 30.727 30.727 25.571 5.156 RESID 677 (C): H 8.366 8.366 8.775 -0.409 RESID 678 (L): N 131.279 131.279 126.322 4.957 RESID 678 (L): HA 3.838 3.838 4.005 -0.167 RESID 678 (L): C 176.718 176.718 177.294 -0.576 RESID 678 (L): CA 56.849 56.849 57.748 -0.899 RESID 678 (L): CB 42.054 42.054 41.370 0.684 RESID 678 (L): H 8.304 8.304 8.138 0.166 RESID 679 (K): N 120.707 120.707 117.847 2.860 RESID 679 (K): HA 4.335 4.335 4.211 0.124 RESID 679 (K): C 176.160 176.160 177.184 -1.024 RESID 679 (K): CA 57.986 57.986 58.006 -0.020 RESID 679 (K): CB 33.037 33.037 32.842 0.195 RESID 679 (K): H 8.752 8.752 8.292 0.460 RESID 680 (C): N 118.211 118.211 114.525 3.686 RESID 680 (C): HA 4.466 4.466 4.623 -0.157 RESID 680 (C): C 176.306 176.306 174.566 1.740 RESID 680 (C): CA 59.174 59.174 57.385 1.789 RESID 680 (C): CB 31.346 31.346 28.109 3.237 RESID 680 (C): H 8.230 8.230 7.651 0.579 RESID 681 (H): N 113.392 113.392 118.993 -5.601 RESID 681 (H): HA 4.204 4.204 4.093 0.111 RESID 681 (H): C 173.478 173.478 173.036 0.442 RESID 681 (H): CA 56.990 56.990 56.556 0.434 RESID 681 (H): CB 26.556 26.556 27.404 -0.848 RESID 681 (H): H 7.149 7.149 8.365 -1.216 RESID 682 (L): N 124.066 124.066 121.491 2.575 RESID 682 (L): HA 4.295 4.295 4.458 -0.163 RESID 682 (L): C 176.670 176.670 174.562 2.108 RESID 682 (L): CA 56.227 56.227 53.165 3.062 RESID 682 (L): CB 44.035 44.035 44.450 -0.415 RESID 682 (L): H 8.172 8.172 7.461 0.711 RESID 683 (W): N 124.208 124.208 125.515 -1.307 RESID 683 (W): HA 5.091 5.091 4.981 0.110 RESID 683 (W): C 174.133 174.133 175.377 -1.244 RESID 683 (W): CA 56.723 56.723 55.751 0.972 RESID 683 (W): CB 31.814 31.814 30.629 1.185 RESID 683 (W): H 8.666 8.666 8.230 0.436 RESID 684 (Q): N 114.943 114.943 119.768 -4.825 RESID 684 (Q): HA 3.965 3.965 4.727 -0.762 RESID 684 (Q): C 176.002 176.002 174.691 1.311 RESID 684 (Q): CA 54.595 54.595 53.977 0.618 RESID 684 (Q): CB 32.755 32.755 33.665 -0.910 RESID 684 (Q): H 8.655 8.655 8.827 -0.172 RESID 685 (H): N 121.485 121.485 119.262 2.223 RESID 685 (H): HA 5.011 5.011 4.830 0.181 RESID 685 (H): C 175.990 175.990 175.062 0.928 RESID 685 (H): CA 58.024 58.024 56.266 1.758 RESID 685 (H): CB 31.454 31.454 31.535 -0.081 RESID 685 (H): H 9.487 9.487 8.174 1.313 RESID 686 (A): N 125.728 125.728 126.182 -0.454 RESID 686 (A): HA 3.702 3.702 4.219 -0.517 RESID 686 (A): C 179.000 179.000 179.408 -0.408 RESID 686 (A): CA 55.158 55.158 55.528 -0.370 RESID 686 (A): CB 17.858 17.858 19.191 -1.333 RESID 686 (A): H 8.436 8.436 8.559 -0.123 RESID 687 (K): N 116.216 116.216 118.330 -2.114 RESID 687 (K): HA 4.124 4.124 4.193 -0.069 RESID 687 (K): C 180.129 180.129 177.612 2.517 RESID 687 (K): CA 58.681 58.681 58.320 0.361 RESID 687 (K): CB 32.262 32.262 32.132 0.130 RESID 687 (K): H 9.407 9.407 8.292 1.115 RESID 688 (C): N 117.136 117.136 115.574 1.562 RESID 688 (C): HA 3.929 3.929 4.505 -0.576 RESID 688 (C): C 176.439 176.439 175.863 0.576 RESID 688 (C): CA 62.584 62.584 60.047 2.537 RESID 688 (C): CB 30.149 30.149 26.405 3.744 RESID 688 (C): H 6.702 6.702 8.313 -1.611 RESID 689 (V): N 106.705 106.705 114.915 -8.210 RESID 689 (V): HA 4.414 4.414 4.380 0.034 RESID 689 (V): C 175.007 175.007 174.988 0.019 RESID 689 (V): CA 60.160 60.160 62.080 -1.920 RESID 689 (V): CB 30.924 30.924 32.996 -2.072 RESID 689 (V): H 6.932 6.932 7.438 -0.506 RESID 690 (N): N 117.807 117.807 117.268 0.539 RESID 690 (N): HA 4.266 4.266 4.459 -0.193 RESID 690 (N): C 173.405 173.405 173.909 -0.504 RESID 690 (N): CA 54.147 54.147 54.588 -0.441 RESID 690 (N): CB 37.094 37.094 36.215 0.879 RESID 690 (N): H 7.770 7.770 8.155 -0.385 RESID 691 (Y): N 120.010 120.010 120.392 -0.382 RESID 691 (Y): HA 4.440 4.440 4.637 -0.197 RESID 691 (Y): C 174.073 174.073 172.888 1.185 RESID 691 (Y): CA 57.695 57.695 57.779 -0.084 RESID 691 (Y): CB 40.575 40.575 41.646 -1.071 RESID 691 (Y): H 8.271 8.271 7.836 0.435 RESID 692 (D): N 126.612 126.612 118.330 8.282 RESID 692 (D): HA 4.365 4.365 4.811 -0.447 RESID 692 (D): C 175.663 175.663 175.434 0.229 RESID 692 (D): CA 52.834 52.834 52.543 0.291 RESID 692 (D): CB 41.374 41.374 44.076 -2.702 RESID 692 (D): H 7.799 7.799 7.637 0.162 RESID 693 (E): N 125.198 125.198 116.521 8.677 RESID 693 (E): HA 3.924 3.924 4.011 -0.087 RESID 693 (E): C 177.119 177.119 178.096 -0.977 RESID 693 (E): CA 58.188 58.188 58.809 -0.621 RESID 693 (E): CB 29.097 29.097 29.478 -0.381 RESID 693 (E): H 8.792 8.792 8.697 0.095 RESID 694 (K): N 120.048 120.048 118.738 1.310 RESID 694 (K): HA 4.070 4.070 3.972 0.098 RESID 694 (K): C 177.168 177.168 177.969 -0.801 RESID 694 (K): CA 57.554 57.554 58.567 -1.013 RESID 694 (K): CB 31.487 31.487 32.231 -0.744 RESID 694 (K): H 8.294 8.294 7.960 0.334 RESID 695 (N): N 117.271 117.271 114.804 2.467 RESID 695 (N): HA 4.610 4.610 4.621 -0.011 RESID 695 (N): C 175.517 175.517 176.741 -1.224 RESID 695 (N): CA 52.975 52.975 53.586 -0.611 RESID 695 (N): CB 38.673 38.673 39.065 -0.392 RESID 695 (N): H 7.809 7.809 8.010 -0.201 RESID 696 (L): N 122.015 122.015 122.049 -0.034 RESID 696 (L): HA 4.208 4.208 4.387 -0.179 RESID 696 (L): C 177.823 177.823 177.617 0.206 RESID 696 (L): CA 57.202 57.202 57.278 -0.076 RESID 696 (L): CB 42.125 42.125 42.070 0.055 RESID 696 (L): H 7.764 7.764 7.246 0.518 RESID 697 (K): N 116.437 116.437 117.259 -0.822 RESID 697 (K): HA 4.137 4.137 4.193 -0.056 RESID 697 (K): C 176.536 176.536 176.543 -0.007 RESID 697 (K): CA 56.957 56.957 58.081 -1.123 RESID 697 (K): CB 32.051 32.051 32.254 -0.203 RESID 697 (K): H 8.277 8.277 7.714 0.563 RESID 698 (I): N 117.807 117.807 117.788 0.019 RESID 698 (I): HA 4.067 4.067 4.209 -0.142 RESID 698 (I): C 175.700 175.700 176.526 -0.826 RESID 698 (I): CA 61.827 61.827 61.411 0.416 RESID 698 (I): CB 39.166 39.166 39.515 -0.349 RESID 698 (I): H 7.650 7.650 7.462 0.188 RESID 699 (K): N 123.286 123.286 120.815 2.471 RESID 699 (K): HA 4.755 4.755 4.658 0.097 RESID 699 (K): CA 53.397 53.397 54.613 -1.216 RESID 699 (K): CB 33.601 33.601 32.276 1.325 RESID 699 (K): H 8.121 8.121 8.255 -0.134 RESID 700 (P): HA 4.250 4.250 4.001 0.249 RESID 700 (P): C 175.213 175.213 175.622 -0.409 RESID 700 (P): CA 62.800 62.800 63.140 -0.340 RESID 700 (P): CB 32.722 32.722 31.820 0.902 RESID 701 (F): N 122.959 122.959 117.076 5.883 RESID 701 (F): HA 4.247 4.247 4.328 -0.081 RESID 701 (F): C 171.657 171.657 173.023 -1.366 RESID 701 (F): CA 58.140 58.140 56.195 1.945 RESID 701 (F): CB 39.448 39.448 41.544 -2.096 RESID 701 (F): H 8.042 8.042 7.186 0.856 RESID 702 (Y): N 123.854 123.854 120.783 3.071 RESID 702 (Y): HA 5.030 5.030 4.790 0.240 RESID 702 (Y): C 173.915 173.915 175.266 -1.351 RESID 702 (Y): CA 54.806 54.806 56.892 -2.086 RESID 702 (Y): CB 41.069 41.069 42.278 -1.209 RESID 702 (Y): H 6.754 6.754 7.793 -1.039 RESID 703 (C): N 124.963 124.963 119.267 5.696 RESID 703 (C): HA 4.253 4.253 4.868 -0.615 RESID 703 (C): CA 57.300 57.300 56.099 1.201 RESID 703 (C): CB 28.951 28.951 27.616 1.335 RESID 703 (C): H 9.298 9.298 8.504 0.794 RESID 704 (P): HA 4.047 4.047 4.183 -0.136 RESID 704 (P): C 178.818 178.818 178.001 0.817 RESID 704 (P): CA 65.651 65.651 65.811 -0.160 RESID 704 (P): CB 31.991 31.991 31.764 0.227 RESID 705 (H): N 115.532 115.532 116.609 -1.077 RESID 705 (H): HA 4.282 4.282 4.359 -0.077 RESID 705 (H): C 177.689 177.689 176.808 0.881 RESID 705 (H): CA 58.646 58.646 59.347 -0.701 RESID 705 (H): CB 29.726 29.726 29.881 -0.155 RESID 705 (H): H 7.843 7.843 8.510 -0.667 RESID 706 (C): N 124.314 124.314 118.093 6.221 RESID 706 (C): HA 3.771 3.771 4.093 -0.322 RESID 706 (C): C 177.204 177.204 177.116 0.088 RESID 706 (C): CA 64.247 64.247 62.709 1.538 RESID 706 (C): CB 29.443 29.443 26.014 3.429 RESID 706 (C): H 8.442 8.442 8.279 0.163 RESID 707 (L): N 119.208 119.208 121.946 -2.738 RESID 707 (L): HA 3.750 3.750 4.037 -0.287 RESID 707 (L): C 178.903 178.903 178.419 0.484 RESID 707 (L): CA 57.202 57.202 58.165 -0.963 RESID 707 (L): CB 41.983 41.983 41.665 0.318 RESID 707 (L): H 8.162 8.162 7.456 0.706 RESID 708 (V): N 116.959 116.959 114.662 2.297 RESID 708 (V): HA 3.749 3.749 3.803 -0.054 RESID 708 (V): C 176.876 176.876 176.431 0.445 RESID 708 (V): CA 64.077 64.077 63.547 0.530 RESID 708 (V): CB 31.984 31.984 30.645 1.339 RESID 708 (V): H 7.161 7.161 7.774 -0.613 RESID 709 (A): N 122.758 122.758 120.814 1.944 RESID 709 (A): HA 4.113 4.113 4.195 -0.082 RESID 709 (A): C 177.859 177.859 178.343 -0.484 RESID 709 (A): CA 52.693 52.693 53.139 -0.446 RESID 709 (A): CB 18.736 18.736 19.481 -0.745 RESID 709 (A): H 7.408 7.408 7.163 0.245 RESID 710 (M): N 117.242 117.242 116.680 0.562 RESID 710 (M): HA 4.197 4.197 4.228 -0.031 RESID 710 (M): C 175.832 175.832 176.666 -0.834 RESID 710 (M): CA 55.557 55.557 57.018 -1.461 RESID 710 (M): CB 33.440 33.440 33.100 0.340 RESID 710 (M): H 7.586 7.586 7.603 -0.017 RESID 711 (E): N 122.546 122.546 118.069 4.477 RESID 711 (E): HA 4.387 4.387 4.808 -0.421 RESID 711 (E): CA 54.384 54.384 53.016 1.368 RESID 711 (E): CB 29.444 29.444 30.244 -0.800 RESID 711 (E): H 7.828 7.828 7.620 0.208 RESID 712 (P): HA 4.332 4.332 4.531 -0.199 RESID 712 (P): C 176.876 176.876 177.076 -0.200 RESID 712 (P): CA 62.994 62.994 62.705 0.289 RESID 712 (P): CB 31.922 31.922 32.455 -0.532 RESID 713 (V): N 120.328 120.328 116.694 3.634 RESID 713 (V): HA 3.993 3.993 4.233 -0.240 RESID 713 (V): C 176.257 176.257 176.495 -0.238 RESID 713 (V): CA 62.133 62.133 61.311 0.822 RESID 713 (V): CB 32.615 32.615 31.843 0.772 RESID 713 (V): H 8.157 8.157 8.137 0.020 RESID 714 (S): N 119.503 119.503 119.631 -0.128 RESID 714 (S): HA 4.440 4.440 4.544 -0.104 RESID 714 (S): C 174.619 174.619 173.644 0.975 RESID 714 (S): CA 57.976 57.976 58.724 -0.747 RESID 714 (S): CB 63.816 63.816 62.550 1.266 RESID 714 (S): H 8.368 8.368 8.586 -0.218 RESID 715 (T): N 116.281 116.281 120.719 -4.438 RESID 715 (T): HA 4.261 4.261 4.299 -0.038 RESID 715 (T): C 173.559 173.559 174.583 -1.024 RESID 715 (T): CA 61.499 61.499 62.982 -1.483 RESID 715 (T): CB 69.476 69.476 69.573 -0.097 RESID 715 (T): H 8.141 8.141 7.901 0.240 N HA C CA CB H RESID 654 (T): -1.615 -0.416 1.099 -0.102 -0.277 0.016 RESID 655 (S): -3.127 -0.375 0.995 0.951 -1.794 0.047 RESID 656 (D): 1.175 -0.202 0.641 0.882 -1.364 -0.011 RESID 657 (Y): 3.171 0.070 -1.483 0.340 0.062 -0.519 RESID 658 (R): 3.066 0.385 -2.798 0.238 4.042 -0.076 RESID 659 (F): 4.910 0.572 -0.493 0.349 4.960 1.343 RESID 660 (E): 7.967 -0.626 -2.491 2.438 -2.139 0.012 RESID 661 (C): 6.255 -0.345 -1.333 0.669 2.311 -0.461 RESID 662 (I): 5.544 0.165 -0.119 -0.612 1.097 -0.715 RESID 663 (C): 2.696 -0.241 0.949 0.566 3.626 -0.675 RESID 664 (G): -0.617 ----- 0.306 0.139 ----- -0.012 RESID 665 (E): 1.936 -0.147 0.175 1.056 -1.062 0.053 RESID 666 (L): -1.065 0.107 -0.318 -0.933 0.247 -0.083 RESID 667 (D): 2.727 -0.373 0.126 1.044 1.665 -0.316 RESID 668 (Q): 6.784 -0.456 -0.112 0.987 -1.945 0.714 RESID 669 (I): -1.245 -0.421 -0.975 -0.454 -0.960 -0.424 RESID 670 (D): 3.863 0.038 -0.938 -2.754 0.211 -0.015 RESID 671 (R): -0.556 -0.174 0.134 -0.900 -2.846 0.609 RESID 672 (K): 2.294 -0.380 ----- 2.731 -0.330 0.280 RESID 673 (P): ----- 0.066 1.599 0.225 0.687 ----- RESID 674 (R): 2.659 0.796 0.040 0.426 2.108 0.960 RESID 675 (V): 0.275 0.198 -3.723 -0.626 0.487 0.402 RESID 676 (Q): 1.097 -0.744 -0.879 -2.307 1.765 -0.846 RESID 677 (C): 2.281 -0.624 0.676 0.770 5.156 -0.409 RESID 678 (L): 4.957 -0.167 -0.576 -0.899 0.684 0.166 RESID 679 (K): 2.860 0.124 -1.024 -0.020 0.195 0.460 RESID 680 (C): 3.686 -0.157 1.740 1.789 3.237 0.579 RESID 681 (H): -5.601 0.111 0.442 0.434 -0.848 -1.216 RESID 682 (L): 2.575 -0.163 2.108 3.062 -0.415 0.711 RESID 683 (W): -1.307 0.110 -1.244 0.972 1.185 0.436 RESID 684 (Q): -4.825 -0.762 1.311 0.618 -0.910 -0.172 RESID 685 (H): 2.223 0.181 0.928 1.758 -0.081 1.313 RESID 686 (A): -0.454 -0.517 -0.408 -0.370 -1.333 -0.123 RESID 687 (K): -2.114 -0.069 2.517 0.361 0.130 1.115 RESID 688 (C): 1.562 -0.576 0.576 2.537 3.744 -1.611 RESID 689 (V): -8.210 0.034 0.019 -1.920 -2.072 -0.506 RESID 690 (N): 0.539 -0.193 -0.504 -0.441 0.879 -0.385 RESID 691 (Y): -0.382 -0.197 1.185 -0.084 -1.071 0.435 RESID 692 (D): 8.282 -0.447 0.229 0.291 -2.702 0.162 RESID 693 (E): 8.677 -0.087 -0.977 -0.621 -0.381 0.095 RESID 694 (K): 1.310 0.098 -0.801 -1.013 -0.744 0.334 RESID 695 (N): 2.467 -0.011 -1.224 -0.611 -0.392 -0.201 RESID 696 (L): -0.034 -0.179 0.206 -0.076 0.055 0.518 RESID 697 (K): -0.822 -0.056 -0.007 -1.123 -0.203 0.563 RESID 698 (I): 0.019 -0.142 -0.826 0.416 -0.349 0.188 RESID 699 (K): 2.471 0.097 ----- -1.216 1.325 -0.134 RESID 700 (P): ----- 0.249 -0.409 -0.340 0.902 ----- RESID 701 (F): 5.883 -0.081 -1.366 1.945 -2.096 0.856 RESID 702 (Y): 3.071 0.240 -1.351 -2.086 -1.209 -1.039 RESID 703 (C): 5.696 -0.615 ----- 1.201 1.335 0.794 RESID 704 (P): ----- -0.136 0.817 -0.160 0.227 ----- RESID 705 (H): -1.077 -0.077 0.881 -0.701 -0.155 -0.667 RESID 706 (C): 6.221 -0.322 0.088 1.538 3.429 0.163 RESID 707 (L): -2.738 -0.287 0.484 -0.963 0.318 0.706 RESID 708 (V): 2.297 -0.054 0.445 0.530 1.339 -0.613 RESID 709 (A): 1.944 -0.082 -0.484 -0.446 -0.745 0.245 RESID 710 (M): 0.562 -0.031 -0.834 -1.461 0.340 -0.017 RESID 711 (E): 4.477 -0.421 ----- 1.368 -0.800 0.208 RESID 712 (P): ----- -0.199 -0.200 0.289 -0.532 ----- RESID 713 (V): 3.634 -0.240 -0.238 0.822 0.772 0.020 RESID 714 (S): -0.128 -0.104 0.975 -0.747 1.266 -0.218 RESID 715 (T): -4.438 -0.038 -1.024 -1.483 -0.097 0.240 DATA CS_STAT_INFO N RMS: 3.757 ppm Count: 59 Average Difference: -1.545 +/- 3.454 ppm DATA CS_STAT_INFO HA RMS: 0.326 ppm Count: 64 Average Difference: 0.124 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 1.142 ppm Count: 59 Average Difference: 0.109 +/- 1.147 ppm DATA CS_STAT_INFO CA RMS: 1.199 ppm Count: 63 Average Difference: -0.130 +/- 1.202 ppm DATA CS_STAT_INFO CB RMS: 1.771 ppm Count: 62 Average Difference: -0.328 +/- 1.755 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 59 Average Difference: -0.051 +/- 0.590 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 121.373 -1.306 RESID 653 (N): HA 4.588 4.588 4.976 -0.388 RESID 653 (N): C 175.383 175.383 174.464 0.919 RESID 653 (N): CA 53.194 53.194 53.495 -0.301 RESID 653 (N): CB 38.813 38.813 39.289 -0.476 RESID 653 (N): H 8.357 8.357 8.691 -0.334 RESID 654 (T): N 113.812 113.812 115.679 -1.867 RESID 654 (T): HA 4.260 4.260 4.403 -0.143 RESID 654 (T): C 174.825 174.825 174.775 0.050 RESID 654 (T): CA 61.806 61.806 62.200 -0.394 RESID 654 (T): CB 69.645 69.645 68.889 0.756 RESID 654 (T): H 8.040 8.040 8.502 -0.462 RESID 655 (S): N 117.231 117.231 115.936 1.295 RESID 655 (S): HA 4.367 4.367 4.202 0.165 RESID 655 (S): C 174.218 174.218 174.233 -0.015 RESID 655 (S): CA 58.681 58.681 59.249 -0.569 RESID 655 (S): CB 63.586 63.586 63.265 0.321 RESID 655 (S): H 8.277 8.277 8.066 0.211 RESID 656 (D): N 121.799 121.799 121.032 0.767 RESID 656 (D): HA 4.531 4.531 4.574 -0.043 RESID 656 (D): C 175.250 175.250 175.344 -0.094 RESID 656 (D): CA 54.385 54.385 53.959 0.426 RESID 656 (D): CB 41.069 41.069 40.955 0.114 RESID 656 (D): H 8.197 8.197 7.682 0.515 RESID 657 (Y): N 122.165 122.165 125.499 -3.334 RESID 657 (Y): HA 4.446 4.446 4.330 0.116 RESID 657 (Y): C 174.607 174.607 175.888 -1.281 RESID 657 (Y): CA 58.688 58.688 57.672 1.016 RESID 657 (Y): CB 39.025 39.025 37.581 1.444 RESID 657 (Y): H 8.023 8.023 8.688 -0.665 RESID 658 (R): N 128.309 128.309 125.883 2.426 RESID 658 (R): HA 4.377 4.377 4.089 0.288 RESID 658 (R): C 172.871 172.871 175.564 -2.693 RESID 658 (R): CA 55.440 55.440 54.412 1.028 RESID 658 (R): CB 32.262 32.262 27.876 4.386 RESID 658 (R): H 8.637 8.637 8.369 0.268 RESID 659 (F): N 125.304 125.304 120.812 4.492 RESID 659 (F): HA 4.925 4.925 4.384 0.541 RESID 659 (F): C 174.558 174.558 174.854 -0.296 RESID 659 (F): CA 56.471 56.471 55.876 0.595 RESID 659 (F): CB 41.719 41.719 36.573 5.146 RESID 659 (F): H 8.551 8.551 7.342 1.209 RESID 660 (E): N 128.804 128.804 120.694 8.110 RESID 660 (E): HA 3.954 3.954 4.592 -0.638 RESID 660 (E): C 172.361 172.361 174.847 -2.486 RESID 660 (E): CA 56.471 56.471 54.221 2.250 RESID 660 (E): CB 31.644 31.644 33.901 -2.256 RESID 660 (E): H 7.833 7.833 7.823 0.010 RESID 661 (C): N 127.001 127.001 121.351 5.650 RESID 661 (C): HA 4.358 4.358 4.720 -0.362 RESID 661 (C): C 176.221 176.221 177.627 -1.406 RESID 661 (C): CA 59.045 59.045 58.382 0.663 RESID 661 (C): CB 30.839 30.839 28.181 2.658 RESID 661 (C): H 8.356 8.356 8.784 -0.428 RESID 662 (I): N 127.765 127.765 123.767 3.998 RESID 662 (I): HA 4.128 4.128 3.910 0.218 RESID 662 (I): C 176.439 176.439 176.763 -0.324 RESID 662 (I): CA 63.306 63.306 64.080 -0.774 RESID 662 (I): CB 38.462 38.462 36.971 1.490 RESID 662 (I): H 8.075 8.075 9.119 -1.044 RESID 663 (C): N 120.000 120.000 117.490 2.510 RESID 663 (C): HA 4.538 4.538 4.724 -0.186 RESID 663 (C): C 177.046 177.046 176.094 0.952 RESID 663 (C): CA 58.892 58.892 58.579 0.313 RESID 663 (C): CB 30.994 30.994 27.417 3.577 RESID 663 (C): H 7.661 7.661 8.337 -0.676 RESID 664 (G): N 110.372 110.372 111.938 -1.566 RESID 664 (G): C 173.818 173.818 173.609 0.209 RESID 664 (G): CA 45.859 45.859 45.513 0.346 RESID 664 (G): H 7.855 7.855 7.991 -0.136 RESID 665 (E): N 122.002 122.002 120.663 1.339 RESID 665 (E): HA 4.353 4.353 4.625 -0.272 RESID 665 (E): C 175.990 175.990 176.576 -0.586 RESID 665 (E): CA 56.286 56.286 54.844 1.442 RESID 665 (E): CB 31.276 31.276 32.230 -0.954 RESID 665 (E): H 8.276 8.276 8.384 -0.108 RESID 666 (L): N 122.355 122.355 121.722 0.633 RESID 666 (L): HA 4.349 4.349 4.383 -0.034 RESID 666 (L): C 176.816 176.816 177.390 -0.574 RESID 666 (L): CA 54.595 54.595 55.024 -0.429 RESID 666 (L): CB 42.549 42.549 42.370 0.179 RESID 666 (L): H 8.341 8.341 8.399 -0.058 RESID 667 (D): N 121.075 121.075 115.447 5.628 RESID 667 (D): HA 4.046 4.046 4.683 -0.636 RESID 667 (D): C 175.432 175.432 175.405 0.027 RESID 667 (D): CA 54.172 54.172 52.900 1.272 RESID 667 (D): CB 41.069 41.069 41.048 0.021 RESID 667 (D): H 8.325 8.325 8.597 -0.272 RESID 668 (Q): N 121.978 121.978 118.885 3.093 RESID 668 (Q): HA 4.197 4.197 4.552 -0.355 RESID 668 (Q): C 175.420 175.420 176.554 -1.134 RESID 668 (Q): CA 55.225 55.225 55.057 0.168 RESID 668 (Q): CB 30.149 30.149 30.271 -0.122 RESID 668 (Q): H 8.083 8.083 8.111 -0.028 RESID 669 (I): N 120.079 120.079 124.952 -4.873 RESID 669 (I): HA 3.878 3.878 4.166 -0.288 RESID 669 (I): C 175.347 175.347 176.918 -1.571 RESID 669 (I): CA 61.499 61.499 63.123 -1.623 RESID 669 (I): CB 37.123 37.123 37.941 -0.818 RESID 669 (I): H 8.155 8.155 8.586 -0.431 RESID 670 (D): N 123.410 123.410 118.310 5.100 RESID 670 (D): HA 4.426 4.426 4.397 0.029 RESID 670 (D): C 176.124 176.124 177.715 -1.591 RESID 670 (D): CA 53.609 53.609 56.284 -2.675 RESID 670 (D): CB 41.139 41.139 40.958 0.181 RESID 670 (D): H 7.992 7.992 8.291 -0.299 RESID 671 (R): N 118.285 118.285 118.531 -0.246 RESID 671 (R): HA 4.169 4.169 4.359 -0.190 RESID 671 (R): C 176.476 176.476 176.587 -0.111 RESID 671 (R): CA 56.038 56.038 56.972 -0.934 RESID 671 (R): CB 29.552 29.552 31.257 -1.705 RESID 671 (R): H 8.274 8.274 7.682 0.592 RESID 672 (K): N 122.196 122.196 117.729 4.467 RESID 672 (K): HA 4.486 4.486 4.828 -0.342 RESID 672 (K): CA 54.947 54.947 52.363 2.584 RESID 672 (K): CB 32.262 32.262 33.253 -0.991 RESID 672 (K): H 8.060 8.060 7.717 0.343 RESID 673 (P): HA 4.398 4.398 4.369 0.029 RESID 673 (P): C 177.204 177.204 175.890 1.314 RESID 673 (P): CA 63.964 63.964 63.096 0.868 RESID 673 (P): CB 32.538 32.538 32.056 0.481 RESID 674 (R): N 123.076 123.076 120.754 2.322 RESID 674 (R): HA 5.488 5.488 4.585 0.903 RESID 674 (R): C 174.473 174.473 174.745 -0.272 RESID 674 (R): CA 54.984 54.984 54.618 0.366 RESID 674 (R): CB 35.552 35.552 32.413 3.139 RESID 674 (R): H 8.982 8.982 8.233 0.749 RESID 675 (V): N 116.941 116.941 118.270 -1.329 RESID 675 (V): HA 4.450 4.450 4.159 0.291 RESID 675 (V): C 171.342 171.342 175.182 -3.840 RESID 675 (V): CA 59.526 59.526 60.575 -1.049 RESID 675 (V): CB 35.310 35.310 33.892 1.418 RESID 675 (V): H 9.109 9.109 8.376 0.733 RESID 676 (Q): N 126.293 126.293 126.492 -0.199 RESID 676 (Q): HA 4.053 4.053 4.899 -0.846 RESID 676 (Q): C 174.910 174.910 175.718 -0.808 RESID 676 (Q): CA 53.209 53.209 55.009 -1.800 RESID 676 (Q): CB 29.100 29.100 27.839 1.261 RESID 676 (Q): H 7.755 7.755 8.701 -0.946 RESID 677 (C): N 128.217 128.217 125.994 2.223 RESID 677 (C): HA 4.073 4.073 4.647 -0.574 RESID 677 (C): C 177.471 177.471 177.036 0.435 RESID 677 (C): CA 59.449 59.449 58.751 0.698 RESID 677 (C): CB 30.727 30.727 25.833 4.894 RESID 677 (C): H 8.366 8.366 8.760 -0.394 RESID 678 (L): N 131.279 131.279 126.910 4.369 RESID 678 (L): HA 3.838 3.838 4.183 -0.345 RESID 678 (L): C 176.718 176.718 177.416 -0.698 RESID 678 (L): CA 56.849 56.849 57.474 -0.625 RESID 678 (L): CB 42.054 42.054 41.330 0.724 RESID 678 (L): H 8.304 8.304 7.975 0.329 RESID 679 (K): N 120.707 120.707 118.126 2.581 RESID 679 (K): HA 4.335 4.335 4.105 0.230 RESID 679 (K): C 176.160 176.160 177.280 -1.120 RESID 679 (K): CA 57.986 57.986 58.227 -0.241 RESID 679 (K): CB 33.037 33.037 32.861 0.176 RESID 679 (K): H 8.752 8.752 8.259 0.493 RESID 680 (C): N 118.211 118.211 113.966 4.245 RESID 680 (C): HA 4.466 4.466 4.543 -0.077 RESID 680 (C): C 176.306 176.306 174.623 1.683 RESID 680 (C): CA 59.174 59.174 57.064 2.110 RESID 680 (C): CB 31.346 31.346 28.207 3.139 RESID 680 (C): H 8.230 8.230 7.507 0.723 RESID 681 (H): N 113.392 113.392 118.073 -4.681 RESID 681 (H): HA 4.204 4.204 4.060 0.144 RESID 681 (H): C 173.478 173.478 172.983 0.495 RESID 681 (H): CA 56.990 56.990 56.257 0.733 RESID 681 (H): CB 26.556 26.556 26.872 -0.316 RESID 681 (H): H 7.149 7.149 8.069 -0.920 RESID 682 (L): N 124.066 124.066 121.387 2.679 RESID 682 (L): HA 4.295 4.295 4.448 -0.153 RESID 682 (L): C 176.670 176.670 175.013 1.657 RESID 682 (L): CA 56.227 56.227 52.983 3.244 RESID 682 (L): CB 44.035 44.035 43.242 0.793 RESID 682 (L): H 8.172 8.172 7.395 0.777 RESID 683 (W): N 124.208 124.208 125.801 -1.593 RESID 683 (W): HA 5.091 5.091 4.740 0.351 RESID 683 (W): C 174.133 174.133 175.378 -1.245 RESID 683 (W): CA 56.723 56.723 56.001 0.722 RESID 683 (W): CB 31.814 31.814 30.660 1.154 RESID 683 (W): H 8.666 8.666 8.404 0.262 RESID 684 (Q): N 114.943 114.943 119.428 -4.485 RESID 684 (Q): HA 3.965 3.965 4.697 -0.732 RESID 684 (Q): C 176.002 176.002 174.547 1.455 RESID 684 (Q): CA 54.595 54.595 54.001 0.594 RESID 684 (Q): CB 32.755 32.755 33.628 -0.873 RESID 684 (Q): H 8.655 8.655 8.723 -0.068 RESID 685 (H): N 121.485 121.485 118.821 2.664 RESID 685 (H): HA 5.011 5.011 4.663 0.348 RESID 685 (H): C 175.990 175.990 174.976 1.014 RESID 685 (H): CA 58.024 58.024 55.881 2.143 RESID 685 (H): CB 31.454 31.454 31.632 -0.178 RESID 685 (H): H 9.487 9.487 8.162 1.325 RESID 686 (A): N 125.728 125.728 126.135 -0.407 RESID 686 (A): HA 3.702 3.702 4.134 -0.432 RESID 686 (A): C 179.000 179.000 179.014 -0.014 RESID 686 (A): CA 55.158 55.158 55.623 -0.465 RESID 686 (A): CB 17.858 17.858 19.269 -1.411 RESID 686 (A): H 8.436 8.436 8.672 -0.236 RESID 687 (K): N 116.216 116.216 117.313 -1.097 RESID 687 (K): HA 4.124 4.124 4.329 -0.205 RESID 687 (K): C 180.129 180.129 178.543 1.586 RESID 687 (K): CA 58.681 58.681 58.147 0.534 RESID 687 (K): CB 32.262 32.262 31.661 0.601 RESID 687 (K): H 9.407 9.407 7.827 1.580 RESID 688 (C): N 117.136 117.136 115.431 1.705 RESID 688 (C): HA 3.929 3.929 4.439 -0.510 RESID 688 (C): C 176.439 176.439 176.011 0.428 RESID 688 (C): CA 62.584 62.584 61.041 1.543 RESID 688 (C): CB 30.149 30.149 26.522 3.627 RESID 688 (C): H 6.702 6.702 8.353 -1.651 RESID 689 (V): N 106.705 106.705 116.655 -9.950 RESID 689 (V): HA 4.414 4.414 4.545 -0.131 RESID 689 (V): C 175.007 175.007 175.478 -0.471 RESID 689 (V): CA 60.160 60.160 61.178 -1.018 RESID 689 (V): CB 30.924 30.924 31.957 -1.033 RESID 689 (V): H 6.932 6.932 7.577 -0.644 RESID 690 (N): N 117.807 117.807 115.567 2.240 RESID 690 (N): HA 4.266 4.266 4.356 -0.090 RESID 690 (N): C 173.405 173.405 174.978 -1.573 RESID 690 (N): CA 54.147 54.147 55.058 -0.911 RESID 690 (N): CB 37.094 37.094 37.316 -0.222 RESID 690 (N): H 7.770 7.770 7.708 0.062 RESID 691 (Y): N 120.010 120.010 120.403 -0.393 RESID 691 (Y): HA 4.440 4.440 4.498 -0.058 RESID 691 (Y): C 174.073 174.073 173.836 0.237 RESID 691 (Y): CA 57.695 57.695 59.108 -1.413 RESID 691 (Y): CB 40.575 40.575 40.300 0.275 RESID 691 (Y): H 8.271 8.271 7.944 0.327 RESID 692 (D): N 126.612 126.612 120.878 5.734 RESID 692 (D): HA 4.365 4.365 4.852 -0.487 RESID 692 (D): C 175.663 175.663 175.762 -0.099 RESID 692 (D): CA 52.834 52.834 52.622 0.212 RESID 692 (D): CB 41.374 41.374 44.384 -3.010 RESID 692 (D): H 7.799 7.799 7.832 -0.033 RESID 693 (E): N 125.198 125.198 120.814 4.384 RESID 693 (E): HA 3.924 3.924 3.956 -0.032 RESID 693 (E): C 177.119 177.119 177.898 -0.779 RESID 693 (E): CA 58.188 58.188 59.496 -1.308 RESID 693 (E): CB 29.097 29.097 28.827 0.270 RESID 693 (E): H 8.792 8.792 8.758 0.034 RESID 694 (K): N 120.048 120.048 117.390 2.658 RESID 694 (K): HA 4.070 4.070 4.009 0.061 RESID 694 (K): C 177.168 177.168 177.425 -0.257 RESID 694 (K): CA 57.554 57.554 58.792 -1.238 RESID 694 (K): CB 31.487 31.487 31.961 -0.474 RESID 694 (K): H 8.294 8.294 8.483 -0.189 RESID 695 (N): N 117.271 117.271 114.490 2.781 RESID 695 (N): HA 4.610 4.610 4.682 -0.072 RESID 695 (N): C 175.517 175.517 176.064 -0.547 RESID 695 (N): CA 52.975 52.975 53.113 -0.138 RESID 695 (N): CB 38.673 38.673 39.128 -0.455 RESID 695 (N): H 7.809 7.809 7.697 0.112 RESID 696 (L): N 122.015 122.015 123.202 -1.187 RESID 696 (L): HA 4.208 4.208 4.413 -0.205 RESID 696 (L): C 177.823 177.823 177.356 0.467 RESID 696 (L): CA 57.202 57.202 57.288 -0.087 RESID 696 (L): CB 42.125 42.125 42.281 -0.156 RESID 696 (L): H 7.764 7.764 7.331 0.433 RESID 697 (K): N 116.437 116.437 117.513 -1.076 RESID 697 (K): HA 4.137 4.137 4.318 -0.181 RESID 697 (K): C 176.536 176.536 176.055 0.481 RESID 697 (K): CA 56.957 56.957 57.165 -0.208 RESID 697 (K): CB 32.051 32.051 31.963 0.088 RESID 697 (K): H 8.277 8.277 7.730 0.547 RESID 698 (I): N 117.807 117.807 117.815 -0.008 RESID 698 (I): HA 4.067 4.067 4.227 -0.160 RESID 698 (I): C 175.700 175.700 176.267 -0.567 RESID 698 (I): CA 61.827 61.827 61.329 0.498 RESID 698 (I): CB 39.166 39.166 39.947 -0.781 RESID 698 (I): H 7.650 7.650 7.415 0.235 RESID 699 (K): N 123.286 123.286 121.266 2.020 RESID 699 (K): HA 4.755 4.755 4.721 0.034 RESID 699 (K): CA 53.397 53.397 54.324 -0.927 RESID 699 (K): CB 33.601 33.601 32.328 1.273 RESID 699 (K): H 8.121 8.121 8.103 0.018 RESID 700 (P): HA 4.250 4.250 4.117 0.133 RESID 700 (P): C 175.213 175.213 175.855 -0.642 RESID 700 (P): CA 62.800 62.800 63.246 -0.446 RESID 700 (P): CB 32.722 32.722 31.874 0.848 RESID 701 (F): N 122.959 122.959 117.678 5.281 RESID 701 (F): HA 4.247 4.247 4.593 -0.346 RESID 701 (F): C 171.657 171.657 173.101 -1.444 RESID 701 (F): CA 58.140 58.140 56.055 2.085 RESID 701 (F): CB 39.448 39.448 41.550 -2.102 RESID 701 (F): H 8.042 8.042 7.257 0.785 RESID 702 (Y): N 123.854 123.854 121.091 2.763 RESID 702 (Y): HA 5.030 5.030 4.811 0.219 RESID 702 (Y): C 173.915 173.915 175.428 -1.513 RESID 702 (Y): CA 54.806 54.806 56.957 -2.151 RESID 702 (Y): CB 41.069 41.069 42.203 -1.134 RESID 702 (Y): H 6.754 6.754 7.866 -1.112 RESID 703 (C): N 124.963 124.963 119.789 5.174 RESID 703 (C): HA 4.253 4.253 4.878 -0.625 RESID 703 (C): CA 57.300 57.300 55.901 1.399 RESID 703 (C): CB 28.951 28.951 27.909 1.042 RESID 703 (C): H 9.298 9.298 8.514 0.784 RESID 704 (P): HA 4.047 4.047 4.178 -0.131 RESID 704 (P): C 178.818 178.818 178.051 0.767 RESID 704 (P): CA 65.651 65.651 65.443 0.208 RESID 704 (P): CB 31.991 31.991 31.776 0.215 RESID 705 (H): N 115.532 115.532 116.759 -1.227 RESID 705 (H): HA 4.282 4.282 4.393 -0.111 RESID 705 (H): C 177.689 177.689 177.290 0.399 RESID 705 (H): CA 58.646 58.646 59.739 -1.093 RESID 705 (H): CB 29.726 29.726 29.469 0.257 RESID 705 (H): H 7.843 7.843 8.475 -0.632 RESID 706 (C): N 124.314 124.314 118.175 6.139 RESID 706 (C): HA 3.771 3.771 4.256 -0.485 RESID 706 (C): C 177.204 177.204 177.095 0.109 RESID 706 (C): CA 64.247 64.247 63.071 1.176 RESID 706 (C): CB 29.443 29.443 26.361 3.082 RESID 706 (C): H 8.442 8.442 7.988 0.454 RESID 707 (L): N 119.208 119.208 120.980 -1.772 RESID 707 (L): HA 3.750 3.750 3.940 -0.190 RESID 707 (L): C 178.903 178.903 179.073 -0.170 RESID 707 (L): CA 57.202 57.202 57.978 -0.776 RESID 707 (L): CB 41.983 41.983 41.550 0.433 RESID 707 (L): H 8.162 8.162 7.419 0.743 RESID 708 (V): N 116.959 116.959 118.910 -1.951 RESID 708 (V): HA 3.749 3.749 3.693 0.056 RESID 708 (V): C 176.876 176.876 177.457 -0.581 RESID 708 (V): CA 64.077 64.077 65.790 -1.713 RESID 708 (V): CB 31.984 31.984 31.312 0.672 RESID 708 (V): H 7.161 7.161 7.931 -0.770 RESID 709 (A): N 122.758 122.758 121.646 1.112 RESID 709 (A): HA 4.113 4.113 4.074 0.039 RESID 709 (A): C 177.859 177.859 178.626 -0.767 RESID 709 (A): CA 52.693 52.693 54.480 -1.787 RESID 709 (A): CB 18.736 18.736 18.925 -0.189 RESID 709 (A): H 7.408 7.408 7.617 -0.209 RESID 710 (M): N 117.242 117.242 116.385 0.857 RESID 710 (M): HA 4.197 4.197 4.371 -0.174 RESID 710 (M): C 175.832 175.832 176.707 -0.875 RESID 710 (M): CA 55.557 55.557 56.665 -1.108 RESID 710 (M): CB 33.440 33.440 33.030 0.410 RESID 710 (M): H 7.586 7.586 7.362 0.224 RESID 711 (E): N 122.546 122.546 120.085 2.461 RESID 711 (E): HA 4.387 4.387 4.470 -0.083 RESID 711 (E): CA 54.384 54.384 54.808 -0.424 RESID 711 (E): CB 29.444 29.444 29.279 0.166 RESID 711 (E): H 7.828 7.828 7.522 0.306 RESID 712 (P): HA 4.332 4.332 4.452 -0.120 RESID 712 (P): C 176.876 176.876 176.399 0.477 RESID 712 (P): CA 62.994 62.994 62.863 0.131 RESID 712 (P): CB 31.922 31.922 32.439 -0.517 RESID 713 (V): N 120.328 120.328 120.095 0.233 RESID 713 (V): HA 3.993 3.993 4.350 -0.357 RESID 713 (V): C 176.257 176.257 176.822 -0.565 RESID 713 (V): CA 62.133 62.133 60.744 1.389 RESID 713 (V): CB 32.615 32.615 32.658 -0.043 RESID 713 (V): H 8.157 8.157 8.143 0.013 RESID 714 (S): N 119.503 119.503 117.792 1.711 RESID 714 (S): HA 4.440 4.440 4.348 0.092 RESID 714 (S): C 174.619 174.619 174.034 0.585 RESID 714 (S): CA 57.976 57.976 59.349 -1.373 RESID 714 (S): CB 63.816 63.816 63.377 0.439 RESID 714 (S): H 8.368 8.368 8.315 0.053 RESID 715 (T): N 116.281 116.281 120.693 -4.412 RESID 715 (T): HA 4.261 4.261 4.560 -0.299 RESID 715 (T): C 173.559 173.559 173.766 -0.207 RESID 715 (T): CA 61.499 61.499 61.736 -0.237 RESID 715 (T): CB 69.476 69.476 70.170 -0.694 RESID 715 (T): H 8.141 8.141 8.264 -0.123 N HA C CA CB H RESID 654 (T): -1.867 -0.143 0.050 -0.394 0.756 -0.462 RESID 655 (S): 1.295 0.165 -0.015 -0.569 0.321 0.211 RESID 656 (D): 0.767 -0.043 -0.094 0.426 0.114 0.515 RESID 657 (Y): -3.334 0.116 -1.281 1.016 1.444 -0.665 RESID 658 (R): 2.426 0.288 -2.693 1.028 4.386 0.268 RESID 659 (F): 4.492 0.541 -0.296 0.595 5.146 1.209 RESID 660 (E): 8.110 -0.638 -2.486 2.250 -2.256 0.010 RESID 661 (C): 5.650 -0.362 -1.406 0.663 2.658 -0.428 RESID 662 (I): 3.998 0.218 -0.324 -0.774 1.490 -1.044 RESID 663 (C): 2.510 -0.186 0.952 0.313 3.577 -0.676 RESID 664 (G): -1.566 ----- 0.209 0.346 ----- -0.136 RESID 665 (E): 1.339 -0.272 -0.586 1.442 -0.954 -0.108 RESID 666 (L): 0.633 -0.034 -0.574 -0.429 0.179 -0.058 RESID 667 (D): 5.628 -0.636 0.027 1.272 0.021 -0.272 RESID 668 (Q): 3.093 -0.355 -1.134 0.168 -0.122 -0.028 RESID 669 (I): -4.873 -0.288 -1.571 -1.623 -0.818 -0.431 RESID 670 (D): 5.100 0.029 -1.591 -2.675 0.181 -0.299 RESID 671 (R): -0.246 -0.190 -0.111 -0.934 -1.705 0.592 RESID 672 (K): 4.467 -0.342 ----- 2.584 -0.991 0.343 RESID 673 (P): ----- 0.029 1.314 0.868 0.481 ----- RESID 674 (R): 2.322 0.903 -0.272 0.366 3.139 0.749 RESID 675 (V): -1.329 0.291 -3.840 -1.049 1.418 0.733 RESID 676 (Q): -0.199 -0.846 -0.808 -1.800 1.261 -0.946 RESID 677 (C): 2.223 -0.574 0.435 0.698 4.894 -0.394 RESID 678 (L): 4.369 -0.345 -0.698 -0.625 0.724 0.329 RESID 679 (K): 2.581 0.230 -1.120 -0.241 0.176 0.493 RESID 680 (C): 4.245 -0.077 1.683 2.110 3.139 0.723 RESID 681 (H): -4.681 0.144 0.495 0.733 -0.316 -0.920 RESID 682 (L): 2.679 -0.153 1.657 3.244 0.793 0.777 RESID 683 (W): -1.593 0.351 -1.245 0.722 1.154 0.262 RESID 684 (Q): -4.485 -0.732 1.455 0.594 -0.873 -0.068 RESID 685 (H): 2.664 0.348 1.014 2.143 -0.178 1.325 RESID 686 (A): -0.407 -0.432 -0.014 -0.465 -1.411 -0.236 RESID 687 (K): -1.097 -0.205 1.586 0.534 0.601 1.580 RESID 688 (C): 1.705 -0.510 0.428 1.543 3.627 -1.651 RESID 689 (V): -9.950 -0.131 -0.471 -1.018 -1.033 -0.644 RESID 690 (N): 2.240 -0.090 -1.573 -0.911 -0.222 0.062 RESID 691 (Y): -0.393 -0.058 0.237 -1.413 0.275 0.327 RESID 692 (D): 5.734 -0.487 -0.099 0.212 -3.010 -0.033 RESID 693 (E): 4.384 -0.032 -0.779 -1.308 0.270 0.034 RESID 694 (K): 2.658 0.061 -0.257 -1.238 -0.474 -0.189 RESID 695 (N): 2.781 -0.072 -0.547 -0.138 -0.455 0.112 RESID 696 (L): -1.187 -0.205 0.467 -0.087 -0.156 0.433 RESID 697 (K): -1.076 -0.181 0.481 -0.208 0.088 0.547 RESID 698 (I): -0.008 -0.160 -0.567 0.498 -0.781 0.235 RESID 699 (K): 2.020 0.034 ----- -0.927 1.273 0.018 RESID 700 (P): ----- 0.133 -0.642 -0.446 0.848 ----- RESID 701 (F): 5.281 -0.346 -1.444 2.085 -2.102 0.785 RESID 702 (Y): 2.763 0.219 -1.513 -2.151 -1.134 -1.112 RESID 703 (C): 5.174 -0.625 ----- 1.399 1.042 0.784 RESID 704 (P): ----- -0.131 0.767 0.208 0.215 ----- RESID 705 (H): -1.227 -0.111 0.399 -1.093 0.257 -0.632 RESID 706 (C): 6.139 -0.485 0.109 1.176 3.082 0.454 RESID 707 (L): -1.772 -0.190 -0.170 -0.776 0.433 0.743 RESID 708 (V): -1.951 0.056 -0.581 -1.713 0.672 -0.770 RESID 709 (A): 1.112 0.039 -0.767 -1.787 -0.189 -0.209 RESID 710 (M): 0.857 -0.174 -0.875 -1.108 0.410 0.224 RESID 711 (E): 2.461 -0.083 ----- -0.424 0.166 0.306 RESID 712 (P): ----- -0.120 0.477 0.131 -0.517 ----- RESID 713 (V): 0.233 -0.357 -0.565 1.389 -0.043 0.013 RESID 714 (S): 1.711 0.092 0.585 -1.373 0.439 0.053 RESID 715 (T): -4.412 -0.299 -0.207 -0.237 -0.694 -0.123 DATA CS_STAT_INFO N RMS: 3.483 ppm Count: 59 Average Difference: -1.168 +/- 3.310 ppm DATA CS_STAT_INFO HA RMS: 0.336 ppm Count: 64 Average Difference: 0.112 +/- 0.320 ppm DATA CS_STAT_INFO C RMS: 1.098 ppm Count: 59 Average Difference: 0.296 +/- 1.066 ppm DATA CS_STAT_INFO CA RMS: 1.227 ppm Count: 63 Average Difference: -0.040 +/- 1.236 ppm DATA CS_STAT_INFO CB RMS: 1.703 ppm Count: 62 Average Difference: -0.488 +/- 1.645 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 59 Average Difference: -0.040 +/- 0.619 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 123.052 -2.985 RESID 653 (N): HA 4.588 4.588 5.092 -0.504 RESID 653 (N): C 175.383 175.383 174.618 0.765 RESID 653 (N): CA 53.194 53.194 53.193 0.001 RESID 653 (N): CB 38.813 38.813 39.512 -0.699 RESID 653 (N): H 8.357 8.357 8.532 -0.175 RESID 654 (T): N 113.812 113.812 114.842 -1.030 RESID 654 (T): HA 4.260 4.260 4.586 -0.326 RESID 654 (T): C 174.825 174.825 174.955 -0.130 RESID 654 (T): CA 61.806 61.806 61.656 0.150 RESID 654 (T): CB 69.645 69.645 69.804 -0.159 RESID 654 (T): H 8.040 8.040 8.388 -0.348 RESID 655 (S): N 117.231 117.231 122.770 -5.539 RESID 655 (S): HA 4.367 4.367 4.443 -0.076 RESID 655 (S): C 174.218 174.218 173.722 0.496 RESID 655 (S): CA 58.681 58.681 57.955 0.726 RESID 655 (S): CB 63.586 63.586 63.367 0.219 RESID 655 (S): H 8.277 8.277 8.551 -0.274 RESID 656 (D): N 121.799 121.799 125.410 -3.611 RESID 656 (D): HA 4.531 4.531 4.466 0.065 RESID 656 (D): C 175.250 175.250 175.462 -0.212 RESID 656 (D): CA 54.385 54.385 54.007 0.378 RESID 656 (D): CB 41.069 41.069 41.788 -0.719 RESID 656 (D): H 8.197 8.197 8.227 -0.030 RESID 657 (Y): N 122.165 122.165 122.180 -0.015 RESID 657 (Y): HA 4.446 4.446 4.530 -0.084 RESID 657 (Y): C 174.607 174.607 175.906 -1.299 RESID 657 (Y): CA 58.688 58.688 57.766 0.922 RESID 657 (Y): CB 39.025 39.025 39.753 -0.728 RESID 657 (Y): H 8.023 8.023 8.422 -0.399 RESID 658 (R): N 128.309 128.309 122.236 6.073 RESID 658 (R): HA 4.377 4.377 4.125 0.252 RESID 658 (R): C 172.871 172.871 175.563 -2.692 RESID 658 (R): CA 55.440 55.440 55.839 -0.399 RESID 658 (R): CB 32.262 32.262 29.678 2.583 RESID 658 (R): H 8.637 8.637 8.515 0.122 RESID 659 (F): N 125.304 125.304 121.857 3.447 RESID 659 (F): HA 4.925 4.925 4.701 0.224 RESID 659 (F): C 174.558 174.558 173.857 0.701 RESID 659 (F): CA 56.471 56.471 56.111 0.360 RESID 659 (F): CB 41.719 41.719 39.464 2.255 RESID 659 (F): H 8.551 8.551 7.711 0.840 RESID 660 (E): N 128.804 128.804 123.892 4.912 RESID 660 (E): HA 3.954 3.954 4.467 -0.513 RESID 660 (E): C 172.361 172.361 174.722 -2.361 RESID 660 (E): CA 56.471 56.471 55.485 0.986 RESID 660 (E): CB 31.644 31.644 32.294 -0.650 RESID 660 (E): H 7.833 7.833 7.998 -0.165 RESID 661 (C): N 127.001 127.001 125.091 1.910 RESID 661 (C): HA 4.358 4.358 4.794 -0.436 RESID 661 (C): C 176.221 176.221 177.302 -1.081 RESID 661 (C): CA 59.045 59.045 58.347 0.698 RESID 661 (C): CB 30.839 30.839 27.677 3.162 RESID 661 (C): H 8.356 8.356 8.729 -0.373 RESID 662 (I): N 127.765 127.765 124.184 3.581 RESID 662 (I): HA 4.128 4.128 3.817 0.311 RESID 662 (I): C 176.439 176.439 176.362 0.077 RESID 662 (I): CA 63.306 63.306 63.759 -0.453 RESID 662 (I): CB 38.462 38.462 36.774 1.688 RESID 662 (I): H 8.075 8.075 8.722 -0.647 RESID 663 (C): N 120.000 120.000 117.008 2.992 RESID 663 (C): HA 4.538 4.538 4.763 -0.225 RESID 663 (C): C 177.046 177.046 176.321 0.725 RESID 663 (C): CA 58.892 58.892 58.685 0.207 RESID 663 (C): CB 30.994 30.994 28.204 2.790 RESID 663 (C): H 7.661 7.661 8.221 -0.560 RESID 664 (G): N 110.372 110.372 112.685 -2.313 RESID 664 (G): C 173.818 173.818 174.315 -0.497 RESID 664 (G): CA 45.859 45.859 45.704 0.155 RESID 664 (G): H 7.855 7.855 8.419 -0.564 RESID 665 (E): N 122.002 122.002 119.480 2.522 RESID 665 (E): HA 4.353 4.353 4.549 -0.196 RESID 665 (E): C 175.990 175.990 176.745 -0.755 RESID 665 (E): CA 56.286 56.286 56.961 -0.675 RESID 665 (E): CB 31.276 31.276 31.023 0.253 RESID 665 (E): H 8.276 8.276 8.208 0.068 RESID 666 (L): N 122.355 122.355 119.271 3.084 RESID 666 (L): HA 4.349 4.349 4.614 -0.265 RESID 666 (L): C 176.816 176.816 174.794 2.022 RESID 666 (L): CA 54.595 54.595 54.028 0.567 RESID 666 (L): CB 42.549 42.549 44.936 -2.387 RESID 666 (L): H 8.341 8.341 8.369 -0.028 RESID 667 (D): N 121.075 121.075 119.521 1.554 RESID 667 (D): HA 4.046 4.046 4.699 -0.653 RESID 667 (D): C 175.432 175.432 174.494 0.938 RESID 667 (D): CA 54.172 54.172 54.337 -0.165 RESID 667 (D): CB 41.069 41.069 41.401 -0.332 RESID 667 (D): H 8.325 8.325 8.587 -0.262 RESID 668 (Q): N 121.978 121.978 117.823 4.155 RESID 668 (Q): HA 4.197 4.197 4.696 -0.499 RESID 668 (Q): C 175.420 175.420 175.594 -0.174 RESID 668 (Q): CA 55.225 55.225 53.299 1.926 RESID 668 (Q): CB 30.149 30.149 32.420 -2.271 RESID 668 (Q): H 8.083 8.083 8.248 -0.165 RESID 669 (I): N 120.079 120.079 123.765 -3.686 RESID 669 (I): HA 3.878 3.878 4.059 -0.181 RESID 669 (I): C 175.347 175.347 175.124 0.223 RESID 669 (I): CA 61.499 61.499 62.006 -0.507 RESID 669 (I): CB 37.123 37.123 36.279 0.844 RESID 669 (I): H 8.155 8.155 8.691 -0.536 RESID 670 (D): N 123.410 123.410 126.024 -2.614 RESID 670 (D): HA 4.426 4.426 4.649 -0.223 RESID 670 (D): C 176.124 176.124 175.619 0.505 RESID 670 (D): CA 53.609 53.609 53.648 -0.039 RESID 670 (D): CB 41.139 41.139 42.963 -1.824 RESID 670 (D): H 7.992 7.992 8.203 -0.211 RESID 671 (R): N 118.285 118.285 118.937 -0.652 RESID 671 (R): HA 4.169 4.169 3.917 0.252 RESID 671 (R): C 176.476 176.476 175.694 0.782 RESID 671 (R): CA 56.038 56.038 58.055 -2.017 RESID 671 (R): CB 29.552 29.552 28.636 0.916 RESID 671 (R): H 8.274 8.274 8.767 -0.493 RESID 672 (K): N 122.196 122.196 120.866 1.330 RESID 672 (K): HA 4.486 4.486 4.723 -0.237 RESID 672 (K): CA 54.947 54.947 53.034 1.913 RESID 672 (K): CB 32.262 32.262 33.035 -0.773 RESID 672 (K): H 8.060 8.060 8.113 -0.053 RESID 673 (P): HA 4.398 4.398 4.508 -0.110 RESID 673 (P): C 177.204 177.204 175.967 1.237 RESID 673 (P): CA 63.964 63.964 62.317 1.647 RESID 673 (P): CB 32.538 32.538 32.338 0.200 RESID 674 (R): N 123.076 123.076 119.095 3.981 RESID 674 (R): HA 5.488 5.488 4.691 0.797 RESID 674 (R): C 174.473 174.473 174.897 -0.424 RESID 674 (R): CA 54.984 54.984 54.747 0.237 RESID 674 (R): CB 35.552 35.552 33.275 2.277 RESID 674 (R): H 8.982 8.982 8.283 0.699 RESID 675 (V): N 116.941 116.941 119.179 -2.238 RESID 675 (V): HA 4.450 4.450 3.962 0.488 RESID 675 (V): C 171.342 171.342 174.688 -3.346 RESID 675 (V): CA 59.526 59.526 59.941 -0.415 RESID 675 (V): CB 35.310 35.310 33.632 1.678 RESID 675 (V): H 9.109 9.109 9.085 0.024 RESID 676 (Q): N 126.293 126.293 125.128 1.165 RESID 676 (Q): HA 4.053 4.053 4.797 -0.744 RESID 676 (Q): C 174.910 174.910 175.400 -0.490 RESID 676 (Q): CA 53.209 53.209 54.557 -1.348 RESID 676 (Q): CB 29.100 29.100 27.317 1.783 RESID 676 (Q): H 7.755 7.755 8.475 -0.720 RESID 677 (C): N 128.217 128.217 127.099 1.118 RESID 677 (C): HA 4.073 4.073 4.826 -0.753 RESID 677 (C): C 177.471 177.471 176.970 0.501 RESID 677 (C): CA 59.449 59.449 58.403 1.046 RESID 677 (C): CB 30.727 30.727 25.593 5.135 RESID 677 (C): H 8.366 8.366 8.717 -0.351 RESID 678 (L): N 131.279 131.279 127.369 3.910 RESID 678 (L): HA 3.838 3.838 4.083 -0.245 RESID 678 (L): C 176.718 176.718 177.435 -0.717 RESID 678 (L): CA 56.849 56.849 57.334 -0.485 RESID 678 (L): CB 42.054 42.054 41.448 0.606 RESID 678 (L): H 8.304 8.304 8.105 0.199 RESID 679 (K): N 120.707 120.707 117.916 2.791 RESID 679 (K): HA 4.335 4.335 4.078 0.257 RESID 679 (K): C 176.160 176.160 177.022 -0.862 RESID 679 (K): CA 57.986 57.986 58.256 -0.270 RESID 679 (K): CB 33.037 33.037 32.571 0.466 RESID 679 (K): H 8.752 8.752 8.286 0.466 RESID 680 (C): N 118.211 118.211 114.192 4.019 RESID 680 (C): HA 4.466 4.466 4.592 -0.126 RESID 680 (C): C 176.306 176.306 174.427 1.879 RESID 680 (C): CA 59.174 59.174 57.338 1.836 RESID 680 (C): CB 31.346 31.346 27.171 4.175 RESID 680 (C): H 8.230 8.230 7.694 0.536 RESID 681 (H): N 113.392 113.392 117.299 -3.907 RESID 681 (H): HA 4.204 4.204 3.932 0.272 RESID 681 (H): C 173.478 173.478 173.111 0.367 RESID 681 (H): CA 56.990 56.990 56.695 0.295 RESID 681 (H): CB 26.556 26.556 27.067 -0.511 RESID 681 (H): H 7.149 7.149 8.060 -0.911 RESID 682 (L): N 124.066 124.066 121.138 2.928 RESID 682 (L): HA 4.295 4.295 4.311 -0.016 RESID 682 (L): C 176.670 176.670 175.270 1.400 RESID 682 (L): CA 56.227 56.227 53.162 3.065 RESID 682 (L): CB 44.035 44.035 42.601 1.434 RESID 682 (L): H 8.172 8.172 7.233 0.939 RESID 683 (W): N 124.208 124.208 126.685 -2.477 RESID 683 (W): HA 5.091 5.091 4.716 0.375 RESID 683 (W): C 174.133 174.133 175.241 -1.108 RESID 683 (W): CA 56.723 56.723 55.812 0.911 RESID 683 (W): CB 31.814 31.814 30.313 1.501 RESID 683 (W): H 8.666 8.666 8.424 0.242 RESID 684 (Q): N 114.943 114.943 120.390 -5.447 RESID 684 (Q): HA 3.965 3.965 4.743 -0.778 RESID 684 (Q): C 176.002 176.002 174.734 1.268 RESID 684 (Q): CA 54.595 54.595 54.920 -0.325 RESID 684 (Q): CB 32.755 32.755 33.800 -1.045 RESID 684 (Q): H 8.655 8.655 8.655 0.000 RESID 685 (H): N 121.485 121.485 122.197 -0.712 RESID 685 (H): HA 5.011 5.011 4.491 0.520 RESID 685 (H): C 175.990 175.990 175.761 0.229 RESID 685 (H): CA 58.024 58.024 57.815 0.209 RESID 685 (H): CB 31.454 31.454 30.544 0.909 RESID 685 (H): H 9.487 9.487 8.297 1.190 RESID 686 (A): N 125.728 125.728 128.427 -2.699 RESID 686 (A): HA 3.702 3.702 4.094 -0.392 RESID 686 (A): C 179.000 179.000 179.215 -0.215 RESID 686 (A): CA 55.158 55.158 55.872 -0.714 RESID 686 (A): CB 17.858 17.858 19.068 -1.210 RESID 686 (A): H 8.436 8.436 8.599 -0.163 RESID 687 (K): N 116.216 116.216 117.700 -1.484 RESID 687 (K): HA 4.124 4.124 4.321 -0.197 RESID 687 (K): C 180.129 180.129 179.229 0.900 RESID 687 (K): CA 58.681 58.681 58.444 0.237 RESID 687 (K): CB 32.262 32.262 31.676 0.586 RESID 687 (K): H 9.407 9.407 8.335 1.072 RESID 688 (C): N 117.136 117.136 115.981 1.155 RESID 688 (C): HA 3.929 3.929 4.431 -0.502 RESID 688 (C): C 176.439 176.439 176.168 0.271 RESID 688 (C): CA 62.584 62.584 61.421 1.163 RESID 688 (C): CB 30.149 30.149 26.290 3.859 RESID 688 (C): H 6.702 6.702 8.426 -1.724 RESID 689 (V): N 106.705 106.705 115.125 -8.420 RESID 689 (V): HA 4.414 4.414 4.379 0.035 RESID 689 (V): C 175.007 175.007 175.187 -0.180 RESID 689 (V): CA 60.160 60.160 61.148 -0.988 RESID 689 (V): CB 30.924 30.924 32.130 -1.206 RESID 689 (V): H 6.932 6.932 7.372 -0.440 RESID 690 (N): N 117.807 117.807 115.428 2.379 RESID 690 (N): HA 4.266 4.266 4.343 -0.077 RESID 690 (N): C 173.405 173.405 174.711 -1.306 RESID 690 (N): CA 54.147 54.147 54.824 -0.677 RESID 690 (N): CB 37.094 37.094 37.054 0.040 RESID 690 (N): H 7.770 7.770 7.675 0.095 RESID 691 (Y): N 120.010 120.010 120.461 -0.451 RESID 691 (Y): HA 4.440 4.440 4.599 -0.159 RESID 691 (Y): C 174.073 174.073 173.755 0.318 RESID 691 (Y): CA 57.695 57.695 58.584 -0.888 RESID 691 (Y): CB 40.575 40.575 40.790 -0.215 RESID 691 (Y): H 8.271 8.271 8.201 0.070 RESID 692 (D): N 126.612 126.612 119.038 7.574 RESID 692 (D): HA 4.365 4.365 4.774 -0.409 RESID 692 (D): C 175.663 175.663 175.286 0.377 RESID 692 (D): CA 52.834 52.834 52.429 0.405 RESID 692 (D): CB 41.374 41.374 43.936 -2.562 RESID 692 (D): H 7.799 7.799 7.614 0.185 RESID 693 (E): N 125.198 125.198 117.172 8.026 RESID 693 (E): HA 3.924 3.924 4.101 -0.177 RESID 693 (E): C 177.119 177.119 178.227 -1.108 RESID 693 (E): CA 58.188 58.188 58.872 -0.684 RESID 693 (E): CB 29.097 29.097 29.349 -0.253 RESID 693 (E): H 8.792 8.792 8.675 0.117 RESID 694 (K): N 120.048 120.048 118.813 1.235 RESID 694 (K): HA 4.070 4.070 3.998 0.072 RESID 694 (K): C 177.168 177.168 178.124 -0.956 RESID 694 (K): CA 57.554 57.554 58.912 -1.358 RESID 694 (K): CB 31.487 31.487 32.081 -0.594 RESID 694 (K): H 8.294 8.294 7.995 0.299 RESID 695 (N): N 117.271 117.271 114.734 2.537 RESID 695 (N): HA 4.610 4.610 4.692 -0.082 RESID 695 (N): C 175.517 175.517 176.529 -1.012 RESID 695 (N): CA 52.975 52.975 53.520 -0.546 RESID 695 (N): CB 38.673 38.673 39.108 -0.435 RESID 695 (N): H 7.809 7.809 8.067 -0.258 RESID 696 (L): N 122.015 122.015 121.990 0.025 RESID 696 (L): HA 4.208 4.208 4.552 -0.344 RESID 696 (L): C 177.823 177.823 177.833 -0.010 RESID 696 (L): CA 57.202 57.202 57.528 -0.326 RESID 696 (L): CB 42.125 42.125 42.246 -0.121 RESID 696 (L): H 7.764 7.764 7.532 0.232 RESID 697 (K): N 116.437 116.437 117.900 -1.463 RESID 697 (K): HA 4.137 4.137 4.113 0.024 RESID 697 (K): C 176.536 176.536 177.841 -1.305 RESID 697 (K): CA 56.957 56.957 58.863 -1.906 RESID 697 (K): CB 32.051 32.051 32.334 -0.283 RESID 697 (K): H 8.277 8.277 7.595 0.682 RESID 698 (I): N 117.807 117.807 117.213 0.594 RESID 698 (I): HA 4.067 4.067 4.183 -0.116 RESID 698 (I): C 175.700 175.700 176.742 -1.042 RESID 698 (I): CA 61.827 61.827 61.788 0.039 RESID 698 (I): CB 39.166 39.166 38.855 0.311 RESID 698 (I): H 7.650 7.650 7.389 0.261 RESID 699 (K): N 123.286 123.286 120.599 2.687 RESID 699 (K): HA 4.755 4.755 4.566 0.189 RESID 699 (K): CA 53.397 53.397 54.773 -1.376 RESID 699 (K): CB 33.601 33.601 32.182 1.419 RESID 699 (K): H 8.121 8.121 8.119 0.002 RESID 700 (P): HA 4.250 4.250 3.939 0.311 RESID 700 (P): C 175.213 175.213 175.604 -0.391 RESID 700 (P): CA 62.800 62.800 62.924 -0.124 RESID 700 (P): CB 32.722 32.722 31.821 0.901 RESID 701 (F): N 122.959 122.959 117.045 5.914 RESID 701 (F): HA 4.247 4.247 4.451 -0.204 RESID 701 (F): C 171.657 171.657 173.205 -1.548 RESID 701 (F): CA 58.140 58.140 55.891 2.249 RESID 701 (F): CB 39.448 39.448 41.281 -1.833 RESID 701 (F): H 8.042 8.042 7.222 0.820 RESID 702 (Y): N 123.854 123.854 121.048 2.806 RESID 702 (Y): HA 5.030 5.030 4.813 0.217 RESID 702 (Y): C 173.915 173.915 175.395 -1.480 RESID 702 (Y): CA 54.806 54.806 56.830 -2.024 RESID 702 (Y): CB 41.069 41.069 42.083 -1.014 RESID 702 (Y): H 6.754 6.754 7.845 -1.091 RESID 703 (C): N 124.963 124.963 119.948 5.015 RESID 703 (C): HA 4.253 4.253 4.854 -0.601 RESID 703 (C): CA 57.300 57.300 56.131 1.169 RESID 703 (C): CB 28.951 28.951 27.706 1.245 RESID 703 (C): H 9.298 9.298 8.511 0.787 RESID 704 (P): HA 4.047 4.047 4.172 -0.125 RESID 704 (P): C 178.818 178.818 178.093 0.725 RESID 704 (P): CA 65.651 65.651 65.484 0.168 RESID 704 (P): CB 31.991 31.991 31.561 0.430 RESID 705 (H): N 115.532 115.532 116.765 -1.233 RESID 705 (H): HA 4.282 4.282 4.328 -0.046 RESID 705 (H): C 177.689 177.689 176.978 0.711 RESID 705 (H): CA 58.646 58.646 58.763 -0.117 RESID 705 (H): CB 29.726 29.726 29.848 -0.122 RESID 705 (H): H 7.843 7.843 8.467 -0.624 RESID 706 (C): N 124.314 124.314 117.631 6.683 RESID 706 (C): HA 3.771 3.771 4.055 -0.284 RESID 706 (C): C 177.204 177.204 177.023 0.181 RESID 706 (C): CA 64.247 64.247 62.949 1.298 RESID 706 (C): CB 29.443 29.443 26.091 3.352 RESID 706 (C): H 8.442 8.442 8.044 0.398 RESID 707 (L): N 119.208 119.208 121.095 -1.887 RESID 707 (L): HA 3.750 3.750 4.028 -0.278 RESID 707 (L): C 178.903 178.903 178.513 0.390 RESID 707 (L): CA 57.202 57.202 58.109 -0.907 RESID 707 (L): CB 41.983 41.983 41.608 0.375 RESID 707 (L): H 8.162 8.162 7.440 0.722 RESID 708 (V): N 116.959 116.959 117.438 -0.479 RESID 708 (V): HA 3.749 3.749 3.843 -0.094 RESID 708 (V): C 176.876 176.876 176.944 -0.068 RESID 708 (V): CA 64.077 64.077 64.269 -0.192 RESID 708 (V): CB 31.984 31.984 30.994 0.990 RESID 708 (V): H 7.161 7.161 7.866 -0.705 RESID 709 (A): N 122.758 122.758 121.854 0.904 RESID 709 (A): HA 4.113 4.113 4.067 0.046 RESID 709 (A): C 177.859 177.859 178.463 -0.604 RESID 709 (A): CA 52.693 52.693 53.517 -0.824 RESID 709 (A): CB 18.736 18.736 19.061 -0.325 RESID 709 (A): H 7.408 7.408 7.511 -0.103 RESID 710 (M): N 117.242 117.242 117.591 -0.349 RESID 710 (M): HA 4.197 4.197 4.245 -0.048 RESID 710 (M): C 175.832 175.832 176.503 -0.671 RESID 710 (M): CA 55.557 55.557 56.984 -1.427 RESID 710 (M): CB 33.440 33.440 33.486 -0.046 RESID 710 (M): H 7.586 7.586 7.750 -0.164 RESID 711 (E): N 122.546 122.546 115.373 7.173 RESID 711 (E): HA 4.387 4.387 4.069 0.318 RESID 711 (E): CA 54.384 54.384 56.258 -1.875 RESID 711 (E): CB 29.444 29.444 28.274 1.170 RESID 711 (E): H 7.828 7.828 7.936 -0.108 RESID 712 (P): HA 4.332 4.332 4.481 -0.149 RESID 712 (P): C 176.876 176.876 176.426 0.450 RESID 712 (P): CA 62.994 62.994 62.925 0.069 RESID 712 (P): CB 31.922 31.922 31.605 0.317 RESID 713 (V): N 120.328 120.328 122.241 -1.913 RESID 713 (V): HA 3.993 3.993 4.214 -0.221 RESID 713 (V): C 176.257 176.257 176.548 -0.291 RESID 713 (V): CA 62.133 62.133 62.256 -0.123 RESID 713 (V): CB 32.615 32.615 32.237 0.378 RESID 713 (V): H 8.157 8.157 8.108 0.049 RESID 714 (S): N 119.503 119.503 120.953 -1.450 RESID 714 (S): HA 4.440 4.440 4.582 -0.142 RESID 714 (S): C 174.619 174.619 173.763 0.856 RESID 714 (S): CA 57.976 57.976 58.297 -0.320 RESID 714 (S): CB 63.816 63.816 62.715 1.101 RESID 714 (S): H 8.368 8.368 8.540 -0.172 RESID 715 (T): N 116.281 116.281 122.160 -5.879 RESID 715 (T): HA 4.261 4.261 4.594 -0.333 RESID 715 (T): C 173.559 173.559 173.909 -0.350 RESID 715 (T): CA 61.499 61.499 61.415 0.084 RESID 715 (T): CB 69.476 69.476 70.274 -0.798 RESID 715 (T): H 8.141 8.141 8.273 -0.132 N HA C CA CB H RESID 654 (T): -1.030 -0.326 -0.130 0.150 -0.159 -0.348 RESID 655 (S): -5.539 -0.076 0.496 0.726 0.219 -0.274 RESID 656 (D): -3.611 0.065 -0.212 0.378 -0.719 -0.030 RESID 657 (Y): -0.015 -0.084 -1.299 0.922 -0.728 -0.399 RESID 658 (R): 6.073 0.252 -2.692 -0.399 2.583 0.122 RESID 659 (F): 3.447 0.224 0.701 0.360 2.255 0.840 RESID 660 (E): 4.912 -0.513 -2.361 0.986 -0.650 -0.165 RESID 661 (C): 1.910 -0.436 -1.081 0.698 3.162 -0.373 RESID 662 (I): 3.581 0.311 0.077 -0.453 1.688 -0.647 RESID 663 (C): 2.992 -0.225 0.725 0.207 2.790 -0.560 RESID 664 (G): -2.313 ----- -0.497 0.155 ----- -0.564 RESID 665 (E): 2.522 -0.196 -0.755 -0.675 0.253 0.068 RESID 666 (L): 3.084 -0.265 2.022 0.567 -2.387 -0.028 RESID 667 (D): 1.554 -0.653 0.938 -0.165 -0.332 -0.262 RESID 668 (Q): 4.155 -0.499 -0.174 1.926 -2.271 -0.165 RESID 669 (I): -3.686 -0.181 0.223 -0.507 0.844 -0.536 RESID 670 (D): -2.614 -0.223 0.505 -0.039 -1.824 -0.211 RESID 671 (R): -0.652 0.252 0.782 -2.017 0.916 -0.493 RESID 672 (K): 1.330 -0.237 ----- 1.913 -0.773 -0.053 RESID 673 (P): ----- -0.110 1.237 1.647 0.200 ----- RESID 674 (R): 3.981 0.797 -0.424 0.237 2.277 0.699 RESID 675 (V): -2.238 0.488 -3.346 -0.415 1.678 0.024 RESID 676 (Q): 1.165 -0.744 -0.490 -1.348 1.783 -0.720 RESID 677 (C): 1.118 -0.753 0.501 1.046 5.135 -0.351 RESID 678 (L): 3.910 -0.245 -0.717 -0.485 0.606 0.199 RESID 679 (K): 2.791 0.257 -0.862 -0.270 0.466 0.466 RESID 680 (C): 4.019 -0.126 1.879 1.836 4.175 0.536 RESID 681 (H): -3.907 0.272 0.367 0.295 -0.511 -0.911 RESID 682 (L): 2.928 -0.016 1.400 3.065 1.434 0.939 RESID 683 (W): -2.477 0.375 -1.108 0.911 1.501 0.242 RESID 684 (Q): -5.447 -0.778 1.268 -0.325 -1.045 0.000 RESID 685 (H): -0.712 0.520 0.229 0.209 0.909 1.190 RESID 686 (A): -2.699 -0.392 -0.215 -0.714 -1.210 -0.163 RESID 687 (K): -1.484 -0.197 0.900 0.237 0.586 1.072 RESID 688 (C): 1.155 -0.502 0.271 1.163 3.859 -1.724 RESID 689 (V): -8.420 0.035 -0.180 -0.988 -1.206 -0.440 RESID 690 (N): 2.379 -0.077 -1.306 -0.677 0.040 0.095 RESID 691 (Y): -0.451 -0.159 0.318 -0.888 -0.215 0.070 RESID 692 (D): 7.574 -0.409 0.377 0.405 -2.562 0.185 RESID 693 (E): 8.026 -0.177 -1.108 -0.684 -0.253 0.117 RESID 694 (K): 1.235 0.072 -0.956 -1.358 -0.594 0.299 RESID 695 (N): 2.537 -0.082 -1.012 -0.546 -0.435 -0.258 RESID 696 (L): 0.025 -0.344 -0.010 -0.326 -0.121 0.232 RESID 697 (K): -1.463 0.024 -1.305 -1.906 -0.283 0.682 RESID 698 (I): 0.594 -0.116 -1.042 0.039 0.311 0.261 RESID 699 (K): 2.687 0.189 ----- -1.376 1.419 0.002 RESID 700 (P): ----- 0.311 -0.391 -0.124 0.901 ----- RESID 701 (F): 5.914 -0.204 -1.548 2.249 -1.833 0.820 RESID 702 (Y): 2.806 0.217 -1.480 -2.024 -1.014 -1.091 RESID 703 (C): 5.015 -0.601 ----- 1.169 1.245 0.787 RESID 704 (P): ----- -0.125 0.725 0.168 0.430 ----- RESID 705 (H): -1.233 -0.046 0.711 -0.117 -0.122 -0.624 RESID 706 (C): 6.683 -0.284 0.181 1.298 3.352 0.398 RESID 707 (L): -1.887 -0.278 0.390 -0.907 0.375 0.722 RESID 708 (V): -0.479 -0.094 -0.068 -0.192 0.990 -0.705 RESID 709 (A): 0.904 0.046 -0.604 -0.824 -0.325 -0.103 RESID 710 (M): -0.349 -0.048 -0.671 -1.427 -0.046 -0.164 RESID 711 (E): 7.173 0.318 ----- -1.875 1.170 -0.108 RESID 712 (P): ----- -0.149 0.450 0.069 0.317 ----- RESID 713 (V): -1.913 -0.221 -0.291 -0.123 0.378 0.049 RESID 714 (S): -1.450 -0.142 0.856 -0.320 1.101 -0.172 RESID 715 (T): -5.879 -0.333 -0.350 0.084 -0.798 -0.132 DATA CS_STAT_INFO N RMS: 3.627 ppm Count: 59 Average Difference: -0.767 +/- 3.575 ppm DATA CS_STAT_INFO HA RMS: 0.337 ppm Count: 64 Average Difference: 0.108 +/- 0.322 ppm DATA CS_STAT_INFO C RMS: 1.044 ppm Count: 59 Average Difference: 0.159 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.040 ppm Count: 63 Average Difference: -0.010 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.624 ppm Count: 62 Average Difference: -0.455 +/- 1.571 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 59 Average Difference: 0.031 +/- 0.543 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 125.328 -5.261 RESID 653 (N): HA 4.588 4.588 4.822 -0.234 RESID 653 (N): C 175.383 175.383 174.983 0.400 RESID 653 (N): CA 53.194 53.194 52.980 0.214 RESID 653 (N): CB 38.813 38.813 38.699 0.114 RESID 653 (N): H 8.357 8.357 8.660 -0.303 RESID 654 (T): N 113.812 113.812 116.155 -2.343 RESID 654 (T): HA 4.260 4.260 4.399 -0.139 RESID 654 (T): C 174.825 174.825 174.831 -0.006 RESID 654 (T): CA 61.806 61.806 62.051 -0.245 RESID 654 (T): CB 69.645 69.645 68.100 1.545 RESID 654 (T): H 8.040 8.040 8.164 -0.124 RESID 655 (S): N 117.231 117.231 120.233 -3.002 RESID 655 (S): HA 4.367 4.367 4.274 0.093 RESID 655 (S): C 174.218 174.218 174.430 -0.212 RESID 655 (S): CA 58.681 58.681 60.120 -1.439 RESID 655 (S): CB 63.586 63.586 63.586 0.000 RESID 655 (S): H 8.277 8.277 8.176 0.101 RESID 656 (D): N 121.799 121.799 121.234 0.565 RESID 656 (D): HA 4.531 4.531 4.569 -0.038 RESID 656 (D): C 175.250 175.250 175.159 0.091 RESID 656 (D): CA 54.385 54.385 53.971 0.414 RESID 656 (D): CB 41.069 41.069 41.940 -0.871 RESID 656 (D): H 8.197 8.197 7.726 0.471 RESID 657 (Y): N 122.165 122.165 118.948 3.217 RESID 657 (Y): HA 4.446 4.446 4.565 -0.119 RESID 657 (Y): C 174.607 174.607 175.926 -1.319 RESID 657 (Y): CA 58.688 58.688 57.674 1.014 RESID 657 (Y): CB 39.025 39.025 38.752 0.273 RESID 657 (Y): H 8.023 8.023 8.757 -0.734 RESID 658 (R): N 128.309 128.309 127.506 0.803 RESID 658 (R): HA 4.377 4.377 4.185 0.192 RESID 658 (R): C 172.871 172.871 175.324 -2.453 RESID 658 (R): CA 55.440 55.440 54.472 0.968 RESID 658 (R): CB 32.262 32.262 28.038 4.223 RESID 658 (R): H 8.637 8.637 8.924 -0.287 RESID 659 (F): N 125.304 125.304 119.692 5.612 RESID 659 (F): HA 4.925 4.925 4.473 0.452 RESID 659 (F): C 174.558 174.558 175.351 -0.793 RESID 659 (F): CA 56.471 56.471 56.836 -0.365 RESID 659 (F): CB 41.719 41.719 38.058 3.661 RESID 659 (F): H 8.551 8.551 7.308 1.243 RESID 660 (E): N 128.804 128.804 124.590 4.214 RESID 660 (E): HA 3.954 3.954 4.562 -0.608 RESID 660 (E): C 172.361 172.361 174.559 -2.198 RESID 660 (E): CA 56.471 56.471 54.920 1.551 RESID 660 (E): CB 31.644 31.644 32.933 -1.289 RESID 660 (E): H 7.833 7.833 8.030 -0.197 RESID 661 (C): N 127.001 127.001 121.241 5.760 RESID 661 (C): HA 4.358 4.358 4.626 -0.268 RESID 661 (C): C 176.221 176.221 177.562 -1.341 RESID 661 (C): CA 59.045 59.045 58.806 0.239 RESID 661 (C): CB 30.839 30.839 27.588 3.251 RESID 661 (C): H 8.356 8.356 8.716 -0.360 RESID 662 (I): N 127.765 127.765 124.654 3.111 RESID 662 (I): HA 4.128 4.128 3.826 0.302 RESID 662 (I): C 176.439 176.439 176.359 0.080 RESID 662 (I): CA 63.306 63.306 63.626 -0.320 RESID 662 (I): CB 38.462 38.462 36.961 1.501 RESID 662 (I): H 8.075 8.075 8.719 -0.644 RESID 663 (C): N 120.000 120.000 117.006 2.994 RESID 663 (C): HA 4.538 4.538 4.785 -0.247 RESID 663 (C): C 177.046 177.046 176.050 0.996 RESID 663 (C): CA 58.892 58.892 58.326 0.566 RESID 663 (C): CB 30.994 30.994 28.066 2.929 RESID 663 (C): H 7.661 7.661 8.120 -0.459 RESID 664 (G): N 110.372 110.372 112.034 -1.662 RESID 664 (G): C 173.818 173.818 173.410 0.408 RESID 664 (G): CA 45.859 45.859 45.522 0.337 RESID 664 (G): H 7.855 7.855 7.982 -0.127 RESID 665 (E): N 122.002 122.002 121.218 0.784 RESID 665 (E): HA 4.353 4.353 4.450 -0.097 RESID 665 (E): C 175.990 175.990 175.505 0.485 RESID 665 (E): CA 56.286 56.286 55.274 1.012 RESID 665 (E): CB 31.276 31.276 32.443 -1.167 RESID 665 (E): H 8.276 8.276 8.314 -0.038 RESID 666 (L): N 122.355 122.355 123.582 -1.227 RESID 666 (L): HA 4.349 4.349 4.256 0.093 RESID 666 (L): C 176.816 176.816 176.900 -0.084 RESID 666 (L): CA 54.595 54.595 55.720 -1.125 RESID 666 (L): CB 42.549 42.549 42.101 0.448 RESID 666 (L): H 8.341 8.341 8.695 -0.354 RESID 667 (D): N 121.075 121.075 125.728 -4.653 RESID 667 (D): HA 4.046 4.046 4.556 -0.510 RESID 667 (D): C 175.432 175.432 175.126 0.306 RESID 667 (D): CA 54.172 54.172 53.921 0.251 RESID 667 (D): CB 41.069 41.069 39.200 1.869 RESID 667 (D): H 8.325 8.325 8.660 -0.335 RESID 668 (Q): N 121.978 121.978 118.240 3.738 RESID 668 (Q): HA 4.197 4.197 4.728 -0.531 RESID 668 (Q): C 175.420 175.420 175.424 -0.004 RESID 668 (Q): CA 55.225 55.225 54.649 0.576 RESID 668 (Q): CB 30.149 30.149 31.966 -1.817 RESID 668 (Q): H 8.083 8.083 7.784 0.299 RESID 669 (I): N 120.079 120.079 122.013 -1.934 RESID 669 (I): HA 3.878 3.878 3.904 -0.026 RESID 669 (I): C 175.347 175.347 176.172 -0.825 RESID 669 (I): CA 61.499 61.499 63.346 -1.847 RESID 669 (I): CB 37.123 37.123 37.800 -0.677 RESID 669 (I): H 8.155 8.155 8.800 -0.645 RESID 670 (D): N 123.410 123.410 118.765 4.645 RESID 670 (D): HA 4.426 4.426 4.406 0.020 RESID 670 (D): C 176.124 176.124 176.834 -0.710 RESID 670 (D): CA 53.609 53.609 56.223 -2.614 RESID 670 (D): CB 41.139 41.139 40.691 0.448 RESID 670 (D): H 7.992 7.992 8.264 -0.272 RESID 671 (R): N 118.285 118.285 118.391 -0.106 RESID 671 (R): HA 4.169 4.169 4.449 -0.280 RESID 671 (R): C 176.476 176.476 176.061 0.415 RESID 671 (R): CA 56.038 56.038 56.871 -0.833 RESID 671 (R): CB 29.552 29.552 32.249 -2.697 RESID 671 (R): H 8.274 8.274 7.587 0.687 RESID 672 (K): N 122.196 122.196 119.168 3.028 RESID 672 (K): HA 4.486 4.486 4.844 -0.358 RESID 672 (K): CA 54.947 54.947 52.464 2.483 RESID 672 (K): CB 32.262 32.262 32.736 -0.474 RESID 672 (K): H 8.060 8.060 8.126 -0.066 RESID 673 (P): HA 4.398 4.398 4.330 0.068 RESID 673 (P): C 177.204 177.204 175.907 1.297 RESID 673 (P): CA 63.964 63.964 63.416 0.548 RESID 673 (P): CB 32.538 32.538 32.052 0.486 RESID 674 (R): N 123.076 123.076 121.997 1.079 RESID 674 (R): HA 5.488 5.488 4.592 0.896 RESID 674 (R): C 174.473 174.473 174.935 -0.462 RESID 674 (R): CA 54.984 54.984 54.553 0.431 RESID 674 (R): CB 35.552 35.552 32.605 2.947 RESID 674 (R): H 8.982 8.982 8.190 0.792 RESID 675 (V): N 116.941 116.941 118.269 -1.328 RESID 675 (V): HA 4.450 4.450 4.286 0.164 RESID 675 (V): C 171.342 171.342 175.276 -3.934 RESID 675 (V): CA 59.526 59.526 59.817 -0.291 RESID 675 (V): CB 35.310 35.310 34.138 1.172 RESID 675 (V): H 9.109 9.109 8.407 0.702 RESID 676 (Q): N 126.293 126.293 121.648 4.645 RESID 676 (Q): HA 4.053 4.053 4.730 -0.677 RESID 676 (Q): C 174.910 174.910 174.936 -0.026 RESID 676 (Q): CA 53.209 53.209 54.167 -0.958 RESID 676 (Q): CB 29.100 29.100 30.718 -1.618 RESID 676 (Q): H 7.755 7.755 7.978 -0.223 RESID 677 (C): N 128.217 128.217 120.895 7.322 RESID 677 (C): HA 4.073 4.073 5.357 -1.284 RESID 677 (C): C 177.471 177.471 176.473 0.998 RESID 677 (C): CA 59.449 59.449 57.724 1.725 RESID 677 (C): CB 30.727 30.727 28.049 2.678 RESID 677 (C): H 8.366 8.366 8.674 -0.308 RESID 678 (L): N 131.279 131.279 127.908 3.371 RESID 678 (L): HA 3.838 3.838 4.161 -0.323 RESID 678 (L): C 176.718 176.718 177.563 -0.845 RESID 678 (L): CA 56.849 56.849 57.649 -0.800 RESID 678 (L): CB 42.054 42.054 41.447 0.608 RESID 678 (L): H 8.304 8.304 8.752 -0.448 RESID 679 (K): N 120.707 120.707 118.527 2.180 RESID 679 (K): HA 4.335 4.335 4.043 0.292 RESID 679 (K): C 176.160 176.160 176.872 -0.712 RESID 679 (K): CA 57.986 57.986 58.684 -0.698 RESID 679 (K): CB 33.037 33.037 32.722 0.315 RESID 679 (K): H 8.752 8.752 8.431 0.321 RESID 680 (C): N 118.211 118.211 114.266 3.945 RESID 680 (C): HA 4.466 4.466 4.516 -0.050 RESID 680 (C): C 176.306 176.306 174.510 1.796 RESID 680 (C): CA 59.174 59.174 56.990 2.184 RESID 680 (C): CB 31.346 31.346 27.490 3.856 RESID 680 (C): H 8.230 8.230 7.464 0.766 RESID 681 (H): N 113.392 113.392 116.754 -3.362 RESID 681 (H): HA 4.204 4.204 3.759 0.446 RESID 681 (H): C 173.478 173.478 172.742 0.736 RESID 681 (H): CA 56.990 56.990 56.363 0.627 RESID 681 (H): CB 26.556 26.556 26.301 0.255 RESID 681 (H): H 7.149 7.149 7.714 -0.565 RESID 682 (L): N 124.066 124.066 120.479 3.587 RESID 682 (L): HA 4.295 4.295 4.196 0.099 RESID 682 (L): C 176.670 176.670 174.701 1.969 RESID 682 (L): CA 56.227 56.227 53.022 3.205 RESID 682 (L): CB 44.035 44.035 43.023 1.012 RESID 682 (L): H 8.172 8.172 7.058 1.114 RESID 683 (W): N 124.208 124.208 124.482 -0.274 RESID 683 (W): HA 5.091 5.091 4.762 0.329 RESID 683 (W): C 174.133 174.133 175.033 -0.900 RESID 683 (W): CA 56.723 56.723 55.582 1.141 RESID 683 (W): CB 31.814 31.814 31.513 0.301 RESID 683 (W): H 8.666 8.666 8.077 0.589 RESID 684 (Q): N 114.943 114.943 118.809 -3.866 RESID 684 (Q): HA 3.965 3.965 4.678 -0.713 RESID 684 (Q): C 176.002 176.002 174.478 1.524 RESID 684 (Q): CA 54.595 54.595 54.426 0.169 RESID 684 (Q): CB 32.755 32.755 33.879 -1.124 RESID 684 (Q): H 8.655 8.655 8.840 -0.185 RESID 685 (H): N 121.485 121.485 118.777 2.708 RESID 685 (H): HA 5.011 5.011 4.574 0.437 RESID 685 (H): C 175.990 175.990 175.720 0.270 RESID 685 (H): CA 58.024 58.024 56.766 1.258 RESID 685 (H): CB 31.454 31.454 30.683 0.771 RESID 685 (H): H 9.487 9.487 8.240 1.247 RESID 686 (A): N 125.728 125.728 128.526 -2.798 RESID 686 (A): HA 3.702 3.702 4.242 -0.540 RESID 686 (A): C 179.000 179.000 178.905 0.095 RESID 686 (A): CA 55.158 55.158 55.520 -0.362 RESID 686 (A): CB 17.858 17.858 18.970 -1.112 RESID 686 (A): H 8.436 8.436 8.700 -0.264 RESID 687 (K): N 116.216 116.216 115.568 0.648 RESID 687 (K): HA 4.124 4.124 4.467 -0.343 RESID 687 (K): C 180.129 180.129 176.080 4.049 RESID 687 (K): CA 58.681 58.681 56.702 1.979 RESID 687 (K): CB 32.262 32.262 31.438 0.824 RESID 687 (K): H 9.407 9.407 7.947 1.460 RESID 688 (C): N 117.136 117.136 117.626 -0.490 RESID 688 (C): HA 3.929 3.929 4.664 -0.735 RESID 688 (C): C 176.439 176.439 175.606 0.833 RESID 688 (C): CA 62.584 62.584 59.359 3.225 RESID 688 (C): CB 30.149 30.149 27.710 2.439 RESID 688 (C): H 6.702 6.702 7.633 -0.931 RESID 689 (V): N 106.705 106.705 116.101 -9.396 RESID 689 (V): HA 4.414 4.414 4.325 0.089 RESID 689 (V): C 175.007 175.007 174.706 0.301 RESID 689 (V): CA 60.160 60.160 62.148 -1.988 RESID 689 (V): CB 30.924 30.924 33.193 -2.269 RESID 689 (V): H 6.932 6.932 7.232 -0.300 RESID 690 (N): N 117.807 117.807 117.701 0.106 RESID 690 (N): HA 4.266 4.266 4.495 -0.229 RESID 690 (N): C 173.405 173.405 173.822 -0.417 RESID 690 (N): CA 54.147 54.147 54.592 -0.445 RESID 690 (N): CB 37.094 37.094 37.659 -0.565 RESID 690 (N): H 7.770 7.770 8.158 -0.388 RESID 691 (Y): N 120.010 120.010 121.869 -1.859 RESID 691 (Y): HA 4.440 4.440 4.666 -0.226 RESID 691 (Y): C 174.073 174.073 172.802 1.271 RESID 691 (Y): CA 57.695 57.695 57.774 -0.079 RESID 691 (Y): CB 40.575 40.575 42.459 -1.884 RESID 691 (Y): H 8.271 8.271 7.928 0.343 RESID 692 (D): N 126.612 126.612 117.977 8.635 RESID 692 (D): HA 4.365 4.365 4.797 -0.432 RESID 692 (D): C 175.663 175.663 175.212 0.451 RESID 692 (D): CA 52.834 52.834 52.809 0.025 RESID 692 (D): CB 41.374 41.374 43.727 -2.353 RESID 692 (D): H 7.799 7.799 7.640 0.159 RESID 693 (E): N 125.198 125.198 117.209 7.989 RESID 693 (E): HA 3.924 3.924 4.078 -0.154 RESID 693 (E): C 177.119 177.119 178.151 -1.032 RESID 693 (E): CA 58.188 58.188 58.847 -0.659 RESID 693 (E): CB 29.097 29.097 29.209 -0.112 RESID 693 (E): H 8.792 8.792 8.718 0.074 RESID 694 (K): N 120.048 120.048 119.775 0.273 RESID 694 (K): HA 4.070 4.070 3.994 0.076 RESID 694 (K): C 177.168 177.168 178.843 -1.675 RESID 694 (K): CA 57.554 57.554 59.207 -1.653 RESID 694 (K): CB 31.487 31.487 31.946 -0.459 RESID 694 (K): H 8.294 8.294 7.991 0.303 RESID 695 (N): N 117.271 117.271 116.250 1.021 RESID 695 (N): HA 4.610 4.610 4.654 -0.044 RESID 695 (N): C 175.517 175.517 176.741 -1.224 RESID 695 (N): CA 52.975 52.975 54.173 -1.198 RESID 695 (N): CB 38.673 38.673 38.884 -0.211 RESID 695 (N): H 7.809 7.809 8.146 -0.337 RESID 696 (L): N 122.015 122.015 121.963 0.052 RESID 696 (L): HA 4.208 4.208 4.504 -0.296 RESID 696 (L): C 177.823 177.823 177.691 0.132 RESID 696 (L): CA 57.202 57.202 57.510 -0.308 RESID 696 (L): CB 42.125 42.125 42.247 -0.122 RESID 696 (L): H 7.764 7.764 7.445 0.319 RESID 697 (K): N 116.437 116.437 117.484 -1.047 RESID 697 (K): HA 4.137 4.137 4.155 -0.018 RESID 697 (K): C 176.536 176.536 177.264 -0.728 RESID 697 (K): CA 56.957 56.957 58.677 -1.720 RESID 697 (K): CB 32.051 32.051 32.306 -0.255 RESID 697 (K): H 8.277 8.277 7.743 0.534 RESID 698 (I): N 117.807 117.807 117.740 0.067 RESID 698 (I): HA 4.067 4.067 4.159 -0.092 RESID 698 (I): C 175.700 175.700 176.645 -0.945 RESID 698 (I): CA 61.827 61.827 61.584 0.243 RESID 698 (I): CB 39.166 39.166 39.093 0.073 RESID 698 (I): H 7.650 7.650 7.244 0.406 RESID 699 (K): N 123.286 123.286 120.846 2.440 RESID 699 (K): HA 4.755 4.755 4.545 0.210 RESID 699 (K): CA 53.397 53.397 54.828 -1.431 RESID 699 (K): CB 33.601 33.601 32.149 1.452 RESID 699 (K): H 8.121 8.121 8.168 -0.047 RESID 700 (P): HA 4.250 4.250 3.793 0.457 RESID 700 (P): C 175.213 175.213 175.206 0.007 RESID 700 (P): CA 62.800 62.800 62.832 -0.032 RESID 700 (P): CB 32.722 32.722 31.991 0.731 RESID 701 (F): N 122.959 122.959 115.783 7.176 RESID 701 (F): HA 4.247 4.247 4.665 -0.418 RESID 701 (F): C 171.657 171.657 173.455 -1.798 RESID 701 (F): CA 58.140 58.140 56.364 1.776 RESID 701 (F): CB 39.448 39.448 40.614 -1.166 RESID 701 (F): H 8.042 8.042 7.102 0.940 RESID 702 (Y): N 123.854 123.854 122.416 1.438 RESID 702 (Y): HA 5.030 5.030 4.816 0.214 RESID 702 (Y): C 173.915 173.915 175.378 -1.463 RESID 702 (Y): CA 54.806 54.806 56.764 -1.958 RESID 702 (Y): CB 41.069 41.069 41.705 -0.636 RESID 702 (Y): H 6.754 6.754 7.952 -1.198 RESID 703 (C): N 124.963 124.963 120.976 3.987 RESID 703 (C): HA 4.253 4.253 4.704 -0.451 RESID 703 (C): CA 57.300 57.300 56.512 0.788 RESID 703 (C): CB 28.951 28.951 27.592 1.359 RESID 703 (C): H 9.298 9.298 8.415 0.883 RESID 704 (P): HA 4.047 4.047 4.173 -0.126 RESID 704 (P): C 178.818 178.818 178.260 0.558 RESID 704 (P): CA 65.651 65.651 65.769 -0.118 RESID 704 (P): CB 31.991 31.991 31.593 0.398 RESID 705 (H): N 115.532 115.532 117.981 -2.449 RESID 705 (H): HA 4.282 4.282 4.327 -0.045 RESID 705 (H): C 177.689 177.689 177.116 0.573 RESID 705 (H): CA 58.646 58.646 60.575 -1.929 RESID 705 (H): CB 29.726 29.726 29.654 0.072 RESID 705 (H): H 7.843 7.843 8.598 -0.755 RESID 706 (C): N 124.314 124.314 118.375 5.939 RESID 706 (C): HA 3.771 3.771 4.056 -0.285 RESID 706 (C): C 177.204 177.204 177.092 0.112 RESID 706 (C): CA 64.247 64.247 63.480 0.767 RESID 706 (C): CB 29.443 29.443 26.209 3.234 RESID 706 (C): H 8.442 8.442 7.791 0.651 RESID 707 (L): N 119.208 119.208 120.527 -1.319 RESID 707 (L): HA 3.750 3.750 3.827 -0.077 RESID 707 (L): C 178.903 178.903 178.931 -0.028 RESID 707 (L): CA 57.202 57.202 58.214 -1.012 RESID 707 (L): CB 41.983 41.983 41.528 0.455 RESID 707 (L): H 8.162 8.162 7.418 0.744 RESID 708 (V): N 116.959 116.959 118.502 -1.543 RESID 708 (V): HA 3.749 3.749 3.814 -0.065 RESID 708 (V): C 176.876 176.876 177.609 -0.733 RESID 708 (V): CA 64.077 64.077 65.825 -1.748 RESID 708 (V): CB 31.984 31.984 31.393 0.591 RESID 708 (V): H 7.161 7.161 7.940 -0.779 RESID 709 (A): N 122.758 122.758 121.697 1.061 RESID 709 (A): HA 4.113 4.113 4.009 0.104 RESID 709 (A): C 177.859 177.859 178.390 -0.531 RESID 709 (A): CA 52.693 52.693 54.558 -1.865 RESID 709 (A): CB 18.736 18.736 18.807 -0.071 RESID 709 (A): H 7.408 7.408 7.575 -0.167 RESID 710 (M): N 117.242 117.242 117.097 0.145 RESID 710 (M): HA 4.197 4.197 4.427 -0.230 RESID 710 (M): C 175.832 175.832 176.619 -0.787 RESID 710 (M): CA 55.557 55.557 56.556 -1.000 RESID 710 (M): CB 33.440 33.440 33.702 -0.262 RESID 710 (M): H 7.586 7.586 7.542 0.044 RESID 711 (E): N 122.546 122.546 116.098 6.448 RESID 711 (E): HA 4.387 4.387 4.163 0.224 RESID 711 (E): CA 54.384 54.384 56.649 -2.265 RESID 711 (E): CB 29.444 29.444 28.699 0.745 RESID 711 (E): H 7.828 7.828 7.922 -0.094 RESID 712 (P): HA 4.332 4.332 4.472 -0.140 RESID 712 (P): C 176.876 176.876 176.213 0.663 RESID 712 (P): CA 62.994 62.994 63.036 -0.042 RESID 712 (P): CB 31.922 31.922 32.049 -0.127 RESID 713 (V): N 120.328 120.328 119.901 0.427 RESID 713 (V): HA 3.993 3.993 4.226 -0.233 RESID 713 (V): C 176.257 176.257 176.694 -0.437 RESID 713 (V): CA 62.133 62.133 62.242 -0.109 RESID 713 (V): CB 32.615 32.615 32.352 0.263 RESID 713 (V): H 8.157 8.157 8.056 0.101 RESID 714 (S): N 119.503 119.503 120.107 -0.604 RESID 714 (S): HA 4.440 4.440 4.448 -0.008 RESID 714 (S): C 174.619 174.619 174.621 -0.002 RESID 714 (S): CA 57.976 57.976 58.987 -1.011 RESID 714 (S): CB 63.816 63.816 63.391 0.425 RESID 714 (S): H 8.368 8.368 8.531 -0.163 RESID 715 (T): N 116.281 116.281 121.959 -5.678 RESID 715 (T): HA 4.261 4.261 4.512 -0.251 RESID 715 (T): C 173.559 173.559 174.005 -0.446 RESID 715 (T): CA 61.499 61.499 62.119 -0.620 RESID 715 (T): CB 69.476 69.476 70.115 -0.639 RESID 715 (T): H 8.141 8.141 8.369 -0.228 N HA C CA CB H RESID 654 (T): -2.343 -0.139 -0.006 -0.245 1.545 -0.124 RESID 655 (S): -3.002 0.093 -0.212 -1.439 0.000 0.101 RESID 656 (D): 0.565 -0.038 0.091 0.414 -0.871 0.471 RESID 657 (Y): 3.217 -0.119 -1.319 1.014 0.273 -0.734 RESID 658 (R): 0.803 0.192 -2.453 0.968 4.223 -0.287 RESID 659 (F): 5.612 0.452 -0.793 -0.365 3.661 1.243 RESID 660 (E): 4.214 -0.608 -2.198 1.551 -1.289 -0.197 RESID 661 (C): 5.760 -0.268 -1.341 0.239 3.251 -0.360 RESID 662 (I): 3.111 0.302 0.080 -0.320 1.501 -0.644 RESID 663 (C): 2.994 -0.247 0.996 0.566 2.929 -0.459 RESID 664 (G): -1.662 ----- 0.408 0.337 ----- -0.127 RESID 665 (E): 0.784 -0.097 0.485 1.012 -1.167 -0.038 RESID 666 (L): -1.227 0.093 -0.084 -1.125 0.448 -0.354 RESID 667 (D): -4.653 -0.510 0.306 0.251 1.869 -0.335 RESID 668 (Q): 3.738 -0.531 -0.004 0.576 -1.817 0.299 RESID 669 (I): -1.934 -0.026 -0.825 -1.847 -0.677 -0.645 RESID 670 (D): 4.645 0.020 -0.710 -2.614 0.448 -0.272 RESID 671 (R): -0.106 -0.280 0.415 -0.833 -2.697 0.687 RESID 672 (K): 3.028 -0.358 ----- 2.483 -0.474 -0.066 RESID 673 (P): ----- 0.068 1.297 0.548 0.486 ----- RESID 674 (R): 1.079 0.896 -0.462 0.431 2.947 0.792 RESID 675 (V): -1.328 0.164 -3.934 -0.291 1.172 0.702 RESID 676 (Q): 4.645 -0.677 -0.026 -0.958 -1.618 -0.223 RESID 677 (C): 7.322 -1.284 0.998 1.725 2.678 -0.308 RESID 678 (L): 3.371 -0.323 -0.845 -0.800 0.608 -0.448 RESID 679 (K): 2.180 0.292 -0.712 -0.698 0.315 0.321 RESID 680 (C): 3.945 -0.050 1.796 2.184 3.856 0.766 RESID 681 (H): -3.362 0.446 0.736 0.627 0.255 -0.565 RESID 682 (L): 3.587 0.099 1.969 3.205 1.012 1.114 RESID 683 (W): -0.274 0.329 -0.900 1.141 0.301 0.589 RESID 684 (Q): -3.866 -0.713 1.524 0.169 -1.124 -0.185 RESID 685 (H): 2.708 0.437 0.270 1.258 0.771 1.247 RESID 686 (A): -2.798 -0.540 0.095 -0.362 -1.112 -0.264 RESID 687 (K): 0.648 -0.343 4.049 1.979 0.824 1.460 RESID 688 (C): -0.490 -0.735 0.833 3.225 2.439 -0.931 RESID 689 (V): -9.396 0.089 0.301 -1.988 -2.269 -0.300 RESID 690 (N): 0.106 -0.229 -0.417 -0.445 -0.565 -0.388 RESID 691 (Y): -1.859 -0.226 1.271 -0.079 -1.884 0.343 RESID 692 (D): 8.635 -0.432 0.451 0.025 -2.353 0.159 RESID 693 (E): 7.989 -0.154 -1.032 -0.659 -0.112 0.074 RESID 694 (K): 0.273 0.076 -1.675 -1.653 -0.459 0.303 RESID 695 (N): 1.021 -0.044 -1.224 -1.198 -0.211 -0.337 RESID 696 (L): 0.052 -0.296 0.132 -0.308 -0.122 0.319 RESID 697 (K): -1.047 -0.018 -0.728 -1.720 -0.255 0.534 RESID 698 (I): 0.067 -0.092 -0.945 0.243 0.073 0.406 RESID 699 (K): 2.440 0.210 ----- -1.431 1.452 -0.047 RESID 700 (P): ----- 0.457 0.007 -0.032 0.731 ----- RESID 701 (F): 7.176 -0.418 -1.798 1.776 -1.166 0.940 RESID 702 (Y): 1.438 0.214 -1.463 -1.958 -0.636 -1.198 RESID 703 (C): 3.987 -0.451 ----- 0.788 1.359 0.883 RESID 704 (P): ----- -0.126 0.558 -0.118 0.398 ----- RESID 705 (H): -2.449 -0.045 0.573 -1.929 0.072 -0.755 RESID 706 (C): 5.939 -0.285 0.112 0.767 3.234 0.651 RESID 707 (L): -1.319 -0.077 -0.028 -1.012 0.455 0.744 RESID 708 (V): -1.543 -0.065 -0.733 -1.748 0.591 -0.779 RESID 709 (A): 1.061 0.104 -0.531 -1.865 -0.071 -0.167 RESID 710 (M): 0.145 -0.230 -0.787 -1.000 -0.262 0.044 RESID 711 (E): 6.448 0.224 ----- -2.265 0.745 -0.094 RESID 712 (P): ----- -0.140 0.663 -0.042 -0.127 ----- RESID 713 (V): 0.427 -0.233 -0.437 -0.109 0.263 0.101 RESID 714 (S): -0.604 -0.008 -0.002 -1.011 0.425 -0.163 RESID 715 (T): -5.678 -0.251 -0.446 -0.620 -0.639 -0.228 DATA CS_STAT_INFO N RMS: 3.735 ppm Count: 59 Average Difference: -0.999 +/- 3.630 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 64 Average Difference: 0.099 +/- 0.350 ppm DATA CS_STAT_INFO C RMS: 1.185 ppm Count: 59 Average Difference: 0.140 +/- 1.187 ppm DATA CS_STAT_INFO CA RMS: 1.301 ppm Count: 63 Average Difference: 0.085 +/- 1.308 ppm DATA CS_STAT_INFO CB RMS: 1.576 ppm Count: 62 Average Difference: -0.383 +/- 1.541 ppm DATA CS_STAT_INFO HN RMS: 0.580 ppm Count: 59 Average Difference: -0.050 +/- 0.583 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 119.083 0.984 RESID 653 (N): HA 4.588 4.588 4.574 0.014 RESID 653 (N): C 175.383 175.383 174.497 0.886 RESID 653 (N): CA 53.194 53.194 54.876 -1.682 RESID 653 (N): CB 38.813 38.813 37.980 0.834 RESID 653 (N): H 8.357 8.357 8.781 -0.424 RESID 654 (T): N 113.812 113.812 111.336 2.476 RESID 654 (T): HA 4.260 4.260 4.456 -0.196 RESID 654 (T): C 174.825 174.825 172.724 2.101 RESID 654 (T): CA 61.806 61.806 61.343 0.463 RESID 654 (T): CB 69.645 69.645 70.035 -0.390 RESID 654 (T): H 8.040 8.040 7.692 0.348 RESID 655 (S): N 117.231 117.231 117.724 -0.493 RESID 655 (S): HA 4.367 4.367 4.582 -0.215 RESID 655 (S): C 174.218 174.218 173.359 0.859 RESID 655 (S): CA 58.681 58.681 57.451 1.230 RESID 655 (S): CB 63.586 63.586 63.615 -0.029 RESID 655 (S): H 8.277 8.277 8.265 0.012 RESID 656 (D): N 121.799 121.799 124.387 -2.588 RESID 656 (D): HA 4.531 4.531 4.632 -0.101 RESID 656 (D): C 175.250 175.250 174.650 0.600 RESID 656 (D): CA 54.385 54.385 53.637 0.748 RESID 656 (D): CB 41.069 41.069 41.791 -0.722 RESID 656 (D): H 8.197 8.197 8.406 -0.209 RESID 657 (Y): N 122.165 122.165 121.570 0.595 RESID 657 (Y): HA 4.446 4.446 4.403 0.043 RESID 657 (Y): C 174.607 174.607 176.090 -1.483 RESID 657 (Y): CA 58.688 58.688 57.580 1.108 RESID 657 (Y): CB 39.025 39.025 38.740 0.285 RESID 657 (Y): H 8.023 8.023 8.570 -0.547 RESID 658 (R): N 128.309 128.309 126.680 1.629 RESID 658 (R): HA 4.377 4.377 4.108 0.269 RESID 658 (R): C 172.871 172.871 175.343 -2.472 RESID 658 (R): CA 55.440 55.440 55.494 -0.054 RESID 658 (R): CB 32.262 32.262 28.541 3.721 RESID 658 (R): H 8.637 8.637 8.846 -0.209 RESID 659 (F): N 125.304 125.304 119.176 6.128 RESID 659 (F): HA 4.925 4.925 4.376 0.549 RESID 659 (F): C 174.558 174.558 174.946 -0.388 RESID 659 (F): CA 56.471 56.471 55.595 0.876 RESID 659 (F): CB 41.719 41.719 37.004 4.715 RESID 659 (F): H 8.551 8.551 7.182 1.369 RESID 660 (E): N 128.804 128.804 123.716 5.088 RESID 660 (E): HA 3.954 3.954 4.506 -0.552 RESID 660 (E): C 172.361 172.361 174.517 -2.156 RESID 660 (E): CA 56.471 56.471 54.693 1.778 RESID 660 (E): CB 31.644 31.644 33.397 -1.753 RESID 660 (E): H 7.833 7.833 7.797 0.036 RESID 661 (C): N 127.001 127.001 123.098 3.903 RESID 661 (C): HA 4.358 4.358 4.625 -0.267 RESID 661 (C): C 176.221 176.221 177.428 -1.207 RESID 661 (C): CA 59.045 59.045 58.618 0.427 RESID 661 (C): CB 30.839 30.839 28.197 2.642 RESID 661 (C): H 8.356 8.356 8.761 -0.405 RESID 662 (I): N 127.765 127.765 123.299 4.466 RESID 662 (I): HA 4.128 4.128 3.856 0.272 RESID 662 (I): C 176.439 176.439 176.326 0.113 RESID 662 (I): CA 63.306 63.306 63.671 -0.365 RESID 662 (I): CB 38.462 38.462 37.465 0.997 RESID 662 (I): H 8.075 8.075 8.530 -0.455 RESID 663 (C): N 120.000 120.000 115.437 4.563 RESID 663 (C): HA 4.538 4.538 4.574 -0.036 RESID 663 (C): C 177.046 177.046 176.378 0.668 RESID 663 (C): CA 58.892 58.892 58.947 -0.055 RESID 663 (C): CB 30.994 30.994 27.512 3.482 RESID 663 (C): H 7.661 7.661 8.002 -0.341 RESID 664 (G): N 110.372 110.372 112.049 -1.677 RESID 664 (G): C 173.818 173.818 174.942 -1.124 RESID 664 (G): CA 45.859 45.859 45.523 0.336 RESID 664 (G): H 7.855 7.855 8.266 -0.411 RESID 665 (E): N 122.002 122.002 120.056 1.946 RESID 665 (E): HA 4.353 4.353 4.244 0.109 RESID 665 (E): C 175.990 175.990 177.012 -1.022 RESID 665 (E): CA 56.286 56.286 58.163 -1.877 RESID 665 (E): CB 31.276 31.276 30.501 0.775 RESID 665 (E): H 8.276 8.276 8.007 0.269 RESID 666 (L): N 122.355 122.355 115.828 6.527 RESID 666 (L): HA 4.349 4.349 4.581 -0.232 RESID 666 (L): C 176.816 176.816 174.566 2.250 RESID 666 (L): CA 54.595 54.595 54.137 0.458 RESID 666 (L): CB 42.549 42.549 44.858 -2.309 RESID 666 (L): H 8.341 8.341 7.857 0.484 RESID 667 (D): N 121.075 121.075 119.409 1.666 RESID 667 (D): HA 4.046 4.046 4.664 -0.618 RESID 667 (D): C 175.432 175.432 174.377 1.055 RESID 667 (D): CA 54.172 54.172 54.050 0.123 RESID 667 (D): CB 41.069 41.069 41.366 -0.297 RESID 667 (D): H 8.325 8.325 8.403 -0.078 RESID 668 (Q): N 121.978 121.978 119.797 2.181 RESID 668 (Q): HA 4.197 4.197 4.771 -0.574 RESID 668 (Q): C 175.420 175.420 174.703 0.717 RESID 668 (Q): CA 55.225 55.225 54.121 1.103 RESID 668 (Q): CB 30.149 30.149 31.752 -1.603 RESID 668 (Q): H 8.083 8.083 8.134 -0.051 RESID 669 (I): N 120.079 120.079 118.117 1.962 RESID 669 (I): HA 3.878 3.878 4.343 -0.465 RESID 669 (I): C 175.347 175.347 176.697 -1.350 RESID 669 (I): CA 61.499 61.499 61.687 -0.188 RESID 669 (I): CB 37.123 37.123 38.692 -1.569 RESID 669 (I): H 8.155 8.155 8.577 -0.422 RESID 670 (D): N 123.410 123.410 121.466 1.944 RESID 670 (D): HA 4.426 4.426 4.427 -0.001 RESID 670 (D): C 176.124 176.124 177.308 -1.184 RESID 670 (D): CA 53.609 53.609 56.601 -2.992 RESID 670 (D): CB 41.139 41.139 40.910 0.229 RESID 670 (D): H 7.992 7.992 8.029 -0.037 RESID 671 (R): N 118.285 118.285 119.747 -1.462 RESID 671 (R): HA 4.169 4.169 4.217 -0.048 RESID 671 (R): C 176.476 176.476 175.914 0.562 RESID 671 (R): CA 56.038 56.038 57.569 -1.531 RESID 671 (R): CB 29.552 29.552 30.975 -1.423 RESID 671 (R): H 8.274 8.274 8.136 0.138 RESID 672 (K): N 122.196 122.196 119.012 3.184 RESID 672 (K): HA 4.486 4.486 4.700 -0.214 RESID 672 (K): CA 54.947 54.947 52.343 2.604 RESID 672 (K): CB 32.262 32.262 31.961 0.301 RESID 672 (K): H 8.060 8.060 7.968 0.092 RESID 673 (P): HA 4.398 4.398 4.525 -0.127 RESID 673 (P): C 177.204 177.204 176.125 1.079 RESID 673 (P): CA 63.964 63.964 62.730 1.234 RESID 673 (P): CB 32.538 32.538 32.535 0.003 RESID 674 (R): N 123.076 123.076 118.982 4.094 RESID 674 (R): HA 5.488 5.488 4.714 0.774 RESID 674 (R): C 174.473 174.473 174.746 -0.273 RESID 674 (R): CA 54.984 54.984 54.733 0.251 RESID 674 (R): CB 35.552 35.552 32.979 2.573 RESID 674 (R): H 8.982 8.982 8.150 0.832 RESID 675 (V): N 116.941 116.941 119.410 -2.469 RESID 675 (V): HA 4.450 4.450 4.382 0.068 RESID 675 (V): C 171.342 171.342 175.273 -3.931 RESID 675 (V): CA 59.526 59.526 59.974 -0.448 RESID 675 (V): CB 35.310 35.310 34.385 0.925 RESID 675 (V): H 9.109 9.109 8.710 0.399 RESID 676 (Q): N 126.293 126.293 124.563 1.730 RESID 676 (Q): HA 4.053 4.053 4.518 -0.465 RESID 676 (Q): C 174.910 174.910 175.192 -0.282 RESID 676 (Q): CA 53.209 53.209 55.732 -2.523 RESID 676 (Q): CB 29.100 29.100 29.740 -0.640 RESID 676 (Q): H 7.755 7.755 7.948 -0.193 RESID 677 (C): N 128.217 128.217 119.350 8.867 RESID 677 (C): HA 4.073 4.073 5.425 -1.352 RESID 677 (C): C 177.471 177.471 175.964 1.507 RESID 677 (C): CA 59.449 59.449 58.032 1.417 RESID 677 (C): CB 30.727 30.727 27.918 2.809 RESID 677 (C): H 8.366 8.366 8.563 -0.197 RESID 678 (L): N 131.279 131.279 127.024 4.255 RESID 678 (L): HA 3.838 3.838 4.175 -0.337 RESID 678 (L): C 176.718 176.718 177.362 -0.644 RESID 678 (L): CA 56.849 56.849 57.008 -0.159 RESID 678 (L): CB 42.054 42.054 41.563 0.491 RESID 678 (L): H 8.304 8.304 8.910 -0.606 RESID 679 (K): N 120.707 120.707 117.271 3.436 RESID 679 (K): HA 4.335 4.335 4.144 0.191 RESID 679 (K): C 176.160 176.160 177.057 -0.897 RESID 679 (K): CA 57.986 57.986 58.495 -0.509 RESID 679 (K): CB 33.037 33.037 32.768 0.269 RESID 679 (K): H 8.752 8.752 8.364 0.388 RESID 680 (C): N 118.211 118.211 114.811 3.400 RESID 680 (C): HA 4.466 4.466 4.727 -0.261 RESID 680 (C): C 176.306 176.306 174.381 1.925 RESID 680 (C): CA 59.174 59.174 57.039 2.135 RESID 680 (C): CB 31.346 31.346 27.938 3.408 RESID 680 (C): H 8.230 8.230 7.579 0.651 RESID 681 (H): N 113.392 113.392 118.475 -5.083 RESID 681 (H): HA 4.204 4.204 4.060 0.144 RESID 681 (H): C 173.478 173.478 173.036 0.442 RESID 681 (H): CA 56.990 56.990 56.828 0.162 RESID 681 (H): CB 26.556 26.556 27.031 -0.475 RESID 681 (H): H 7.149 7.149 7.925 -0.776 RESID 682 (L): N 124.066 124.066 121.234 2.832 RESID 682 (L): HA 4.295 4.295 4.335 -0.040 RESID 682 (L): C 176.670 176.670 174.307 2.363 RESID 682 (L): CA 56.227 56.227 53.784 2.443 RESID 682 (L): CB 44.035 44.035 44.745 -0.710 RESID 682 (L): H 8.172 8.172 7.575 0.597 RESID 683 (W): N 124.208 124.208 124.140 0.068 RESID 683 (W): HA 5.091 5.091 4.683 0.408 RESID 683 (W): C 174.133 174.133 174.952 -0.819 RESID 683 (W): CA 56.723 56.723 55.166 1.557 RESID 683 (W): CB 31.814 31.814 30.670 1.144 RESID 683 (W): H 8.666 8.666 8.059 0.607 RESID 684 (Q): N 114.943 114.943 119.499 -4.556 RESID 684 (Q): HA 3.965 3.965 4.802 -0.837 RESID 684 (Q): C 176.002 176.002 174.719 1.283 RESID 684 (Q): CA 54.595 54.595 54.006 0.589 RESID 684 (Q): CB 32.755 32.755 33.868 -1.113 RESID 684 (Q): H 8.655 8.655 8.531 0.124 RESID 685 (H): N 121.485 121.485 120.207 1.278 RESID 685 (H): HA 5.011 5.011 4.564 0.447 RESID 685 (H): C 175.990 175.990 175.687 0.303 RESID 685 (H): CA 58.024 58.024 57.431 0.593 RESID 685 (H): CB 31.454 31.454 30.692 0.762 RESID 685 (H): H 9.487 9.487 8.142 1.345 RESID 686 (A): N 125.728 125.728 127.515 -1.787 RESID 686 (A): HA 3.702 3.702 4.119 -0.417 RESID 686 (A): C 179.000 179.000 179.153 -0.153 RESID 686 (A): CA 55.158 55.158 55.805 -0.647 RESID 686 (A): CB 17.858 17.858 19.008 -1.150 RESID 686 (A): H 8.436 8.436 8.453 -0.017 RESID 687 (K): N 116.216 116.216 117.989 -1.773 RESID 687 (K): HA 4.124 4.124 4.205 -0.081 RESID 687 (K): C 180.129 180.129 178.241 1.888 RESID 687 (K): CA 58.681 58.681 58.319 0.362 RESID 687 (K): CB 32.262 32.262 31.934 0.328 RESID 687 (K): H 9.407 9.407 8.459 0.948 RESID 688 (C): N 117.136 117.136 115.780 1.356 RESID 688 (C): HA 3.929 3.929 4.401 -0.472 RESID 688 (C): C 176.439 176.439 176.293 0.146 RESID 688 (C): CA 62.584 62.584 60.610 1.974 RESID 688 (C): CB 30.149 30.149 26.355 3.794 RESID 688 (C): H 6.702 6.702 8.502 -1.800 RESID 689 (V): N 106.705 106.705 115.142 -8.437 RESID 689 (V): HA 4.414 4.414 4.312 0.102 RESID 689 (V): C 175.007 175.007 175.438 -0.431 RESID 689 (V): CA 60.160 60.160 61.905 -1.745 RESID 689 (V): CB 30.924 30.924 33.147 -2.223 RESID 689 (V): H 6.932 6.932 7.356 -0.424 RESID 690 (N): N 117.807 117.807 114.720 3.087 RESID 690 (N): HA 4.266 4.266 4.373 -0.107 RESID 690 (N): C 173.405 173.405 174.319 -0.914 RESID 690 (N): CA 54.147 54.147 54.779 -0.632 RESID 690 (N): CB 37.094 37.094 36.408 0.686 RESID 690 (N): H 7.770 7.770 7.806 -0.036 RESID 691 (Y): N 120.010 120.010 120.610 -0.600 RESID 691 (Y): HA 4.440 4.440 4.629 -0.189 RESID 691 (Y): C 174.073 174.073 173.826 0.247 RESID 691 (Y): CA 57.695 57.695 58.345 -0.650 RESID 691 (Y): CB 40.575 40.575 41.202 -0.626 RESID 691 (Y): H 8.271 8.271 8.387 -0.116 RESID 692 (D): N 126.612 126.612 117.032 9.580 RESID 692 (D): HA 4.365 4.365 4.822 -0.457 RESID 692 (D): C 175.663 175.663 174.915 0.748 RESID 692 (D): CA 52.834 52.834 52.940 -0.106 RESID 692 (D): CB 41.374 41.374 43.412 -2.038 RESID 692 (D): H 7.799 7.799 8.068 -0.269 RESID 693 (E): N 125.198 125.198 115.844 9.354 RESID 693 (E): HA 3.924 3.924 4.195 -0.271 RESID 693 (E): C 177.119 177.119 178.003 -0.884 RESID 693 (E): CA 58.188 58.188 58.650 -0.462 RESID 693 (E): CB 29.097 29.097 29.537 -0.440 RESID 693 (E): H 8.792 8.792 8.661 0.131 RESID 694 (K): N 120.048 120.048 119.774 0.274 RESID 694 (K): HA 4.070 4.070 4.054 0.016 RESID 694 (K): C 177.168 177.168 178.499 -1.331 RESID 694 (K): CA 57.554 57.554 58.687 -1.133 RESID 694 (K): CB 31.487 31.487 32.229 -0.742 RESID 694 (K): H 8.294 8.294 8.010 0.284 RESID 695 (N): N 117.271 117.271 115.942 1.329 RESID 695 (N): HA 4.610 4.610 4.696 -0.086 RESID 695 (N): C 175.517 175.517 176.373 -0.856 RESID 695 (N): CA 52.975 52.975 53.716 -0.741 RESID 695 (N): CB 38.673 38.673 39.011 -0.338 RESID 695 (N): H 7.809 7.809 8.243 -0.434 RESID 696 (L): N 122.015 122.015 121.216 0.799 RESID 696 (L): HA 4.208 4.208 4.509 -0.301 RESID 696 (L): C 177.823 177.823 177.771 0.052 RESID 696 (L): CA 57.202 57.202 56.996 0.206 RESID 696 (L): CB 42.125 42.125 42.122 0.003 RESID 696 (L): H 7.764 7.764 7.266 0.498 RESID 697 (K): N 116.437 116.437 118.045 -1.608 RESID 697 (K): HA 4.137 4.137 4.140 -0.003 RESID 697 (K): C 176.536 176.536 177.319 -0.783 RESID 697 (K): CA 56.957 56.957 58.673 -1.716 RESID 697 (K): CB 32.051 32.051 32.308 -0.257 RESID 697 (K): H 8.277 8.277 7.764 0.513 RESID 698 (I): N 117.807 117.807 117.694 0.113 RESID 698 (I): HA 4.067 4.067 4.120 -0.053 RESID 698 (I): C 175.700 175.700 176.561 -0.861 RESID 698 (I): CA 61.827 61.827 61.589 0.238 RESID 698 (I): CB 39.166 39.166 38.963 0.203 RESID 698 (I): H 7.650 7.650 7.163 0.487 RESID 699 (K): N 123.286 123.286 120.723 2.563 RESID 699 (K): HA 4.755 4.755 4.495 0.260 RESID 699 (K): CA 53.397 53.397 54.674 -1.277 RESID 699 (K): CB 33.601 33.601 32.022 1.579 RESID 699 (K): H 8.121 8.121 8.145 -0.024 RESID 700 (P): HA 4.250 4.250 3.838 0.412 RESID 700 (P): C 175.213 175.213 175.661 -0.448 RESID 700 (P): CA 62.800 62.800 62.950 -0.150 RESID 700 (P): CB 32.722 32.722 31.733 0.989 RESID 701 (F): N 122.959 122.959 120.457 2.502 RESID 701 (F): HA 4.247 4.247 4.572 -0.325 RESID 701 (F): C 171.657 171.657 173.688 -2.031 RESID 701 (F): CA 58.140 58.140 54.858 3.282 RESID 701 (F): CB 39.448 39.448 39.838 -0.390 RESID 701 (F): H 8.042 8.042 7.071 0.971 RESID 702 (Y): N 123.854 123.854 123.149 0.705 RESID 702 (Y): HA 5.030 5.030 4.707 0.323 RESID 702 (Y): C 173.915 173.915 174.992 -1.077 RESID 702 (Y): CA 54.806 54.806 56.941 -2.135 RESID 702 (Y): CB 41.069 41.069 42.008 -0.939 RESID 702 (Y): H 6.754 6.754 7.942 -1.188 RESID 703 (C): N 124.963 124.963 121.076 3.887 RESID 703 (C): HA 4.253 4.253 4.787 -0.534 RESID 703 (C): CA 57.300 57.300 56.077 1.223 RESID 703 (C): CB 28.951 28.951 27.907 1.044 RESID 703 (C): H 9.298 9.298 8.441 0.857 RESID 704 (P): HA 4.047 4.047 4.211 -0.164 RESID 704 (P): C 178.818 178.818 178.025 0.793 RESID 704 (P): CA 65.651 65.651 65.367 0.284 RESID 704 (P): CB 31.991 31.991 31.833 0.158 RESID 705 (H): N 115.532 115.532 117.639 -2.107 RESID 705 (H): HA 4.282 4.282 4.383 -0.101 RESID 705 (H): C 177.689 177.689 177.477 0.212 RESID 705 (H): CA 58.646 58.646 59.431 -0.784 RESID 705 (H): CB 29.726 29.726 29.419 0.307 RESID 705 (H): H 7.843 7.843 8.161 -0.318 RESID 706 (C): N 124.314 124.314 118.388 5.926 RESID 706 (C): HA 3.771 3.771 4.221 -0.450 RESID 706 (C): C 177.204 177.204 176.918 0.286 RESID 706 (C): CA 64.247 64.247 63.302 0.945 RESID 706 (C): CB 29.443 29.443 26.094 3.349 RESID 706 (C): H 8.442 8.442 7.905 0.537 RESID 707 (L): N 119.208 119.208 120.754 -1.546 RESID 707 (L): HA 3.750 3.750 3.926 -0.176 RESID 707 (L): C 178.903 178.903 179.001 -0.098 RESID 707 (L): CA 57.202 57.202 58.096 -0.894 RESID 707 (L): CB 41.983 41.983 41.726 0.257 RESID 707 (L): H 8.162 8.162 7.368 0.794 RESID 708 (V): N 116.959 116.959 118.336 -1.377 RESID 708 (V): HA 3.749 3.749 3.716 0.033 RESID 708 (V): C 176.876 176.876 177.804 -0.928 RESID 708 (V): CA 64.077 64.077 65.722 -1.645 RESID 708 (V): CB 31.984 31.984 31.059 0.925 RESID 708 (V): H 7.161 7.161 8.051 -0.890 RESID 709 (A): N 122.758 122.758 122.444 0.314 RESID 709 (A): HA 4.113 4.113 4.036 0.077 RESID 709 (A): C 177.859 177.859 178.737 -0.878 RESID 709 (A): CA 52.693 52.693 54.555 -1.862 RESID 709 (A): CB 18.736 18.736 18.972 -0.236 RESID 709 (A): H 7.408 7.408 7.913 -0.505 RESID 710 (M): N 117.242 117.242 115.832 1.410 RESID 710 (M): HA 4.197 4.197 4.496 -0.299 RESID 710 (M): C 175.832 175.832 176.501 -0.669 RESID 710 (M): CA 55.557 55.557 56.320 -0.763 RESID 710 (M): CB 33.440 33.440 33.745 -0.305 RESID 710 (M): H 7.586 7.586 7.548 0.038 RESID 711 (E): N 122.546 122.546 116.760 5.786 RESID 711 (E): HA 4.387 4.387 4.144 0.243 RESID 711 (E): CA 54.384 54.384 56.215 -1.831 RESID 711 (E): CB 29.444 29.444 28.436 1.008 RESID 711 (E): H 7.828 7.828 7.849 -0.021 RESID 712 (P): HA 4.332 4.332 4.380 -0.048 RESID 712 (P): C 176.876 176.876 175.854 1.022 RESID 712 (P): CA 62.994 62.994 63.481 -0.487 RESID 712 (P): CB 31.922 31.922 32.160 -0.238 RESID 713 (V): N 120.328 120.328 122.671 -2.343 RESID 713 (V): HA 3.993 3.993 4.216 -0.223 RESID 713 (V): C 176.257 176.257 176.257 0.000 RESID 713 (V): CA 62.133 62.133 61.143 0.990 RESID 713 (V): CB 32.615 32.615 33.548 -0.933 RESID 713 (V): H 8.157 8.157 8.165 -0.008 RESID 714 (S): N 119.503 119.503 120.208 -0.705 RESID 714 (S): HA 4.440 4.440 4.417 0.023 RESID 714 (S): C 174.619 174.619 173.641 0.978 RESID 714 (S): CA 57.976 57.976 59.466 -1.490 RESID 714 (S): CB 63.816 63.816 62.089 1.727 RESID 714 (S): H 8.368 8.368 8.434 -0.066 RESID 715 (T): N 116.281 116.281 120.574 -4.293 RESID 715 (T): HA 4.261 4.261 4.545 -0.284 RESID 715 (T): C 173.559 173.559 173.776 -0.217 RESID 715 (T): CA 61.499 61.499 61.843 -0.344 RESID 715 (T): CB 69.476 69.476 71.254 -1.778 RESID 715 (T): H 8.141 8.141 8.075 0.066 N HA C CA CB H RESID 654 (T): 2.476 -0.196 2.101 0.463 -0.390 0.348 RESID 655 (S): -0.493 -0.215 0.859 1.230 -0.029 0.012 RESID 656 (D): -2.588 -0.101 0.600 0.748 -0.722 -0.209 RESID 657 (Y): 0.595 0.043 -1.483 1.108 0.285 -0.547 RESID 658 (R): 1.629 0.269 -2.472 -0.054 3.721 -0.209 RESID 659 (F): 6.128 0.549 -0.388 0.876 4.715 1.369 RESID 660 (E): 5.088 -0.552 -2.156 1.778 -1.753 0.036 RESID 661 (C): 3.903 -0.267 -1.207 0.427 2.642 -0.405 RESID 662 (I): 4.466 0.272 0.113 -0.365 0.997 -0.455 RESID 663 (C): 4.563 -0.036 0.668 -0.055 3.482 -0.341 RESID 664 (G): -1.677 ----- -1.124 0.336 ----- -0.411 RESID 665 (E): 1.946 0.109 -1.022 -1.877 0.775 0.269 RESID 666 (L): 6.527 -0.232 2.250 0.458 -2.309 0.484 RESID 667 (D): 1.666 -0.618 1.055 0.123 -0.297 -0.078 RESID 668 (Q): 2.181 -0.574 0.717 1.103 -1.603 -0.051 RESID 669 (I): 1.962 -0.465 -1.350 -0.188 -1.569 -0.422 RESID 670 (D): 1.944 -0.001 -1.184 -2.992 0.229 -0.037 RESID 671 (R): -1.462 -0.048 0.562 -1.531 -1.423 0.138 RESID 672 (K): 3.184 -0.214 ----- 2.604 0.301 0.092 RESID 673 (P): ----- -0.127 1.079 1.234 0.003 ----- RESID 674 (R): 4.094 0.774 -0.273 0.251 2.573 0.832 RESID 675 (V): -2.469 0.068 -3.931 -0.448 0.925 0.399 RESID 676 (Q): 1.730 -0.465 -0.282 -2.523 -0.640 -0.193 RESID 677 (C): 8.867 -1.352 1.507 1.417 2.809 -0.197 RESID 678 (L): 4.255 -0.337 -0.644 -0.159 0.491 -0.606 RESID 679 (K): 3.436 0.191 -0.897 -0.509 0.269 0.388 RESID 680 (C): 3.400 -0.261 1.925 2.135 3.408 0.651 RESID 681 (H): -5.083 0.144 0.442 0.162 -0.475 -0.776 RESID 682 (L): 2.832 -0.040 2.363 2.443 -0.710 0.597 RESID 683 (W): 0.068 0.408 -0.819 1.557 1.144 0.607 RESID 684 (Q): -4.556 -0.837 1.283 0.589 -1.113 0.124 RESID 685 (H): 1.278 0.447 0.303 0.593 0.762 1.345 RESID 686 (A): -1.787 -0.417 -0.153 -0.647 -1.150 -0.017 RESID 687 (K): -1.773 -0.081 1.888 0.362 0.328 0.948 RESID 688 (C): 1.356 -0.472 0.146 1.974 3.794 -1.800 RESID 689 (V): -8.437 0.102 -0.431 -1.745 -2.223 -0.424 RESID 690 (N): 3.087 -0.107 -0.914 -0.632 0.686 -0.036 RESID 691 (Y): -0.600 -0.189 0.247 -0.650 -0.626 -0.116 RESID 692 (D): 9.580 -0.457 0.748 -0.106 -2.038 -0.269 RESID 693 (E): 9.354 -0.271 -0.884 -0.462 -0.440 0.131 RESID 694 (K): 0.274 0.016 -1.331 -1.133 -0.742 0.284 RESID 695 (N): 1.329 -0.086 -0.856 -0.741 -0.338 -0.434 RESID 696 (L): 0.799 -0.301 0.052 0.206 0.003 0.498 RESID 697 (K): -1.608 -0.003 -0.783 -1.716 -0.257 0.513 RESID 698 (I): 0.113 -0.053 -0.861 0.238 0.203 0.487 RESID 699 (K): 2.563 0.260 ----- -1.277 1.579 -0.024 RESID 700 (P): ----- 0.412 -0.448 -0.150 0.989 ----- RESID 701 (F): 2.502 -0.325 -2.031 3.282 -0.390 0.971 RESID 702 (Y): 0.705 0.323 -1.077 -2.135 -0.939 -1.188 RESID 703 (C): 3.887 -0.534 ----- 1.223 1.044 0.857 RESID 704 (P): ----- -0.164 0.793 0.284 0.158 ----- RESID 705 (H): -2.107 -0.101 0.212 -0.784 0.307 -0.318 RESID 706 (C): 5.926 -0.450 0.286 0.945 3.349 0.537 RESID 707 (L): -1.546 -0.176 -0.098 -0.894 0.257 0.794 RESID 708 (V): -1.377 0.033 -0.928 -1.645 0.925 -0.890 RESID 709 (A): 0.314 0.077 -0.878 -1.862 -0.236 -0.505 RESID 710 (M): 1.410 -0.299 -0.669 -0.763 -0.305 0.038 RESID 711 (E): 5.786 0.243 ----- -1.831 1.008 -0.021 RESID 712 (P): ----- -0.048 1.022 -0.487 -0.238 ----- RESID 713 (V): -2.343 -0.223 0.000 0.990 -0.933 -0.008 RESID 714 (S): -0.705 0.023 0.978 -1.490 1.727 -0.066 RESID 715 (T): -4.293 -0.284 -0.217 -0.344 -1.778 0.066 DATA CS_STAT_INFO N RMS: 3.731 ppm Count: 59 Average Difference: -1.412 +/- 3.483 ppm DATA CS_STAT_INFO HA RMS: 0.361 ppm Count: 64 Average Difference: 0.102 +/- 0.349 ppm DATA CS_STAT_INFO C RMS: 1.209 ppm Count: 59 Average Difference: 0.114 +/- 1.214 ppm DATA CS_STAT_INFO CA RMS: 1.296 ppm Count: 63 Average Difference: 0.043 +/- 1.306 ppm DATA CS_STAT_INFO CB RMS: 1.598 ppm Count: 62 Average Difference: -0.340 +/- 1.574 ppm DATA CS_STAT_INFO HN RMS: 0.573 ppm Count: 59 Average Difference: -0.040 +/- 0.577 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 122.163 -2.096 RESID 653 (N): HA 4.588 4.588 4.861 -0.273 RESID 653 (N): C 175.383 175.383 175.037 0.346 RESID 653 (N): CA 53.194 53.194 52.778 0.416 RESID 653 (N): CB 38.813 38.813 39.141 -0.328 RESID 653 (N): H 8.357 8.357 8.293 0.064 RESID 654 (T): N 113.812 113.812 113.019 0.793 RESID 654 (T): HA 4.260 4.260 4.094 0.166 RESID 654 (T): C 174.825 174.825 173.683 1.142 RESID 654 (T): CA 61.806 61.806 62.318 -0.512 RESID 654 (T): CB 69.645 69.645 68.524 1.121 RESID 654 (T): H 8.040 8.040 8.203 -0.163 RESID 655 (S): N 117.231 117.231 117.384 -0.153 RESID 655 (S): HA 4.367 4.367 4.351 0.016 RESID 655 (S): C 174.218 174.218 173.826 0.392 RESID 655 (S): CA 58.681 58.681 57.780 0.901 RESID 655 (S): CB 63.586 63.586 63.139 0.447 RESID 655 (S): H 8.277 8.277 8.341 -0.064 RESID 656 (D): N 121.799 121.799 120.858 0.941 RESID 656 (D): HA 4.531 4.531 4.412 0.119 RESID 656 (D): C 175.250 175.250 175.574 -0.324 RESID 656 (D): CA 54.385 54.385 53.477 0.908 RESID 656 (D): CB 41.069 41.069 41.747 -0.678 RESID 656 (D): H 8.197 8.197 7.561 0.636 RESID 657 (Y): N 122.165 122.165 121.437 0.728 RESID 657 (Y): HA 4.446 4.446 4.489 -0.043 RESID 657 (Y): C 174.607 174.607 175.572 -0.965 RESID 657 (Y): CA 58.688 58.688 57.873 0.815 RESID 657 (Y): CB 39.025 39.025 38.026 0.999 RESID 657 (Y): H 8.023 8.023 8.276 -0.253 RESID 658 (R): N 128.309 128.309 126.242 2.067 RESID 658 (R): HA 4.377 4.377 4.125 0.252 RESID 658 (R): C 172.871 172.871 175.292 -2.421 RESID 658 (R): CA 55.440 55.440 55.403 0.037 RESID 658 (R): CB 32.262 32.262 28.948 3.314 RESID 658 (R): H 8.637 8.637 8.270 0.367 RESID 659 (F): N 125.304 125.304 123.129 2.175 RESID 659 (F): HA 4.925 4.925 4.663 0.262 RESID 659 (F): C 174.558 174.558 174.595 -0.037 RESID 659 (F): CA 56.471 56.471 56.430 0.041 RESID 659 (F): CB 41.719 41.719 39.551 2.168 RESID 659 (F): H 8.551 8.551 7.535 1.016 RESID 660 (E): N 128.804 128.804 123.482 5.322 RESID 660 (E): HA 3.954 3.954 4.547 -0.593 RESID 660 (E): C 172.361 172.361 174.817 -2.456 RESID 660 (E): CA 56.471 56.471 55.394 1.077 RESID 660 (E): CB 31.644 31.644 32.599 -0.956 RESID 660 (E): H 7.833 7.833 8.187 -0.354 RESID 661 (C): N 127.001 127.001 121.369 5.632 RESID 661 (C): HA 4.358 4.358 4.732 -0.374 RESID 661 (C): C 176.221 176.221 176.741 -0.520 RESID 661 (C): CA 59.045 59.045 58.901 0.144 RESID 661 (C): CB 30.839 30.839 29.170 1.669 RESID 661 (C): H 8.356 8.356 8.489 -0.133 RESID 662 (I): N 127.765 127.765 120.497 7.268 RESID 662 (I): HA 4.128 4.128 3.830 0.298 RESID 662 (I): C 176.439 176.439 176.610 -0.171 RESID 662 (I): CA 63.306 63.306 63.584 -0.278 RESID 662 (I): CB 38.462 38.462 37.237 1.225 RESID 662 (I): H 8.075 8.075 8.462 -0.387 RESID 663 (C): N 120.000 120.000 116.254 3.746 RESID 663 (C): HA 4.538 4.538 4.679 -0.141 RESID 663 (C): C 177.046 177.046 175.877 1.169 RESID 663 (C): CA 58.892 58.892 58.477 0.415 RESID 663 (C): CB 30.994 30.994 29.028 1.966 RESID 663 (C): H 7.661 7.661 7.865 -0.204 RESID 664 (G): N 110.372 110.372 112.695 -2.323 RESID 664 (G): C 173.818 173.818 174.861 -1.043 RESID 664 (G): CA 45.859 45.859 45.917 -0.058 RESID 664 (G): H 7.855 7.855 8.451 -0.596 RESID 665 (E): N 122.002 122.002 120.942 1.060 RESID 665 (E): HA 4.353 4.353 4.520 -0.167 RESID 665 (E): C 175.990 175.990 176.397 -0.407 RESID 665 (E): CA 56.286 56.286 56.898 -0.612 RESID 665 (E): CB 31.276 31.276 30.704 0.572 RESID 665 (E): H 8.276 8.276 8.895 -0.619 RESID 666 (L): N 122.355 122.355 121.355 1.000 RESID 666 (L): HA 4.349 4.349 4.716 -0.367 RESID 666 (L): C 176.816 176.816 175.265 1.551 RESID 666 (L): CA 54.595 54.595 53.907 0.688 RESID 666 (L): CB 42.549 42.549 45.194 -2.645 RESID 666 (L): H 8.341 8.341 7.756 0.585 RESID 667 (D): N 121.075 121.075 124.880 -3.805 RESID 667 (D): HA 4.046 4.046 4.557 -0.511 RESID 667 (D): C 175.432 175.432 175.342 0.090 RESID 667 (D): CA 54.172 54.172 53.884 0.288 RESID 667 (D): CB 41.069 41.069 39.583 1.486 RESID 667 (D): H 8.325 8.325 8.759 -0.434 RESID 668 (Q): N 121.978 121.978 119.344 2.634 RESID 668 (Q): HA 4.197 4.197 4.666 -0.469 RESID 668 (Q): C 175.420 175.420 175.218 0.202 RESID 668 (Q): CA 55.225 55.225 54.733 0.492 RESID 668 (Q): CB 30.149 30.149 33.240 -3.091 RESID 668 (Q): H 8.083 8.083 7.950 0.133 RESID 669 (I): N 120.079 120.079 121.489 -1.410 RESID 669 (I): HA 3.878 3.878 4.033 -0.155 RESID 669 (I): C 175.347 175.347 177.014 -1.667 RESID 669 (I): CA 61.499 61.499 63.349 -1.850 RESID 669 (I): CB 37.123 37.123 37.508 -0.384 RESID 669 (I): H 8.155 8.155 8.725 -0.570 RESID 670 (D): N 123.410 123.410 118.582 4.828 RESID 670 (D): HA 4.426 4.426 4.371 0.055 RESID 670 (D): C 176.124 176.124 176.754 -0.630 RESID 670 (D): CA 53.609 53.609 56.635 -3.026 RESID 670 (D): CB 41.139 41.139 40.689 0.450 RESID 670 (D): H 7.992 7.992 8.200 -0.208 RESID 671 (R): N 118.285 118.285 118.147 0.138 RESID 671 (R): HA 4.169 4.169 4.521 -0.352 RESID 671 (R): C 176.476 176.476 175.738 0.738 RESID 671 (R): CA 56.038 56.038 56.994 -0.956 RESID 671 (R): CB 29.552 29.552 32.436 -2.884 RESID 671 (R): H 8.274 8.274 7.543 0.731 RESID 672 (K): N 122.196 122.196 118.520 3.676 RESID 672 (K): HA 4.486 4.486 4.857 -0.371 RESID 672 (K): CA 54.947 54.947 52.465 2.482 RESID 672 (K): CB 32.262 32.262 33.367 -1.105 RESID 672 (K): H 8.060 8.060 8.165 -0.105 RESID 673 (P): HA 4.398 4.398 4.320 0.078 RESID 673 (P): C 177.204 177.204 175.632 1.572 RESID 673 (P): CA 63.964 63.964 63.612 0.352 RESID 673 (P): CB 32.538 32.538 31.830 0.708 RESID 674 (R): N 123.076 123.076 120.476 2.600 RESID 674 (R): HA 5.488 5.488 4.681 0.807 RESID 674 (R): C 174.473 174.473 174.526 -0.053 RESID 674 (R): CA 54.984 54.984 54.598 0.386 RESID 674 (R): CB 35.552 35.552 33.340 2.212 RESID 674 (R): H 8.982 8.982 8.092 0.890 RESID 675 (V): N 116.941 116.941 119.252 -2.311 RESID 675 (V): HA 4.450 4.450 4.069 0.381 RESID 675 (V): C 171.342 171.342 175.251 -3.909 RESID 675 (V): CA 59.526 59.526 60.627 -1.101 RESID 675 (V): CB 35.310 35.310 33.051 2.259 RESID 675 (V): H 9.109 9.109 8.530 0.579 RESID 676 (Q): N 126.293 126.293 126.699 -0.406 RESID 676 (Q): HA 4.053 4.053 4.822 -0.769 RESID 676 (Q): C 174.910 174.910 175.505 -0.595 RESID 676 (Q): CA 53.209 53.209 55.099 -1.890 RESID 676 (Q): CB 29.100 29.100 27.752 1.348 RESID 676 (Q): H 7.755 7.755 8.683 -0.928 RESID 677 (C): N 128.217 128.217 126.703 1.514 RESID 677 (C): HA 4.073 4.073 4.821 -0.748 RESID 677 (C): C 177.471 177.471 176.564 0.907 RESID 677 (C): CA 59.449 59.449 57.931 1.518 RESID 677 (C): CB 30.727 30.727 25.579 5.148 RESID 677 (C): H 8.366 8.366 8.678 -0.312 RESID 678 (L): N 131.279 131.279 126.979 4.300 RESID 678 (L): HA 3.838 3.838 4.098 -0.260 RESID 678 (L): C 176.718 176.718 177.695 -0.977 RESID 678 (L): CA 56.849 56.849 57.414 -0.565 RESID 678 (L): CB 42.054 42.054 41.146 0.908 RESID 678 (L): H 8.304 8.304 8.283 0.021 RESID 679 (K): N 120.707 120.707 119.192 1.515 RESID 679 (K): HA 4.335 4.335 4.011 0.324 RESID 679 (K): C 176.160 176.160 176.981 -0.821 RESID 679 (K): CA 57.986 57.986 58.320 -0.334 RESID 679 (K): CB 33.037 33.037 32.765 0.272 RESID 679 (K): H 8.752 8.752 8.426 0.326 RESID 680 (C): N 118.211 118.211 113.851 4.360 RESID 680 (C): HA 4.466 4.466 4.666 -0.200 RESID 680 (C): C 176.306 176.306 174.436 1.870 RESID 680 (C): CA 59.174 59.174 57.491 1.683 RESID 680 (C): CB 31.346 31.346 27.604 3.742 RESID 680 (C): H 8.230 8.230 7.575 0.654 RESID 681 (H): N 113.392 113.392 116.859 -3.467 RESID 681 (H): HA 4.204 4.204 3.863 0.341 RESID 681 (H): C 173.478 173.478 172.955 0.523 RESID 681 (H): CA 56.990 56.990 56.541 0.449 RESID 681 (H): CB 26.556 26.556 26.763 -0.207 RESID 681 (H): H 7.149 7.149 7.782 -0.633 RESID 682 (L): N 124.066 124.066 120.998 3.068 RESID 682 (L): HA 4.295 4.295 4.289 0.006 RESID 682 (L): C 176.670 176.670 175.309 1.361 RESID 682 (L): CA 56.227 56.227 53.160 3.067 RESID 682 (L): CB 44.035 44.035 42.539 1.496 RESID 682 (L): H 8.172 8.172 7.220 0.952 RESID 683 (W): N 124.208 124.208 126.236 -2.028 RESID 683 (W): HA 5.091 5.091 4.675 0.416 RESID 683 (W): C 174.133 174.133 175.343 -1.210 RESID 683 (W): CA 56.723 56.723 56.020 0.703 RESID 683 (W): CB 31.814 31.814 30.630 1.184 RESID 683 (W): H 8.666 8.666 8.432 0.234 RESID 684 (Q): N 114.943 114.943 118.764 -3.821 RESID 684 (Q): HA 3.965 3.965 4.677 -0.712 RESID 684 (Q): C 176.002 176.002 174.537 1.465 RESID 684 (Q): CA 54.595 54.595 54.501 0.094 RESID 684 (Q): CB 32.755 32.755 33.843 -1.088 RESID 684 (Q): H 8.655 8.655 8.753 -0.098 RESID 685 (H): N 121.485 121.485 119.199 2.286 RESID 685 (H): HA 5.011 5.011 4.706 0.305 RESID 685 (H): C 175.990 175.990 176.143 -0.153 RESID 685 (H): CA 58.024 58.024 56.862 1.162 RESID 685 (H): CB 31.454 31.454 30.564 0.891 RESID 685 (H): H 9.487 9.487 8.420 1.067 RESID 686 (A): N 125.728 125.728 129.220 -3.492 RESID 686 (A): HA 3.702 3.702 4.174 -0.472 RESID 686 (A): C 179.000 179.000 179.058 -0.058 RESID 686 (A): CA 55.158 55.158 55.588 -0.430 RESID 686 (A): CB 17.858 17.858 18.802 -0.944 RESID 686 (A): H 8.436 8.436 8.706 -0.270 RESID 687 (K): N 116.216 116.216 115.397 0.819 RESID 687 (K): HA 4.124 4.124 4.400 -0.276 RESID 687 (K): C 180.129 180.129 176.445 3.684 RESID 687 (K): CA 58.681 58.681 57.041 1.640 RESID 687 (K): CB 32.262 32.262 31.569 0.693 RESID 687 (K): H 9.407 9.407 8.418 0.989 RESID 688 (C): N 117.136 117.136 118.220 -1.084 RESID 688 (C): HA 3.929 3.929 4.617 -0.688 RESID 688 (C): C 176.439 176.439 175.707 0.732 RESID 688 (C): CA 62.584 62.584 59.556 3.028 RESID 688 (C): CB 30.149 30.149 27.811 2.338 RESID 688 (C): H 6.702 6.702 7.676 -0.974 RESID 689 (V): N 106.705 106.705 114.521 -7.816 RESID 689 (V): HA 4.414 4.414 4.371 0.043 RESID 689 (V): C 175.007 175.007 174.888 0.119 RESID 689 (V): CA 60.160 60.160 61.866 -1.706 RESID 689 (V): CB 30.924 30.924 33.167 -2.244 RESID 689 (V): H 6.932 6.932 7.240 -0.308 RESID 690 (N): N 117.807 117.807 118.065 -0.258 RESID 690 (N): HA 4.266 4.266 4.440 -0.174 RESID 690 (N): C 173.405 173.405 173.695 -0.290 RESID 690 (N): CA 54.147 54.147 54.224 -0.077 RESID 690 (N): CB 37.094 37.094 37.892 -0.798 RESID 690 (N): H 7.770 7.770 8.242 -0.472 RESID 691 (Y): N 120.010 120.010 122.205 -2.195 RESID 691 (Y): HA 4.440 4.440 4.660 -0.220 RESID 691 (Y): C 174.073 174.073 173.165 0.908 RESID 691 (Y): CA 57.695 57.695 58.264 -0.569 RESID 691 (Y): CB 40.575 40.575 41.676 -1.101 RESID 691 (Y): H 8.271 8.271 7.797 0.474 RESID 692 (D): N 126.612 126.612 119.233 7.379 RESID 692 (D): HA 4.365 4.365 4.767 -0.402 RESID 692 (D): C 175.663 175.663 175.305 0.358 RESID 692 (D): CA 52.834 52.834 52.830 0.004 RESID 692 (D): CB 41.374 41.374 43.638 -2.264 RESID 692 (D): H 7.799 7.799 7.715 0.084 RESID 693 (E): N 125.198 125.198 116.625 8.573 RESID 693 (E): HA 3.924 3.924 4.029 -0.105 RESID 693 (E): C 177.119 177.119 178.055 -0.936 RESID 693 (E): CA 58.188 58.188 58.739 -0.551 RESID 693 (E): CB 29.097 29.097 29.173 -0.076 RESID 693 (E): H 8.792 8.792 8.701 0.091 RESID 694 (K): N 120.048 120.048 120.551 -0.503 RESID 694 (K): HA 4.070 4.070 3.965 0.105 RESID 694 (K): C 177.168 177.168 179.257 -2.089 RESID 694 (K): CA 57.554 57.554 59.133 -1.579 RESID 694 (K): CB 31.487 31.487 31.972 -0.485 RESID 694 (K): H 8.294 8.294 7.721 0.573 RESID 695 (N): N 117.271 117.271 117.928 -0.657 RESID 695 (N): HA 4.610 4.610 4.450 0.160 RESID 695 (N): C 175.517 175.517 177.155 -1.638 RESID 695 (N): CA 52.975 52.975 54.822 -1.847 RESID 695 (N): CB 38.673 38.673 38.290 0.383 RESID 695 (N): H 7.809 7.809 8.007 -0.198 RESID 696 (L): N 122.015 122.015 122.484 -0.469 RESID 696 (L): HA 4.208 4.208 4.337 -0.129 RESID 696 (L): C 177.823 177.823 177.516 0.307 RESID 696 (L): CA 57.202 57.202 57.616 -0.414 RESID 696 (L): CB 42.125 42.125 42.166 -0.041 RESID 696 (L): H 7.764 7.764 7.331 0.433 RESID 697 (K): N 116.437 116.437 117.409 -0.972 RESID 697 (K): HA 4.137 4.137 4.201 -0.064 RESID 697 (K): C 176.536 176.536 176.536 0.000 RESID 697 (K): CA 56.957 56.957 57.676 -0.719 RESID 697 (K): CB 32.051 32.051 32.373 -0.322 RESID 697 (K): H 8.277 8.277 7.749 0.528 RESID 698 (I): N 117.807 117.807 112.594 5.213 RESID 698 (I): HA 4.067 4.067 4.345 -0.278 RESID 698 (I): C 175.700 175.700 176.519 -0.819 RESID 698 (I): CA 61.827 61.827 61.694 0.133 RESID 698 (I): CB 39.166 39.166 39.547 -0.381 RESID 698 (I): H 7.650 7.650 7.324 0.326 RESID 699 (K): N 123.286 123.286 121.950 1.336 RESID 699 (K): HA 4.755 4.755 4.788 -0.033 RESID 699 (K): CA 53.397 53.397 53.695 -0.298 RESID 699 (K): CB 33.601 33.601 32.192 1.409 RESID 699 (K): H 8.121 8.121 8.005 0.116 RESID 700 (P): HA 4.250 4.250 3.953 0.297 RESID 700 (P): C 175.213 175.213 175.692 -0.479 RESID 700 (P): CA 62.800 62.800 63.008 -0.208 RESID 700 (P): CB 32.722 32.722 31.966 0.756 RESID 701 (F): N 122.959 122.959 116.184 6.775 RESID 701 (F): HA 4.247 4.247 4.478 -0.231 RESID 701 (F): C 171.657 171.657 173.081 -1.424 RESID 701 (F): CA 58.140 58.140 56.311 1.829 RESID 701 (F): CB 39.448 39.448 41.334 -1.886 RESID 701 (F): H 8.042 8.042 7.151 0.891 RESID 702 (Y): N 123.854 123.854 121.159 2.695 RESID 702 (Y): HA 5.030 5.030 4.802 0.228 RESID 702 (Y): C 173.915 173.915 175.387 -1.472 RESID 702 (Y): CA 54.806 54.806 56.695 -1.889 RESID 702 (Y): CB 41.069 41.069 41.795 -0.726 RESID 702 (Y): H 6.754 6.754 7.786 -1.032 RESID 703 (C): N 124.963 124.963 120.419 4.544 RESID 703 (C): HA 4.253 4.253 4.823 -0.570 RESID 703 (C): CA 57.300 57.300 55.630 1.670 RESID 703 (C): CB 28.951 28.951 27.897 1.054 RESID 703 (C): H 9.298 9.298 8.567 0.731 RESID 704 (P): HA 4.047 4.047 4.168 -0.121 RESID 704 (P): C 178.818 178.818 178.021 0.797 RESID 704 (P): CA 65.651 65.651 65.434 0.217 RESID 704 (P): CB 31.991 31.991 31.555 0.436 RESID 705 (H): N 115.532 115.532 116.490 -0.958 RESID 705 (H): HA 4.282 4.282 4.230 0.052 RESID 705 (H): C 177.689 177.689 176.309 1.380 RESID 705 (H): CA 58.646 58.646 59.949 -1.303 RESID 705 (H): CB 29.726 29.726 29.683 0.043 RESID 705 (H): H 7.843 7.843 8.564 -0.721 RESID 706 (C): N 124.314 124.314 118.359 5.955 RESID 706 (C): HA 3.771 3.771 4.107 -0.336 RESID 706 (C): C 177.204 177.204 177.079 0.125 RESID 706 (C): CA 64.247 64.247 63.052 1.195 RESID 706 (C): CB 29.443 29.443 26.498 2.945 RESID 706 (C): H 8.442 8.442 7.902 0.540 RESID 707 (L): N 119.208 119.208 120.243 -1.035 RESID 707 (L): HA 3.750 3.750 3.862 -0.112 RESID 707 (L): C 178.903 178.903 179.014 -0.111 RESID 707 (L): CA 57.202 57.202 57.810 -0.608 RESID 707 (L): CB 41.983 41.983 41.566 0.416 RESID 707 (L): H 8.162 8.162 7.364 0.798 RESID 708 (V): N 116.959 116.959 117.732 -0.773 RESID 708 (V): HA 3.749 3.749 3.986 -0.237 RESID 708 (V): C 176.876 176.876 178.469 -1.593 RESID 708 (V): CA 64.077 64.077 65.370 -1.293 RESID 708 (V): CB 31.984 31.984 31.713 0.271 RESID 708 (V): H 7.161 7.161 7.894 -0.733 RESID 709 (A): N 122.758 122.758 121.188 1.570 RESID 709 (A): HA 4.113 4.113 4.088 0.025 RESID 709 (A): C 177.859 177.859 178.448 -0.589 RESID 709 (A): CA 52.693 52.693 53.977 -1.284 RESID 709 (A): CB 18.736 18.736 18.411 0.325 RESID 709 (A): H 7.408 7.408 7.431 -0.023 RESID 710 (M): N 117.242 117.242 116.055 1.187 RESID 710 (M): HA 4.197 4.197 4.408 -0.211 RESID 710 (M): C 175.832 175.832 176.326 -0.494 RESID 710 (M): CA 55.557 55.557 56.096 -0.539 RESID 710 (M): CB 33.440 33.440 33.068 0.372 RESID 710 (M): H 7.586 7.586 7.326 0.260 RESID 711 (E): N 122.546 122.546 120.205 2.341 RESID 711 (E): HA 4.387 4.387 4.516 -0.129 RESID 711 (E): CA 54.384 54.384 54.487 -0.103 RESID 711 (E): CB 29.444 29.444 29.446 -0.002 RESID 711 (E): H 7.828 7.828 7.322 0.506 RESID 712 (P): HA 4.332 4.332 4.334 -0.002 RESID 712 (P): C 176.876 176.876 176.684 0.192 RESID 712 (P): CA 62.994 62.994 63.491 -0.497 RESID 712 (P): CB 31.922 31.922 32.118 -0.196 RESID 713 (V): N 120.328 120.328 115.936 4.392 RESID 713 (V): HA 3.993 3.993 3.741 0.252 RESID 713 (V): C 176.257 176.257 175.760 0.497 RESID 713 (V): CA 62.133 62.133 63.129 -0.996 RESID 713 (V): CB 32.615 32.615 30.629 1.986 RESID 713 (V): H 8.157 8.157 8.226 -0.069 RESID 714 (S): N 119.503 119.503 117.039 2.464 RESID 714 (S): HA 4.440 4.440 4.437 0.003 RESID 714 (S): C 174.619 174.619 173.730 0.889 RESID 714 (S): CA 57.976 57.976 58.108 -0.132 RESID 714 (S): CB 63.816 63.816 62.043 1.773 RESID 714 (S): H 8.368 8.368 7.921 0.447 RESID 715 (T): N 116.281 116.281 116.831 -0.550 RESID 715 (T): HA 4.261 4.261 4.455 -0.194 RESID 715 (T): C 173.559 173.559 173.298 0.261 RESID 715 (T): CA 61.499 61.499 62.031 -0.532 RESID 715 (T): CB 69.476 69.476 69.987 -0.511 RESID 715 (T): H 8.141 8.141 7.786 0.355 N HA C CA CB H RESID 654 (T): 0.793 0.166 1.142 -0.512 1.121 -0.163 RESID 655 (S): -0.153 0.016 0.392 0.901 0.447 -0.064 RESID 656 (D): 0.941 0.119 -0.324 0.908 -0.678 0.636 RESID 657 (Y): 0.728 -0.043 -0.965 0.815 0.999 -0.253 RESID 658 (R): 2.067 0.252 -2.421 0.037 3.314 0.367 RESID 659 (F): 2.175 0.262 -0.037 0.041 2.168 1.016 RESID 660 (E): 5.322 -0.593 -2.456 1.077 -0.956 -0.354 RESID 661 (C): 5.632 -0.374 -0.520 0.144 1.669 -0.133 RESID 662 (I): 7.268 0.298 -0.171 -0.278 1.225 -0.387 RESID 663 (C): 3.746 -0.141 1.169 0.415 1.966 -0.204 RESID 664 (G): -2.323 ----- -1.043 -0.058 ----- -0.596 RESID 665 (E): 1.060 -0.167 -0.407 -0.612 0.572 -0.619 RESID 666 (L): 1.000 -0.367 1.551 0.688 -2.645 0.585 RESID 667 (D): -3.805 -0.511 0.090 0.288 1.486 -0.434 RESID 668 (Q): 2.634 -0.469 0.202 0.492 -3.091 0.133 RESID 669 (I): -1.410 -0.155 -1.667 -1.850 -0.384 -0.570 RESID 670 (D): 4.828 0.055 -0.630 -3.026 0.450 -0.208 RESID 671 (R): 0.138 -0.352 0.738 -0.956 -2.884 0.731 RESID 672 (K): 3.676 -0.371 ----- 2.482 -1.105 -0.105 RESID 673 (P): ----- 0.078 1.572 0.352 0.708 ----- RESID 674 (R): 2.600 0.807 -0.053 0.386 2.212 0.890 RESID 675 (V): -2.311 0.381 -3.909 -1.101 2.259 0.579 RESID 676 (Q): -0.406 -0.769 -0.595 -1.890 1.348 -0.928 RESID 677 (C): 1.514 -0.748 0.907 1.518 5.148 -0.312 RESID 678 (L): 4.300 -0.260 -0.977 -0.565 0.908 0.021 RESID 679 (K): 1.515 0.324 -0.821 -0.334 0.272 0.326 RESID 680 (C): 4.360 -0.200 1.870 1.683 3.742 0.654 RESID 681 (H): -3.467 0.341 0.523 0.449 -0.207 -0.633 RESID 682 (L): 3.068 0.006 1.361 3.067 1.496 0.952 RESID 683 (W): -2.028 0.416 -1.210 0.703 1.184 0.234 RESID 684 (Q): -3.821 -0.712 1.465 0.094 -1.088 -0.098 RESID 685 (H): 2.286 0.305 -0.153 1.162 0.891 1.067 RESID 686 (A): -3.492 -0.472 -0.058 -0.430 -0.944 -0.270 RESID 687 (K): 0.819 -0.276 3.684 1.640 0.693 0.989 RESID 688 (C): -1.084 -0.688 0.732 3.028 2.338 -0.974 RESID 689 (V): -7.816 0.043 0.119 -1.706 -2.244 -0.308 RESID 690 (N): -0.258 -0.174 -0.290 -0.077 -0.798 -0.472 RESID 691 (Y): -2.195 -0.220 0.908 -0.569 -1.101 0.474 RESID 692 (D): 7.379 -0.402 0.358 0.004 -2.264 0.084 RESID 693 (E): 8.573 -0.105 -0.936 -0.551 -0.076 0.091 RESID 694 (K): -0.503 0.105 -2.089 -1.579 -0.485 0.573 RESID 695 (N): -0.657 0.160 -1.638 -1.847 0.383 -0.198 RESID 696 (L): -0.469 -0.129 0.307 -0.414 -0.041 0.433 RESID 697 (K): -0.972 -0.064 0.000 -0.719 -0.322 0.528 RESID 698 (I): 5.213 -0.278 -0.819 0.133 -0.381 0.326 RESID 699 (K): 1.336 -0.033 ----- -0.298 1.409 0.116 RESID 700 (P): ----- 0.297 -0.479 -0.208 0.756 ----- RESID 701 (F): 6.775 -0.231 -1.424 1.829 -1.886 0.891 RESID 702 (Y): 2.695 0.228 -1.472 -1.889 -0.726 -1.032 RESID 703 (C): 4.544 -0.570 ----- 1.670 1.054 0.731 RESID 704 (P): ----- -0.121 0.797 0.217 0.436 ----- RESID 705 (H): -0.958 0.052 1.380 -1.303 0.043 -0.721 RESID 706 (C): 5.955 -0.336 0.125 1.195 2.945 0.540 RESID 707 (L): -1.035 -0.112 -0.111 -0.608 0.416 0.798 RESID 708 (V): -0.773 -0.237 -1.593 -1.293 0.271 -0.733 RESID 709 (A): 1.570 0.025 -0.589 -1.284 0.325 -0.023 RESID 710 (M): 1.187 -0.211 -0.494 -0.539 0.372 0.260 RESID 711 (E): 2.341 -0.129 ----- -0.103 -0.002 0.506 RESID 712 (P): ----- -0.002 0.192 -0.497 -0.196 ----- RESID 713 (V): 4.392 0.252 0.497 -0.996 1.986 -0.069 RESID 714 (S): 2.464 0.003 0.889 -0.132 1.773 0.447 RESID 715 (T): -0.550 -0.194 0.261 -0.532 -0.511 0.355 DATA CS_STAT_INFO N RMS: 3.433 ppm Count: 59 Average Difference: -1.260 +/- 3.221 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 64 Average Difference: 0.098 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 1.225 ppm Count: 59 Average Difference: 0.115 +/- 1.230 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 63 Average Difference: 0.015 +/- 1.190 ppm DATA CS_STAT_INFO CB RMS: 1.607 ppm Count: 62 Average Difference: -0.410 +/- 1.566 ppm DATA CS_STAT_INFO HN RMS: 0.551 ppm Count: 59 Average Difference: -0.094 +/- 0.547 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 123.300 -3.233 RESID 653 (N): HA 4.588 4.588 4.851 -0.263 RESID 653 (N): C 175.383 175.383 174.489 0.894 RESID 653 (N): CA 53.194 53.194 53.874 -0.680 RESID 653 (N): CB 38.813 38.813 38.655 0.158 RESID 653 (N): H 8.357 8.357 8.610 -0.253 RESID 654 (T): N 113.812 113.812 115.257 -1.445 RESID 654 (T): HA 4.260 4.260 4.417 -0.157 RESID 654 (T): C 174.825 174.825 174.022 0.803 RESID 654 (T): CA 61.806 61.806 61.616 0.190 RESID 654 (T): CB 69.645 69.645 69.998 -0.353 RESID 654 (T): H 8.040 8.040 8.077 -0.037 RESID 655 (S): N 117.231 117.231 119.063 -1.832 RESID 655 (S): HA 4.367 4.367 4.266 0.101 RESID 655 (S): C 174.218 174.218 174.010 0.208 RESID 655 (S): CA 58.681 58.681 58.966 -0.285 RESID 655 (S): CB 63.586 63.586 63.739 -0.153 RESID 655 (S): H 8.277 8.277 8.487 -0.210 RESID 656 (D): N 121.799 121.799 122.940 -1.141 RESID 656 (D): HA 4.531 4.531 4.593 -0.062 RESID 656 (D): C 175.250 175.250 174.889 0.361 RESID 656 (D): CA 54.385 54.385 54.616 -0.231 RESID 656 (D): CB 41.069 41.069 41.249 -0.180 RESID 656 (D): H 8.197 8.197 7.570 0.627 RESID 657 (Y): N 122.165 122.165 121.481 0.684 RESID 657 (Y): HA 4.446 4.446 4.378 0.068 RESID 657 (Y): C 174.607 174.607 176.168 -1.561 RESID 657 (Y): CA 58.688 58.688 56.783 1.905 RESID 657 (Y): CB 39.025 39.025 39.849 -0.824 RESID 657 (Y): H 8.023 8.023 8.013 0.010 RESID 658 (R): N 128.309 128.309 121.765 6.544 RESID 658 (R): HA 4.377 4.377 4.163 0.214 RESID 658 (R): C 172.871 172.871 175.036 -2.165 RESID 658 (R): CA 55.440 55.440 54.970 0.470 RESID 658 (R): CB 32.262 32.262 27.697 4.565 RESID 658 (R): H 8.637 8.637 8.772 -0.135 RESID 659 (F): N 125.304 125.304 119.996 5.308 RESID 659 (F): HA 4.925 4.925 4.438 0.487 RESID 659 (F): C 174.558 174.558 175.208 -0.650 RESID 659 (F): CA 56.471 56.471 56.290 0.181 RESID 659 (F): CB 41.719 41.719 37.482 4.237 RESID 659 (F): H 8.551 8.551 7.013 1.538 RESID 660 (E): N 128.804 128.804 123.454 5.350 RESID 660 (E): HA 3.954 3.954 4.593 -0.639 RESID 660 (E): C 172.361 172.361 174.754 -2.393 RESID 660 (E): CA 56.471 56.471 54.643 1.828 RESID 660 (E): CB 31.644 31.644 33.466 -1.822 RESID 660 (E): H 7.833 7.833 7.879 -0.046 RESID 661 (C): N 127.001 127.001 122.045 4.956 RESID 661 (C): HA 4.358 4.358 4.513 -0.155 RESID 661 (C): C 176.221 176.221 177.588 -1.367 RESID 661 (C): CA 59.045 59.045 59.237 -0.192 RESID 661 (C): CB 30.839 30.839 27.329 3.510 RESID 661 (C): H 8.356 8.356 8.790 -0.434 RESID 662 (I): N 127.765 127.765 125.172 2.593 RESID 662 (I): HA 4.128 4.128 3.937 0.191 RESID 662 (I): C 176.439 176.439 176.352 0.087 RESID 662 (I): CA 63.306 63.306 63.399 -0.093 RESID 662 (I): CB 38.462 38.462 36.903 1.559 RESID 662 (I): H 8.075 8.075 8.737 -0.662 RESID 663 (C): N 120.000 120.000 117.075 2.925 RESID 663 (C): HA 4.538 4.538 4.796 -0.258 RESID 663 (C): C 177.046 177.046 176.407 0.639 RESID 663 (C): CA 58.892 58.892 58.386 0.506 RESID 663 (C): CB 30.994 30.994 27.790 3.204 RESID 663 (C): H 7.661 7.661 8.216 -0.555 RESID 664 (G): N 110.372 110.372 111.624 -1.252 RESID 664 (G): C 173.818 173.818 174.933 -1.115 RESID 664 (G): CA 45.859 45.859 45.832 0.027 RESID 664 (G): H 7.855 7.855 8.183 -0.328 RESID 665 (E): N 122.002 122.002 119.688 2.314 RESID 665 (E): HA 4.353 4.353 4.513 -0.160 RESID 665 (E): C 175.990 175.990 176.725 -0.735 RESID 665 (E): CA 56.286 56.286 57.429 -1.143 RESID 665 (E): CB 31.276 31.276 30.823 0.453 RESID 665 (E): H 8.276 8.276 7.985 0.291 RESID 666 (L): N 122.355 122.355 117.472 4.883 RESID 666 (L): HA 4.349 4.349 4.674 -0.325 RESID 666 (L): C 176.816 176.816 174.473 2.343 RESID 666 (L): CA 54.595 54.595 53.906 0.690 RESID 666 (L): CB 42.549 42.549 45.483 -2.934 RESID 666 (L): H 8.341 8.341 8.004 0.337 RESID 667 (D): N 121.075 121.075 120.198 0.877 RESID 667 (D): HA 4.046 4.046 4.677 -0.631 RESID 667 (D): C 175.432 175.432 174.529 0.903 RESID 667 (D): CA 54.172 54.172 53.889 0.283 RESID 667 (D): CB 41.069 41.069 41.483 -0.414 RESID 667 (D): H 8.325 8.325 8.394 -0.069 RESID 668 (Q): N 121.978 121.978 122.834 -0.856 RESID 668 (Q): HA 4.197 4.197 4.687 -0.490 RESID 668 (Q): C 175.420 175.420 174.207 1.213 RESID 668 (Q): CA 55.225 55.225 54.495 0.730 RESID 668 (Q): CB 30.149 30.149 30.423 -0.274 RESID 668 (Q): H 8.083 8.083 8.106 -0.023 RESID 669 (I): N 120.079 120.079 117.140 2.939 RESID 669 (I): HA 3.878 3.878 4.276 -0.398 RESID 669 (I): C 175.347 175.347 176.002 -0.655 RESID 669 (I): CA 61.499 61.499 61.374 0.125 RESID 669 (I): CB 37.123 37.123 38.789 -1.666 RESID 669 (I): H 8.155 8.155 8.391 -0.236 RESID 670 (D): N 123.410 123.410 120.124 3.286 RESID 670 (D): HA 4.426 4.426 4.334 0.092 RESID 670 (D): C 176.124 176.124 177.831 -1.707 RESID 670 (D): CA 53.609 53.609 56.718 -3.109 RESID 670 (D): CB 41.139 41.139 41.144 -0.005 RESID 670 (D): H 7.992 7.992 7.938 0.054 RESID 671 (R): N 118.285 118.285 119.219 -0.934 RESID 671 (R): HA 4.169 4.169 4.378 -0.209 RESID 671 (R): C 176.476 176.476 176.319 0.157 RESID 671 (R): CA 56.038 56.038 56.863 -0.825 RESID 671 (R): CB 29.552 29.552 31.660 -2.108 RESID 671 (R): H 8.274 8.274 8.248 0.026 RESID 672 (K): N 122.196 122.196 119.184 3.012 RESID 672 (K): HA 4.486 4.486 4.666 -0.180 RESID 672 (K): CA 54.947 54.947 52.581 2.366 RESID 672 (K): CB 32.262 32.262 32.439 -0.177 RESID 672 (K): H 8.060 8.060 8.006 0.054 RESID 673 (P): HA 4.398 4.398 4.465 -0.067 RESID 673 (P): C 177.204 177.204 176.031 1.173 RESID 673 (P): CA 63.964 63.964 62.887 1.077 RESID 673 (P): CB 32.538 32.538 32.608 -0.070 RESID 674 (R): N 123.076 123.076 119.933 3.143 RESID 674 (R): HA 5.488 5.488 4.774 0.714 RESID 674 (R): C 174.473 174.473 175.098 -0.625 RESID 674 (R): CA 54.984 54.984 54.752 0.232 RESID 674 (R): CB 35.552 35.552 33.161 2.391 RESID 674 (R): H 8.982 8.982 8.335 0.647 RESID 675 (V): N 116.941 116.941 115.810 1.131 RESID 675 (V): HA 4.450 4.450 4.387 0.063 RESID 675 (V): C 171.342 171.342 174.787 -3.445 RESID 675 (V): CA 59.526 59.526 59.178 0.348 RESID 675 (V): CB 35.310 35.310 34.809 0.502 RESID 675 (V): H 9.109 9.109 8.315 0.794 RESID 676 (Q): N 126.293 126.293 123.572 2.721 RESID 676 (Q): HA 4.053 4.053 4.915 -0.862 RESID 676 (Q): C 174.910 174.910 175.020 -0.110 RESID 676 (Q): CA 53.209 53.209 54.157 -0.948 RESID 676 (Q): CB 29.100 29.100 30.749 -1.649 RESID 676 (Q): H 7.755 7.755 8.172 -0.417 RESID 677 (C): N 128.217 128.217 120.038 8.179 RESID 677 (C): HA 4.073 4.073 5.281 -1.208 RESID 677 (C): C 177.471 177.471 176.543 0.928 RESID 677 (C): CA 59.449 59.449 58.178 1.271 RESID 677 (C): CB 30.727 30.727 27.248 3.479 RESID 677 (C): H 8.366 8.366 8.418 -0.052 RESID 678 (L): N 131.279 131.279 126.710 4.569 RESID 678 (L): HA 3.838 3.838 4.151 -0.313 RESID 678 (L): C 176.718 176.718 177.471 -0.753 RESID 678 (L): CA 56.849 56.849 57.639 -0.790 RESID 678 (L): CB 42.054 42.054 41.495 0.559 RESID 678 (L): H 8.304 8.304 8.940 -0.636 RESID 679 (K): N 120.707 120.707 118.428 2.279 RESID 679 (K): HA 4.335 4.335 4.119 0.216 RESID 679 (K): C 176.160 176.160 176.839 -0.679 RESID 679 (K): CA 57.986 57.986 57.975 0.011 RESID 679 (K): CB 33.037 33.037 32.748 0.289 RESID 679 (K): H 8.752 8.752 8.470 0.282 RESID 680 (C): N 118.211 118.211 114.966 3.245 RESID 680 (C): HA 4.466 4.466 4.583 -0.117 RESID 680 (C): C 176.306 176.306 174.434 1.872 RESID 680 (C): CA 59.174 59.174 57.010 2.164 RESID 680 (C): CB 31.346 31.346 27.351 3.995 RESID 680 (C): H 8.230 8.230 7.463 0.767 RESID 681 (H): N 113.392 113.392 117.986 -4.594 RESID 681 (H): HA 4.204 4.204 3.944 0.260 RESID 681 (H): C 173.478 173.478 172.948 0.530 RESID 681 (H): CA 56.990 56.990 56.537 0.453 RESID 681 (H): CB 26.556 26.556 26.782 -0.226 RESID 681 (H): H 7.149 7.149 7.749 -0.600 RESID 682 (L): N 124.066 124.066 120.833 3.233 RESID 682 (L): HA 4.295 4.295 4.294 0.001 RESID 682 (L): C 176.670 176.670 174.324 2.346 RESID 682 (L): CA 56.227 56.227 52.783 3.444 RESID 682 (L): CB 44.035 44.035 44.254 -0.219 RESID 682 (L): H 8.172 8.172 7.394 0.778 RESID 683 (W): N 124.208 124.208 124.027 0.181 RESID 683 (W): HA 5.091 5.091 4.764 0.327 RESID 683 (W): C 174.133 174.133 174.876 -0.743 RESID 683 (W): CA 56.723 56.723 55.782 0.941 RESID 683 (W): CB 31.814 31.814 31.117 0.697 RESID 683 (W): H 8.666 8.666 8.028 0.638 RESID 684 (Q): N 114.943 114.943 119.110 -4.167 RESID 684 (Q): HA 3.965 3.965 4.658 -0.693 RESID 684 (Q): C 176.002 176.002 174.562 1.440 RESID 684 (Q): CA 54.595 54.595 54.231 0.364 RESID 684 (Q): CB 32.755 32.755 33.622 -0.867 RESID 684 (Q): H 8.655 8.655 8.514 0.141 RESID 685 (H): N 121.485 121.485 119.440 2.045 RESID 685 (H): HA 5.011 5.011 4.824 0.187 RESID 685 (H): C 175.990 175.990 175.029 0.961 RESID 685 (H): CA 58.024 58.024 56.133 1.891 RESID 685 (H): CB 31.454 31.454 31.605 -0.151 RESID 685 (H): H 9.487 9.487 8.192 1.295 RESID 686 (A): N 125.728 125.728 126.237 -0.509 RESID 686 (A): HA 3.702 3.702 4.171 -0.469 RESID 686 (A): C 179.000 179.000 179.434 -0.434 RESID 686 (A): CA 55.158 55.158 55.712 -0.554 RESID 686 (A): CB 17.858 17.858 19.023 -1.165 RESID 686 (A): H 8.436 8.436 8.528 -0.092 RESID 687 (K): N 116.216 116.216 118.998 -2.782 RESID 687 (K): HA 4.124 4.124 4.312 -0.188 RESID 687 (K): C 180.129 180.129 178.893 1.236 RESID 687 (K): CA 58.681 58.681 58.580 0.101 RESID 687 (K): CB 32.262 32.262 32.056 0.206 RESID 687 (K): H 9.407 9.407 8.583 0.824 RESID 688 (C): N 117.136 117.136 116.259 0.877 RESID 688 (C): HA 3.929 3.929 4.502 -0.573 RESID 688 (C): C 176.439 176.439 176.057 0.382 RESID 688 (C): CA 62.584 62.584 61.103 1.481 RESID 688 (C): CB 30.149 30.149 25.988 4.161 RESID 688 (C): H 6.702 6.702 8.194 -1.492 RESID 689 (V): N 106.705 106.705 115.045 -8.340 RESID 689 (V): HA 4.414 4.414 4.413 0.001 RESID 689 (V): C 175.007 175.007 175.221 -0.214 RESID 689 (V): CA 60.160 60.160 61.679 -1.519 RESID 689 (V): CB 30.924 30.924 32.617 -1.693 RESID 689 (V): H 6.932 6.932 7.452 -0.520 RESID 690 (N): N 117.807 117.807 119.095 -1.288 RESID 690 (N): HA 4.266 4.266 4.344 -0.078 RESID 690 (N): C 173.405 173.405 173.002 0.403 RESID 690 (N): CA 54.147 54.147 54.622 -0.475 RESID 690 (N): CB 37.094 37.094 36.652 0.442 RESID 690 (N): H 7.770 7.770 7.646 0.124 RESID 691 (Y): N 120.010 120.010 121.346 -1.336 RESID 691 (Y): HA 4.440 4.440 4.598 -0.158 RESID 691 (Y): C 174.073 174.073 173.050 1.023 RESID 691 (Y): CA 57.695 57.695 57.900 -0.205 RESID 691 (Y): CB 40.575 40.575 41.568 -0.993 RESID 691 (Y): H 8.271 8.271 7.647 0.624 RESID 692 (D): N 126.612 126.612 118.549 8.063 RESID 692 (D): HA 4.365 4.365 4.835 -0.470 RESID 692 (D): C 175.663 175.663 175.035 0.628 RESID 692 (D): CA 52.834 52.834 52.699 0.135 RESID 692 (D): CB 41.374 41.374 44.084 -2.710 RESID 692 (D): H 7.799 7.799 7.696 0.103 RESID 693 (E): N 125.198 125.198 115.241 9.957 RESID 693 (E): HA 3.924 3.924 4.212 -0.288 RESID 693 (E): C 177.119 177.119 178.077 -0.958 RESID 693 (E): CA 58.188 58.188 58.036 0.152 RESID 693 (E): CB 29.097 29.097 29.680 -0.583 RESID 693 (E): H 8.792 8.792 8.730 0.062 RESID 694 (K): N 120.048 120.048 120.767 -0.719 RESID 694 (K): HA 4.070 4.070 4.052 0.018 RESID 694 (K): C 177.168 177.168 178.543 -1.375 RESID 694 (K): CA 57.554 57.554 58.823 -1.269 RESID 694 (K): CB 31.487 31.487 32.173 -0.687 RESID 694 (K): H 8.294 8.294 7.932 0.362 RESID 695 (N): N 117.271 117.271 117.635 -0.364 RESID 695 (N): HA 4.610 4.610 4.552 0.058 RESID 695 (N): C 175.517 175.517 176.846 -1.329 RESID 695 (N): CA 52.975 52.975 54.536 -1.561 RESID 695 (N): CB 38.673 38.673 38.477 0.196 RESID 695 (N): H 7.809 7.809 8.160 -0.351 RESID 696 (L): N 122.015 122.015 121.388 0.627 RESID 696 (L): HA 4.208 4.208 4.512 -0.304 RESID 696 (L): C 177.823 177.823 177.754 0.069 RESID 696 (L): CA 57.202 57.202 57.339 -0.137 RESID 696 (L): CB 42.125 42.125 42.132 -0.007 RESID 696 (L): H 7.764 7.764 7.581 0.183 RESID 697 (K): N 116.437 116.437 118.368 -1.931 RESID 697 (K): HA 4.137 4.137 4.104 0.033 RESID 697 (K): C 176.536 176.536 178.037 -1.501 RESID 697 (K): CA 56.957 56.957 58.879 -1.922 RESID 697 (K): CB 32.051 32.051 32.295 -0.244 RESID 697 (K): H 8.277 8.277 7.610 0.667 RESID 698 (I): N 117.807 117.807 117.279 0.528 RESID 698 (I): HA 4.067 4.067 4.120 -0.053 RESID 698 (I): C 175.700 175.700 176.876 -1.176 RESID 698 (I): CA 61.827 61.827 62.269 -0.442 RESID 698 (I): CB 39.166 39.166 38.763 0.403 RESID 698 (I): H 7.650 7.650 7.622 0.028 RESID 699 (K): N 123.286 123.286 120.222 3.064 RESID 699 (K): HA 4.755 4.755 4.643 0.112 RESID 699 (K): CA 53.397 53.397 54.422 -1.025 RESID 699 (K): CB 33.601 33.601 32.476 1.125 RESID 699 (K): H 8.121 8.121 8.175 -0.054 RESID 700 (P): HA 4.250 4.250 3.883 0.367 RESID 700 (P): C 175.213 175.213 175.110 0.103 RESID 700 (P): CA 62.800 62.800 62.784 0.016 RESID 700 (P): CB 32.722 32.722 31.872 0.850 RESID 701 (F): N 122.959 122.959 116.103 6.856 RESID 701 (F): HA 4.247 4.247 4.548 -0.301 RESID 701 (F): C 171.657 171.657 173.414 -1.757 RESID 701 (F): CA 58.140 58.140 56.338 1.802 RESID 701 (F): CB 39.448 39.448 40.624 -1.176 RESID 701 (F): H 8.042 8.042 7.112 0.930 RESID 702 (Y): N 123.854 123.854 122.077 1.777 RESID 702 (Y): HA 5.030 5.030 4.803 0.227 RESID 702 (Y): C 173.915 173.915 175.567 -1.652 RESID 702 (Y): CA 54.806 54.806 56.549 -1.743 RESID 702 (Y): CB 41.069 41.069 41.749 -0.680 RESID 702 (Y): H 6.754 6.754 7.891 -1.137 RESID 703 (C): N 124.963 124.963 120.572 4.391 RESID 703 (C): HA 4.253 4.253 4.721 -0.468 RESID 703 (C): CA 57.300 57.300 56.740 0.560 RESID 703 (C): CB 28.951 28.951 27.192 1.759 RESID 703 (C): H 9.298 9.298 8.423 0.875 RESID 704 (P): HA 4.047 4.047 4.174 -0.127 RESID 704 (P): C 178.818 178.818 177.934 0.884 RESID 704 (P): CA 65.651 65.651 65.789 -0.138 RESID 704 (P): CB 31.991 31.991 31.695 0.296 RESID 705 (H): N 115.532 115.532 116.279 -0.747 RESID 705 (H): HA 4.282 4.282 4.281 0.001 RESID 705 (H): C 177.689 177.689 177.126 0.563 RESID 705 (H): CA 58.646 58.646 60.075 -1.429 RESID 705 (H): CB 29.726 29.726 29.603 0.123 RESID 705 (H): H 7.843 7.843 8.453 -0.610 RESID 706 (C): N 124.314 124.314 118.279 6.035 RESID 706 (C): HA 3.771 3.771 4.158 -0.387 RESID 706 (C): C 177.204 177.204 177.101 0.103 RESID 706 (C): CA 64.247 64.247 63.363 0.884 RESID 706 (C): CB 29.443 29.443 26.116 3.327 RESID 706 (C): H 8.442 8.442 7.900 0.542 RESID 707 (L): N 119.208 119.208 120.357 -1.149 RESID 707 (L): HA 3.750 3.750 3.880 -0.130 RESID 707 (L): C 178.903 178.903 178.910 -0.007 RESID 707 (L): CA 57.202 57.202 57.864 -0.662 RESID 707 (L): CB 41.983 41.983 41.485 0.498 RESID 707 (L): H 8.162 8.162 7.392 0.770 RESID 708 (V): N 116.959 116.959 118.063 -1.104 RESID 708 (V): HA 3.749 3.749 3.657 0.092 RESID 708 (V): C 176.876 176.876 177.875 -0.999 RESID 708 (V): CA 64.077 64.077 65.411 -1.334 RESID 708 (V): CB 31.984 31.984 30.863 1.121 RESID 708 (V): H 7.161 7.161 8.139 -0.978 RESID 709 (A): N 122.758 122.758 122.377 0.381 RESID 709 (A): HA 4.113 4.113 3.926 0.187 RESID 709 (A): C 177.859 177.859 178.827 -0.968 RESID 709 (A): CA 52.693 52.693 54.505 -1.812 RESID 709 (A): CB 18.736 18.736 18.835 -0.099 RESID 709 (A): H 7.408 7.408 7.548 -0.140 RESID 710 (M): N 117.242 117.242 116.252 0.990 RESID 710 (M): HA 4.197 4.197 4.270 -0.073 RESID 710 (M): C 175.832 175.832 177.141 -1.309 RESID 710 (M): CA 55.557 55.557 57.203 -1.646 RESID 710 (M): CB 33.440 33.440 32.939 0.501 RESID 710 (M): H 7.586 7.586 7.528 0.058 RESID 711 (E): N 122.546 122.546 119.814 2.732 RESID 711 (E): HA 4.387 4.387 4.455 -0.068 RESID 711 (E): CA 54.384 54.384 54.722 -0.338 RESID 711 (E): CB 29.444 29.444 29.296 0.148 RESID 711 (E): H 7.828 7.828 7.506 0.322 RESID 712 (P): HA 4.332 4.332 4.504 -0.172 RESID 712 (P): C 176.876 176.876 176.227 0.649 RESID 712 (P): CA 62.994 62.994 62.894 0.100 RESID 712 (P): CB 31.922 31.922 32.263 -0.341 RESID 713 (V): N 120.328 120.328 117.152 3.176 RESID 713 (V): HA 3.993 3.993 4.366 -0.373 RESID 713 (V): C 176.257 176.257 176.022 0.235 RESID 713 (V): CA 62.133 62.133 61.188 0.945 RESID 713 (V): CB 32.615 32.615 32.618 -0.003 RESID 713 (V): H 8.157 8.157 7.923 0.234 RESID 714 (S): N 119.503 119.503 117.767 1.736 RESID 714 (S): HA 4.440 4.440 4.539 -0.099 RESID 714 (S): C 174.619 174.619 174.655 -0.036 RESID 714 (S): CA 57.976 57.976 57.613 0.363 RESID 714 (S): CB 63.816 63.816 63.766 0.050 RESID 714 (S): H 8.368 8.368 8.369 -0.001 RESID 715 (T): N 116.281 116.281 123.235 -6.954 RESID 715 (T): HA 4.261 4.261 4.324 -0.063 RESID 715 (T): C 173.559 173.559 174.557 -0.998 RESID 715 (T): CA 61.499 61.499 62.779 -1.280 RESID 715 (T): CB 69.476 69.476 69.169 0.307 RESID 715 (T): H 8.141 8.141 8.430 -0.289 N HA C CA CB H RESID 654 (T): -1.445 -0.157 0.803 0.190 -0.353 -0.037 RESID 655 (S): -1.832 0.101 0.208 -0.285 -0.153 -0.210 RESID 656 (D): -1.141 -0.062 0.361 -0.231 -0.180 0.627 RESID 657 (Y): 0.684 0.068 -1.561 1.905 -0.824 0.010 RESID 658 (R): 6.544 0.214 -2.165 0.470 4.565 -0.135 RESID 659 (F): 5.308 0.487 -0.650 0.181 4.237 1.538 RESID 660 (E): 5.350 -0.639 -2.393 1.828 -1.822 -0.046 RESID 661 (C): 4.956 -0.155 -1.367 -0.192 3.510 -0.434 RESID 662 (I): 2.593 0.191 0.087 -0.093 1.559 -0.662 RESID 663 (C): 2.925 -0.258 0.639 0.506 3.204 -0.555 RESID 664 (G): -1.252 ----- -1.115 0.027 ----- -0.328 RESID 665 (E): 2.314 -0.160 -0.735 -1.143 0.453 0.291 RESID 666 (L): 4.883 -0.325 2.343 0.690 -2.934 0.337 RESID 667 (D): 0.877 -0.631 0.903 0.283 -0.414 -0.069 RESID 668 (Q): -0.856 -0.490 1.213 0.730 -0.274 -0.023 RESID 669 (I): 2.939 -0.398 -0.655 0.125 -1.666 -0.236 RESID 670 (D): 3.286 0.092 -1.707 -3.109 -0.005 0.054 RESID 671 (R): -0.934 -0.209 0.157 -0.825 -2.108 0.026 RESID 672 (K): 3.012 -0.180 ----- 2.366 -0.177 0.054 RESID 673 (P): ----- -0.067 1.173 1.077 -0.070 ----- RESID 674 (R): 3.143 0.714 -0.625 0.232 2.391 0.647 RESID 675 (V): 1.131 0.063 -3.445 0.348 0.502 0.794 RESID 676 (Q): 2.721 -0.862 -0.110 -0.948 -1.649 -0.417 RESID 677 (C): 8.179 -1.208 0.928 1.271 3.479 -0.052 RESID 678 (L): 4.569 -0.313 -0.753 -0.790 0.559 -0.636 RESID 679 (K): 2.279 0.216 -0.679 0.011 0.289 0.282 RESID 680 (C): 3.245 -0.117 1.872 2.164 3.995 0.767 RESID 681 (H): -4.594 0.260 0.530 0.453 -0.226 -0.600 RESID 682 (L): 3.233 0.001 2.346 3.444 -0.219 0.778 RESID 683 (W): 0.181 0.327 -0.743 0.941 0.697 0.638 RESID 684 (Q): -4.167 -0.693 1.440 0.364 -0.867 0.141 RESID 685 (H): 2.045 0.187 0.961 1.891 -0.151 1.295 RESID 686 (A): -0.509 -0.469 -0.434 -0.554 -1.165 -0.092 RESID 687 (K): -2.782 -0.188 1.236 0.101 0.206 0.824 RESID 688 (C): 0.877 -0.573 0.382 1.481 4.161 -1.492 RESID 689 (V): -8.340 0.001 -0.214 -1.519 -1.693 -0.520 RESID 690 (N): -1.288 -0.078 0.403 -0.475 0.442 0.124 RESID 691 (Y): -1.336 -0.158 1.023 -0.205 -0.993 0.624 RESID 692 (D): 8.063 -0.470 0.628 0.135 -2.710 0.103 RESID 693 (E): 9.957 -0.288 -0.958 0.152 -0.583 0.062 RESID 694 (K): -0.719 0.018 -1.375 -1.269 -0.687 0.362 RESID 695 (N): -0.364 0.058 -1.329 -1.561 0.196 -0.351 RESID 696 (L): 0.627 -0.304 0.069 -0.137 -0.007 0.183 RESID 697 (K): -1.931 0.033 -1.501 -1.922 -0.244 0.667 RESID 698 (I): 0.528 -0.053 -1.176 -0.442 0.403 0.028 RESID 699 (K): 3.064 0.112 ----- -1.025 1.125 -0.054 RESID 700 (P): ----- 0.367 0.103 0.016 0.850 ----- RESID 701 (F): 6.856 -0.301 -1.757 1.802 -1.176 0.930 RESID 702 (Y): 1.777 0.227 -1.652 -1.743 -0.680 -1.137 RESID 703 (C): 4.391 -0.468 ----- 0.560 1.759 0.875 RESID 704 (P): ----- -0.127 0.884 -0.138 0.296 ----- RESID 705 (H): -0.747 0.001 0.563 -1.429 0.123 -0.610 RESID 706 (C): 6.035 -0.387 0.103 0.884 3.327 0.542 RESID 707 (L): -1.149 -0.130 -0.007 -0.662 0.498 0.770 RESID 708 (V): -1.104 0.092 -0.999 -1.334 1.121 -0.978 RESID 709 (A): 0.381 0.187 -0.968 -1.812 -0.099 -0.140 RESID 710 (M): 0.990 -0.073 -1.309 -1.646 0.501 0.058 RESID 711 (E): 2.732 -0.068 ----- -0.338 0.148 0.322 RESID 712 (P): ----- -0.172 0.649 0.100 -0.341 ----- RESID 713 (V): 3.176 -0.373 0.235 0.945 -0.003 0.234 RESID 714 (S): 1.736 -0.099 -0.036 0.363 0.050 -0.001 RESID 715 (T): -6.954 -0.063 -0.998 -1.280 0.307 -0.289 DATA CS_STAT_INFO N RMS: 3.758 ppm Count: 59 Average Difference: -1.371 +/- 3.529 ppm DATA CS_STAT_INFO HA RMS: 0.343 ppm Count: 64 Average Difference: 0.120 +/- 0.324 ppm DATA CS_STAT_INFO C RMS: 1.181 ppm Count: 59 Average Difference: 0.174 +/- 1.178 ppm DATA CS_STAT_INFO CA RMS: 1.175 ppm Count: 63 Average Difference: -0.004 +/- 1.184 ppm DATA CS_STAT_INFO CB RMS: 1.676 ppm Count: 62 Average Difference: -0.333 +/- 1.656 ppm DATA CS_STAT_INFO HN RMS: 0.572 ppm Count: 59 Average Difference: -0.079 +/- 0.572 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 124.693 -4.626 RESID 653 (N): HA 4.588 4.588 5.069 -0.481 RESID 653 (N): C 175.383 175.383 174.131 1.252 RESID 653 (N): CA 53.194 53.194 53.171 0.023 RESID 653 (N): CB 38.813 38.813 38.808 0.005 RESID 653 (N): H 8.357 8.357 8.772 -0.415 RESID 654 (T): N 113.812 113.812 115.065 -1.253 RESID 654 (T): HA 4.260 4.260 4.542 -0.282 RESID 654 (T): C 174.825 174.825 173.080 1.745 RESID 654 (T): CA 61.806 61.806 62.019 -0.213 RESID 654 (T): CB 69.645 69.645 69.420 0.225 RESID 654 (T): H 8.040 8.040 8.314 -0.274 RESID 655 (S): N 117.231 117.231 119.433 -2.202 RESID 655 (S): HA 4.367 4.367 4.541 -0.174 RESID 655 (S): C 174.218 174.218 171.991 2.227 RESID 655 (S): CA 58.681 58.681 57.921 0.760 RESID 655 (S): CB 63.586 63.586 63.888 -0.302 RESID 655 (S): H 8.277 8.277 8.706 -0.429 RESID 656 (D): N 121.799 121.799 124.394 -2.595 RESID 656 (D): HA 4.531 4.531 4.639 -0.108 RESID 656 (D): C 175.250 175.250 173.447 1.803 RESID 656 (D): CA 54.385 54.385 54.235 0.150 RESID 656 (D): CB 41.069 41.069 42.233 -1.165 RESID 656 (D): H 8.197 8.197 7.931 0.266 RESID 657 (Y): N 122.165 122.165 119.212 2.953 RESID 657 (Y): HA 4.446 4.446 4.724 -0.278 RESID 657 (Y): C 174.607 174.607 175.833 -1.226 RESID 657 (Y): CA 58.688 58.688 57.157 1.531 RESID 657 (Y): CB 39.025 39.025 40.116 -1.091 RESID 657 (Y): H 8.023 8.023 8.467 -0.444 RESID 658 (R): N 128.309 128.309 125.547 2.762 RESID 658 (R): HA 4.377 4.377 4.306 0.071 RESID 658 (R): C 172.871 172.871 175.395 -2.524 RESID 658 (R): CA 55.440 55.440 55.382 0.058 RESID 658 (R): CB 32.262 32.262 28.792 3.470 RESID 658 (R): H 8.637 8.637 8.875 -0.238 RESID 659 (F): N 125.304 125.304 121.992 3.312 RESID 659 (F): HA 4.925 4.925 4.480 0.445 RESID 659 (F): C 174.558 174.558 174.384 0.174 RESID 659 (F): CA 56.471 56.471 56.758 -0.287 RESID 659 (F): CB 41.719 41.719 37.740 3.979 RESID 659 (F): H 8.551 8.551 7.410 1.141 RESID 660 (E): N 128.804 128.804 123.040 5.764 RESID 660 (E): HA 3.954 3.954 4.636 -0.682 RESID 660 (E): C 172.361 172.361 175.157 -2.796 RESID 660 (E): CA 56.471 56.471 55.038 1.433 RESID 660 (E): CB 31.644 31.644 33.030 -1.386 RESID 660 (E): H 7.833 7.833 7.861 -0.028 RESID 661 (C): N 127.001 127.001 122.005 4.996 RESID 661 (C): HA 4.358 4.358 4.507 -0.149 RESID 661 (C): C 176.221 176.221 177.738 -1.517 RESID 661 (C): CA 59.045 59.045 59.486 -0.441 RESID 661 (C): CB 30.839 30.839 27.418 3.421 RESID 661 (C): H 8.356 8.356 8.674 -0.318 RESID 662 (I): N 127.765 127.765 124.081 3.684 RESID 662 (I): HA 4.128 4.128 3.839 0.289 RESID 662 (I): C 176.439 176.439 176.621 -0.182 RESID 662 (I): CA 63.306 63.306 63.622 -0.316 RESID 662 (I): CB 38.462 38.462 37.157 1.305 RESID 662 (I): H 8.075 8.075 8.702 -0.627 RESID 663 (C): N 120.000 120.000 117.178 2.822 RESID 663 (C): HA 4.538 4.538 4.736 -0.198 RESID 663 (C): C 177.046 177.046 175.992 1.054 RESID 663 (C): CA 58.892 58.892 58.690 0.202 RESID 663 (C): CB 30.994 30.994 27.841 3.152 RESID 663 (C): H 7.661 7.661 8.218 -0.557 RESID 664 (G): N 110.372 110.372 112.779 -2.407 RESID 664 (G): C 173.818 173.818 173.486 0.332 RESID 664 (G): CA 45.859 45.859 45.157 0.702 RESID 664 (G): H 7.855 7.855 7.971 -0.116 RESID 665 (E): N 122.002 122.002 121.634 0.368 RESID 665 (E): HA 4.353 4.353 4.583 -0.230 RESID 665 (E): C 175.990 175.990 175.438 0.552 RESID 665 (E): CA 56.286 56.286 54.567 1.719 RESID 665 (E): CB 31.276 31.276 33.571 -2.295 RESID 665 (E): H 8.276 8.276 8.173 0.103 RESID 666 (L): N 122.355 122.355 121.956 0.399 RESID 666 (L): HA 4.349 4.349 4.429 -0.080 RESID 666 (L): C 176.816 176.816 176.811 0.005 RESID 666 (L): CA 54.595 54.595 55.328 -0.733 RESID 666 (L): CB 42.549 42.549 42.711 -0.162 RESID 666 (L): H 8.341 8.341 8.398 -0.057 RESID 667 (D): N 121.075 121.075 125.395 -4.320 RESID 667 (D): HA 4.046 4.046 4.977 -0.931 RESID 667 (D): C 175.432 175.432 174.892 0.540 RESID 667 (D): CA 54.172 54.172 52.925 1.247 RESID 667 (D): CB 41.069 41.069 40.346 0.723 RESID 667 (D): H 8.325 8.325 8.769 -0.444 RESID 668 (Q): N 121.978 121.978 117.559 4.419 RESID 668 (Q): HA 4.197 4.197 4.562 -0.365 RESID 668 (Q): C 175.420 175.420 175.237 0.183 RESID 668 (Q): CA 55.225 55.225 54.505 0.720 RESID 668 (Q): CB 30.149 30.149 31.572 -1.423 RESID 668 (Q): H 8.083 8.083 7.575 0.508 RESID 669 (I): N 120.079 120.079 122.395 -2.316 RESID 669 (I): HA 3.878 3.878 4.006 -0.128 RESID 669 (I): C 175.347 175.347 176.694 -1.347 RESID 669 (I): CA 61.499 61.499 63.292 -1.793 RESID 669 (I): CB 37.123 37.123 37.791 -0.668 RESID 669 (I): H 8.155 8.155 8.511 -0.356 RESID 670 (D): N 123.410 123.410 118.619 4.791 RESID 670 (D): HA 4.426 4.426 4.390 0.036 RESID 670 (D): C 176.124 176.124 177.107 -0.983 RESID 670 (D): CA 53.609 53.609 56.302 -2.693 RESID 670 (D): CB 41.139 41.139 41.014 0.125 RESID 670 (D): H 7.992 7.992 8.080 -0.088 RESID 671 (R): N 118.285 118.285 118.413 -0.128 RESID 671 (R): HA 4.169 4.169 4.406 -0.237 RESID 671 (R): C 176.476 176.476 176.319 0.157 RESID 671 (R): CA 56.038 56.038 56.954 -0.916 RESID 671 (R): CB 29.552 29.552 31.884 -2.332 RESID 671 (R): H 8.274 8.274 7.636 0.638 RESID 672 (K): N 122.196 122.196 119.000 3.196 RESID 672 (K): HA 4.486 4.486 4.779 -0.293 RESID 672 (K): CA 54.947 54.947 52.437 2.510 RESID 672 (K): CB 32.262 32.262 32.962 -0.700 RESID 672 (K): H 8.060 8.060 8.009 0.051 RESID 673 (P): HA 4.398 4.398 4.340 0.058 RESID 673 (P): C 177.204 177.204 175.846 1.358 RESID 673 (P): CA 63.964 63.964 63.338 0.626 RESID 673 (P): CB 32.538 32.538 32.014 0.524 RESID 674 (R): N 123.076 123.076 121.171 1.905 RESID 674 (R): HA 5.488 5.488 4.903 0.585 RESID 674 (R): C 174.473 174.473 175.048 -0.575 RESID 674 (R): CA 54.984 54.984 54.254 0.730 RESID 674 (R): CB 35.552 35.552 33.107 2.445 RESID 674 (R): H 8.982 8.982 8.153 0.829 RESID 675 (V): N 116.941 116.941 120.063 -3.122 RESID 675 (V): HA 4.450 4.450 4.085 0.365 RESID 675 (V): C 171.342 171.342 175.474 -4.132 RESID 675 (V): CA 59.526 59.526 60.876 -1.350 RESID 675 (V): CB 35.310 35.310 32.300 3.010 RESID 675 (V): H 9.109 9.109 8.374 0.735 RESID 676 (Q): N 126.293 126.293 127.423 -1.130 RESID 676 (Q): HA 4.053 4.053 4.692 -0.639 RESID 676 (Q): C 174.910 174.910 175.796 -0.886 RESID 676 (Q): CA 53.209 53.209 55.514 -2.305 RESID 676 (Q): CB 29.100 29.100 27.345 1.755 RESID 676 (Q): H 7.755 7.755 8.734 -0.979 RESID 677 (C): N 128.217 128.217 126.558 1.659 RESID 677 (C): HA 4.073 4.073 4.713 -0.640 RESID 677 (C): C 177.471 177.471 176.646 0.825 RESID 677 (C): CA 59.449 59.449 58.267 1.183 RESID 677 (C): CB 30.727 30.727 25.499 5.228 RESID 677 (C): H 8.366 8.366 8.748 -0.382 RESID 678 (L): N 131.279 131.279 127.222 4.057 RESID 678 (L): HA 3.838 3.838 4.133 -0.295 RESID 678 (L): C 176.718 176.718 177.748 -1.030 RESID 678 (L): CA 56.849 56.849 57.610 -0.761 RESID 678 (L): CB 42.054 42.054 41.232 0.822 RESID 678 (L): H 8.304 8.304 8.080 0.224 RESID 679 (K): N 120.707 120.707 118.818 1.889 RESID 679 (K): HA 4.335 4.335 4.215 0.120 RESID 679 (K): C 176.160 176.160 176.898 -0.738 RESID 679 (K): CA 57.986 57.986 57.966 0.020 RESID 679 (K): CB 33.037 33.037 32.848 0.189 RESID 679 (K): H 8.752 8.752 8.537 0.215 RESID 680 (C): N 118.211 118.211 114.110 4.101 RESID 680 (C): HA 4.466 4.466 4.894 -0.428 RESID 680 (C): C 176.306 176.306 174.765 1.541 RESID 680 (C): CA 59.174 59.174 57.752 1.422 RESID 680 (C): CB 31.346 31.346 28.283 3.063 RESID 680 (C): H 8.230 8.230 7.776 0.454 RESID 681 (H): N 113.392 113.392 117.406 -4.014 RESID 681 (H): HA 4.204 4.204 3.898 0.306 RESID 681 (H): C 173.478 173.478 173.080 0.398 RESID 681 (H): CA 56.990 56.990 56.786 0.204 RESID 681 (H): CB 26.556 26.556 27.319 -0.763 RESID 681 (H): H 7.149 7.149 8.131 -0.982 RESID 682 (L): N 124.066 124.066 121.260 2.806 RESID 682 (L): HA 4.295 4.295 4.297 -0.002 RESID 682 (L): C 176.670 176.670 175.068 1.602 RESID 682 (L): CA 56.227 56.227 53.013 3.214 RESID 682 (L): CB 44.035 44.035 42.634 1.401 RESID 682 (L): H 8.172 8.172 7.302 0.870 RESID 683 (W): N 124.208 124.208 126.442 -2.234 RESID 683 (W): HA 5.091 5.091 4.652 0.439 RESID 683 (W): C 174.133 174.133 175.090 -0.957 RESID 683 (W): CA 56.723 56.723 56.116 0.607 RESID 683 (W): CB 31.814 31.814 30.008 1.806 RESID 683 (W): H 8.666 8.666 8.469 0.197 RESID 684 (Q): N 114.943 114.943 120.294 -5.351 RESID 684 (Q): HA 3.965 3.965 4.592 -0.627 RESID 684 (Q): C 176.002 176.002 174.355 1.647 RESID 684 (Q): CA 54.595 54.595 53.966 0.629 RESID 684 (Q): CB 32.755 32.755 33.611 -0.856 RESID 684 (Q): H 8.655 8.655 8.466 0.189 RESID 685 (H): N 121.485 121.485 117.780 3.705 RESID 685 (H): HA 5.011 5.011 4.940 0.071 RESID 685 (H): C 175.990 175.990 175.158 0.832 RESID 685 (H): CA 58.024 58.024 55.192 2.832 RESID 685 (H): CB 31.454 31.454 32.527 -1.073 RESID 685 (H): H 9.487 9.487 8.375 1.112 RESID 686 (A): N 125.728 125.728 127.559 -1.831 RESID 686 (A): HA 3.702 3.702 4.147 -0.445 RESID 686 (A): C 179.000 179.000 179.512 -0.512 RESID 686 (A): CA 55.158 55.158 55.844 -0.686 RESID 686 (A): CB 17.858 17.858 18.880 -1.022 RESID 686 (A): H 8.436 8.436 8.692 -0.256 RESID 687 (K): N 116.216 116.216 118.695 -2.479 RESID 687 (K): HA 4.124 4.124 4.307 -0.183 RESID 687 (K): C 180.129 180.129 179.072 1.057 RESID 687 (K): CA 58.681 58.681 58.645 0.036 RESID 687 (K): CB 32.262 32.262 31.986 0.276 RESID 687 (K): H 9.407 9.407 8.582 0.825 RESID 688 (C): N 117.136 117.136 116.121 1.015 RESID 688 (C): HA 3.929 3.929 4.428 -0.499 RESID 688 (C): C 176.439 176.439 176.363 0.076 RESID 688 (C): CA 62.584 62.584 61.584 1.000 RESID 688 (C): CB 30.149 30.149 26.390 3.759 RESID 688 (C): H 6.702 6.702 8.267 -1.565 RESID 689 (V): N 106.705 106.705 114.513 -7.808 RESID 689 (V): HA 4.414 4.414 4.392 0.022 RESID 689 (V): C 175.007 175.007 175.053 -0.046 RESID 689 (V): CA 60.160 60.160 61.474 -1.314 RESID 689 (V): CB 30.924 30.924 31.774 -0.850 RESID 689 (V): H 6.932 6.932 7.394 -0.462 RESID 690 (N): N 117.807 117.807 118.320 -0.513 RESID 690 (N): HA 4.266 4.266 4.382 -0.116 RESID 690 (N): C 173.405 173.405 173.591 -0.186 RESID 690 (N): CA 54.147 54.147 54.359 -0.212 RESID 690 (N): CB 37.094 37.094 38.077 -0.983 RESID 690 (N): H 7.770 7.770 7.659 0.111 RESID 691 (Y): N 120.010 120.010 121.623 -1.613 RESID 691 (Y): HA 4.440 4.440 4.671 -0.231 RESID 691 (Y): C 174.073 174.073 173.224 0.849 RESID 691 (Y): CA 57.695 57.695 58.100 -0.405 RESID 691 (Y): CB 40.575 40.575 41.761 -1.186 RESID 691 (Y): H 8.271 8.271 7.797 0.474 RESID 692 (D): N 126.612 126.612 119.023 7.589 RESID 692 (D): HA 4.365 4.365 4.781 -0.416 RESID 692 (D): C 175.663 175.663 174.909 0.754 RESID 692 (D): CA 52.834 52.834 52.644 0.190 RESID 692 (D): CB 41.374 41.374 43.386 -2.011 RESID 692 (D): H 7.799 7.799 7.537 0.262 RESID 693 (E): N 125.198 125.198 116.727 8.471 RESID 693 (E): HA 3.924 3.924 4.039 -0.115 RESID 693 (E): C 177.119 177.119 178.115 -0.996 RESID 693 (E): CA 58.188 58.188 58.798 -0.610 RESID 693 (E): CB 29.097 29.097 29.172 -0.075 RESID 693 (E): H 8.792 8.792 8.661 0.132 RESID 694 (K): N 120.048 120.048 118.834 1.214 RESID 694 (K): HA 4.070 4.070 3.955 0.115 RESID 694 (K): C 177.168 177.168 178.210 -1.042 RESID 694 (K): CA 57.554 57.554 58.849 -1.295 RESID 694 (K): CB 31.487 31.487 32.169 -0.682 RESID 694 (K): H 8.294 8.294 7.857 0.437 RESID 695 (N): N 117.271 117.271 114.615 2.656 RESID 695 (N): HA 4.610 4.610 4.663 -0.053 RESID 695 (N): C 175.517 175.517 176.612 -1.095 RESID 695 (N): CA 52.975 52.975 53.456 -0.481 RESID 695 (N): CB 38.673 38.673 39.030 -0.357 RESID 695 (N): H 7.809 7.809 8.200 -0.391 RESID 696 (L): N 122.015 122.015 121.392 0.623 RESID 696 (L): HA 4.208 4.208 4.488 -0.280 RESID 696 (L): C 177.823 177.823 177.532 0.291 RESID 696 (L): CA 57.202 57.202 57.284 -0.082 RESID 696 (L): CB 42.125 42.125 42.290 -0.165 RESID 696 (L): H 7.764 7.764 7.105 0.659 RESID 697 (K): N 116.437 116.437 117.322 -0.885 RESID 697 (K): HA 4.137 4.137 4.211 -0.074 RESID 697 (K): C 176.536 176.536 176.863 -0.327 RESID 697 (K): CA 56.957 56.957 58.199 -1.242 RESID 697 (K): CB 32.051 32.051 32.147 -0.096 RESID 697 (K): H 8.277 8.277 7.624 0.653 RESID 698 (I): N 117.807 117.807 116.727 1.080 RESID 698 (I): HA 4.067 4.067 4.177 -0.110 RESID 698 (I): C 175.700 175.700 176.365 -0.665 RESID 698 (I): CA 61.827 61.827 61.893 -0.066 RESID 698 (I): CB 39.166 39.166 39.504 -0.338 RESID 698 (I): H 7.650 7.650 7.166 0.484 RESID 699 (K): N 123.286 123.286 120.691 2.595 RESID 699 (K): HA 4.755 4.755 4.785 -0.030 RESID 699 (K): CA 53.397 53.397 53.476 -0.079 RESID 699 (K): CB 33.601 33.601 32.883 0.718 RESID 699 (K): H 8.121 8.121 7.981 0.140 RESID 700 (P): HA 4.250 4.250 4.073 0.177 RESID 700 (P): C 175.213 175.213 175.354 -0.141 RESID 700 (P): CA 62.800 62.800 63.031 -0.231 RESID 700 (P): CB 32.722 32.722 31.761 0.961 RESID 701 (F): N 122.959 122.959 120.901 2.058 RESID 701 (F): HA 4.247 4.247 4.515 -0.268 RESID 701 (F): C 171.657 171.657 173.371 -1.714 RESID 701 (F): CA 58.140 58.140 55.771 2.369 RESID 701 (F): CB 39.448 39.448 40.167 -0.719 RESID 701 (F): H 8.042 8.042 6.906 1.136 RESID 702 (Y): N 123.854 123.854 121.831 2.023 RESID 702 (Y): HA 5.030 5.030 4.762 0.268 RESID 702 (Y): C 173.915 173.915 175.600 -1.685 RESID 702 (Y): CA 54.806 54.806 56.935 -2.129 RESID 702 (Y): CB 41.069 41.069 42.398 -1.329 RESID 702 (Y): H 6.754 6.754 7.890 -1.136 RESID 703 (C): N 124.963 124.963 119.943 5.020 RESID 703 (C): HA 4.253 4.253 4.823 -0.570 RESID 703 (C): CA 57.300 57.300 55.883 1.417 RESID 703 (C): CB 28.951 28.951 27.546 1.405 RESID 703 (C): H 9.298 9.298 8.572 0.726 RESID 704 (P): HA 4.047 4.047 4.158 -0.111 RESID 704 (P): C 178.818 178.818 178.155 0.663 RESID 704 (P): CA 65.651 65.651 65.256 0.395 RESID 704 (P): CB 31.991 31.991 31.661 0.330 RESID 705 (H): N 115.532 115.532 116.069 -0.537 RESID 705 (H): HA 4.282 4.282 4.364 -0.082 RESID 705 (H): C 177.689 177.689 177.486 0.203 RESID 705 (H): CA 58.646 58.646 59.928 -1.282 RESID 705 (H): CB 29.726 29.726 29.557 0.169 RESID 705 (H): H 7.843 7.843 8.714 -0.871 RESID 706 (C): N 124.314 124.314 117.891 6.423 RESID 706 (C): HA 3.771 3.771 4.295 -0.524 RESID 706 (C): C 177.204 177.204 176.927 0.277 RESID 706 (C): CA 64.247 64.247 63.023 1.224 RESID 706 (C): CB 29.443 29.443 26.375 3.068 RESID 706 (C): H 8.442 8.442 7.946 0.496 RESID 707 (L): N 119.208 119.208 120.115 -0.907 RESID 707 (L): HA 3.750 3.750 4.029 -0.279 RESID 707 (L): C 178.903 178.903 178.798 0.105 RESID 707 (L): CA 57.202 57.202 57.597 -0.395 RESID 707 (L): CB 41.983 41.983 41.545 0.438 RESID 707 (L): H 8.162 8.162 7.360 0.802 RESID 708 (V): N 116.959 116.959 119.169 -2.210 RESID 708 (V): HA 3.749 3.749 4.078 -0.329 RESID 708 (V): C 176.876 176.876 177.963 -1.087 RESID 708 (V): CA 64.077 64.077 64.716 -0.639 RESID 708 (V): CB 31.984 31.984 31.130 0.855 RESID 708 (V): H 7.161 7.161 7.749 -0.588 RESID 709 (A): N 122.758 122.758 122.730 0.028 RESID 709 (A): HA 4.113 4.113 4.105 0.008 RESID 709 (A): C 177.859 177.859 178.730 -0.871 RESID 709 (A): CA 52.693 52.693 54.726 -2.033 RESID 709 (A): CB 18.736 18.736 18.965 -0.229 RESID 709 (A): H 7.408 7.408 7.820 -0.412 RESID 710 (M): N 117.242 117.242 115.823 1.419 RESID 710 (M): HA 4.197 4.197 4.412 -0.215 RESID 710 (M): C 175.832 175.832 176.076 -0.244 RESID 710 (M): CA 55.557 55.557 56.407 -0.850 RESID 710 (M): CB 33.440 33.440 33.868 -0.428 RESID 710 (M): H 7.586 7.586 7.529 0.057 RESID 711 (E): N 122.546 122.546 116.202 6.344 RESID 711 (E): HA 4.387 4.387 4.132 0.255 RESID 711 (E): CA 54.384 54.384 56.679 -2.295 RESID 711 (E): CB 29.444 29.444 28.627 0.817 RESID 711 (E): H 7.828 7.828 7.720 0.108 RESID 712 (P): HA 4.332 4.332 4.419 -0.087 RESID 712 (P): C 176.876 176.876 176.578 0.298 RESID 712 (P): CA 62.994 62.994 63.124 -0.130 RESID 712 (P): CB 31.922 31.922 31.457 0.465 RESID 713 (V): N 120.328 120.328 120.754 -0.426 RESID 713 (V): HA 3.993 3.993 4.136 -0.143 RESID 713 (V): C 176.257 176.257 175.715 0.542 RESID 713 (V): CA 62.133 62.133 63.301 -1.169 RESID 713 (V): CB 32.615 32.615 31.445 1.170 RESID 713 (V): H 8.157 8.157 8.332 -0.175 RESID 714 (S): N 119.503 119.503 122.708 -3.205 RESID 714 (S): HA 4.440 4.440 4.792 -0.352 RESID 714 (S): C 174.619 174.619 173.348 1.271 RESID 714 (S): CA 57.976 57.976 57.660 0.316 RESID 714 (S): CB 63.816 63.816 64.797 -0.981 RESID 714 (S): H 8.368 8.368 8.795 -0.427 RESID 715 (T): N 116.281 116.281 116.854 -0.573 RESID 715 (T): HA 4.261 4.261 4.756 -0.495 RESID 715 (T): C 173.559 173.559 174.285 -0.726 RESID 715 (T): CA 61.499 61.499 61.183 0.316 RESID 715 (T): CB 69.476 69.476 69.533 -0.057 RESID 715 (T): H 8.141 8.141 8.401 -0.260 N HA C CA CB H RESID 654 (T): -1.253 -0.282 1.745 -0.213 0.225 -0.274 RESID 655 (S): -2.202 -0.174 2.227 0.760 -0.302 -0.429 RESID 656 (D): -2.595 -0.108 1.803 0.150 -1.165 0.266 RESID 657 (Y): 2.953 -0.278 -1.226 1.531 -1.091 -0.444 RESID 658 (R): 2.762 0.071 -2.524 0.058 3.470 -0.238 RESID 659 (F): 3.312 0.445 0.174 -0.287 3.979 1.141 RESID 660 (E): 5.764 -0.682 -2.796 1.433 -1.386 -0.028 RESID 661 (C): 4.996 -0.149 -1.517 -0.441 3.421 -0.318 RESID 662 (I): 3.684 0.289 -0.182 -0.316 1.305 -0.627 RESID 663 (C): 2.822 -0.198 1.054 0.202 3.152 -0.557 RESID 664 (G): -2.407 ----- 0.332 0.702 ----- -0.116 RESID 665 (E): 0.368 -0.230 0.552 1.719 -2.295 0.103 RESID 666 (L): 0.399 -0.080 0.005 -0.733 -0.162 -0.057 RESID 667 (D): -4.320 -0.931 0.540 1.247 0.723 -0.444 RESID 668 (Q): 4.419 -0.365 0.183 0.720 -1.423 0.508 RESID 669 (I): -2.316 -0.128 -1.347 -1.793 -0.668 -0.356 RESID 670 (D): 4.791 0.036 -0.983 -2.693 0.125 -0.088 RESID 671 (R): -0.128 -0.237 0.157 -0.916 -2.332 0.638 RESID 672 (K): 3.196 -0.293 ----- 2.510 -0.700 0.051 RESID 673 (P): ----- 0.058 1.358 0.626 0.524 ----- RESID 674 (R): 1.905 0.585 -0.575 0.730 2.445 0.829 RESID 675 (V): -3.122 0.365 -4.132 -1.350 3.010 0.735 RESID 676 (Q): -1.130 -0.639 -0.886 -2.305 1.755 -0.979 RESID 677 (C): 1.659 -0.640 0.825 1.183 5.228 -0.382 RESID 678 (L): 4.057 -0.295 -1.030 -0.761 0.822 0.224 RESID 679 (K): 1.889 0.120 -0.738 0.020 0.189 0.215 RESID 680 (C): 4.101 -0.428 1.541 1.422 3.063 0.454 RESID 681 (H): -4.014 0.306 0.398 0.204 -0.763 -0.982 RESID 682 (L): 2.806 -0.002 1.602 3.214 1.401 0.870 RESID 683 (W): -2.234 0.439 -0.957 0.607 1.806 0.197 RESID 684 (Q): -5.351 -0.627 1.647 0.629 -0.856 0.189 RESID 685 (H): 3.705 0.071 0.832 2.832 -1.073 1.112 RESID 686 (A): -1.831 -0.445 -0.512 -0.686 -1.022 -0.256 RESID 687 (K): -2.479 -0.183 1.057 0.036 0.276 0.825 RESID 688 (C): 1.015 -0.499 0.076 1.000 3.759 -1.565 RESID 689 (V): -7.808 0.022 -0.046 -1.314 -0.850 -0.462 RESID 690 (N): -0.513 -0.116 -0.186 -0.212 -0.983 0.111 RESID 691 (Y): -1.613 -0.231 0.849 -0.405 -1.186 0.474 RESID 692 (D): 7.589 -0.416 0.754 0.190 -2.011 0.262 RESID 693 (E): 8.471 -0.115 -0.996 -0.610 -0.075 0.132 RESID 694 (K): 1.214 0.115 -1.042 -1.295 -0.682 0.437 RESID 695 (N): 2.656 -0.053 -1.095 -0.481 -0.357 -0.391 RESID 696 (L): 0.623 -0.280 0.291 -0.082 -0.165 0.659 RESID 697 (K): -0.885 -0.074 -0.327 -1.242 -0.096 0.653 RESID 698 (I): 1.080 -0.110 -0.665 -0.066 -0.338 0.484 RESID 699 (K): 2.595 -0.030 ----- -0.079 0.718 0.140 RESID 700 (P): ----- 0.177 -0.141 -0.231 0.961 ----- RESID 701 (F): 2.058 -0.268 -1.714 2.369 -0.719 1.136 RESID 702 (Y): 2.023 0.268 -1.685 -2.129 -1.329 -1.136 RESID 703 (C): 5.020 -0.570 ----- 1.417 1.405 0.726 RESID 704 (P): ----- -0.111 0.663 0.395 0.330 ----- RESID 705 (H): -0.537 -0.082 0.203 -1.282 0.169 -0.871 RESID 706 (C): 6.423 -0.524 0.277 1.224 3.068 0.496 RESID 707 (L): -0.907 -0.279 0.105 -0.395 0.438 0.802 RESID 708 (V): -2.210 -0.329 -1.087 -0.639 0.855 -0.588 RESID 709 (A): 0.028 0.008 -0.871 -2.033 -0.229 -0.412 RESID 710 (M): 1.419 -0.215 -0.244 -0.850 -0.428 0.057 RESID 711 (E): 6.344 0.255 ----- -2.295 0.817 0.108 RESID 712 (P): ----- -0.087 0.298 -0.130 0.465 ----- RESID 713 (V): -0.426 -0.143 0.542 -1.169 1.170 -0.175 RESID 714 (S): -3.205 -0.352 1.271 0.316 -0.981 -0.427 RESID 715 (T): -0.573 -0.495 -0.726 0.316 -0.057 -0.260 DATA CS_STAT_INFO N RMS: 3.457 ppm Count: 59 Average Difference: -0.838 +/- 3.383 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 64 Average Difference: 0.147 +/- 0.301 ppm DATA CS_STAT_INFO C RMS: 1.199 ppm Count: 59 Average Difference: 0.095 +/- 1.205 ppm DATA CS_STAT_INFO CA RMS: 1.231 ppm Count: 63 Average Difference: -0.006 +/- 1.240 ppm DATA CS_STAT_INFO CB RMS: 1.686 ppm Count: 62 Average Difference: -0.409 +/- 1.649 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 59 Average Difference: -0.030 +/- 0.591 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 653 (N): N 120.067 120.067 122.263 -2.196 RESID 653 (N): HA 4.588 4.588 5.009 -0.421 RESID 653 (N): C 175.383 175.383 176.014 -0.631 RESID 653 (N): CA 53.194 53.194 53.066 0.128 RESID 653 (N): CB 38.813 38.813 40.011 -1.198 RESID 653 (N): H 8.357 8.357 9.313 -0.956 RESID 654 (T): N 113.812 113.812 110.866 2.946 RESID 654 (T): HA 4.260 4.260 3.973 0.287 RESID 654 (T): C 174.825 174.825 174.323 0.502 RESID 654 (T): CA 61.806 61.806 63.386 -1.580 RESID 654 (T): CB 69.645 69.645 67.888 1.758 RESID 654 (T): H 8.040 8.040 8.456 -0.416 RESID 655 (S): N 117.231 117.231 113.383 3.848 RESID 655 (S): HA 4.367 4.367 4.103 0.264 RESID 655 (S): C 174.218 174.218 173.426 0.792 RESID 655 (S): CA 58.681 58.681 57.820 0.861 RESID 655 (S): CB 63.586 63.586 63.504 0.082 RESID 655 (S): H 8.277 8.277 7.937 0.340 RESID 656 (D): N 121.799 121.799 122.827 -1.028 RESID 656 (D): HA 4.531 4.531 4.662 -0.131 RESID 656 (D): C 175.250 175.250 175.160 0.090 RESID 656 (D): CA 54.385 54.385 53.339 1.046 RESID 656 (D): CB 41.069 41.069 39.402 1.667 RESID 656 (D): H 8.197 8.197 8.009 0.188 RESID 657 (Y): N 122.165 122.165 123.159 -0.994 RESID 657 (Y): HA 4.446 4.446 4.327 0.119 RESID 657 (Y): C 174.607 174.607 176.066 -1.459 RESID 657 (Y): CA 58.688 58.688 58.493 0.195 RESID 657 (Y): CB 39.025 39.025 39.144 -0.119 RESID 657 (Y): H 8.023 8.023 7.553 0.470 RESID 658 (R): N 128.309 128.309 122.449 5.860 RESID 658 (R): HA 4.377 4.377 4.092 0.285 RESID 658 (R): C 172.871 172.871 175.742 -2.871 RESID 658 (R): CA 55.440 55.440 55.239 0.201 RESID 658 (R): CB 32.262 32.262 30.294 1.968 RESID 658 (R): H 8.637 8.637 8.567 0.070 RESID 659 (F): N 125.304 125.304 118.830 6.474 RESID 659 (F): HA 4.925 4.925 4.662 0.263 RESID 659 (F): C 174.558 174.558 174.210 0.348 RESID 659 (F): CA 56.471 56.471 56.160 0.311 RESID 659 (F): CB 41.719 41.719 38.452 3.267 RESID 659 (F): H 8.551 8.551 7.910 0.641 RESID 660 (E): N 128.804 128.804 121.214 7.590 RESID 660 (E): HA 3.954 3.954 4.739 -0.785 RESID 660 (E): C 172.361 172.361 174.954 -2.593 RESID 660 (E): CA 56.471 56.471 54.359 2.112 RESID 660 (E): CB 31.644 31.644 33.788 -2.144 RESID 660 (E): H 7.833 7.833 7.543 0.290 RESID 661 (C): N 127.001 127.001 120.423 6.578 RESID 661 (C): HA 4.358 4.358 4.573 -0.215 RESID 661 (C): C 176.221 176.221 176.839 -0.618 RESID 661 (C): CA 59.045 59.045 59.053 -0.008 RESID 661 (C): CB 30.839 30.839 28.785 2.054 RESID 661 (C): H 8.356 8.356 8.544 -0.188 RESID 662 (I): N 127.765 127.765 120.623 7.142 RESID 662 (I): HA 4.128 4.128 3.968 0.160 RESID 662 (I): C 176.439 176.439 176.203 0.236 RESID 662 (I): CA 63.306 63.306 63.053 0.253 RESID 662 (I): CB 38.462 38.462 37.520 0.942 RESID 662 (I): H 8.075 8.075 8.440 -0.365 RESID 663 (C): N 120.000 120.000 116.219 3.781 RESID 663 (C): HA 4.538 4.538 4.737 -0.199 RESID 663 (C): C 177.046 177.046 176.380 0.666 RESID 663 (C): CA 58.892 58.892 58.262 0.630 RESID 663 (C): CB 30.994 30.994 27.640 3.354 RESID 663 (C): H 7.661 7.661 8.004 -0.343 RESID 664 (G): N 110.372 110.372 111.170 -0.798 RESID 664 (G): C 173.818 173.818 174.869 -1.051 RESID 664 (G): CA 45.859 45.859 46.657 -0.798 RESID 664 (G): H 7.855 7.855 7.739 0.116 RESID 665 (E): N 122.002 122.002 122.111 -0.109 RESID 665 (E): HA 4.353 4.353 3.984 0.369 RESID 665 (E): C 175.990 175.990 175.964 0.026 RESID 665 (E): CA 56.286 56.286 58.629 -2.343 RESID 665 (E): CB 31.276 31.276 29.358 1.917 RESID 665 (E): H 8.276 8.276 7.994 0.282 RESID 666 (L): N 122.355 122.355 117.340 5.015 RESID 666 (L): HA 4.349 4.349 4.558 -0.209 RESID 666 (L): C 176.816 176.816 174.515 2.301 RESID 666 (L): CA 54.595 54.595 53.659 0.936 RESID 666 (L): CB 42.549 42.549 45.703 -3.154 RESID 666 (L): H 8.341 8.341 7.736 0.605 RESID 667 (D): N 121.075 121.075 120.037 1.038 RESID 667 (D): HA 4.046 4.046 5.022 -0.976 RESID 667 (D): C 175.432 175.432 174.854 0.578 RESID 667 (D): CA 54.172 54.172 53.676 0.496 RESID 667 (D): CB 41.069 41.069 41.151 -0.082 RESID 667 (D): H 8.325 8.325 8.407 -0.082 RESID 668 (Q): N 121.978 121.978 120.277 1.701 RESID 668 (Q): HA 4.197 4.197 4.837 -0.640 RESID 668 (Q): C 175.420 175.420 174.883 0.537 RESID 668 (Q): CA 55.225 55.225 54.106 1.119 RESID 668 (Q): CB 30.149 30.149 30.979 -0.830 RESID 668 (Q): H 8.083 8.083 8.087 -0.004 RESID 669 (I): N 120.079 120.079 117.138 2.941 RESID 669 (I): HA 3.878 3.878 4.124 -0.246 RESID 669 (I): C 175.347 175.347 175.625 -0.278 RESID 669 (I): CA 61.499 61.499 61.448 0.051 RESID 669 (I): CB 37.123 37.123 38.239 -1.117 RESID 669 (I): H 8.155 8.155 8.483 -0.328 RESID 670 (D): N 123.410 123.410 120.078 3.332 RESID 670 (D): HA 4.426 4.426 4.382 0.044 RESID 670 (D): C 176.124 176.124 176.874 -0.750 RESID 670 (D): CA 53.609 53.609 56.730 -3.122 RESID 670 (D): CB 41.139 41.139 40.841 0.298 RESID 670 (D): H 7.992 7.992 8.033 -0.041 RESID 671 (R): N 118.285 118.285 117.037 1.248 RESID 671 (R): HA 4.169 4.169 4.432 -0.263 RESID 671 (R): C 176.476 176.476 175.305 1.171 RESID 671 (R): CA 56.038 56.038 56.582 -0.544 RESID 671 (R): CB 29.552 29.552 32.931 -3.380 RESID 671 (R): H 8.274 8.274 8.305 -0.031 RESID 672 (K): N 122.196 122.196 120.921 1.275 RESID 672 (K): HA 4.486 4.486 4.753 -0.267 RESID 672 (K): CA 54.947 54.947 52.422 2.525 RESID 672 (K): CB 32.262 32.262 31.922 0.340 RESID 672 (K): H 8.060 8.060 7.856 0.204 RESID 673 (P): HA 4.398 4.398 4.525 -0.127 RESID 673 (P): C 177.204 177.204 176.379 0.825 RESID 673 (P): CA 63.964 63.964 62.563 1.401 RESID 673 (P): CB 32.538 32.538 32.466 0.072 RESID 674 (R): N 123.076 123.076 117.536 5.540 RESID 674 (R): HA 5.488 5.488 5.072 0.416 RESID 674 (R): C 174.473 174.473 174.865 -0.392 RESID 674 (R): CA 54.984 54.984 53.907 1.077 RESID 674 (R): CB 35.552 35.552 33.410 2.142 RESID 674 (R): H 8.982 8.982 8.188 0.794 RESID 675 (V): N 116.941 116.941 118.230 -1.289 RESID 675 (V): HA 4.450 4.450 4.020 0.430 RESID 675 (V): C 171.342 171.342 175.258 -3.916 RESID 675 (V): CA 59.526 59.526 60.304 -0.778 RESID 675 (V): CB 35.310 35.310 32.772 2.538 RESID 675 (V): H 9.109 9.109 8.481 0.628 RESID 676 (Q): N 126.293 126.293 126.509 -0.216 RESID 676 (Q): HA 4.053 4.053 4.750 -0.697 RESID 676 (Q): C 174.910 174.910 175.647 -0.737 RESID 676 (Q): CA 53.209 53.209 55.548 -2.339 RESID 676 (Q): CB 29.100 29.100 27.220 1.880 RESID 676 (Q): H 7.755 7.755 8.632 -0.877 RESID 677 (C): N 128.217 128.217 125.928 2.289 RESID 677 (C): HA 4.073 4.073 4.815 -0.742 RESID 677 (C): C 177.471 177.471 176.879 0.592 RESID 677 (C): CA 59.449 59.449 58.105 1.344 RESID 677 (C): CB 30.727 30.727 25.404 5.323 RESID 677 (C): H 8.366 8.366 8.718 -0.352 RESID 678 (L): N 131.279 131.279 126.241 5.038 RESID 678 (L): HA 3.838 3.838 4.031 -0.193 RESID 678 (L): C 176.718 176.718 177.783 -1.065 RESID 678 (L): CA 56.849 56.849 57.594 -0.745 RESID 678 (L): CB 42.054 42.054 41.310 0.744 RESID 678 (L): H 8.304 8.304 8.329 -0.025 RESID 679 (K): N 120.707 120.707 118.358 2.349 RESID 679 (K): HA 4.335 4.335 4.063 0.272 RESID 679 (K): C 176.160 176.160 177.213 -1.053 RESID 679 (K): CA 57.986 57.986 58.620 -0.633 RESID 679 (K): CB 33.037 33.037 32.752 0.284 RESID 679 (K): H 8.752 8.752 8.282 0.470 RESID 680 (C): N 118.211 118.211 113.882 4.329 RESID 680 (C): HA 4.466 4.466 4.799 -0.333 RESID 680 (C): C 176.306 176.306 175.050 1.256 RESID 680 (C): CA 59.174 59.174 57.708 1.466 RESID 680 (C): CB 31.346 31.346 27.843 3.503 RESID 680 (C): H 8.230 8.230 7.655 0.575 RESID 681 (H): N 113.392 113.392 117.803 -4.411 RESID 681 (H): HA 4.204 4.204 3.998 0.206 RESID 681 (H): C 173.478 173.478 173.084 0.394 RESID 681 (H): CA 56.990 56.990 56.648 0.342 RESID 681 (H): CB 26.556 26.556 26.864 -0.308 RESID 681 (H): H 7.149 7.149 8.094 -0.945 RESID 682 (L): N 124.066 124.066 121.352 2.714 RESID 682 (L): HA 4.295 4.295 4.345 -0.050 RESID 682 (L): C 176.670 176.670 174.982 1.688 RESID 682 (L): CA 56.227 56.227 52.798 3.429 RESID 682 (L): CB 44.035 44.035 42.587 1.448 RESID 682 (L): H 8.172 8.172 7.321 0.851 RESID 683 (W): N 124.208 124.208 126.023 -1.815 RESID 683 (W): HA 5.091 5.091 4.933 0.158 RESID 683 (W): C 174.133 174.133 175.523 -1.390 RESID 683 (W): CA 56.723 56.723 55.815 0.909 RESID 683 (W): CB 31.814 31.814 30.634 1.180 RESID 683 (W): H 8.666 8.666 8.399 0.267 RESID 684 (Q): N 114.943 114.943 119.769 -4.826 RESID 684 (Q): HA 3.965 3.965 4.663 -0.698 RESID 684 (Q): C 176.002 176.002 174.427 1.575 RESID 684 (Q): CA 54.595 54.595 54.346 0.249 RESID 684 (Q): CB 32.755 32.755 33.653 -0.898 RESID 684 (Q): H 8.655 8.655 8.555 0.100 RESID 685 (H): N 121.485 121.485 118.821 2.664 RESID 685 (H): HA 5.011 5.011 4.915 0.096 RESID 685 (H): C 175.990 175.990 175.673 0.317 RESID 685 (H): CA 58.024 58.024 55.402 2.622 RESID 685 (H): CB 31.454 31.454 31.529 -0.075 RESID 685 (H): H 9.487 9.487 8.320 1.167 RESID 686 (A): N 125.728 125.728 127.416 -1.688 RESID 686 (A): HA 3.702 3.702 4.210 -0.508 RESID 686 (A): C 179.000 179.000 178.887 0.113 RESID 686 (A): CA 55.158 55.158 55.558 -0.400 RESID 686 (A): CB 17.858 17.858 19.042 -1.184 RESID 686 (A): H 8.436 8.436 8.639 -0.203 RESID 687 (K): N 116.216 116.216 115.627 0.589 RESID 687 (K): HA 4.124 4.124 4.402 -0.278 RESID 687 (K): C 180.129 180.129 176.245 3.884 RESID 687 (K): CA 58.681 58.681 57.007 1.674 RESID 687 (K): CB 32.262 32.262 31.375 0.887 RESID 687 (K): H 9.407 9.407 8.628 0.779 RESID 688 (C): N 117.136 117.136 117.658 -0.522 RESID 688 (C): HA 3.929 3.929 4.683 -0.754 RESID 688 (C): C 176.439 176.439 175.572 0.867 RESID 688 (C): CA 62.584 62.584 59.468 3.116 RESID 688 (C): CB 30.149 30.149 27.517 2.632 RESID 688 (C): H 6.702 6.702 7.609 -0.907 RESID 689 (V): N 106.705 106.705 116.052 -9.347 RESID 689 (V): HA 4.414 4.414 4.335 0.079 RESID 689 (V): C 175.007 175.007 175.168 -0.161 RESID 689 (V): CA 60.160 60.160 61.731 -1.571 RESID 689 (V): CB 30.924 30.924 33.324 -2.400 RESID 689 (V): H 6.932 6.932 7.302 -0.370 RESID 690 (N): N 117.807 117.807 118.610 -0.803 RESID 690 (N): HA 4.266 4.266 4.445 -0.179 RESID 690 (N): C 173.405 173.405 173.708 -0.303 RESID 690 (N): CA 54.147 54.147 54.511 -0.365 RESID 690 (N): CB 37.094 37.094 37.810 -0.716 RESID 690 (N): H 7.770 7.770 8.240 -0.470 RESID 691 (Y): N 120.010 120.010 121.909 -1.899 RESID 691 (Y): HA 4.440 4.440 4.626 -0.186 RESID 691 (Y): C 174.073 174.073 172.836 1.237 RESID 691 (Y): CA 57.695 57.695 57.716 -0.021 RESID 691 (Y): CB 40.575 40.575 41.891 -1.316 RESID 691 (Y): H 8.271 8.271 7.654 0.617 RESID 692 (D): N 126.612 126.612 122.105 4.507 RESID 692 (D): HA 4.365 4.365 4.886 -0.521 RESID 692 (D): C 175.663 175.663 175.646 0.017 RESID 692 (D): CA 52.834 52.834 52.400 0.434 RESID 692 (D): CB 41.374 41.374 43.955 -2.581 RESID 692 (D): H 7.799 7.799 7.709 0.090 RESID 693 (E): N 125.198 125.198 120.910 4.288 RESID 693 (E): HA 3.924 3.924 3.974 -0.050 RESID 693 (E): C 177.119 177.119 177.916 -0.797 RESID 693 (E): CA 58.188 58.188 59.197 -1.009 RESID 693 (E): CB 29.097 29.097 28.880 0.217 RESID 693 (E): H 8.792 8.792 8.775 0.017 RESID 694 (K): N 120.048 120.048 117.313 2.735 RESID 694 (K): HA 4.070 4.070 4.020 0.050 RESID 694 (K): C 177.168 177.168 177.555 -0.387 RESID 694 (K): CA 57.554 57.554 58.763 -1.208 RESID 694 (K): CB 31.487 31.487 31.990 -0.503 RESID 694 (K): H 8.294 8.294 8.449 -0.155 RESID 695 (N): N 117.271 117.271 115.024 2.247 RESID 695 (N): HA 4.610 4.610 4.682 -0.072 RESID 695 (N): C 175.517 175.517 175.990 -0.473 RESID 695 (N): CA 52.975 52.975 53.219 -0.244 RESID 695 (N): CB 38.673 38.673 39.354 -0.681 RESID 695 (N): H 7.809 7.809 7.687 0.122 RESID 696 (L): N 122.015 122.015 123.673 -1.658 RESID 696 (L): HA 4.208 4.208 4.527 -0.319 RESID 696 (L): C 177.823 177.823 177.513 0.310 RESID 696 (L): CA 57.202 57.202 57.571 -0.368 RESID 696 (L): CB 42.125 42.125 42.258 -0.133 RESID 696 (L): H 7.764 7.764 7.334 0.430 RESID 697 (K): N 116.437 116.437 117.377 -0.940 RESID 697 (K): HA 4.137 4.137 4.166 -0.029 RESID 697 (K): C 176.536 176.536 177.585 -1.049 RESID 697 (K): CA 56.957 56.957 58.350 -1.393 RESID 697 (K): CB 32.051 32.051 32.317 -0.266 RESID 697 (K): H 8.277 8.277 7.518 0.759 RESID 698 (I): N 117.807 117.807 117.226 0.581 RESID 698 (I): HA 4.067 4.067 4.204 -0.137 RESID 698 (I): C 175.700 175.700 176.748 -1.048 RESID 698 (I): CA 61.827 61.827 62.160 -0.333 RESID 698 (I): CB 39.166 39.166 39.081 0.085 RESID 698 (I): H 7.650 7.650 7.563 0.087 RESID 699 (K): N 123.286 123.286 120.209 3.077 RESID 699 (K): HA 4.755 4.755 4.780 -0.025 RESID 699 (K): CA 53.397 53.397 53.679 -0.282 RESID 699 (K): CB 33.601 33.601 32.371 1.230 RESID 699 (K): H 8.121 8.121 7.916 0.205 RESID 700 (P): HA 4.250 4.250 3.903 0.347 RESID 700 (P): C 175.213 175.213 175.720 -0.507 RESID 700 (P): CA 62.800 62.800 63.048 -0.248 RESID 700 (P): CB 32.722 32.722 31.878 0.844 RESID 701 (F): N 122.959 122.959 115.812 7.147 RESID 701 (F): HA 4.247 4.247 4.504 -0.257 RESID 701 (F): C 171.657 171.657 172.728 -1.071 RESID 701 (F): CA 58.140 58.140 55.884 2.256 RESID 701 (F): CB 39.448 39.448 41.492 -2.044 RESID 701 (F): H 8.042 8.042 6.944 1.098 RESID 702 (Y): N 123.854 123.854 120.647 3.207 RESID 702 (Y): HA 5.030 5.030 4.800 0.230 RESID 702 (Y): C 173.915 173.915 175.254 -1.339 RESID 702 (Y): CA 54.806 54.806 56.521 -1.715 RESID 702 (Y): CB 41.069 41.069 41.797 -0.728 RESID 702 (Y): H 6.754 6.754 7.925 -1.171 RESID 703 (C): N 124.963 124.963 119.590 5.373 RESID 703 (C): HA 4.253 4.253 4.883 -0.630 RESID 703 (C): CA 57.300 57.300 56.067 1.233 RESID 703 (C): CB 28.951 28.951 27.634 1.317 RESID 703 (C): H 9.298 9.298 8.536 0.762 RESID 704 (P): HA 4.047 4.047 4.172 -0.125 RESID 704 (P): C 178.818 178.818 177.935 0.883 RESID 704 (P): CA 65.651 65.651 65.712 -0.061 RESID 704 (P): CB 31.991 31.991 31.619 0.372 RESID 705 (H): N 115.532 115.532 117.021 -1.489 RESID 705 (H): HA 4.282 4.282 4.266 0.016 RESID 705 (H): C 177.689 177.689 177.217 0.472 RESID 705 (H): CA 58.646 58.646 60.141 -1.495 RESID 705 (H): CB 29.726 29.726 29.732 -0.006 RESID 705 (H): H 7.843 7.843 8.587 -0.744 RESID 706 (C): N 124.314 124.314 118.156 6.158 RESID 706 (C): HA 3.771 3.771 4.223 -0.452 RESID 706 (C): C 177.204 177.204 177.144 0.060 RESID 706 (C): CA 64.247 64.247 62.912 1.335 RESID 706 (C): CB 29.443 29.443 26.095 3.349 RESID 706 (C): H 8.442 8.442 8.047 0.395 RESID 707 (L): N 119.208 119.208 121.501 -2.293 RESID 707 (L): HA 3.750 3.750 3.972 -0.222 RESID 707 (L): C 178.903 178.903 178.998 -0.095 RESID 707 (L): CA 57.202 57.202 58.437 -1.235 RESID 707 (L): CB 41.983 41.983 41.391 0.592 RESID 707 (L): H 8.162 8.162 7.479 0.683 RESID 708 (V): N 116.959 116.959 116.638 0.321 RESID 708 (V): HA 3.749 3.749 3.667 0.082 RESID 708 (V): C 176.876 176.876 177.252 -0.376 RESID 708 (V): CA 64.077 64.077 64.762 -0.685 RESID 708 (V): CB 31.984 31.984 31.042 0.942 RESID 708 (V): H 7.161 7.161 8.111 -0.950 RESID 709 (A): N 122.758 122.758 120.179 2.579 RESID 709 (A): HA 4.113 4.113 4.061 0.052 RESID 709 (A): C 177.859 177.859 178.675 -0.816 RESID 709 (A): CA 52.693 52.693 53.906 -1.213 RESID 709 (A): CB 18.736 18.736 19.084 -0.348 RESID 709 (A): H 7.408 7.408 7.426 -0.018 RESID 710 (M): N 117.242 117.242 116.580 0.662 RESID 710 (M): HA 4.197 4.197 4.340 -0.143 RESID 710 (M): C 175.832 175.832 176.800 -0.968 RESID 710 (M): CA 55.557 55.557 56.934 -1.377 RESID 710 (M): CB 33.440 33.440 33.207 0.233 RESID 710 (M): H 7.586 7.586 7.548 0.038 RESID 711 (E): N 122.546 122.546 119.830 2.716 RESID 711 (E): HA 4.387 4.387 4.532 -0.145 RESID 711 (E): CA 54.384 54.384 53.914 0.470 RESID 711 (E): CB 29.444 29.444 28.900 0.544 RESID 711 (E): H 7.828 7.828 7.560 0.268 RESID 712 (P): HA 4.332 4.332 4.368 -0.036 RESID 712 (P): C 176.876 176.876 176.513 0.363 RESID 712 (P): CA 62.994 62.994 62.580 0.414 RESID 712 (P): CB 31.922 31.922 32.368 -0.446 RESID 713 (V): N 120.328 120.328 117.638 2.690 RESID 713 (V): HA 3.993 3.993 4.301 -0.308 RESID 713 (V): C 176.257 176.257 176.260 -0.003 RESID 713 (V): CA 62.133 62.133 62.654 -0.521 RESID 713 (V): CB 32.615 32.615 32.302 0.313 RESID 713 (V): H 8.157 8.157 7.964 0.193 RESID 714 (S): N 119.503 119.503 120.136 -0.633 RESID 714 (S): HA 4.440 4.440 4.617 -0.177 RESID 714 (S): C 174.619 174.619 174.319 0.300 RESID 714 (S): CA 57.976 57.976 57.319 0.657 RESID 714 (S): CB 63.816 63.816 63.286 0.530 RESID 714 (S): H 8.368 8.368 8.374 -0.006 RESID 715 (T): N 116.281 116.281 122.939 -6.658 RESID 715 (T): HA 4.261 4.261 4.350 -0.089 RESID 715 (T): C 173.559 173.559 174.393 -0.834 RESID 715 (T): CA 61.499 61.499 63.177 -1.678 RESID 715 (T): CB 69.476 69.476 68.893 0.583 RESID 715 (T): H 8.141 8.141 8.460 -0.319 N HA C CA CB H RESID 654 (T): 2.946 0.287 0.502 -1.580 1.758 -0.416 RESID 655 (S): 3.848 0.264 0.792 0.861 0.082 0.340 RESID 656 (D): -1.028 -0.131 0.090 1.046 1.667 0.188 RESID 657 (Y): -0.994 0.119 -1.459 0.195 -0.119 0.470 RESID 658 (R): 5.860 0.285 -2.871 0.201 1.968 0.070 RESID 659 (F): 6.474 0.263 0.348 0.311 3.267 0.641 RESID 660 (E): 7.590 -0.785 -2.593 2.112 -2.144 0.290 RESID 661 (C): 6.578 -0.215 -0.618 -0.008 2.054 -0.188 RESID 662 (I): 7.142 0.160 0.236 0.253 0.942 -0.365 RESID 663 (C): 3.781 -0.199 0.666 0.630 3.354 -0.343 RESID 664 (G): -0.798 ----- -1.051 -0.798 ----- 0.116 RESID 665 (E): -0.109 0.369 0.026 -2.343 1.917 0.282 RESID 666 (L): 5.015 -0.209 2.301 0.936 -3.154 0.605 RESID 667 (D): 1.038 -0.976 0.578 0.496 -0.082 -0.082 RESID 668 (Q): 1.701 -0.640 0.537 1.119 -0.830 -0.004 RESID 669 (I): 2.941 -0.246 -0.278 0.051 -1.117 -0.328 RESID 670 (D): 3.332 0.044 -0.750 -3.122 0.298 -0.041 RESID 671 (R): 1.248 -0.263 1.171 -0.544 -3.380 -0.031 RESID 672 (K): 1.275 -0.267 ----- 2.525 0.340 0.204 RESID 673 (P): ----- -0.127 0.825 1.401 0.072 ----- RESID 674 (R): 5.540 0.416 -0.392 1.077 2.142 0.794 RESID 675 (V): -1.289 0.430 -3.916 -0.778 2.538 0.628 RESID 676 (Q): -0.216 -0.697 -0.737 -2.339 1.880 -0.877 RESID 677 (C): 2.289 -0.742 0.592 1.344 5.323 -0.352 RESID 678 (L): 5.038 -0.193 -1.065 -0.745 0.744 -0.025 RESID 679 (K): 2.349 0.272 -1.053 -0.633 0.284 0.470 RESID 680 (C): 4.329 -0.333 1.256 1.466 3.503 0.575 RESID 681 (H): -4.411 0.206 0.394 0.342 -0.308 -0.945 RESID 682 (L): 2.714 -0.050 1.688 3.429 1.448 0.851 RESID 683 (W): -1.815 0.158 -1.390 0.909 1.180 0.267 RESID 684 (Q): -4.826 -0.698 1.575 0.249 -0.898 0.100 RESID 685 (H): 2.664 0.096 0.317 2.622 -0.075 1.167 RESID 686 (A): -1.688 -0.508 0.113 -0.400 -1.184 -0.203 RESID 687 (K): 0.589 -0.278 3.884 1.674 0.887 0.779 RESID 688 (C): -0.522 -0.754 0.867 3.116 2.632 -0.907 RESID 689 (V): -9.347 0.079 -0.161 -1.571 -2.400 -0.370 RESID 690 (N): -0.803 -0.179 -0.303 -0.365 -0.716 -0.470 RESID 691 (Y): -1.899 -0.186 1.237 -0.021 -1.316 0.617 RESID 692 (D): 4.507 -0.521 0.017 0.434 -2.581 0.090 RESID 693 (E): 4.288 -0.050 -0.797 -1.009 0.217 0.017 RESID 694 (K): 2.735 0.050 -0.387 -1.208 -0.503 -0.155 RESID 695 (N): 2.247 -0.072 -0.473 -0.244 -0.681 0.122 RESID 696 (L): -1.658 -0.319 0.310 -0.368 -0.133 0.430 RESID 697 (K): -0.940 -0.029 -1.049 -1.393 -0.266 0.759 RESID 698 (I): 0.581 -0.137 -1.048 -0.333 0.085 0.087 RESID 699 (K): 3.077 -0.025 ----- -0.282 1.230 0.205 RESID 700 (P): ----- 0.347 -0.507 -0.248 0.844 ----- RESID 701 (F): 7.147 -0.257 -1.071 2.256 -2.044 1.098 RESID 702 (Y): 3.207 0.230 -1.339 -1.715 -0.728 -1.171 RESID 703 (C): 5.373 -0.630 ----- 1.233 1.317 0.762 RESID 704 (P): ----- -0.125 0.883 -0.061 0.372 ----- RESID 705 (H): -1.489 0.016 0.472 -1.495 -0.006 -0.744 RESID 706 (C): 6.158 -0.452 0.060 1.335 3.349 0.395 RESID 707 (L): -2.293 -0.222 -0.095 -1.235 0.592 0.683 RESID 708 (V): 0.321 0.082 -0.376 -0.685 0.942 -0.950 RESID 709 (A): 2.579 0.052 -0.816 -1.213 -0.348 -0.018 RESID 710 (M): 0.662 -0.143 -0.968 -1.377 0.233 0.038 RESID 711 (E): 2.716 -0.145 ----- 0.470 0.544 0.268 RESID 712 (P): ----- -0.036 0.363 0.414 -0.446 ----- RESID 713 (V): 2.690 -0.308 -0.003 -0.521 0.313 0.193 RESID 714 (S): -0.633 -0.177 0.300 0.657 0.530 -0.006 RESID 715 (T): -6.658 -0.089 -0.834 -1.678 0.583 -0.319 DATA CS_STAT_INFO N RMS: 3.762 ppm Count: 59 Average Difference: -1.508 +/- 3.477 ppm DATA CS_STAT_INFO HA RMS: 0.357 ppm Count: 64 Average Difference: 0.119 +/- 0.339 ppm DATA CS_STAT_INFO C RMS: 1.197 ppm Count: 59 Average Difference: 0.112 +/- 1.202 ppm DATA CS_STAT_INFO CA RMS: 1.329 ppm Count: 63 Average Difference: -0.079 +/- 1.337 ppm DATA CS_STAT_INFO CB RMS: 1.692 ppm Count: 62 Average Difference: -0.400 +/- 1.658 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 59 Average Difference: -0.073 +/- 0.535 ppm