For BMRB entry 18115: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.734 2.606 RESID 538 (A): HA 4.107 4.107 3.993 0.114 RESID 538 (A): C 179.658 179.658 178.455 1.203 RESID 538 (A): CA 54.791 54.791 54.564 0.227 RESID 538 (A): CB 18.607 18.607 18.951 -0.344 RESID 538 (A): H 8.781 8.781 8.124 0.657 RESID 539 (K): N 120.439 120.439 117.963 2.476 RESID 539 (K): HA 3.265 3.265 3.554 -0.289 RESID 539 (K): C 177.428 177.428 177.768 -0.340 RESID 539 (K): CA 59.741 59.741 58.871 0.870 RESID 539 (K): CB 32.242 32.242 31.367 0.875 RESID 539 (K): H 8.006 8.006 7.881 0.125 RESID 540 (N): N 117.109 117.109 116.597 0.512 RESID 540 (N): HA 4.381 4.381 4.419 -0.038 RESID 540 (N): C 177.598 177.598 177.437 0.161 RESID 540 (N): CA 55.758 55.758 56.005 -0.247 RESID 540 (N): CB 38.286 38.286 37.685 0.601 RESID 540 (N): H 7.789 7.789 8.223 -0.434 RESID 541 (A): N 122.489 122.489 123.888 -1.399 RESID 541 (A): HA 4.104 4.104 4.150 -0.046 RESID 541 (A): C 180.393 180.393 179.958 0.435 RESID 541 (A): CA 55.036 55.036 55.234 -0.198 RESID 541 (A): CB 18.155 18.155 18.393 -0.238 RESID 541 (A): H 8.209 8.209 8.051 0.158 RESID 542 (L): N 120.603 120.603 119.825 0.778 RESID 542 (L): HA 4.193 4.193 4.101 0.092 RESID 542 (L): C 177.015 177.015 179.113 -2.098 RESID 542 (L): CA 57.955 57.955 58.219 -0.264 RESID 542 (L): CB 41.223 41.223 40.963 0.260 RESID 542 (L): H 7.775 7.775 8.375 -0.600 RESID 543 (E): N 119.550 119.550 119.942 -0.392 RESID 543 (E): HA 3.555 3.555 4.141 -0.586 RESID 543 (E): C 177.949 177.949 179.193 -1.244 RESID 543 (E): CA 60.312 60.312 60.258 0.054 RESID 543 (E): CB 30.425 30.425 29.860 0.565 RESID 543 (E): H 8.418 8.418 8.746 -0.328 RESID 544 (S): N 112.181 112.181 116.496 -4.315 RESID 544 (S): HA 4.192 4.192 4.213 -0.021 RESID 544 (S): C 176.285 176.285 176.691 -0.406 RESID 544 (S): CA 61.890 61.890 62.333 -0.443 RESID 544 (S): CB 63.000 63.000 63.076 -0.076 RESID 544 (S): H 8.313 8.313 8.137 0.176 RESID 545 (Y): N 122.309 122.309 123.226 -0.917 RESID 545 (Y): HA 4.389 4.389 4.141 0.248 RESID 545 (Y): C 177.193 177.193 177.068 0.125 RESID 545 (Y): CA 61.342 61.342 61.227 0.115 RESID 545 (Y): CB 38.887 38.887 38.295 0.592 RESID 545 (Y): H 7.811 7.811 8.402 -0.591 RESID 546 (A): N 120.404 120.404 122.197 -1.793 RESID 546 (A): HA 3.789 3.789 4.187 -0.398 RESID 546 (A): C 179.480 179.480 180.180 -0.700 RESID 546 (A): CA 55.688 55.688 54.893 0.795 RESID 546 (A): CB 17.626 17.626 18.163 -0.537 RESID 546 (A): H 8.456 8.456 8.686 -0.230 RESID 547 (F): N 116.158 116.158 119.042 -2.884 RESID 547 (F): HA 4.145 4.145 4.100 0.045 RESID 547 (F): C 179.133 179.133 178.105 1.028 RESID 547 (F): CA 61.413 61.413 63.003 -1.590 RESID 547 (F): CB 38.280 38.280 38.854 -0.574 RESID 547 (F): H 8.430 8.430 8.995 -0.565 RESID 548 (N): N 120.231 120.231 118.643 1.588 RESID 548 (N): HA 4.419 4.419 4.478 -0.059 RESID 548 (N): C 178.326 178.326 177.919 0.407 RESID 548 (N): CA 55.952 55.952 56.304 -0.352 RESID 548 (N): CB 37.954 37.954 38.145 -0.192 RESID 548 (N): H 8.654 8.654 8.564 0.090 RESID 549 (M): N 121.990 121.990 118.598 3.392 RESID 549 (M): HA 4.278 4.278 4.211 0.067 RESID 549 (M): C 176.929 176.929 178.201 -1.272 RESID 549 (M): CA 57.182 57.182 57.778 -0.596 RESID 549 (M): CB 32.998 32.998 31.808 1.190 RESID 549 (M): H 8.331 8.331 8.428 -0.097 RESID 550 (K): N 119.946 119.946 121.147 -1.201 RESID 550 (K): HA 3.715 3.715 3.902 -0.187 RESID 550 (K): C 177.879 177.879 178.947 -1.068 RESID 550 (K): CA 59.971 59.971 60.144 -0.173 RESID 550 (K): CB 32.810 32.810 32.224 0.586 RESID 550 (K): H 7.731 7.731 8.431 -0.700 RESID 551 (S): N 111.477 111.477 115.627 -4.150 RESID 551 (S): HA 4.093 4.093 4.156 -0.063 RESID 551 (S): C 177.031 177.031 176.619 0.412 RESID 551 (S): CA 61.173 61.173 61.658 -0.485 RESID 551 (S): CB 63.007 63.007 62.865 0.142 RESID 551 (S): H 7.766 7.766 8.434 -0.668 RESID 552 (A): N 123.689 123.689 123.238 0.451 RESID 552 (A): HA 4.083 4.083 4.158 -0.075 RESID 552 (A): C 180.384 180.384 179.607 0.777 RESID 552 (A): CA 55.288 55.288 54.782 0.506 RESID 552 (A): CB 18.165 18.165 18.527 -0.362 RESID 552 (A): H 8.089 8.089 7.770 0.319 RESID 553 (V): N 109.294 109.294 113.673 -4.379 RESID 553 (V): HA 4.016 4.016 3.844 0.172 RESID 553 (V): C 176.352 176.352 177.472 -1.120 RESID 553 (V): CA 63.758 63.758 65.151 -1.393 RESID 553 (V): CB 31.652 31.652 31.900 -0.248 RESID 553 (V): H 7.560 7.560 7.716 -0.156 RESID 554 (E): N 118.414 118.414 117.636 0.778 RESID 554 (E): HA 4.215 4.215 4.194 0.021 RESID 554 (E): C 176.794 176.794 176.382 0.412 RESID 554 (E): CA 56.744 56.744 56.571 0.173 RESID 554 (E): CB 30.159 30.159 29.319 0.840 RESID 554 (E): H 7.389 7.389 7.850 -0.461 RESID 555 (D): N 120.735 120.735 119.676 1.059 RESID 555 (D): HA 4.367 4.367 4.542 -0.175 RESID 555 (D): C 178.171 178.171 177.202 0.969 RESID 555 (D): CA 55.867 55.867 54.086 1.781 RESID 555 (D): CB 42.874 42.874 42.558 0.316 RESID 555 (D): H 7.224 7.224 7.351 -0.127 RESID 556 (E): N 126.927 126.927 123.176 3.751 RESID 556 (E): HA 3.981 3.981 4.093 -0.112 RESID 556 (E): C 178.691 178.691 176.845 1.846 RESID 556 (E): CA 59.144 59.144 57.971 1.173 RESID 556 (E): CB 29.550 29.550 29.551 -0.001 RESID 556 (E): H 9.007 9.007 8.701 0.306 RESID 557 (G): N 108.255 108.255 107.015 1.240 RESID 557 (G): C 175.344 175.344 175.931 -0.587 RESID 557 (G): CA 46.408 46.408 45.404 1.004 RESID 557 (G): H 9.031 9.031 8.339 0.692 RESID 558 (L): N 119.463 119.463 123.097 -3.634 RESID 558 (L): HA 4.346 4.346 4.057 0.289 RESID 558 (L): C 177.893 177.893 177.774 0.119 RESID 558 (L): CA 54.920 54.920 56.773 -1.853 RESID 558 (L): CB 42.386 42.386 42.000 0.386 RESID 558 (L): H 7.606 7.606 9.088 -1.482 RESID 559 (K): N 120.994 120.994 118.220 2.774 RESID 559 (K): HA 4.072 4.072 4.296 -0.224 RESID 559 (K): C 177.830 177.830 177.755 0.075 RESID 559 (K): CA 58.477 58.477 58.072 0.406 RESID 559 (K): CB 32.359 32.359 31.359 1.000 RESID 559 (K): H 7.572 7.572 8.035 -0.463 RESID 560 (G): N 111.895 111.895 105.282 6.613 RESID 560 (G): C 174.451 174.451 175.082 -0.631 RESID 560 (G): CA 45.586 45.586 44.997 0.589 RESID 560 (G): H 8.770 8.770 7.745 1.025 RESID 561 (K): N 118.925 118.925 119.594 -0.669 RESID 561 (K): HA 4.336 4.336 4.462 -0.126 RESID 561 (K): C 175.860 175.860 176.690 -0.830 RESID 561 (K): CA 56.866 56.866 56.985 -0.119 RESID 561 (K): CB 34.201 34.201 33.650 0.551 RESID 561 (K): H 8.116 8.116 7.774 0.342 RESID 562 (I): N 116.463 116.463 119.602 -3.139 RESID 562 (I): HA 4.498 4.498 4.316 0.182 RESID 562 (I): C 174.838 174.838 173.975 0.863 RESID 562 (I): CA 59.388 59.388 59.454 -0.066 RESID 562 (I): CB 40.669 40.669 41.157 -0.488 RESID 562 (I): H 7.430 7.430 7.717 -0.287 RESID 563 (S): N 124.501 124.501 119.873 4.628 RESID 563 (S): HA 4.404 4.404 4.631 -0.227 RESID 563 (S): C 174.870 174.870 175.782 -0.912 RESID 563 (S): CA 57.432 57.432 57.484 -0.053 RESID 563 (S): CB 64.793 64.793 64.393 0.400 RESID 563 (S): H 9.375 9.375 8.456 0.919 RESID 564 (E): N 122.048 122.048 124.574 -2.526 RESID 564 (E): HA 3.900 3.900 3.882 0.018 RESID 564 (E): C 179.396 179.396 178.600 0.796 RESID 564 (E): CA 59.714 59.714 60.141 -0.427 RESID 564 (E): CB 29.218 29.218 29.323 -0.105 RESID 564 (E): H 8.970 8.970 9.068 -0.098 RESID 565 (A): N 120.829 120.829 122.134 -1.305 RESID 565 (A): HA 4.046 4.046 4.062 -0.016 RESID 565 (A): C 180.524 180.524 179.588 0.936 RESID 565 (A): CA 55.038 55.038 55.286 -0.248 RESID 565 (A): CB 18.463 18.463 17.686 0.777 RESID 565 (A): H 8.465 8.465 8.435 0.030 RESID 566 (D): N 121.111 121.111 118.990 2.121 RESID 566 (D): HA 4.439 4.439 4.311 0.128 RESID 566 (D): C 177.738 177.738 178.564 -0.826 RESID 566 (D): CA 57.306 57.306 57.907 -0.601 RESID 566 (D): CB 39.955 39.955 40.458 -0.503 RESID 566 (D): H 7.835 7.835 7.701 0.134 RESID 567 (K): N 121.278 121.278 121.222 0.056 RESID 567 (K): HA 3.593 3.593 3.855 -0.262 RESID 567 (K): C 177.700 177.700 178.942 -1.242 RESID 567 (K): CA 60.553 60.553 59.782 0.771 RESID 567 (K): CB 32.596 32.596 32.399 0.197 RESID 567 (K): H 8.379 8.379 8.219 0.160 RESID 568 (K): N 117.531 117.531 118.473 -0.942 RESID 568 (K): HA 3.839 3.839 3.958 -0.119 RESID 568 (K): C 177.391 177.391 178.876 -1.485 RESID 568 (K): CA 59.407 59.407 59.809 -0.402 RESID 568 (K): CB 32.481 32.481 32.526 -0.045 RESID 568 (K): H 7.846 7.846 8.403 -0.557 RESID 569 (K): N 118.376 118.376 119.600 -1.224 RESID 569 (K): HA 3.999 3.999 4.054 -0.055 RESID 569 (K): C 180.064 180.064 179.045 1.019 RESID 569 (K): CA 59.953 59.953 59.307 0.646 RESID 569 (K): CB 32.854 32.854 32.221 0.633 RESID 569 (K): H 7.647 7.647 8.148 -0.501 RESID 570 (V): N 118.353 118.353 120.964 -2.611 RESID 570 (V): HA 3.474 3.474 3.743 -0.269 RESID 570 (V): C 178.019 178.019 177.374 0.645 RESID 570 (V): CA 66.952 66.952 65.889 1.063 RESID 570 (V): CB 32.533 32.533 32.092 0.441 RESID 570 (V): H 7.638 7.638 7.974 -0.336 RESID 571 (L): N 120.671 120.671 121.464 -0.793 RESID 571 (L): HA 3.790 3.790 3.843 -0.053 RESID 571 (L): C 180.444 180.444 179.022 1.422 RESID 571 (L): CA 58.913 58.913 58.688 0.225 RESID 571 (L): CB 41.208 41.208 41.326 -0.118 RESID 571 (L): H 8.693 8.693 8.045 0.648 RESID 572 (D): N 120.071 120.071 119.031 1.040 RESID 572 (D): HA 4.319 4.319 4.300 0.019 RESID 572 (D): C 179.345 179.345 178.518 0.827 RESID 572 (D): CA 57.283 57.283 57.629 -0.346 RESID 572 (D): CB 39.676 39.676 40.775 -1.099 RESID 572 (D): H 9.265 9.265 8.478 0.787 RESID 573 (K): N 121.858 121.858 120.550 1.308 RESID 573 (K): HA 4.260 4.260 4.098 0.162 RESID 573 (K): C 178.856 178.856 178.648 0.208 RESID 573 (K): CA 57.061 57.061 58.674 -1.613 RESID 573 (K): CB 30.986 30.986 31.776 -0.790 RESID 573 (K): H 7.674 7.674 8.033 -0.359 RESID 574 (C): N 117.635 117.635 118.270 -0.635 RESID 574 (C): HA 3.863 3.863 4.080 -0.217 RESID 574 (C): C 176.479 176.479 176.976 -0.497 RESID 574 (C): CA 65.570 65.570 64.128 1.442 RESID 574 (C): CB 26.680 26.680 26.982 -0.302 RESID 574 (C): H 8.818 8.818 8.707 0.111 RESID 575 (Q): N 118.089 118.089 119.175 -1.086 RESID 575 (Q): HA 3.959 3.959 4.033 -0.074 RESID 575 (Q): C 178.023 178.023 178.281 -0.258 RESID 575 (Q): CA 58.669 58.669 58.724 -0.055 RESID 575 (Q): CB 28.090 28.090 28.116 -0.026 RESID 575 (Q): H 8.203 8.203 8.321 -0.118 RESID 576 (E): N 121.535 121.535 120.822 0.713 RESID 576 (E): HA 3.992 3.992 4.031 -0.039 RESID 576 (E): C 179.586 179.586 178.957 0.629 RESID 576 (E): CA 59.889 59.889 59.933 -0.044 RESID 576 (E): CB 30.013 30.013 29.659 0.354 RESID 576 (E): H 8.074 8.074 8.048 0.026 RESID 577 (V): N 120.038 120.038 120.124 -0.086 RESID 577 (V): HA 3.711 3.711 3.831 -0.120 RESID 577 (V): C 177.102 177.102 177.970 -0.868 RESID 577 (V): CA 67.120 67.120 65.706 1.414 RESID 577 (V): CB 31.532 31.532 31.978 -0.446 RESID 577 (V): H 8.144 8.144 8.056 0.088 RESID 578 (I): N 122.306 122.306 120.663 1.643 RESID 578 (I): HA 3.697 3.697 3.770 -0.073 RESID 578 (I): C 178.491 178.491 178.099 0.392 RESID 578 (I): CA 65.618 65.618 66.275 -0.657 RESID 578 (I): CB 37.687 37.687 37.746 -0.059 RESID 578 (I): H 8.504 8.504 8.608 -0.104 RESID 579 (S): N 115.928 115.928 115.114 0.814 RESID 579 (S): HA 4.265 4.265 4.305 -0.040 RESID 579 (S): C 177.129 177.129 175.958 1.171 RESID 579 (S): CA 62.208 62.208 60.832 1.376 RESID 579 (S): CB 62.906 62.906 62.981 -0.075 RESID 579 (S): H 8.562 8.562 8.336 0.226 RESID 580 (W): N 124.917 124.917 123.384 1.533 RESID 580 (W): HA 4.041 4.041 4.501 -0.460 RESID 580 (W): C 179.278 179.278 177.653 1.625 RESID 580 (W): CA 62.505 62.505 60.630 1.875 RESID 580 (W): CB 28.518 28.518 29.822 -1.304 RESID 580 (W): H 8.406 8.406 7.762 0.644 RESID 581 (L): N 122.211 122.211 119.905 2.306 RESID 581 (L): HA 3.656 3.656 3.759 -0.103 RESID 581 (L): C 179.119 179.119 178.254 0.865 RESID 581 (L): CA 58.434 58.434 58.080 0.354 RESID 581 (L): CB 42.539 42.539 41.822 0.718 RESID 581 (L): H 9.012 9.012 8.731 0.281 RESID 582 (D): N 117.724 117.724 115.929 1.795 RESID 582 (D): HA 4.278 4.278 4.365 -0.087 RESID 582 (D): C 177.154 177.154 177.212 -0.058 RESID 582 (D): CA 56.794 56.794 56.605 0.189 RESID 582 (D): CB 41.189 41.189 41.252 -0.063 RESID 582 (D): H 7.665 7.665 7.837 -0.172 RESID 583 (A): N 118.604 118.604 119.627 -1.023 RESID 583 (A): HA 4.288 4.288 4.263 0.025 RESID 583 (A): C 177.776 177.776 177.662 0.114 RESID 583 (A): CA 52.353 52.353 53.208 -0.855 RESID 583 (A): CB 19.893 19.893 19.840 0.053 RESID 583 (A): H 7.129 7.129 7.182 -0.053 RESID 584 (N): N 118.883 118.883 117.026 1.857 RESID 584 (N): HA 4.671 4.671 4.839 -0.168 RESID 584 (N): C 174.761 174.761 175.482 -0.721 RESID 584 (N): CA 52.848 52.848 52.160 0.688 RESID 584 (N): CB 37.968 37.968 38.368 -0.400 RESID 584 (N): H 7.284 7.284 7.877 -0.593 RESID 585 (T): N 112.258 112.258 113.707 -1.449 RESID 585 (T): HA 3.967 3.967 4.236 -0.269 RESID 585 (T): C 175.787 175.787 175.381 0.406 RESID 585 (T): CA 65.175 65.175 64.180 0.995 RESID 585 (T): CB 69.336 69.336 68.769 0.567 RESID 585 (T): H 7.615 7.615 8.293 -0.678 RESID 586 (L): N 120.550 120.550 119.418 1.132 RESID 586 (L): HA 4.543 4.543 4.536 0.007 RESID 586 (L): C 176.635 176.635 176.973 -0.338 RESID 586 (L): CA 53.961 53.961 53.820 0.141 RESID 586 (L): CB 41.072 41.072 40.495 0.577 RESID 586 (L): H 8.254 8.254 7.718 0.536 RESID 587 (A): N 123.048 123.048 122.285 0.763 RESID 587 (A): HA 4.076 4.076 4.111 -0.035 RESID 587 (A): C 176.356 176.356 177.226 -0.870 RESID 587 (A): CA 52.596 52.596 52.290 0.306 RESID 587 (A): CB 19.431 19.431 19.641 -0.210 RESID 587 (A): H 7.124 7.124 7.146 -0.022 RESID 588 (E): N 118.471 118.471 120.055 -1.584 RESID 588 (E): HA 4.360 4.360 4.367 -0.007 RESID 588 (E): C 177.945 177.945 178.192 -0.247 RESID 588 (E): CA 55.737 55.737 56.338 -0.601 RESID 588 (E): CB 31.199 31.199 30.654 0.545 RESID 588 (E): H 8.429 8.429 8.434 -0.005 RESID 589 (K): N 121.635 121.635 121.809 -0.174 RESID 589 (K): HA 4.150 4.150 4.171 -0.021 RESID 589 (K): C 178.445 178.445 177.999 0.446 RESID 589 (K): CA 60.707 60.707 60.208 0.499 RESID 589 (K): CB 32.790 32.790 32.145 0.645 RESID 589 (K): H 8.763 8.763 8.734 0.029 RESID 590 (D): N 116.537 116.537 118.992 -2.455 RESID 590 (D): HA 4.320 4.320 4.511 -0.191 RESID 590 (D): C 178.649 178.649 178.714 -0.065 RESID 590 (D): CA 57.012 57.012 57.691 -0.679 RESID 590 (D): CB 40.089 40.089 40.165 -0.076 RESID 590 (D): H 8.814 8.814 8.790 0.024 RESID 591 (E): N 119.611 119.611 120.599 -0.988 RESID 591 (E): HA 4.065 4.065 4.093 -0.028 RESID 591 (E): C 179.582 179.582 178.777 0.805 RESID 591 (E): CA 59.513 59.513 59.133 0.380 RESID 591 (E): CB 29.813 29.813 29.115 0.698 RESID 591 (E): H 7.785 7.785 7.902 -0.117 RESID 592 (F): N 117.509 117.509 118.016 -0.507 RESID 592 (F): HA 4.225 4.225 4.378 -0.153 RESID 592 (F): C 178.436 178.436 178.146 0.290 RESID 592 (F): CA 61.611 61.611 62.051 -0.440 RESID 592 (F): CB 38.834 38.834 38.821 0.013 RESID 592 (F): H 7.443 7.443 7.562 -0.119 RESID 593 (E): N 118.501 118.501 119.782 -1.281 RESID 593 (E): HA 4.134 4.134 4.012 0.122 RESID 593 (E): C 178.855 178.855 179.262 -0.407 RESID 593 (E): CA 58.984 58.984 59.794 -0.810 RESID 593 (E): CB 29.067 29.067 29.056 0.011 RESID 593 (E): H 7.952 7.952 8.703 -0.751 RESID 594 (H): N 118.563 118.563 118.830 -0.267 RESID 594 (H): HA 4.213 4.213 4.340 -0.127 RESID 594 (H): C 177.856 177.856 177.333 0.523 RESID 594 (H): CA 59.268 59.268 59.488 -0.220 RESID 594 (H): CB 29.037 29.037 30.373 -1.336 RESID 594 (H): H 8.126 8.126 8.439 -0.313 RESID 595 (K): N 119.034 119.034 120.563 -1.529 RESID 595 (K): HA 3.694 3.694 4.024 -0.330 RESID 595 (K): C 178.057 178.057 178.855 -0.798 RESID 595 (K): CA 57.147 57.147 58.213 -1.066 RESID 595 (K): CB 30.777 30.777 31.765 -0.988 RESID 595 (K): H 7.733 7.733 7.882 -0.149 RESID 596 (R): N 120.071 120.071 119.561 0.510 RESID 596 (R): HA 3.648 3.648 3.708 -0.060 RESID 596 (R): C 177.921 177.921 178.001 -0.080 RESID 596 (R): CA 60.178 60.178 60.003 0.175 RESID 596 (R): CB 29.805 29.805 30.083 -0.278 RESID 596 (R): H 8.167 8.167 8.530 -0.363 RESID 597 (K): N 118.731 118.731 118.503 0.228 RESID 597 (K): HA 3.886 3.886 4.104 -0.218 RESID 597 (K): C 178.963 178.963 179.478 -0.515 RESID 597 (K): CA 59.237 59.237 58.492 0.744 RESID 597 (K): CB 31.899 31.899 31.505 0.394 RESID 597 (K): H 7.948 7.948 7.602 0.346 RESID 598 (E): N 118.881 118.881 119.923 -1.042 RESID 598 (E): HA 3.876 3.876 3.841 0.035 RESID 598 (E): C 179.408 179.408 178.989 0.419 RESID 598 (E): CA 59.385 59.385 59.076 0.309 RESID 598 (E): CB 30.403 30.403 29.416 0.987 RESID 598 (E): H 7.794 7.794 7.825 -0.031 RESID 599 (L): N 119.904 119.904 120.410 -0.506 RESID 599 (L): HA 4.070 4.070 3.917 0.153 RESID 599 (L): C 178.814 178.814 179.206 -0.392 RESID 599 (L): CA 57.996 57.996 57.878 0.118 RESID 599 (L): CB 42.020 42.020 41.311 0.709 RESID 599 (L): H 7.800 7.800 8.272 -0.472 RESID 600 (E): N 122.446 122.446 120.256 2.190 RESID 600 (E): HA 4.166 4.166 4.013 0.153 RESID 600 (E): C 178.550 178.550 179.115 -0.565 RESID 600 (E): CA 59.731 59.731 59.627 0.104 RESID 600 (E): CB 30.269 30.269 29.429 0.840 RESID 600 (E): H 8.948 8.948 8.585 0.363 RESID 601 (Q): N 116.068 116.068 117.187 -1.119 RESID 601 (Q): HA 3.951 3.951 4.030 -0.079 RESID 601 (Q): C 178.277 178.277 177.899 0.378 RESID 601 (Q): CA 58.526 58.526 58.209 0.317 RESID 601 (Q): CB 28.622 28.622 28.723 -0.101 RESID 601 (Q): H 8.109 8.109 7.829 0.280 RESID 602 (V): N 116.121 116.121 117.926 -1.805 RESID 602 (V): HA 3.805 3.805 3.961 -0.156 RESID 602 (V): C 177.423 177.423 177.193 0.230 RESID 602 (V): CA 65.105 65.105 64.459 0.646 RESID 602 (V): CB 33.177 33.177 32.240 0.937 RESID 602 (V): H 7.171 7.171 7.602 -0.431 RESID 603 (C): N 114.504 114.504 115.443 -0.939 RESID 603 (C): HA 3.998 3.998 4.345 -0.347 RESID 603 (C): C 176.503 176.503 176.528 -0.025 RESID 603 (C): CA 63.325 63.325 60.018 3.307 RESID 603 (C): CB 28.665 28.665 27.352 1.313 RESID 603 (C): H 8.138 8.138 8.162 -0.024 RESID 604 (N): N 119.915 119.915 122.061 -2.146 RESID 604 (N): HA 4.574 4.574 4.539 0.035 RESID 604 (N): CA 57.815 57.815 57.477 0.338 RESID 604 (N): CB 35.815 35.815 36.541 -0.727 RESID 604 (N): H 9.045 9.045 8.815 0.230 RESID 605 (P): HA 4.271 4.271 4.287 -0.016 RESID 605 (P): C 177.471 177.471 176.805 0.666 RESID 605 (P): CA 65.670 65.670 65.202 0.468 RESID 605 (P): CB 31.588 31.588 31.525 0.063 RESID 606 (I): N 115.752 115.752 113.467 2.285 RESID 606 (I): HA 3.818 3.818 4.072 -0.254 RESID 606 (I): C 177.032 177.032 177.491 -0.459 RESID 606 (I): CA 63.318 63.318 63.251 0.067 RESID 606 (I): CB 39.624 39.624 38.679 0.945 RESID 606 (I): H 6.851 6.851 7.401 -0.550 RESID 607 (I): N 116.042 116.042 122.319 -6.277 RESID 607 (I): HA 4.006 4.006 3.809 0.197 RESID 607 (I): C 177.236 177.236 178.027 -0.791 RESID 607 (I): CA 61.726 61.726 63.676 -1.950 RESID 607 (I): CB 38.302 38.302 37.823 0.479 RESID 607 (I): H 8.032 8.032 8.793 -0.761 RESID 608 (S): N 115.855 115.855 116.278 -0.423 RESID 608 (S): HA 4.277 4.277 4.301 -0.024 RESID 608 (S): C 175.111 175.111 175.880 -0.769 RESID 608 (S): CA 60.134 60.134 60.949 -0.815 RESID 608 (S): CB 63.480 63.480 62.844 0.636 RESID 608 (S): H 8.001 8.001 8.534 -0.533 RESID 609 (G): N 109.991 109.991 109.522 0.469 RESID 609 (G): C 173.508 173.508 173.328 0.180 RESID 609 (G): CA 45.315 45.315 44.962 0.353 RESID 609 (G): H 7.924 7.924 7.612 0.312 N HA C CA CB H RESID 539 (K): 2.476 -0.289 -0.340 0.870 0.875 0.125 RESID 540 (N): 0.512 -0.038 0.161 -0.247 0.601 -0.434 RESID 541 (A): -1.399 -0.046 0.435 -0.198 -0.238 0.158 RESID 542 (L): 0.778 0.092 -2.098 -0.264 0.260 -0.600 RESID 543 (E): -0.392 -0.586 -1.244 0.054 0.565 -0.328 RESID 544 (S): -4.315 -0.021 -0.406 -0.443 -0.076 0.176 RESID 545 (Y): -0.917 0.248 0.125 0.115 0.592 -0.591 RESID 546 (A): -1.793 -0.398 -0.700 0.795 -0.537 -0.230 RESID 547 (F): -2.884 0.045 1.028 -1.590 -0.574 -0.565 RESID 548 (N): 1.588 -0.059 0.407 -0.352 -0.192 0.090 RESID 549 (M): 3.392 0.067 -1.272 -0.596 1.190 -0.097 RESID 550 (K): -1.201 -0.187 -1.068 -0.173 0.586 -0.700 RESID 551 (S): -4.150 -0.063 0.412 -0.485 0.142 -0.668 RESID 552 (A): 0.451 -0.075 0.777 0.506 -0.362 0.319 RESID 553 (V): -4.379 0.172 -1.120 -1.393 -0.248 -0.156 RESID 554 (E): 0.778 0.021 0.412 0.173 0.840 -0.461 RESID 555 (D): 1.059 -0.175 0.969 1.781 0.316 -0.127 RESID 556 (E): 3.751 -0.112 1.846 1.173 -0.001 0.306 RESID 557 (G): 1.240 ----- -0.587 1.004 ----- 0.692 RESID 558 (L): -3.634 0.289 0.119 -1.853 0.386 -1.482 RESID 559 (K): 2.774 -0.224 0.075 0.406 1.000 -0.463 RESID 560 (G): 6.613 ----- -0.631 0.589 ----- 1.025 RESID 561 (K): -0.669 -0.126 -0.830 -0.119 0.551 0.342 RESID 562 (I): -3.139 0.182 0.863 -0.066 -0.488 -0.287 RESID 563 (S): 4.628 -0.227 -0.912 -0.053 0.400 0.919 RESID 564 (E): -2.526 0.018 0.796 -0.427 -0.105 -0.098 RESID 565 (A): -1.305 -0.016 0.936 -0.248 0.777 0.030 RESID 566 (D): 2.121 0.128 -0.826 -0.601 -0.503 0.134 RESID 567 (K): 0.056 -0.262 -1.242 0.771 0.197 0.160 RESID 568 (K): -0.942 -0.119 -1.485 -0.402 -0.045 -0.557 RESID 569 (K): -1.224 -0.055 1.019 0.646 0.633 -0.501 RESID 570 (V): -2.611 -0.269 0.645 1.063 0.441 -0.336 RESID 571 (L): -0.793 -0.053 1.422 0.225 -0.118 0.648 RESID 572 (D): 1.040 0.019 0.827 -0.346 -1.099 0.787 RESID 573 (K): 1.308 0.162 0.208 -1.613 -0.790 -0.359 RESID 574 (C): -0.635 -0.217 -0.497 1.442 -0.302 0.111 RESID 575 (Q): -1.086 -0.074 -0.258 -0.055 -0.026 -0.118 RESID 576 (E): 0.713 -0.039 0.629 -0.044 0.354 0.026 RESID 577 (V): -0.086 -0.120 -0.868 1.414 -0.446 0.088 RESID 578 (I): 1.643 -0.073 0.392 -0.657 -0.059 -0.104 RESID 579 (S): 0.814 -0.040 1.171 1.376 -0.075 0.226 RESID 580 (W): 1.533 -0.460 1.625 1.875 -1.304 0.644 RESID 581 (L): 2.306 -0.103 0.865 0.354 0.718 0.281 RESID 582 (D): 1.795 -0.087 -0.058 0.189 -0.063 -0.172 RESID 583 (A): -1.023 0.025 0.114 -0.855 0.053 -0.053 RESID 584 (N): 1.857 -0.168 -0.721 0.688 -0.400 -0.593 RESID 585 (T): -1.449 -0.269 0.406 0.995 0.567 -0.678 RESID 586 (L): 1.132 0.007 -0.338 0.141 0.577 0.536 RESID 587 (A): 0.763 -0.035 -0.870 0.306 -0.210 -0.022 RESID 588 (E): -1.584 -0.007 -0.247 -0.601 0.545 -0.005 RESID 589 (K): -0.174 -0.021 0.446 0.499 0.645 0.029 RESID 590 (D): -2.455 -0.191 -0.065 -0.679 -0.076 0.024 RESID 591 (E): -0.988 -0.028 0.805 0.380 0.698 -0.117 RESID 592 (F): -0.507 -0.153 0.290 -0.440 0.013 -0.119 RESID 593 (E): -1.281 0.122 -0.407 -0.810 0.011 -0.751 RESID 594 (H): -0.267 -0.127 0.523 -0.220 -1.336 -0.313 RESID 595 (K): -1.529 -0.330 -0.798 -1.066 -0.988 -0.149 RESID 596 (R): 0.510 -0.060 -0.080 0.175 -0.278 -0.363 RESID 597 (K): 0.228 -0.218 -0.515 0.744 0.394 0.346 RESID 598 (E): -1.042 0.035 0.419 0.309 0.987 -0.031 RESID 599 (L): -0.506 0.153 -0.392 0.118 0.709 -0.472 RESID 600 (E): 2.190 0.153 -0.565 0.104 0.840 0.363 RESID 601 (Q): -1.119 -0.079 0.378 0.317 -0.101 0.280 RESID 602 (V): -1.805 -0.156 0.230 0.646 0.937 -0.431 RESID 603 (C): -0.939 -0.347 -0.025 3.307 1.313 -0.024 RESID 604 (N): -2.146 0.035 ----- 0.338 -0.727 0.230 RESID 605 (P): ----- -0.016 0.666 0.468 0.063 ----- RESID 606 (I): 2.285 -0.254 -0.459 0.067 0.945 -0.550 RESID 607 (I): -6.277 0.197 -0.791 -1.950 0.479 -0.761 RESID 608 (S): -0.423 -0.024 -0.769 -0.815 0.636 -0.533 RESID 609 (G): 0.469 ----- 0.180 0.353 ----- 0.312 DATA CS_STAT_INFO N RMS: 2.182 ppm Count: 71 Average Difference: 0.143 +/- 2.193 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 75 Average Difference: 0.084 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 71 Average Difference: -0.005 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.876 ppm Count: 72 Average Difference: -0.102 +/- 0.876 ppm DATA CS_STAT_INFO CB RMS: 0.605 ppm Count: 69 Average Difference: -0.141 +/- 0.592 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 71 Average Difference: 0.075 +/- 0.453 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 126.821 0.519 RESID 538 (A): HA 4.107 4.107 4.082 0.025 RESID 538 (A): C 179.658 179.658 178.503 1.155 RESID 538 (A): CA 54.791 54.791 54.330 0.461 RESID 538 (A): CB 18.607 18.607 18.722 -0.115 RESID 538 (A): H 8.781 8.781 8.502 0.279 RESID 539 (K): N 120.439 120.439 118.533 1.906 RESID 539 (K): HA 3.265 3.265 3.700 -0.435 RESID 539 (K): C 177.428 177.428 177.533 -0.105 RESID 539 (K): CA 59.741 59.741 58.860 0.881 RESID 539 (K): CB 32.242 32.242 31.431 0.811 RESID 539 (K): H 8.006 8.006 7.745 0.261 RESID 540 (N): N 117.109 117.109 116.792 0.317 RESID 540 (N): HA 4.381 4.381 4.437 -0.056 RESID 540 (N): C 177.598 177.598 177.661 -0.063 RESID 540 (N): CA 55.758 55.758 55.984 -0.226 RESID 540 (N): CB 38.286 38.286 37.576 0.710 RESID 540 (N): H 7.789 7.789 8.234 -0.445 RESID 541 (A): N 122.489 122.489 123.144 -0.655 RESID 541 (A): HA 4.104 4.104 4.073 0.031 RESID 541 (A): C 180.393 180.393 179.310 1.083 RESID 541 (A): CA 55.036 55.036 55.206 -0.170 RESID 541 (A): CB 18.155 18.155 18.659 -0.504 RESID 541 (A): H 8.209 8.209 8.123 0.086 RESID 542 (L): N 120.603 120.603 119.964 0.639 RESID 542 (L): HA 4.193 4.193 4.083 0.110 RESID 542 (L): C 177.015 177.015 179.144 -2.129 RESID 542 (L): CA 57.955 57.955 58.215 -0.260 RESID 542 (L): CB 41.223 41.223 40.856 0.367 RESID 542 (L): H 7.775 7.775 8.560 -0.785 RESID 543 (E): N 119.550 119.550 119.534 0.016 RESID 543 (E): HA 3.555 3.555 4.141 -0.586 RESID 543 (E): C 177.949 177.949 179.173 -1.224 RESID 543 (E): CA 60.312 60.312 60.087 0.225 RESID 543 (E): CB 30.425 30.425 29.704 0.721 RESID 543 (E): H 8.418 8.418 8.868 -0.450 RESID 544 (S): N 112.181 112.181 115.953 -3.772 RESID 544 (S): HA 4.192 4.192 4.234 -0.042 RESID 544 (S): C 176.285 176.285 176.726 -0.441 RESID 544 (S): CA 61.890 61.890 61.720 0.170 RESID 544 (S): CB 63.000 63.000 63.122 -0.122 RESID 544 (S): H 8.313 8.313 7.876 0.437 RESID 545 (Y): N 122.309 122.309 123.045 -0.736 RESID 545 (Y): HA 4.389 4.389 4.157 0.232 RESID 545 (Y): C 177.193 177.193 177.169 0.024 RESID 545 (Y): CA 61.342 61.342 61.270 0.072 RESID 545 (Y): CB 38.887 38.887 38.338 0.549 RESID 545 (Y): H 7.811 7.811 8.479 -0.668 RESID 546 (A): N 120.404 120.404 122.102 -1.698 RESID 546 (A): HA 3.789 3.789 4.193 -0.404 RESID 546 (A): C 179.480 179.480 180.130 -0.650 RESID 546 (A): CA 55.688 55.688 54.897 0.791 RESID 546 (A): CB 17.626 17.626 18.194 -0.568 RESID 546 (A): H 8.456 8.456 8.775 -0.319 RESID 547 (F): N 116.158 116.158 118.947 -2.789 RESID 547 (F): HA 4.145 4.145 4.111 0.034 RESID 547 (F): C 179.133 179.133 177.858 1.275 RESID 547 (F): CA 61.413 61.413 62.657 -1.244 RESID 547 (F): CB 38.280 38.280 38.742 -0.462 RESID 547 (F): H 8.430 8.430 8.938 -0.508 RESID 548 (N): N 120.231 120.231 117.720 2.511 RESID 548 (N): HA 4.419 4.419 4.422 -0.003 RESID 548 (N): C 178.326 178.326 177.647 0.679 RESID 548 (N): CA 55.952 55.952 56.289 -0.337 RESID 548 (N): CB 37.954 37.954 38.162 -0.208 RESID 548 (N): H 8.654 8.654 8.585 0.069 RESID 549 (M): N 121.990 121.990 118.554 3.436 RESID 549 (M): HA 4.278 4.278 4.225 0.053 RESID 549 (M): C 176.929 176.929 178.225 -1.296 RESID 549 (M): CA 57.182 57.182 57.667 -0.485 RESID 549 (M): CB 32.998 32.998 31.821 1.177 RESID 549 (M): H 8.331 8.331 8.274 0.057 RESID 550 (K): N 119.946 119.946 120.844 -0.898 RESID 550 (K): HA 3.715 3.715 3.890 -0.175 RESID 550 (K): C 177.879 177.879 179.007 -1.128 RESID 550 (K): CA 59.971 59.971 60.127 -0.156 RESID 550 (K): CB 32.810 32.810 32.129 0.681 RESID 550 (K): H 7.731 7.731 8.381 -0.650 RESID 551 (S): N 111.477 111.477 114.865 -3.388 RESID 551 (S): HA 4.093 4.093 4.209 -0.116 RESID 551 (S): C 177.031 177.031 176.274 0.757 RESID 551 (S): CA 61.173 61.173 60.950 0.223 RESID 551 (S): CB 63.007 63.007 63.009 -0.002 RESID 551 (S): H 7.766 7.766 8.351 -0.585 RESID 552 (A): N 123.689 123.689 122.675 1.014 RESID 552 (A): HA 4.083 4.083 4.138 -0.055 RESID 552 (A): C 180.384 180.384 179.966 0.418 RESID 552 (A): CA 55.288 55.288 54.778 0.510 RESID 552 (A): CB 18.165 18.165 18.533 -0.368 RESID 552 (A): H 8.089 8.089 7.828 0.261 RESID 553 (V): N 109.294 109.294 113.606 -4.312 RESID 553 (V): HA 4.016 4.016 3.842 0.174 RESID 553 (V): C 176.352 176.352 177.480 -1.128 RESID 553 (V): CA 63.758 63.758 65.226 -1.468 RESID 553 (V): CB 31.652 31.652 31.912 -0.260 RESID 553 (V): H 7.560 7.560 7.604 -0.044 RESID 554 (E): N 118.414 118.414 117.981 0.433 RESID 554 (E): HA 4.215 4.215 4.243 -0.028 RESID 554 (E): C 176.794 176.794 176.538 0.256 RESID 554 (E): CA 56.744 56.744 56.259 0.485 RESID 554 (E): CB 30.159 30.159 29.272 0.887 RESID 554 (E): H 7.389 7.389 7.695 -0.306 RESID 555 (D): N 120.735 120.735 120.121 0.614 RESID 555 (D): HA 4.367 4.367 4.495 -0.128 RESID 555 (D): C 178.171 178.171 176.907 1.264 RESID 555 (D): CA 55.867 55.867 54.514 1.353 RESID 555 (D): CB 42.874 42.874 42.355 0.519 RESID 555 (D): H 7.224 7.224 7.287 -0.063 RESID 556 (E): N 126.927 126.927 123.079 3.848 RESID 556 (E): HA 3.981 3.981 4.110 -0.129 RESID 556 (E): C 178.691 178.691 176.484 2.207 RESID 556 (E): CA 59.144 59.144 57.742 1.402 RESID 556 (E): CB 29.550 29.550 29.270 0.280 RESID 556 (E): H 9.007 9.007 8.790 0.217 RESID 557 (G): N 108.255 108.255 106.516 1.739 RESID 557 (G): C 175.344 175.344 175.098 0.246 RESID 557 (G): CA 46.408 46.408 45.229 1.179 RESID 557 (G): H 9.031 9.031 8.309 0.722 RESID 558 (L): N 119.463 119.463 121.741 -2.278 RESID 558 (L): HA 4.346 4.346 4.349 -0.003 RESID 558 (L): C 177.893 177.893 176.341 1.552 RESID 558 (L): CA 54.920 54.920 54.848 0.072 RESID 558 (L): CB 42.386 42.386 42.092 0.294 RESID 558 (L): H 7.606 7.606 8.359 -0.753 RESID 559 (K): N 120.994 120.994 119.836 1.158 RESID 559 (K): HA 4.072 4.072 4.191 -0.119 RESID 559 (K): C 177.830 177.830 177.538 0.292 RESID 559 (K): CA 58.477 58.477 57.023 1.454 RESID 559 (K): CB 32.359 32.359 31.291 1.068 RESID 559 (K): H 7.572 7.572 7.318 0.254 RESID 560 (G): N 111.895 111.895 113.619 -1.724 RESID 560 (G): C 174.451 174.451 175.283 -0.832 RESID 560 (G): CA 45.586 45.586 45.740 -0.154 RESID 560 (G): H 8.770 8.770 8.716 0.054 RESID 561 (K): N 118.925 118.925 119.967 -1.042 RESID 561 (K): HA 4.336 4.336 4.267 0.069 RESID 561 (K): C 175.860 175.860 176.902 -1.042 RESID 561 (K): CA 56.866 56.866 57.685 -0.819 RESID 561 (K): CB 34.201 34.201 33.247 0.954 RESID 561 (K): H 8.116 8.116 7.797 0.319 RESID 562 (I): N 116.463 116.463 118.455 -1.992 RESID 562 (I): HA 4.498 4.498 4.309 0.189 RESID 562 (I): C 174.838 174.838 173.996 0.842 RESID 562 (I): CA 59.388 59.388 59.398 -0.010 RESID 562 (I): CB 40.669 40.669 41.197 -0.528 RESID 562 (I): H 7.430 7.430 7.409 0.021 RESID 563 (S): N 124.501 124.501 119.228 5.273 RESID 563 (S): HA 4.404 4.404 4.498 -0.094 RESID 563 (S): C 174.870 174.870 175.890 -1.020 RESID 563 (S): CA 57.432 57.432 57.002 0.430 RESID 563 (S): CB 64.793 64.793 64.566 0.227 RESID 563 (S): H 9.375 9.375 8.490 0.885 RESID 564 (E): N 122.048 122.048 124.772 -2.724 RESID 564 (E): HA 3.900 3.900 3.979 -0.079 RESID 564 (E): C 179.396 179.396 178.385 1.011 RESID 564 (E): CA 59.714 59.714 59.859 -0.145 RESID 564 (E): CB 29.218 29.218 29.323 -0.105 RESID 564 (E): H 8.970 8.970 9.057 -0.087 RESID 565 (A): N 120.829 120.829 121.474 -0.645 RESID 565 (A): HA 4.046 4.046 4.001 0.045 RESID 565 (A): C 180.524 180.524 179.563 0.961 RESID 565 (A): CA 55.038 55.038 55.471 -0.433 RESID 565 (A): CB 18.463 18.463 18.202 0.261 RESID 565 (A): H 8.465 8.465 8.296 0.169 RESID 566 (D): N 121.111 121.111 119.061 2.050 RESID 566 (D): HA 4.439 4.439 4.295 0.144 RESID 566 (D): C 177.738 177.738 178.530 -0.792 RESID 566 (D): CA 57.306 57.306 58.446 -1.140 RESID 566 (D): CB 39.955 39.955 40.400 -0.445 RESID 566 (D): H 7.835 7.835 7.810 0.025 RESID 567 (K): N 121.278 121.278 121.178 0.100 RESID 567 (K): HA 3.593 3.593 3.825 -0.232 RESID 567 (K): C 177.700 177.700 178.720 -1.020 RESID 567 (K): CA 60.553 60.553 59.685 0.868 RESID 567 (K): CB 32.596 32.596 32.442 0.154 RESID 567 (K): H 8.379 8.379 8.104 0.275 RESID 568 (K): N 117.531 117.531 118.413 -0.882 RESID 568 (K): HA 3.839 3.839 3.949 -0.110 RESID 568 (K): C 177.391 177.391 178.898 -1.507 RESID 568 (K): CA 59.407 59.407 59.771 -0.364 RESID 568 (K): CB 32.481 32.481 32.485 -0.004 RESID 568 (K): H 7.846 7.846 8.589 -0.743 RESID 569 (K): N 118.376 118.376 119.715 -1.339 RESID 569 (K): HA 3.999 3.999 4.053 -0.054 RESID 569 (K): C 180.064 180.064 179.004 1.060 RESID 569 (K): CA 59.953 59.953 59.295 0.658 RESID 569 (K): CB 32.854 32.854 32.195 0.659 RESID 569 (K): H 7.647 7.647 8.054 -0.407 RESID 570 (V): N 118.353 118.353 120.991 -2.638 RESID 570 (V): HA 3.474 3.474 3.752 -0.278 RESID 570 (V): C 178.019 178.019 177.394 0.625 RESID 570 (V): CA 66.952 66.952 65.928 1.024 RESID 570 (V): CB 32.533 32.533 32.116 0.417 RESID 570 (V): H 7.638 7.638 7.888 -0.250 RESID 571 (L): N 120.671 120.671 121.327 -0.656 RESID 571 (L): HA 3.790 3.790 3.840 -0.050 RESID 571 (L): C 180.444 180.444 179.007 1.437 RESID 571 (L): CA 58.913 58.913 58.772 0.141 RESID 571 (L): CB 41.208 41.208 41.361 -0.153 RESID 571 (L): H 8.693 8.693 8.325 0.368 RESID 572 (D): N 120.071 120.071 119.194 0.877 RESID 572 (D): HA 4.319 4.319 4.284 0.035 RESID 572 (D): C 179.345 179.345 178.494 0.851 RESID 572 (D): CA 57.283 57.283 57.886 -0.603 RESID 572 (D): CB 39.676 39.676 40.890 -1.214 RESID 572 (D): H 9.265 9.265 8.520 0.745 RESID 573 (K): N 121.858 121.858 120.453 1.405 RESID 573 (K): HA 4.260 4.260 4.123 0.137 RESID 573 (K): C 178.856 178.856 178.824 0.032 RESID 573 (K): CA 57.061 57.061 58.676 -1.615 RESID 573 (K): CB 30.986 30.986 31.824 -0.838 RESID 573 (K): H 7.674 7.674 7.992 -0.318 RESID 574 (C): N 117.635 117.635 118.571 -0.936 RESID 574 (C): HA 3.863 3.863 4.056 -0.193 RESID 574 (C): C 176.479 176.479 177.016 -0.537 RESID 574 (C): CA 65.570 65.570 64.473 1.097 RESID 574 (C): CB 26.680 26.680 27.101 -0.421 RESID 574 (C): H 8.818 8.818 8.772 0.046 RESID 575 (Q): N 118.089 118.089 119.072 -0.983 RESID 575 (Q): HA 3.959 3.959 3.964 -0.005 RESID 575 (Q): C 178.023 178.023 178.296 -0.273 RESID 575 (Q): CA 58.669 58.669 59.237 -0.568 RESID 575 (Q): CB 28.090 28.090 28.151 -0.061 RESID 575 (Q): H 8.203 8.203 8.457 -0.254 RESID 576 (E): N 121.535 121.535 120.395 1.140 RESID 576 (E): HA 3.992 3.992 4.080 -0.088 RESID 576 (E): C 179.586 179.586 179.297 0.289 RESID 576 (E): CA 59.889 59.889 59.595 0.294 RESID 576 (E): CB 30.013 30.013 29.629 0.384 RESID 576 (E): H 8.074 8.074 7.999 0.075 RESID 577 (V): N 120.038 120.038 119.944 0.094 RESID 577 (V): HA 3.711 3.711 3.811 -0.100 RESID 577 (V): C 177.102 177.102 177.593 -0.491 RESID 577 (V): CA 67.120 67.120 65.751 1.369 RESID 577 (V): CB 31.532 31.532 31.932 -0.400 RESID 577 (V): H 8.144 8.144 8.265 -0.121 RESID 578 (I): N 122.306 122.306 121.040 1.266 RESID 578 (I): HA 3.697 3.697 3.725 -0.028 RESID 578 (I): C 178.491 178.491 178.073 0.418 RESID 578 (I): CA 65.618 65.618 66.169 -0.551 RESID 578 (I): CB 37.687 37.687 37.749 -0.062 RESID 578 (I): H 8.504 8.504 8.461 0.043 RESID 579 (S): N 115.928 115.928 116.004 -0.076 RESID 579 (S): HA 4.265 4.265 4.230 0.035 RESID 579 (S): C 177.129 177.129 176.344 0.785 RESID 579 (S): CA 62.208 62.208 61.612 0.596 RESID 579 (S): CB 62.906 62.906 63.002 -0.096 RESID 579 (S): H 8.562 8.562 8.535 0.027 RESID 580 (W): N 124.917 124.917 124.363 0.554 RESID 580 (W): HA 4.041 4.041 4.379 -0.338 RESID 580 (W): C 179.278 179.278 177.437 1.841 RESID 580 (W): CA 62.505 62.505 61.373 1.132 RESID 580 (W): CB 28.518 28.518 29.613 -1.095 RESID 580 (W): H 8.406 8.406 7.983 0.423 RESID 581 (L): N 122.211 122.211 119.728 2.483 RESID 581 (L): HA 3.656 3.656 3.830 -0.174 RESID 581 (L): C 179.119 179.119 178.659 0.460 RESID 581 (L): CA 58.434 58.434 58.219 0.215 RESID 581 (L): CB 42.539 42.539 41.676 0.863 RESID 581 (L): H 9.012 9.012 8.729 0.283 RESID 582 (D): N 117.724 117.724 117.482 0.242 RESID 582 (D): HA 4.278 4.278 4.311 -0.033 RESID 582 (D): C 177.154 177.154 178.229 -1.075 RESID 582 (D): CA 56.794 56.794 57.121 -0.327 RESID 582 (D): CB 41.189 41.189 41.037 0.152 RESID 582 (D): H 7.665 7.665 7.804 -0.139 RESID 583 (A): N 118.604 118.604 120.224 -1.620 RESID 583 (A): HA 4.288 4.288 4.169 0.119 RESID 583 (A): C 177.776 177.776 178.150 -0.374 RESID 583 (A): CA 52.353 52.353 53.913 -1.560 RESID 583 (A): CB 19.893 19.893 19.249 0.644 RESID 583 (A): H 7.129 7.129 7.375 -0.246 RESID 584 (N): N 118.883 118.883 116.707 2.176 RESID 584 (N): HA 4.671 4.671 4.781 -0.110 RESID 584 (N): C 174.761 174.761 175.490 -0.729 RESID 584 (N): CA 52.848 52.848 52.157 0.691 RESID 584 (N): CB 37.968 37.968 38.274 -0.306 RESID 584 (N): H 7.284 7.284 8.024 -0.740 RESID 585 (T): N 112.258 112.258 115.275 -3.017 RESID 585 (T): HA 3.967 3.967 4.249 -0.282 RESID 585 (T): C 175.787 175.787 175.114 0.673 RESID 585 (T): CA 65.175 65.175 64.611 0.564 RESID 585 (T): CB 69.336 69.336 68.850 0.486 RESID 585 (T): H 7.615 7.615 7.807 -0.192 RESID 586 (L): N 120.550 120.550 119.589 0.961 RESID 586 (L): HA 4.543 4.543 4.547 -0.004 RESID 586 (L): C 176.635 176.635 176.944 -0.309 RESID 586 (L): CA 53.961 53.961 53.809 0.152 RESID 586 (L): CB 41.072 41.072 40.517 0.555 RESID 586 (L): H 8.254 8.254 7.570 0.684 RESID 587 (A): N 123.048 123.048 123.537 -0.489 RESID 587 (A): HA 4.076 4.076 4.129 -0.053 RESID 587 (A): C 176.356 176.356 177.082 -0.726 RESID 587 (A): CA 52.596 52.596 52.076 0.520 RESID 587 (A): CB 19.431 19.431 19.325 0.106 RESID 587 (A): H 7.124 7.124 7.341 -0.217 RESID 588 (E): N 118.471 118.471 120.221 -1.750 RESID 588 (E): HA 4.360 4.360 4.471 -0.111 RESID 588 (E): C 177.945 177.945 178.330 -0.385 RESID 588 (E): CA 55.737 55.737 56.010 -0.273 RESID 588 (E): CB 31.199 31.199 30.688 0.511 RESID 588 (E): H 8.429 8.429 8.383 0.046 RESID 589 (K): N 121.635 121.635 120.856 0.779 RESID 589 (K): HA 4.150 4.150 4.212 -0.062 RESID 589 (K): C 178.445 178.445 178.348 0.097 RESID 589 (K): CA 60.707 60.707 60.289 0.418 RESID 589 (K): CB 32.790 32.790 32.192 0.598 RESID 589 (K): H 8.763 8.763 8.757 0.006 RESID 590 (D): N 116.537 116.537 119.844 -3.307 RESID 590 (D): HA 4.320 4.320 4.513 -0.193 RESID 590 (D): C 178.649 178.649 178.932 -0.283 RESID 590 (D): CA 57.012 57.012 57.640 -0.628 RESID 590 (D): CB 40.089 40.089 39.980 0.109 RESID 590 (D): H 8.814 8.814 8.750 0.064 RESID 591 (E): N 119.611 119.611 120.002 -0.391 RESID 591 (E): HA 4.065 4.065 4.158 -0.093 RESID 591 (E): C 179.582 179.582 178.854 0.728 RESID 591 (E): CA 59.513 59.513 59.217 0.296 RESID 591 (E): CB 29.813 29.813 29.320 0.493 RESID 591 (E): H 7.785 7.785 7.944 -0.159 RESID 592 (F): N 117.509 117.509 119.143 -1.634 RESID 592 (F): HA 4.225 4.225 4.467 -0.242 RESID 592 (F): C 178.436 178.436 178.243 0.193 RESID 592 (F): CA 61.611 61.611 61.633 -0.022 RESID 592 (F): CB 38.834 38.834 38.666 0.168 RESID 592 (F): H 7.443 7.443 7.592 -0.149 RESID 593 (E): N 118.501 118.501 119.870 -1.369 RESID 593 (E): HA 4.134 4.134 3.886 0.248 RESID 593 (E): C 178.855 178.855 178.900 -0.045 RESID 593 (E): CA 58.984 58.984 59.943 -0.959 RESID 593 (E): CB 29.067 29.067 29.470 -0.403 RESID 593 (E): H 7.952 7.952 8.850 -0.898 RESID 594 (H): N 118.563 118.563 118.412 0.151 RESID 594 (H): HA 4.213 4.213 4.313 -0.100 RESID 594 (H): C 177.856 177.856 177.487 0.369 RESID 594 (H): CA 59.268 59.268 59.893 -0.625 RESID 594 (H): CB 29.037 29.037 29.732 -0.695 RESID 594 (H): H 8.126 8.126 8.382 -0.256 RESID 595 (K): N 119.034 119.034 120.602 -1.568 RESID 595 (K): HA 3.694 3.694 3.845 -0.151 RESID 595 (K): C 178.057 178.057 178.526 -0.469 RESID 595 (K): CA 57.147 57.147 58.215 -1.068 RESID 595 (K): CB 30.777 30.777 31.653 -0.876 RESID 595 (K): H 7.733 7.733 7.747 -0.014 RESID 596 (R): N 120.071 120.071 119.062 1.009 RESID 596 (R): HA 3.648 3.648 3.708 -0.060 RESID 596 (R): C 177.921 177.921 178.137 -0.216 RESID 596 (R): CA 60.178 60.178 59.736 0.442 RESID 596 (R): CB 29.805 29.805 29.998 -0.193 RESID 596 (R): H 8.167 8.167 8.487 -0.320 RESID 597 (K): N 118.731 118.731 118.423 0.308 RESID 597 (K): HA 3.886 3.886 3.963 -0.077 RESID 597 (K): C 178.963 178.963 178.979 -0.016 RESID 597 (K): CA 59.237 59.237 58.666 0.571 RESID 597 (K): CB 31.899 31.899 31.539 0.360 RESID 597 (K): H 7.948 7.948 7.535 0.413 RESID 598 (E): N 118.881 118.881 120.086 -1.205 RESID 598 (E): HA 3.876 3.876 3.945 -0.069 RESID 598 (E): C 179.408 179.408 179.077 0.331 RESID 598 (E): CA 59.385 59.385 59.170 0.215 RESID 598 (E): CB 30.403 30.403 29.526 0.877 RESID 598 (E): H 7.794 7.794 7.784 0.010 RESID 599 (L): N 119.904 119.904 120.285 -0.381 RESID 599 (L): HA 4.070 4.070 3.977 0.093 RESID 599 (L): C 178.814 178.814 179.154 -0.340 RESID 599 (L): CA 57.996 57.996 57.717 0.279 RESID 599 (L): CB 42.020 42.020 41.293 0.727 RESID 599 (L): H 7.800 7.800 8.451 -0.651 RESID 600 (E): N 122.446 122.446 120.670 1.776 RESID 600 (E): HA 4.166 4.166 4.066 0.100 RESID 600 (E): C 178.550 178.550 178.934 -0.384 RESID 600 (E): CA 59.731 59.731 59.599 0.132 RESID 600 (E): CB 30.269 30.269 29.538 0.731 RESID 600 (E): H 8.948 8.948 8.296 0.652 RESID 601 (Q): N 116.068 116.068 117.987 -1.919 RESID 601 (Q): HA 3.951 3.951 4.072 -0.121 RESID 601 (Q): C 178.277 178.277 178.203 0.074 RESID 601 (Q): CA 58.526 58.526 58.358 0.168 RESID 601 (Q): CB 28.622 28.622 28.764 -0.142 RESID 601 (Q): H 8.109 8.109 7.961 0.148 RESID 602 (V): N 116.121 116.121 120.221 -4.100 RESID 602 (V): HA 3.805 3.805 3.923 -0.118 RESID 602 (V): C 177.423 177.423 177.197 0.226 RESID 602 (V): CA 65.105 65.105 64.620 0.485 RESID 602 (V): CB 33.177 33.177 32.080 1.097 RESID 602 (V): H 7.171 7.171 7.688 -0.517 RESID 603 (C): N 114.504 114.504 115.660 -1.156 RESID 603 (C): HA 3.998 3.998 4.350 -0.352 RESID 603 (C): C 176.503 176.503 176.540 -0.037 RESID 603 (C): CA 63.325 63.325 60.148 3.177 RESID 603 (C): CB 28.665 28.665 27.101 1.564 RESID 603 (C): H 8.138 8.138 8.150 -0.012 RESID 604 (N): N 119.915 119.915 121.855 -1.940 RESID 604 (N): HA 4.574 4.574 4.527 0.047 RESID 604 (N): CA 57.815 57.815 57.689 0.126 RESID 604 (N): CB 35.815 35.815 36.474 -0.659 RESID 604 (N): H 9.045 9.045 8.720 0.325 RESID 605 (P): HA 4.271 4.271 4.293 -0.022 RESID 605 (P): C 177.471 177.471 176.941 0.530 RESID 605 (P): CA 65.670 65.670 65.314 0.356 RESID 605 (P): CB 31.588 31.588 31.375 0.213 RESID 606 (I): N 115.752 115.752 113.458 2.294 RESID 606 (I): HA 3.818 3.818 4.020 -0.202 RESID 606 (I): C 177.032 177.032 177.836 -0.804 RESID 606 (I): CA 63.318 63.318 63.603 -0.285 RESID 606 (I): CB 39.624 39.624 38.320 1.304 RESID 606 (I): H 6.851 6.851 7.315 -0.464 RESID 607 (I): N 116.042 116.042 122.930 -6.888 RESID 607 (I): HA 4.006 4.006 3.754 0.252 RESID 607 (I): C 177.236 177.236 178.419 -1.183 RESID 607 (I): CA 61.726 61.726 64.193 -2.467 RESID 607 (I): CB 38.302 38.302 37.394 0.908 RESID 607 (I): H 8.032 8.032 8.765 -0.733 RESID 608 (S): N 115.855 115.855 116.473 -0.618 RESID 608 (S): HA 4.277 4.277 4.276 0.001 RESID 608 (S): C 175.111 175.111 175.624 -0.513 RESID 608 (S): CA 60.134 60.134 61.087 -0.953 RESID 608 (S): CB 63.480 63.480 62.895 0.585 RESID 608 (S): H 8.001 8.001 8.615 -0.614 RESID 609 (G): N 109.991 109.991 107.588 2.403 RESID 609 (G): C 173.508 173.508 173.749 -0.241 RESID 609 (G): CA 45.315 45.315 44.828 0.487 RESID 609 (G): H 7.924 7.924 7.685 0.239 N HA C CA CB H RESID 539 (K): 1.906 -0.435 -0.105 0.881 0.811 0.261 RESID 540 (N): 0.317 -0.056 -0.063 -0.226 0.710 -0.445 RESID 541 (A): -0.655 0.031 1.083 -0.170 -0.504 0.086 RESID 542 (L): 0.639 0.110 -2.129 -0.260 0.367 -0.785 RESID 543 (E): 0.016 -0.586 -1.224 0.225 0.721 -0.450 RESID 544 (S): -3.772 -0.042 -0.441 0.170 -0.122 0.437 RESID 545 (Y): -0.736 0.232 0.024 0.072 0.549 -0.668 RESID 546 (A): -1.698 -0.404 -0.650 0.791 -0.568 -0.319 RESID 547 (F): -2.789 0.034 1.275 -1.244 -0.462 -0.508 RESID 548 (N): 2.511 -0.003 0.679 -0.337 -0.208 0.069 RESID 549 (M): 3.436 0.053 -1.296 -0.485 1.177 0.057 RESID 550 (K): -0.898 -0.175 -1.128 -0.156 0.681 -0.650 RESID 551 (S): -3.388 -0.116 0.757 0.223 -0.002 -0.585 RESID 552 (A): 1.014 -0.055 0.418 0.510 -0.368 0.261 RESID 553 (V): -4.312 0.174 -1.128 -1.468 -0.260 -0.044 RESID 554 (E): 0.433 -0.028 0.256 0.485 0.887 -0.306 RESID 555 (D): 0.614 -0.128 1.264 1.353 0.519 -0.063 RESID 556 (E): 3.848 -0.129 2.207 1.402 0.280 0.217 RESID 557 (G): 1.739 ----- 0.246 1.179 ----- 0.722 RESID 558 (L): -2.278 -0.003 1.552 0.072 0.294 -0.753 RESID 559 (K): 1.158 -0.119 0.292 1.454 1.068 0.254 RESID 560 (G): -1.724 ----- -0.832 -0.154 ----- 0.054 RESID 561 (K): -1.042 0.069 -1.042 -0.819 0.954 0.319 RESID 562 (I): -1.992 0.189 0.842 -0.010 -0.528 0.021 RESID 563 (S): 5.273 -0.094 -1.020 0.430 0.227 0.885 RESID 564 (E): -2.724 -0.079 1.011 -0.145 -0.105 -0.087 RESID 565 (A): -0.645 0.045 0.961 -0.433 0.261 0.169 RESID 566 (D): 2.050 0.144 -0.792 -1.140 -0.445 0.025 RESID 567 (K): 0.100 -0.232 -1.020 0.868 0.154 0.275 RESID 568 (K): -0.882 -0.110 -1.507 -0.364 -0.004 -0.743 RESID 569 (K): -1.339 -0.054 1.060 0.658 0.659 -0.407 RESID 570 (V): -2.638 -0.278 0.625 1.024 0.417 -0.250 RESID 571 (L): -0.656 -0.050 1.437 0.141 -0.153 0.368 RESID 572 (D): 0.877 0.035 0.851 -0.603 -1.214 0.745 RESID 573 (K): 1.405 0.137 0.032 -1.615 -0.838 -0.318 RESID 574 (C): -0.936 -0.193 -0.537 1.097 -0.421 0.046 RESID 575 (Q): -0.983 -0.005 -0.273 -0.568 -0.061 -0.254 RESID 576 (E): 1.140 -0.088 0.289 0.294 0.384 0.075 RESID 577 (V): 0.094 -0.100 -0.491 1.369 -0.400 -0.121 RESID 578 (I): 1.266 -0.028 0.418 -0.551 -0.062 0.043 RESID 579 (S): -0.076 0.035 0.785 0.596 -0.096 0.027 RESID 580 (W): 0.554 -0.338 1.841 1.132 -1.095 0.423 RESID 581 (L): 2.483 -0.174 0.460 0.215 0.863 0.283 RESID 582 (D): 0.242 -0.033 -1.075 -0.327 0.152 -0.139 RESID 583 (A): -1.620 0.119 -0.374 -1.560 0.644 -0.246 RESID 584 (N): 2.176 -0.110 -0.729 0.691 -0.306 -0.740 RESID 585 (T): -3.017 -0.282 0.673 0.564 0.486 -0.192 RESID 586 (L): 0.961 -0.004 -0.309 0.152 0.555 0.684 RESID 587 (A): -0.489 -0.053 -0.726 0.520 0.106 -0.217 RESID 588 (E): -1.750 -0.111 -0.385 -0.273 0.511 0.046 RESID 589 (K): 0.779 -0.062 0.097 0.418 0.598 0.006 RESID 590 (D): -3.307 -0.193 -0.283 -0.628 0.109 0.064 RESID 591 (E): -0.391 -0.093 0.728 0.296 0.493 -0.159 RESID 592 (F): -1.634 -0.242 0.193 -0.022 0.168 -0.149 RESID 593 (E): -1.369 0.248 -0.045 -0.959 -0.403 -0.898 RESID 594 (H): 0.151 -0.100 0.369 -0.625 -0.695 -0.256 RESID 595 (K): -1.568 -0.151 -0.469 -1.068 -0.876 -0.014 RESID 596 (R): 1.009 -0.060 -0.216 0.442 -0.193 -0.320 RESID 597 (K): 0.308 -0.077 -0.016 0.571 0.360 0.413 RESID 598 (E): -1.205 -0.069 0.331 0.215 0.877 0.010 RESID 599 (L): -0.381 0.093 -0.340 0.279 0.727 -0.651 RESID 600 (E): 1.776 0.100 -0.384 0.132 0.731 0.652 RESID 601 (Q): -1.919 -0.121 0.074 0.168 -0.142 0.148 RESID 602 (V): -4.100 -0.118 0.226 0.485 1.097 -0.517 RESID 603 (C): -1.156 -0.352 -0.037 3.177 1.564 -0.012 RESID 604 (N): -1.940 0.047 ----- 0.126 -0.659 0.325 RESID 605 (P): ----- -0.022 0.530 0.356 0.213 ----- RESID 606 (I): 2.294 -0.202 -0.804 -0.285 1.304 -0.464 RESID 607 (I): -6.888 0.252 -1.183 -2.467 0.908 -0.733 RESID 608 (S): -0.618 0.001 -0.513 -0.953 0.585 -0.614 RESID 609 (G): 2.403 ----- -0.241 0.487 ----- 0.239 DATA CS_STAT_INFO N RMS: 2.079 ppm Count: 71 Average Difference: 0.338 +/- 2.066 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 75 Average Difference: 0.063 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.850 ppm Count: 71 Average Difference: -0.017 +/- 0.856 ppm DATA CS_STAT_INFO CA RMS: 0.852 ppm Count: 72 Average Difference: -0.087 +/- 0.854 ppm DATA CS_STAT_INFO CB RMS: 0.621 ppm Count: 69 Average Difference: -0.186 +/- 0.597 ppm DATA CS_STAT_INFO HN RMS: 0.412 ppm Count: 71 Average Difference: 0.072 +/- 0.408 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.535 2.805 RESID 538 (A): HA 4.107 4.107 3.996 0.111 RESID 538 (A): C 179.658 179.658 178.459 1.199 RESID 538 (A): CA 54.791 54.791 54.581 0.209 RESID 538 (A): CB 18.607 18.607 18.951 -0.344 RESID 538 (A): H 8.781 8.781 7.948 0.833 RESID 539 (K): N 120.439 120.439 117.714 2.725 RESID 539 (K): HA 3.265 3.265 3.172 0.093 RESID 539 (K): C 177.428 177.428 177.808 -0.380 RESID 539 (K): CA 59.741 59.741 58.699 1.042 RESID 539 (K): CB 32.242 32.242 31.352 0.890 RESID 539 (K): H 8.006 8.006 7.881 0.125 RESID 540 (N): N 117.109 117.109 117.231 -0.122 RESID 540 (N): HA 4.381 4.381 4.361 0.020 RESID 540 (N): C 177.598 177.598 177.575 0.023 RESID 540 (N): CA 55.758 55.758 56.112 -0.354 RESID 540 (N): CB 38.286 38.286 37.529 0.756 RESID 540 (N): H 7.789 7.789 7.504 0.285 RESID 541 (A): N 122.489 122.489 123.645 -1.156 RESID 541 (A): HA 4.104 4.104 4.137 -0.033 RESID 541 (A): C 180.393 180.393 179.974 0.419 RESID 541 (A): CA 55.036 55.036 55.094 -0.058 RESID 541 (A): CB 18.155 18.155 18.354 -0.199 RESID 541 (A): H 8.209 8.209 7.690 0.519 RESID 542 (L): N 120.603 120.603 120.208 0.395 RESID 542 (L): HA 4.193 4.193 4.114 0.079 RESID 542 (L): C 177.015 177.015 178.859 -1.844 RESID 542 (L): CA 57.955 57.955 58.128 -0.173 RESID 542 (L): CB 41.223 41.223 41.166 0.057 RESID 542 (L): H 7.775 7.775 8.307 -0.532 RESID 543 (E): N 119.550 119.550 120.115 -0.565 RESID 543 (E): HA 3.555 3.555 4.102 -0.547 RESID 543 (E): C 177.949 177.949 179.062 -1.113 RESID 543 (E): CA 60.312 60.312 60.293 0.019 RESID 543 (E): CB 30.425 30.425 29.889 0.536 RESID 543 (E): H 8.418 8.418 8.848 -0.430 RESID 544 (S): N 112.181 112.181 115.996 -3.815 RESID 544 (S): HA 4.192 4.192 4.144 0.048 RESID 544 (S): C 176.285 176.285 176.732 -0.447 RESID 544 (S): CA 61.890 61.890 62.111 -0.221 RESID 544 (S): CB 63.000 63.000 62.950 0.050 RESID 544 (S): H 8.313 8.313 8.241 0.072 RESID 545 (Y): N 122.309 122.309 123.295 -0.986 RESID 545 (Y): HA 4.389 4.389 4.172 0.217 RESID 545 (Y): C 177.193 177.193 176.954 0.239 RESID 545 (Y): CA 61.342 61.342 61.519 -0.177 RESID 545 (Y): CB 38.887 38.887 38.318 0.569 RESID 545 (Y): H 7.811 7.811 8.026 -0.215 RESID 546 (A): N 120.404 120.404 122.372 -1.968 RESID 546 (A): HA 3.789 3.789 4.183 -0.394 RESID 546 (A): C 179.480 179.480 179.731 -0.251 RESID 546 (A): CA 55.688 55.688 54.913 0.775 RESID 546 (A): CB 17.626 17.626 18.238 -0.613 RESID 546 (A): H 8.456 8.456 8.362 0.094 RESID 547 (F): N 116.158 116.158 118.326 -2.168 RESID 547 (F): HA 4.145 4.145 4.103 0.042 RESID 547 (F): C 179.133 179.133 177.897 1.236 RESID 547 (F): CA 61.413 61.413 62.529 -1.116 RESID 547 (F): CB 38.280 38.280 38.542 -0.262 RESID 547 (F): H 8.430 8.430 9.200 -0.770 RESID 548 (N): N 120.231 120.231 118.372 1.859 RESID 548 (N): HA 4.419 4.419 4.466 -0.047 RESID 548 (N): C 178.326 178.326 177.973 0.353 RESID 548 (N): CA 55.952 55.952 56.309 -0.358 RESID 548 (N): CB 37.954 37.954 38.126 -0.172 RESID 548 (N): H 8.654 8.654 8.479 0.175 RESID 549 (M): N 121.990 121.990 118.582 3.408 RESID 549 (M): HA 4.278 4.278 4.227 0.051 RESID 549 (M): C 176.929 176.929 178.231 -1.302 RESID 549 (M): CA 57.182 57.182 57.638 -0.456 RESID 549 (M): CB 32.998 32.998 31.832 1.166 RESID 549 (M): H 8.331 8.331 8.251 0.080 RESID 550 (K): N 119.946 119.946 121.008 -1.062 RESID 550 (K): HA 3.715 3.715 3.882 -0.167 RESID 550 (K): C 177.879 177.879 179.009 -1.130 RESID 550 (K): CA 59.971 59.971 60.232 -0.261 RESID 550 (K): CB 32.810 32.810 32.174 0.636 RESID 550 (K): H 7.731 7.731 8.431 -0.700 RESID 551 (S): N 111.477 111.477 114.721 -3.244 RESID 551 (S): HA 4.093 4.093 4.214 -0.121 RESID 551 (S): C 177.031 177.031 176.168 0.863 RESID 551 (S): CA 61.173 61.173 60.841 0.332 RESID 551 (S): CB 63.007 63.007 62.963 0.044 RESID 551 (S): H 7.766 7.766 8.300 -0.534 RESID 552 (A): N 123.689 123.689 122.573 1.116 RESID 552 (A): HA 4.083 4.083 4.149 -0.066 RESID 552 (A): C 180.384 180.384 179.887 0.497 RESID 552 (A): CA 55.288 55.288 54.676 0.612 RESID 552 (A): CB 18.165 18.165 18.684 -0.519 RESID 552 (A): H 8.089 8.089 7.806 0.283 RESID 553 (V): N 109.294 109.294 113.476 -4.182 RESID 553 (V): HA 4.016 4.016 3.850 0.166 RESID 553 (V): C 176.352 176.352 177.404 -1.052 RESID 553 (V): CA 63.758 63.758 65.147 -1.389 RESID 553 (V): CB 31.652 31.652 31.963 -0.311 RESID 553 (V): H 7.560 7.560 7.596 -0.036 RESID 554 (E): N 118.414 118.414 118.050 0.364 RESID 554 (E): HA 4.215 4.215 4.209 0.006 RESID 554 (E): C 176.794 176.794 176.733 0.061 RESID 554 (E): CA 56.744 56.744 56.298 0.446 RESID 554 (E): CB 30.159 30.159 29.246 0.913 RESID 554 (E): H 7.389 7.389 7.752 -0.363 RESID 555 (D): N 120.735 120.735 120.144 0.591 RESID 555 (D): HA 4.367 4.367 4.510 -0.143 RESID 555 (D): C 178.171 178.171 177.219 0.952 RESID 555 (D): CA 55.867 55.867 54.290 1.577 RESID 555 (D): CB 42.874 42.874 42.484 0.390 RESID 555 (D): H 7.224 7.224 7.231 -0.007 RESID 556 (E): N 126.927 126.927 124.165 2.762 RESID 556 (E): HA 3.981 3.981 4.110 -0.129 RESID 556 (E): C 178.691 178.691 177.109 1.582 RESID 556 (E): CA 59.144 59.144 58.130 1.014 RESID 556 (E): CB 29.550 29.550 29.604 -0.054 RESID 556 (E): H 9.007 9.007 8.875 0.132 RESID 557 (G): N 108.255 108.255 105.937 2.318 RESID 557 (G): C 175.344 175.344 175.282 0.062 RESID 557 (G): CA 46.408 46.408 45.348 1.060 RESID 557 (G): H 9.031 9.031 8.433 0.598 RESID 558 (L): N 119.463 119.463 121.017 -1.554 RESID 558 (L): HA 4.346 4.346 4.412 -0.066 RESID 558 (L): C 177.893 177.893 176.680 1.213 RESID 558 (L): CA 54.920 54.920 54.451 0.469 RESID 558 (L): CB 42.386 42.386 42.474 -0.088 RESID 558 (L): H 7.606 7.606 7.967 -0.361 RESID 559 (K): N 120.994 120.994 120.162 0.832 RESID 559 (K): HA 4.072 4.072 4.176 -0.104 RESID 559 (K): C 177.830 177.830 176.862 0.968 RESID 559 (K): CA 58.477 58.477 57.610 0.867 RESID 559 (K): CB 32.359 32.359 31.308 1.050 RESID 559 (K): H 7.572 7.572 7.683 -0.111 RESID 560 (G): N 111.895 111.895 114.165 -2.270 RESID 560 (G): C 174.451 174.451 175.288 -0.837 RESID 560 (G): CA 45.586 45.586 45.133 0.453 RESID 560 (G): H 8.770 8.770 8.272 0.498 RESID 561 (K): N 118.925 118.925 120.922 -1.997 RESID 561 (K): HA 4.336 4.336 4.315 0.021 RESID 561 (K): C 175.860 175.860 176.573 -0.713 RESID 561 (K): CA 56.866 56.866 57.540 -0.674 RESID 561 (K): CB 34.201 34.201 33.402 0.799 RESID 561 (K): H 8.116 8.116 7.982 0.134 RESID 562 (I): N 116.463 116.463 118.959 -2.496 RESID 562 (I): HA 4.498 4.498 4.324 0.174 RESID 562 (I): C 174.838 174.838 174.266 0.572 RESID 562 (I): CA 59.388 59.388 59.559 -0.171 RESID 562 (I): CB 40.669 40.669 40.654 0.015 RESID 562 (I): H 7.430 7.430 7.365 0.065 RESID 563 (S): N 124.501 124.501 119.908 4.593 RESID 563 (S): HA 4.404 4.404 4.576 -0.172 RESID 563 (S): C 174.870 174.870 175.427 -0.557 RESID 563 (S): CA 57.432 57.432 58.216 -0.784 RESID 563 (S): CB 64.793 64.793 64.482 0.311 RESID 563 (S): H 9.375 9.375 8.595 0.780 RESID 564 (E): N 122.048 122.048 125.417 -3.369 RESID 564 (E): HA 3.900 3.900 3.931 -0.031 RESID 564 (E): C 179.396 179.396 178.382 1.014 RESID 564 (E): CA 59.714 59.714 59.626 0.089 RESID 564 (E): CB 29.218 29.218 28.530 0.688 RESID 564 (E): H 8.970 8.970 8.994 -0.024 RESID 565 (A): N 120.829 120.829 121.856 -1.027 RESID 565 (A): HA 4.046 4.046 4.059 -0.013 RESID 565 (A): C 180.524 180.524 179.792 0.732 RESID 565 (A): CA 55.038 55.038 55.018 0.020 RESID 565 (A): CB 18.463 18.463 17.753 0.710 RESID 565 (A): H 8.465 8.465 8.332 0.133 RESID 566 (D): N 121.111 121.111 118.659 2.452 RESID 566 (D): HA 4.439 4.439 4.297 0.142 RESID 566 (D): C 177.738 177.738 178.384 -0.646 RESID 566 (D): CA 57.306 57.306 57.870 -0.564 RESID 566 (D): CB 39.955 39.955 40.507 -0.552 RESID 566 (D): H 7.835 7.835 8.388 -0.553 RESID 567 (K): N 121.278 121.278 121.113 0.165 RESID 567 (K): HA 3.593 3.593 3.860 -0.267 RESID 567 (K): C 177.700 177.700 178.884 -1.184 RESID 567 (K): CA 60.553 60.553 59.786 0.767 RESID 567 (K): CB 32.596 32.596 32.416 0.180 RESID 567 (K): H 8.379 8.379 8.337 0.042 RESID 568 (K): N 117.531 117.531 118.483 -0.952 RESID 568 (K): HA 3.839 3.839 3.964 -0.125 RESID 568 (K): C 177.391 177.391 178.848 -1.457 RESID 568 (K): CA 59.407 59.407 59.784 -0.377 RESID 568 (K): CB 32.481 32.481 32.525 -0.044 RESID 568 (K): H 7.846 7.846 8.242 -0.396 RESID 569 (K): N 118.376 118.376 119.641 -1.265 RESID 569 (K): HA 3.999 3.999 4.018 -0.019 RESID 569 (K): C 180.064 180.064 178.996 1.068 RESID 569 (K): CA 59.953 59.953 59.326 0.627 RESID 569 (K): CB 32.854 32.854 32.136 0.718 RESID 569 (K): H 7.647 7.647 8.120 -0.473 RESID 570 (V): N 118.353 118.353 120.828 -2.475 RESID 570 (V): HA 3.474 3.474 3.756 -0.282 RESID 570 (V): C 178.019 178.019 177.478 0.541 RESID 570 (V): CA 66.952 66.952 65.816 1.136 RESID 570 (V): CB 32.533 32.533 32.079 0.454 RESID 570 (V): H 7.638 7.638 7.755 -0.117 RESID 571 (L): N 120.671 120.671 121.340 -0.669 RESID 571 (L): HA 3.790 3.790 3.847 -0.057 RESID 571 (L): C 180.444 180.444 179.042 1.402 RESID 571 (L): CA 58.913 58.913 58.724 0.189 RESID 571 (L): CB 41.208 41.208 41.341 -0.133 RESID 571 (L): H 8.693 8.693 8.112 0.581 RESID 572 (D): N 120.071 120.071 119.163 0.908 RESID 572 (D): HA 4.319 4.319 4.284 0.035 RESID 572 (D): C 179.345 179.345 178.428 0.917 RESID 572 (D): CA 57.283 57.283 57.820 -0.537 RESID 572 (D): CB 39.676 39.676 40.840 -1.163 RESID 572 (D): H 9.265 9.265 8.576 0.689 RESID 573 (K): N 121.858 121.858 120.883 0.975 RESID 573 (K): HA 4.260 4.260 4.353 -0.093 RESID 573 (K): C 178.856 178.856 178.835 0.021 RESID 573 (K): CA 57.061 57.061 58.459 -1.397 RESID 573 (K): CB 30.986 30.986 31.885 -0.899 RESID 573 (K): H 7.674 7.674 8.029 -0.355 RESID 574 (C): N 117.635 117.635 118.701 -1.066 RESID 574 (C): HA 3.863 3.863 4.107 -0.244 RESID 574 (C): C 176.479 176.479 177.038 -0.559 RESID 574 (C): CA 65.570 65.570 64.356 1.214 RESID 574 (C): CB 26.680 26.680 27.037 -0.357 RESID 574 (C): H 8.818 8.818 8.676 0.142 RESID 575 (Q): N 118.089 118.089 119.545 -1.456 RESID 575 (Q): HA 3.959 3.959 4.027 -0.068 RESID 575 (Q): C 178.023 178.023 178.653 -0.630 RESID 575 (Q): CA 58.669 58.669 58.967 -0.298 RESID 575 (Q): CB 28.090 28.090 28.301 -0.211 RESID 575 (Q): H 8.203 8.203 8.361 -0.158 RESID 576 (E): N 121.535 121.535 120.908 0.627 RESID 576 (E): HA 3.992 3.992 4.101 -0.109 RESID 576 (E): C 179.586 179.586 179.624 -0.038 RESID 576 (E): CA 59.889 59.889 59.406 0.483 RESID 576 (E): CB 30.013 30.013 29.622 0.391 RESID 576 (E): H 8.074 8.074 8.170 -0.096 RESID 577 (V): N 120.038 120.038 120.429 -0.391 RESID 577 (V): HA 3.711 3.711 3.821 -0.110 RESID 577 (V): C 177.102 177.102 177.528 -0.426 RESID 577 (V): CA 67.120 67.120 65.720 1.400 RESID 577 (V): CB 31.532 31.532 31.878 -0.346 RESID 577 (V): H 8.144 8.144 8.239 -0.095 RESID 578 (I): N 122.306 122.306 120.518 1.788 RESID 578 (I): HA 3.697 3.697 3.804 -0.107 RESID 578 (I): C 178.491 178.491 177.713 0.778 RESID 578 (I): CA 65.618 65.618 65.860 -0.242 RESID 578 (I): CB 37.687 37.687 37.814 -0.127 RESID 578 (I): H 8.504 8.504 8.502 0.002 RESID 579 (S): N 115.928 115.928 115.893 0.035 RESID 579 (S): HA 4.265 4.265 4.291 -0.026 RESID 579 (S): C 177.129 177.129 176.498 0.631 RESID 579 (S): CA 62.208 62.208 60.913 1.295 RESID 579 (S): CB 62.906 62.906 62.463 0.443 RESID 579 (S): H 8.562 8.562 8.610 -0.048 RESID 580 (W): N 124.917 124.917 124.250 0.667 RESID 580 (W): HA 4.041 4.041 4.420 -0.379 RESID 580 (W): C 179.278 179.278 177.628 1.650 RESID 580 (W): CA 62.505 62.505 60.634 1.871 RESID 580 (W): CB 28.518 28.518 29.674 -1.156 RESID 580 (W): H 8.406 8.406 7.996 0.410 RESID 581 (L): N 122.211 122.211 119.887 2.324 RESID 581 (L): HA 3.656 3.656 3.832 -0.176 RESID 581 (L): C 179.119 179.119 179.313 -0.194 RESID 581 (L): CA 58.434 58.434 58.193 0.241 RESID 581 (L): CB 42.539 42.539 41.653 0.886 RESID 581 (L): H 9.012 9.012 8.384 0.628 RESID 582 (D): N 117.724 117.724 119.292 -1.568 RESID 582 (D): HA 4.278 4.278 4.385 -0.107 RESID 582 (D): C 177.154 177.154 177.001 0.153 RESID 582 (D): CA 56.794 56.794 56.632 0.162 RESID 582 (D): CB 41.189 41.189 40.917 0.272 RESID 582 (D): H 7.665 7.665 8.088 -0.423 RESID 583 (A): N 118.604 118.604 118.542 0.062 RESID 583 (A): HA 4.288 4.288 4.235 0.053 RESID 583 (A): C 177.776 177.776 176.706 1.070 RESID 583 (A): CA 52.353 52.353 52.367 -0.014 RESID 583 (A): CB 19.893 19.893 19.332 0.561 RESID 583 (A): H 7.129 7.129 7.091 0.038 RESID 584 (N): N 118.883 118.883 116.326 2.557 RESID 584 (N): HA 4.671 4.671 4.685 -0.014 RESID 584 (N): C 174.761 174.761 176.553 -1.792 RESID 584 (N): CA 52.848 52.848 52.138 0.710 RESID 584 (N): CB 37.968 37.968 38.337 -0.369 RESID 584 (N): H 7.284 7.284 7.580 -0.296 RESID 585 (T): N 112.258 112.258 114.219 -1.961 RESID 585 (T): HA 3.967 3.967 4.226 -0.259 RESID 585 (T): C 175.787 175.787 174.590 1.197 RESID 585 (T): CA 65.175 65.175 64.527 0.648 RESID 585 (T): CB 69.336 69.336 68.572 0.764 RESID 585 (T): H 7.615 7.615 8.476 -0.861 RESID 586 (L): N 120.550 120.550 119.832 0.718 RESID 586 (L): HA 4.543 4.543 4.684 -0.141 RESID 586 (L): C 176.635 176.635 176.660 -0.025 RESID 586 (L): CA 53.961 53.961 53.384 0.577 RESID 586 (L): CB 41.072 41.072 40.977 0.095 RESID 586 (L): H 8.254 8.254 7.536 0.718 RESID 587 (A): N 123.048 123.048 123.317 -0.269 RESID 587 (A): HA 4.076 4.076 4.016 0.060 RESID 587 (A): C 176.356 176.356 177.056 -0.700 RESID 587 (A): CA 52.596 52.596 52.284 0.312 RESID 587 (A): CB 19.431 19.431 19.041 0.390 RESID 587 (A): H 7.124 7.124 7.544 -0.420 RESID 588 (E): N 118.471 118.471 121.013 -2.542 RESID 588 (E): HA 4.360 4.360 4.217 0.143 RESID 588 (E): C 177.945 177.945 178.304 -0.359 RESID 588 (E): CA 55.737 55.737 56.819 -1.082 RESID 588 (E): CB 31.199 31.199 29.862 1.337 RESID 588 (E): H 8.429 8.429 8.495 -0.066 RESID 589 (K): N 121.635 121.635 123.653 -2.018 RESID 589 (K): HA 4.150 4.150 4.380 -0.230 RESID 589 (K): C 178.445 178.445 177.807 0.638 RESID 589 (K): CA 60.707 60.707 59.877 0.830 RESID 589 (K): CB 32.790 32.790 32.135 0.656 RESID 589 (K): H 8.763 8.763 8.742 0.021 RESID 590 (D): N 116.537 116.537 119.450 -2.913 RESID 590 (D): HA 4.320 4.320 4.278 0.042 RESID 590 (D): C 178.649 178.649 178.225 0.424 RESID 590 (D): CA 57.012 57.012 57.693 -0.681 RESID 590 (D): CB 40.089 40.089 39.906 0.183 RESID 590 (D): H 8.814 8.814 8.617 0.197 RESID 591 (E): N 119.611 119.611 120.173 -0.562 RESID 591 (E): HA 4.065 4.065 4.194 -0.129 RESID 591 (E): C 179.582 179.582 178.743 0.839 RESID 591 (E): CA 59.513 59.513 59.123 0.390 RESID 591 (E): CB 29.813 29.813 29.429 0.384 RESID 591 (E): H 7.785 7.785 7.897 -0.112 RESID 592 (F): N 117.509 117.509 117.339 0.170 RESID 592 (F): HA 4.225 4.225 4.414 -0.189 RESID 592 (F): C 178.436 178.436 178.112 0.324 RESID 592 (F): CA 61.611 61.611 61.738 -0.127 RESID 592 (F): CB 38.834 38.834 38.432 0.402 RESID 592 (F): H 7.443 7.443 7.441 0.002 RESID 593 (E): N 118.501 118.501 120.068 -1.567 RESID 593 (E): HA 4.134 4.134 4.014 0.120 RESID 593 (E): C 178.855 178.855 179.204 -0.349 RESID 593 (E): CA 58.984 58.984 59.516 -0.532 RESID 593 (E): CB 29.067 29.067 28.989 0.078 RESID 593 (E): H 7.952 7.952 7.938 0.014 RESID 594 (H): N 118.563 118.563 119.120 -0.557 RESID 594 (H): HA 4.213 4.213 4.224 -0.011 RESID 594 (H): C 177.856 177.856 177.757 0.099 RESID 594 (H): CA 59.268 59.268 58.888 0.380 RESID 594 (H): CB 29.037 29.037 29.815 -0.778 RESID 594 (H): H 8.126 8.126 8.310 -0.184 RESID 595 (K): N 119.034 119.034 119.554 -0.520 RESID 595 (K): HA 3.694 3.694 4.047 -0.353 RESID 595 (K): C 178.057 178.057 178.540 -0.483 RESID 595 (K): CA 57.147 57.147 58.314 -1.167 RESID 595 (K): CB 30.777 30.777 31.613 -0.836 RESID 595 (K): H 7.733 7.733 8.381 -0.648 RESID 596 (R): N 120.071 120.071 119.217 0.854 RESID 596 (R): HA 3.648 3.648 3.706 -0.058 RESID 596 (R): C 177.921 177.921 178.228 -0.307 RESID 596 (R): CA 60.178 60.178 59.664 0.514 RESID 596 (R): CB 29.805 29.805 29.932 -0.127 RESID 596 (R): H 8.167 8.167 7.857 0.310 RESID 597 (K): N 118.731 118.731 118.400 0.331 RESID 597 (K): HA 3.886 3.886 4.025 -0.139 RESID 597 (K): C 178.963 178.963 179.066 -0.103 RESID 597 (K): CA 59.237 59.237 58.401 0.836 RESID 597 (K): CB 31.899 31.899 31.537 0.362 RESID 597 (K): H 7.948 7.948 7.633 0.315 RESID 598 (E): N 118.881 118.881 120.715 -1.834 RESID 598 (E): HA 3.876 3.876 3.954 -0.078 RESID 598 (E): C 179.408 179.408 179.045 0.363 RESID 598 (E): CA 59.385 59.385 59.144 0.241 RESID 598 (E): CB 30.403 30.403 29.504 0.899 RESID 598 (E): H 7.794 7.794 8.103 -0.309 RESID 599 (L): N 119.904 119.904 120.286 -0.382 RESID 599 (L): HA 4.070 4.070 3.991 0.079 RESID 599 (L): C 178.814 178.814 178.541 0.273 RESID 599 (L): CA 57.996 57.996 57.858 0.137 RESID 599 (L): CB 42.020 42.020 41.438 0.583 RESID 599 (L): H 7.800 7.800 8.469 -0.669 RESID 600 (E): N 122.446 122.446 119.765 2.681 RESID 600 (E): HA 4.166 4.166 4.123 0.043 RESID 600 (E): C 178.550 178.550 179.858 -1.308 RESID 600 (E): CA 59.731 59.731 59.421 0.310 RESID 600 (E): CB 30.269 30.269 29.533 0.736 RESID 600 (E): H 8.948 8.948 8.231 0.717 RESID 601 (Q): N 116.068 116.068 118.377 -2.309 RESID 601 (Q): HA 3.951 3.951 4.087 -0.136 RESID 601 (Q): C 178.277 178.277 178.275 0.002 RESID 601 (Q): CA 58.526 58.526 58.283 0.242 RESID 601 (Q): CB 28.622 28.622 28.825 -0.203 RESID 601 (Q): H 8.109 8.109 7.797 0.312 RESID 602 (V): N 116.121 116.121 118.734 -2.613 RESID 602 (V): HA 3.805 3.805 3.931 -0.126 RESID 602 (V): C 177.423 177.423 177.133 0.290 RESID 602 (V): CA 65.105 65.105 64.829 0.276 RESID 602 (V): CB 33.177 33.177 32.016 1.161 RESID 602 (V): H 7.171 7.171 7.610 -0.439 RESID 603 (C): N 114.504 114.504 115.128 -0.624 RESID 603 (C): HA 3.998 3.998 4.411 -0.413 RESID 603 (C): C 176.503 176.503 176.354 0.149 RESID 603 (C): CA 63.325 63.325 58.825 4.500 RESID 603 (C): CB 28.665 28.665 27.020 1.645 RESID 603 (C): H 8.138 8.138 8.100 0.038 RESID 604 (N): N 119.915 119.915 121.466 -1.551 RESID 604 (N): HA 4.574 4.574 4.512 0.062 RESID 604 (N): CA 57.815 57.815 57.589 0.226 RESID 604 (N): CB 35.815 35.815 36.609 -0.794 RESID 604 (N): H 9.045 9.045 8.573 0.472 RESID 605 (P): HA 4.271 4.271 4.312 -0.041 RESID 605 (P): C 177.471 177.471 177.148 0.323 RESID 605 (P): CA 65.670 65.670 65.060 0.610 RESID 605 (P): CB 31.588 31.588 31.500 0.088 RESID 606 (I): N 115.752 115.752 114.420 1.332 RESID 606 (I): HA 3.818 3.818 4.075 -0.257 RESID 606 (I): C 177.032 177.032 177.635 -0.603 RESID 606 (I): CA 63.318 63.318 63.680 -0.362 RESID 606 (I): CB 39.624 39.624 38.581 1.044 RESID 606 (I): H 6.851 6.851 7.380 -0.529 RESID 607 (I): N 116.042 116.042 122.410 -6.368 RESID 607 (I): HA 4.006 4.006 3.734 0.272 RESID 607 (I): C 177.236 177.236 178.092 -0.856 RESID 607 (I): CA 61.726 61.726 63.694 -1.968 RESID 607 (I): CB 38.302 38.302 37.298 1.004 RESID 607 (I): H 8.032 8.032 8.639 -0.607 RESID 608 (S): N 115.855 115.855 116.278 -0.423 RESID 608 (S): HA 4.277 4.277 4.219 0.058 RESID 608 (S): C 175.111 175.111 175.630 -0.519 RESID 608 (S): CA 60.134 60.134 60.921 -0.787 RESID 608 (S): CB 63.480 63.480 63.273 0.207 RESID 608 (S): H 8.001 8.001 7.994 0.007 RESID 609 (G): N 109.991 109.991 107.596 2.395 RESID 609 (G): C 173.508 173.508 173.635 -0.127 RESID 609 (G): CA 45.315 45.315 44.819 0.496 RESID 609 (G): H 7.924 7.924 7.676 0.248 N HA C CA CB H RESID 539 (K): 2.725 0.093 -0.380 1.042 0.890 0.125 RESID 540 (N): -0.122 0.020 0.023 -0.354 0.756 0.285 RESID 541 (A): -1.156 -0.033 0.419 -0.058 -0.199 0.519 RESID 542 (L): 0.395 0.079 -1.844 -0.173 0.057 -0.532 RESID 543 (E): -0.565 -0.547 -1.113 0.019 0.536 -0.430 RESID 544 (S): -3.815 0.048 -0.447 -0.221 0.050 0.072 RESID 545 (Y): -0.986 0.217 0.239 -0.177 0.569 -0.215 RESID 546 (A): -1.968 -0.394 -0.251 0.775 -0.613 0.094 RESID 547 (F): -2.168 0.042 1.236 -1.116 -0.262 -0.770 RESID 548 (N): 1.859 -0.047 0.353 -0.358 -0.172 0.175 RESID 549 (M): 3.408 0.051 -1.302 -0.456 1.166 0.080 RESID 550 (K): -1.062 -0.167 -1.130 -0.261 0.636 -0.700 RESID 551 (S): -3.244 -0.121 0.863 0.332 0.044 -0.534 RESID 552 (A): 1.116 -0.066 0.497 0.612 -0.519 0.283 RESID 553 (V): -4.182 0.166 -1.052 -1.389 -0.311 -0.036 RESID 554 (E): 0.364 0.006 0.061 0.446 0.913 -0.363 RESID 555 (D): 0.591 -0.143 0.952 1.577 0.390 -0.007 RESID 556 (E): 2.762 -0.129 1.582 1.014 -0.054 0.132 RESID 557 (G): 2.318 ----- 0.062 1.060 ----- 0.598 RESID 558 (L): -1.554 -0.066 1.213 0.469 -0.088 -0.361 RESID 559 (K): 0.832 -0.104 0.968 0.867 1.050 -0.111 RESID 560 (G): -2.270 ----- -0.837 0.453 ----- 0.498 RESID 561 (K): -1.997 0.021 -0.713 -0.674 0.799 0.134 RESID 562 (I): -2.496 0.174 0.572 -0.171 0.015 0.065 RESID 563 (S): 4.593 -0.172 -0.557 -0.784 0.311 0.780 RESID 564 (E): -3.369 -0.031 1.014 0.089 0.688 -0.024 RESID 565 (A): -1.027 -0.013 0.732 0.020 0.710 0.133 RESID 566 (D): 2.452 0.142 -0.646 -0.564 -0.552 -0.553 RESID 567 (K): 0.165 -0.267 -1.184 0.767 0.180 0.042 RESID 568 (K): -0.952 -0.125 -1.457 -0.377 -0.044 -0.396 RESID 569 (K): -1.265 -0.019 1.068 0.627 0.718 -0.473 RESID 570 (V): -2.475 -0.282 0.541 1.136 0.454 -0.117 RESID 571 (L): -0.669 -0.057 1.402 0.189 -0.133 0.581 RESID 572 (D): 0.908 0.035 0.917 -0.537 -1.163 0.689 RESID 573 (K): 0.975 -0.093 0.021 -1.397 -0.899 -0.355 RESID 574 (C): -1.066 -0.244 -0.559 1.214 -0.357 0.142 RESID 575 (Q): -1.456 -0.068 -0.630 -0.298 -0.211 -0.158 RESID 576 (E): 0.627 -0.109 -0.038 0.483 0.391 -0.096 RESID 577 (V): -0.391 -0.110 -0.426 1.400 -0.346 -0.095 RESID 578 (I): 1.788 -0.107 0.778 -0.242 -0.127 0.002 RESID 579 (S): 0.035 -0.026 0.631 1.295 0.443 -0.048 RESID 580 (W): 0.667 -0.379 1.650 1.871 -1.156 0.410 RESID 581 (L): 2.324 -0.176 -0.194 0.241 0.886 0.628 RESID 582 (D): -1.568 -0.107 0.153 0.162 0.272 -0.423 RESID 583 (A): 0.062 0.053 1.070 -0.014 0.561 0.038 RESID 584 (N): 2.557 -0.014 -1.792 0.710 -0.369 -0.296 RESID 585 (T): -1.961 -0.259 1.197 0.648 0.764 -0.861 RESID 586 (L): 0.718 -0.141 -0.025 0.577 0.095 0.718 RESID 587 (A): -0.269 0.060 -0.700 0.312 0.390 -0.420 RESID 588 (E): -2.542 0.143 -0.359 -1.082 1.337 -0.066 RESID 589 (K): -2.018 -0.230 0.638 0.830 0.656 0.021 RESID 590 (D): -2.913 0.042 0.424 -0.681 0.183 0.197 RESID 591 (E): -0.562 -0.129 0.839 0.390 0.384 -0.112 RESID 592 (F): 0.170 -0.189 0.324 -0.127 0.402 0.002 RESID 593 (E): -1.567 0.120 -0.349 -0.532 0.078 0.014 RESID 594 (H): -0.557 -0.011 0.099 0.380 -0.778 -0.184 RESID 595 (K): -0.520 -0.353 -0.483 -1.167 -0.836 -0.648 RESID 596 (R): 0.854 -0.058 -0.307 0.514 -0.127 0.310 RESID 597 (K): 0.331 -0.139 -0.103 0.836 0.362 0.315 RESID 598 (E): -1.834 -0.078 0.363 0.241 0.899 -0.309 RESID 599 (L): -0.382 0.079 0.273 0.137 0.583 -0.669 RESID 600 (E): 2.681 0.043 -1.308 0.310 0.736 0.717 RESID 601 (Q): -2.309 -0.136 0.002 0.242 -0.203 0.312 RESID 602 (V): -2.613 -0.126 0.290 0.276 1.161 -0.439 RESID 603 (C): -0.624 -0.413 0.149 4.500 1.645 0.038 RESID 604 (N): -1.551 0.062 ----- 0.226 -0.794 0.472 RESID 605 (P): ----- -0.041 0.323 0.610 0.088 ----- RESID 606 (I): 1.332 -0.257 -0.603 -0.362 1.044 -0.529 RESID 607 (I): -6.368 0.272 -0.856 -1.968 1.004 -0.607 RESID 608 (S): -0.423 0.058 -0.519 -0.787 0.207 0.007 RESID 609 (G): 2.395 ----- -0.127 0.496 ----- 0.248 DATA CS_STAT_INFO N RMS: 2.030 ppm Count: 71 Average Difference: 0.367 +/- 2.010 ppm DATA CS_STAT_INFO HA RMS: 0.181 ppm Count: 75 Average Difference: 0.070 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.816 ppm Count: 71 Average Difference: -0.040 +/- 0.821 ppm DATA CS_STAT_INFO CA RMS: 0.910 ppm Count: 72 Average Difference: -0.198 +/- 0.895 ppm DATA CS_STAT_INFO CB RMS: 0.642 ppm Count: 69 Average Difference: -0.215 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 71 Average Difference: 0.017 +/- 0.406 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 126.204 1.136 RESID 538 (A): HA 4.107 4.107 3.988 0.119 RESID 538 (A): C 179.658 179.658 178.487 1.171 RESID 538 (A): CA 54.791 54.791 55.018 -0.227 RESID 538 (A): CB 18.607 18.607 18.952 -0.345 RESID 538 (A): H 8.781 8.781 8.262 0.519 RESID 539 (K): N 120.439 120.439 118.435 2.004 RESID 539 (K): HA 3.265 3.265 3.538 -0.273 RESID 539 (K): C 177.428 177.428 177.868 -0.440 RESID 539 (K): CA 59.741 59.741 58.681 1.060 RESID 539 (K): CB 32.242 32.242 31.251 0.991 RESID 539 (K): H 8.006 8.006 7.831 0.175 RESID 540 (N): N 117.109 117.109 116.545 0.564 RESID 540 (N): HA 4.381 4.381 4.403 -0.022 RESID 540 (N): C 177.598 177.598 177.483 0.115 RESID 540 (N): CA 55.758 55.758 56.033 -0.275 RESID 540 (N): CB 38.286 38.286 37.606 0.680 RESID 540 (N): H 7.789 7.789 8.182 -0.393 RESID 541 (A): N 122.489 122.489 123.648 -1.159 RESID 541 (A): HA 4.104 4.104 4.166 -0.062 RESID 541 (A): C 180.393 180.393 179.907 0.486 RESID 541 (A): CA 55.036 55.036 55.088 -0.052 RESID 541 (A): CB 18.155 18.155 18.470 -0.315 RESID 541 (A): H 8.209 8.209 8.583 -0.374 RESID 542 (L): N 120.603 120.603 119.797 0.806 RESID 542 (L): HA 4.193 4.193 4.070 0.123 RESID 542 (L): C 177.015 177.015 179.206 -2.191 RESID 542 (L): CA 57.955 57.955 58.331 -0.376 RESID 542 (L): CB 41.223 41.223 40.807 0.416 RESID 542 (L): H 7.775 7.775 8.568 -0.793 RESID 543 (E): N 119.550 119.550 120.219 -0.669 RESID 543 (E): HA 3.555 3.555 4.113 -0.558 RESID 543 (E): C 177.949 177.949 179.198 -1.249 RESID 543 (E): CA 60.312 60.312 60.398 -0.086 RESID 543 (E): CB 30.425 30.425 29.817 0.608 RESID 543 (E): H 8.418 8.418 8.529 -0.111 RESID 544 (S): N 112.181 112.181 115.971 -3.790 RESID 544 (S): HA 4.192 4.192 4.213 -0.021 RESID 544 (S): C 176.285 176.285 176.873 -0.588 RESID 544 (S): CA 61.890 61.890 62.140 -0.250 RESID 544 (S): CB 63.000 63.000 63.088 -0.088 RESID 544 (S): H 8.313 8.313 8.165 0.148 RESID 545 (Y): N 122.309 122.309 123.384 -1.075 RESID 545 (Y): HA 4.389 4.389 4.181 0.208 RESID 545 (Y): C 177.193 177.193 176.952 0.241 RESID 545 (Y): CA 61.342 61.342 61.414 -0.072 RESID 545 (Y): CB 38.887 38.887 38.409 0.478 RESID 545 (Y): H 7.811 7.811 8.352 -0.541 RESID 546 (A): N 120.404 120.404 122.468 -2.064 RESID 546 (A): HA 3.789 3.789 4.182 -0.393 RESID 546 (A): C 179.480 179.480 179.695 -0.215 RESID 546 (A): CA 55.688 55.688 54.935 0.753 RESID 546 (A): CB 17.626 17.626 18.261 -0.635 RESID 546 (A): H 8.456 8.456 8.701 -0.245 RESID 547 (F): N 116.158 116.158 117.945 -1.787 RESID 547 (F): HA 4.145 4.145 4.112 0.033 RESID 547 (F): C 179.133 179.133 177.975 1.158 RESID 547 (F): CA 61.413 61.413 62.840 -1.427 RESID 547 (F): CB 38.280 38.280 38.706 -0.426 RESID 547 (F): H 8.430 8.430 9.222 -0.792 RESID 548 (N): N 120.231 120.231 118.509 1.722 RESID 548 (N): HA 4.419 4.419 4.475 -0.056 RESID 548 (N): C 178.326 178.326 177.881 0.445 RESID 548 (N): CA 55.952 55.952 56.657 -0.705 RESID 548 (N): CB 37.954 37.954 38.596 -0.642 RESID 548 (N): H 8.654 8.654 8.037 0.617 RESID 549 (M): N 121.990 121.990 118.532 3.458 RESID 549 (M): HA 4.278 4.278 4.221 0.057 RESID 549 (M): C 176.929 176.929 178.196 -1.267 RESID 549 (M): CA 57.182 57.182 57.767 -0.585 RESID 549 (M): CB 32.998 32.998 31.817 1.181 RESID 549 (M): H 8.331 8.331 8.203 0.128 RESID 550 (K): N 119.946 119.946 120.512 -0.566 RESID 550 (K): HA 3.715 3.715 3.881 -0.166 RESID 550 (K): C 177.879 177.879 178.872 -0.993 RESID 550 (K): CA 59.971 59.971 60.117 -0.146 RESID 550 (K): CB 32.810 32.810 32.209 0.601 RESID 550 (K): H 7.731 7.731 8.459 -0.728 RESID 551 (S): N 111.477 111.477 114.728 -3.251 RESID 551 (S): HA 4.093 4.093 4.229 -0.136 RESID 551 (S): C 177.031 177.031 176.578 0.453 RESID 551 (S): CA 61.173 61.173 61.156 0.017 RESID 551 (S): CB 63.007 63.007 63.127 -0.120 RESID 551 (S): H 7.766 7.766 8.193 -0.427 RESID 552 (A): N 123.689 123.689 123.345 0.344 RESID 552 (A): HA 4.083 4.083 4.128 -0.045 RESID 552 (A): C 180.384 180.384 179.957 0.427 RESID 552 (A): CA 55.288 55.288 54.826 0.462 RESID 552 (A): CB 18.165 18.165 18.576 -0.411 RESID 552 (A): H 8.089 8.089 7.926 0.163 RESID 553 (V): N 109.294 109.294 113.519 -4.225 RESID 553 (V): HA 4.016 4.016 3.847 0.169 RESID 553 (V): C 176.352 176.352 177.465 -1.113 RESID 553 (V): CA 63.758 63.758 65.175 -1.417 RESID 553 (V): CB 31.652 31.652 31.967 -0.315 RESID 553 (V): H 7.560 7.560 7.673 -0.113 RESID 554 (E): N 118.414 118.414 117.221 1.193 RESID 554 (E): HA 4.215 4.215 4.227 -0.012 RESID 554 (E): C 176.794 176.794 176.507 0.287 RESID 554 (E): CA 56.744 56.744 56.710 0.034 RESID 554 (E): CB 30.159 30.159 29.262 0.897 RESID 554 (E): H 7.389 7.389 7.728 -0.339 RESID 555 (D): N 120.735 120.735 120.701 0.034 RESID 555 (D): HA 4.367 4.367 4.553 -0.186 RESID 555 (D): C 178.171 178.171 177.068 1.103 RESID 555 (D): CA 55.867 55.867 54.366 1.501 RESID 555 (D): CB 42.874 42.874 42.227 0.647 RESID 555 (D): H 7.224 7.224 7.464 -0.240 RESID 556 (E): N 126.927 126.927 124.469 2.458 RESID 556 (E): HA 3.981 3.981 4.153 -0.172 RESID 556 (E): C 178.691 178.691 177.392 1.299 RESID 556 (E): CA 59.144 59.144 57.658 1.486 RESID 556 (E): CB 29.550 29.550 29.549 0.001 RESID 556 (E): H 9.007 9.007 8.812 0.195 RESID 557 (G): N 108.255 108.255 106.410 1.845 RESID 557 (G): C 175.344 175.344 175.125 0.219 RESID 557 (G): CA 46.408 46.408 45.449 0.959 RESID 557 (G): H 9.031 9.031 8.456 0.575 RESID 558 (L): N 119.463 119.463 121.029 -1.566 RESID 558 (L): HA 4.346 4.346 4.395 -0.049 RESID 558 (L): C 177.893 177.893 176.695 1.198 RESID 558 (L): CA 54.920 54.920 54.936 -0.016 RESID 558 (L): CB 42.386 42.386 42.789 -0.403 RESID 558 (L): H 7.606 7.606 7.873 -0.267 RESID 559 (K): N 120.994 120.994 119.325 1.669 RESID 559 (K): HA 4.072 4.072 4.006 0.066 RESID 559 (K): C 177.830 177.830 177.056 0.774 RESID 559 (K): CA 58.477 58.477 57.907 0.570 RESID 559 (K): CB 32.359 32.359 32.000 0.359 RESID 559 (K): H 7.572 7.572 7.704 -0.132 RESID 560 (G): N 111.895 111.895 114.761 -2.866 RESID 560 (G): C 174.451 174.451 175.217 -0.766 RESID 560 (G): CA 45.586 45.586 45.368 0.218 RESID 560 (G): H 8.770 8.770 8.240 0.530 RESID 561 (K): N 118.925 118.925 120.682 -1.757 RESID 561 (K): HA 4.336 4.336 4.232 0.104 RESID 561 (K): C 175.860 175.860 176.583 -0.723 RESID 561 (K): CA 56.866 56.866 57.905 -1.039 RESID 561 (K): CB 34.201 34.201 33.244 0.957 RESID 561 (K): H 8.116 8.116 7.870 0.246 RESID 562 (I): N 116.463 116.463 119.390 -2.927 RESID 562 (I): HA 4.498 4.498 4.259 0.239 RESID 562 (I): C 174.838 174.838 174.105 0.733 RESID 562 (I): CA 59.388 59.388 59.971 -0.583 RESID 562 (I): CB 40.669 40.669 40.668 0.001 RESID 562 (I): H 7.430 7.430 7.398 0.032 RESID 563 (S): N 124.501 124.501 121.377 3.124 RESID 563 (S): HA 4.404 4.404 4.602 -0.198 RESID 563 (S): C 174.870 174.870 175.715 -0.845 RESID 563 (S): CA 57.432 57.432 57.286 0.146 RESID 563 (S): CB 64.793 64.793 64.017 0.776 RESID 563 (S): H 9.375 9.375 8.685 0.690 RESID 564 (E): N 122.048 122.048 124.721 -2.673 RESID 564 (E): HA 3.900 3.900 3.919 -0.019 RESID 564 (E): C 179.396 179.396 178.447 0.949 RESID 564 (E): CA 59.714 59.714 60.368 -0.654 RESID 564 (E): CB 29.218 29.218 29.337 -0.119 RESID 564 (E): H 8.970 8.970 9.078 -0.108 RESID 565 (A): N 120.829 120.829 122.178 -1.349 RESID 565 (A): HA 4.046 4.046 4.072 -0.026 RESID 565 (A): C 180.524 180.524 179.835 0.689 RESID 565 (A): CA 55.038 55.038 55.371 -0.333 RESID 565 (A): CB 18.463 18.463 17.842 0.621 RESID 565 (A): H 8.465 8.465 8.508 -0.043 RESID 566 (D): N 121.111 121.111 118.971 2.140 RESID 566 (D): HA 4.439 4.439 4.320 0.119 RESID 566 (D): C 177.738 177.738 178.551 -0.813 RESID 566 (D): CA 57.306 57.306 57.896 -0.590 RESID 566 (D): CB 39.955 39.955 40.513 -0.557 RESID 566 (D): H 7.835 7.835 7.692 0.143 RESID 567 (K): N 121.278 121.278 121.318 -0.040 RESID 567 (K): HA 3.593 3.593 3.864 -0.271 RESID 567 (K): C 177.700 177.700 178.924 -1.224 RESID 567 (K): CA 60.553 60.553 59.791 0.762 RESID 567 (K): CB 32.596 32.596 32.408 0.188 RESID 567 (K): H 8.379 8.379 8.307 0.072 RESID 568 (K): N 117.531 117.531 118.298 -0.767 RESID 568 (K): HA 3.839 3.839 3.971 -0.132 RESID 568 (K): C 177.391 177.391 178.942 -1.551 RESID 568 (K): CA 59.407 59.407 59.759 -0.352 RESID 568 (K): CB 32.481 32.481 32.522 -0.041 RESID 568 (K): H 7.846 7.846 8.542 -0.696 RESID 569 (K): N 118.376 118.376 119.776 -1.400 RESID 569 (K): HA 3.999 3.999 4.062 -0.063 RESID 569 (K): C 180.064 180.064 178.968 1.096 RESID 569 (K): CA 59.953 59.953 59.296 0.657 RESID 569 (K): CB 32.854 32.854 32.230 0.624 RESID 569 (K): H 7.647 7.647 8.093 -0.446 RESID 570 (V): N 118.353 118.353 121.012 -2.659 RESID 570 (V): HA 3.474 3.474 3.755 -0.281 RESID 570 (V): C 178.019 178.019 177.446 0.573 RESID 570 (V): CA 66.952 66.952 65.922 1.030 RESID 570 (V): CB 32.533 32.533 32.096 0.437 RESID 570 (V): H 7.638 7.638 7.989 -0.351 RESID 571 (L): N 120.671 120.671 121.442 -0.771 RESID 571 (L): HA 3.790 3.790 3.852 -0.062 RESID 571 (L): C 180.444 180.444 178.976 1.468 RESID 571 (L): CA 58.913 58.913 58.780 0.133 RESID 571 (L): CB 41.208 41.208 41.401 -0.193 RESID 571 (L): H 8.693 8.693 8.270 0.423 RESID 572 (D): N 120.071 120.071 119.009 1.062 RESID 572 (D): HA 4.319 4.319 4.298 0.021 RESID 572 (D): C 179.345 179.345 178.554 0.791 RESID 572 (D): CA 57.283 57.283 57.876 -0.593 RESID 572 (D): CB 39.676 39.676 40.897 -1.221 RESID 572 (D): H 9.265 9.265 8.299 0.966 RESID 573 (K): N 121.858 121.858 120.480 1.378 RESID 573 (K): HA 4.260 4.260 4.123 0.137 RESID 573 (K): C 178.856 178.856 178.747 0.109 RESID 573 (K): CA 57.061 57.061 58.717 -1.656 RESID 573 (K): CB 30.986 30.986 31.892 -0.906 RESID 573 (K): H 7.674 7.674 7.982 -0.308 RESID 574 (C): N 117.635 117.635 118.684 -1.049 RESID 574 (C): HA 3.863 3.863 4.131 -0.268 RESID 574 (C): C 176.479 176.479 177.063 -0.584 RESID 574 (C): CA 65.570 65.570 64.269 1.300 RESID 574 (C): CB 26.680 26.680 26.963 -0.283 RESID 574 (C): H 8.818 8.818 8.757 0.061 RESID 575 (Q): N 118.089 118.089 118.871 -0.782 RESID 575 (Q): HA 3.959 3.959 3.996 -0.037 RESID 575 (Q): C 178.023 178.023 178.363 -0.340 RESID 575 (Q): CA 58.669 58.669 58.742 -0.073 RESID 575 (Q): CB 28.090 28.090 28.053 0.037 RESID 575 (Q): H 8.203 8.203 8.446 -0.243 RESID 576 (E): N 121.535 121.535 120.630 0.905 RESID 576 (E): HA 3.992 3.992 4.077 -0.085 RESID 576 (E): C 179.586 179.586 179.055 0.531 RESID 576 (E): CA 59.889 59.889 59.816 0.073 RESID 576 (E): CB 30.013 30.013 29.609 0.404 RESID 576 (E): H 8.074 8.074 7.923 0.151 RESID 577 (V): N 120.038 120.038 120.233 -0.195 RESID 577 (V): HA 3.711 3.711 3.843 -0.132 RESID 577 (V): C 177.102 177.102 178.038 -0.936 RESID 577 (V): CA 67.120 67.120 65.707 1.413 RESID 577 (V): CB 31.532 31.532 31.934 -0.402 RESID 577 (V): H 8.144 8.144 8.042 0.102 RESID 578 (I): N 122.306 122.306 120.723 1.583 RESID 578 (I): HA 3.697 3.697 3.753 -0.056 RESID 578 (I): C 178.491 178.491 178.056 0.435 RESID 578 (I): CA 65.618 65.618 66.161 -0.543 RESID 578 (I): CB 37.687 37.687 37.798 -0.111 RESID 578 (I): H 8.504 8.504 8.506 -0.002 RESID 579 (S): N 115.928 115.928 115.715 0.213 RESID 579 (S): HA 4.265 4.265 4.253 0.012 RESID 579 (S): C 177.129 177.129 176.207 0.922 RESID 579 (S): CA 62.208 62.208 62.041 0.167 RESID 579 (S): CB 62.906 62.906 62.954 -0.048 RESID 579 (S): H 8.562 8.562 8.386 0.176 RESID 580 (W): N 124.917 124.917 124.719 0.198 RESID 580 (W): HA 4.041 4.041 4.402 -0.361 RESID 580 (W): C 179.278 179.278 177.328 1.950 RESID 580 (W): CA 62.505 62.505 61.392 1.113 RESID 580 (W): CB 28.518 28.518 29.514 -0.996 RESID 580 (W): H 8.406 8.406 8.221 0.185 RESID 581 (L): N 122.211 122.211 120.168 2.043 RESID 581 (L): HA 3.656 3.656 3.789 -0.133 RESID 581 (L): C 179.119 179.119 179.072 0.047 RESID 581 (L): CA 58.434 58.434 58.368 0.066 RESID 581 (L): CB 42.539 42.539 41.509 1.030 RESID 581 (L): H 9.012 9.012 8.919 0.093 RESID 582 (D): N 117.724 117.724 118.645 -0.921 RESID 582 (D): HA 4.278 4.278 4.460 -0.182 RESID 582 (D): C 177.154 177.154 177.234 -0.080 RESID 582 (D): CA 56.794 56.794 56.636 0.158 RESID 582 (D): CB 41.189 41.189 41.128 0.061 RESID 582 (D): H 7.665 7.665 7.882 -0.217 RESID 583 (A): N 118.604 118.604 120.405 -1.801 RESID 583 (A): HA 4.288 4.288 4.329 -0.041 RESID 583 (A): C 177.776 177.776 178.215 -0.439 RESID 583 (A): CA 52.353 52.353 53.358 -1.005 RESID 583 (A): CB 19.893 19.893 19.699 0.194 RESID 583 (A): H 7.129 7.129 6.952 0.176 RESID 584 (N): N 118.883 118.883 116.638 2.245 RESID 584 (N): HA 4.671 4.671 4.889 -0.218 RESID 584 (N): C 174.761 174.761 175.343 -0.582 RESID 584 (N): CA 52.848 52.848 51.653 1.195 RESID 584 (N): CB 37.968 37.968 37.906 0.062 RESID 584 (N): H 7.284 7.284 8.130 -0.846 RESID 585 (T): N 112.258 112.258 114.266 -2.008 RESID 585 (T): HA 3.967 3.967 4.234 -0.267 RESID 585 (T): C 175.787 175.787 175.030 0.757 RESID 585 (T): CA 65.175 65.175 64.628 0.547 RESID 585 (T): CB 69.336 69.336 68.876 0.460 RESID 585 (T): H 7.615 7.615 8.059 -0.444 RESID 586 (L): N 120.550 120.550 119.136 1.414 RESID 586 (L): HA 4.543 4.543 4.549 -0.006 RESID 586 (L): C 176.635 176.635 176.816 -0.181 RESID 586 (L): CA 53.961 53.961 53.480 0.481 RESID 586 (L): CB 41.072 41.072 40.744 0.328 RESID 586 (L): H 8.254 8.254 7.587 0.667 RESID 587 (A): N 123.048 123.048 122.862 0.186 RESID 587 (A): HA 4.076 4.076 4.047 0.029 RESID 587 (A): C 176.356 176.356 176.940 -0.584 RESID 587 (A): CA 52.596 52.596 52.346 0.250 RESID 587 (A): CB 19.431 19.431 19.072 0.359 RESID 587 (A): H 7.124 7.124 7.321 -0.197 RESID 588 (E): N 118.471 118.471 120.197 -1.726 RESID 588 (E): HA 4.360 4.360 4.384 -0.024 RESID 588 (E): C 177.945 177.945 178.291 -0.346 RESID 588 (E): CA 55.737 55.737 56.141 -0.404 RESID 588 (E): CB 31.199 31.199 30.573 0.626 RESID 588 (E): H 8.429 8.429 8.302 0.127 RESID 589 (K): N 121.635 121.635 122.517 -0.882 RESID 589 (K): HA 4.150 4.150 4.225 -0.075 RESID 589 (K): C 178.445 178.445 178.007 0.438 RESID 589 (K): CA 60.707 60.707 60.086 0.621 RESID 589 (K): CB 32.790 32.790 32.116 0.674 RESID 589 (K): H 8.763 8.763 8.856 -0.093 RESID 590 (D): N 116.537 116.537 117.358 -0.821 RESID 590 (D): HA 4.320 4.320 4.567 -0.247 RESID 590 (D): C 178.649 178.649 178.373 0.276 RESID 590 (D): CA 57.012 57.012 57.200 -0.188 RESID 590 (D): CB 40.089 40.089 39.918 0.171 RESID 590 (D): H 8.814 8.814 8.844 -0.030 RESID 591 (E): N 119.611 119.611 121.231 -1.620 RESID 591 (E): HA 4.065 4.065 4.043 0.022 RESID 591 (E): C 179.582 179.582 178.779 0.803 RESID 591 (E): CA 59.513 59.513 58.922 0.591 RESID 591 (E): CB 29.813 29.813 29.230 0.583 RESID 591 (E): H 7.785 7.785 7.776 0.009 RESID 592 (F): N 117.509 117.509 118.335 -0.826 RESID 592 (F): HA 4.225 4.225 4.442 -0.217 RESID 592 (F): C 178.436 178.436 178.391 0.045 RESID 592 (F): CA 61.611 61.611 62.020 -0.409 RESID 592 (F): CB 38.834 38.834 38.743 0.091 RESID 592 (F): H 7.443 7.443 7.827 -0.384 RESID 593 (E): N 118.501 118.501 119.065 -0.564 RESID 593 (E): HA 4.134 4.134 3.974 0.160 RESID 593 (E): C 178.855 178.855 179.178 -0.323 RESID 593 (E): CA 58.984 58.984 59.491 -0.507 RESID 593 (E): CB 29.067 29.067 28.988 0.079 RESID 593 (E): H 7.952 7.952 8.439 -0.487 RESID 594 (H): N 118.563 118.563 118.324 0.239 RESID 594 (H): HA 4.213 4.213 4.305 -0.092 RESID 594 (H): C 177.856 177.856 177.631 0.225 RESID 594 (H): CA 59.268 59.268 59.460 -0.192 RESID 594 (H): CB 29.037 29.037 29.958 -0.921 RESID 594 (H): H 8.126 8.126 8.430 -0.304 RESID 595 (K): N 119.034 119.034 120.139 -1.105 RESID 595 (K): HA 3.694 3.694 4.093 -0.399 RESID 595 (K): C 178.057 178.057 178.562 -0.505 RESID 595 (K): CA 57.147 57.147 58.118 -0.971 RESID 595 (K): CB 30.777 30.777 31.775 -0.998 RESID 595 (K): H 7.733 7.733 7.802 -0.069 RESID 596 (R): N 120.071 120.071 119.198 0.873 RESID 596 (R): HA 3.648 3.648 3.724 -0.076 RESID 596 (R): C 177.921 177.921 178.190 -0.269 RESID 596 (R): CA 60.178 60.178 59.684 0.494 RESID 596 (R): CB 29.805 29.805 30.019 -0.214 RESID 596 (R): H 8.167 8.167 8.504 -0.337 RESID 597 (K): N 118.731 118.731 118.417 0.314 RESID 597 (K): HA 3.886 3.886 4.021 -0.135 RESID 597 (K): C 178.963 178.963 178.919 0.044 RESID 597 (K): CA 59.237 59.237 58.364 0.873 RESID 597 (K): CB 31.899 31.899 31.517 0.382 RESID 597 (K): H 7.948 7.948 7.612 0.336 RESID 598 (E): N 118.881 118.881 120.681 -1.800 RESID 598 (E): HA 3.876 3.876 3.950 -0.074 RESID 598 (E): C 179.408 179.408 179.082 0.326 RESID 598 (E): CA 59.385 59.385 59.290 0.095 RESID 598 (E): CB 30.403 30.403 29.557 0.846 RESID 598 (E): H 7.794 7.794 7.941 -0.147 RESID 599 (L): N 119.904 119.904 120.231 -0.327 RESID 599 (L): HA 4.070 4.070 3.958 0.112 RESID 599 (L): C 178.814 178.814 178.377 0.437 RESID 599 (L): CA 57.996 57.996 57.710 0.286 RESID 599 (L): CB 42.020 42.020 41.442 0.578 RESID 599 (L): H 7.800 7.800 8.411 -0.611 RESID 600 (E): N 122.446 122.446 120.063 2.383 RESID 600 (E): HA 4.166 4.166 4.051 0.115 RESID 600 (E): C 178.550 178.550 179.221 -0.671 RESID 600 (E): CA 59.731 59.731 59.532 0.199 RESID 600 (E): CB 30.269 30.269 29.540 0.729 RESID 600 (E): H 8.948 8.948 7.900 1.048 RESID 601 (Q): N 116.068 116.068 118.057 -1.989 RESID 601 (Q): HA 3.951 3.951 4.055 -0.104 RESID 601 (Q): C 178.277 178.277 178.726 -0.449 RESID 601 (Q): CA 58.526 58.526 58.385 0.141 RESID 601 (Q): CB 28.622 28.622 28.718 -0.096 RESID 601 (Q): H 8.109 8.109 8.060 0.049 RESID 602 (V): N 116.121 116.121 118.643 -2.522 RESID 602 (V): HA 3.805 3.805 3.903 -0.098 RESID 602 (V): C 177.423 177.423 176.954 0.469 RESID 602 (V): CA 65.105 65.105 64.694 0.411 RESID 602 (V): CB 33.177 33.177 31.879 1.298 RESID 602 (V): H 7.171 7.171 7.592 -0.421 RESID 603 (C): N 114.504 114.504 114.844 -0.340 RESID 603 (C): HA 3.998 3.998 4.315 -0.317 RESID 603 (C): C 176.503 176.503 176.543 -0.040 RESID 603 (C): CA 63.325 63.325 60.118 3.207 RESID 603 (C): CB 28.665 28.665 28.391 0.274 RESID 603 (C): H 8.138 8.138 8.139 -0.001 RESID 604 (N): N 119.915 119.915 121.576 -1.661 RESID 604 (N): HA 4.574 4.574 4.518 0.056 RESID 604 (N): CA 57.815 57.815 57.557 0.258 RESID 604 (N): CB 35.815 35.815 36.404 -0.589 RESID 604 (N): H 9.045 9.045 8.820 0.225 RESID 605 (P): HA 4.271 4.271 4.290 -0.019 RESID 605 (P): C 177.471 177.471 177.085 0.386 RESID 605 (P): CA 65.670 65.670 65.329 0.341 RESID 605 (P): CB 31.588 31.588 31.290 0.298 RESID 606 (I): N 115.752 115.752 114.011 1.741 RESID 606 (I): HA 3.818 3.818 4.076 -0.258 RESID 606 (I): C 177.032 177.032 177.943 -0.911 RESID 606 (I): CA 63.318 63.318 63.574 -0.256 RESID 606 (I): CB 39.624 39.624 38.430 1.194 RESID 606 (I): H 6.851 6.851 7.393 -0.542 RESID 607 (I): N 116.042 116.042 122.734 -6.692 RESID 607 (I): HA 4.006 4.006 3.802 0.204 RESID 607 (I): C 177.236 177.236 177.993 -0.757 RESID 607 (I): CA 61.726 61.726 63.970 -2.244 RESID 607 (I): CB 38.302 38.302 37.546 0.756 RESID 607 (I): H 8.032 8.032 8.755 -0.723 RESID 608 (S): N 115.855 115.855 115.955 -0.100 RESID 608 (S): HA 4.277 4.277 4.295 -0.018 RESID 608 (S): C 175.111 175.111 175.646 -0.535 RESID 608 (S): CA 60.134 60.134 61.398 -1.264 RESID 608 (S): CB 63.480 63.480 63.160 0.320 RESID 608 (S): H 8.001 8.001 8.540 -0.539 RESID 609 (G): N 109.991 109.991 107.234 2.757 RESID 609 (G): C 173.508 173.508 173.812 -0.304 RESID 609 (G): CA 45.315 45.315 44.995 0.320 RESID 609 (G): H 7.924 7.924 7.748 0.176 N HA C CA CB H RESID 539 (K): 2.004 -0.273 -0.440 1.060 0.991 0.175 RESID 540 (N): 0.564 -0.022 0.115 -0.275 0.680 -0.393 RESID 541 (A): -1.159 -0.062 0.486 -0.052 -0.315 -0.374 RESID 542 (L): 0.806 0.123 -2.191 -0.376 0.416 -0.793 RESID 543 (E): -0.669 -0.558 -1.249 -0.086 0.608 -0.111 RESID 544 (S): -3.790 -0.021 -0.588 -0.250 -0.088 0.148 RESID 545 (Y): -1.075 0.208 0.241 -0.072 0.478 -0.541 RESID 546 (A): -2.064 -0.393 -0.215 0.753 -0.635 -0.245 RESID 547 (F): -1.787 0.033 1.158 -1.427 -0.426 -0.792 RESID 548 (N): 1.722 -0.056 0.445 -0.705 -0.642 0.617 RESID 549 (M): 3.458 0.057 -1.267 -0.585 1.181 0.128 RESID 550 (K): -0.566 -0.166 -0.993 -0.146 0.601 -0.728 RESID 551 (S): -3.251 -0.136 0.453 0.017 -0.120 -0.427 RESID 552 (A): 0.344 -0.045 0.427 0.462 -0.411 0.163 RESID 553 (V): -4.225 0.169 -1.113 -1.417 -0.315 -0.113 RESID 554 (E): 1.193 -0.012 0.287 0.034 0.897 -0.339 RESID 555 (D): 0.034 -0.186 1.103 1.501 0.647 -0.240 RESID 556 (E): 2.458 -0.172 1.299 1.486 0.001 0.195 RESID 557 (G): 1.845 ----- 0.219 0.959 ----- 0.575 RESID 558 (L): -1.566 -0.049 1.198 -0.016 -0.403 -0.267 RESID 559 (K): 1.669 0.066 0.774 0.570 0.359 -0.132 RESID 560 (G): -2.866 ----- -0.766 0.218 ----- 0.530 RESID 561 (K): -1.757 0.104 -0.723 -1.039 0.957 0.246 RESID 562 (I): -2.927 0.239 0.733 -0.583 0.001 0.032 RESID 563 (S): 3.124 -0.198 -0.845 0.146 0.776 0.690 RESID 564 (E): -2.673 -0.019 0.949 -0.654 -0.119 -0.108 RESID 565 (A): -1.349 -0.026 0.689 -0.333 0.621 -0.043 RESID 566 (D): 2.140 0.119 -0.813 -0.590 -0.557 0.143 RESID 567 (K): -0.040 -0.271 -1.224 0.762 0.188 0.072 RESID 568 (K): -0.767 -0.132 -1.551 -0.352 -0.041 -0.696 RESID 569 (K): -1.400 -0.063 1.096 0.657 0.624 -0.446 RESID 570 (V): -2.659 -0.281 0.573 1.030 0.437 -0.351 RESID 571 (L): -0.771 -0.062 1.468 0.133 -0.193 0.423 RESID 572 (D): 1.062 0.021 0.791 -0.593 -1.221 0.966 RESID 573 (K): 1.378 0.137 0.109 -1.656 -0.906 -0.308 RESID 574 (C): -1.049 -0.268 -0.584 1.300 -0.283 0.061 RESID 575 (Q): -0.782 -0.037 -0.340 -0.073 0.037 -0.243 RESID 576 (E): 0.905 -0.085 0.531 0.073 0.404 0.151 RESID 577 (V): -0.195 -0.132 -0.936 1.413 -0.402 0.102 RESID 578 (I): 1.583 -0.056 0.435 -0.543 -0.111 -0.002 RESID 579 (S): 0.213 0.012 0.922 0.167 -0.048 0.176 RESID 580 (W): 0.198 -0.361 1.950 1.113 -0.996 0.185 RESID 581 (L): 2.043 -0.133 0.047 0.066 1.030 0.093 RESID 582 (D): -0.921 -0.182 -0.080 0.158 0.061 -0.217 RESID 583 (A): -1.801 -0.041 -0.439 -1.005 0.194 0.176 RESID 584 (N): 2.245 -0.218 -0.582 1.195 0.062 -0.846 RESID 585 (T): -2.008 -0.267 0.757 0.547 0.460 -0.444 RESID 586 (L): 1.414 -0.006 -0.181 0.481 0.328 0.667 RESID 587 (A): 0.186 0.029 -0.584 0.250 0.359 -0.197 RESID 588 (E): -1.726 -0.024 -0.346 -0.404 0.626 0.127 RESID 589 (K): -0.882 -0.075 0.438 0.621 0.674 -0.093 RESID 590 (D): -0.821 -0.247 0.276 -0.188 0.171 -0.030 RESID 591 (E): -1.620 0.022 0.803 0.591 0.583 0.009 RESID 592 (F): -0.826 -0.217 0.045 -0.409 0.091 -0.384 RESID 593 (E): -0.564 0.160 -0.323 -0.507 0.079 -0.487 RESID 594 (H): 0.239 -0.092 0.225 -0.192 -0.921 -0.304 RESID 595 (K): -1.105 -0.399 -0.505 -0.971 -0.998 -0.069 RESID 596 (R): 0.873 -0.076 -0.269 0.494 -0.214 -0.337 RESID 597 (K): 0.314 -0.135 0.044 0.873 0.382 0.336 RESID 598 (E): -1.800 -0.074 0.326 0.095 0.846 -0.147 RESID 599 (L): -0.327 0.112 0.437 0.286 0.578 -0.611 RESID 600 (E): 2.383 0.115 -0.671 0.199 0.729 1.048 RESID 601 (Q): -1.989 -0.104 -0.449 0.141 -0.096 0.049 RESID 602 (V): -2.522 -0.098 0.469 0.411 1.298 -0.421 RESID 603 (C): -0.340 -0.317 -0.040 3.207 0.274 -0.001 RESID 604 (N): -1.661 0.056 ----- 0.258 -0.589 0.225 RESID 605 (P): ----- -0.019 0.386 0.341 0.298 ----- RESID 606 (I): 1.741 -0.258 -0.911 -0.256 1.194 -0.542 RESID 607 (I): -6.692 0.204 -0.757 -2.244 0.756 -0.723 RESID 608 (S): -0.100 -0.018 -0.535 -1.264 0.320 -0.539 RESID 609 (G): 2.757 ----- -0.304 0.320 ----- 0.176 DATA CS_STAT_INFO N RMS: 1.913 ppm Count: 71 Average Difference: 0.353 +/- 1.893 ppm DATA CS_STAT_INFO HA RMS: 0.183 ppm Count: 75 Average Difference: 0.070 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.793 ppm Count: 71 Average Difference: -0.015 +/- 0.798 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 72 Average Difference: -0.068 +/- 0.835 ppm DATA CS_STAT_INFO CB RMS: 0.593 ppm Count: 69 Average Difference: -0.158 +/- 0.576 ppm DATA CS_STAT_INFO HN RMS: 0.413 ppm Count: 71 Average Difference: 0.069 +/- 0.410 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 125.636 1.704 RESID 538 (A): HA 4.107 4.107 4.081 0.026 RESID 538 (A): C 179.658 179.658 178.784 0.874 RESID 538 (A): CA 54.791 54.791 54.109 0.681 RESID 538 (A): CB 18.607 18.607 18.831 -0.224 RESID 538 (A): H 8.781 8.781 8.492 0.289 RESID 539 (K): N 120.439 120.439 117.965 2.474 RESID 539 (K): HA 3.265 3.265 3.393 -0.128 RESID 539 (K): C 177.428 177.428 178.057 -0.629 RESID 539 (K): CA 59.741 59.741 58.697 1.044 RESID 539 (K): CB 32.242 32.242 31.288 0.954 RESID 539 (K): H 8.006 8.006 8.058 -0.052 RESID 540 (N): N 117.109 117.109 116.822 0.287 RESID 540 (N): HA 4.381 4.381 4.423 -0.042 RESID 540 (N): C 177.598 177.598 177.543 0.055 RESID 540 (N): CA 55.758 55.758 55.953 -0.195 RESID 540 (N): CB 38.286 38.286 37.638 0.648 RESID 540 (N): H 7.789 7.789 8.124 -0.335 RESID 541 (A): N 122.489 122.489 123.173 -0.684 RESID 541 (A): HA 4.104 4.104 4.035 0.069 RESID 541 (A): C 180.393 180.393 179.449 0.944 RESID 541 (A): CA 55.036 55.036 55.324 -0.288 RESID 541 (A): CB 18.155 18.155 18.587 -0.432 RESID 541 (A): H 8.209 8.209 8.358 -0.149 RESID 542 (L): N 120.603 120.603 119.449 1.154 RESID 542 (L): HA 4.193 4.193 4.077 0.116 RESID 542 (L): C 177.015 177.015 179.252 -2.237 RESID 542 (L): CA 57.955 57.955 58.332 -0.377 RESID 542 (L): CB 41.223 41.223 40.839 0.384 RESID 542 (L): H 7.775 7.775 8.521 -0.746 RESID 543 (E): N 119.550 119.550 119.934 -0.384 RESID 543 (E): HA 3.555 3.555 4.135 -0.580 RESID 543 (E): C 177.949 177.949 179.173 -1.224 RESID 543 (E): CA 60.312 60.312 60.103 0.209 RESID 543 (E): CB 30.425 30.425 29.738 0.686 RESID 543 (E): H 8.418 8.418 8.357 0.061 RESID 544 (S): N 112.181 112.181 115.772 -3.591 RESID 544 (S): HA 4.192 4.192 4.222 -0.030 RESID 544 (S): C 176.285 176.285 176.809 -0.524 RESID 544 (S): CA 61.890 61.890 61.151 0.739 RESID 544 (S): CB 63.000 63.000 62.946 0.054 RESID 544 (S): H 8.313 8.313 8.417 -0.104 RESID 545 (Y): N 122.309 122.309 123.434 -1.125 RESID 545 (Y): HA 4.389 4.389 4.180 0.209 RESID 545 (Y): C 177.193 177.193 177.113 0.080 RESID 545 (Y): CA 61.342 61.342 61.239 0.103 RESID 545 (Y): CB 38.887 38.887 38.231 0.656 RESID 545 (Y): H 7.811 7.811 8.581 -0.770 RESID 546 (A): N 120.404 120.404 122.177 -1.773 RESID 546 (A): HA 3.789 3.789 4.197 -0.408 RESID 546 (A): C 179.480 179.480 179.790 -0.310 RESID 546 (A): CA 55.688 55.688 54.915 0.773 RESID 546 (A): CB 17.626 17.626 18.183 -0.557 RESID 546 (A): H 8.456 8.456 8.597 -0.141 RESID 547 (F): N 116.158 116.158 118.362 -2.204 RESID 547 (F): HA 4.145 4.145 4.111 0.034 RESID 547 (F): C 179.133 179.133 178.255 0.878 RESID 547 (F): CA 61.413 61.413 62.829 -1.416 RESID 547 (F): CB 38.280 38.280 38.716 -0.436 RESID 547 (F): H 8.430 8.430 9.079 -0.649 RESID 548 (N): N 120.231 120.231 117.900 2.331 RESID 548 (N): HA 4.419 4.419 4.424 -0.005 RESID 548 (N): C 178.326 178.326 177.623 0.703 RESID 548 (N): CA 55.952 55.952 56.246 -0.294 RESID 548 (N): CB 37.954 37.954 38.138 -0.184 RESID 548 (N): H 8.654 8.654 8.714 -0.060 RESID 549 (M): N 121.990 121.990 118.845 3.145 RESID 549 (M): HA 4.278 4.278 4.224 0.054 RESID 549 (M): C 176.929 176.929 178.195 -1.266 RESID 549 (M): CA 57.182 57.182 57.537 -0.355 RESID 549 (M): CB 32.998 32.998 31.807 1.191 RESID 549 (M): H 8.331 8.331 8.674 -0.343 RESID 550 (K): N 119.946 119.946 120.616 -0.670 RESID 550 (K): HA 3.715 3.715 3.905 -0.190 RESID 550 (K): C 177.879 177.879 178.843 -0.964 RESID 550 (K): CA 59.971 59.971 59.943 0.028 RESID 550 (K): CB 32.810 32.810 32.292 0.518 RESID 550 (K): H 7.731 7.731 8.422 -0.691 RESID 551 (S): N 111.477 111.477 115.053 -3.576 RESID 551 (S): HA 4.093 4.093 4.180 -0.087 RESID 551 (S): C 177.031 177.031 175.564 1.467 RESID 551 (S): CA 61.173 61.173 61.300 -0.127 RESID 551 (S): CB 63.007 63.007 63.106 -0.099 RESID 551 (S): H 7.766 7.766 8.350 -0.584 RESID 552 (A): N 123.689 123.689 121.947 1.742 RESID 552 (A): HA 4.083 4.083 4.242 -0.159 RESID 552 (A): C 180.384 180.384 179.789 0.595 RESID 552 (A): CA 55.288 55.288 54.449 0.839 RESID 552 (A): CB 18.165 18.165 19.074 -0.909 RESID 552 (A): H 8.089 8.089 7.759 0.330 RESID 553 (V): N 109.294 109.294 113.313 -4.019 RESID 553 (V): HA 4.016 4.016 3.801 0.215 RESID 553 (V): C 176.352 176.352 177.397 -1.045 RESID 553 (V): CA 63.758 63.758 65.419 -1.661 RESID 553 (V): CB 31.652 31.652 32.033 -0.381 RESID 553 (V): H 7.560 7.560 7.649 -0.089 RESID 554 (E): N 118.414 118.414 117.016 1.398 RESID 554 (E): HA 4.215 4.215 4.286 -0.071 RESID 554 (E): C 176.794 176.794 176.163 0.631 RESID 554 (E): CA 56.744 56.744 56.190 0.554 RESID 554 (E): CB 30.159 30.159 29.352 0.807 RESID 554 (E): H 7.389 7.389 7.684 -0.295 RESID 555 (D): N 120.735 120.735 119.915 0.820 RESID 555 (D): HA 4.367 4.367 4.583 -0.216 RESID 555 (D): C 178.171 178.171 177.016 1.155 RESID 555 (D): CA 55.867 55.867 54.347 1.520 RESID 555 (D): CB 42.874 42.874 42.682 0.192 RESID 555 (D): H 7.224 7.224 7.206 0.018 RESID 556 (E): N 126.927 126.927 123.142 3.785 RESID 556 (E): HA 3.981 3.981 4.132 -0.151 RESID 556 (E): C 178.691 178.691 176.859 1.832 RESID 556 (E): CA 59.144 59.144 57.909 1.235 RESID 556 (E): CB 29.550 29.550 29.394 0.156 RESID 556 (E): H 9.007 9.007 8.686 0.321 RESID 557 (G): N 108.255 108.255 106.584 1.671 RESID 557 (G): C 175.344 175.344 175.036 0.308 RESID 557 (G): CA 46.408 46.408 45.457 0.951 RESID 557 (G): H 9.031 9.031 8.471 0.560 RESID 558 (L): N 119.463 119.463 121.182 -1.719 RESID 558 (L): HA 4.346 4.346 4.547 -0.201 RESID 558 (L): C 177.893 177.893 177.527 0.366 RESID 558 (L): CA 54.920 54.920 54.974 -0.054 RESID 558 (L): CB 42.386 42.386 42.545 -0.159 RESID 558 (L): H 7.606 7.606 7.734 -0.128 RESID 559 (K): N 120.994 120.994 119.696 1.298 RESID 559 (K): HA 4.072 4.072 4.289 -0.217 RESID 559 (K): C 177.830 177.830 177.858 -0.028 RESID 559 (K): CA 58.477 58.477 58.700 -0.223 RESID 559 (K): CB 32.359 32.359 31.926 0.433 RESID 559 (K): H 7.572 7.572 7.735 -0.163 RESID 560 (G): N 111.895 111.895 105.287 6.608 RESID 560 (G): C 174.451 174.451 174.963 -0.512 RESID 560 (G): CA 45.586 45.586 44.963 0.623 RESID 560 (G): H 8.770 8.770 8.375 0.395 RESID 561 (K): N 118.925 118.925 119.668 -0.743 RESID 561 (K): HA 4.336 4.336 4.260 0.076 RESID 561 (K): C 175.860 175.860 176.918 -1.058 RESID 561 (K): CA 56.866 56.866 57.266 -0.400 RESID 561 (K): CB 34.201 34.201 33.132 1.069 RESID 561 (K): H 8.116 8.116 7.587 0.529 RESID 562 (I): N 116.463 116.463 119.249 -2.786 RESID 562 (I): HA 4.498 4.498 4.183 0.315 RESID 562 (I): C 174.838 174.838 174.112 0.726 RESID 562 (I): CA 59.388 59.388 60.101 -0.713 RESID 562 (I): CB 40.669 40.669 40.649 0.020 RESID 562 (I): H 7.430 7.430 7.545 -0.115 RESID 563 (S): N 124.501 124.501 119.535 4.966 RESID 563 (S): HA 4.404 4.404 4.572 -0.168 RESID 563 (S): C 174.870 174.870 175.875 -1.005 RESID 563 (S): CA 57.432 57.432 56.873 0.559 RESID 563 (S): CB 64.793 64.793 64.593 0.200 RESID 563 (S): H 9.375 9.375 8.391 0.984 RESID 564 (E): N 122.048 122.048 125.425 -3.377 RESID 564 (E): HA 3.900 3.900 3.966 -0.066 RESID 564 (E): C 179.396 179.396 178.015 1.381 RESID 564 (E): CA 59.714 59.714 60.038 -0.324 RESID 564 (E): CB 29.218 29.218 29.435 -0.217 RESID 564 (E): H 8.970 8.970 9.054 -0.084 RESID 565 (A): N 120.829 120.829 121.693 -0.864 RESID 565 (A): HA 4.046 4.046 3.998 0.048 RESID 565 (A): C 180.524 180.524 179.429 1.095 RESID 565 (A): CA 55.038 55.038 55.637 -0.599 RESID 565 (A): CB 18.463 18.463 17.920 0.543 RESID 565 (A): H 8.465 8.465 8.310 0.155 RESID 566 (D): N 121.111 121.111 118.896 2.215 RESID 566 (D): HA 4.439 4.439 4.306 0.133 RESID 566 (D): C 177.738 177.738 178.523 -0.785 RESID 566 (D): CA 57.306 57.306 57.789 -0.483 RESID 566 (D): CB 39.955 39.955 40.357 -0.402 RESID 566 (D): H 7.835 7.835 7.752 0.083 RESID 567 (K): N 121.278 121.278 121.360 -0.082 RESID 567 (K): HA 3.593 3.593 3.852 -0.259 RESID 567 (K): C 177.700 177.700 178.939 -1.239 RESID 567 (K): CA 60.553 60.553 59.775 0.778 RESID 567 (K): CB 32.596 32.596 32.412 0.184 RESID 567 (K): H 8.379 8.379 8.204 0.175 RESID 568 (K): N 117.531 117.531 118.322 -0.791 RESID 568 (K): HA 3.839 3.839 3.957 -0.118 RESID 568 (K): C 177.391 177.391 178.848 -1.457 RESID 568 (K): CA 59.407 59.407 59.793 -0.386 RESID 568 (K): CB 32.481 32.481 32.496 -0.015 RESID 568 (K): H 7.846 7.846 8.531 -0.685 RESID 569 (K): N 118.376 118.376 119.738 -1.362 RESID 569 (K): HA 3.999 3.999 4.058 -0.059 RESID 569 (K): C 180.064 180.064 179.055 1.009 RESID 569 (K): CA 59.953 59.953 59.280 0.673 RESID 569 (K): CB 32.854 32.854 32.191 0.663 RESID 569 (K): H 7.647 7.647 8.012 -0.365 RESID 570 (V): N 118.353 118.353 120.981 -2.628 RESID 570 (V): HA 3.474 3.474 3.756 -0.282 RESID 570 (V): C 178.019 178.019 177.407 0.612 RESID 570 (V): CA 66.952 66.952 65.892 1.060 RESID 570 (V): CB 32.533 32.533 32.110 0.423 RESID 570 (V): H 7.638 7.638 7.952 -0.314 RESID 571 (L): N 120.671 120.671 121.551 -0.880 RESID 571 (L): HA 3.790 3.790 3.841 -0.051 RESID 571 (L): C 180.444 180.444 179.059 1.385 RESID 571 (L): CA 58.913 58.913 58.841 0.072 RESID 571 (L): CB 41.208 41.208 41.384 -0.176 RESID 571 (L): H 8.693 8.693 8.204 0.489 RESID 572 (D): N 120.071 120.071 118.791 1.280 RESID 572 (D): HA 4.319 4.319 4.282 0.037 RESID 572 (D): C 179.345 179.345 178.529 0.816 RESID 572 (D): CA 57.283 57.283 57.813 -0.530 RESID 572 (D): CB 39.676 39.676 40.892 -1.216 RESID 572 (D): H 9.265 9.265 8.442 0.823 RESID 573 (K): N 121.858 121.858 120.645 1.213 RESID 573 (K): HA 4.260 4.260 4.103 0.157 RESID 573 (K): C 178.856 178.856 178.624 0.232 RESID 573 (K): CA 57.061 57.061 58.477 -1.416 RESID 573 (K): CB 30.986 30.986 31.864 -0.878 RESID 573 (K): H 7.674 7.674 7.990 -0.316 RESID 574 (C): N 117.635 117.635 118.733 -1.098 RESID 574 (C): HA 3.863 3.863 4.108 -0.245 RESID 574 (C): C 176.479 176.479 177.034 -0.555 RESID 574 (C): CA 65.570 65.570 64.428 1.142 RESID 574 (C): CB 26.680 26.680 27.052 -0.372 RESID 574 (C): H 8.818 8.818 8.704 0.114 RESID 575 (Q): N 118.089 118.089 119.235 -1.146 RESID 575 (Q): HA 3.959 3.959 4.030 -0.071 RESID 575 (Q): C 178.023 178.023 178.652 -0.629 RESID 575 (Q): CA 58.669 58.669 58.783 -0.114 RESID 575 (Q): CB 28.090 28.090 28.174 -0.084 RESID 575 (Q): H 8.203 8.203 8.325 -0.122 RESID 576 (E): N 121.535 121.535 120.515 1.020 RESID 576 (E): HA 3.992 3.992 4.032 -0.040 RESID 576 (E): C 179.586 179.586 179.282 0.304 RESID 576 (E): CA 59.889 59.889 59.540 0.349 RESID 576 (E): CB 30.013 30.013 29.593 0.419 RESID 576 (E): H 8.074 8.074 7.837 0.237 RESID 577 (V): N 120.038 120.038 119.982 0.056 RESID 577 (V): HA 3.711 3.711 3.784 -0.073 RESID 577 (V): C 177.102 177.102 177.635 -0.533 RESID 577 (V): CA 67.120 67.120 65.725 1.395 RESID 577 (V): CB 31.532 31.532 31.869 -0.337 RESID 577 (V): H 8.144 8.144 8.028 0.116 RESID 578 (I): N 122.306 122.306 120.665 1.641 RESID 578 (I): HA 3.697 3.697 3.768 -0.071 RESID 578 (I): C 178.491 178.491 178.073 0.418 RESID 578 (I): CA 65.618 65.618 66.255 -0.637 RESID 578 (I): CB 37.687 37.687 37.759 -0.072 RESID 578 (I): H 8.504 8.504 8.458 0.046 RESID 579 (S): N 115.928 115.928 115.117 0.811 RESID 579 (S): HA 4.265 4.265 4.304 -0.039 RESID 579 (S): C 177.129 177.129 176.675 0.454 RESID 579 (S): CA 62.208 62.208 60.913 1.295 RESID 579 (S): CB 62.906 62.906 62.877 0.029 RESID 579 (S): H 8.562 8.562 8.401 0.161 RESID 580 (W): N 124.917 124.917 124.620 0.297 RESID 580 (W): HA 4.041 4.041 4.432 -0.391 RESID 580 (W): C 179.278 179.278 177.333 1.945 RESID 580 (W): CA 62.505 62.505 61.570 0.935 RESID 580 (W): CB 28.518 28.518 29.584 -1.066 RESID 580 (W): H 8.406 8.406 8.085 0.321 RESID 581 (L): N 122.211 122.211 120.013 2.198 RESID 581 (L): HA 3.656 3.656 3.733 -0.077 RESID 581 (L): C 179.119 179.119 178.515 0.604 RESID 581 (L): CA 58.434 58.434 58.442 -0.008 RESID 581 (L): CB 42.539 42.539 41.673 0.866 RESID 581 (L): H 9.012 9.012 8.457 0.555 RESID 582 (D): N 117.724 117.724 117.667 0.057 RESID 582 (D): HA 4.278 4.278 4.264 0.014 RESID 582 (D): C 177.154 177.154 177.991 -0.837 RESID 582 (D): CA 56.794 56.794 57.254 -0.460 RESID 582 (D): CB 41.189 41.189 41.355 -0.166 RESID 582 (D): H 7.665 7.665 7.782 -0.117 RESID 583 (A): N 118.604 118.604 121.086 -2.482 RESID 583 (A): HA 4.288 4.288 4.094 0.194 RESID 583 (A): C 177.776 177.776 178.404 -0.628 RESID 583 (A): CA 52.353 52.353 53.866 -1.513 RESID 583 (A): CB 19.893 19.893 19.184 0.709 RESID 583 (A): H 7.129 7.129 7.314 -0.185 RESID 584 (N): N 118.883 118.883 116.141 2.742 RESID 584 (N): HA 4.671 4.671 4.585 0.086 RESID 584 (N): C 174.761 174.761 175.509 -0.748 RESID 584 (N): CA 52.848 52.848 51.787 1.061 RESID 584 (N): CB 37.968 37.968 36.660 1.308 RESID 584 (N): H 7.284 7.284 8.209 -0.925 RESID 585 (T): N 112.258 112.258 114.856 -2.598 RESID 585 (T): HA 3.967 3.967 4.168 -0.201 RESID 585 (T): C 175.787 175.787 174.751 1.036 RESID 585 (T): CA 65.175 65.175 65.092 0.083 RESID 585 (T): CB 69.336 69.336 68.665 0.671 RESID 585 (T): H 7.615 7.615 7.713 -0.098 RESID 586 (L): N 120.550 120.550 119.738 0.812 RESID 586 (L): HA 4.543 4.543 4.670 -0.127 RESID 586 (L): C 176.635 176.635 176.668 -0.033 RESID 586 (L): CA 53.961 53.961 53.499 0.461 RESID 586 (L): CB 41.072 41.072 40.966 0.106 RESID 586 (L): H 8.254 8.254 7.503 0.751 RESID 587 (A): N 123.048 123.048 123.614 -0.566 RESID 587 (A): HA 4.076 4.076 4.147 -0.071 RESID 587 (A): C 176.356 176.356 177.092 -0.736 RESID 587 (A): CA 52.596 52.596 52.331 0.265 RESID 587 (A): CB 19.431 19.431 19.306 0.125 RESID 587 (A): H 7.124 7.124 7.628 -0.504 RESID 588 (E): N 118.471 118.471 120.154 -1.683 RESID 588 (E): HA 4.360 4.360 4.659 -0.299 RESID 588 (E): C 177.945 177.945 177.960 -0.015 RESID 588 (E): CA 55.737 55.737 55.355 0.382 RESID 588 (E): CB 31.199 31.199 31.159 0.040 RESID 588 (E): H 8.429 8.429 8.274 0.155 RESID 589 (K): N 121.635 121.635 120.858 0.777 RESID 589 (K): HA 4.150 4.150 4.240 -0.090 RESID 589 (K): C 178.445 178.445 177.802 0.643 RESID 589 (K): CA 60.707 60.707 60.124 0.583 RESID 589 (K): CB 32.790 32.790 32.017 0.773 RESID 589 (K): H 8.763 8.763 8.845 -0.082 RESID 590 (D): N 116.537 116.537 117.582 -1.045 RESID 590 (D): HA 4.320 4.320 4.536 -0.216 RESID 590 (D): C 178.649 178.649 178.754 -0.105 RESID 590 (D): CA 57.012 57.012 57.139 -0.126 RESID 590 (D): CB 40.089 40.089 39.782 0.307 RESID 590 (D): H 8.814 8.814 8.850 -0.036 RESID 591 (E): N 119.611 119.611 120.954 -1.343 RESID 591 (E): HA 4.065 4.065 4.192 -0.127 RESID 591 (E): C 179.582 179.582 179.014 0.568 RESID 591 (E): CA 59.513 59.513 59.212 0.301 RESID 591 (E): CB 29.813 29.813 29.256 0.557 RESID 591 (E): H 7.785 7.785 7.799 -0.014 RESID 592 (F): N 117.509 117.509 118.995 -1.486 RESID 592 (F): HA 4.225 4.225 4.463 -0.238 RESID 592 (F): C 178.436 178.436 178.393 0.043 RESID 592 (F): CA 61.611 61.611 62.156 -0.545 RESID 592 (F): CB 38.834 38.834 38.501 0.333 RESID 592 (F): H 7.443 7.443 7.657 -0.214 RESID 593 (E): N 118.501 118.501 119.638 -1.137 RESID 593 (E): HA 4.134 4.134 4.029 0.105 RESID 593 (E): C 178.855 178.855 179.471 -0.616 RESID 593 (E): CA 58.984 58.984 59.668 -0.684 RESID 593 (E): CB 29.067 29.067 29.002 0.065 RESID 593 (E): H 7.952 7.952 8.839 -0.887 RESID 594 (H): N 118.563 118.563 118.431 0.132 RESID 594 (H): HA 4.213 4.213 4.273 -0.060 RESID 594 (H): C 177.856 177.856 177.801 0.055 RESID 594 (H): CA 59.268 59.268 59.840 -0.572 RESID 594 (H): CB 29.037 29.037 29.905 -0.868 RESID 594 (H): H 8.126 8.126 8.454 -0.328 RESID 595 (K): N 119.034 119.034 119.538 -0.504 RESID 595 (K): HA 3.694 3.694 3.934 -0.240 RESID 595 (K): C 178.057 178.057 178.584 -0.527 RESID 595 (K): CA 57.147 57.147 58.682 -1.536 RESID 595 (K): CB 30.777 30.777 31.999 -1.222 RESID 595 (K): H 7.733 7.733 7.785 -0.052 RESID 596 (R): N 120.071 120.071 119.944 0.127 RESID 596 (R): HA 3.648 3.648 3.732 -0.084 RESID 596 (R): C 177.921 177.921 178.063 -0.142 RESID 596 (R): CA 60.178 60.178 59.967 0.211 RESID 596 (R): CB 29.805 29.805 30.082 -0.277 RESID 596 (R): H 8.167 8.167 8.593 -0.426 RESID 597 (K): N 118.731 118.731 118.275 0.456 RESID 597 (K): HA 3.886 3.886 4.172 -0.286 RESID 597 (K): C 178.963 178.963 179.455 -0.492 RESID 597 (K): CA 59.237 59.237 58.308 0.929 RESID 597 (K): CB 31.899 31.899 31.463 0.436 RESID 597 (K): H 7.948 7.948 7.708 0.240 RESID 598 (E): N 118.881 118.881 120.506 -1.625 RESID 598 (E): HA 3.876 3.876 3.958 -0.082 RESID 598 (E): C 179.408 179.408 179.109 0.299 RESID 598 (E): CA 59.385 59.385 59.094 0.290 RESID 598 (E): CB 30.403 30.403 29.528 0.875 RESID 598 (E): H 7.794 7.794 7.653 0.141 RESID 599 (L): N 119.904 119.904 120.538 -0.634 RESID 599 (L): HA 4.070 4.070 3.956 0.114 RESID 599 (L): C 178.814 178.814 178.745 0.069 RESID 599 (L): CA 57.996 57.996 57.842 0.154 RESID 599 (L): CB 42.020 42.020 41.366 0.654 RESID 599 (L): H 7.800 7.800 8.469 -0.669 RESID 600 (E): N 122.446 122.446 119.321 3.125 RESID 600 (E): HA 4.166 4.166 4.042 0.124 RESID 600 (E): C 178.550 178.550 180.098 -1.548 RESID 600 (E): CA 59.731 59.731 59.467 0.264 RESID 600 (E): CB 30.269 30.269 29.399 0.870 RESID 600 (E): H 8.948 8.948 8.397 0.551 RESID 601 (Q): N 116.068 116.068 118.890 -2.822 RESID 601 (Q): HA 3.951 3.951 4.056 -0.105 RESID 601 (Q): C 178.277 178.277 178.040 0.237 RESID 601 (Q): CA 58.526 58.526 58.384 0.142 RESID 601 (Q): CB 28.622 28.622 28.700 -0.078 RESID 601 (Q): H 8.109 8.109 7.912 0.197 RESID 602 (V): N 116.121 116.121 119.901 -3.780 RESID 602 (V): HA 3.805 3.805 3.929 -0.124 RESID 602 (V): C 177.423 177.423 177.223 0.200 RESID 602 (V): CA 65.105 65.105 64.671 0.434 RESID 602 (V): CB 33.177 33.177 32.098 1.079 RESID 602 (V): H 7.171 7.171 7.739 -0.568 RESID 603 (C): N 114.504 114.504 115.469 -0.965 RESID 603 (C): HA 3.998 3.998 4.405 -0.407 RESID 603 (C): C 176.503 176.503 176.378 0.125 RESID 603 (C): CA 63.325 63.325 58.913 4.412 RESID 603 (C): CB 28.665 28.665 26.995 1.670 RESID 603 (C): H 8.138 8.138 8.153 -0.015 RESID 604 (N): N 119.915 119.915 121.504 -1.589 RESID 604 (N): HA 4.574 4.574 4.506 0.068 RESID 604 (N): CA 57.815 57.815 57.644 0.171 RESID 604 (N): CB 35.815 35.815 36.542 -0.727 RESID 604 (N): H 9.045 9.045 8.763 0.282 RESID 605 (P): HA 4.271 4.271 4.288 -0.017 RESID 605 (P): C 177.471 177.471 177.525 -0.054 RESID 605 (P): CA 65.670 65.670 65.535 0.135 RESID 605 (P): CB 31.588 31.588 31.481 0.107 RESID 606 (I): N 115.752 115.752 115.708 0.044 RESID 606 (I): HA 3.818 3.818 4.028 -0.210 RESID 606 (I): C 177.032 177.032 177.873 -0.841 RESID 606 (I): CA 63.318 63.318 64.210 -0.892 RESID 606 (I): CB 39.624 39.624 38.175 1.449 RESID 606 (I): H 6.851 6.851 7.409 -0.558 RESID 607 (I): N 116.042 116.042 122.939 -6.897 RESID 607 (I): HA 4.006 4.006 3.791 0.215 RESID 607 (I): C 177.236 177.236 178.154 -0.918 RESID 607 (I): CA 61.726 61.726 63.967 -2.241 RESID 607 (I): CB 38.302 38.302 37.518 0.784 RESID 607 (I): H 8.032 8.032 8.795 -0.763 RESID 608 (S): N 115.855 115.855 116.332 -0.477 RESID 608 (S): HA 4.277 4.277 4.310 -0.033 RESID 608 (S): C 175.111 175.111 175.688 -0.577 RESID 608 (S): CA 60.134 60.134 60.700 -0.567 RESID 608 (S): CB 63.480 63.480 62.929 0.551 RESID 608 (S): H 8.001 8.001 8.291 -0.290 RESID 609 (G): N 109.991 109.991 108.474 1.517 RESID 609 (G): C 173.508 173.508 173.550 -0.042 RESID 609 (G): CA 45.315 45.315 44.814 0.501 RESID 609 (G): H 7.924 7.924 7.809 0.115 N HA C CA CB H RESID 539 (K): 2.474 -0.128 -0.629 1.044 0.954 -0.052 RESID 540 (N): 0.287 -0.042 0.055 -0.195 0.648 -0.335 RESID 541 (A): -0.684 0.069 0.944 -0.288 -0.432 -0.149 RESID 542 (L): 1.154 0.116 -2.237 -0.377 0.384 -0.746 RESID 543 (E): -0.384 -0.580 -1.224 0.209 0.686 0.061 RESID 544 (S): -3.591 -0.030 -0.524 0.739 0.054 -0.104 RESID 545 (Y): -1.125 0.209 0.080 0.103 0.656 -0.770 RESID 546 (A): -1.773 -0.408 -0.310 0.773 -0.557 -0.141 RESID 547 (F): -2.204 0.034 0.878 -1.416 -0.436 -0.649 RESID 548 (N): 2.331 -0.005 0.703 -0.294 -0.184 -0.060 RESID 549 (M): 3.145 0.054 -1.266 -0.355 1.191 -0.343 RESID 550 (K): -0.670 -0.190 -0.964 0.028 0.518 -0.691 RESID 551 (S): -3.576 -0.087 1.467 -0.127 -0.099 -0.584 RESID 552 (A): 1.742 -0.159 0.595 0.839 -0.909 0.330 RESID 553 (V): -4.019 0.215 -1.045 -1.661 -0.381 -0.089 RESID 554 (E): 1.398 -0.071 0.631 0.554 0.807 -0.295 RESID 555 (D): 0.820 -0.216 1.155 1.520 0.192 0.018 RESID 556 (E): 3.785 -0.151 1.832 1.235 0.156 0.321 RESID 557 (G): 1.671 ----- 0.308 0.951 ----- 0.560 RESID 558 (L): -1.719 -0.201 0.366 -0.054 -0.159 -0.128 RESID 559 (K): 1.298 -0.217 -0.028 -0.223 0.433 -0.163 RESID 560 (G): 6.608 ----- -0.512 0.623 ----- 0.395 RESID 561 (K): -0.743 0.076 -1.058 -0.400 1.069 0.529 RESID 562 (I): -2.786 0.315 0.726 -0.713 0.020 -0.115 RESID 563 (S): 4.966 -0.168 -1.005 0.559 0.200 0.984 RESID 564 (E): -3.377 -0.066 1.381 -0.324 -0.217 -0.084 RESID 565 (A): -0.864 0.048 1.095 -0.599 0.543 0.155 RESID 566 (D): 2.215 0.133 -0.785 -0.483 -0.402 0.083 RESID 567 (K): -0.082 -0.259 -1.239 0.778 0.184 0.175 RESID 568 (K): -0.791 -0.118 -1.457 -0.386 -0.015 -0.685 RESID 569 (K): -1.362 -0.059 1.009 0.673 0.663 -0.365 RESID 570 (V): -2.628 -0.282 0.612 1.060 0.423 -0.314 RESID 571 (L): -0.880 -0.051 1.385 0.072 -0.176 0.489 RESID 572 (D): 1.280 0.037 0.816 -0.530 -1.216 0.823 RESID 573 (K): 1.213 0.157 0.232 -1.416 -0.878 -0.316 RESID 574 (C): -1.098 -0.245 -0.555 1.142 -0.372 0.114 RESID 575 (Q): -1.146 -0.071 -0.629 -0.114 -0.084 -0.122 RESID 576 (E): 1.020 -0.040 0.304 0.349 0.419 0.237 RESID 577 (V): 0.056 -0.073 -0.533 1.395 -0.337 0.116 RESID 578 (I): 1.641 -0.071 0.418 -0.637 -0.072 0.046 RESID 579 (S): 0.811 -0.039 0.454 1.295 0.029 0.161 RESID 580 (W): 0.297 -0.391 1.945 0.935 -1.066 0.321 RESID 581 (L): 2.198 -0.077 0.604 -0.008 0.866 0.555 RESID 582 (D): 0.057 0.014 -0.837 -0.460 -0.166 -0.117 RESID 583 (A): -2.482 0.194 -0.628 -1.513 0.709 -0.185 RESID 584 (N): 2.742 0.086 -0.748 1.061 1.308 -0.925 RESID 585 (T): -2.598 -0.201 1.036 0.083 0.671 -0.098 RESID 586 (L): 0.812 -0.127 -0.033 0.461 0.106 0.751 RESID 587 (A): -0.566 -0.071 -0.736 0.265 0.125 -0.504 RESID 588 (E): -1.683 -0.299 -0.015 0.382 0.040 0.155 RESID 589 (K): 0.777 -0.090 0.643 0.583 0.773 -0.082 RESID 590 (D): -1.045 -0.216 -0.105 -0.126 0.307 -0.036 RESID 591 (E): -1.343 -0.127 0.568 0.301 0.557 -0.014 RESID 592 (F): -1.486 -0.238 0.043 -0.545 0.333 -0.214 RESID 593 (E): -1.137 0.105 -0.616 -0.684 0.065 -0.887 RESID 594 (H): 0.132 -0.060 0.055 -0.572 -0.868 -0.328 RESID 595 (K): -0.504 -0.240 -0.527 -1.536 -1.222 -0.052 RESID 596 (R): 0.127 -0.084 -0.142 0.211 -0.277 -0.426 RESID 597 (K): 0.456 -0.286 -0.492 0.929 0.436 0.240 RESID 598 (E): -1.625 -0.082 0.299 0.290 0.875 0.141 RESID 599 (L): -0.634 0.114 0.069 0.154 0.654 -0.669 RESID 600 (E): 3.125 0.124 -1.548 0.264 0.870 0.551 RESID 601 (Q): -2.822 -0.105 0.237 0.142 -0.078 0.197 RESID 602 (V): -3.780 -0.124 0.200 0.434 1.079 -0.568 RESID 603 (C): -0.965 -0.407 0.125 4.412 1.670 -0.015 RESID 604 (N): -1.589 0.068 ----- 0.171 -0.727 0.282 RESID 605 (P): ----- -0.017 -0.054 0.135 0.107 ----- RESID 606 (I): 0.044 -0.210 -0.841 -0.892 1.449 -0.558 RESID 607 (I): -6.897 0.215 -0.918 -2.241 0.784 -0.763 RESID 608 (S): -0.477 -0.033 -0.577 -0.567 0.551 -0.290 RESID 609 (G): 1.517 ----- -0.042 0.501 ----- 0.115 DATA CS_STAT_INFO N RMS: 2.203 ppm Count: 71 Average Difference: 0.186 +/- 2.211 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 75 Average Difference: 0.085 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.848 ppm Count: 71 Average Difference: 0.010 +/- 0.854 ppm DATA CS_STAT_INFO CA RMS: 0.928 ppm Count: 72 Average Difference: -0.119 +/- 0.927 ppm DATA CS_STAT_INFO CB RMS: 0.654 ppm Count: 69 Average Difference: -0.189 +/- 0.631 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 71 Average Difference: 0.068 +/- 0.414 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.993 2.347 RESID 538 (A): HA 4.107 4.107 3.956 0.151 RESID 538 (A): C 179.658 179.658 178.460 1.198 RESID 538 (A): CA 54.791 54.791 54.964 -0.173 RESID 538 (A): CB 18.607 18.607 18.887 -0.280 RESID 538 (A): H 8.781 8.781 8.092 0.689 RESID 539 (K): N 120.439 120.439 117.893 2.546 RESID 539 (K): HA 3.265 3.265 3.249 0.016 RESID 539 (K): C 177.428 177.428 177.898 -0.470 RESID 539 (K): CA 59.741 59.741 58.781 0.960 RESID 539 (K): CB 32.242 32.242 31.196 1.046 RESID 539 (K): H 8.006 8.006 7.946 0.060 RESID 540 (N): N 117.109 117.109 116.204 0.905 RESID 540 (N): HA 4.381 4.381 4.394 -0.013 RESID 540 (N): C 177.598 177.598 177.423 0.175 RESID 540 (N): CA 55.758 55.758 56.087 -0.329 RESID 540 (N): CB 38.286 38.286 37.648 0.638 RESID 540 (N): H 7.789 7.789 8.173 -0.384 RESID 541 (A): N 122.489 122.489 123.277 -0.788 RESID 541 (A): HA 4.104 4.104 4.184 -0.080 RESID 541 (A): C 180.393 180.393 179.993 0.400 RESID 541 (A): CA 55.036 55.036 54.959 0.077 RESID 541 (A): CB 18.155 18.155 18.469 -0.314 RESID 541 (A): H 8.209 8.209 8.039 0.170 RESID 542 (L): N 120.603 120.603 120.201 0.402 RESID 542 (L): HA 4.193 4.193 4.097 0.096 RESID 542 (L): C 177.015 177.015 178.756 -1.741 RESID 542 (L): CA 57.955 57.955 58.202 -0.247 RESID 542 (L): CB 41.223 41.223 41.177 0.046 RESID 542 (L): H 7.775 7.775 8.623 -0.848 RESID 543 (E): N 119.550 119.550 119.930 -0.380 RESID 543 (E): HA 3.555 3.555 4.131 -0.576 RESID 543 (E): C 177.949 177.949 179.074 -1.125 RESID 543 (E): CA 60.312 60.312 60.117 0.195 RESID 543 (E): CB 30.425 30.425 29.924 0.501 RESID 543 (E): H 8.418 8.418 8.710 -0.292 RESID 544 (S): N 112.181 112.181 115.708 -3.527 RESID 544 (S): HA 4.192 4.192 4.221 -0.029 RESID 544 (S): C 176.285 176.285 176.904 -0.619 RESID 544 (S): CA 61.890 61.890 61.446 0.444 RESID 544 (S): CB 63.000 63.000 62.611 0.389 RESID 544 (S): H 8.313 8.313 8.107 0.206 RESID 545 (Y): N 122.309 122.309 123.630 -1.321 RESID 545 (Y): HA 4.389 4.389 4.144 0.245 RESID 545 (Y): C 177.193 177.193 176.898 0.295 RESID 545 (Y): CA 61.342 61.342 61.718 -0.376 RESID 545 (Y): CB 38.887 38.887 38.199 0.688 RESID 545 (Y): H 7.811 7.811 8.090 -0.279 RESID 546 (A): N 120.404 120.404 122.267 -1.863 RESID 546 (A): HA 3.789 3.789 4.178 -0.389 RESID 546 (A): C 179.480 179.480 179.738 -0.258 RESID 546 (A): CA 55.688 55.688 54.905 0.783 RESID 546 (A): CB 17.626 17.626 18.231 -0.605 RESID 546 (A): H 8.456 8.456 8.046 0.410 RESID 547 (F): N 116.158 116.158 117.950 -1.792 RESID 547 (F): HA 4.145 4.145 4.117 0.028 RESID 547 (F): C 179.133 179.133 177.945 1.188 RESID 547 (F): CA 61.413 61.413 62.691 -1.278 RESID 547 (F): CB 38.280 38.280 38.649 -0.369 RESID 547 (F): H 8.430 8.430 9.174 -0.744 RESID 548 (N): N 120.231 120.231 118.657 1.574 RESID 548 (N): HA 4.419 4.419 4.509 -0.090 RESID 548 (N): C 178.326 178.326 177.903 0.423 RESID 548 (N): CA 55.952 55.952 56.606 -0.654 RESID 548 (N): CB 37.954 37.954 38.712 -0.758 RESID 548 (N): H 8.654 8.654 8.321 0.333 RESID 549 (M): N 121.990 121.990 118.586 3.404 RESID 549 (M): HA 4.278 4.278 4.217 0.061 RESID 549 (M): C 176.929 176.929 178.246 -1.317 RESID 549 (M): CA 57.182 57.182 57.745 -0.563 RESID 549 (M): CB 32.998 32.998 31.785 1.213 RESID 549 (M): H 8.331 8.331 8.165 0.166 RESID 550 (K): N 119.946 119.946 120.994 -1.048 RESID 550 (K): HA 3.715 3.715 3.874 -0.159 RESID 550 (K): C 177.879 177.879 178.913 -1.034 RESID 550 (K): CA 59.971 59.971 60.261 -0.290 RESID 550 (K): CB 32.810 32.810 32.139 0.671 RESID 550 (K): H 7.731 7.731 8.493 -0.762 RESID 551 (S): N 111.477 111.477 114.857 -3.380 RESID 551 (S): HA 4.093 4.093 4.236 -0.143 RESID 551 (S): C 177.031 177.031 176.684 0.347 RESID 551 (S): CA 61.173 61.173 60.981 0.192 RESID 551 (S): CB 63.007 63.007 62.897 0.110 RESID 551 (S): H 7.766 7.766 8.274 -0.508 RESID 552 (A): N 123.689 123.689 123.557 0.132 RESID 552 (A): HA 4.083 4.083 4.132 -0.049 RESID 552 (A): C 180.384 180.384 179.697 0.687 RESID 552 (A): CA 55.288 55.288 54.806 0.482 RESID 552 (A): CB 18.165 18.165 18.524 -0.359 RESID 552 (A): H 8.089 8.089 7.880 0.209 RESID 553 (V): N 109.294 109.294 113.231 -3.937 RESID 553 (V): HA 4.016 4.016 3.872 0.144 RESID 553 (V): C 176.352 176.352 177.522 -1.170 RESID 553 (V): CA 63.758 63.758 65.002 -1.244 RESID 553 (V): CB 31.652 31.652 32.056 -0.404 RESID 553 (V): H 7.560 7.560 7.626 -0.066 RESID 554 (E): N 118.414 118.414 117.078 1.336 RESID 554 (E): HA 4.215 4.215 4.237 -0.022 RESID 554 (E): C 176.794 176.794 176.703 0.091 RESID 554 (E): CA 56.744 56.744 56.502 0.242 RESID 554 (E): CB 30.159 30.159 29.152 1.007 RESID 554 (E): H 7.389 7.389 7.841 -0.452 RESID 555 (D): N 120.735 120.735 120.742 -0.007 RESID 555 (D): HA 4.367 4.367 4.500 -0.133 RESID 555 (D): C 178.171 178.171 177.276 0.895 RESID 555 (D): CA 55.867 55.867 54.571 1.296 RESID 555 (D): CB 42.874 42.874 42.178 0.696 RESID 555 (D): H 7.224 7.224 7.554 -0.330 RESID 556 (E): N 126.927 126.927 125.363 1.564 RESID 556 (E): HA 3.981 3.981 4.149 -0.168 RESID 556 (E): C 178.691 178.691 177.034 1.657 RESID 556 (E): CA 59.144 59.144 58.187 0.957 RESID 556 (E): CB 29.550 29.550 28.826 0.724 RESID 556 (E): H 9.007 9.007 8.702 0.305 RESID 557 (G): N 108.255 108.255 107.468 0.787 RESID 557 (G): C 175.344 175.344 175.224 0.120 RESID 557 (G): CA 46.408 46.408 45.625 0.783 RESID 557 (G): H 9.031 9.031 8.851 0.180 RESID 558 (L): N 119.463 119.463 121.588 -2.125 RESID 558 (L): HA 4.346 4.346 4.231 0.116 RESID 558 (L): C 177.893 177.893 176.277 1.616 RESID 558 (L): CA 54.920 54.920 55.285 -0.365 RESID 558 (L): CB 42.386 42.386 42.437 -0.050 RESID 558 (L): H 7.606 7.606 8.112 -0.506 RESID 559 (K): N 120.994 120.994 119.364 1.630 RESID 559 (K): HA 4.072 4.072 4.171 -0.099 RESID 559 (K): C 177.830 177.830 176.542 1.288 RESID 559 (K): CA 58.477 58.477 57.582 0.895 RESID 559 (K): CB 32.359 32.359 31.096 1.263 RESID 559 (K): H 7.572 7.572 7.789 -0.217 RESID 560 (G): N 111.895 111.895 114.034 -2.139 RESID 560 (G): C 174.451 174.451 175.194 -0.743 RESID 560 (G): CA 45.586 45.586 45.014 0.572 RESID 560 (G): H 8.770 8.770 8.085 0.685 RESID 561 (K): N 118.925 118.925 120.969 -2.044 RESID 561 (K): HA 4.336 4.336 4.254 0.082 RESID 561 (K): C 175.860 175.860 176.936 -1.076 RESID 561 (K): CA 56.866 56.866 57.503 -0.637 RESID 561 (K): CB 34.201 34.201 33.280 0.921 RESID 561 (K): H 8.116 8.116 7.944 0.172 RESID 562 (I): N 116.463 116.463 119.755 -3.292 RESID 562 (I): HA 4.498 4.498 4.260 0.238 RESID 562 (I): C 174.838 174.838 174.488 0.350 RESID 562 (I): CA 59.388 59.388 59.624 -0.236 RESID 562 (I): CB 40.669 40.669 40.475 0.194 RESID 562 (I): H 7.430 7.430 7.694 -0.264 RESID 563 (S): N 124.501 124.501 119.931 4.570 RESID 563 (S): HA 4.404 4.404 4.471 -0.067 RESID 563 (S): C 174.870 174.870 175.611 -0.741 RESID 563 (S): CA 57.432 57.432 57.822 -0.390 RESID 563 (S): CB 64.793 64.793 64.207 0.586 RESID 563 (S): H 9.375 9.375 8.667 0.708 RESID 564 (E): N 122.048 122.048 127.010 -4.962 RESID 564 (E): HA 3.900 3.900 4.026 -0.126 RESID 564 (E): C 179.396 179.396 177.622 1.774 RESID 564 (E): CA 59.714 59.714 59.396 0.318 RESID 564 (E): CB 29.218 29.218 28.696 0.522 RESID 564 (E): H 8.970 8.970 8.966 0.004 RESID 565 (A): N 120.829 120.829 122.222 -1.393 RESID 565 (A): HA 4.046 4.046 4.003 0.043 RESID 565 (A): C 180.524 180.524 179.555 0.969 RESID 565 (A): CA 55.038 55.038 55.283 -0.245 RESID 565 (A): CB 18.463 18.463 18.133 0.330 RESID 565 (A): H 8.465 8.465 7.810 0.655 RESID 566 (D): N 121.111 121.111 119.071 2.040 RESID 566 (D): HA 4.439 4.439 4.317 0.122 RESID 566 (D): C 177.738 177.738 178.539 -0.801 RESID 566 (D): CA 57.306 57.306 58.484 -1.178 RESID 566 (D): CB 39.955 39.955 40.484 -0.529 RESID 566 (D): H 7.835 7.835 7.705 0.130 RESID 567 (K): N 121.278 121.278 121.033 0.245 RESID 567 (K): HA 3.593 3.593 3.835 -0.242 RESID 567 (K): C 177.700 177.700 178.734 -1.034 RESID 567 (K): CA 60.553 60.553 59.752 0.801 RESID 567 (K): CB 32.596 32.596 32.482 0.114 RESID 567 (K): H 8.379 8.379 8.214 0.165 RESID 568 (K): N 117.531 117.531 118.572 -1.041 RESID 568 (K): HA 3.839 3.839 3.966 -0.127 RESID 568 (K): C 177.391 177.391 178.841 -1.450 RESID 568 (K): CA 59.407 59.407 59.905 -0.498 RESID 568 (K): CB 32.481 32.481 32.521 -0.040 RESID 568 (K): H 7.846 7.846 8.421 -0.575 RESID 569 (K): N 118.376 118.376 119.823 -1.447 RESID 569 (K): HA 3.999 3.999 4.027 -0.028 RESID 569 (K): C 180.064 180.064 179.002 1.062 RESID 569 (K): CA 59.953 59.953 59.353 0.600 RESID 569 (K): CB 32.854 32.854 32.189 0.665 RESID 569 (K): H 7.647 7.647 8.133 -0.486 RESID 570 (V): N 118.353 118.353 120.822 -2.469 RESID 570 (V): HA 3.474 3.474 3.763 -0.289 RESID 570 (V): C 178.019 178.019 177.426 0.593 RESID 570 (V): CA 66.952 66.952 65.873 1.079 RESID 570 (V): CB 32.533 32.533 32.107 0.426 RESID 570 (V): H 7.638 7.638 7.906 -0.268 RESID 571 (L): N 120.671 120.671 121.418 -0.747 RESID 571 (L): HA 3.790 3.790 3.822 -0.032 RESID 571 (L): C 180.444 180.444 178.754 1.690 RESID 571 (L): CA 58.913 58.913 58.843 0.070 RESID 571 (L): CB 41.208 41.208 41.249 -0.041 RESID 571 (L): H 8.693 8.693 8.134 0.559 RESID 572 (D): N 120.071 120.071 119.370 0.701 RESID 572 (D): HA 4.319 4.319 4.270 0.049 RESID 572 (D): C 179.345 179.345 178.601 0.744 RESID 572 (D): CA 57.283 57.283 58.059 -0.776 RESID 572 (D): CB 39.676 39.676 40.969 -1.294 RESID 572 (D): H 9.265 9.265 8.560 0.705 RESID 573 (K): N 121.858 121.858 120.730 1.128 RESID 573 (K): HA 4.260 4.260 4.102 0.158 RESID 573 (K): C 178.856 178.856 178.945 -0.089 RESID 573 (K): CA 57.061 57.061 58.677 -1.616 RESID 573 (K): CB 30.986 30.986 31.876 -0.890 RESID 573 (K): H 7.674 7.674 8.092 -0.418 RESID 574 (C): N 117.635 117.635 118.637 -1.002 RESID 574 (C): HA 3.863 3.863 4.123 -0.260 RESID 574 (C): C 176.479 176.479 177.044 -0.565 RESID 574 (C): CA 65.570 65.570 64.288 1.282 RESID 574 (C): CB 26.680 26.680 26.963 -0.283 RESID 574 (C): H 8.818 8.818 8.765 0.053 RESID 575 (Q): N 118.089 118.089 118.866 -0.777 RESID 575 (Q): HA 3.959 3.959 4.001 -0.042 RESID 575 (Q): C 178.023 178.023 178.416 -0.393 RESID 575 (Q): CA 58.669 58.669 58.729 -0.060 RESID 575 (Q): CB 28.090 28.090 28.020 0.070 RESID 575 (Q): H 8.203 8.203 8.459 -0.256 RESID 576 (E): N 121.535 121.535 120.651 0.884 RESID 576 (E): HA 3.992 3.992 4.075 -0.083 RESID 576 (E): C 179.586 179.586 179.092 0.494 RESID 576 (E): CA 59.889 59.889 59.819 0.070 RESID 576 (E): CB 30.013 30.013 29.654 0.359 RESID 576 (E): H 8.074 8.074 7.962 0.112 RESID 577 (V): N 120.038 120.038 120.221 -0.183 RESID 577 (V): HA 3.711 3.711 3.821 -0.110 RESID 577 (V): C 177.102 177.102 178.055 -0.953 RESID 577 (V): CA 67.120 67.120 65.634 1.486 RESID 577 (V): CB 31.532 31.532 31.924 -0.392 RESID 577 (V): H 8.144 8.144 8.092 0.052 RESID 578 (I): N 122.306 122.306 120.836 1.470 RESID 578 (I): HA 3.697 3.697 3.752 -0.055 RESID 578 (I): C 178.491 178.491 177.893 0.598 RESID 578 (I): CA 65.618 65.618 65.993 -0.376 RESID 578 (I): CB 37.687 37.687 37.701 -0.014 RESID 578 (I): H 8.504 8.504 8.616 -0.112 RESID 579 (S): N 115.928 115.928 115.629 0.299 RESID 579 (S): HA 4.265 4.265 4.303 -0.038 RESID 579 (S): C 177.129 177.129 176.573 0.556 RESID 579 (S): CA 62.208 62.208 61.416 0.792 RESID 579 (S): CB 62.906 62.906 62.756 0.150 RESID 579 (S): H 8.562 8.562 8.447 0.115 RESID 580 (W): N 124.917 124.917 125.353 -0.436 RESID 580 (W): HA 4.041 4.041 4.392 -0.351 RESID 580 (W): C 179.278 179.278 177.619 1.659 RESID 580 (W): CA 62.505 62.505 61.654 0.851 RESID 580 (W): CB 28.518 28.518 29.380 -0.862 RESID 580 (W): H 8.406 8.406 8.131 0.275 RESID 581 (L): N 122.211 122.211 120.034 2.177 RESID 581 (L): HA 3.656 3.656 3.760 -0.104 RESID 581 (L): C 179.119 179.119 179.396 -0.277 RESID 581 (L): CA 58.434 58.434 58.008 0.426 RESID 581 (L): CB 42.539 42.539 41.828 0.711 RESID 581 (L): H 9.012 9.012 8.572 0.440 RESID 582 (D): N 117.724 117.724 118.418 -0.694 RESID 582 (D): HA 4.278 4.278 4.355 -0.077 RESID 582 (D): C 177.154 177.154 177.956 -0.802 RESID 582 (D): CA 56.794 56.794 56.931 -0.137 RESID 582 (D): CB 41.189 41.189 41.017 0.172 RESID 582 (D): H 7.665 7.665 7.940 -0.275 RESID 583 (A): N 118.604 118.604 120.409 -1.805 RESID 583 (A): HA 4.288 4.288 4.178 0.110 RESID 583 (A): C 177.776 177.776 177.897 -0.121 RESID 583 (A): CA 52.353 52.353 53.900 -1.547 RESID 583 (A): CB 19.893 19.893 19.230 0.663 RESID 583 (A): H 7.129 7.129 7.418 -0.289 RESID 584 (N): N 118.883 118.883 116.621 2.262 RESID 584 (N): HA 4.671 4.671 4.856 -0.185 RESID 584 (N): C 174.761 174.761 175.546 -0.785 RESID 584 (N): CA 52.848 52.848 51.630 1.218 RESID 584 (N): CB 37.968 37.968 37.756 0.212 RESID 584 (N): H 7.284 7.284 7.834 -0.550 RESID 585 (T): N 112.258 112.258 113.109 -0.851 RESID 585 (T): HA 3.967 3.967 4.210 -0.243 RESID 585 (T): C 175.787 175.787 175.122 0.665 RESID 585 (T): CA 65.175 65.175 64.315 0.860 RESID 585 (T): CB 69.336 69.336 68.951 0.385 RESID 585 (T): H 7.615 7.615 7.844 -0.229 RESID 586 (L): N 120.550 120.550 119.856 0.694 RESID 586 (L): HA 4.543 4.543 4.513 0.030 RESID 586 (L): C 176.635 176.635 176.972 -0.337 RESID 586 (L): CA 53.961 53.961 54.055 -0.094 RESID 586 (L): CB 41.072 41.072 40.415 0.657 RESID 586 (L): H 8.254 8.254 7.767 0.487 RESID 587 (A): N 123.048 123.048 123.307 -0.259 RESID 587 (A): HA 4.076 4.076 4.138 -0.062 RESID 587 (A): C 176.356 176.356 177.158 -0.802 RESID 587 (A): CA 52.596 52.596 51.987 0.609 RESID 587 (A): CB 19.431 19.431 19.351 0.080 RESID 587 (A): H 7.124 7.124 7.158 -0.034 RESID 588 (E): N 118.471 118.471 121.033 -2.562 RESID 588 (E): HA 4.360 4.360 4.463 -0.103 RESID 588 (E): C 177.945 177.945 178.385 -0.440 RESID 588 (E): CA 55.737 55.737 55.757 -0.020 RESID 588 (E): CB 31.199 31.199 30.871 0.328 RESID 588 (E): H 8.429 8.429 8.310 0.119 RESID 589 (K): N 121.635 121.635 120.978 0.657 RESID 589 (K): HA 4.150 4.150 4.241 -0.091 RESID 589 (K): C 178.445 178.445 178.348 0.097 RESID 589 (K): CA 60.707 60.707 59.986 0.721 RESID 589 (K): CB 32.790 32.790 32.165 0.625 RESID 589 (K): H 8.763 8.763 8.819 -0.056 RESID 590 (D): N 116.537 116.537 119.290 -2.753 RESID 590 (D): HA 4.320 4.320 4.253 0.067 RESID 590 (D): C 178.649 178.649 178.424 0.225 RESID 590 (D): CA 57.012 57.012 57.749 -0.737 RESID 590 (D): CB 40.089 40.089 39.919 0.170 RESID 590 (D): H 8.814 8.814 8.625 0.189 RESID 591 (E): N 119.611 119.611 119.910 -0.299 RESID 591 (E): HA 4.065 4.065 4.175 -0.110 RESID 591 (E): C 179.582 179.582 178.830 0.752 RESID 591 (E): CA 59.513 59.513 59.152 0.361 RESID 591 (E): CB 29.813 29.813 29.493 0.320 RESID 591 (E): H 7.785 7.785 7.790 -0.005 RESID 592 (F): N 117.509 117.509 118.813 -1.304 RESID 592 (F): HA 4.225 4.225 4.389 -0.164 RESID 592 (F): C 178.436 178.436 178.390 0.046 RESID 592 (F): CA 61.611 61.611 61.549 0.062 RESID 592 (F): CB 38.834 38.834 38.514 0.320 RESID 592 (F): H 7.443 7.443 7.441 0.002 RESID 593 (E): N 118.501 118.501 119.606 -1.105 RESID 593 (E): HA 4.134 4.134 3.960 0.174 RESID 593 (E): C 178.855 178.855 179.338 -0.483 RESID 593 (E): CA 58.984 58.984 59.569 -0.585 RESID 593 (E): CB 29.067 29.067 28.866 0.201 RESID 593 (E): H 7.952 7.952 8.312 -0.360 RESID 594 (H): N 118.563 118.563 118.951 -0.388 RESID 594 (H): HA 4.213 4.213 4.206 0.007 RESID 594 (H): C 177.856 177.856 177.717 0.139 RESID 594 (H): CA 59.268 59.268 58.721 0.548 RESID 594 (H): CB 29.037 29.037 29.797 -0.760 RESID 594 (H): H 8.126 8.126 8.151 -0.025 RESID 595 (K): N 119.034 119.034 119.448 -0.414 RESID 595 (K): HA 3.694 3.694 4.021 -0.327 RESID 595 (K): C 178.057 178.057 178.464 -0.407 RESID 595 (K): CA 57.147 57.147 57.998 -0.851 RESID 595 (K): CB 30.777 30.777 31.598 -0.821 RESID 595 (K): H 7.733 7.733 8.051 -0.318 RESID 596 (R): N 120.071 120.071 119.238 0.833 RESID 596 (R): HA 3.648 3.648 3.735 -0.087 RESID 596 (R): C 177.921 177.921 178.282 -0.361 RESID 596 (R): CA 60.178 60.178 59.648 0.530 RESID 596 (R): CB 29.805 29.805 29.943 -0.138 RESID 596 (R): H 8.167 8.167 8.263 -0.096 RESID 597 (K): N 118.731 118.731 118.483 0.248 RESID 597 (K): HA 3.886 3.886 4.047 -0.161 RESID 597 (K): C 178.963 178.963 179.105 -0.142 RESID 597 (K): CA 59.237 59.237 58.472 0.765 RESID 597 (K): CB 31.899 31.899 31.639 0.260 RESID 597 (K): H 7.948 7.948 7.636 0.312 RESID 598 (E): N 118.881 118.881 120.596 -1.715 RESID 598 (E): HA 3.876 3.876 3.951 -0.075 RESID 598 (E): C 179.408 179.408 179.093 0.315 RESID 598 (E): CA 59.385 59.385 59.131 0.254 RESID 598 (E): CB 30.403 30.403 29.535 0.868 RESID 598 (E): H 7.794 7.794 7.658 0.136 RESID 599 (L): N 119.904 119.904 120.326 -0.422 RESID 599 (L): HA 4.070 4.070 3.951 0.119 RESID 599 (L): C 178.814 178.814 178.444 0.370 RESID 599 (L): CA 57.996 57.996 57.589 0.407 RESID 599 (L): CB 42.020 42.020 41.430 0.590 RESID 599 (L): H 7.800 7.800 8.392 -0.592 RESID 600 (E): N 122.446 122.446 119.835 2.611 RESID 600 (E): HA 4.166 4.166 4.086 0.080 RESID 600 (E): C 178.550 178.550 179.869 -1.319 RESID 600 (E): CA 59.731 59.731 59.463 0.268 RESID 600 (E): CB 30.269 30.269 29.523 0.746 RESID 600 (E): H 8.948 8.948 8.007 0.941 RESID 601 (Q): N 116.068 116.068 118.169 -2.101 RESID 601 (Q): HA 3.951 3.951 4.083 -0.132 RESID 601 (Q): C 178.277 178.277 178.094 0.183 RESID 601 (Q): CA 58.526 58.526 58.239 0.287 RESID 601 (Q): CB 28.622 28.622 28.808 -0.186 RESID 601 (Q): H 8.109 8.109 7.825 0.284 RESID 602 (V): N 116.121 116.121 118.541 -2.420 RESID 602 (V): HA 3.805 3.805 3.967 -0.162 RESID 602 (V): C 177.423 177.423 177.337 0.086 RESID 602 (V): CA 65.105 65.105 64.803 0.302 RESID 602 (V): CB 33.177 33.177 32.220 0.957 RESID 602 (V): H 7.171 7.171 7.613 -0.442 RESID 603 (C): N 114.504 114.504 116.062 -1.558 RESID 603 (C): HA 3.998 3.998 4.392 -0.394 RESID 603 (C): C 176.503 176.503 176.317 0.186 RESID 603 (C): CA 63.325 63.325 58.986 4.339 RESID 603 (C): CB 28.665 28.665 26.684 1.981 RESID 603 (C): H 8.138 8.138 8.201 -0.063 RESID 604 (N): N 119.915 119.915 121.232 -1.317 RESID 604 (N): HA 4.574 4.574 4.482 0.092 RESID 604 (N): CA 57.815 57.815 58.113 -0.298 RESID 604 (N): CB 35.815 35.815 36.772 -0.957 RESID 604 (N): H 9.045 9.045 8.634 0.411 RESID 605 (P): HA 4.271 4.271 4.241 0.030 RESID 605 (P): C 177.471 177.471 177.764 -0.293 RESID 605 (P): CA 65.670 65.670 65.435 0.235 RESID 605 (P): CB 31.588 31.588 31.170 0.418 RESID 606 (I): N 115.752 115.752 114.311 1.441 RESID 606 (I): HA 3.818 3.818 4.013 -0.195 RESID 606 (I): C 177.032 177.032 177.843 -0.811 RESID 606 (I): CA 63.318 63.318 64.082 -0.764 RESID 606 (I): CB 39.624 39.624 38.164 1.460 RESID 606 (I): H 6.851 6.851 7.325 -0.474 RESID 607 (I): N 116.042 116.042 122.286 -6.244 RESID 607 (I): HA 4.006 4.006 3.795 0.211 RESID 607 (I): C 177.236 177.236 178.541 -1.305 RESID 607 (I): CA 61.726 61.726 63.967 -2.241 RESID 607 (I): CB 38.302 38.302 37.159 1.143 RESID 607 (I): H 8.032 8.032 8.850 -0.818 RESID 608 (S): N 115.855 115.855 116.572 -0.717 RESID 608 (S): HA 4.277 4.277 4.286 -0.009 RESID 608 (S): C 175.111 175.111 175.607 -0.496 RESID 608 (S): CA 60.134 60.134 60.441 -0.308 RESID 608 (S): CB 63.480 63.480 63.077 0.403 RESID 608 (S): H 8.001 8.001 8.457 -0.456 RESID 609 (G): N 109.991 109.991 107.786 2.205 RESID 609 (G): C 173.508 173.508 173.950 -0.442 RESID 609 (G): CA 45.315 45.315 44.776 0.539 RESID 609 (G): H 7.924 7.924 7.745 0.179 N HA C CA CB H RESID 539 (K): 2.546 0.016 -0.470 0.960 1.046 0.060 RESID 540 (N): 0.905 -0.013 0.175 -0.329 0.638 -0.384 RESID 541 (A): -0.788 -0.080 0.400 0.077 -0.314 0.170 RESID 542 (L): 0.402 0.096 -1.741 -0.247 0.046 -0.848 RESID 543 (E): -0.380 -0.576 -1.125 0.195 0.501 -0.292 RESID 544 (S): -3.527 -0.029 -0.619 0.444 0.389 0.206 RESID 545 (Y): -1.321 0.245 0.295 -0.376 0.688 -0.279 RESID 546 (A): -1.863 -0.389 -0.258 0.783 -0.605 0.410 RESID 547 (F): -1.792 0.028 1.188 -1.278 -0.369 -0.744 RESID 548 (N): 1.574 -0.090 0.423 -0.654 -0.758 0.333 RESID 549 (M): 3.404 0.061 -1.317 -0.563 1.213 0.166 RESID 550 (K): -1.048 -0.159 -1.034 -0.290 0.671 -0.762 RESID 551 (S): -3.380 -0.143 0.347 0.192 0.110 -0.508 RESID 552 (A): 0.132 -0.049 0.687 0.482 -0.359 0.209 RESID 553 (V): -3.937 0.144 -1.170 -1.244 -0.404 -0.066 RESID 554 (E): 1.336 -0.022 0.091 0.242 1.007 -0.452 RESID 555 (D): -0.007 -0.133 0.895 1.296 0.696 -0.330 RESID 556 (E): 1.564 -0.168 1.657 0.957 0.724 0.305 RESID 557 (G): 0.787 ----- 0.120 0.783 ----- 0.180 RESID 558 (L): -2.125 0.116 1.616 -0.365 -0.050 -0.506 RESID 559 (K): 1.630 -0.099 1.288 0.895 1.263 -0.217 RESID 560 (G): -2.139 ----- -0.743 0.572 ----- 0.685 RESID 561 (K): -2.044 0.082 -1.076 -0.637 0.921 0.172 RESID 562 (I): -3.292 0.238 0.350 -0.236 0.194 -0.264 RESID 563 (S): 4.570 -0.067 -0.741 -0.390 0.586 0.708 RESID 564 (E): -4.962 -0.126 1.774 0.318 0.522 0.004 RESID 565 (A): -1.393 0.043 0.969 -0.245 0.330 0.655 RESID 566 (D): 2.040 0.122 -0.801 -1.178 -0.529 0.130 RESID 567 (K): 0.245 -0.242 -1.034 0.801 0.114 0.165 RESID 568 (K): -1.041 -0.127 -1.450 -0.498 -0.040 -0.575 RESID 569 (K): -1.447 -0.028 1.062 0.600 0.665 -0.486 RESID 570 (V): -2.469 -0.289 0.593 1.079 0.426 -0.268 RESID 571 (L): -0.747 -0.032 1.690 0.070 -0.041 0.559 RESID 572 (D): 0.701 0.049 0.744 -0.776 -1.294 0.705 RESID 573 (K): 1.128 0.158 -0.089 -1.616 -0.890 -0.418 RESID 574 (C): -1.002 -0.260 -0.565 1.282 -0.283 0.053 RESID 575 (Q): -0.777 -0.042 -0.393 -0.060 0.070 -0.256 RESID 576 (E): 0.884 -0.083 0.494 0.070 0.359 0.112 RESID 577 (V): -0.183 -0.110 -0.953 1.486 -0.392 0.052 RESID 578 (I): 1.470 -0.055 0.598 -0.376 -0.014 -0.112 RESID 579 (S): 0.299 -0.038 0.556 0.792 0.150 0.115 RESID 580 (W): -0.436 -0.351 1.659 0.851 -0.862 0.275 RESID 581 (L): 2.177 -0.104 -0.277 0.426 0.711 0.440 RESID 582 (D): -0.694 -0.077 -0.802 -0.137 0.172 -0.275 RESID 583 (A): -1.805 0.110 -0.121 -1.547 0.663 -0.289 RESID 584 (N): 2.262 -0.185 -0.785 1.218 0.212 -0.550 RESID 585 (T): -0.851 -0.243 0.665 0.860 0.385 -0.229 RESID 586 (L): 0.694 0.030 -0.337 -0.094 0.657 0.487 RESID 587 (A): -0.259 -0.062 -0.802 0.609 0.080 -0.034 RESID 588 (E): -2.562 -0.103 -0.440 -0.020 0.328 0.119 RESID 589 (K): 0.657 -0.091 0.097 0.721 0.625 -0.056 RESID 590 (D): -2.753 0.067 0.225 -0.737 0.170 0.189 RESID 591 (E): -0.299 -0.110 0.752 0.361 0.320 -0.005 RESID 592 (F): -1.304 -0.164 0.046 0.062 0.320 0.002 RESID 593 (E): -1.105 0.174 -0.483 -0.585 0.201 -0.360 RESID 594 (H): -0.388 0.007 0.139 0.548 -0.760 -0.025 RESID 595 (K): -0.414 -0.327 -0.407 -0.851 -0.821 -0.318 RESID 596 (R): 0.833 -0.087 -0.361 0.530 -0.138 -0.096 RESID 597 (K): 0.248 -0.161 -0.142 0.765 0.260 0.312 RESID 598 (E): -1.715 -0.075 0.315 0.254 0.868 0.136 RESID 599 (L): -0.422 0.119 0.370 0.407 0.590 -0.592 RESID 600 (E): 2.611 0.080 -1.319 0.268 0.746 0.941 RESID 601 (Q): -2.101 -0.132 0.183 0.287 -0.186 0.284 RESID 602 (V): -2.420 -0.162 0.086 0.302 0.957 -0.442 RESID 603 (C): -1.558 -0.394 0.186 4.339 1.981 -0.063 RESID 604 (N): -1.317 0.092 ----- -0.298 -0.957 0.411 RESID 605 (P): ----- 0.030 -0.293 0.235 0.418 ----- RESID 606 (I): 1.441 -0.195 -0.811 -0.764 1.460 -0.474 RESID 607 (I): -6.244 0.211 -1.305 -2.241 1.143 -0.818 RESID 608 (S): -0.717 -0.009 -0.496 -0.308 0.403 -0.456 RESID 609 (G): 2.205 ----- -0.442 0.539 ----- 0.179 DATA CS_STAT_INFO N RMS: 1.989 ppm Count: 71 Average Difference: 0.422 +/- 1.957 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 75 Average Difference: 0.060 +/- 0.162 ppm DATA CS_STAT_INFO C RMS: 0.839 ppm Count: 71 Average Difference: 0.018 +/- 0.845 ppm DATA CS_STAT_INFO CA RMS: 0.899 ppm Count: 72 Average Difference: -0.123 +/- 0.896 ppm DATA CS_STAT_INFO CB RMS: 0.665 ppm Count: 69 Average Difference: -0.241 +/- 0.625 ppm DATA CS_STAT_INFO HN RMS: 0.404 ppm Count: 71 Average Difference: 0.031 +/- 0.406 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.981 2.359 RESID 538 (A): HA 4.107 4.107 3.968 0.139 RESID 538 (A): C 179.658 179.658 178.394 1.264 RESID 538 (A): CA 54.791 54.791 54.331 0.460 RESID 538 (A): CB 18.607 18.607 18.483 0.124 RESID 538 (A): H 8.781 8.781 8.093 0.688 RESID 539 (K): N 120.439 120.439 117.132 3.307 RESID 539 (K): HA 3.265 3.265 3.414 -0.149 RESID 539 (K): C 177.428 177.428 177.988 -0.560 RESID 539 (K): CA 59.741 59.741 58.617 1.124 RESID 539 (K): CB 32.242 32.242 31.633 0.609 RESID 539 (K): H 8.006 8.006 7.734 0.272 RESID 540 (N): N 117.109 117.109 117.730 -0.621 RESID 540 (N): HA 4.381 4.381 4.419 -0.038 RESID 540 (N): C 177.598 177.598 177.386 0.212 RESID 540 (N): CA 55.758 55.758 55.989 -0.231 RESID 540 (N): CB 38.286 38.286 37.727 0.559 RESID 540 (N): H 7.789 7.789 7.770 0.019 RESID 541 (A): N 122.489 122.489 123.318 -0.829 RESID 541 (A): HA 4.104 4.104 4.165 -0.061 RESID 541 (A): C 180.393 180.393 179.969 0.424 RESID 541 (A): CA 55.036 55.036 54.966 0.070 RESID 541 (A): CB 18.155 18.155 18.474 -0.318 RESID 541 (A): H 8.209 8.209 7.430 0.779 RESID 542 (L): N 120.603 120.603 119.973 0.630 RESID 542 (L): HA 4.193 4.193 4.125 0.068 RESID 542 (L): C 177.015 177.015 178.816 -1.801 RESID 542 (L): CA 57.955 57.955 58.117 -0.162 RESID 542 (L): CB 41.223 41.223 41.079 0.144 RESID 542 (L): H 7.775 7.775 8.533 -0.758 RESID 543 (E): N 119.550 119.550 119.920 -0.370 RESID 543 (E): HA 3.555 3.555 4.149 -0.594 RESID 543 (E): C 177.949 177.949 179.144 -1.195 RESID 543 (E): CA 60.312 60.312 60.262 0.050 RESID 543 (E): CB 30.425 30.425 29.836 0.589 RESID 543 (E): H 8.418 8.418 8.658 -0.240 RESID 544 (S): N 112.181 112.181 116.057 -3.876 RESID 544 (S): HA 4.192 4.192 4.246 -0.054 RESID 544 (S): C 176.285 176.285 176.726 -0.441 RESID 544 (S): CA 61.890 61.890 62.068 -0.178 RESID 544 (S): CB 63.000 63.000 63.112 -0.112 RESID 544 (S): H 8.313 8.313 8.075 0.238 RESID 545 (Y): N 122.309 122.309 123.579 -1.270 RESID 545 (Y): HA 4.389 4.389 4.173 0.216 RESID 545 (Y): C 177.193 177.193 176.890 0.303 RESID 545 (Y): CA 61.342 61.342 61.575 -0.233 RESID 545 (Y): CB 38.887 38.887 38.414 0.473 RESID 545 (Y): H 7.811 7.811 8.146 -0.335 RESID 546 (A): N 120.404 120.404 122.282 -1.878 RESID 546 (A): HA 3.789 3.789 4.173 -0.384 RESID 546 (A): C 179.480 179.480 179.652 -0.172 RESID 546 (A): CA 55.688 55.688 54.916 0.772 RESID 546 (A): CB 17.626 17.626 18.197 -0.571 RESID 546 (A): H 8.456 8.456 8.834 -0.378 RESID 547 (F): N 116.158 116.158 118.049 -1.891 RESID 547 (F): HA 4.145 4.145 4.122 0.023 RESID 547 (F): C 179.133 179.133 177.889 1.244 RESID 547 (F): CA 61.413 61.413 62.802 -1.389 RESID 547 (F): CB 38.280 38.280 38.817 -0.537 RESID 547 (F): H 8.430 8.430 9.012 -0.582 RESID 548 (N): N 120.231 120.231 118.725 1.506 RESID 548 (N): HA 4.419 4.419 4.462 -0.043 RESID 548 (N): C 178.326 178.326 177.835 0.491 RESID 548 (N): CA 55.952 55.952 56.668 -0.716 RESID 548 (N): CB 37.954 37.954 38.531 -0.577 RESID 548 (N): H 8.654 8.654 8.124 0.530 RESID 549 (M): N 121.990 121.990 118.474 3.516 RESID 549 (M): HA 4.278 4.278 4.177 0.101 RESID 549 (M): C 176.929 176.929 178.203 -1.274 RESID 549 (M): CA 57.182 57.182 57.831 -0.649 RESID 549 (M): CB 32.998 32.998 31.736 1.262 RESID 549 (M): H 8.331 8.331 8.193 0.138 RESID 550 (K): N 119.946 119.946 120.925 -0.979 RESID 550 (K): HA 3.715 3.715 3.863 -0.148 RESID 550 (K): C 177.879 177.879 178.907 -1.028 RESID 550 (K): CA 59.971 59.971 60.170 -0.199 RESID 550 (K): CB 32.810 32.810 32.103 0.707 RESID 550 (K): H 7.731 7.731 8.273 -0.542 RESID 551 (S): N 111.477 111.477 114.910 -3.433 RESID 551 (S): HA 4.093 4.093 4.235 -0.142 RESID 551 (S): C 177.031 177.031 176.368 0.663 RESID 551 (S): CA 61.173 61.173 61.098 0.075 RESID 551 (S): CB 63.007 63.007 63.114 -0.107 RESID 551 (S): H 7.766 7.766 8.316 -0.549 RESID 552 (A): N 123.689 123.689 122.856 0.833 RESID 552 (A): HA 4.083 4.083 4.128 -0.045 RESID 552 (A): C 180.384 180.384 180.180 0.204 RESID 552 (A): CA 55.288 55.288 54.764 0.523 RESID 552 (A): CB 18.165 18.165 18.686 -0.521 RESID 552 (A): H 8.089 8.089 7.957 0.132 RESID 553 (V): N 109.294 109.294 113.893 -4.599 RESID 553 (V): HA 4.016 4.016 3.822 0.194 RESID 553 (V): C 176.352 176.352 177.398 -1.046 RESID 553 (V): CA 63.758 63.758 65.174 -1.416 RESID 553 (V): CB 31.652 31.652 31.841 -0.189 RESID 553 (V): H 7.560 7.560 7.605 -0.045 RESID 554 (E): N 118.414 118.414 117.099 1.315 RESID 554 (E): HA 4.215 4.215 4.221 -0.006 RESID 554 (E): C 176.794 176.794 175.989 0.805 RESID 554 (E): CA 56.744 56.744 56.512 0.232 RESID 554 (E): CB 30.159 30.159 29.430 0.729 RESID 554 (E): H 7.389 7.389 7.780 -0.391 RESID 555 (D): N 120.735 120.735 120.239 0.496 RESID 555 (D): HA 4.367 4.367 4.502 -0.135 RESID 555 (D): C 178.171 178.171 177.306 0.865 RESID 555 (D): CA 55.867 55.867 54.539 1.328 RESID 555 (D): CB 42.874 42.874 42.447 0.427 RESID 555 (D): H 7.224 7.224 7.147 0.077 RESID 556 (E): N 126.927 126.927 124.376 2.551 RESID 556 (E): HA 3.981 3.981 4.116 -0.135 RESID 556 (E): C 178.691 178.691 177.203 1.488 RESID 556 (E): CA 59.144 59.144 58.633 0.511 RESID 556 (E): CB 29.550 29.550 29.164 0.386 RESID 556 (E): H 9.007 9.007 8.763 0.244 RESID 557 (G): N 108.255 108.255 105.797 2.458 RESID 557 (G): C 175.344 175.344 176.224 -0.880 RESID 557 (G): CA 46.408 46.408 45.623 0.785 RESID 557 (G): H 9.031 9.031 8.433 0.598 RESID 558 (L): N 119.463 119.463 122.627 -3.164 RESID 558 (L): HA 4.346 4.346 4.159 0.187 RESID 558 (L): C 177.893 177.893 177.722 0.171 RESID 558 (L): CA 54.920 54.920 56.225 -1.305 RESID 558 (L): CB 42.386 42.386 42.036 0.350 RESID 558 (L): H 7.606 7.606 8.621 -1.015 RESID 559 (K): N 120.994 120.994 118.008 2.986 RESID 559 (K): HA 4.072 4.072 4.195 -0.123 RESID 559 (K): C 177.830 177.830 177.896 -0.066 RESID 559 (K): CA 58.477 58.477 58.475 0.002 RESID 559 (K): CB 32.359 32.359 31.864 0.495 RESID 559 (K): H 7.572 7.572 7.937 -0.365 RESID 560 (G): N 111.895 111.895 105.948 5.947 RESID 560 (G): C 174.451 174.451 174.837 -0.386 RESID 560 (G): CA 45.586 45.586 45.097 0.489 RESID 560 (G): H 8.770 8.770 7.727 1.043 RESID 561 (K): N 118.925 118.925 119.393 -0.468 RESID 561 (K): HA 4.336 4.336 4.441 -0.105 RESID 561 (K): C 175.860 175.860 176.753 -0.893 RESID 561 (K): CA 56.866 56.866 56.676 0.190 RESID 561 (K): CB 34.201 34.201 33.950 0.251 RESID 561 (K): H 8.116 8.116 7.787 0.329 RESID 562 (I): N 116.463 116.463 120.835 -4.372 RESID 562 (I): HA 4.498 4.498 4.242 0.256 RESID 562 (I): C 174.838 174.838 173.991 0.847 RESID 562 (I): CA 59.388 59.388 59.920 -0.532 RESID 562 (I): CB 40.669 40.669 40.678 -0.009 RESID 562 (I): H 7.430 7.430 7.771 -0.341 RESID 563 (S): N 124.501 124.501 121.808 2.693 RESID 563 (S): HA 4.404 4.404 4.566 -0.162 RESID 563 (S): C 174.870 174.870 175.546 -0.676 RESID 563 (S): CA 57.432 57.432 57.804 -0.372 RESID 563 (S): CB 64.793 64.793 64.215 0.578 RESID 563 (S): H 9.375 9.375 8.478 0.897 RESID 564 (E): N 122.048 122.048 124.269 -2.221 RESID 564 (E): HA 3.900 3.900 3.971 -0.071 RESID 564 (E): C 179.396 179.396 178.910 0.486 RESID 564 (E): CA 59.714 59.714 59.917 -0.203 RESID 564 (E): CB 29.218 29.218 28.950 0.268 RESID 564 (E): H 8.970 8.970 9.029 -0.059 RESID 565 (A): N 120.829 120.829 122.763 -1.934 RESID 565 (A): HA 4.046 4.046 4.124 -0.078 RESID 565 (A): C 180.524 180.524 179.490 1.034 RESID 565 (A): CA 55.038 55.038 55.482 -0.444 RESID 565 (A): CB 18.463 18.463 17.757 0.706 RESID 565 (A): H 8.465 8.465 8.432 0.033 RESID 566 (D): N 121.111 121.111 119.033 2.078 RESID 566 (D): HA 4.439 4.439 4.314 0.125 RESID 566 (D): C 177.738 177.738 178.659 -0.921 RESID 566 (D): CA 57.306 57.306 57.945 -0.639 RESID 566 (D): CB 39.955 39.955 40.250 -0.295 RESID 566 (D): H 7.835 7.835 8.436 -0.601 RESID 567 (K): N 121.278 121.278 121.236 0.042 RESID 567 (K): HA 3.593 3.593 3.849 -0.256 RESID 567 (K): C 177.700 177.700 178.618 -0.918 RESID 567 (K): CA 60.553 60.553 59.716 0.837 RESID 567 (K): CB 32.596 32.596 32.410 0.186 RESID 567 (K): H 8.379 8.379 8.146 0.233 RESID 568 (K): N 117.531 117.531 118.942 -1.411 RESID 568 (K): HA 3.839 3.839 3.953 -0.114 RESID 568 (K): C 177.391 177.391 178.715 -1.324 RESID 568 (K): CA 59.407 59.407 59.793 -0.386 RESID 568 (K): CB 32.481 32.481 32.526 -0.045 RESID 568 (K): H 7.846 7.846 8.294 -0.448 RESID 569 (K): N 118.376 118.376 118.406 -0.030 RESID 569 (K): HA 3.999 3.999 4.063 -0.064 RESID 569 (K): C 180.064 180.064 178.999 1.065 RESID 569 (K): CA 59.953 59.953 59.221 0.732 RESID 569 (K): CB 32.854 32.854 32.191 0.663 RESID 569 (K): H 7.647 7.647 7.996 -0.349 RESID 570 (V): N 118.353 118.353 120.906 -2.553 RESID 570 (V): HA 3.474 3.474 3.745 -0.271 RESID 570 (V): C 178.019 178.019 177.441 0.578 RESID 570 (V): CA 66.952 66.952 65.851 1.101 RESID 570 (V): CB 32.533 32.533 32.081 0.452 RESID 570 (V): H 7.638 7.638 7.822 -0.184 RESID 571 (L): N 120.671 120.671 121.178 -0.507 RESID 571 (L): HA 3.790 3.790 3.806 -0.016 RESID 571 (L): C 180.444 180.444 178.811 1.633 RESID 571 (L): CA 58.913 58.913 58.826 0.087 RESID 571 (L): CB 41.208 41.208 41.245 -0.037 RESID 571 (L): H 8.693 8.693 8.099 0.594 RESID 572 (D): N 120.071 120.071 119.211 0.860 RESID 572 (D): HA 4.319 4.319 4.278 0.041 RESID 572 (D): C 179.345 179.345 178.583 0.762 RESID 572 (D): CA 57.283 57.283 58.010 -0.727 RESID 572 (D): CB 39.676 39.676 40.999 -1.323 RESID 572 (D): H 9.265 9.265 8.041 1.224 RESID 573 (K): N 121.858 121.858 121.079 0.779 RESID 573 (K): HA 4.260 4.260 4.402 -0.142 RESID 573 (K): C 178.856 178.856 178.951 -0.095 RESID 573 (K): CA 57.061 57.061 58.559 -1.498 RESID 573 (K): CB 30.986 30.986 31.891 -0.905 RESID 573 (K): H 7.674 7.674 8.038 -0.364 RESID 574 (C): N 117.635 117.635 118.630 -0.995 RESID 574 (C): HA 3.863 3.863 4.087 -0.224 RESID 574 (C): C 176.479 176.479 176.982 -0.503 RESID 574 (C): CA 65.570 65.570 64.289 1.281 RESID 574 (C): CB 26.680 26.680 26.977 -0.298 RESID 574 (C): H 8.818 8.818 8.585 0.233 RESID 575 (Q): N 118.089 118.089 119.262 -1.173 RESID 575 (Q): HA 3.959 3.959 3.997 -0.038 RESID 575 (Q): C 178.023 178.023 178.796 -0.773 RESID 575 (Q): CA 58.669 58.669 59.001 -0.332 RESID 575 (Q): CB 28.090 28.090 28.191 -0.101 RESID 575 (Q): H 8.203 8.203 8.322 -0.119 RESID 576 (E): N 121.535 121.535 120.857 0.678 RESID 576 (E): HA 3.992 3.992 4.053 -0.061 RESID 576 (E): C 179.586 179.586 179.364 0.222 RESID 576 (E): CA 59.889 59.889 59.490 0.399 RESID 576 (E): CB 30.013 30.013 29.604 0.409 RESID 576 (E): H 8.074 8.074 8.013 0.061 RESID 577 (V): N 120.038 120.038 119.947 0.091 RESID 577 (V): HA 3.711 3.711 3.842 -0.131 RESID 577 (V): C 177.102 177.102 177.652 -0.550 RESID 577 (V): CA 67.120 67.120 65.673 1.447 RESID 577 (V): CB 31.532 31.532 31.900 -0.368 RESID 577 (V): H 8.144 8.144 7.939 0.205 RESID 578 (I): N 122.306 122.306 120.575 1.731 RESID 578 (I): HA 3.697 3.697 3.721 -0.024 RESID 578 (I): C 178.491 178.491 177.849 0.642 RESID 578 (I): CA 65.618 65.618 66.027 -0.409 RESID 578 (I): CB 37.687 37.687 37.707 -0.020 RESID 578 (I): H 8.504 8.504 8.638 -0.134 RESID 579 (S): N 115.928 115.928 115.669 0.259 RESID 579 (S): HA 4.265 4.265 4.254 0.011 RESID 579 (S): C 177.129 177.129 176.793 0.336 RESID 579 (S): CA 62.208 62.208 61.475 0.733 RESID 579 (S): CB 62.906 62.906 62.895 0.011 RESID 579 (S): H 8.562 8.562 8.520 0.042 RESID 580 (W): N 124.917 124.917 125.249 -0.332 RESID 580 (W): HA 4.041 4.041 4.451 -0.410 RESID 580 (W): C 179.278 179.278 177.650 1.628 RESID 580 (W): CA 62.505 62.505 61.122 1.383 RESID 580 (W): CB 28.518 28.518 29.681 -1.163 RESID 580 (W): H 8.406 8.406 7.813 0.593 RESID 581 (L): N 122.211 122.211 119.898 2.313 RESID 581 (L): HA 3.656 3.656 3.735 -0.079 RESID 581 (L): C 179.119 179.119 178.453 0.666 RESID 581 (L): CA 58.434 58.434 58.051 0.383 RESID 581 (L): CB 42.539 42.539 41.821 0.718 RESID 581 (L): H 9.012 9.012 8.570 0.442 RESID 582 (D): N 117.724 117.724 117.538 0.186 RESID 582 (D): HA 4.278 4.278 4.363 -0.085 RESID 582 (D): C 177.154 177.154 177.795 -0.641 RESID 582 (D): CA 56.794 56.794 56.643 0.151 RESID 582 (D): CB 41.189 41.189 41.114 0.075 RESID 582 (D): H 7.665 7.665 7.800 -0.135 RESID 583 (A): N 118.604 118.604 119.708 -1.104 RESID 583 (A): HA 4.288 4.288 4.196 0.092 RESID 583 (A): C 177.776 177.776 177.807 -0.031 RESID 583 (A): CA 52.353 52.353 53.463 -1.110 RESID 583 (A): CB 19.893 19.893 19.651 0.242 RESID 583 (A): H 7.129 7.129 6.888 0.241 RESID 584 (N): N 118.883 118.883 117.107 1.776 RESID 584 (N): HA 4.671 4.671 4.834 -0.163 RESID 584 (N): C 174.761 174.761 175.414 -0.653 RESID 584 (N): CA 52.848 52.848 52.424 0.424 RESID 584 (N): CB 37.968 37.968 38.747 -0.779 RESID 584 (N): H 7.284 7.284 7.859 -0.575 RESID 585 (T): N 112.258 112.258 113.337 -1.079 RESID 585 (T): HA 3.967 3.967 4.209 -0.242 RESID 585 (T): C 175.787 175.787 175.408 0.379 RESID 585 (T): CA 65.175 65.175 64.015 1.160 RESID 585 (T): CB 69.336 69.336 68.871 0.465 RESID 585 (T): H 7.615 7.615 8.195 -0.580 RESID 586 (L): N 120.550 120.550 119.490 1.060 RESID 586 (L): HA 4.543 4.543 4.550 -0.006 RESID 586 (L): C 176.635 176.635 177.052 -0.417 RESID 586 (L): CA 53.961 53.961 53.825 0.136 RESID 586 (L): CB 41.072 41.072 40.342 0.730 RESID 586 (L): H 8.254 8.254 7.670 0.584 RESID 587 (A): N 123.048 123.048 122.952 0.096 RESID 587 (A): HA 4.076 4.076 4.199 -0.123 RESID 587 (A): C 176.356 176.356 177.162 -0.806 RESID 587 (A): CA 52.596 52.596 52.117 0.478 RESID 587 (A): CB 19.431 19.431 19.443 -0.012 RESID 587 (A): H 7.124 7.124 7.114 0.010 RESID 588 (E): N 118.471 118.471 121.415 -2.944 RESID 588 (E): HA 4.360 4.360 4.387 -0.027 RESID 588 (E): C 177.945 177.945 178.038 -0.093 RESID 588 (E): CA 55.737 55.737 55.910 -0.173 RESID 588 (E): CB 31.199 31.199 31.036 0.163 RESID 588 (E): H 8.429 8.429 8.339 0.090 RESID 589 (K): N 121.635 121.635 122.006 -0.371 RESID 589 (K): HA 4.150 4.150 4.269 -0.119 RESID 589 (K): C 178.445 178.445 177.924 0.521 RESID 589 (K): CA 60.707 60.707 59.954 0.753 RESID 589 (K): CB 32.790 32.790 32.084 0.706 RESID 589 (K): H 8.763 8.763 8.852 -0.089 RESID 590 (D): N 116.537 116.537 117.840 -1.303 RESID 590 (D): HA 4.320 4.320 4.465 -0.145 RESID 590 (D): C 178.649 178.649 178.555 0.094 RESID 590 (D): CA 57.012 57.012 57.181 -0.169 RESID 590 (D): CB 40.089 40.089 39.904 0.185 RESID 590 (D): H 8.814 8.814 8.795 0.019 RESID 591 (E): N 119.611 119.611 120.198 -0.587 RESID 591 (E): HA 4.065 4.065 4.135 -0.070 RESID 591 (E): C 179.582 179.582 178.839 0.743 RESID 591 (E): CA 59.513 59.513 58.989 0.524 RESID 591 (E): CB 29.813 29.813 29.268 0.545 RESID 591 (E): H 7.785 7.785 7.855 -0.070 RESID 592 (F): N 117.509 117.509 118.844 -1.335 RESID 592 (F): HA 4.225 4.225 4.424 -0.199 RESID 592 (F): C 178.436 178.436 178.300 0.136 RESID 592 (F): CA 61.611 61.611 61.380 0.231 RESID 592 (F): CB 38.834 38.834 38.695 0.139 RESID 592 (F): H 7.443 7.443 7.689 -0.246 RESID 593 (E): N 118.501 118.501 119.978 -1.477 RESID 593 (E): HA 4.134 4.134 3.998 0.136 RESID 593 (E): C 178.855 178.855 179.140 -0.285 RESID 593 (E): CA 58.984 58.984 59.820 -0.836 RESID 593 (E): CB 29.067 29.067 29.062 0.004 RESID 593 (E): H 7.952 7.952 8.676 -0.724 RESID 594 (H): N 118.563 118.563 118.558 0.005 RESID 594 (H): HA 4.213 4.213 4.236 -0.023 RESID 594 (H): C 177.856 177.856 177.196 0.660 RESID 594 (H): CA 59.268 59.268 59.368 -0.100 RESID 594 (H): CB 29.037 29.037 30.183 -1.146 RESID 594 (H): H 8.126 8.126 8.430 -0.304 RESID 595 (K): N 119.034 119.034 119.767 -0.733 RESID 595 (K): HA 3.694 3.694 3.677 0.017 RESID 595 (K): C 178.057 178.057 178.570 -0.513 RESID 595 (K): CA 57.147 57.147 58.344 -1.197 RESID 595 (K): CB 30.777 30.777 31.907 -1.130 RESID 595 (K): H 7.733 7.733 7.885 -0.152 RESID 596 (R): N 120.071 120.071 119.828 0.243 RESID 596 (R): HA 3.648 3.648 3.683 -0.034 RESID 596 (R): C 177.921 177.921 178.082 -0.161 RESID 596 (R): CA 60.178 60.178 60.058 0.120 RESID 596 (R): CB 29.805 29.805 29.998 -0.193 RESID 596 (R): H 8.167 8.167 8.445 -0.278 RESID 597 (K): N 118.731 118.731 118.123 0.608 RESID 597 (K): HA 3.886 3.886 4.135 -0.249 RESID 597 (K): C 178.963 178.963 179.429 -0.466 RESID 597 (K): CA 59.237 59.237 58.392 0.845 RESID 597 (K): CB 31.899 31.899 31.523 0.376 RESID 597 (K): H 7.948 7.948 7.593 0.355 RESID 598 (E): N 118.881 118.881 119.250 -0.369 RESID 598 (E): HA 3.876 3.876 3.901 -0.025 RESID 598 (E): C 179.408 179.408 178.801 0.607 RESID 598 (E): CA 59.385 59.385 58.737 0.648 RESID 598 (E): CB 30.403 30.403 29.085 1.318 RESID 598 (E): H 7.794 7.794 7.801 -0.007 RESID 599 (L): N 119.904 119.904 120.919 -1.015 RESID 599 (L): HA 4.070 4.070 3.892 0.178 RESID 599 (L): C 178.814 178.814 178.670 0.144 RESID 599 (L): CA 57.996 57.996 57.695 0.301 RESID 599 (L): CB 42.020 42.020 41.354 0.666 RESID 599 (L): H 7.800 7.800 8.443 -0.643 RESID 600 (E): N 122.446 122.446 119.124 3.322 RESID 600 (E): HA 4.166 4.166 4.086 0.080 RESID 600 (E): C 178.550 178.550 179.579 -1.029 RESID 600 (E): CA 59.731 59.731 59.413 0.318 RESID 600 (E): CB 30.269 30.269 29.389 0.880 RESID 600 (E): H 8.948 8.948 8.495 0.453 RESID 601 (Q): N 116.068 116.068 118.137 -2.069 RESID 601 (Q): HA 3.951 3.951 4.069 -0.118 RESID 601 (Q): C 178.277 178.277 177.908 0.369 RESID 601 (Q): CA 58.526 58.526 58.367 0.159 RESID 601 (Q): CB 28.622 28.622 28.535 0.087 RESID 601 (Q): H 8.109 8.109 7.731 0.378 RESID 602 (V): N 116.121 116.121 119.904 -3.783 RESID 602 (V): HA 3.805 3.805 3.911 -0.106 RESID 602 (V): C 177.423 177.423 176.880 0.543 RESID 602 (V): CA 65.105 65.105 64.368 0.737 RESID 602 (V): CB 33.177 33.177 31.910 1.267 RESID 602 (V): H 7.171 7.171 7.444 -0.273 RESID 603 (C): N 114.504 114.504 114.395 0.109 RESID 603 (C): HA 3.998 3.998 4.306 -0.308 RESID 603 (C): C 176.503 176.503 176.457 0.046 RESID 603 (C): CA 63.325 63.325 59.955 3.370 RESID 603 (C): CB 28.665 28.665 28.292 0.373 RESID 603 (C): H 8.138 8.138 8.041 0.097 RESID 604 (N): N 119.915 119.915 121.566 -1.651 RESID 604 (N): HA 4.574 4.574 4.492 0.082 RESID 604 (N): CA 57.815 57.815 57.442 0.373 RESID 604 (N): CB 35.815 35.815 36.401 -0.586 RESID 604 (N): H 9.045 9.045 8.572 0.473 RESID 605 (P): HA 4.271 4.271 4.284 -0.013 RESID 605 (P): C 177.471 177.471 176.763 0.708 RESID 605 (P): CA 65.670 65.670 65.190 0.480 RESID 605 (P): CB 31.588 31.588 31.517 0.071 RESID 606 (I): N 115.752 115.752 112.609 3.143 RESID 606 (I): HA 3.818 3.818 4.066 -0.248 RESID 606 (I): C 177.032 177.032 177.437 -0.405 RESID 606 (I): CA 63.318 63.318 62.913 0.406 RESID 606 (I): CB 39.624 39.624 38.819 0.805 RESID 606 (I): H 6.851 6.851 7.362 -0.511 RESID 607 (I): N 116.042 116.042 122.493 -6.451 RESID 607 (I): HA 4.006 4.006 3.795 0.211 RESID 607 (I): C 177.236 177.236 178.281 -1.045 RESID 607 (I): CA 61.726 61.726 63.778 -2.052 RESID 607 (I): CB 38.302 38.302 37.413 0.889 RESID 607 (I): H 8.032 8.032 8.879 -0.847 RESID 608 (S): N 115.855 115.855 116.694 -0.839 RESID 608 (S): HA 4.277 4.277 4.280 -0.003 RESID 608 (S): C 175.111 175.111 175.807 -0.696 RESID 608 (S): CA 60.134 60.134 61.386 -1.252 RESID 608 (S): CB 63.480 63.480 62.856 0.624 RESID 608 (S): H 8.001 8.001 8.055 -0.054 RESID 609 (G): N 109.991 109.991 107.127 2.864 RESID 609 (G): C 173.508 173.508 173.677 -0.169 RESID 609 (G): CA 45.315 45.315 45.020 0.295 RESID 609 (G): H 7.924 7.924 7.686 0.238 N HA C CA CB H RESID 539 (K): 3.307 -0.149 -0.560 1.124 0.609 0.272 RESID 540 (N): -0.621 -0.038 0.212 -0.231 0.559 0.019 RESID 541 (A): -0.829 -0.061 0.424 0.070 -0.318 0.779 RESID 542 (L): 0.630 0.068 -1.801 -0.162 0.144 -0.758 RESID 543 (E): -0.370 -0.594 -1.195 0.050 0.589 -0.240 RESID 544 (S): -3.876 -0.054 -0.441 -0.178 -0.112 0.238 RESID 545 (Y): -1.270 0.216 0.303 -0.233 0.473 -0.335 RESID 546 (A): -1.878 -0.384 -0.172 0.772 -0.571 -0.378 RESID 547 (F): -1.891 0.023 1.244 -1.389 -0.537 -0.582 RESID 548 (N): 1.506 -0.043 0.491 -0.716 -0.577 0.530 RESID 549 (M): 3.516 0.101 -1.274 -0.649 1.262 0.138 RESID 550 (K): -0.979 -0.148 -1.028 -0.199 0.707 -0.542 RESID 551 (S): -3.433 -0.142 0.663 0.075 -0.107 -0.549 RESID 552 (A): 0.833 -0.045 0.204 0.523 -0.521 0.132 RESID 553 (V): -4.599 0.194 -1.046 -1.416 -0.189 -0.045 RESID 554 (E): 1.315 -0.006 0.805 0.232 0.729 -0.391 RESID 555 (D): 0.496 -0.135 0.865 1.328 0.427 0.077 RESID 556 (E): 2.551 -0.135 1.488 0.511 0.386 0.244 RESID 557 (G): 2.458 ----- -0.880 0.785 ----- 0.598 RESID 558 (L): -3.164 0.187 0.171 -1.305 0.350 -1.015 RESID 559 (K): 2.986 -0.123 -0.066 0.002 0.495 -0.365 RESID 560 (G): 5.947 ----- -0.386 0.489 ----- 1.043 RESID 561 (K): -0.468 -0.105 -0.893 0.190 0.251 0.329 RESID 562 (I): -4.372 0.256 0.847 -0.532 -0.009 -0.341 RESID 563 (S): 2.693 -0.162 -0.676 -0.372 0.578 0.897 RESID 564 (E): -2.221 -0.071 0.486 -0.203 0.268 -0.059 RESID 565 (A): -1.934 -0.078 1.034 -0.444 0.706 0.033 RESID 566 (D): 2.078 0.125 -0.921 -0.639 -0.295 -0.601 RESID 567 (K): 0.042 -0.256 -0.918 0.837 0.186 0.233 RESID 568 (K): -1.411 -0.114 -1.324 -0.386 -0.045 -0.448 RESID 569 (K): -0.030 -0.064 1.065 0.732 0.663 -0.349 RESID 570 (V): -2.553 -0.271 0.578 1.101 0.452 -0.184 RESID 571 (L): -0.507 -0.016 1.633 0.087 -0.037 0.594 RESID 572 (D): 0.860 0.041 0.762 -0.727 -1.323 1.224 RESID 573 (K): 0.779 -0.142 -0.095 -1.498 -0.905 -0.364 RESID 574 (C): -0.995 -0.224 -0.503 1.281 -0.298 0.233 RESID 575 (Q): -1.173 -0.038 -0.773 -0.332 -0.101 -0.119 RESID 576 (E): 0.678 -0.061 0.222 0.399 0.409 0.061 RESID 577 (V): 0.091 -0.131 -0.550 1.447 -0.368 0.205 RESID 578 (I): 1.731 -0.024 0.642 -0.409 -0.020 -0.134 RESID 579 (S): 0.259 0.011 0.336 0.733 0.011 0.042 RESID 580 (W): -0.332 -0.410 1.628 1.383 -1.163 0.593 RESID 581 (L): 2.313 -0.079 0.666 0.383 0.718 0.442 RESID 582 (D): 0.186 -0.085 -0.641 0.151 0.075 -0.135 RESID 583 (A): -1.104 0.092 -0.031 -1.110 0.242 0.241 RESID 584 (N): 1.776 -0.163 -0.653 0.424 -0.779 -0.575 RESID 585 (T): -1.079 -0.242 0.379 1.160 0.465 -0.580 RESID 586 (L): 1.060 -0.006 -0.417 0.136 0.730 0.584 RESID 587 (A): 0.096 -0.123 -0.806 0.478 -0.012 0.010 RESID 588 (E): -2.944 -0.027 -0.093 -0.173 0.163 0.090 RESID 589 (K): -0.371 -0.119 0.521 0.753 0.706 -0.089 RESID 590 (D): -1.303 -0.145 0.094 -0.169 0.185 0.019 RESID 591 (E): -0.587 -0.070 0.743 0.524 0.545 -0.070 RESID 592 (F): -1.335 -0.199 0.136 0.231 0.139 -0.246 RESID 593 (E): -1.477 0.136 -0.285 -0.836 0.004 -0.724 RESID 594 (H): 0.005 -0.023 0.660 -0.100 -1.146 -0.304 RESID 595 (K): -0.733 0.017 -0.513 -1.197 -1.130 -0.152 RESID 596 (R): 0.243 -0.034 -0.161 0.120 -0.193 -0.278 RESID 597 (K): 0.608 -0.249 -0.466 0.845 0.376 0.355 RESID 598 (E): -0.369 -0.025 0.607 0.648 1.318 -0.007 RESID 599 (L): -1.015 0.178 0.144 0.301 0.666 -0.643 RESID 600 (E): 3.322 0.080 -1.029 0.318 0.880 0.453 RESID 601 (Q): -2.069 -0.118 0.369 0.159 0.087 0.378 RESID 602 (V): -3.783 -0.106 0.543 0.737 1.267 -0.273 RESID 603 (C): 0.109 -0.308 0.046 3.370 0.373 0.097 RESID 604 (N): -1.651 0.082 ----- 0.373 -0.586 0.473 RESID 605 (P): ----- -0.013 0.708 0.480 0.071 ----- RESID 606 (I): 3.143 -0.248 -0.405 0.406 0.805 -0.511 RESID 607 (I): -6.451 0.211 -1.045 -2.052 0.889 -0.847 RESID 608 (S): -0.839 -0.003 -0.696 -1.252 0.624 -0.054 RESID 609 (G): 2.864 ----- -0.169 0.295 ----- 0.238 DATA CS_STAT_INFO N RMS: 2.180 ppm Count: 71 Average Difference: 0.186 +/- 2.187 ppm DATA CS_STAT_INFO HA RMS: 0.167 ppm Count: 75 Average Difference: 0.072 +/- 0.152 ppm DATA CS_STAT_INFO C RMS: 0.768 ppm Count: 71 Average Difference: -0.001 +/- 0.773 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 72 Average Difference: -0.111 +/- 0.841 ppm DATA CS_STAT_INFO CB RMS: 0.596 ppm Count: 69 Average Difference: -0.150 +/- 0.581 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 71 Average Difference: 0.010 +/- 0.459 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 125.498 1.842 RESID 538 (A): HA 4.107 4.107 4.099 0.008 RESID 538 (A): C 179.658 179.658 178.609 1.049 RESID 538 (A): CA 54.791 54.791 54.059 0.732 RESID 538 (A): CB 18.607 18.607 18.719 -0.112 RESID 538 (A): H 8.781 8.781 8.318 0.463 RESID 539 (K): N 120.439 120.439 118.305 2.134 RESID 539 (K): HA 3.265 3.265 3.632 -0.367 RESID 539 (K): C 177.428 177.428 177.854 -0.426 RESID 539 (K): CA 59.741 59.741 58.727 1.014 RESID 539 (K): CB 32.242 32.242 31.580 0.662 RESID 539 (K): H 8.006 8.006 7.955 0.051 RESID 540 (N): N 117.109 117.109 116.652 0.457 RESID 540 (N): HA 4.381 4.381 4.401 -0.020 RESID 540 (N): C 177.598 177.598 177.435 0.163 RESID 540 (N): CA 55.758 55.758 56.079 -0.321 RESID 540 (N): CB 38.286 38.286 37.524 0.762 RESID 540 (N): H 7.789 7.789 8.219 -0.430 RESID 541 (A): N 122.489 122.489 123.427 -0.938 RESID 541 (A): HA 4.104 4.104 4.157 -0.053 RESID 541 (A): C 180.393 180.393 179.895 0.498 RESID 541 (A): CA 55.036 55.036 55.046 -0.010 RESID 541 (A): CB 18.155 18.155 18.467 -0.312 RESID 541 (A): H 8.209 8.209 7.922 0.287 RESID 542 (L): N 120.603 120.603 119.891 0.712 RESID 542 (L): HA 4.193 4.193 4.072 0.121 RESID 542 (L): C 177.015 177.015 179.118 -2.103 RESID 542 (L): CA 57.955 57.955 58.079 -0.124 RESID 542 (L): CB 41.223 41.223 40.842 0.381 RESID 542 (L): H 7.775 7.775 8.244 -0.469 RESID 543 (E): N 119.550 119.550 120.150 -0.600 RESID 543 (E): HA 3.555 3.555 4.087 -0.532 RESID 543 (E): C 177.949 177.949 179.230 -1.281 RESID 543 (E): CA 60.312 60.312 60.275 0.037 RESID 543 (E): CB 30.425 30.425 29.824 0.601 RESID 543 (E): H 8.418 8.418 8.958 -0.540 RESID 544 (S): N 112.181 112.181 115.640 -3.459 RESID 544 (S): HA 4.192 4.192 4.251 -0.059 RESID 544 (S): C 176.285 176.285 176.913 -0.628 RESID 544 (S): CA 61.890 61.890 61.561 0.329 RESID 544 (S): CB 63.000 63.000 62.754 0.246 RESID 544 (S): H 8.313 8.313 8.169 0.144 RESID 545 (Y): N 122.309 122.309 123.815 -1.506 RESID 545 (Y): HA 4.389 4.389 4.179 0.210 RESID 545 (Y): C 177.193 177.193 176.956 0.237 RESID 545 (Y): CA 61.342 61.342 61.428 -0.086 RESID 545 (Y): CB 38.887 38.887 38.239 0.648 RESID 545 (Y): H 7.811 7.811 8.250 -0.439 RESID 546 (A): N 120.404 120.404 122.230 -1.826 RESID 546 (A): HA 3.789 3.789 4.146 -0.357 RESID 546 (A): C 179.480 179.480 179.609 -0.129 RESID 546 (A): CA 55.688 55.688 55.307 0.381 RESID 546 (A): CB 17.626 17.626 18.026 -0.400 RESID 546 (A): H 8.456 8.456 8.709 -0.253 RESID 547 (F): N 116.158 116.158 118.847 -2.689 RESID 547 (F): HA 4.145 4.145 4.195 -0.050 RESID 547 (F): C 179.133 179.133 177.928 1.205 RESID 547 (F): CA 61.413 61.413 62.329 -0.916 RESID 547 (F): CB 38.280 38.280 38.726 -0.446 RESID 547 (F): H 8.430 8.430 9.119 -0.689 RESID 548 (N): N 120.231 120.231 118.430 1.801 RESID 548 (N): HA 4.419 4.419 4.471 -0.052 RESID 548 (N): C 178.326 178.326 177.965 0.361 RESID 548 (N): CA 55.952 55.952 56.329 -0.377 RESID 548 (N): CB 37.954 37.954 38.094 -0.141 RESID 548 (N): H 8.654 8.654 8.491 0.163 RESID 549 (M): N 121.990 121.990 118.650 3.340 RESID 549 (M): HA 4.278 4.278 4.221 0.057 RESID 549 (M): C 176.929 176.929 178.240 -1.311 RESID 549 (M): CA 57.182 57.182 57.726 -0.544 RESID 549 (M): CB 32.998 32.998 31.833 1.165 RESID 549 (M): H 8.331 8.331 8.161 0.170 RESID 550 (K): N 119.946 119.946 121.341 -1.395 RESID 550 (K): HA 3.715 3.715 3.883 -0.168 RESID 550 (K): C 177.879 177.879 178.945 -1.066 RESID 550 (K): CA 59.971 59.971 60.162 -0.191 RESID 550 (K): CB 32.810 32.810 32.110 0.700 RESID 550 (K): H 7.731 7.731 8.522 -0.791 RESID 551 (S): N 111.477 111.477 114.687 -3.210 RESID 551 (S): HA 4.093 4.093 4.229 -0.136 RESID 551 (S): C 177.031 177.031 175.997 1.034 RESID 551 (S): CA 61.173 61.173 60.905 0.268 RESID 551 (S): CB 63.007 63.007 63.240 -0.233 RESID 551 (S): H 7.766 7.766 8.388 -0.622 RESID 552 (A): N 123.689 123.689 122.428 1.261 RESID 552 (A): HA 4.083 4.083 4.160 -0.077 RESID 552 (A): C 180.384 180.384 180.086 0.298 RESID 552 (A): CA 55.288 55.288 54.626 0.662 RESID 552 (A): CB 18.165 18.165 18.860 -0.695 RESID 552 (A): H 8.089 8.089 7.740 0.349 RESID 553 (V): N 109.294 109.294 113.505 -4.211 RESID 553 (V): HA 4.016 4.016 3.763 0.253 RESID 553 (V): C 176.352 176.352 177.392 -1.040 RESID 553 (V): CA 63.758 63.758 65.375 -1.617 RESID 553 (V): CB 31.652 31.652 32.056 -0.404 RESID 553 (V): H 7.560 7.560 7.712 -0.152 RESID 554 (E): N 118.414 118.414 116.928 1.486 RESID 554 (E): HA 4.215 4.215 4.295 -0.080 RESID 554 (E): C 176.794 176.794 175.814 0.980 RESID 554 (E): CA 56.744 56.744 56.174 0.570 RESID 554 (E): CB 30.159 30.159 29.536 0.623 RESID 554 (E): H 7.389 7.389 7.631 -0.242 RESID 555 (D): N 120.735 120.735 120.528 0.207 RESID 555 (D): HA 4.367 4.367 4.480 -0.113 RESID 555 (D): C 178.171 178.171 177.375 0.796 RESID 555 (D): CA 55.867 55.867 54.656 1.211 RESID 555 (D): CB 42.874 42.874 42.261 0.613 RESID 555 (D): H 7.224 7.224 7.229 -0.005 RESID 556 (E): N 126.927 126.927 124.401 2.526 RESID 556 (E): HA 3.981 3.981 4.163 -0.182 RESID 556 (E): C 178.691 178.691 177.149 1.542 RESID 556 (E): CA 59.144 59.144 57.837 1.307 RESID 556 (E): CB 29.550 29.550 29.461 0.089 RESID 556 (E): H 9.007 9.007 8.789 0.218 RESID 557 (G): N 108.255 108.255 104.816 3.439 RESID 557 (G): C 175.344 175.344 175.040 0.304 RESID 557 (G): CA 46.408 46.408 45.514 0.894 RESID 557 (G): H 9.031 9.031 8.499 0.532 RESID 558 (L): N 119.463 119.463 120.996 -1.533 RESID 558 (L): HA 4.346 4.346 4.341 0.005 RESID 558 (L): C 177.893 177.893 175.922 1.971 RESID 558 (L): CA 54.920 54.920 54.305 0.615 RESID 558 (L): CB 42.386 42.386 42.425 -0.039 RESID 558 (L): H 7.606 7.606 7.981 -0.375 RESID 559 (K): N 120.994 120.994 119.250 1.744 RESID 559 (K): HA 4.072 4.072 4.128 -0.056 RESID 559 (K): C 177.830 177.830 177.251 0.579 RESID 559 (K): CA 58.477 58.477 57.581 0.895 RESID 559 (K): CB 32.359 32.359 32.033 0.326 RESID 559 (K): H 7.572 7.572 7.601 -0.029 RESID 560 (G): N 111.895 111.895 115.608 -3.713 RESID 560 (G): C 174.451 174.451 175.061 -0.610 RESID 560 (G): CA 45.586 45.586 45.470 0.116 RESID 560 (G): H 8.770 8.770 8.478 0.292 RESID 561 (K): N 118.925 118.925 121.024 -2.099 RESID 561 (K): HA 4.336 4.336 4.198 0.138 RESID 561 (K): C 175.860 175.860 176.614 -0.754 RESID 561 (K): CA 56.866 56.866 57.623 -0.757 RESID 561 (K): CB 34.201 34.201 33.061 1.140 RESID 561 (K): H 8.116 8.116 7.923 0.193 RESID 562 (I): N 116.463 116.463 119.379 -2.916 RESID 562 (I): HA 4.498 4.498 4.221 0.277 RESID 562 (I): C 174.838 174.838 174.301 0.537 RESID 562 (I): CA 59.388 59.388 60.208 -0.820 RESID 562 (I): CB 40.669 40.669 40.344 0.325 RESID 562 (I): H 7.430 7.430 7.396 0.034 RESID 563 (S): N 124.501 124.501 121.784 2.717 RESID 563 (S): HA 4.404 4.404 4.598 -0.194 RESID 563 (S): C 174.870 174.870 175.423 -0.553 RESID 563 (S): CA 57.432 57.432 57.861 -0.429 RESID 563 (S): CB 64.793 64.793 64.255 0.538 RESID 563 (S): H 9.375 9.375 8.684 0.691 RESID 564 (E): N 122.048 122.048 122.790 -0.742 RESID 564 (E): HA 3.900 3.900 4.000 -0.100 RESID 564 (E): C 179.396 179.396 178.461 0.935 RESID 564 (E): CA 59.714 59.714 59.550 0.164 RESID 564 (E): CB 29.218 29.218 29.149 0.069 RESID 564 (E): H 8.970 8.970 8.993 -0.023 RESID 565 (A): N 120.829 120.829 122.319 -1.490 RESID 565 (A): HA 4.046 4.046 4.070 -0.024 RESID 565 (A): C 180.524 180.524 179.686 0.838 RESID 565 (A): CA 55.038 55.038 55.200 -0.162 RESID 565 (A): CB 18.463 18.463 17.670 0.793 RESID 565 (A): H 8.465 8.465 8.425 0.040 RESID 566 (D): N 121.111 121.111 118.618 2.493 RESID 566 (D): HA 4.439 4.439 4.323 0.116 RESID 566 (D): C 177.738 177.738 178.461 -0.723 RESID 566 (D): CA 57.306 57.306 57.837 -0.531 RESID 566 (D): CB 39.955 39.955 40.397 -0.442 RESID 566 (D): H 7.835 7.835 7.820 0.015 RESID 567 (K): N 121.278 121.278 121.345 -0.067 RESID 567 (K): HA 3.593 3.593 3.869 -0.276 RESID 567 (K): C 177.700 177.700 178.784 -1.084 RESID 567 (K): CA 60.553 60.553 59.832 0.721 RESID 567 (K): CB 32.596 32.596 32.407 0.189 RESID 567 (K): H 8.379 8.379 8.061 0.318 RESID 568 (K): N 117.531 117.531 118.299 -0.768 RESID 568 (K): HA 3.839 3.839 3.956 -0.117 RESID 568 (K): C 177.391 177.391 179.019 -1.628 RESID 568 (K): CA 59.407 59.407 59.772 -0.365 RESID 568 (K): CB 32.481 32.481 32.485 -0.004 RESID 568 (K): H 7.846 7.846 8.429 -0.583 RESID 569 (K): N 118.376 118.376 119.604 -1.228 RESID 569 (K): HA 3.999 3.999 4.054 -0.055 RESID 569 (K): C 180.064 180.064 178.896 1.168 RESID 569 (K): CA 59.953 59.953 59.285 0.668 RESID 569 (K): CB 32.854 32.854 32.215 0.639 RESID 569 (K): H 7.647 7.647 8.086 -0.439 RESID 570 (V): N 118.353 118.353 120.988 -2.635 RESID 570 (V): HA 3.474 3.474 3.754 -0.280 RESID 570 (V): C 178.019 178.019 177.554 0.465 RESID 570 (V): CA 66.952 66.952 65.923 1.029 RESID 570 (V): CB 32.533 32.533 32.103 0.430 RESID 570 (V): H 7.638 7.638 7.815 -0.177 RESID 571 (L): N 120.671 120.671 121.133 -0.462 RESID 571 (L): HA 3.790 3.790 3.843 -0.053 RESID 571 (L): C 180.444 180.444 178.963 1.481 RESID 571 (L): CA 58.913 58.913 58.716 0.197 RESID 571 (L): CB 41.208 41.208 41.344 -0.136 RESID 571 (L): H 8.693 8.693 8.398 0.295 RESID 572 (D): N 120.071 120.071 119.054 1.017 RESID 572 (D): HA 4.319 4.319 4.306 0.013 RESID 572 (D): C 179.345 179.345 178.527 0.818 RESID 572 (D): CA 57.283 57.283 57.775 -0.492 RESID 572 (D): CB 39.676 39.676 40.896 -1.220 RESID 572 (D): H 9.265 9.265 8.169 1.096 RESID 573 (K): N 121.858 121.858 120.412 1.446 RESID 573 (K): HA 4.260 4.260 4.107 0.153 RESID 573 (K): C 178.856 178.856 178.573 0.283 RESID 573 (K): CA 57.061 57.061 58.755 -1.694 RESID 573 (K): CB 30.986 30.986 31.990 -1.004 RESID 573 (K): H 7.674 7.674 8.222 -0.548 RESID 574 (C): N 117.635 117.635 119.575 -1.940 RESID 574 (C): HA 3.863 3.863 4.111 -0.248 RESID 574 (C): C 176.479 176.479 176.725 -0.246 RESID 574 (C): CA 65.570 65.570 62.336 3.234 RESID 574 (C): CB 26.680 26.680 26.539 0.141 RESID 574 (C): H 8.818 8.818 8.590 0.228 RESID 575 (Q): N 118.089 118.089 119.087 -0.998 RESID 575 (Q): HA 3.959 3.959 3.984 -0.025 RESID 575 (Q): C 178.023 178.023 178.674 -0.651 RESID 575 (Q): CA 58.669 58.669 59.059 -0.390 RESID 575 (Q): CB 28.090 28.090 28.072 0.018 RESID 575 (Q): H 8.203 8.203 8.408 -0.205 RESID 576 (E): N 121.535 121.535 120.352 1.183 RESID 576 (E): HA 3.992 3.992 4.061 -0.069 RESID 576 (E): C 179.586 179.586 179.087 0.499 RESID 576 (E): CA 59.889 59.889 59.662 0.227 RESID 576 (E): CB 30.013 30.013 29.611 0.402 RESID 576 (E): H 8.074 8.074 7.774 0.300 RESID 577 (V): N 120.038 120.038 120.192 -0.154 RESID 577 (V): HA 3.711 3.711 3.816 -0.105 RESID 577 (V): C 177.102 177.102 177.941 -0.839 RESID 577 (V): CA 67.120 67.120 65.806 1.314 RESID 577 (V): CB 31.532 31.532 31.912 -0.380 RESID 577 (V): H 8.144 8.144 7.933 0.211 RESID 578 (I): N 122.306 122.306 120.783 1.523 RESID 578 (I): HA 3.697 3.697 3.740 -0.043 RESID 578 (I): C 178.491 178.491 177.999 0.492 RESID 578 (I): CA 65.618 65.618 66.013 -0.395 RESID 578 (I): CB 37.687 37.687 37.692 -0.005 RESID 578 (I): H 8.504 8.504 8.643 -0.139 RESID 579 (S): N 115.928 115.928 115.539 0.389 RESID 579 (S): HA 4.265 4.265 4.310 -0.045 RESID 579 (S): C 177.129 177.129 176.617 0.512 RESID 579 (S): CA 62.208 62.208 61.420 0.788 RESID 579 (S): CB 62.906 62.906 62.791 0.115 RESID 579 (S): H 8.562 8.562 8.519 0.043 RESID 580 (W): N 124.917 124.917 124.810 0.107 RESID 580 (W): HA 4.041 4.041 4.430 -0.389 RESID 580 (W): C 179.278 179.278 177.766 1.512 RESID 580 (W): CA 62.505 62.505 61.400 1.105 RESID 580 (W): CB 28.518 28.518 29.608 -1.090 RESID 580 (W): H 8.406 8.406 8.051 0.355 RESID 581 (L): N 122.211 122.211 119.648 2.563 RESID 581 (L): HA 3.656 3.656 3.790 -0.134 RESID 581 (L): C 179.119 179.119 178.396 0.723 RESID 581 (L): CA 58.434 58.434 58.116 0.318 RESID 581 (L): CB 42.539 42.539 41.833 0.707 RESID 581 (L): H 9.012 9.012 8.530 0.482 RESID 582 (D): N 117.724 117.724 117.087 0.637 RESID 582 (D): HA 4.278 4.278 4.344 -0.066 RESID 582 (D): C 177.154 177.154 178.084 -0.930 RESID 582 (D): CA 56.794 56.794 56.903 -0.109 RESID 582 (D): CB 41.189 41.189 41.214 -0.025 RESID 582 (D): H 7.665 7.665 7.788 -0.123 RESID 583 (A): N 118.604 118.604 120.261 -1.657 RESID 583 (A): HA 4.288 4.288 4.184 0.104 RESID 583 (A): C 177.776 177.776 177.937 -0.161 RESID 583 (A): CA 52.353 52.353 53.758 -1.405 RESID 583 (A): CB 19.893 19.893 19.401 0.492 RESID 583 (A): H 7.129 7.129 7.321 -0.192 RESID 584 (N): N 118.883 118.883 117.472 1.411 RESID 584 (N): HA 4.671 4.671 4.809 -0.138 RESID 584 (N): C 174.761 174.761 175.019 -0.258 RESID 584 (N): CA 52.848 52.848 52.451 0.397 RESID 584 (N): CB 37.968 37.968 38.529 -0.561 RESID 584 (N): H 7.284 7.284 7.822 -0.538 RESID 585 (T): N 112.258 112.258 113.144 -0.886 RESID 585 (T): HA 3.967 3.967 4.266 -0.299 RESID 585 (T): C 175.787 175.787 175.489 0.298 RESID 585 (T): CA 65.175 65.175 63.640 1.535 RESID 585 (T): CB 69.336 69.336 68.918 0.418 RESID 585 (T): H 7.615 7.615 7.809 -0.194 RESID 586 (L): N 120.550 120.550 119.998 0.552 RESID 586 (L): HA 4.543 4.543 4.520 0.023 RESID 586 (L): C 176.635 176.635 176.936 -0.301 RESID 586 (L): CA 53.961 53.961 53.995 -0.034 RESID 586 (L): CB 41.072 41.072 40.303 0.769 RESID 586 (L): H 8.254 8.254 7.727 0.527 RESID 587 (A): N 123.048 123.048 123.136 -0.088 RESID 587 (A): HA 4.076 4.076 4.139 -0.063 RESID 587 (A): C 176.356 176.356 176.946 -0.590 RESID 587 (A): CA 52.596 52.596 51.931 0.665 RESID 587 (A): CB 19.431 19.431 19.464 -0.033 RESID 587 (A): H 7.124 7.124 7.147 -0.023 RESID 588 (E): N 118.471 118.471 119.911 -1.440 RESID 588 (E): HA 4.360 4.360 4.481 -0.121 RESID 588 (E): C 177.945 177.945 178.345 -0.400 RESID 588 (E): CA 55.737 55.737 55.683 0.054 RESID 588 (E): CB 31.199 31.199 31.015 0.184 RESID 588 (E): H 8.429 8.429 8.310 0.119 RESID 589 (K): N 121.635 121.635 121.151 0.484 RESID 589 (K): HA 4.150 4.150 4.210 -0.060 RESID 589 (K): C 178.445 178.445 178.259 0.186 RESID 589 (K): CA 60.707 60.707 59.973 0.734 RESID 589 (K): CB 32.790 32.790 32.160 0.630 RESID 589 (K): H 8.763 8.763 8.813 -0.050 RESID 590 (D): N 116.537 116.537 119.201 -2.664 RESID 590 (D): HA 4.320 4.320 4.273 0.047 RESID 590 (D): C 178.649 178.649 178.420 0.229 RESID 590 (D): CA 57.012 57.012 57.730 -0.718 RESID 590 (D): CB 40.089 40.089 39.897 0.192 RESID 590 (D): H 8.814 8.814 8.669 0.145 RESID 591 (E): N 119.611 119.611 119.882 -0.271 RESID 591 (E): HA 4.065 4.065 4.237 -0.172 RESID 591 (E): C 179.582 179.582 178.884 0.698 RESID 591 (E): CA 59.513 59.513 58.980 0.533 RESID 591 (E): CB 29.813 29.813 29.345 0.468 RESID 591 (E): H 7.785 7.785 7.738 0.047 RESID 592 (F): N 117.509 117.509 118.898 -1.389 RESID 592 (F): HA 4.225 4.225 4.482 -0.257 RESID 592 (F): C 178.436 178.436 178.216 0.220 RESID 592 (F): CA 61.611 61.611 61.658 -0.047 RESID 592 (F): CB 38.834 38.834 38.562 0.272 RESID 592 (F): H 7.443 7.443 7.454 -0.011 RESID 593 (E): N 118.501 118.501 119.103 -0.602 RESID 593 (E): HA 4.134 4.134 3.937 0.197 RESID 593 (E): C 178.855 178.855 179.171 -0.316 RESID 593 (E): CA 58.984 58.984 59.312 -0.328 RESID 593 (E): CB 29.067 29.067 28.906 0.161 RESID 593 (E): H 7.952 7.952 8.259 -0.307 RESID 594 (H): N 118.563 118.563 118.787 -0.224 RESID 594 (H): HA 4.213 4.213 4.231 -0.018 RESID 594 (H): C 177.856 177.856 177.644 0.212 RESID 594 (H): CA 59.268 59.268 58.785 0.483 RESID 594 (H): CB 29.037 29.037 29.747 -0.710 RESID 594 (H): H 8.126 8.126 8.385 -0.259 RESID 595 (K): N 119.034 119.034 120.247 -1.213 RESID 595 (K): HA 3.694 3.694 4.170 -0.476 RESID 595 (K): C 178.057 178.057 178.604 -0.547 RESID 595 (K): CA 57.147 57.147 57.746 -0.599 RESID 595 (K): CB 30.777 30.777 31.824 -1.047 RESID 595 (K): H 7.733 7.733 7.760 -0.027 RESID 596 (R): N 120.071 120.071 119.211 0.860 RESID 596 (R): HA 3.648 3.648 3.710 -0.062 RESID 596 (R): C 177.921 177.921 178.302 -0.381 RESID 596 (R): CA 60.178 60.178 59.678 0.500 RESID 596 (R): CB 29.805 29.805 29.996 -0.191 RESID 596 (R): H 8.167 8.167 8.457 -0.290 RESID 597 (K): N 118.731 118.731 118.427 0.304 RESID 597 (K): HA 3.886 3.886 4.021 -0.135 RESID 597 (K): C 178.963 178.963 179.019 -0.056 RESID 597 (K): CA 59.237 59.237 58.739 0.498 RESID 597 (K): CB 31.899 31.899 31.751 0.148 RESID 597 (K): H 7.948 7.948 7.573 0.375 RESID 598 (E): N 118.881 118.881 120.374 -1.493 RESID 598 (E): HA 3.876 3.876 4.130 -0.254 RESID 598 (E): C 179.408 179.408 179.184 0.224 RESID 598 (E): CA 59.385 59.385 59.114 0.271 RESID 598 (E): CB 30.403 30.403 29.538 0.865 RESID 598 (E): H 7.794 7.794 7.628 0.166 RESID 599 (L): N 119.904 119.904 119.663 0.241 RESID 599 (L): HA 4.070 4.070 4.044 0.026 RESID 599 (L): C 178.814 178.814 179.018 -0.204 RESID 599 (L): CA 57.996 57.996 57.942 0.054 RESID 599 (L): CB 42.020 42.020 41.419 0.601 RESID 599 (L): H 7.800 7.800 8.551 -0.751 RESID 600 (E): N 122.446 122.446 120.575 1.871 RESID 600 (E): HA 4.166 4.166 4.118 0.048 RESID 600 (E): C 178.550 178.550 178.902 -0.352 RESID 600 (E): CA 59.731 59.731 59.592 0.139 RESID 600 (E): CB 30.269 30.269 29.523 0.747 RESID 600 (E): H 8.948 8.948 7.876 1.072 RESID 601 (Q): N 116.068 116.068 117.949 -1.881 RESID 601 (Q): HA 3.951 3.951 4.074 -0.123 RESID 601 (Q): C 178.277 178.277 178.493 -0.216 RESID 601 (Q): CA 58.526 58.526 58.343 0.183 RESID 601 (Q): CB 28.622 28.622 28.709 -0.087 RESID 601 (Q): H 8.109 8.109 7.691 0.418 RESID 602 (V): N 116.121 116.121 118.629 -2.508 RESID 602 (V): HA 3.805 3.805 3.946 -0.141 RESID 602 (V): C 177.423 177.423 177.274 0.149 RESID 602 (V): CA 65.105 65.105 64.653 0.452 RESID 602 (V): CB 33.177 33.177 32.118 1.059 RESID 602 (V): H 7.171 7.171 7.568 -0.397 RESID 603 (C): N 114.504 114.504 115.718 -1.214 RESID 603 (C): HA 3.998 3.998 4.332 -0.334 RESID 603 (C): C 176.503 176.503 176.549 -0.046 RESID 603 (C): CA 63.325 63.325 60.361 2.964 RESID 603 (C): CB 28.665 28.665 27.095 1.570 RESID 603 (C): H 8.138 8.138 7.978 0.160 RESID 604 (N): N 119.915 119.915 121.873 -1.958 RESID 604 (N): HA 4.574 4.574 4.531 0.043 RESID 604 (N): CA 57.815 57.815 57.685 0.130 RESID 604 (N): CB 35.815 35.815 36.488 -0.673 RESID 604 (N): H 9.045 9.045 8.718 0.327 RESID 605 (P): HA 4.271 4.271 4.298 -0.027 RESID 605 (P): C 177.471 177.471 177.253 0.218 RESID 605 (P): CA 65.670 65.670 65.411 0.259 RESID 605 (P): CB 31.588 31.588 31.289 0.299 RESID 606 (I): N 115.752 115.752 114.177 1.575 RESID 606 (I): HA 3.818 3.818 4.011 -0.193 RESID 606 (I): C 177.032 177.032 178.039 -1.007 RESID 606 (I): CA 63.318 63.318 63.774 -0.456 RESID 606 (I): CB 39.624 39.624 38.139 1.485 RESID 606 (I): H 6.851 6.851 7.345 -0.494 RESID 607 (I): N 116.042 116.042 122.751 -6.709 RESID 607 (I): HA 4.006 4.006 3.769 0.237 RESID 607 (I): C 177.236 177.236 178.275 -1.039 RESID 607 (I): CA 61.726 61.726 64.169 -2.443 RESID 607 (I): CB 38.302 38.302 37.437 0.865 RESID 607 (I): H 8.032 8.032 8.825 -0.793 RESID 608 (S): N 115.855 115.855 115.886 -0.031 RESID 608 (S): HA 4.277 4.277 4.304 -0.027 RESID 608 (S): C 175.111 175.111 175.330 -0.219 RESID 608 (S): CA 60.134 60.134 60.925 -0.791 RESID 608 (S): CB 63.480 63.480 63.134 0.346 RESID 608 (S): H 8.001 8.001 8.223 -0.222 RESID 609 (G): N 109.991 109.991 107.274 2.717 RESID 609 (G): C 173.508 173.508 173.531 -0.023 RESID 609 (G): CA 45.315 45.315 44.859 0.456 RESID 609 (G): H 7.924 7.924 7.838 0.086 N HA C CA CB H RESID 539 (K): 2.134 -0.367 -0.426 1.014 0.662 0.051 RESID 540 (N): 0.457 -0.020 0.163 -0.321 0.762 -0.430 RESID 541 (A): -0.938 -0.053 0.498 -0.010 -0.312 0.287 RESID 542 (L): 0.712 0.121 -2.103 -0.124 0.381 -0.469 RESID 543 (E): -0.600 -0.532 -1.281 0.037 0.601 -0.540 RESID 544 (S): -3.459 -0.059 -0.628 0.329 0.246 0.144 RESID 545 (Y): -1.506 0.210 0.237 -0.086 0.648 -0.439 RESID 546 (A): -1.826 -0.357 -0.129 0.381 -0.400 -0.253 RESID 547 (F): -2.689 -0.050 1.205 -0.916 -0.446 -0.689 RESID 548 (N): 1.801 -0.052 0.361 -0.377 -0.141 0.163 RESID 549 (M): 3.340 0.057 -1.311 -0.544 1.165 0.170 RESID 550 (K): -1.395 -0.168 -1.066 -0.191 0.700 -0.791 RESID 551 (S): -3.210 -0.136 1.034 0.268 -0.233 -0.622 RESID 552 (A): 1.261 -0.077 0.298 0.662 -0.695 0.349 RESID 553 (V): -4.211 0.253 -1.040 -1.617 -0.404 -0.152 RESID 554 (E): 1.486 -0.080 0.980 0.570 0.623 -0.242 RESID 555 (D): 0.207 -0.113 0.796 1.211 0.613 -0.005 RESID 556 (E): 2.526 -0.182 1.542 1.307 0.089 0.218 RESID 557 (G): 3.439 ----- 0.304 0.894 ----- 0.532 RESID 558 (L): -1.533 0.005 1.971 0.615 -0.039 -0.375 RESID 559 (K): 1.744 -0.056 0.579 0.895 0.326 -0.029 RESID 560 (G): -3.713 ----- -0.610 0.116 ----- 0.292 RESID 561 (K): -2.099 0.138 -0.754 -0.757 1.140 0.193 RESID 562 (I): -2.916 0.277 0.537 -0.820 0.325 0.034 RESID 563 (S): 2.717 -0.194 -0.553 -0.429 0.538 0.691 RESID 564 (E): -0.742 -0.100 0.935 0.164 0.069 -0.023 RESID 565 (A): -1.490 -0.024 0.838 -0.162 0.793 0.040 RESID 566 (D): 2.493 0.116 -0.723 -0.531 -0.442 0.015 RESID 567 (K): -0.067 -0.276 -1.084 0.721 0.189 0.318 RESID 568 (K): -0.768 -0.117 -1.628 -0.365 -0.004 -0.583 RESID 569 (K): -1.228 -0.055 1.168 0.668 0.639 -0.439 RESID 570 (V): -2.635 -0.280 0.465 1.029 0.430 -0.177 RESID 571 (L): -0.462 -0.053 1.481 0.197 -0.136 0.295 RESID 572 (D): 1.017 0.013 0.818 -0.492 -1.220 1.096 RESID 573 (K): 1.446 0.153 0.283 -1.694 -1.004 -0.548 RESID 574 (C): -1.940 -0.248 -0.246 3.234 0.141 0.228 RESID 575 (Q): -0.998 -0.025 -0.651 -0.390 0.018 -0.205 RESID 576 (E): 1.183 -0.069 0.499 0.227 0.402 0.300 RESID 577 (V): -0.154 -0.105 -0.839 1.314 -0.380 0.211 RESID 578 (I): 1.523 -0.043 0.492 -0.395 -0.005 -0.139 RESID 579 (S): 0.389 -0.045 0.512 0.788 0.115 0.043 RESID 580 (W): 0.107 -0.389 1.512 1.105 -1.090 0.355 RESID 581 (L): 2.563 -0.134 0.723 0.318 0.707 0.482 RESID 582 (D): 0.637 -0.066 -0.930 -0.109 -0.025 -0.123 RESID 583 (A): -1.657 0.104 -0.161 -1.405 0.492 -0.192 RESID 584 (N): 1.411 -0.138 -0.258 0.397 -0.561 -0.538 RESID 585 (T): -0.886 -0.299 0.298 1.535 0.418 -0.194 RESID 586 (L): 0.552 0.023 -0.301 -0.034 0.769 0.527 RESID 587 (A): -0.088 -0.063 -0.590 0.665 -0.033 -0.023 RESID 588 (E): -1.440 -0.121 -0.400 0.054 0.184 0.119 RESID 589 (K): 0.484 -0.060 0.186 0.734 0.630 -0.050 RESID 590 (D): -2.664 0.047 0.229 -0.718 0.192 0.145 RESID 591 (E): -0.271 -0.172 0.698 0.533 0.468 0.047 RESID 592 (F): -1.389 -0.257 0.220 -0.047 0.272 -0.011 RESID 593 (E): -0.602 0.197 -0.316 -0.328 0.161 -0.307 RESID 594 (H): -0.224 -0.018 0.212 0.483 -0.710 -0.259 RESID 595 (K): -1.213 -0.476 -0.547 -0.599 -1.047 -0.027 RESID 596 (R): 0.860 -0.062 -0.381 0.500 -0.191 -0.290 RESID 597 (K): 0.304 -0.135 -0.056 0.498 0.148 0.375 RESID 598 (E): -1.493 -0.254 0.224 0.271 0.865 0.166 RESID 599 (L): 0.241 0.026 -0.204 0.054 0.601 -0.751 RESID 600 (E): 1.871 0.048 -0.352 0.139 0.747 1.072 RESID 601 (Q): -1.881 -0.123 -0.216 0.183 -0.087 0.418 RESID 602 (V): -2.508 -0.141 0.149 0.452 1.059 -0.397 RESID 603 (C): -1.214 -0.334 -0.046 2.964 1.570 0.160 RESID 604 (N): -1.958 0.043 ----- 0.130 -0.673 0.327 RESID 605 (P): ----- -0.027 0.218 0.259 0.299 ----- RESID 606 (I): 1.575 -0.193 -1.007 -0.456 1.485 -0.494 RESID 607 (I): -6.709 0.237 -1.039 -2.443 0.865 -0.793 RESID 608 (S): -0.031 -0.027 -0.219 -0.791 0.346 -0.222 RESID 609 (G): 2.717 ----- -0.023 0.456 ----- 0.086 DATA CS_STAT_INFO N RMS: 1.962 ppm Count: 71 Average Difference: 0.307 +/- 1.952 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 75 Average Difference: 0.079 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.797 ppm Count: 71 Average Difference: -0.022 +/- 0.803 ppm DATA CS_STAT_INFO CA RMS: 0.891 ppm Count: 72 Average Difference: -0.166 +/- 0.881 ppm DATA CS_STAT_INFO CB RMS: 0.617 ppm Count: 69 Average Difference: -0.196 +/- 0.589 ppm DATA CS_STAT_INFO HN RMS: 0.397 ppm Count: 71 Average Difference: 0.020 +/- 0.399 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.596 2.744 RESID 538 (A): HA 4.107 4.107 3.991 0.116 RESID 538 (A): C 179.658 179.658 178.537 1.121 RESID 538 (A): CA 54.791 54.791 54.418 0.373 RESID 538 (A): CB 18.607 18.607 18.707 -0.100 RESID 538 (A): H 8.781 8.781 7.992 0.789 RESID 539 (K): N 120.439 120.439 118.523 1.916 RESID 539 (K): HA 3.265 3.265 3.485 -0.220 RESID 539 (K): C 177.428 177.428 177.961 -0.533 RESID 539 (K): CA 59.741 59.741 58.612 1.129 RESID 539 (K): CB 32.242 32.242 31.567 0.675 RESID 539 (K): H 8.006 8.006 7.825 0.181 RESID 540 (N): N 117.109 117.109 116.564 0.545 RESID 540 (N): HA 4.381 4.381 4.441 -0.060 RESID 540 (N): C 177.598 177.598 177.305 0.293 RESID 540 (N): CA 55.758 55.758 56.244 -0.486 RESID 540 (N): CB 38.286 38.286 37.993 0.293 RESID 540 (N): H 7.789 7.789 8.156 -0.367 RESID 541 (A): N 122.489 122.489 123.105 -0.616 RESID 541 (A): HA 4.104 4.104 4.128 -0.024 RESID 541 (A): C 180.393 180.393 179.928 0.465 RESID 541 (A): CA 55.036 55.036 55.086 -0.050 RESID 541 (A): CB 18.155 18.155 18.418 -0.263 RESID 541 (A): H 8.209 8.209 8.354 -0.145 RESID 542 (L): N 120.603 120.603 119.640 0.963 RESID 542 (L): HA 4.193 4.193 4.072 0.121 RESID 542 (L): C 177.015 177.015 179.222 -2.207 RESID 542 (L): CA 57.955 57.955 58.230 -0.275 RESID 542 (L): CB 41.223 41.223 40.845 0.378 RESID 542 (L): H 7.775 7.775 8.438 -0.663 RESID 543 (E): N 119.550 119.550 119.729 -0.179 RESID 543 (E): HA 3.555 3.555 4.136 -0.581 RESID 543 (E): C 177.949 177.949 179.170 -1.221 RESID 543 (E): CA 60.312 60.312 60.097 0.214 RESID 543 (E): CB 30.425 30.425 29.740 0.685 RESID 543 (E): H 8.418 8.418 8.608 -0.190 RESID 544 (S): N 112.181 112.181 115.898 -3.717 RESID 544 (S): HA 4.192 4.192 4.243 -0.051 RESID 544 (S): C 176.285 176.285 176.780 -0.495 RESID 544 (S): CA 61.890 61.890 61.196 0.694 RESID 544 (S): CB 63.000 63.000 62.951 0.049 RESID 544 (S): H 8.313 8.313 8.067 0.246 RESID 545 (Y): N 122.309 122.309 123.311 -1.002 RESID 545 (Y): HA 4.389 4.389 4.186 0.203 RESID 545 (Y): C 177.193 177.193 177.185 0.008 RESID 545 (Y): CA 61.342 61.342 61.274 0.068 RESID 545 (Y): CB 38.887 38.887 38.269 0.618 RESID 545 (Y): H 7.811 7.811 8.398 -0.587 RESID 546 (A): N 120.404 120.404 122.218 -1.814 RESID 546 (A): HA 3.789 3.789 4.187 -0.398 RESID 546 (A): C 179.480 179.480 180.104 -0.624 RESID 546 (A): CA 55.688 55.688 54.884 0.804 RESID 546 (A): CB 17.626 17.626 18.184 -0.558 RESID 546 (A): H 8.456 8.456 8.746 -0.290 RESID 547 (F): N 116.158 116.158 119.133 -2.975 RESID 547 (F): HA 4.145 4.145 4.095 0.050 RESID 547 (F): C 179.133 179.133 177.809 1.324 RESID 547 (F): CA 61.413 61.413 62.975 -1.562 RESID 547 (F): CB 38.280 38.280 38.787 -0.507 RESID 547 (F): H 8.430 8.430 8.982 -0.552 RESID 548 (N): N 120.231 120.231 118.330 1.901 RESID 548 (N): HA 4.419 4.419 4.470 -0.051 RESID 548 (N): C 178.326 178.326 178.006 0.320 RESID 548 (N): CA 55.952 55.952 56.338 -0.386 RESID 548 (N): CB 37.954 37.954 38.139 -0.185 RESID 548 (N): H 8.654 8.654 8.591 0.063 RESID 549 (M): N 121.990 121.990 118.565 3.425 RESID 549 (M): HA 4.278 4.278 4.234 0.044 RESID 549 (M): C 176.929 176.929 178.245 -1.316 RESID 549 (M): CA 57.182 57.182 57.686 -0.504 RESID 549 (M): CB 32.998 32.998 31.852 1.146 RESID 549 (M): H 8.331 8.331 8.331 -0.000 RESID 550 (K): N 119.946 119.946 121.275 -1.329 RESID 550 (K): HA 3.715 3.715 3.899 -0.184 RESID 550 (K): C 177.879 177.879 179.040 -1.161 RESID 550 (K): CA 59.971 59.971 60.038 -0.067 RESID 550 (K): CB 32.810 32.810 32.261 0.549 RESID 550 (K): H 7.731 7.731 8.458 -0.727 RESID 551 (S): N 111.477 111.477 115.262 -3.785 RESID 551 (S): HA 4.093 4.093 4.206 -0.113 RESID 551 (S): C 177.031 177.031 176.522 0.509 RESID 551 (S): CA 61.173 61.173 61.244 -0.071 RESID 551 (S): CB 63.007 63.007 62.824 0.183 RESID 551 (S): H 7.766 7.766 8.472 -0.706 RESID 552 (A): N 123.689 123.689 123.076 0.613 RESID 552 (A): HA 4.083 4.083 4.156 -0.073 RESID 552 (A): C 180.384 180.384 179.762 0.622 RESID 552 (A): CA 55.288 55.288 54.774 0.514 RESID 552 (A): CB 18.165 18.165 18.626 -0.461 RESID 552 (A): H 8.089 8.089 7.769 0.320 RESID 553 (V): N 109.294 109.294 113.372 -4.078 RESID 553 (V): HA 4.016 4.016 3.854 0.162 RESID 553 (V): C 176.352 176.352 177.436 -1.084 RESID 553 (V): CA 63.758 63.758 65.145 -1.387 RESID 553 (V): CB 31.652 31.652 32.006 -0.354 RESID 553 (V): H 7.560 7.560 7.557 0.003 RESID 554 (E): N 118.414 118.414 117.668 0.746 RESID 554 (E): HA 4.215 4.215 4.194 0.021 RESID 554 (E): C 176.794 176.794 176.197 0.597 RESID 554 (E): CA 56.744 56.744 56.489 0.255 RESID 554 (E): CB 30.159 30.159 29.416 0.743 RESID 554 (E): H 7.389 7.389 7.665 -0.276 RESID 555 (D): N 120.735 120.735 120.267 0.468 RESID 555 (D): HA 4.367 4.367 4.587 -0.220 RESID 555 (D): C 178.171 178.171 177.035 1.136 RESID 555 (D): CA 55.867 55.867 54.261 1.606 RESID 555 (D): CB 42.874 42.874 42.421 0.453 RESID 555 (D): H 7.224 7.224 7.326 -0.102 RESID 556 (E): N 126.927 126.927 125.460 1.467 RESID 556 (E): HA 3.981 3.981 4.155 -0.174 RESID 556 (E): C 178.691 178.691 177.568 1.123 RESID 556 (E): CA 59.144 59.144 58.393 0.751 RESID 556 (E): CB 29.550 29.550 29.334 0.216 RESID 556 (E): H 9.007 9.007 8.782 0.225 RESID 557 (G): N 108.255 108.255 105.814 2.441 RESID 557 (G): C 175.344 175.344 175.059 0.285 RESID 557 (G): CA 46.408 46.408 45.491 0.917 RESID 557 (G): H 9.031 9.031 8.335 0.696 RESID 558 (L): N 119.463 119.463 120.977 -1.514 RESID 558 (L): HA 4.346 4.346 4.440 -0.094 RESID 558 (L): C 177.893 177.893 176.510 1.383 RESID 558 (L): CA 54.920 54.920 54.507 0.413 RESID 558 (L): CB 42.386 42.386 42.854 -0.468 RESID 558 (L): H 7.606 7.606 7.666 -0.060 RESID 559 (K): N 120.994 120.994 119.679 1.315 RESID 559 (K): HA 4.072 4.072 4.085 -0.013 RESID 559 (K): C 177.830 177.830 177.028 0.802 RESID 559 (K): CA 58.477 58.477 57.718 0.759 RESID 559 (K): CB 32.359 32.359 32.045 0.314 RESID 559 (K): H 7.572 7.572 7.735 -0.163 RESID 560 (G): N 111.895 111.895 115.069 -3.174 RESID 560 (G): C 174.451 174.451 175.391 -0.940 RESID 560 (G): CA 45.586 45.586 45.432 0.154 RESID 560 (G): H 8.770 8.770 8.615 0.155 RESID 561 (K): N 118.925 118.925 120.462 -1.537 RESID 561 (K): HA 4.336 4.336 4.256 0.080 RESID 561 (K): C 175.860 175.860 177.087 -1.227 RESID 561 (K): CA 56.866 56.866 57.663 -0.797 RESID 561 (K): CB 34.201 34.201 33.315 0.886 RESID 561 (K): H 8.116 8.116 7.820 0.296 RESID 562 (I): N 116.463 116.463 119.800 -3.337 RESID 562 (I): HA 4.498 4.498 4.358 0.140 RESID 562 (I): C 174.838 174.838 174.229 0.609 RESID 562 (I): CA 59.388 59.388 59.844 -0.456 RESID 562 (I): CB 40.669 40.669 40.606 0.063 RESID 562 (I): H 7.430 7.430 7.353 0.077 RESID 563 (S): N 124.501 124.501 121.903 2.598 RESID 563 (S): HA 4.404 4.404 4.546 -0.142 RESID 563 (S): C 174.870 174.870 175.416 -0.546 RESID 563 (S): CA 57.432 57.432 57.344 0.088 RESID 563 (S): CB 64.793 64.793 64.347 0.447 RESID 563 (S): H 9.375 9.375 8.563 0.812 RESID 564 (E): N 122.048 122.048 124.844 -2.796 RESID 564 (E): HA 3.900 3.900 3.969 -0.069 RESID 564 (E): C 179.396 179.396 178.381 1.015 RESID 564 (E): CA 59.714 59.714 59.738 -0.024 RESID 564 (E): CB 29.218 29.218 28.997 0.221 RESID 564 (E): H 8.970 8.970 9.104 -0.135 RESID 565 (A): N 120.829 120.829 122.032 -1.203 RESID 565 (A): HA 4.046 4.046 4.096 -0.050 RESID 565 (A): C 180.524 180.524 179.839 0.685 RESID 565 (A): CA 55.038 55.038 55.298 -0.260 RESID 565 (A): CB 18.463 18.463 18.164 0.299 RESID 565 (A): H 8.465 8.465 8.452 0.013 RESID 566 (D): N 121.111 121.111 119.235 1.876 RESID 566 (D): HA 4.439 4.439 4.335 0.104 RESID 566 (D): C 177.738 177.738 178.531 -0.793 RESID 566 (D): CA 57.306 57.306 58.109 -0.803 RESID 566 (D): CB 39.955 39.955 40.446 -0.491 RESID 566 (D): H 7.835 7.835 7.775 0.060 RESID 567 (K): N 121.278 121.278 120.971 0.307 RESID 567 (K): HA 3.593 3.593 3.829 -0.236 RESID 567 (K): C 177.700 177.700 178.638 -0.938 RESID 567 (K): CA 60.553 60.553 59.754 0.799 RESID 567 (K): CB 32.596 32.596 32.460 0.136 RESID 567 (K): H 8.379 8.379 8.236 0.143 RESID 568 (K): N 117.531 117.531 118.489 -0.958 RESID 568 (K): HA 3.839 3.839 3.955 -0.116 RESID 568 (K): C 177.391 177.391 178.869 -1.478 RESID 568 (K): CA 59.407 59.407 59.793 -0.386 RESID 568 (K): CB 32.481 32.481 32.509 -0.028 RESID 568 (K): H 7.846 7.846 8.415 -0.569 RESID 569 (K): N 118.376 118.376 119.617 -1.241 RESID 569 (K): HA 3.999 3.999 4.032 -0.033 RESID 569 (K): C 180.064 180.064 179.055 1.009 RESID 569 (K): CA 59.953 59.953 59.298 0.655 RESID 569 (K): CB 32.854 32.854 32.164 0.690 RESID 569 (K): H 7.647 7.647 8.067 -0.420 RESID 570 (V): N 118.353 118.353 120.933 -2.580 RESID 570 (V): HA 3.474 3.474 3.745 -0.271 RESID 570 (V): C 178.019 178.019 177.366 0.653 RESID 570 (V): CA 66.952 66.952 65.954 0.998 RESID 570 (V): CB 32.533 32.533 32.132 0.401 RESID 570 (V): H 7.638 7.638 7.827 -0.189 RESID 571 (L): N 120.671 120.671 121.255 -0.584 RESID 571 (L): HA 3.790 3.790 3.799 -0.009 RESID 571 (L): C 180.444 180.444 178.835 1.609 RESID 571 (L): CA 58.913 58.913 58.893 0.020 RESID 571 (L): CB 41.208 41.208 41.196 0.012 RESID 571 (L): H 8.693 8.693 8.357 0.336 RESID 572 (D): N 120.071 120.071 119.132 0.939 RESID 572 (D): HA 4.319 4.319 4.271 0.048 RESID 572 (D): C 179.345 179.345 178.619 0.726 RESID 572 (D): CA 57.283 57.283 57.991 -0.708 RESID 572 (D): CB 39.676 39.676 40.976 -1.300 RESID 572 (D): H 9.265 9.265 8.443 0.822 RESID 573 (K): N 121.858 121.858 120.650 1.208 RESID 573 (K): HA 4.260 4.260 4.129 0.131 RESID 573 (K): C 178.856 178.856 178.993 -0.137 RESID 573 (K): CA 57.061 57.061 58.480 -1.419 RESID 573 (K): CB 30.986 30.986 31.823 -0.837 RESID 573 (K): H 7.674 7.674 7.887 -0.213 RESID 574 (C): N 117.635 117.635 118.375 -0.740 RESID 574 (C): HA 3.863 3.863 4.066 -0.203 RESID 574 (C): C 176.479 176.479 177.049 -0.570 RESID 574 (C): CA 65.570 65.570 64.304 1.266 RESID 574 (C): CB 26.680 26.680 27.003 -0.323 RESID 574 (C): H 8.818 8.818 8.845 -0.027 RESID 575 (Q): N 118.089 118.089 118.933 -0.844 RESID 575 (Q): HA 3.959 3.959 4.038 -0.079 RESID 575 (Q): C 178.023 178.023 178.448 -0.425 RESID 575 (Q): CA 58.669 58.669 58.770 -0.101 RESID 575 (Q): CB 28.090 28.090 28.065 0.025 RESID 575 (Q): H 8.203 8.203 8.214 -0.011 RESID 576 (E): N 121.535 121.535 121.470 0.065 RESID 576 (E): HA 3.992 3.992 4.084 -0.092 RESID 576 (E): C 179.586 179.586 179.097 0.489 RESID 576 (E): CA 59.889 59.889 59.814 0.075 RESID 576 (E): CB 30.013 30.013 29.596 0.416 RESID 576 (E): H 8.074 8.074 7.868 0.206 RESID 577 (V): N 120.038 120.038 120.277 -0.239 RESID 577 (V): HA 3.711 3.711 3.802 -0.091 RESID 577 (V): C 177.102 177.102 178.033 -0.931 RESID 577 (V): CA 67.120 67.120 65.691 1.429 RESID 577 (V): CB 31.532 31.532 31.918 -0.386 RESID 577 (V): H 8.144 8.144 7.930 0.214 RESID 578 (I): N 122.306 122.306 120.175 2.131 RESID 578 (I): HA 3.697 3.697 3.728 -0.031 RESID 578 (I): C 178.491 178.491 177.941 0.550 RESID 578 (I): CA 65.618 65.618 65.943 -0.325 RESID 578 (I): CB 37.687 37.687 37.667 0.020 RESID 578 (I): H 8.504 8.504 8.553 -0.049 RESID 579 (S): N 115.928 115.928 115.877 0.051 RESID 579 (S): HA 4.265 4.265 4.265 0.000 RESID 579 (S): C 177.129 177.129 176.720 0.409 RESID 579 (S): CA 62.208 62.208 61.545 0.663 RESID 579 (S): CB 62.906 62.906 62.936 -0.030 RESID 579 (S): H 8.562 8.562 8.586 -0.024 RESID 580 (W): N 124.917 124.917 125.384 -0.467 RESID 580 (W): HA 4.041 4.041 4.402 -0.361 RESID 580 (W): C 179.278 179.278 177.835 1.443 RESID 580 (W): CA 62.505 62.505 61.243 1.262 RESID 580 (W): CB 28.518 28.518 29.619 -1.101 RESID 580 (W): H 8.406 8.406 8.007 0.399 RESID 581 (L): N 122.211 122.211 120.122 2.089 RESID 581 (L): HA 3.656 3.656 3.922 -0.266 RESID 581 (L): C 179.119 179.119 179.565 -0.446 RESID 581 (L): CA 58.434 58.434 57.975 0.459 RESID 581 (L): CB 42.539 42.539 41.843 0.696 RESID 581 (L): H 9.012 9.012 8.563 0.449 RESID 582 (D): N 117.724 117.724 118.499 -0.775 RESID 582 (D): HA 4.278 4.278 4.312 -0.034 RESID 582 (D): C 177.154 177.154 177.465 -0.311 RESID 582 (D): CA 56.794 56.794 57.009 -0.215 RESID 582 (D): CB 41.189 41.189 41.034 0.155 RESID 582 (D): H 7.665 7.665 7.894 -0.229 RESID 583 (A): N 118.604 118.604 119.125 -0.521 RESID 583 (A): HA 4.288 4.288 4.117 0.171 RESID 583 (A): C 177.776 177.776 177.882 -0.106 RESID 583 (A): CA 52.353 52.353 53.821 -1.468 RESID 583 (A): CB 19.893 19.893 19.219 0.674 RESID 583 (A): H 7.129 7.129 7.344 -0.215 RESID 584 (N): N 118.883 118.883 116.728 2.155 RESID 584 (N): HA 4.671 4.671 4.768 -0.097 RESID 584 (N): C 174.761 174.761 174.707 0.054 RESID 584 (N): CA 52.848 52.848 52.508 0.340 RESID 584 (N): CB 37.968 37.968 38.592 -0.624 RESID 584 (N): H 7.284 7.284 7.610 -0.326 RESID 585 (T): N 112.258 112.258 111.831 0.427 RESID 585 (T): HA 3.967 3.967 4.325 -0.358 RESID 585 (T): C 175.787 175.787 175.442 0.345 RESID 585 (T): CA 65.175 65.175 63.944 1.230 RESID 585 (T): CB 69.336 69.336 69.315 0.021 RESID 585 (T): H 7.615 7.615 7.962 -0.347 RESID 586 (L): N 120.550 120.550 119.350 1.200 RESID 586 (L): HA 4.543 4.543 4.573 -0.030 RESID 586 (L): C 176.635 176.635 176.801 -0.166 RESID 586 (L): CA 53.961 53.961 53.884 0.077 RESID 586 (L): CB 41.072 41.072 40.934 0.139 RESID 586 (L): H 8.254 8.254 7.815 0.439 RESID 587 (A): N 123.048 123.048 122.362 0.686 RESID 587 (A): HA 4.076 4.076 4.069 0.007 RESID 587 (A): C 176.356 176.356 177.429 -1.073 RESID 587 (A): CA 52.596 52.596 52.250 0.346 RESID 587 (A): CB 19.431 19.431 19.172 0.258 RESID 587 (A): H 7.124 7.124 7.023 0.101 RESID 588 (E): N 118.471 118.471 119.900 -1.429 RESID 588 (E): HA 4.360 4.360 4.453 -0.093 RESID 588 (E): C 177.945 177.945 178.123 -0.178 RESID 588 (E): CA 55.737 55.737 55.821 -0.084 RESID 588 (E): CB 31.199 31.199 30.600 0.599 RESID 588 (E): H 8.429 8.429 8.371 0.058 RESID 589 (K): N 121.635 121.635 120.727 0.908 RESID 589 (K): HA 4.150 4.150 4.330 -0.180 RESID 589 (K): C 178.445 178.445 178.209 0.236 RESID 589 (K): CA 60.707 60.707 60.068 0.639 RESID 589 (K): CB 32.790 32.790 32.080 0.710 RESID 589 (K): H 8.763 8.763 8.885 -0.122 RESID 590 (D): N 116.537 116.537 119.176 -2.639 RESID 590 (D): HA 4.320 4.320 4.284 0.036 RESID 590 (D): C 178.649 178.649 178.335 0.314 RESID 590 (D): CA 57.012 57.012 57.780 -0.768 RESID 590 (D): CB 40.089 40.089 40.237 -0.148 RESID 590 (D): H 8.814 8.814 8.623 0.191 RESID 591 (E): N 119.611 119.611 119.284 0.327 RESID 591 (E): HA 4.065 4.065 4.274 -0.209 RESID 591 (E): C 179.582 179.582 179.074 0.508 RESID 591 (E): CA 59.513 59.513 59.203 0.310 RESID 591 (E): CB 29.813 29.813 29.205 0.608 RESID 591 (E): H 7.785 7.785 7.961 -0.176 RESID 592 (F): N 117.509 117.509 118.431 -0.922 RESID 592 (F): HA 4.225 4.225 4.282 -0.057 RESID 592 (F): C 178.436 178.436 177.990 0.446 RESID 592 (F): CA 61.611 61.611 62.002 -0.391 RESID 592 (F): CB 38.834 38.834 38.530 0.304 RESID 592 (F): H 7.443 7.443 7.523 -0.080 RESID 593 (E): N 118.501 118.501 119.862 -1.361 RESID 593 (E): HA 4.134 4.134 3.966 0.168 RESID 593 (E): C 178.855 178.855 179.386 -0.531 RESID 593 (E): CA 58.984 58.984 59.600 -0.616 RESID 593 (E): CB 29.067 29.067 28.855 0.212 RESID 593 (E): H 7.952 7.952 8.521 -0.569 RESID 594 (H): N 118.563 118.563 117.971 0.592 RESID 594 (H): HA 4.213 4.213 4.309 -0.096 RESID 594 (H): C 177.856 177.856 177.662 0.194 RESID 594 (H): CA 59.268 59.268 59.194 0.074 RESID 594 (H): CB 29.037 29.037 29.579 -0.542 RESID 594 (H): H 8.126 8.126 8.389 -0.263 RESID 595 (K): N 119.034 119.034 120.687 -1.653 RESID 595 (K): HA 3.694 3.694 4.102 -0.408 RESID 595 (K): C 178.057 178.057 178.879 -0.822 RESID 595 (K): CA 57.147 57.147 58.431 -1.284 RESID 595 (K): CB 30.777 30.777 31.817 -1.040 RESID 595 (K): H 7.733 7.733 7.660 0.073 RESID 596 (R): N 120.071 120.071 119.368 0.703 RESID 596 (R): HA 3.648 3.648 3.724 -0.076 RESID 596 (R): C 177.921 177.921 178.025 -0.104 RESID 596 (R): CA 60.178 60.178 59.857 0.321 RESID 596 (R): CB 29.805 29.805 30.065 -0.260 RESID 596 (R): H 8.167 8.167 8.421 -0.254 RESID 597 (K): N 118.731 118.731 118.316 0.415 RESID 597 (K): HA 3.886 3.886 4.149 -0.263 RESID 597 (K): C 178.963 178.963 179.539 -0.576 RESID 597 (K): CA 59.237 59.237 58.391 0.846 RESID 597 (K): CB 31.899 31.899 31.523 0.376 RESID 597 (K): H 7.948 7.948 7.759 0.189 RESID 598 (E): N 118.881 118.881 119.948 -1.067 RESID 598 (E): HA 3.876 3.876 3.960 -0.084 RESID 598 (E): C 179.408 179.408 179.078 0.330 RESID 598 (E): CA 59.385 59.385 59.147 0.238 RESID 598 (E): CB 30.403 30.403 29.520 0.883 RESID 598 (E): H 7.794 7.794 7.737 0.057 RESID 599 (L): N 119.904 119.904 120.563 -0.659 RESID 599 (L): HA 4.070 4.070 3.930 0.140 RESID 599 (L): C 178.814 178.814 179.139 -0.325 RESID 599 (L): CA 57.996 57.996 57.966 0.030 RESID 599 (L): CB 42.020 42.020 41.311 0.709 RESID 599 (L): H 7.800 7.800 8.182 -0.382 RESID 600 (E): N 122.446 122.446 120.311 2.135 RESID 600 (E): HA 4.166 4.166 4.042 0.124 RESID 600 (E): C 178.550 178.550 179.139 -0.589 RESID 600 (E): CA 59.731 59.731 59.547 0.184 RESID 600 (E): CB 30.269 30.269 29.397 0.872 RESID 600 (E): H 8.948 8.948 8.563 0.385 RESID 601 (Q): N 116.068 116.068 117.059 -0.991 RESID 601 (Q): HA 3.951 3.951 4.119 -0.168 RESID 601 (Q): C 178.277 178.277 178.347 -0.070 RESID 601 (Q): CA 58.526 58.526 57.892 0.634 RESID 601 (Q): CB 28.622 28.622 28.362 0.260 RESID 601 (Q): H 8.109 8.109 7.993 0.116 RESID 602 (V): N 116.121 116.121 118.764 -2.643 RESID 602 (V): HA 3.805 3.805 3.971 -0.166 RESID 602 (V): C 177.423 177.423 177.345 0.078 RESID 602 (V): CA 65.105 65.105 64.602 0.503 RESID 602 (V): CB 33.177 33.177 32.107 1.070 RESID 602 (V): H 7.171 7.171 7.594 -0.423 RESID 603 (C): N 114.504 114.504 115.698 -1.194 RESID 603 (C): HA 3.998 3.998 4.344 -0.346 RESID 603 (C): C 176.503 176.503 176.613 -0.110 RESID 603 (C): CA 63.325 63.325 60.199 3.126 RESID 603 (C): CB 28.665 28.665 27.080 1.585 RESID 603 (C): H 8.138 8.138 8.072 0.066 RESID 604 (N): N 119.915 119.915 121.788 -1.873 RESID 604 (N): HA 4.574 4.574 4.526 0.048 RESID 604 (N): CA 57.815 57.815 57.655 0.160 RESID 604 (N): CB 35.815 35.815 36.547 -0.732 RESID 604 (N): H 9.045 9.045 8.766 0.279 RESID 605 (P): HA 4.271 4.271 4.264 0.007 RESID 605 (P): C 177.471 177.471 177.260 0.211 RESID 605 (P): CA 65.670 65.670 65.200 0.470 RESID 605 (P): CB 31.588 31.588 31.290 0.298 RESID 606 (I): N 115.752 115.752 113.749 2.003 RESID 606 (I): HA 3.818 3.818 4.195 -0.377 RESID 606 (I): C 177.032 177.032 177.991 -0.959 RESID 606 (I): CA 63.318 63.318 63.226 0.092 RESID 606 (I): CB 39.624 39.624 38.473 1.151 RESID 606 (I): H 6.851 6.851 7.388 -0.537 RESID 607 (I): N 116.042 116.042 122.359 -6.317 RESID 607 (I): HA 4.006 4.006 3.738 0.268 RESID 607 (I): C 177.236 177.236 178.282 -1.046 RESID 607 (I): CA 61.726 61.726 64.092 -2.366 RESID 607 (I): CB 38.302 38.302 37.272 1.030 RESID 607 (I): H 8.032 8.032 8.662 -0.630 RESID 608 (S): N 115.855 115.855 115.782 0.073 RESID 608 (S): HA 4.277 4.277 4.285 -0.008 RESID 608 (S): C 175.111 175.111 175.525 -0.414 RESID 608 (S): CA 60.134 60.134 60.725 -0.591 RESID 608 (S): CB 63.480 63.480 63.167 0.313 RESID 608 (S): H 8.001 8.001 8.311 -0.310 RESID 609 (G): N 109.991 109.991 108.586 1.405 RESID 609 (G): C 173.508 173.508 173.057 0.451 RESID 609 (G): CA 45.315 45.315 44.723 0.592 RESID 609 (G): H 7.924 7.924 7.785 0.139 N HA C CA CB H RESID 539 (K): 1.916 -0.220 -0.533 1.129 0.675 0.181 RESID 540 (N): 0.545 -0.060 0.293 -0.486 0.293 -0.367 RESID 541 (A): -0.616 -0.024 0.465 -0.050 -0.263 -0.145 RESID 542 (L): 0.963 0.121 -2.207 -0.275 0.378 -0.663 RESID 543 (E): -0.179 -0.581 -1.221 0.214 0.685 -0.190 RESID 544 (S): -3.717 -0.051 -0.495 0.694 0.049 0.246 RESID 545 (Y): -1.002 0.203 0.008 0.068 0.618 -0.587 RESID 546 (A): -1.814 -0.398 -0.624 0.804 -0.558 -0.290 RESID 547 (F): -2.975 0.050 1.324 -1.562 -0.507 -0.552 RESID 548 (N): 1.901 -0.051 0.320 -0.386 -0.185 0.063 RESID 549 (M): 3.425 0.044 -1.316 -0.504 1.146 -0.000 RESID 550 (K): -1.329 -0.184 -1.161 -0.067 0.549 -0.727 RESID 551 (S): -3.785 -0.113 0.509 -0.071 0.183 -0.706 RESID 552 (A): 0.613 -0.073 0.622 0.514 -0.461 0.320 RESID 553 (V): -4.078 0.162 -1.084 -1.387 -0.354 0.003 RESID 554 (E): 0.746 0.021 0.597 0.255 0.743 -0.276 RESID 555 (D): 0.468 -0.220 1.136 1.606 0.453 -0.102 RESID 556 (E): 1.467 -0.174 1.123 0.751 0.216 0.225 RESID 557 (G): 2.441 ----- 0.285 0.917 ----- 0.696 RESID 558 (L): -1.514 -0.094 1.383 0.413 -0.468 -0.060 RESID 559 (K): 1.315 -0.013 0.802 0.759 0.314 -0.163 RESID 560 (G): -3.174 ----- -0.940 0.154 ----- 0.155 RESID 561 (K): -1.537 0.080 -1.227 -0.797 0.886 0.296 RESID 562 (I): -3.337 0.140 0.609 -0.456 0.063 0.077 RESID 563 (S): 2.598 -0.142 -0.546 0.088 0.447 0.812 RESID 564 (E): -2.796 -0.069 1.015 -0.024 0.221 -0.135 RESID 565 (A): -1.203 -0.050 0.685 -0.260 0.299 0.013 RESID 566 (D): 1.876 0.104 -0.793 -0.803 -0.491 0.060 RESID 567 (K): 0.307 -0.236 -0.938 0.799 0.136 0.143 RESID 568 (K): -0.958 -0.116 -1.478 -0.386 -0.028 -0.569 RESID 569 (K): -1.241 -0.033 1.009 0.655 0.690 -0.420 RESID 570 (V): -2.580 -0.271 0.653 0.998 0.401 -0.189 RESID 571 (L): -0.584 -0.009 1.609 0.020 0.012 0.336 RESID 572 (D): 0.939 0.048 0.726 -0.708 -1.300 0.822 RESID 573 (K): 1.208 0.131 -0.137 -1.419 -0.837 -0.213 RESID 574 (C): -0.740 -0.203 -0.570 1.266 -0.323 -0.027 RESID 575 (Q): -0.844 -0.079 -0.425 -0.101 0.025 -0.011 RESID 576 (E): 0.065 -0.092 0.489 0.075 0.416 0.206 RESID 577 (V): -0.239 -0.091 -0.931 1.429 -0.386 0.214 RESID 578 (I): 2.131 -0.031 0.550 -0.325 0.020 -0.049 RESID 579 (S): 0.051 0.000 0.409 0.663 -0.030 -0.024 RESID 580 (W): -0.467 -0.361 1.443 1.262 -1.101 0.399 RESID 581 (L): 2.089 -0.266 -0.446 0.459 0.696 0.449 RESID 582 (D): -0.775 -0.034 -0.311 -0.215 0.155 -0.229 RESID 583 (A): -0.521 0.171 -0.106 -1.468 0.674 -0.215 RESID 584 (N): 2.155 -0.097 0.054 0.340 -0.624 -0.326 RESID 585 (T): 0.427 -0.358 0.345 1.230 0.021 -0.347 RESID 586 (L): 1.200 -0.030 -0.166 0.077 0.139 0.439 RESID 587 (A): 0.686 0.007 -1.073 0.346 0.258 0.101 RESID 588 (E): -1.429 -0.093 -0.178 -0.084 0.599 0.058 RESID 589 (K): 0.908 -0.180 0.236 0.639 0.710 -0.122 RESID 590 (D): -2.639 0.036 0.314 -0.768 -0.148 0.191 RESID 591 (E): 0.327 -0.209 0.508 0.310 0.608 -0.176 RESID 592 (F): -0.922 -0.057 0.446 -0.391 0.304 -0.080 RESID 593 (E): -1.361 0.168 -0.531 -0.616 0.212 -0.569 RESID 594 (H): 0.592 -0.096 0.194 0.074 -0.542 -0.263 RESID 595 (K): -1.653 -0.408 -0.822 -1.284 -1.040 0.073 RESID 596 (R): 0.703 -0.076 -0.104 0.321 -0.260 -0.254 RESID 597 (K): 0.415 -0.263 -0.576 0.846 0.376 0.189 RESID 598 (E): -1.067 -0.084 0.330 0.238 0.883 0.057 RESID 599 (L): -0.659 0.140 -0.325 0.030 0.709 -0.382 RESID 600 (E): 2.135 0.124 -0.589 0.184 0.872 0.385 RESID 601 (Q): -0.991 -0.168 -0.070 0.634 0.260 0.116 RESID 602 (V): -2.643 -0.166 0.078 0.503 1.070 -0.423 RESID 603 (C): -1.194 -0.346 -0.110 3.126 1.585 0.066 RESID 604 (N): -1.873 0.048 ----- 0.160 -0.732 0.279 RESID 605 (P): ----- 0.007 0.211 0.470 0.298 ----- RESID 606 (I): 2.003 -0.377 -0.959 0.092 1.151 -0.537 RESID 607 (I): -6.317 0.268 -1.046 -2.366 1.030 -0.630 RESID 608 (S): 0.073 -0.008 -0.414 -0.591 0.313 -0.310 RESID 609 (G): 1.405 ----- 0.451 0.592 ----- 0.139 DATA CS_STAT_INFO N RMS: 1.897 ppm Count: 71 Average Difference: 0.309 +/- 1.885 ppm DATA CS_STAT_INFO HA RMS: 0.193 ppm Count: 75 Average Difference: 0.075 +/- 0.179 ppm DATA CS_STAT_INFO C RMS: 0.794 ppm Count: 71 Average Difference: 0.030 +/- 0.799 ppm DATA CS_STAT_INFO CA RMS: 0.835 ppm Count: 72 Average Difference: -0.121 +/- 0.832 ppm DATA CS_STAT_INFO CB RMS: 0.598 ppm Count: 69 Average Difference: -0.175 +/- 0.576 ppm DATA CS_STAT_INFO HN RMS: 0.356 ppm Count: 71 Average Difference: 0.038 +/- 0.356 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.933 2.407 RESID 538 (A): HA 4.107 4.107 3.993 0.114 RESID 538 (A): C 179.658 179.658 178.424 1.234 RESID 538 (A): CA 54.791 54.791 54.653 0.138 RESID 538 (A): CB 18.607 18.607 18.652 -0.045 RESID 538 (A): H 8.781 8.781 8.109 0.672 RESID 539 (K): N 120.439 120.439 117.837 2.602 RESID 539 (K): HA 3.265 3.265 3.268 -0.003 RESID 539 (K): C 177.428 177.428 178.008 -0.580 RESID 539 (K): CA 59.741 59.741 58.674 1.067 RESID 539 (K): CB 32.242 32.242 31.246 0.996 RESID 539 (K): H 8.006 8.006 7.969 0.037 RESID 540 (N): N 117.109 117.109 116.577 0.532 RESID 540 (N): HA 4.381 4.381 4.397 -0.016 RESID 540 (N): C 177.598 177.598 177.426 0.172 RESID 540 (N): CA 55.758 55.758 56.133 -0.374 RESID 540 (N): CB 38.286 38.286 37.612 0.673 RESID 540 (N): H 7.789 7.789 8.198 -0.409 RESID 541 (A): N 122.489 122.489 123.036 -0.547 RESID 541 (A): HA 4.104 4.104 4.184 -0.079 RESID 541 (A): C 180.393 180.393 180.085 0.308 RESID 541 (A): CA 55.036 55.036 54.942 0.094 RESID 541 (A): CB 18.155 18.155 18.416 -0.261 RESID 541 (A): H 8.209 8.209 8.039 0.170 RESID 542 (L): N 120.603 120.603 120.194 0.409 RESID 542 (L): HA 4.193 4.193 4.156 0.037 RESID 542 (L): C 177.015 177.015 178.738 -1.723 RESID 542 (L): CA 57.955 57.955 58.049 -0.094 RESID 542 (L): CB 41.223 41.223 41.312 -0.089 RESID 542 (L): H 7.775 7.775 8.192 -0.417 RESID 543 (E): N 119.550 119.550 120.336 -0.786 RESID 543 (E): HA 3.555 3.555 4.137 -0.582 RESID 543 (E): C 177.949 177.949 179.096 -1.147 RESID 543 (E): CA 60.312 60.312 60.289 0.023 RESID 543 (E): CB 30.425 30.425 29.934 0.491 RESID 543 (E): H 8.418 8.418 8.933 -0.515 RESID 544 (S): N 112.181 112.181 115.662 -3.481 RESID 544 (S): HA 4.192 4.192 4.164 0.028 RESID 544 (S): C 176.285 176.285 176.425 -0.140 RESID 544 (S): CA 61.890 61.890 62.528 -0.638 RESID 544 (S): CB 63.000 63.000 62.936 0.064 RESID 544 (S): H 8.313 8.313 8.643 -0.330 RESID 545 (Y): N 122.309 122.309 123.061 -0.752 RESID 545 (Y): HA 4.389 4.389 4.166 0.223 RESID 545 (Y): C 177.193 177.193 176.962 0.231 RESID 545 (Y): CA 61.342 61.342 61.458 -0.116 RESID 545 (Y): CB 38.887 38.887 38.264 0.623 RESID 545 (Y): H 7.811 7.811 7.866 -0.055 RESID 546 (A): N 120.404 120.404 122.310 -1.906 RESID 546 (A): HA 3.789 3.789 4.174 -0.385 RESID 546 (A): C 179.480 179.480 179.742 -0.262 RESID 546 (A): CA 55.688 55.688 54.917 0.771 RESID 546 (A): CB 17.626 17.626 18.249 -0.623 RESID 546 (A): H 8.456 8.456 8.235 0.221 RESID 547 (F): N 116.158 116.158 118.118 -1.960 RESID 547 (F): HA 4.145 4.145 4.102 0.043 RESID 547 (F): C 179.133 179.133 178.244 0.889 RESID 547 (F): CA 61.413 61.413 62.928 -1.515 RESID 547 (F): CB 38.280 38.280 38.713 -0.433 RESID 547 (F): H 8.430 8.430 9.195 -0.765 RESID 548 (N): N 120.231 120.231 118.715 1.516 RESID 548 (N): HA 4.419 4.419 4.503 -0.084 RESID 548 (N): C 178.326 178.326 177.877 0.449 RESID 548 (N): CA 55.952 55.952 56.287 -0.335 RESID 548 (N): CB 37.954 37.954 38.168 -0.214 RESID 548 (N): H 8.654 8.654 8.517 0.137 RESID 549 (M): N 121.990 121.990 118.649 3.341 RESID 549 (M): HA 4.278 4.278 4.206 0.072 RESID 549 (M): C 176.929 176.929 178.251 -1.322 RESID 549 (M): CA 57.182 57.182 57.755 -0.573 RESID 549 (M): CB 32.998 32.998 31.820 1.178 RESID 549 (M): H 8.331 8.331 8.377 -0.046 RESID 550 (K): N 119.946 119.946 120.775 -0.829 RESID 550 (K): HA 3.715 3.715 3.900 -0.185 RESID 550 (K): C 177.879 177.879 178.789 -0.910 RESID 550 (K): CA 59.971 59.971 59.972 -0.001 RESID 550 (K): CB 32.810 32.810 32.265 0.545 RESID 550 (K): H 7.731 7.731 8.491 -0.760 RESID 551 (S): N 111.477 111.477 115.102 -3.625 RESID 551 (S): HA 4.093 4.093 4.158 -0.065 RESID 551 (S): C 177.031 177.031 176.176 0.855 RESID 551 (S): CA 61.173 61.173 61.931 -0.757 RESID 551 (S): CB 63.007 63.007 63.121 -0.114 RESID 551 (S): H 7.766 7.766 8.231 -0.465 RESID 552 (A): N 123.689 123.689 122.807 0.882 RESID 552 (A): HA 4.083 4.083 4.158 -0.075 RESID 552 (A): C 180.384 180.384 179.592 0.792 RESID 552 (A): CA 55.288 55.288 54.726 0.562 RESID 552 (A): CB 18.165 18.165 18.697 -0.532 RESID 552 (A): H 8.089 8.089 7.818 0.271 RESID 553 (V): N 109.294 109.294 113.509 -4.215 RESID 553 (V): HA 4.016 4.016 3.840 0.176 RESID 553 (V): C 176.352 176.352 177.591 -1.239 RESID 553 (V): CA 63.758 63.758 65.085 -1.327 RESID 553 (V): CB 31.652 31.652 32.001 -0.349 RESID 553 (V): H 7.560 7.560 7.606 -0.046 RESID 554 (E): N 118.414 118.414 117.917 0.497 RESID 554 (E): HA 4.215 4.215 4.177 0.038 RESID 554 (E): C 176.794 176.794 176.409 0.385 RESID 554 (E): CA 56.744 56.744 56.652 0.092 RESID 554 (E): CB 30.159 30.159 29.288 0.871 RESID 554 (E): H 7.389 7.389 7.801 -0.412 RESID 555 (D): N 120.735 120.735 120.323 0.412 RESID 555 (D): HA 4.367 4.367 4.551 -0.184 RESID 555 (D): C 178.171 178.171 177.242 0.929 RESID 555 (D): CA 55.867 55.867 54.401 1.466 RESID 555 (D): CB 42.874 42.874 42.279 0.595 RESID 555 (D): H 7.224 7.224 7.283 -0.059 RESID 556 (E): N 126.927 126.927 124.966 1.961 RESID 556 (E): HA 3.981 3.981 4.117 -0.136 RESID 556 (E): C 178.691 178.691 176.819 1.872 RESID 556 (E): CA 59.144 59.144 57.928 1.216 RESID 556 (E): CB 29.550 29.550 29.215 0.335 RESID 556 (E): H 9.007 9.007 8.712 0.295 RESID 557 (G): N 108.255 108.255 107.288 0.967 RESID 557 (G): C 175.344 175.344 175.133 0.211 RESID 557 (G): CA 46.408 46.408 45.362 1.046 RESID 557 (G): H 9.031 9.031 8.224 0.807 RESID 558 (L): N 119.463 119.463 121.278 -1.815 RESID 558 (L): HA 4.346 4.346 4.367 -0.021 RESID 558 (L): C 177.893 177.893 176.130 1.763 RESID 558 (L): CA 54.920 54.920 54.886 0.034 RESID 558 (L): CB 42.386 42.386 42.601 -0.215 RESID 558 (L): H 7.606 7.606 8.185 -0.580 RESID 559 (K): N 120.994 120.994 119.124 1.870 RESID 559 (K): HA 4.072 4.072 4.038 0.034 RESID 559 (K): C 177.830 177.830 176.903 0.927 RESID 559 (K): CA 58.477 58.477 57.724 0.753 RESID 559 (K): CB 32.359 32.359 31.652 0.707 RESID 559 (K): H 7.572 7.572 7.496 0.076 RESID 560 (G): N 111.895 111.895 114.850 -2.955 RESID 560 (G): C 174.451 174.451 175.004 -0.553 RESID 560 (G): CA 45.586 45.586 45.137 0.449 RESID 560 (G): H 8.770 8.770 8.170 0.600 RESID 561 (K): N 118.925 118.925 121.345 -2.420 RESID 561 (K): HA 4.336 4.336 4.233 0.103 RESID 561 (K): C 175.860 175.860 176.914 -1.054 RESID 561 (K): CA 56.866 56.866 58.200 -1.334 RESID 561 (K): CB 34.201 34.201 33.043 1.158 RESID 561 (K): H 8.116 8.116 7.814 0.302 RESID 562 (I): N 116.463 116.463 118.294 -1.831 RESID 562 (I): HA 4.498 4.498 4.304 0.194 RESID 562 (I): C 174.838 174.838 174.279 0.559 RESID 562 (I): CA 59.388 59.388 59.676 -0.288 RESID 562 (I): CB 40.669 40.669 40.838 -0.169 RESID 562 (I): H 7.430 7.430 7.335 0.095 RESID 563 (S): N 124.501 124.501 121.620 2.881 RESID 563 (S): HA 4.404 4.404 4.592 -0.188 RESID 563 (S): C 174.870 174.870 175.779 -0.909 RESID 563 (S): CA 57.432 57.432 58.092 -0.660 RESID 563 (S): CB 64.793 64.793 64.078 0.715 RESID 563 (S): H 9.375 9.375 8.817 0.558 RESID 564 (E): N 122.048 122.048 125.651 -3.603 RESID 564 (E): HA 3.900 3.900 3.945 -0.045 RESID 564 (E): C 179.396 179.396 178.259 1.137 RESID 564 (E): CA 59.714 59.714 59.592 0.122 RESID 564 (E): CB 29.218 29.218 29.182 0.036 RESID 564 (E): H 8.970 8.970 9.076 -0.106 RESID 565 (A): N 120.829 120.829 122.730 -1.901 RESID 565 (A): HA 4.046 4.046 4.077 -0.031 RESID 565 (A): C 180.524 180.524 179.644 0.880 RESID 565 (A): CA 55.038 55.038 55.185 -0.147 RESID 565 (A): CB 18.463 18.463 17.737 0.726 RESID 565 (A): H 8.465 8.465 8.439 0.026 RESID 566 (D): N 121.111 121.111 119.021 2.090 RESID 566 (D): HA 4.439 4.439 4.344 0.095 RESID 566 (D): C 177.738 177.738 178.545 -0.807 RESID 566 (D): CA 57.306 57.306 57.746 -0.440 RESID 566 (D): CB 39.955 39.955 40.496 -0.541 RESID 566 (D): H 7.835 7.835 7.618 0.217 RESID 567 (K): N 121.278 121.278 121.220 0.058 RESID 567 (K): HA 3.593 3.593 3.868 -0.275 RESID 567 (K): C 177.700 177.700 178.873 -1.173 RESID 567 (K): CA 60.553 60.553 59.867 0.686 RESID 567 (K): CB 32.596 32.596 32.410 0.186 RESID 567 (K): H 8.379 8.379 8.353 0.026 RESID 568 (K): N 117.531 117.531 118.357 -0.826 RESID 568 (K): HA 3.839 3.839 3.994 -0.155 RESID 568 (K): C 177.391 177.391 178.915 -1.524 RESID 568 (K): CA 59.407 59.407 59.744 -0.337 RESID 568 (K): CB 32.481 32.481 32.551 -0.070 RESID 568 (K): H 7.846 7.846 8.311 -0.465 RESID 569 (K): N 118.376 118.376 120.022 -1.646 RESID 569 (K): HA 3.999 3.999 4.047 -0.048 RESID 569 (K): C 180.064 180.064 178.944 1.120 RESID 569 (K): CA 59.953 59.953 59.356 0.597 RESID 569 (K): CB 32.854 32.854 32.218 0.637 RESID 569 (K): H 7.647 7.647 8.116 -0.469 RESID 570 (V): N 118.353 118.353 120.992 -2.639 RESID 570 (V): HA 3.474 3.474 3.748 -0.274 RESID 570 (V): C 178.019 178.019 177.437 0.582 RESID 570 (V): CA 66.952 66.952 65.886 1.066 RESID 570 (V): CB 32.533 32.533 32.095 0.438 RESID 570 (V): H 7.638 7.638 8.030 -0.392 RESID 571 (L): N 120.671 120.671 121.343 -0.672 RESID 571 (L): HA 3.790 3.790 3.836 -0.046 RESID 571 (L): C 180.444 180.444 178.951 1.493 RESID 571 (L): CA 58.913 58.913 58.718 0.195 RESID 571 (L): CB 41.208 41.208 41.332 -0.124 RESID 571 (L): H 8.693 8.693 8.273 0.420 RESID 572 (D): N 120.071 120.071 119.142 0.929 RESID 572 (D): HA 4.319 4.319 4.262 0.057 RESID 572 (D): C 179.345 179.345 178.462 0.883 RESID 572 (D): CA 57.283 57.283 57.781 -0.498 RESID 572 (D): CB 39.676 39.676 40.845 -1.169 RESID 572 (D): H 9.265 9.265 8.427 0.838 RESID 573 (K): N 121.858 121.858 120.412 1.446 RESID 573 (K): HA 4.260 4.260 4.097 0.163 RESID 573 (K): C 178.856 178.856 178.703 0.153 RESID 573 (K): CA 57.061 57.061 58.679 -1.619 RESID 573 (K): CB 30.986 30.986 31.837 -0.852 RESID 573 (K): H 7.674 7.674 8.068 -0.394 RESID 574 (C): N 117.635 117.635 118.528 -0.893 RESID 574 (C): HA 3.863 3.863 4.109 -0.246 RESID 574 (C): C 176.479 176.479 176.974 -0.495 RESID 574 (C): CA 65.570 65.570 64.232 1.338 RESID 574 (C): CB 26.680 26.680 26.956 -0.276 RESID 574 (C): H 8.818 8.818 8.754 0.064 RESID 575 (Q): N 118.089 118.089 118.599 -0.510 RESID 575 (Q): HA 3.959 3.959 3.988 -0.029 RESID 575 (Q): C 178.023 178.023 178.457 -0.434 RESID 575 (Q): CA 58.669 58.669 58.560 0.109 RESID 575 (Q): CB 28.090 28.090 27.825 0.265 RESID 575 (Q): H 8.203 8.203 8.352 -0.149 RESID 576 (E): N 121.535 121.535 120.749 0.786 RESID 576 (E): HA 3.992 3.992 4.033 -0.041 RESID 576 (E): C 179.586 179.586 178.886 0.700 RESID 576 (E): CA 59.889 59.889 59.972 -0.083 RESID 576 (E): CB 30.013 30.013 29.674 0.339 RESID 576 (E): H 8.074 8.074 8.166 -0.092 RESID 577 (V): N 120.038 120.038 120.297 -0.259 RESID 577 (V): HA 3.711 3.711 3.842 -0.131 RESID 577 (V): C 177.102 177.102 178.056 -0.954 RESID 577 (V): CA 67.120 67.120 65.664 1.456 RESID 577 (V): CB 31.532 31.532 31.953 -0.421 RESID 577 (V): H 8.144 8.144 7.927 0.217 RESID 578 (I): N 122.306 122.306 120.569 1.737 RESID 578 (I): HA 3.697 3.697 3.758 -0.061 RESID 578 (I): C 178.491 178.491 177.972 0.519 RESID 578 (I): CA 65.618 65.618 65.966 -0.348 RESID 578 (I): CB 37.687 37.687 37.724 -0.037 RESID 578 (I): H 8.504 8.504 8.648 -0.144 RESID 579 (S): N 115.928 115.928 116.298 -0.370 RESID 579 (S): HA 4.265 4.265 4.253 0.012 RESID 579 (S): C 177.129 177.129 176.091 1.038 RESID 579 (S): CA 62.208 62.208 62.367 -0.159 RESID 579 (S): CB 62.906 62.906 62.899 0.007 RESID 579 (S): H 8.562 8.562 8.417 0.145 RESID 580 (W): N 124.917 124.917 124.224 0.693 RESID 580 (W): HA 4.041 4.041 4.360 -0.319 RESID 580 (W): C 179.278 179.278 177.699 1.579 RESID 580 (W): CA 62.505 62.505 61.141 1.365 RESID 580 (W): CB 28.518 28.518 29.574 -1.056 RESID 580 (W): H 8.406 8.406 8.151 0.255 RESID 581 (L): N 122.211 122.211 119.817 2.394 RESID 581 (L): HA 3.656 3.656 3.744 -0.088 RESID 581 (L): C 179.119 179.119 179.342 -0.223 RESID 581 (L): CA 58.434 58.434 57.883 0.551 RESID 581 (L): CB 42.539 42.539 41.887 0.652 RESID 581 (L): H 9.012 9.012 8.506 0.506 RESID 582 (D): N 117.724 117.724 118.384 -0.660 RESID 582 (D): HA 4.278 4.278 4.340 -0.062 RESID 582 (D): C 177.154 177.154 177.970 -0.816 RESID 582 (D): CA 56.794 56.794 56.961 -0.167 RESID 582 (D): CB 41.189 41.189 41.051 0.138 RESID 582 (D): H 7.665 7.665 7.833 -0.168 RESID 583 (A): N 118.604 118.604 120.196 -1.592 RESID 583 (A): HA 4.288 4.288 4.144 0.144 RESID 583 (A): C 177.776 177.776 177.977 -0.201 RESID 583 (A): CA 52.353 52.353 53.906 -1.553 RESID 583 (A): CB 19.893 19.893 19.232 0.661 RESID 583 (A): H 7.129 7.129 7.466 -0.337 RESID 584 (N): N 118.883 118.883 117.450 1.433 RESID 584 (N): HA 4.671 4.671 4.750 -0.079 RESID 584 (N): C 174.761 174.761 175.223 -0.462 RESID 584 (N): CA 52.848 52.848 52.300 0.548 RESID 584 (N): CB 37.968 37.968 38.267 -0.299 RESID 584 (N): H 7.284 7.284 7.672 -0.388 RESID 585 (T): N 112.258 112.258 112.873 -0.615 RESID 585 (T): HA 3.967 3.967 4.278 -0.311 RESID 585 (T): C 175.787 175.787 174.806 0.981 RESID 585 (T): CA 65.175 65.175 64.462 0.713 RESID 585 (T): CB 69.336 69.336 68.711 0.625 RESID 585 (T): H 7.615 7.615 8.069 -0.454 RESID 586 (L): N 120.550 120.550 120.252 0.298 RESID 586 (L): HA 4.543 4.543 4.698 -0.155 RESID 586 (L): C 176.635 176.635 176.516 0.119 RESID 586 (L): CA 53.961 53.961 53.309 0.652 RESID 586 (L): CB 41.072 41.072 40.570 0.502 RESID 586 (L): H 8.254 8.254 7.630 0.624 RESID 587 (A): N 123.048 123.048 123.078 -0.030 RESID 587 (A): HA 4.076 4.076 4.063 0.013 RESID 587 (A): C 176.356 176.356 177.255 -0.899 RESID 587 (A): CA 52.596 52.596 52.073 0.523 RESID 587 (A): CB 19.431 19.431 19.617 -0.186 RESID 587 (A): H 7.124 7.124 7.198 -0.074 RESID 588 (E): N 118.471 118.471 120.964 -2.493 RESID 588 (E): HA 4.360 4.360 4.565 -0.205 RESID 588 (E): C 177.945 177.945 177.957 -0.012 RESID 588 (E): CA 55.737 55.737 55.422 0.315 RESID 588 (E): CB 31.199 31.199 30.992 0.207 RESID 588 (E): H 8.429 8.429 9.140 -0.711 RESID 589 (K): N 121.635 121.635 121.106 0.529 RESID 589 (K): HA 4.150 4.150 4.234 -0.083 RESID 589 (K): C 178.445 178.445 178.007 0.438 RESID 589 (K): CA 60.707 60.707 60.241 0.466 RESID 589 (K): CB 32.790 32.790 32.064 0.726 RESID 589 (K): H 8.763 8.763 8.862 -0.099 RESID 590 (D): N 116.537 116.537 117.053 -0.516 RESID 590 (D): HA 4.320 4.320 4.722 -0.402 RESID 590 (D): C 178.649 178.649 178.684 -0.035 RESID 590 (D): CA 57.012 57.012 56.972 0.040 RESID 590 (D): CB 40.089 40.089 39.729 0.360 RESID 590 (D): H 8.814 8.814 8.877 -0.063 RESID 591 (E): N 119.611 119.611 120.578 -0.967 RESID 591 (E): HA 4.065 4.065 4.088 -0.023 RESID 591 (E): C 179.582 179.582 178.897 0.685 RESID 591 (E): CA 59.513 59.513 59.635 -0.122 RESID 591 (E): CB 29.813 29.813 29.248 0.565 RESID 591 (E): H 7.785 7.785 7.876 -0.091 RESID 592 (F): N 117.509 117.509 118.419 -0.910 RESID 592 (F): HA 4.225 4.225 4.436 -0.211 RESID 592 (F): C 178.436 178.436 178.180 0.256 RESID 592 (F): CA 61.611 61.611 61.649 -0.038 RESID 592 (F): CB 38.834 38.834 38.852 -0.018 RESID 592 (F): H 7.443 7.443 7.599 -0.156 RESID 593 (E): N 118.501 118.501 119.169 -0.668 RESID 593 (E): HA 4.134 4.134 3.913 0.221 RESID 593 (E): C 178.855 178.855 178.678 0.177 RESID 593 (E): CA 58.984 58.984 59.790 -0.806 RESID 593 (E): CB 29.067 29.067 29.528 -0.461 RESID 593 (E): H 7.952 7.952 8.770 -0.818 RESID 594 (H): N 118.563 118.563 119.294 -0.731 RESID 594 (H): HA 4.213 4.213 4.302 -0.089 RESID 594 (H): C 177.856 177.856 177.199 0.657 RESID 594 (H): CA 59.268 59.268 59.545 -0.277 RESID 594 (H): CB 29.037 29.037 30.032 -0.995 RESID 594 (H): H 8.126 8.126 8.307 -0.181 RESID 595 (K): N 119.034 119.034 120.230 -1.196 RESID 595 (K): HA 3.694 3.694 3.936 -0.242 RESID 595 (K): C 178.057 178.057 178.639 -0.582 RESID 595 (K): CA 57.147 57.147 58.014 -0.867 RESID 595 (K): CB 30.777 30.777 31.495 -0.718 RESID 595 (K): H 7.733 7.733 7.822 -0.089 RESID 596 (R): N 120.071 120.071 119.030 1.041 RESID 596 (R): HA 3.648 3.648 3.697 -0.049 RESID 596 (R): C 177.921 177.921 178.158 -0.237 RESID 596 (R): CA 60.178 60.178 59.675 0.503 RESID 596 (R): CB 29.805 29.805 29.917 -0.112 RESID 596 (R): H 8.167 8.167 8.368 -0.201 RESID 597 (K): N 118.731 118.731 118.155 0.576 RESID 597 (K): HA 3.886 3.886 3.948 -0.062 RESID 597 (K): C 178.963 178.963 178.902 0.061 RESID 597 (K): CA 59.237 59.237 58.331 0.906 RESID 597 (K): CB 31.899 31.899 31.359 0.540 RESID 597 (K): H 7.948 7.948 7.462 0.486 RESID 598 (E): N 118.881 118.881 120.287 -1.406 RESID 598 (E): HA 3.876 3.876 3.867 0.009 RESID 598 (E): C 179.408 179.408 178.994 0.414 RESID 598 (E): CA 59.385 59.385 59.148 0.237 RESID 598 (E): CB 30.403 30.403 29.453 0.950 RESID 598 (E): H 7.794 7.794 7.454 0.340 RESID 599 (L): N 119.904 119.904 120.407 -0.503 RESID 599 (L): HA 4.070 4.070 3.936 0.134 RESID 599 (L): C 178.814 178.814 178.381 0.433 RESID 599 (L): CA 57.996 57.996 57.561 0.435 RESID 599 (L): CB 42.020 42.020 41.396 0.624 RESID 599 (L): H 7.800 7.800 8.230 -0.430 RESID 600 (E): N 122.446 122.446 120.110 2.336 RESID 600 (E): HA 4.166 4.166 4.015 0.151 RESID 600 (E): C 178.550 178.550 179.206 -0.656 RESID 600 (E): CA 59.731 59.731 59.656 0.075 RESID 600 (E): CB 30.269 30.269 29.523 0.746 RESID 600 (E): H 8.948 8.948 8.211 0.737 RESID 601 (Q): N 116.068 116.068 117.404 -1.336 RESID 601 (Q): HA 3.951 3.951 4.077 -0.126 RESID 601 (Q): C 178.277 178.277 178.315 -0.038 RESID 601 (Q): CA 58.526 58.526 58.119 0.407 RESID 601 (Q): CB 28.622 28.622 28.743 -0.121 RESID 601 (Q): H 8.109 8.109 7.751 0.358 RESID 602 (V): N 116.121 116.121 118.377 -2.256 RESID 602 (V): HA 3.805 3.805 3.933 -0.128 RESID 602 (V): C 177.423 177.423 177.180 0.243 RESID 602 (V): CA 65.105 65.105 64.563 0.542 RESID 602 (V): CB 33.177 33.177 32.162 1.015 RESID 602 (V): H 7.171 7.171 7.507 -0.336 RESID 603 (C): N 114.504 114.504 115.626 -1.122 RESID 603 (C): HA 3.998 3.998 4.274 -0.276 RESID 603 (C): C 176.503 176.503 176.489 0.014 RESID 603 (C): CA 63.325 63.325 60.672 2.654 RESID 603 (C): CB 28.665 28.665 28.148 0.517 RESID 603 (C): H 8.138 8.138 8.144 -0.006 RESID 604 (N): N 119.915 119.915 121.065 -1.150 RESID 604 (N): HA 4.574 4.574 4.493 0.081 RESID 604 (N): CA 57.815 57.815 58.245 -0.430 RESID 604 (N): CB 35.815 35.815 36.701 -0.886 RESID 604 (N): H 9.045 9.045 8.786 0.259 RESID 605 (P): HA 4.271 4.271 4.207 0.064 RESID 605 (P): C 177.471 177.471 178.083 -0.612 RESID 605 (P): CA 65.670 65.670 65.674 -0.004 RESID 605 (P): CB 31.588 31.588 31.147 0.441 RESID 606 (I): N 115.752 115.752 114.889 0.863 RESID 606 (I): HA 3.818 3.818 3.994 -0.176 RESID 606 (I): C 177.032 177.032 178.000 -0.968 RESID 606 (I): CA 63.318 63.318 64.148 -0.830 RESID 606 (I): CB 39.624 39.624 38.083 1.541 RESID 606 (I): H 6.851 6.851 7.396 -0.545 RESID 607 (I): N 116.042 116.042 122.770 -6.728 RESID 607 (I): HA 4.006 4.006 3.756 0.250 RESID 607 (I): C 177.236 177.236 178.507 -1.271 RESID 607 (I): CA 61.726 61.726 64.330 -2.604 RESID 607 (I): CB 38.302 38.302 37.602 0.700 RESID 607 (I): H 8.032 8.032 8.746 -0.714 RESID 608 (S): N 115.855 115.855 116.129 -0.274 RESID 608 (S): HA 4.277 4.277 4.306 -0.029 RESID 608 (S): C 175.111 175.111 175.572 -0.461 RESID 608 (S): CA 60.134 60.134 60.878 -0.744 RESID 608 (S): CB 63.480 63.480 62.888 0.592 RESID 608 (S): H 8.001 8.001 8.612 -0.611 RESID 609 (G): N 109.991 109.991 107.625 2.366 RESID 609 (G): C 173.508 173.508 173.973 -0.465 RESID 609 (G): CA 45.315 45.315 44.990 0.325 RESID 609 (G): H 7.924 7.924 7.660 0.264 N HA C CA CB H RESID 539 (K): 2.602 -0.003 -0.580 1.067 0.996 0.037 RESID 540 (N): 0.532 -0.016 0.172 -0.374 0.673 -0.409 RESID 541 (A): -0.547 -0.079 0.308 0.094 -0.261 0.170 RESID 542 (L): 0.409 0.037 -1.723 -0.094 -0.089 -0.417 RESID 543 (E): -0.786 -0.582 -1.147 0.023 0.491 -0.515 RESID 544 (S): -3.481 0.028 -0.140 -0.638 0.064 -0.330 RESID 545 (Y): -0.752 0.223 0.231 -0.116 0.623 -0.055 RESID 546 (A): -1.906 -0.385 -0.262 0.771 -0.623 0.221 RESID 547 (F): -1.960 0.043 0.889 -1.515 -0.433 -0.765 RESID 548 (N): 1.516 -0.084 0.449 -0.335 -0.214 0.137 RESID 549 (M): 3.341 0.072 -1.322 -0.573 1.178 -0.046 RESID 550 (K): -0.829 -0.185 -0.910 -0.001 0.545 -0.760 RESID 551 (S): -3.625 -0.065 0.855 -0.757 -0.114 -0.465 RESID 552 (A): 0.882 -0.075 0.792 0.562 -0.532 0.271 RESID 553 (V): -4.215 0.176 -1.239 -1.327 -0.349 -0.046 RESID 554 (E): 0.497 0.038 0.385 0.092 0.871 -0.412 RESID 555 (D): 0.412 -0.184 0.929 1.466 0.595 -0.059 RESID 556 (E): 1.961 -0.136 1.872 1.216 0.335 0.295 RESID 557 (G): 0.967 ----- 0.211 1.046 ----- 0.807 RESID 558 (L): -1.815 -0.021 1.763 0.034 -0.215 -0.580 RESID 559 (K): 1.870 0.034 0.927 0.753 0.707 0.076 RESID 560 (G): -2.955 ----- -0.553 0.449 ----- 0.600 RESID 561 (K): -2.420 0.103 -1.054 -1.334 1.158 0.302 RESID 562 (I): -1.831 0.194 0.559 -0.288 -0.169 0.095 RESID 563 (S): 2.881 -0.188 -0.909 -0.660 0.715 0.558 RESID 564 (E): -3.603 -0.045 1.137 0.122 0.036 -0.106 RESID 565 (A): -1.901 -0.031 0.880 -0.147 0.726 0.026 RESID 566 (D): 2.090 0.095 -0.807 -0.440 -0.541 0.217 RESID 567 (K): 0.058 -0.275 -1.173 0.686 0.186 0.026 RESID 568 (K): -0.826 -0.155 -1.524 -0.337 -0.070 -0.465 RESID 569 (K): -1.646 -0.048 1.120 0.597 0.637 -0.469 RESID 570 (V): -2.639 -0.274 0.582 1.066 0.438 -0.392 RESID 571 (L): -0.672 -0.046 1.493 0.195 -0.124 0.420 RESID 572 (D): 0.929 0.057 0.883 -0.498 -1.169 0.838 RESID 573 (K): 1.446 0.163 0.153 -1.619 -0.852 -0.394 RESID 574 (C): -0.893 -0.246 -0.495 1.338 -0.276 0.064 RESID 575 (Q): -0.510 -0.029 -0.434 0.109 0.265 -0.149 RESID 576 (E): 0.786 -0.041 0.700 -0.083 0.339 -0.092 RESID 577 (V): -0.259 -0.131 -0.954 1.456 -0.421 0.217 RESID 578 (I): 1.737 -0.061 0.519 -0.348 -0.037 -0.144 RESID 579 (S): -0.370 0.012 1.038 -0.159 0.007 0.145 RESID 580 (W): 0.693 -0.319 1.579 1.365 -1.056 0.255 RESID 581 (L): 2.394 -0.088 -0.223 0.551 0.652 0.506 RESID 582 (D): -0.660 -0.062 -0.816 -0.167 0.138 -0.168 RESID 583 (A): -1.592 0.144 -0.201 -1.553 0.661 -0.337 RESID 584 (N): 1.433 -0.079 -0.462 0.548 -0.299 -0.388 RESID 585 (T): -0.615 -0.311 0.981 0.713 0.625 -0.454 RESID 586 (L): 0.298 -0.155 0.119 0.652 0.502 0.624 RESID 587 (A): -0.030 0.013 -0.899 0.523 -0.186 -0.074 RESID 588 (E): -2.493 -0.205 -0.012 0.315 0.207 -0.711 RESID 589 (K): 0.529 -0.083 0.438 0.466 0.726 -0.099 RESID 590 (D): -0.516 -0.402 -0.035 0.040 0.360 -0.063 RESID 591 (E): -0.967 -0.023 0.685 -0.122 0.565 -0.091 RESID 592 (F): -0.910 -0.211 0.256 -0.038 -0.018 -0.156 RESID 593 (E): -0.668 0.221 0.177 -0.806 -0.461 -0.818 RESID 594 (H): -0.731 -0.089 0.657 -0.277 -0.995 -0.181 RESID 595 (K): -1.196 -0.242 -0.582 -0.867 -0.718 -0.089 RESID 596 (R): 1.041 -0.049 -0.237 0.503 -0.112 -0.201 RESID 597 (K): 0.576 -0.062 0.061 0.906 0.540 0.486 RESID 598 (E): -1.406 0.009 0.414 0.237 0.950 0.340 RESID 599 (L): -0.503 0.134 0.433 0.435 0.624 -0.430 RESID 600 (E): 2.336 0.151 -0.656 0.075 0.746 0.737 RESID 601 (Q): -1.336 -0.126 -0.038 0.407 -0.121 0.358 RESID 602 (V): -2.256 -0.128 0.243 0.542 1.015 -0.336 RESID 603 (C): -1.122 -0.276 0.014 2.654 0.517 -0.006 RESID 604 (N): -1.150 0.081 ----- -0.430 -0.886 0.259 RESID 605 (P): ----- 0.064 -0.612 -0.004 0.441 ----- RESID 606 (I): 0.863 -0.176 -0.968 -0.830 1.541 -0.545 RESID 607 (I): -6.728 0.250 -1.271 -2.604 0.700 -0.714 RESID 608 (S): -0.274 -0.029 -0.461 -0.744 0.592 -0.611 RESID 609 (G): 2.366 ----- -0.465 0.325 ----- 0.264 DATA CS_STAT_INFO N RMS: 1.879 ppm Count: 71 Average Difference: 0.363 +/- 1.857 ppm DATA CS_STAT_INFO HA RMS: 0.174 ppm Count: 75 Average Difference: 0.052 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.833 ppm Count: 71 Average Difference: -0.042 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.832 ppm Count: 72 Average Difference: -0.062 +/- 0.836 ppm DATA CS_STAT_INFO CB RMS: 0.610 ppm Count: 69 Average Difference: -0.178 +/- 0.588 ppm DATA CS_STAT_INFO HN RMS: 0.406 ppm Count: 71 Average Difference: 0.050 +/- 0.406 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 125.010 2.330 RESID 538 (A): HA 4.107 4.107 4.045 0.062 RESID 538 (A): C 179.658 179.658 178.749 0.909 RESID 538 (A): CA 54.791 54.791 54.910 -0.118 RESID 538 (A): CB 18.607 18.607 18.295 0.312 RESID 538 (A): H 8.781 8.781 8.242 0.539 RESID 539 (K): N 120.439 120.439 117.951 2.488 RESID 539 (K): HA 3.265 3.265 3.222 0.043 RESID 539 (K): C 177.428 177.428 177.864 -0.436 RESID 539 (K): CA 59.741 59.741 58.557 1.184 RESID 539 (K): CB 32.242 32.242 31.515 0.727 RESID 539 (K): H 8.006 8.006 7.775 0.231 RESID 540 (N): N 117.109 117.109 116.474 0.635 RESID 540 (N): HA 4.381 4.381 4.372 0.009 RESID 540 (N): C 177.598 177.598 177.069 0.529 RESID 540 (N): CA 55.758 55.758 56.397 -0.639 RESID 540 (N): CB 38.286 38.286 38.057 0.229 RESID 540 (N): H 7.789 7.789 8.071 -0.282 RESID 541 (A): N 122.489 122.489 123.074 -0.585 RESID 541 (A): HA 4.104 4.104 4.094 0.010 RESID 541 (A): C 180.393 180.393 179.958 0.435 RESID 541 (A): CA 55.036 55.036 55.203 -0.167 RESID 541 (A): CB 18.155 18.155 18.359 -0.204 RESID 541 (A): H 8.209 8.209 8.500 -0.291 RESID 542 (L): N 120.603 120.603 119.675 0.928 RESID 542 (L): HA 4.193 4.193 4.082 0.111 RESID 542 (L): C 177.015 177.015 179.073 -2.058 RESID 542 (L): CA 57.955 57.955 58.144 -0.189 RESID 542 (L): CB 41.223 41.223 40.845 0.378 RESID 542 (L): H 7.775 7.775 8.463 -0.688 RESID 543 (E): N 119.550 119.550 120.085 -0.535 RESID 543 (E): HA 3.555 3.555 4.126 -0.571 RESID 543 (E): C 177.949 177.949 179.242 -1.293 RESID 543 (E): CA 60.312 60.312 60.167 0.145 RESID 543 (E): CB 30.425 30.425 29.833 0.592 RESID 543 (E): H 8.418 8.418 8.598 -0.180 RESID 544 (S): N 112.181 112.181 115.733 -3.552 RESID 544 (S): HA 4.192 4.192 4.252 -0.060 RESID 544 (S): C 176.285 176.285 176.611 -0.326 RESID 544 (S): CA 61.890 61.890 61.594 0.296 RESID 544 (S): CB 63.000 63.000 62.742 0.258 RESID 544 (S): H 8.313 8.313 8.657 -0.344 RESID 545 (Y): N 122.309 122.309 123.881 -1.572 RESID 545 (Y): HA 4.389 4.389 4.171 0.218 RESID 545 (Y): C 177.193 177.193 176.956 0.237 RESID 545 (Y): CA 61.342 61.342 61.766 -0.424 RESID 545 (Y): CB 38.887 38.887 38.336 0.551 RESID 545 (Y): H 7.811 7.811 8.430 -0.619 RESID 546 (A): N 120.404 120.404 122.253 -1.849 RESID 546 (A): HA 3.789 3.789 4.183 -0.394 RESID 546 (A): C 179.480 179.480 179.689 -0.209 RESID 546 (A): CA 55.688 55.688 54.905 0.783 RESID 546 (A): CB 17.626 17.626 18.188 -0.562 RESID 546 (A): H 8.456 8.456 8.792 -0.336 RESID 547 (F): N 116.158 116.158 118.283 -2.125 RESID 547 (F): HA 4.145 4.145 4.085 0.060 RESID 547 (F): C 179.133 179.133 178.137 0.996 RESID 547 (F): CA 61.413 61.413 63.121 -1.708 RESID 547 (F): CB 38.280 38.280 38.856 -0.577 RESID 547 (F): H 8.430 8.430 9.022 -0.592 RESID 548 (N): N 120.231 120.231 118.645 1.586 RESID 548 (N): HA 4.419 4.419 4.463 -0.044 RESID 548 (N): C 178.326 178.326 177.842 0.484 RESID 548 (N): CA 55.952 55.952 56.667 -0.715 RESID 548 (N): CB 37.954 37.954 38.554 -0.600 RESID 548 (N): H 8.654 8.654 8.258 0.396 RESID 549 (M): N 121.990 121.990 118.502 3.488 RESID 549 (M): HA 4.278 4.278 4.180 0.098 RESID 549 (M): C 176.929 176.929 178.205 -1.276 RESID 549 (M): CA 57.182 57.182 57.824 -0.642 RESID 549 (M): CB 32.998 32.998 31.738 1.260 RESID 549 (M): H 8.331 8.331 8.350 -0.019 RESID 550 (K): N 119.946 119.946 121.033 -1.087 RESID 550 (K): HA 3.715 3.715 3.892 -0.177 RESID 550 (K): C 177.879 177.879 178.931 -1.052 RESID 550 (K): CA 59.971 59.971 60.127 -0.156 RESID 550 (K): CB 32.810 32.810 32.256 0.554 RESID 550 (K): H 7.731 7.731 8.432 -0.701 RESID 551 (S): N 111.477 111.477 115.603 -4.126 RESID 551 (S): HA 4.093 4.093 4.156 -0.063 RESID 551 (S): C 177.031 177.031 176.233 0.798 RESID 551 (S): CA 61.173 61.173 61.512 -0.339 RESID 551 (S): CB 63.007 63.007 62.884 0.123 RESID 551 (S): H 7.766 7.766 8.343 -0.577 RESID 552 (A): N 123.689 123.689 122.573 1.116 RESID 552 (A): HA 4.083 4.083 4.153 -0.070 RESID 552 (A): C 180.384 180.384 179.830 0.554 RESID 552 (A): CA 55.288 55.288 54.711 0.577 RESID 552 (A): CB 18.165 18.165 18.693 -0.528 RESID 552 (A): H 8.089 8.089 7.842 0.247 RESID 553 (V): N 109.294 109.294 113.681 -4.387 RESID 553 (V): HA 4.016 4.016 3.837 0.179 RESID 553 (V): C 176.352 176.352 177.039 -0.687 RESID 553 (V): CA 63.758 63.758 64.952 -1.194 RESID 553 (V): CB 31.652 31.652 31.916 -0.264 RESID 553 (V): H 7.560 7.560 7.664 -0.104 RESID 554 (E): N 118.414 118.414 116.776 1.638 RESID 554 (E): HA 4.215 4.215 4.305 -0.090 RESID 554 (E): C 176.794 176.794 176.142 0.652 RESID 554 (E): CA 56.744 56.744 56.464 0.280 RESID 554 (E): CB 30.159 30.159 29.547 0.612 RESID 554 (E): H 7.389 7.389 7.704 -0.315 RESID 555 (D): N 120.735 120.735 119.705 1.030 RESID 555 (D): HA 4.367 4.367 4.555 -0.188 RESID 555 (D): C 178.171 178.171 177.135 1.036 RESID 555 (D): CA 55.867 55.867 54.355 1.512 RESID 555 (D): CB 42.874 42.874 42.502 0.372 RESID 555 (D): H 7.224 7.224 7.213 0.011 RESID 556 (E): N 126.927 126.927 123.472 3.455 RESID 556 (E): HA 3.981 3.981 4.105 -0.124 RESID 556 (E): C 178.691 178.691 176.936 1.755 RESID 556 (E): CA 59.144 59.144 58.103 1.041 RESID 556 (E): CB 29.550 29.550 29.443 0.107 RESID 556 (E): H 9.007 9.007 8.628 0.379 RESID 557 (G): N 108.255 108.255 107.095 1.160 RESID 557 (G): C 175.344 175.344 174.928 0.416 RESID 557 (G): CA 46.408 46.408 45.011 1.397 RESID 557 (G): H 9.031 9.031 8.337 0.694 RESID 558 (L): N 119.463 119.463 121.268 -1.805 RESID 558 (L): HA 4.346 4.346 4.279 0.067 RESID 558 (L): C 177.893 177.893 176.500 1.393 RESID 558 (L): CA 54.920 54.920 54.263 0.657 RESID 558 (L): CB 42.386 42.386 42.051 0.335 RESID 558 (L): H 7.606 7.606 8.264 -0.658 RESID 559 (K): N 120.994 120.994 119.607 1.387 RESID 559 (K): HA 4.072 4.072 4.241 -0.169 RESID 559 (K): C 177.830 177.830 177.421 0.409 RESID 559 (K): CA 58.477 58.477 57.337 1.140 RESID 559 (K): CB 32.359 32.359 32.004 0.355 RESID 559 (K): H 7.572 7.572 7.368 0.204 RESID 560 (G): N 111.895 111.895 115.022 -3.127 RESID 560 (G): C 174.451 174.451 175.067 -0.616 RESID 560 (G): CA 45.586 45.586 45.818 -0.232 RESID 560 (G): H 8.770 8.770 8.989 -0.219 RESID 561 (K): N 118.925 118.925 120.603 -1.678 RESID 561 (K): HA 4.336 4.336 4.245 0.091 RESID 561 (K): C 175.860 175.860 176.875 -1.015 RESID 561 (K): CA 56.866 56.866 57.456 -0.590 RESID 561 (K): CB 34.201 34.201 33.171 1.030 RESID 561 (K): H 8.116 8.116 7.876 0.240 RESID 562 (I): N 116.463 116.463 119.808 -3.345 RESID 562 (I): HA 4.498 4.498 4.260 0.238 RESID 562 (I): C 174.838 174.838 174.079 0.759 RESID 562 (I): CA 59.388 59.388 59.766 -0.377 RESID 562 (I): CB 40.669 40.669 40.490 0.179 RESID 562 (I): H 7.430 7.430 7.368 0.062 RESID 563 (S): N 124.501 124.501 121.612 2.889 RESID 563 (S): HA 4.404 4.404 4.567 -0.163 RESID 563 (S): C 174.870 174.870 175.365 -0.495 RESID 563 (S): CA 57.432 57.432 58.027 -0.595 RESID 563 (S): CB 64.793 64.793 64.371 0.422 RESID 563 (S): H 9.375 9.375 8.580 0.795 RESID 564 (E): N 122.048 122.048 123.966 -1.918 RESID 564 (E): HA 3.900 3.900 3.943 -0.043 RESID 564 (E): C 179.396 179.396 178.488 0.908 RESID 564 (E): CA 59.714 59.714 59.521 0.193 RESID 564 (E): CB 29.218 29.218 29.090 0.128 RESID 564 (E): H 8.970 8.970 8.965 0.005 RESID 565 (A): N 120.829 120.829 122.394 -1.565 RESID 565 (A): HA 4.046 4.046 4.049 -0.003 RESID 565 (A): C 180.524 180.524 179.724 0.800 RESID 565 (A): CA 55.038 55.038 55.246 -0.208 RESID 565 (A): CB 18.463 18.463 17.643 0.820 RESID 565 (A): H 8.465 8.465 8.427 0.038 RESID 566 (D): N 121.111 121.111 118.764 2.347 RESID 566 (D): HA 4.439 4.439 4.296 0.143 RESID 566 (D): C 177.738 177.738 178.520 -0.782 RESID 566 (D): CA 57.306 57.306 58.002 -0.696 RESID 566 (D): CB 39.955 39.955 40.413 -0.458 RESID 566 (D): H 7.835 7.835 7.800 0.035 RESID 567 (K): N 121.278 121.278 121.278 0.000 RESID 567 (K): HA 3.593 3.593 3.857 -0.264 RESID 567 (K): C 177.700 177.700 178.869 -1.169 RESID 567 (K): CA 60.553 60.553 59.834 0.719 RESID 567 (K): CB 32.596 32.596 32.402 0.194 RESID 567 (K): H 8.379 8.379 8.065 0.314 RESID 568 (K): N 117.531 117.531 118.328 -0.797 RESID 568 (K): HA 3.839 3.839 3.951 -0.112 RESID 568 (K): C 177.391 177.391 179.016 -1.625 RESID 568 (K): CA 59.407 59.407 59.808 -0.401 RESID 568 (K): CB 32.481 32.481 32.491 -0.010 RESID 568 (K): H 7.846 7.846 8.350 -0.504 RESID 569 (K): N 118.376 118.376 119.679 -1.303 RESID 569 (K): HA 3.999 3.999 4.069 -0.070 RESID 569 (K): C 180.064 180.064 178.936 1.128 RESID 569 (K): CA 59.953 59.953 59.302 0.651 RESID 569 (K): CB 32.854 32.854 32.274 0.580 RESID 569 (K): H 7.647 7.647 8.124 -0.477 RESID 570 (V): N 118.353 118.353 121.062 -2.709 RESID 570 (V): HA 3.474 3.474 3.751 -0.277 RESID 570 (V): C 178.019 178.019 177.495 0.524 RESID 570 (V): CA 66.952 66.952 65.855 1.097 RESID 570 (V): CB 32.533 32.533 32.068 0.465 RESID 570 (V): H 7.638 7.638 8.072 -0.434 RESID 571 (L): N 120.671 120.671 121.456 -0.785 RESID 571 (L): HA 3.790 3.790 3.847 -0.057 RESID 571 (L): C 180.444 180.444 178.912 1.532 RESID 571 (L): CA 58.913 58.913 58.781 0.132 RESID 571 (L): CB 41.208 41.208 41.325 -0.117 RESID 571 (L): H 8.693 8.693 8.389 0.304 RESID 572 (D): N 120.071 120.071 119.040 1.031 RESID 572 (D): HA 4.319 4.319 4.277 0.042 RESID 572 (D): C 179.345 179.345 178.552 0.793 RESID 572 (D): CA 57.283 57.283 57.715 -0.432 RESID 572 (D): CB 39.676 39.676 40.827 -1.151 RESID 572 (D): H 9.265 9.265 8.236 1.029 RESID 573 (K): N 121.858 121.858 120.275 1.583 RESID 573 (K): HA 4.260 4.260 4.113 0.147 RESID 573 (K): C 178.856 178.856 178.796 0.060 RESID 573 (K): CA 57.061 57.061 58.732 -1.671 RESID 573 (K): CB 30.986 30.986 31.902 -0.916 RESID 573 (K): H 7.674 7.674 8.061 -0.387 RESID 574 (C): N 117.635 117.635 118.634 -0.999 RESID 574 (C): HA 3.863 3.863 4.119 -0.256 RESID 574 (C): C 176.479 176.479 177.017 -0.538 RESID 574 (C): CA 65.570 65.570 64.211 1.359 RESID 574 (C): CB 26.680 26.680 26.991 -0.311 RESID 574 (C): H 8.818 8.818 8.701 0.117 RESID 575 (Q): N 118.089 118.089 118.977 -0.888 RESID 575 (Q): HA 3.959 3.959 4.006 -0.047 RESID 575 (Q): C 178.023 178.023 178.489 -0.466 RESID 575 (Q): CA 58.669 58.669 58.836 -0.167 RESID 575 (Q): CB 28.090 28.090 28.131 -0.041 RESID 575 (Q): H 8.203 8.203 8.514 -0.311 RESID 576 (E): N 121.535 121.535 121.376 0.159 RESID 576 (E): HA 3.992 3.992 4.069 -0.077 RESID 576 (E): C 179.586 179.586 179.164 0.422 RESID 576 (E): CA 59.889 59.889 59.746 0.143 RESID 576 (E): CB 30.013 30.013 29.618 0.395 RESID 576 (E): H 8.074 8.074 7.966 0.108 RESID 577 (V): N 120.038 120.038 120.165 -0.127 RESID 577 (V): HA 3.711 3.711 3.841 -0.130 RESID 577 (V): C 177.102 177.102 177.916 -0.814 RESID 577 (V): CA 67.120 67.120 65.662 1.458 RESID 577 (V): CB 31.532 31.532 31.944 -0.412 RESID 577 (V): H 8.144 8.144 7.927 0.217 RESID 578 (I): N 122.306 122.306 120.427 1.879 RESID 578 (I): HA 3.697 3.697 3.726 -0.029 RESID 578 (I): C 178.491 178.491 177.936 0.555 RESID 578 (I): CA 65.618 65.618 65.964 -0.346 RESID 578 (I): CB 37.687 37.687 37.701 -0.014 RESID 578 (I): H 8.504 8.504 8.552 -0.048 RESID 579 (S): N 115.928 115.928 115.552 0.376 RESID 579 (S): HA 4.265 4.265 4.277 -0.012 RESID 579 (S): C 177.129 177.129 176.757 0.372 RESID 579 (S): CA 62.208 62.208 61.449 0.759 RESID 579 (S): CB 62.906 62.906 62.972 -0.066 RESID 579 (S): H 8.562 8.562 8.460 0.102 RESID 580 (W): N 124.917 124.917 125.837 -0.920 RESID 580 (W): HA 4.041 4.041 4.478 -0.437 RESID 580 (W): C 179.278 179.278 177.785 1.493 RESID 580 (W): CA 62.505 62.505 61.738 0.767 RESID 580 (W): CB 28.518 28.518 29.653 -1.135 RESID 580 (W): H 8.406 8.406 7.893 0.513 RESID 581 (L): N 122.211 122.211 119.593 2.618 RESID 581 (L): HA 3.656 3.656 3.840 -0.184 RESID 581 (L): C 179.119 179.119 178.540 0.579 RESID 581 (L): CA 58.434 58.434 58.122 0.312 RESID 581 (L): CB 42.539 42.539 41.761 0.778 RESID 581 (L): H 9.012 9.012 8.734 0.278 RESID 582 (D): N 117.724 117.724 116.996 0.728 RESID 582 (D): HA 4.278 4.278 4.307 -0.029 RESID 582 (D): C 177.154 177.154 177.725 -0.571 RESID 582 (D): CA 56.794 56.794 57.085 -0.291 RESID 582 (D): CB 41.189 41.189 41.249 -0.060 RESID 582 (D): H 7.665 7.665 7.825 -0.160 RESID 583 (A): N 118.604 118.604 119.302 -0.698 RESID 583 (A): HA 4.288 4.288 4.191 0.097 RESID 583 (A): C 177.776 177.776 177.858 -0.082 RESID 583 (A): CA 52.353 52.353 53.730 -1.377 RESID 583 (A): CB 19.893 19.893 19.195 0.698 RESID 583 (A): H 7.129 7.129 7.191 -0.062 RESID 584 (N): N 118.883 118.883 116.501 2.382 RESID 584 (N): HA 4.671 4.671 4.865 -0.194 RESID 584 (N): C 174.761 174.761 175.441 -0.680 RESID 584 (N): CA 52.848 52.848 51.577 1.271 RESID 584 (N): CB 37.968 37.968 37.707 0.261 RESID 584 (N): H 7.284 7.284 7.886 -0.602 RESID 585 (T): N 112.258 112.258 113.527 -1.269 RESID 585 (T): HA 3.967 3.967 4.248 -0.281 RESID 585 (T): C 175.787 175.787 175.257 0.530 RESID 585 (T): CA 65.175 65.175 63.952 1.223 RESID 585 (T): CB 69.336 69.336 68.918 0.418 RESID 585 (T): H 7.615 7.615 8.059 -0.444 RESID 586 (L): N 120.550 120.550 119.874 0.676 RESID 586 (L): HA 4.543 4.543 4.544 -0.001 RESID 586 (L): C 176.635 176.635 176.997 -0.362 RESID 586 (L): CA 53.961 53.961 53.976 -0.015 RESID 586 (L): CB 41.072 41.072 40.476 0.596 RESID 586 (L): H 8.254 8.254 7.678 0.576 RESID 587 (A): N 123.048 123.048 123.490 -0.442 RESID 587 (A): HA 4.076 4.076 4.169 -0.093 RESID 587 (A): C 176.356 176.356 177.155 -0.799 RESID 587 (A): CA 52.596 52.596 51.966 0.630 RESID 587 (A): CB 19.431 19.431 19.391 0.040 RESID 587 (A): H 7.124 7.124 7.217 -0.093 RESID 588 (E): N 118.471 118.471 120.193 -1.722 RESID 588 (E): HA 4.360 4.360 4.496 -0.136 RESID 588 (E): C 177.945 177.945 178.292 -0.347 RESID 588 (E): CA 55.737 55.737 55.693 0.044 RESID 588 (E): CB 31.199 31.199 30.950 0.249 RESID 588 (E): H 8.429 8.429 8.310 0.119 RESID 589 (K): N 121.635 121.635 121.425 0.210 RESID 589 (K): HA 4.150 4.150 4.265 -0.115 RESID 589 (K): C 178.445 178.445 178.051 0.394 RESID 589 (K): CA 60.707 60.707 60.152 0.555 RESID 589 (K): CB 32.790 32.790 32.061 0.729 RESID 589 (K): H 8.763 8.763 8.843 -0.080 RESID 590 (D): N 116.537 116.537 117.645 -1.108 RESID 590 (D): HA 4.320 4.320 4.597 -0.277 RESID 590 (D): C 178.649 178.649 178.532 0.117 RESID 590 (D): CA 57.012 57.012 57.106 -0.094 RESID 590 (D): CB 40.089 40.089 39.893 0.196 RESID 590 (D): H 8.814 8.814 8.862 -0.048 RESID 591 (E): N 119.611 119.611 120.090 -0.479 RESID 591 (E): HA 4.065 4.065 4.111 -0.046 RESID 591 (E): C 179.582 179.582 178.996 0.586 RESID 591 (E): CA 59.513 59.513 59.105 0.408 RESID 591 (E): CB 29.813 29.813 29.104 0.709 RESID 591 (E): H 7.785 7.785 7.895 -0.110 RESID 592 (F): N 117.509 117.509 119.117 -1.608 RESID 592 (F): HA 4.225 4.225 4.482 -0.257 RESID 592 (F): C 178.436 178.436 178.114 0.322 RESID 592 (F): CA 61.611 61.611 61.612 -0.001 RESID 592 (F): CB 38.834 38.834 38.723 0.111 RESID 592 (F): H 7.443 7.443 7.525 -0.082 RESID 593 (E): N 118.501 118.501 119.736 -1.235 RESID 593 (E): HA 4.134 4.134 3.900 0.234 RESID 593 (E): C 178.855 178.855 178.770 0.085 RESID 593 (E): CA 58.984 58.984 59.797 -0.813 RESID 593 (E): CB 29.067 29.067 29.370 -0.303 RESID 593 (E): H 7.952 7.952 8.960 -1.008 RESID 594 (H): N 118.563 118.563 118.798 -0.235 RESID 594 (H): HA 4.213 4.213 4.341 -0.128 RESID 594 (H): C 177.856 177.856 177.306 0.550 RESID 594 (H): CA 59.268 59.268 59.115 0.153 RESID 594 (H): CB 29.037 29.037 30.278 -1.241 RESID 594 (H): H 8.126 8.126 8.392 -0.266 RESID 595 (K): N 119.034 119.034 119.845 -0.811 RESID 595 (K): HA 3.694 3.694 3.850 -0.156 RESID 595 (K): C 178.057 178.057 178.690 -0.633 RESID 595 (K): CA 57.147 57.147 57.925 -0.778 RESID 595 (K): CB 30.777 30.777 31.658 -0.881 RESID 595 (K): H 7.733 7.733 7.697 0.036 RESID 596 (R): N 120.071 120.071 119.621 0.450 RESID 596 (R): HA 3.648 3.648 3.684 -0.036 RESID 596 (R): C 177.921 177.921 177.985 -0.064 RESID 596 (R): CA 60.178 60.178 60.042 0.136 RESID 596 (R): CB 29.805 29.805 29.998 -0.193 RESID 596 (R): H 8.167 8.167 8.585 -0.418 RESID 597 (K): N 118.731 118.731 118.386 0.345 RESID 597 (K): HA 3.886 3.886 3.983 -0.097 RESID 597 (K): C 178.963 178.963 179.293 -0.330 RESID 597 (K): CA 59.237 59.237 58.828 0.409 RESID 597 (K): CB 31.899 31.899 31.364 0.535 RESID 597 (K): H 7.948 7.948 7.580 0.368 RESID 598 (E): N 118.881 118.881 119.760 -0.879 RESID 598 (E): HA 3.876 3.876 3.897 -0.021 RESID 598 (E): C 179.408 179.408 179.029 0.379 RESID 598 (E): CA 59.385 59.385 59.075 0.310 RESID 598 (E): CB 30.403 30.403 29.484 0.919 RESID 598 (E): H 7.794 7.794 7.501 0.293 RESID 599 (L): N 119.904 119.904 120.168 -0.264 RESID 599 (L): HA 4.070 4.070 3.996 0.074 RESID 599 (L): C 178.814 178.814 179.337 -0.523 RESID 599 (L): CA 57.996 57.996 57.880 0.116 RESID 599 (L): CB 42.020 42.020 41.386 0.634 RESID 599 (L): H 7.800 7.800 8.350 -0.550 RESID 600 (E): N 122.446 122.446 120.354 2.092 RESID 600 (E): HA 4.166 4.166 4.053 0.113 RESID 600 (E): C 178.550 178.550 179.114 -0.564 RESID 600 (E): CA 59.731 59.731 59.772 -0.041 RESID 600 (E): CB 30.269 30.269 29.435 0.834 RESID 600 (E): H 8.948 8.948 8.744 0.204 RESID 601 (Q): N 116.068 116.068 117.625 -1.557 RESID 601 (Q): HA 3.951 3.951 4.077 -0.126 RESID 601 (Q): C 178.277 178.277 178.428 -0.151 RESID 601 (Q): CA 58.526 58.526 58.300 0.226 RESID 601 (Q): CB 28.622 28.622 28.736 -0.114 RESID 601 (Q): H 8.109 8.109 7.598 0.511 RESID 602 (V): N 116.121 116.121 119.037 -2.916 RESID 602 (V): HA 3.805 3.805 3.932 -0.127 RESID 602 (V): C 177.423 177.423 177.337 0.086 RESID 602 (V): CA 65.105 65.105 64.661 0.444 RESID 602 (V): CB 33.177 33.177 32.081 1.096 RESID 602 (V): H 7.171 7.171 7.577 -0.406 RESID 603 (C): N 114.504 114.504 116.109 -1.605 RESID 603 (C): HA 3.998 3.998 4.309 -0.311 RESID 603 (C): C 176.503 176.503 176.523 -0.020 RESID 603 (C): CA 63.325 63.325 60.479 2.846 RESID 603 (C): CB 28.665 28.665 27.030 1.635 RESID 603 (C): H 8.138 8.138 8.187 -0.049 RESID 604 (N): N 119.915 119.915 121.868 -1.953 RESID 604 (N): HA 4.574 4.574 4.503 0.071 RESID 604 (N): CA 57.815 57.815 57.728 0.087 RESID 604 (N): CB 35.815 35.815 36.472 -0.657 RESID 604 (N): H 9.045 9.045 8.826 0.219 RESID 605 (P): HA 4.271 4.271 4.249 0.022 RESID 605 (P): C 177.471 177.471 178.569 -1.098 RESID 605 (P): CA 65.670 65.670 65.694 -0.024 RESID 605 (P): CB 31.588 31.588 31.250 0.338 RESID 606 (I): N 115.752 115.752 115.690 0.062 RESID 606 (I): HA 3.818 3.818 3.971 -0.153 RESID 606 (I): C 177.032 177.032 177.961 -0.929 RESID 606 (I): CA 63.318 63.318 64.339 -1.021 RESID 606 (I): CB 39.624 39.624 37.966 1.658 RESID 606 (I): H 6.851 6.851 7.340 -0.489 RESID 607 (I): N 116.042 116.042 121.830 -5.788 RESID 607 (I): HA 4.006 4.006 3.770 0.236 RESID 607 (I): C 177.236 177.236 178.604 -1.368 RESID 607 (I): CA 61.726 61.726 63.997 -2.271 RESID 607 (I): CB 38.302 38.302 37.350 0.952 RESID 607 (I): H 8.032 8.032 8.755 -0.723 RESID 608 (S): N 115.855 115.855 116.318 -0.463 RESID 608 (S): HA 4.277 4.277 4.269 0.008 RESID 608 (S): C 175.111 175.111 175.690 -0.579 RESID 608 (S): CA 60.134 60.134 61.015 -0.881 RESID 608 (S): CB 63.480 63.480 63.116 0.364 RESID 608 (S): H 8.001 8.001 8.720 -0.719 RESID 609 (G): N 109.991 109.991 108.447 1.544 RESID 609 (G): C 173.508 173.508 173.936 -0.428 RESID 609 (G): CA 45.315 45.315 44.724 0.591 RESID 609 (G): H 7.924 7.924 7.649 0.275 N HA C CA CB H RESID 539 (K): 2.488 0.043 -0.436 1.184 0.727 0.231 RESID 540 (N): 0.635 0.009 0.529 -0.639 0.229 -0.282 RESID 541 (A): -0.585 0.010 0.435 -0.167 -0.204 -0.291 RESID 542 (L): 0.928 0.111 -2.058 -0.189 0.378 -0.688 RESID 543 (E): -0.535 -0.571 -1.293 0.145 0.592 -0.180 RESID 544 (S): -3.552 -0.060 -0.326 0.296 0.258 -0.344 RESID 545 (Y): -1.572 0.218 0.237 -0.424 0.551 -0.619 RESID 546 (A): -1.849 -0.394 -0.209 0.783 -0.562 -0.336 RESID 547 (F): -2.125 0.060 0.996 -1.708 -0.577 -0.592 RESID 548 (N): 1.586 -0.044 0.484 -0.715 -0.600 0.396 RESID 549 (M): 3.488 0.098 -1.276 -0.642 1.260 -0.019 RESID 550 (K): -1.087 -0.177 -1.052 -0.156 0.554 -0.701 RESID 551 (S): -4.126 -0.063 0.798 -0.339 0.123 -0.577 RESID 552 (A): 1.116 -0.070 0.554 0.577 -0.528 0.247 RESID 553 (V): -4.387 0.179 -0.687 -1.194 -0.264 -0.104 RESID 554 (E): 1.638 -0.090 0.652 0.280 0.612 -0.315 RESID 555 (D): 1.030 -0.188 1.036 1.512 0.372 0.011 RESID 556 (E): 3.455 -0.124 1.755 1.041 0.107 0.379 RESID 557 (G): 1.160 ----- 0.416 1.397 ----- 0.694 RESID 558 (L): -1.805 0.067 1.393 0.657 0.335 -0.658 RESID 559 (K): 1.387 -0.169 0.409 1.140 0.355 0.204 RESID 560 (G): -3.127 ----- -0.616 -0.232 ----- -0.219 RESID 561 (K): -1.678 0.091 -1.015 -0.590 1.030 0.240 RESID 562 (I): -3.345 0.238 0.759 -0.377 0.179 0.062 RESID 563 (S): 2.889 -0.163 -0.495 -0.595 0.422 0.795 RESID 564 (E): -1.918 -0.043 0.908 0.193 0.128 0.005 RESID 565 (A): -1.565 -0.003 0.800 -0.208 0.820 0.038 RESID 566 (D): 2.347 0.143 -0.782 -0.696 -0.458 0.035 RESID 567 (K): 0.000 -0.264 -1.169 0.719 0.194 0.314 RESID 568 (K): -0.797 -0.112 -1.625 -0.401 -0.010 -0.504 RESID 569 (K): -1.303 -0.070 1.128 0.651 0.580 -0.477 RESID 570 (V): -2.709 -0.277 0.524 1.097 0.465 -0.434 RESID 571 (L): -0.785 -0.057 1.532 0.132 -0.117 0.304 RESID 572 (D): 1.031 0.042 0.793 -0.432 -1.151 1.029 RESID 573 (K): 1.583 0.147 0.060 -1.671 -0.916 -0.387 RESID 574 (C): -0.999 -0.256 -0.538 1.359 -0.311 0.117 RESID 575 (Q): -0.888 -0.047 -0.466 -0.167 -0.041 -0.311 RESID 576 (E): 0.159 -0.077 0.422 0.143 0.395 0.108 RESID 577 (V): -0.127 -0.130 -0.814 1.458 -0.412 0.217 RESID 578 (I): 1.879 -0.029 0.555 -0.346 -0.014 -0.048 RESID 579 (S): 0.376 -0.012 0.372 0.759 -0.066 0.102 RESID 580 (W): -0.920 -0.437 1.493 0.767 -1.135 0.513 RESID 581 (L): 2.618 -0.184 0.579 0.312 0.778 0.278 RESID 582 (D): 0.728 -0.029 -0.571 -0.291 -0.060 -0.160 RESID 583 (A): -0.698 0.097 -0.082 -1.377 0.698 -0.062 RESID 584 (N): 2.382 -0.194 -0.680 1.271 0.261 -0.602 RESID 585 (T): -1.269 -0.281 0.530 1.223 0.418 -0.444 RESID 586 (L): 0.676 -0.001 -0.362 -0.015 0.596 0.576 RESID 587 (A): -0.442 -0.093 -0.799 0.630 0.040 -0.093 RESID 588 (E): -1.722 -0.136 -0.347 0.044 0.249 0.119 RESID 589 (K): 0.210 -0.115 0.394 0.555 0.729 -0.080 RESID 590 (D): -1.108 -0.277 0.117 -0.094 0.196 -0.048 RESID 591 (E): -0.479 -0.046 0.586 0.408 0.709 -0.110 RESID 592 (F): -1.608 -0.257 0.322 -0.001 0.111 -0.082 RESID 593 (E): -1.235 0.234 0.085 -0.813 -0.303 -1.008 RESID 594 (H): -0.235 -0.128 0.550 0.153 -1.241 -0.266 RESID 595 (K): -0.811 -0.156 -0.633 -0.778 -0.881 0.036 RESID 596 (R): 0.450 -0.036 -0.064 0.136 -0.193 -0.418 RESID 597 (K): 0.345 -0.097 -0.330 0.409 0.535 0.368 RESID 598 (E): -0.879 -0.021 0.379 0.310 0.919 0.293 RESID 599 (L): -0.264 0.074 -0.523 0.116 0.634 -0.550 RESID 600 (E): 2.092 0.113 -0.564 -0.041 0.834 0.204 RESID 601 (Q): -1.557 -0.126 -0.151 0.226 -0.114 0.511 RESID 602 (V): -2.916 -0.127 0.086 0.444 1.096 -0.406 RESID 603 (C): -1.605 -0.311 -0.020 2.846 1.635 -0.049 RESID 604 (N): -1.953 0.071 ----- 0.087 -0.657 0.219 RESID 605 (P): ----- 0.022 -1.098 -0.024 0.338 ----- RESID 606 (I): 0.062 -0.153 -0.929 -1.021 1.658 -0.489 RESID 607 (I): -5.788 0.236 -1.368 -2.271 0.952 -0.723 RESID 608 (S): -0.463 0.008 -0.579 -0.881 0.364 -0.719 RESID 609 (G): 1.544 ----- -0.428 0.591 ----- 0.275 DATA CS_STAT_INFO N RMS: 1.914 ppm Count: 71 Average Difference: 0.341 +/- 1.897 ppm DATA CS_STAT_INFO HA RMS: 0.177 ppm Count: 75 Average Difference: 0.057 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.802 ppm Count: 71 Average Difference: 0.011 +/- 0.808 ppm DATA CS_STAT_INFO CA RMS: 0.842 ppm Count: 72 Average Difference: -0.089 +/- 0.843 ppm DATA CS_STAT_INFO CB RMS: 0.637 ppm Count: 69 Average Difference: -0.202 +/- 0.609 ppm DATA CS_STAT_INFO HN RMS: 0.414 ppm Count: 71 Average Difference: 0.070 +/- 0.412 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.502 2.838 RESID 538 (A): HA 4.107 4.107 3.974 0.133 RESID 538 (A): C 179.658 179.658 178.520 1.138 RESID 538 (A): CA 54.791 54.791 54.666 0.125 RESID 538 (A): CB 18.607 18.607 18.892 -0.284 RESID 538 (A): H 8.781 8.781 7.996 0.785 RESID 539 (K): N 120.439 120.439 118.147 2.292 RESID 539 (K): HA 3.265 3.265 3.551 -0.286 RESID 539 (K): C 177.428 177.428 177.876 -0.448 RESID 539 (K): CA 59.741 59.741 58.826 0.915 RESID 539 (K): CB 32.242 32.242 31.264 0.978 RESID 539 (K): H 8.006 8.006 7.889 0.117 RESID 540 (N): N 117.109 117.109 116.464 0.645 RESID 540 (N): HA 4.381 4.381 4.406 -0.025 RESID 540 (N): C 177.598 177.598 177.506 0.092 RESID 540 (N): CA 55.758 55.758 56.149 -0.391 RESID 540 (N): CB 38.286 38.286 37.563 0.723 RESID 540 (N): H 7.789 7.789 8.238 -0.449 RESID 541 (A): N 122.489 122.489 123.525 -1.036 RESID 541 (A): HA 4.104 4.104 4.163 -0.059 RESID 541 (A): C 180.393 180.393 179.926 0.467 RESID 541 (A): CA 55.036 55.036 55.102 -0.066 RESID 541 (A): CB 18.155 18.155 18.447 -0.292 RESID 541 (A): H 8.209 8.209 7.944 0.265 RESID 542 (L): N 120.603 120.603 119.907 0.696 RESID 542 (L): HA 4.193 4.193 4.101 0.092 RESID 542 (L): C 177.015 177.015 179.116 -2.101 RESID 542 (L): CA 57.955 57.955 58.220 -0.265 RESID 542 (L): CB 41.223 41.223 40.910 0.313 RESID 542 (L): H 7.775 7.775 8.365 -0.590 RESID 543 (E): N 119.550 119.550 119.933 -0.383 RESID 543 (E): HA 3.555 3.555 4.138 -0.583 RESID 543 (E): C 177.949 177.949 179.216 -1.267 RESID 543 (E): CA 60.312 60.312 60.203 0.109 RESID 543 (E): CB 30.425 30.425 29.848 0.577 RESID 543 (E): H 8.418 8.418 8.852 -0.434 RESID 544 (S): N 112.181 112.181 116.462 -4.281 RESID 544 (S): HA 4.192 4.192 4.228 -0.036 RESID 544 (S): C 176.285 176.285 176.649 -0.364 RESID 544 (S): CA 61.890 61.890 62.276 -0.386 RESID 544 (S): CB 63.000 63.000 63.101 -0.101 RESID 544 (S): H 8.313 8.313 8.207 0.106 RESID 545 (Y): N 122.309 122.309 123.463 -1.154 RESID 545 (Y): HA 4.389 4.389 4.145 0.244 RESID 545 (Y): C 177.193 177.193 177.080 0.113 RESID 545 (Y): CA 61.342 61.342 61.457 -0.115 RESID 545 (Y): CB 38.887 38.887 38.335 0.552 RESID 545 (Y): H 7.811 7.811 8.329 -0.518 RESID 546 (A): N 120.404 120.404 121.957 -1.553 RESID 546 (A): HA 3.789 3.789 4.182 -0.393 RESID 546 (A): C 179.480 179.480 180.121 -0.641 RESID 546 (A): CA 55.688 55.688 55.165 0.523 RESID 546 (A): CB 17.626 17.626 18.353 -0.727 RESID 546 (A): H 8.456 8.456 8.898 -0.442 RESID 547 (F): N 116.158 116.158 120.589 -4.431 RESID 547 (F): HA 4.145 4.145 4.186 -0.041 RESID 547 (F): C 179.133 179.133 177.755 1.378 RESID 547 (F): CA 61.413 61.413 62.222 -0.810 RESID 547 (F): CB 38.280 38.280 38.794 -0.514 RESID 547 (F): H 8.430 8.430 8.915 -0.485 RESID 548 (N): N 120.231 120.231 118.342 1.889 RESID 548 (N): HA 4.419 4.419 4.461 -0.042 RESID 548 (N): C 178.326 178.326 178.012 0.314 RESID 548 (N): CA 55.952 55.952 56.401 -0.449 RESID 548 (N): CB 37.954 37.954 38.197 -0.243 RESID 548 (N): H 8.654 8.654 8.645 0.009 RESID 549 (M): N 121.990 121.990 118.514 3.476 RESID 549 (M): HA 4.278 4.278 4.226 0.052 RESID 549 (M): C 176.929 176.929 178.226 -1.297 RESID 549 (M): CA 57.182 57.182 57.679 -0.497 RESID 549 (M): CB 32.998 32.998 31.853 1.145 RESID 549 (M): H 8.331 8.331 8.196 0.135 RESID 550 (K): N 119.946 119.946 121.418 -1.472 RESID 550 (K): HA 3.715 3.715 3.894 -0.179 RESID 550 (K): C 177.879 177.879 179.025 -1.146 RESID 550 (K): CA 59.971 59.971 60.007 -0.036 RESID 550 (K): CB 32.810 32.810 32.258 0.552 RESID 550 (K): H 7.731 7.731 8.480 -0.749 RESID 551 (S): N 111.477 111.477 115.238 -3.761 RESID 551 (S): HA 4.093 4.093 4.168 -0.075 RESID 551 (S): C 177.031 177.031 176.154 0.877 RESID 551 (S): CA 61.173 61.173 61.429 -0.257 RESID 551 (S): CB 63.007 63.007 63.097 -0.090 RESID 551 (S): H 7.766 7.766 8.524 -0.758 RESID 552 (A): N 123.689 123.689 122.599 1.090 RESID 552 (A): HA 4.083 4.083 4.178 -0.095 RESID 552 (A): C 180.384 180.384 180.011 0.373 RESID 552 (A): CA 55.288 55.288 54.689 0.599 RESID 552 (A): CB 18.165 18.165 18.833 -0.668 RESID 552 (A): H 8.089 8.089 7.737 0.352 RESID 553 (V): N 109.294 109.294 113.792 -4.498 RESID 553 (V): HA 4.016 4.016 3.822 0.194 RESID 553 (V): C 176.352 176.352 177.465 -1.113 RESID 553 (V): CA 63.758 63.758 65.103 -1.345 RESID 553 (V): CB 31.652 31.652 31.925 -0.273 RESID 553 (V): H 7.560 7.560 7.669 -0.109 RESID 554 (E): N 118.414 118.414 117.218 1.196 RESID 554 (E): HA 4.215 4.215 4.265 -0.050 RESID 554 (E): C 176.794 176.794 175.992 0.802 RESID 554 (E): CA 56.744 56.744 56.206 0.538 RESID 554 (E): CB 30.159 30.159 29.659 0.500 RESID 554 (E): H 7.389 7.389 7.727 -0.338 RESID 555 (D): N 120.735 120.735 120.361 0.374 RESID 555 (D): HA 4.367 4.367 4.560 -0.193 RESID 555 (D): C 178.171 178.171 177.060 1.111 RESID 555 (D): CA 55.867 55.867 54.303 1.565 RESID 555 (D): CB 42.874 42.874 42.356 0.518 RESID 555 (D): H 7.224 7.224 7.237 -0.013 RESID 556 (E): N 126.927 126.927 124.238 2.689 RESID 556 (E): HA 3.981 3.981 4.149 -0.168 RESID 556 (E): C 178.691 178.691 178.429 0.262 RESID 556 (E): CA 59.144 59.144 58.658 0.486 RESID 556 (E): CB 29.550 29.550 29.594 -0.044 RESID 556 (E): H 9.007 9.007 8.856 0.151 RESID 557 (G): N 108.255 108.255 107.632 0.623 RESID 557 (G): C 175.344 175.344 175.276 0.068 RESID 557 (G): CA 46.408 46.408 46.104 0.304 RESID 557 (G): H 9.031 9.031 8.400 0.631 RESID 558 (L): N 119.463 119.463 121.321 -1.858 RESID 558 (L): HA 4.346 4.346 4.412 -0.066 RESID 558 (L): C 177.893 177.893 176.004 1.889 RESID 558 (L): CA 54.920 54.920 54.347 0.573 RESID 558 (L): CB 42.386 42.386 42.444 -0.058 RESID 558 (L): H 7.606 7.606 7.894 -0.287 RESID 559 (K): N 120.994 120.994 119.110 1.884 RESID 559 (K): HA 4.072 4.072 4.109 -0.037 RESID 559 (K): C 177.830 177.830 177.282 0.548 RESID 559 (K): CA 58.477 58.477 57.705 0.772 RESID 559 (K): CB 32.359 32.359 32.156 0.203 RESID 559 (K): H 7.572 7.572 7.292 0.280 RESID 560 (G): N 111.895 111.895 115.100 -3.205 RESID 560 (G): C 174.451 174.451 175.344 -0.893 RESID 560 (G): CA 45.586 45.586 45.665 -0.079 RESID 560 (G): H 8.770 8.770 8.802 -0.032 RESID 561 (K): N 118.925 118.925 120.590 -1.665 RESID 561 (K): HA 4.336 4.336 4.213 0.123 RESID 561 (K): C 175.860 175.860 177.063 -1.203 RESID 561 (K): CA 56.866 56.866 57.759 -0.893 RESID 561 (K): CB 34.201 34.201 33.167 1.034 RESID 561 (K): H 8.116 8.116 7.690 0.426 RESID 562 (I): N 116.463 116.463 119.395 -2.932 RESID 562 (I): HA 4.498 4.498 4.237 0.261 RESID 562 (I): C 174.838 174.838 174.175 0.663 RESID 562 (I): CA 59.388 59.388 60.058 -0.670 RESID 562 (I): CB 40.669 40.669 40.580 0.089 RESID 562 (I): H 7.430 7.430 7.369 0.061 RESID 563 (S): N 124.501 124.501 121.894 2.607 RESID 563 (S): HA 4.404 4.404 4.554 -0.150 RESID 563 (S): C 174.870 174.870 175.534 -0.664 RESID 563 (S): CA 57.432 57.432 58.012 -0.580 RESID 563 (S): CB 64.793 64.793 64.141 0.652 RESID 563 (S): H 9.375 9.375 8.540 0.835 RESID 564 (E): N 122.048 122.048 124.384 -2.336 RESID 564 (E): HA 3.900 3.900 3.941 -0.041 RESID 564 (E): C 179.396 179.396 178.500 0.896 RESID 564 (E): CA 59.714 59.714 60.278 -0.564 RESID 564 (E): CB 29.218 29.218 29.275 -0.057 RESID 564 (E): H 8.970 8.970 9.034 -0.064 RESID 565 (A): N 120.829 120.829 122.161 -1.332 RESID 565 (A): HA 4.046 4.046 4.073 -0.027 RESID 565 (A): C 180.524 180.524 179.706 0.818 RESID 565 (A): CA 55.038 55.038 55.429 -0.391 RESID 565 (A): CB 18.463 18.463 17.830 0.633 RESID 565 (A): H 8.465 8.465 8.467 -0.002 RESID 566 (D): N 121.111 121.111 118.864 2.247 RESID 566 (D): HA 4.439 4.439 4.314 0.125 RESID 566 (D): C 177.738 177.738 178.540 -0.802 RESID 566 (D): CA 57.306 57.306 57.776 -0.470 RESID 566 (D): CB 39.955 39.955 40.342 -0.387 RESID 566 (D): H 7.835 7.835 7.732 0.103 RESID 567 (K): N 121.278 121.278 121.361 -0.083 RESID 567 (K): HA 3.593 3.593 3.851 -0.258 RESID 567 (K): C 177.700 177.700 178.930 -1.230 RESID 567 (K): CA 60.553 60.553 59.790 0.763 RESID 567 (K): CB 32.596 32.596 32.417 0.179 RESID 567 (K): H 8.379 8.379 8.235 0.144 RESID 568 (K): N 117.531 117.531 118.407 -0.876 RESID 568 (K): HA 3.839 3.839 3.945 -0.106 RESID 568 (K): C 177.391 177.391 178.898 -1.507 RESID 568 (K): CA 59.407 59.407 59.848 -0.441 RESID 568 (K): CB 32.481 32.481 32.502 -0.021 RESID 568 (K): H 7.846 7.846 8.543 -0.697 RESID 569 (K): N 118.376 118.376 119.226 -0.850 RESID 569 (K): HA 3.999 3.999 4.053 -0.054 RESID 569 (K): C 180.064 180.064 178.923 1.141 RESID 569 (K): CA 59.953 59.953 59.486 0.467 RESID 569 (K): CB 32.854 32.854 32.047 0.807 RESID 569 (K): H 7.647 7.647 8.037 -0.390 RESID 570 (V): N 118.353 118.353 120.877 -2.524 RESID 570 (V): HA 3.474 3.474 3.773 -0.299 RESID 570 (V): C 178.019 178.019 177.568 0.451 RESID 570 (V): CA 66.952 66.952 65.790 1.162 RESID 570 (V): CB 32.533 32.533 32.081 0.452 RESID 570 (V): H 7.638 7.638 7.929 -0.291 RESID 571 (L): N 120.671 120.671 121.574 -0.903 RESID 571 (L): HA 3.790 3.790 3.845 -0.055 RESID 571 (L): C 180.444 180.444 178.900 1.544 RESID 571 (L): CA 58.913 58.913 58.772 0.141 RESID 571 (L): CB 41.208 41.208 41.279 -0.071 RESID 571 (L): H 8.693 8.693 8.417 0.276 RESID 572 (D): N 120.071 120.071 119.206 0.865 RESID 572 (D): HA 4.319 4.319 4.294 0.025 RESID 572 (D): C 179.345 179.345 178.553 0.792 RESID 572 (D): CA 57.283 57.283 57.654 -0.371 RESID 572 (D): CB 39.676 39.676 40.766 -1.090 RESID 572 (D): H 9.265 9.265 8.489 0.776 RESID 573 (K): N 121.858 121.858 120.455 1.403 RESID 573 (K): HA 4.260 4.260 4.110 0.150 RESID 573 (K): C 178.856 178.856 178.530 0.326 RESID 573 (K): CA 57.061 57.061 58.608 -1.547 RESID 573 (K): CB 30.986 30.986 31.928 -0.942 RESID 573 (K): H 7.674 7.674 8.114 -0.440 RESID 574 (C): N 117.635 117.635 119.481 -1.846 RESID 574 (C): HA 3.863 3.863 3.999 -0.136 RESID 574 (C): C 176.479 176.479 176.640 -0.161 RESID 574 (C): CA 65.570 65.570 63.714 1.856 RESID 574 (C): CB 26.680 26.680 27.651 -0.971 RESID 574 (C): H 8.818 8.818 8.559 0.259 RESID 575 (Q): N 118.089 118.089 118.865 -0.776 RESID 575 (Q): HA 3.959 3.959 3.974 -0.015 RESID 575 (Q): C 178.023 178.023 178.806 -0.783 RESID 575 (Q): CA 58.669 58.669 58.848 -0.179 RESID 575 (Q): CB 28.090 28.090 28.213 -0.123 RESID 575 (Q): H 8.203 8.203 8.413 -0.210 RESID 576 (E): N 121.535 121.535 120.256 1.279 RESID 576 (E): HA 3.992 3.992 3.999 -0.007 RESID 576 (E): C 179.586 179.586 179.129 0.457 RESID 576 (E): CA 59.889 59.889 59.843 0.046 RESID 576 (E): CB 30.013 30.013 29.687 0.326 RESID 576 (E): H 8.074 8.074 8.067 0.007 RESID 577 (V): N 120.038 120.038 120.359 -0.321 RESID 577 (V): HA 3.711 3.711 3.819 -0.108 RESID 577 (V): C 177.102 177.102 177.813 -0.711 RESID 577 (V): CA 67.120 67.120 65.914 1.206 RESID 577 (V): CB 31.532 31.532 31.882 -0.350 RESID 577 (V): H 8.144 8.144 8.073 0.071 RESID 578 (I): N 122.306 122.306 120.600 1.706 RESID 578 (I): HA 3.697 3.697 3.724 -0.027 RESID 578 (I): C 178.491 178.491 177.952 0.539 RESID 578 (I): CA 65.618 65.618 66.345 -0.727 RESID 578 (I): CB 37.687 37.687 37.645 0.042 RESID 578 (I): H 8.504 8.504 8.660 -0.156 RESID 579 (S): N 115.928 115.928 115.839 0.089 RESID 579 (S): HA 4.265 4.265 4.210 0.055 RESID 579 (S): C 177.129 177.129 176.732 0.397 RESID 579 (S): CA 62.208 62.208 61.517 0.691 RESID 579 (S): CB 62.906 62.906 63.027 -0.121 RESID 579 (S): H 8.562 8.562 8.440 0.122 RESID 580 (W): N 124.917 124.917 124.106 0.811 RESID 580 (W): HA 4.041 4.041 4.414 -0.373 RESID 580 (W): C 179.278 179.278 177.760 1.518 RESID 580 (W): CA 62.505 62.505 61.188 1.317 RESID 580 (W): CB 28.518 28.518 29.530 -1.012 RESID 580 (W): H 8.406 8.406 8.365 0.041 RESID 581 (L): N 122.211 122.211 120.596 1.615 RESID 581 (L): HA 3.656 3.656 3.766 -0.110 RESID 581 (L): C 179.119 179.119 179.454 -0.335 RESID 581 (L): CA 58.434 58.434 58.239 0.195 RESID 581 (L): CB 42.539 42.539 41.815 0.724 RESID 581 (L): H 9.012 9.012 8.677 0.335 RESID 582 (D): N 117.724 117.724 118.306 -0.582 RESID 582 (D): HA 4.278 4.278 4.385 -0.107 RESID 582 (D): C 177.154 177.154 176.953 0.201 RESID 582 (D): CA 56.794 56.794 56.815 -0.021 RESID 582 (D): CB 41.189 41.189 41.349 -0.161 RESID 582 (D): H 7.665 7.665 7.911 -0.246 RESID 583 (A): N 118.604 118.604 120.297 -1.693 RESID 583 (A): HA 4.288 4.288 4.166 0.122 RESID 583 (A): C 177.776 177.776 178.146 -0.370 RESID 583 (A): CA 52.353 52.353 53.411 -1.058 RESID 583 (A): CB 19.893 19.893 19.542 0.351 RESID 583 (A): H 7.129 7.129 7.330 -0.201 RESID 584 (N): N 118.883 118.883 116.134 2.749 RESID 584 (N): HA 4.671 4.671 4.842 -0.171 RESID 584 (N): C 174.761 174.761 175.215 -0.454 RESID 584 (N): CA 52.848 52.848 52.274 0.574 RESID 584 (N): CB 37.968 37.968 38.590 -0.622 RESID 584 (N): H 7.284 7.284 7.944 -0.660 RESID 585 (T): N 112.258 112.258 114.859 -2.601 RESID 585 (T): HA 3.967 3.967 4.260 -0.293 RESID 585 (T): C 175.787 175.787 174.834 0.953 RESID 585 (T): CA 65.175 65.175 64.222 0.952 RESID 585 (T): CB 69.336 69.336 68.983 0.353 RESID 585 (T): H 7.615 7.615 8.087 -0.472 RESID 586 (L): N 120.550 120.550 119.448 1.102 RESID 586 (L): HA 4.543 4.543 4.535 0.008 RESID 586 (L): C 176.635 176.635 176.739 -0.104 RESID 586 (L): CA 53.961 53.961 53.662 0.299 RESID 586 (L): CB 41.072 41.072 40.765 0.307 RESID 586 (L): H 8.254 8.254 7.622 0.632 RESID 587 (A): N 123.048 123.048 122.739 0.309 RESID 587 (A): HA 4.076 4.076 4.095 -0.019 RESID 587 (A): C 176.356 176.356 177.722 -1.366 RESID 587 (A): CA 52.596 52.596 52.037 0.559 RESID 587 (A): CB 19.431 19.431 19.294 0.136 RESID 587 (A): H 7.124 7.124 7.134 -0.010 RESID 588 (E): N 118.471 118.471 120.605 -2.134 RESID 588 (E): HA 4.360 4.360 4.334 0.026 RESID 588 (E): C 177.945 177.945 178.509 -0.564 RESID 588 (E): CA 55.737 55.737 56.454 -0.717 RESID 588 (E): CB 31.199 31.199 30.364 0.835 RESID 588 (E): H 8.429 8.429 8.369 0.060 RESID 589 (K): N 121.635 121.635 122.060 -0.425 RESID 589 (K): HA 4.150 4.150 4.218 -0.068 RESID 589 (K): C 178.445 178.445 178.210 0.235 RESID 589 (K): CA 60.707 60.707 60.162 0.545 RESID 589 (K): CB 32.790 32.790 32.182 0.608 RESID 589 (K): H 8.763 8.763 8.819 -0.056 RESID 590 (D): N 116.537 116.537 119.087 -2.550 RESID 590 (D): HA 4.320 4.320 4.236 0.084 RESID 590 (D): C 178.649 178.649 178.394 0.255 RESID 590 (D): CA 57.012 57.012 57.738 -0.726 RESID 590 (D): CB 40.089 40.089 39.765 0.324 RESID 590 (D): H 8.814 8.814 8.756 0.058 RESID 591 (E): N 119.611 119.611 119.736 -0.125 RESID 591 (E): HA 4.065 4.065 4.105 -0.040 RESID 591 (E): C 179.582 179.582 178.760 0.822 RESID 591 (E): CA 59.513 59.513 58.903 0.610 RESID 591 (E): CB 29.813 29.813 29.314 0.499 RESID 591 (E): H 7.785 7.785 7.751 0.034 RESID 592 (F): N 117.509 117.509 118.555 -1.046 RESID 592 (F): HA 4.225 4.225 4.305 -0.080 RESID 592 (F): C 178.436 178.436 177.961 0.475 RESID 592 (F): CA 61.611 61.611 62.132 -0.521 RESID 592 (F): CB 38.834 38.834 38.524 0.310 RESID 592 (F): H 7.443 7.443 7.487 -0.044 RESID 593 (E): N 118.501 118.501 119.547 -1.046 RESID 593 (E): HA 4.134 4.134 3.953 0.181 RESID 593 (E): C 178.855 178.855 179.472 -0.617 RESID 593 (E): CA 58.984 58.984 59.648 -0.664 RESID 593 (E): CB 29.067 29.067 28.908 0.159 RESID 593 (E): H 7.952 7.952 8.461 -0.509 RESID 594 (H): N 118.563 118.563 118.390 0.173 RESID 594 (H): HA 4.213 4.213 4.257 -0.044 RESID 594 (H): C 177.856 177.856 177.609 0.247 RESID 594 (H): CA 59.268 59.268 58.532 0.736 RESID 594 (H): CB 29.037 29.037 29.731 -0.694 RESID 594 (H): H 8.126 8.126 8.182 -0.056 RESID 595 (K): N 119.034 119.034 120.153 -1.119 RESID 595 (K): HA 3.694 3.694 3.821 -0.127 RESID 595 (K): C 178.057 178.057 178.480 -0.423 RESID 595 (K): CA 57.147 57.147 58.570 -1.423 RESID 595 (K): CB 30.777 30.777 31.867 -1.090 RESID 595 (K): H 7.733 7.733 7.754 -0.021 RESID 596 (R): N 120.071 120.071 119.305 0.766 RESID 596 (R): HA 3.648 3.648 3.712 -0.064 RESID 596 (R): C 177.921 177.921 178.181 -0.260 RESID 596 (R): CA 60.178 60.178 59.748 0.430 RESID 596 (R): CB 29.805 29.805 30.027 -0.223 RESID 596 (R): H 8.167 8.167 8.450 -0.283 RESID 597 (K): N 118.731 118.731 118.495 0.236 RESID 597 (K): HA 3.886 3.886 4.048 -0.162 RESID 597 (K): C 178.963 178.963 179.175 -0.212 RESID 597 (K): CA 59.237 59.237 58.495 0.742 RESID 597 (K): CB 31.899 31.899 31.672 0.227 RESID 597 (K): H 7.948 7.948 7.641 0.307 RESID 598 (E): N 118.881 118.881 120.490 -1.609 RESID 598 (E): HA 3.876 3.876 3.966 -0.090 RESID 598 (E): C 179.408 179.408 179.085 0.323 RESID 598 (E): CA 59.385 59.385 59.275 0.110 RESID 598 (E): CB 30.403 30.403 29.585 0.817 RESID 598 (E): H 7.794 7.794 8.130 -0.336 RESID 599 (L): N 119.904 119.904 120.525 -0.621 RESID 599 (L): HA 4.070 4.070 3.956 0.114 RESID 599 (L): C 178.814 178.814 178.303 0.511 RESID 599 (L): CA 57.996 57.996 57.603 0.393 RESID 599 (L): CB 42.020 42.020 41.381 0.639 RESID 599 (L): H 7.800 7.800 8.325 -0.525 RESID 600 (E): N 122.446 122.446 120.279 2.167 RESID 600 (E): HA 4.166 4.166 4.050 0.116 RESID 600 (E): C 178.550 178.550 179.239 -0.689 RESID 600 (E): CA 59.731 59.731 59.695 0.036 RESID 600 (E): CB 30.269 30.269 29.559 0.710 RESID 600 (E): H 8.948 8.948 8.170 0.778 RESID 601 (Q): N 116.068 116.068 117.702 -1.634 RESID 601 (Q): HA 3.951 3.951 4.098 -0.147 RESID 601 (Q): C 178.277 178.277 178.556 -0.279 RESID 601 (Q): CA 58.526 58.526 58.169 0.357 RESID 601 (Q): CB 28.622 28.622 28.752 -0.130 RESID 601 (Q): H 8.109 8.109 8.051 0.058 RESID 602 (V): N 116.121 116.121 118.773 -2.652 RESID 602 (V): HA 3.805 3.805 3.924 -0.119 RESID 602 (V): C 177.423 177.423 176.896 0.527 RESID 602 (V): CA 65.105 65.105 64.635 0.470 RESID 602 (V): CB 33.177 33.177 31.972 1.205 RESID 602 (V): H 7.171 7.171 7.645 -0.474 RESID 603 (C): N 114.504 114.504 115.000 -0.496 RESID 603 (C): HA 3.998 3.998 4.310 -0.312 RESID 603 (C): C 176.503 176.503 176.509 -0.006 RESID 603 (C): CA 63.325 63.325 60.179 3.146 RESID 603 (C): CB 28.665 28.665 28.396 0.269 RESID 603 (C): H 8.138 8.138 8.148 -0.010 RESID 604 (N): N 119.915 119.915 121.288 -1.373 RESID 604 (N): HA 4.574 4.574 4.504 0.070 RESID 604 (N): CA 57.815 57.815 57.982 -0.167 RESID 604 (N): CB 35.815 35.815 36.712 -0.897 RESID 604 (N): H 9.045 9.045 8.794 0.251 RESID 605 (P): HA 4.271 4.271 4.255 0.016 RESID 605 (P): C 177.471 177.471 176.841 0.630 RESID 605 (P): CA 65.670 65.670 65.439 0.230 RESID 605 (P): CB 31.588 31.588 31.483 0.105 RESID 606 (I): N 115.752 115.752 114.045 1.707 RESID 606 (I): HA 3.818 3.818 4.097 -0.279 RESID 606 (I): C 177.032 177.032 177.904 -0.872 RESID 606 (I): CA 63.318 63.318 63.545 -0.227 RESID 606 (I): CB 39.624 39.624 38.493 1.131 RESID 606 (I): H 6.851 6.851 7.443 -0.592 RESID 607 (I): N 116.042 116.042 122.550 -6.508 RESID 607 (I): HA 4.006 4.006 3.793 0.213 RESID 607 (I): C 177.236 177.236 178.350 -1.114 RESID 607 (I): CA 61.726 61.726 63.996 -2.270 RESID 607 (I): CB 38.302 38.302 37.719 0.583 RESID 607 (I): H 8.032 8.032 8.831 -0.799 RESID 608 (S): N 115.855 115.855 115.696 0.159 RESID 608 (S): HA 4.277 4.277 4.322 -0.045 RESID 608 (S): C 175.111 175.111 175.540 -0.429 RESID 608 (S): CA 60.134 60.134 60.684 -0.550 RESID 608 (S): CB 63.480 63.480 63.002 0.478 RESID 608 (S): H 8.001 8.001 8.411 -0.410 RESID 609 (G): N 109.991 109.991 108.934 1.057 RESID 609 (G): C 173.508 173.508 173.920 -0.412 RESID 609 (G): CA 45.315 45.315 44.893 0.422 RESID 609 (G): H 7.924 7.924 7.760 0.164 N HA C CA CB H RESID 539 (K): 2.292 -0.286 -0.448 0.915 0.978 0.117 RESID 540 (N): 0.645 -0.025 0.092 -0.391 0.723 -0.449 RESID 541 (A): -1.036 -0.059 0.467 -0.066 -0.292 0.265 RESID 542 (L): 0.696 0.092 -2.101 -0.265 0.313 -0.590 RESID 543 (E): -0.383 -0.583 -1.267 0.109 0.577 -0.434 RESID 544 (S): -4.281 -0.036 -0.364 -0.386 -0.101 0.106 RESID 545 (Y): -1.154 0.244 0.113 -0.115 0.552 -0.518 RESID 546 (A): -1.553 -0.393 -0.641 0.523 -0.727 -0.442 RESID 547 (F): -4.431 -0.041 1.378 -0.810 -0.514 -0.485 RESID 548 (N): 1.889 -0.042 0.314 -0.449 -0.243 0.009 RESID 549 (M): 3.476 0.052 -1.297 -0.497 1.145 0.135 RESID 550 (K): -1.472 -0.179 -1.146 -0.036 0.552 -0.749 RESID 551 (S): -3.761 -0.075 0.877 -0.257 -0.090 -0.758 RESID 552 (A): 1.090 -0.095 0.373 0.599 -0.668 0.352 RESID 553 (V): -4.498 0.194 -1.113 -1.345 -0.273 -0.109 RESID 554 (E): 1.196 -0.050 0.802 0.538 0.500 -0.338 RESID 555 (D): 0.374 -0.193 1.111 1.565 0.518 -0.013 RESID 556 (E): 2.689 -0.168 0.262 0.486 -0.044 0.151 RESID 557 (G): 0.623 ----- 0.068 0.304 ----- 0.631 RESID 558 (L): -1.858 -0.066 1.889 0.573 -0.058 -0.287 RESID 559 (K): 1.884 -0.037 0.548 0.772 0.203 0.280 RESID 560 (G): -3.205 ----- -0.893 -0.079 ----- -0.032 RESID 561 (K): -1.665 0.123 -1.203 -0.893 1.034 0.426 RESID 562 (I): -2.932 0.261 0.663 -0.670 0.089 0.061 RESID 563 (S): 2.607 -0.150 -0.664 -0.580 0.652 0.835 RESID 564 (E): -2.336 -0.041 0.896 -0.564 -0.057 -0.064 RESID 565 (A): -1.332 -0.027 0.818 -0.391 0.633 -0.002 RESID 566 (D): 2.247 0.125 -0.802 -0.470 -0.387 0.103 RESID 567 (K): -0.083 -0.258 -1.230 0.763 0.179 0.144 RESID 568 (K): -0.876 -0.106 -1.507 -0.441 -0.021 -0.697 RESID 569 (K): -0.850 -0.054 1.141 0.467 0.807 -0.390 RESID 570 (V): -2.524 -0.299 0.451 1.162 0.452 -0.291 RESID 571 (L): -0.903 -0.055 1.544 0.141 -0.071 0.276 RESID 572 (D): 0.865 0.025 0.792 -0.371 -1.090 0.776 RESID 573 (K): 1.403 0.150 0.326 -1.547 -0.942 -0.440 RESID 574 (C): -1.846 -0.136 -0.161 1.856 -0.971 0.259 RESID 575 (Q): -0.776 -0.015 -0.783 -0.179 -0.123 -0.210 RESID 576 (E): 1.279 -0.007 0.457 0.046 0.326 0.007 RESID 577 (V): -0.321 -0.108 -0.711 1.206 -0.350 0.071 RESID 578 (I): 1.706 -0.027 0.539 -0.727 0.042 -0.156 RESID 579 (S): 0.089 0.055 0.397 0.691 -0.121 0.122 RESID 580 (W): 0.811 -0.373 1.518 1.317 -1.012 0.041 RESID 581 (L): 1.615 -0.110 -0.335 0.195 0.724 0.335 RESID 582 (D): -0.582 -0.107 0.201 -0.021 -0.161 -0.246 RESID 583 (A): -1.693 0.122 -0.370 -1.058 0.351 -0.201 RESID 584 (N): 2.749 -0.171 -0.454 0.574 -0.622 -0.660 RESID 585 (T): -2.601 -0.293 0.953 0.952 0.353 -0.472 RESID 586 (L): 1.102 0.008 -0.104 0.299 0.307 0.632 RESID 587 (A): 0.309 -0.019 -1.366 0.559 0.136 -0.010 RESID 588 (E): -2.134 0.026 -0.564 -0.717 0.835 0.060 RESID 589 (K): -0.425 -0.068 0.235 0.545 0.608 -0.056 RESID 590 (D): -2.550 0.084 0.255 -0.726 0.324 0.058 RESID 591 (E): -0.125 -0.040 0.822 0.610 0.499 0.034 RESID 592 (F): -1.046 -0.080 0.475 -0.521 0.310 -0.044 RESID 593 (E): -1.046 0.181 -0.617 -0.664 0.159 -0.509 RESID 594 (H): 0.173 -0.044 0.247 0.736 -0.694 -0.056 RESID 595 (K): -1.119 -0.127 -0.423 -1.423 -1.090 -0.021 RESID 596 (R): 0.766 -0.064 -0.260 0.430 -0.223 -0.283 RESID 597 (K): 0.236 -0.162 -0.212 0.742 0.227 0.307 RESID 598 (E): -1.609 -0.090 0.323 0.110 0.817 -0.336 RESID 599 (L): -0.621 0.114 0.511 0.393 0.639 -0.525 RESID 600 (E): 2.167 0.116 -0.689 0.036 0.710 0.778 RESID 601 (Q): -1.634 -0.147 -0.279 0.357 -0.130 0.058 RESID 602 (V): -2.652 -0.119 0.527 0.470 1.205 -0.474 RESID 603 (C): -0.496 -0.312 -0.006 3.146 0.269 -0.010 RESID 604 (N): -1.373 0.070 ----- -0.167 -0.897 0.251 RESID 605 (P): ----- 0.016 0.630 0.230 0.105 ----- RESID 606 (I): 1.707 -0.279 -0.872 -0.227 1.131 -0.592 RESID 607 (I): -6.508 0.213 -1.114 -2.270 0.583 -0.799 RESID 608 (S): 0.159 -0.045 -0.429 -0.550 0.478 -0.410 RESID 609 (G): 1.057 ----- -0.412 0.422 ----- 0.164 DATA CS_STAT_INFO N RMS: 2.024 ppm Count: 71 Average Difference: 0.416 +/- 1.995 ppm DATA CS_STAT_INFO HA RMS: 0.175 ppm Count: 75 Average Difference: 0.053 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 71 Average Difference: 0.010 +/- 0.831 ppm DATA CS_STAT_INFO CA RMS: 0.820 ppm Count: 72 Average Difference: -0.071 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.585 ppm Count: 69 Average Difference: -0.127 +/- 0.575 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 71 Average Difference: 0.064 +/- 0.391 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 126.591 0.749 RESID 538 (A): HA 4.107 4.107 3.931 0.176 RESID 538 (A): C 179.658 179.658 178.326 1.332 RESID 538 (A): CA 54.791 54.791 55.010 -0.219 RESID 538 (A): CB 18.607 18.607 18.859 -0.252 RESID 538 (A): H 8.781 8.781 8.288 0.493 RESID 539 (K): N 120.439 120.439 118.439 2.000 RESID 539 (K): HA 3.265 3.265 3.347 -0.082 RESID 539 (K): C 177.428 177.428 177.892 -0.464 RESID 539 (K): CA 59.741 59.741 58.529 1.212 RESID 539 (K): CB 32.242 32.242 31.198 1.044 RESID 539 (K): H 8.006 8.006 7.807 0.199 RESID 540 (N): N 117.109 117.109 116.448 0.661 RESID 540 (N): HA 4.381 4.381 4.423 -0.042 RESID 540 (N): C 177.598 177.598 177.743 -0.145 RESID 540 (N): CA 55.758 55.758 56.101 -0.343 RESID 540 (N): CB 38.286 38.286 37.679 0.607 RESID 540 (N): H 7.789 7.789 8.119 -0.330 RESID 541 (A): N 122.489 122.489 123.302 -0.813 RESID 541 (A): HA 4.104 4.104 4.191 -0.087 RESID 541 (A): C 180.393 180.393 179.965 0.428 RESID 541 (A): CA 55.036 55.036 54.969 0.067 RESID 541 (A): CB 18.155 18.155 18.451 -0.296 RESID 541 (A): H 8.209 8.209 8.441 -0.232 RESID 542 (L): N 120.603 120.603 120.398 0.205 RESID 542 (L): HA 4.193 4.193 4.111 0.082 RESID 542 (L): C 177.015 177.015 178.760 -1.745 RESID 542 (L): CA 57.955 57.955 58.190 -0.235 RESID 542 (L): CB 41.223 41.223 41.174 0.049 RESID 542 (L): H 7.775 7.775 8.482 -0.707 RESID 543 (E): N 119.550 119.550 120.033 -0.483 RESID 543 (E): HA 3.555 3.555 4.132 -0.577 RESID 543 (E): C 177.949 177.949 179.010 -1.061 RESID 543 (E): CA 60.312 60.312 60.079 0.233 RESID 543 (E): CB 30.425 30.425 29.750 0.675 RESID 543 (E): H 8.418 8.418 8.792 -0.374 RESID 544 (S): N 112.181 112.181 115.615 -3.434 RESID 544 (S): HA 4.192 4.192 4.172 0.020 RESID 544 (S): C 176.285 176.285 176.815 -0.530 RESID 544 (S): CA 61.890 61.890 61.527 0.363 RESID 544 (S): CB 63.000 63.000 63.142 -0.142 RESID 544 (S): H 8.313 8.313 8.200 0.113 RESID 545 (Y): N 122.309 122.309 122.810 -0.501 RESID 545 (Y): HA 4.389 4.389 4.165 0.224 RESID 545 (Y): C 177.193 177.193 177.046 0.147 RESID 545 (Y): CA 61.342 61.342 61.526 -0.184 RESID 545 (Y): CB 38.887 38.887 38.431 0.456 RESID 545 (Y): H 7.811 7.811 8.186 -0.375 RESID 546 (A): N 120.404 120.404 122.198 -1.794 RESID 546 (A): HA 3.789 3.789 4.177 -0.388 RESID 546 (A): C 179.480 179.480 179.734 -0.254 RESID 546 (A): CA 55.688 55.688 54.878 0.810 RESID 546 (A): CB 17.626 17.626 18.215 -0.590 RESID 546 (A): H 8.456 8.456 8.322 0.134 RESID 547 (F): N 116.158 116.158 118.161 -2.003 RESID 547 (F): HA 4.145 4.145 4.113 0.032 RESID 547 (F): C 179.133 179.133 177.984 1.149 RESID 547 (F): CA 61.413 61.413 62.715 -1.302 RESID 547 (F): CB 38.280 38.280 38.705 -0.425 RESID 547 (F): H 8.430 8.430 9.005 -0.575 RESID 548 (N): N 120.231 120.231 118.571 1.660 RESID 548 (N): HA 4.419 4.419 4.461 -0.042 RESID 548 (N): C 178.326 178.326 177.905 0.421 RESID 548 (N): CA 55.952 55.952 56.668 -0.716 RESID 548 (N): CB 37.954 37.954 38.569 -0.615 RESID 548 (N): H 8.654 8.654 8.356 0.298 RESID 549 (M): N 121.990 121.990 118.385 3.605 RESID 549 (M): HA 4.278 4.278 4.199 0.079 RESID 549 (M): C 176.929 176.929 178.152 -1.223 RESID 549 (M): CA 57.182 57.182 57.789 -0.607 RESID 549 (M): CB 32.998 32.998 31.798 1.200 RESID 549 (M): H 8.331 8.331 8.236 0.095 RESID 550 (K): N 119.946 119.946 120.327 -0.381 RESID 550 (K): HA 3.715 3.715 3.887 -0.172 RESID 550 (K): C 177.879 177.879 178.892 -1.013 RESID 550 (K): CA 59.971 59.971 59.986 -0.014 RESID 550 (K): CB 32.810 32.810 32.163 0.647 RESID 550 (K): H 7.731 7.731 8.241 -0.510 RESID 551 (S): N 111.477 111.477 114.884 -3.407 RESID 551 (S): HA 4.093 4.093 4.238 -0.145 RESID 551 (S): C 177.031 177.031 175.977 1.054 RESID 551 (S): CA 61.173 61.173 61.065 0.108 RESID 551 (S): CB 63.007 63.007 63.087 -0.081 RESID 551 (S): H 7.766 7.766 8.236 -0.470 RESID 552 (A): N 123.689 123.689 122.306 1.383 RESID 552 (A): HA 4.083 4.083 4.141 -0.058 RESID 552 (A): C 180.384 180.384 180.338 0.046 RESID 552 (A): CA 55.288 55.288 54.675 0.613 RESID 552 (A): CB 18.165 18.165 18.817 -0.652 RESID 552 (A): H 8.089 8.089 7.710 0.379 RESID 553 (V): N 109.294 109.294 114.403 -5.109 RESID 553 (V): HA 4.016 4.016 3.852 0.164 RESID 553 (V): C 176.352 176.352 177.745 -1.393 RESID 553 (V): CA 63.758 63.758 65.289 -1.531 RESID 553 (V): CB 31.652 31.652 31.717 -0.065 RESID 553 (V): H 7.560 7.560 7.623 -0.063 RESID 554 (E): N 118.414 118.414 118.168 0.246 RESID 554 (E): HA 4.215 4.215 4.331 -0.116 RESID 554 (E): C 176.794 176.794 176.094 0.700 RESID 554 (E): CA 56.744 56.744 56.162 0.582 RESID 554 (E): CB 30.159 30.159 29.236 0.923 RESID 554 (E): H 7.389 7.389 7.858 -0.469 RESID 555 (D): N 120.735 120.735 120.890 -0.155 RESID 555 (D): HA 4.367 4.367 4.525 -0.158 RESID 555 (D): C 178.171 178.171 177.044 1.127 RESID 555 (D): CA 55.867 55.867 54.307 1.560 RESID 555 (D): CB 42.874 42.874 42.328 0.546 RESID 555 (D): H 7.224 7.224 7.292 -0.068 RESID 556 (E): N 126.927 126.927 123.605 3.322 RESID 556 (E): HA 3.981 3.981 4.200 -0.219 RESID 556 (E): C 178.691 178.691 177.280 1.411 RESID 556 (E): CA 59.144 59.144 57.403 1.741 RESID 556 (E): CB 29.550 29.550 29.309 0.240 RESID 556 (E): H 9.007 9.007 8.796 0.211 RESID 557 (G): N 108.255 108.255 105.651 2.604 RESID 557 (G): C 175.344 175.344 174.555 0.789 RESID 557 (G): CA 46.408 46.408 45.250 1.158 RESID 557 (G): H 9.031 9.031 8.448 0.583 RESID 558 (L): N 119.463 119.463 120.536 -1.073 RESID 558 (L): HA 4.346 4.346 4.445 -0.099 RESID 558 (L): C 177.893 177.893 175.724 2.169 RESID 558 (L): CA 54.920 54.920 53.840 1.080 RESID 558 (L): CB 42.386 42.386 42.717 -0.331 RESID 558 (L): H 7.606 7.606 7.510 0.096 RESID 559 (K): N 120.994 120.994 119.690 1.304 RESID 559 (K): HA 4.072 4.072 4.165 -0.093 RESID 559 (K): C 177.830 177.830 177.284 0.546 RESID 559 (K): CA 58.477 58.477 57.606 0.871 RESID 559 (K): CB 32.359 32.359 31.997 0.362 RESID 559 (K): H 7.572 7.572 7.467 0.105 RESID 560 (G): N 111.895 111.895 115.081 -3.186 RESID 560 (G): C 174.451 174.451 175.251 -0.800 RESID 560 (G): CA 45.586 45.586 45.750 -0.164 RESID 560 (G): H 8.770 8.770 8.682 0.088 RESID 561 (K): N 118.925 118.925 120.707 -1.782 RESID 561 (K): HA 4.336 4.336 4.301 0.035 RESID 561 (K): C 175.860 175.860 177.258 -1.398 RESID 561 (K): CA 56.866 56.866 57.483 -0.617 RESID 561 (K): CB 34.201 34.201 33.312 0.889 RESID 561 (K): H 8.116 8.116 7.788 0.328 RESID 562 (I): N 116.463 116.463 120.242 -3.779 RESID 562 (I): HA 4.498 4.498 4.212 0.286 RESID 562 (I): C 174.838 174.838 174.229 0.609 RESID 562 (I): CA 59.388 59.388 60.303 -0.916 RESID 562 (I): CB 40.669 40.669 40.253 0.416 RESID 562 (I): H 7.430 7.430 7.550 -0.120 RESID 563 (S): N 124.501 124.501 121.785 2.716 RESID 563 (S): HA 4.404 4.404 4.622 -0.218 RESID 563 (S): C 174.870 174.870 175.427 -0.557 RESID 563 (S): CA 57.432 57.432 57.369 0.063 RESID 563 (S): CB 64.793 64.793 64.014 0.778 RESID 563 (S): H 9.375 9.375 8.567 0.808 RESID 564 (E): N 122.048 122.048 124.808 -2.760 RESID 564 (E): HA 3.900 3.900 3.890 0.010 RESID 564 (E): C 179.396 179.396 178.322 1.074 RESID 564 (E): CA 59.714 59.714 59.785 -0.071 RESID 564 (E): CB 29.218 29.218 29.107 0.111 RESID 564 (E): H 8.970 8.970 9.016 -0.046 RESID 565 (A): N 120.829 120.829 122.025 -1.196 RESID 565 (A): HA 4.046 4.046 4.045 0.001 RESID 565 (A): C 180.524 180.524 179.731 0.793 RESID 565 (A): CA 55.038 55.038 55.148 -0.110 RESID 565 (A): CB 18.463 18.463 17.732 0.731 RESID 565 (A): H 8.465 8.465 8.510 -0.045 RESID 566 (D): N 121.111 121.111 119.077 2.034 RESID 566 (D): HA 4.439 4.439 4.338 0.101 RESID 566 (D): C 177.738 177.738 178.552 -0.814 RESID 566 (D): CA 57.306 57.306 57.585 -0.279 RESID 566 (D): CB 39.955 39.955 40.529 -0.574 RESID 566 (D): H 7.835 7.835 7.787 0.048 RESID 567 (K): N 121.278 121.278 121.342 -0.064 RESID 567 (K): HA 3.593 3.593 3.857 -0.264 RESID 567 (K): C 177.700 177.700 178.896 -1.196 RESID 567 (K): CA 60.553 60.553 59.809 0.745 RESID 567 (K): CB 32.596 32.596 32.411 0.185 RESID 567 (K): H 8.379 8.379 8.108 0.271 RESID 568 (K): N 117.531 117.531 118.392 -0.861 RESID 568 (K): HA 3.839 3.839 3.974 -0.135 RESID 568 (K): C 177.391 177.391 178.862 -1.471 RESID 568 (K): CA 59.407 59.407 59.755 -0.348 RESID 568 (K): CB 32.481 32.481 32.528 -0.047 RESID 568 (K): H 7.846 7.846 8.466 -0.620 RESID 569 (K): N 118.376 118.376 119.896 -1.520 RESID 569 (K): HA 3.999 3.999 4.027 -0.028 RESID 569 (K): C 180.064 180.064 178.996 1.068 RESID 569 (K): CA 59.953 59.953 59.331 0.622 RESID 569 (K): CB 32.854 32.854 32.162 0.692 RESID 569 (K): H 7.647 7.647 8.088 -0.441 RESID 570 (V): N 118.353 118.353 120.863 -2.510 RESID 570 (V): HA 3.474 3.474 3.747 -0.273 RESID 570 (V): C 178.019 178.019 177.433 0.586 RESID 570 (V): CA 66.952 66.952 65.935 1.017 RESID 570 (V): CB 32.533 32.533 32.112 0.421 RESID 570 (V): H 7.638 7.638 7.898 -0.260 RESID 571 (L): N 120.671 120.671 121.253 -0.582 RESID 571 (L): HA 3.790 3.790 3.842 -0.052 RESID 571 (L): C 180.444 180.444 179.046 1.398 RESID 571 (L): CA 58.913 58.913 58.671 0.242 RESID 571 (L): CB 41.208 41.208 41.367 -0.160 RESID 571 (L): H 8.693 8.693 8.173 0.520 RESID 572 (D): N 120.071 120.071 119.181 0.890 RESID 572 (D): HA 4.319 4.319 4.280 0.039 RESID 572 (D): C 179.345 179.345 178.460 0.885 RESID 572 (D): CA 57.283 57.283 57.913 -0.630 RESID 572 (D): CB 39.676 39.676 40.910 -1.234 RESID 572 (D): H 9.265 9.265 8.478 0.787 RESID 573 (K): N 121.858 121.858 120.817 1.041 RESID 573 (K): HA 4.260 4.260 4.357 -0.097 RESID 573 (K): C 178.856 178.856 178.744 0.112 RESID 573 (K): CA 57.061 57.061 58.372 -1.311 RESID 573 (K): CB 30.986 30.986 31.901 -0.915 RESID 573 (K): H 7.674 7.674 8.003 -0.329 RESID 574 (C): N 117.635 117.635 118.746 -1.111 RESID 574 (C): HA 3.863 3.863 4.086 -0.223 RESID 574 (C): C 176.479 176.479 176.964 -0.485 RESID 574 (C): CA 65.570 65.570 64.389 1.181 RESID 574 (C): CB 26.680 26.680 26.986 -0.306 RESID 574 (C): H 8.818 8.818 8.771 0.047 RESID 575 (Q): N 118.089 118.089 119.315 -1.226 RESID 575 (Q): HA 3.959 3.959 4.003 -0.044 RESID 575 (Q): C 178.023 178.023 178.697 -0.674 RESID 575 (Q): CA 58.669 58.669 59.161 -0.492 RESID 575 (Q): CB 28.090 28.090 28.343 -0.253 RESID 575 (Q): H 8.203 8.203 8.371 -0.168 RESID 576 (E): N 121.535 121.535 120.561 0.974 RESID 576 (E): HA 3.992 3.992 4.034 -0.042 RESID 576 (E): C 179.586 179.586 179.223 0.363 RESID 576 (E): CA 59.889 59.889 59.493 0.396 RESID 576 (E): CB 30.013 30.013 29.579 0.434 RESID 576 (E): H 8.074 8.074 8.005 0.069 RESID 577 (V): N 120.038 120.038 120.096 -0.058 RESID 577 (V): HA 3.711 3.711 3.849 -0.138 RESID 577 (V): C 177.102 177.102 177.744 -0.642 RESID 577 (V): CA 67.120 67.120 65.723 1.397 RESID 577 (V): CB 31.532 31.532 31.877 -0.345 RESID 577 (V): H 8.144 8.144 8.066 0.078 RESID 578 (I): N 122.306 122.306 120.749 1.557 RESID 578 (I): HA 3.697 3.697 3.730 -0.033 RESID 578 (I): C 178.491 178.491 177.864 0.627 RESID 578 (I): CA 65.618 65.618 66.370 -0.752 RESID 578 (I): CB 37.687 37.687 37.706 -0.019 RESID 578 (I): H 8.504 8.504 8.537 -0.033 RESID 579 (S): N 115.928 115.928 115.559 0.369 RESID 579 (S): HA 4.265 4.265 4.211 0.054 RESID 579 (S): C 177.129 177.129 176.729 0.400 RESID 579 (S): CA 62.208 62.208 61.407 0.801 RESID 579 (S): CB 62.906 62.906 63.053 -0.147 RESID 579 (S): H 8.562 8.562 8.328 0.234 RESID 580 (W): N 124.917 124.917 123.988 0.929 RESID 580 (W): HA 4.041 4.041 4.393 -0.352 RESID 580 (W): C 179.278 179.278 177.698 1.580 RESID 580 (W): CA 62.505 62.505 61.123 1.382 RESID 580 (W): CB 28.518 28.518 29.502 -0.984 RESID 580 (W): H 8.406 8.406 8.256 0.150 RESID 581 (L): N 122.211 122.211 120.053 2.158 RESID 581 (L): HA 3.656 3.656 3.767 -0.111 RESID 581 (L): C 179.119 179.119 179.308 -0.189 RESID 581 (L): CA 58.434 58.434 58.093 0.341 RESID 581 (L): CB 42.539 42.539 41.787 0.752 RESID 581 (L): H 9.012 9.012 8.603 0.409 RESID 582 (D): N 117.724 117.724 117.713 0.011 RESID 582 (D): HA 4.278 4.278 4.392 -0.114 RESID 582 (D): C 177.154 177.154 176.954 0.200 RESID 582 (D): CA 56.794 56.794 56.615 0.179 RESID 582 (D): CB 41.189 41.189 41.174 0.015 RESID 582 (D): H 7.665 7.665 7.812 -0.147 RESID 583 (A): N 118.604 118.604 119.186 -0.582 RESID 583 (A): HA 4.288 4.288 4.236 0.052 RESID 583 (A): C 177.776 177.776 178.256 -0.480 RESID 583 (A): CA 52.353 52.353 53.345 -0.992 RESID 583 (A): CB 19.893 19.893 19.472 0.421 RESID 583 (A): H 7.129 7.129 6.969 0.160 RESID 584 (N): N 118.883 118.883 116.198 2.685 RESID 584 (N): HA 4.671 4.671 4.849 -0.178 RESID 584 (N): C 174.761 174.761 175.345 -0.584 RESID 584 (N): CA 52.848 52.848 52.170 0.678 RESID 584 (N): CB 37.968 37.968 38.370 -0.402 RESID 584 (N): H 7.284 7.284 7.955 -0.671 RESID 585 (T): N 112.258 112.258 114.265 -2.007 RESID 585 (T): HA 3.967 3.967 4.225 -0.258 RESID 585 (T): C 175.787 175.787 175.109 0.678 RESID 585 (T): CA 65.175 65.175 64.600 0.575 RESID 585 (T): CB 69.336 69.336 68.832 0.504 RESID 585 (T): H 7.615 7.615 8.050 -0.435 RESID 586 (L): N 120.550 120.550 119.032 1.518 RESID 586 (L): HA 4.543 4.543 4.520 0.023 RESID 586 (L): C 176.635 176.635 176.965 -0.330 RESID 586 (L): CA 53.961 53.961 53.543 0.418 RESID 586 (L): CB 41.072 41.072 40.457 0.615 RESID 586 (L): H 8.254 8.254 7.598 0.656 RESID 587 (A): N 123.048 123.048 122.147 0.901 RESID 587 (A): HA 4.076 4.076 4.082 -0.006 RESID 587 (A): C 176.356 176.356 177.332 -0.976 RESID 587 (A): CA 52.596 52.596 52.435 0.161 RESID 587 (A): CB 19.431 19.431 19.561 -0.129 RESID 587 (A): H 7.124 7.124 7.215 -0.091 RESID 588 (E): N 118.471 118.471 119.917 -1.446 RESID 588 (E): HA 4.360 4.360 4.371 -0.011 RESID 588 (E): C 177.945 177.945 178.508 -0.563 RESID 588 (E): CA 55.737 55.737 55.823 -0.086 RESID 588 (E): CB 31.199 31.199 30.552 0.647 RESID 588 (E): H 8.429 8.429 8.468 -0.039 RESID 589 (K): N 121.635 121.635 122.041 -0.406 RESID 589 (K): HA 4.150 4.150 4.190 -0.040 RESID 589 (K): C 178.445 178.445 177.764 0.681 RESID 589 (K): CA 60.707 60.707 60.176 0.531 RESID 589 (K): CB 32.790 32.790 31.683 1.107 RESID 589 (K): H 8.763 8.763 8.753 0.010 RESID 590 (D): N 116.537 116.537 117.125 -0.588 RESID 590 (D): HA 4.320 4.320 4.521 -0.201 RESID 590 (D): C 178.649 178.649 178.336 0.313 RESID 590 (D): CA 57.012 57.012 57.214 -0.202 RESID 590 (D): CB 40.089 40.089 39.825 0.264 RESID 590 (D): H 8.814 8.814 8.781 0.033 RESID 591 (E): N 119.611 119.611 120.944 -1.333 RESID 591 (E): HA 4.065 4.065 4.072 -0.007 RESID 591 (E): C 179.582 179.582 178.602 0.980 RESID 591 (E): CA 59.513 59.513 59.241 0.272 RESID 591 (E): CB 29.813 29.813 29.180 0.633 RESID 591 (E): H 7.785 7.785 7.794 -0.009 RESID 592 (F): N 117.509 117.509 118.201 -0.692 RESID 592 (F): HA 4.225 4.225 4.427 -0.202 RESID 592 (F): C 178.436 178.436 178.318 0.118 RESID 592 (F): CA 61.611 61.611 61.599 0.012 RESID 592 (F): CB 38.834 38.834 38.787 0.047 RESID 592 (F): H 7.443 7.443 7.584 -0.141 RESID 593 (E): N 118.501 118.501 119.457 -0.956 RESID 593 (E): HA 4.134 4.134 3.992 0.142 RESID 593 (E): C 178.855 178.855 179.171 -0.316 RESID 593 (E): CA 58.984 58.984 59.722 -0.738 RESID 593 (E): CB 29.067 29.067 29.063 0.004 RESID 593 (E): H 7.952 7.952 8.428 -0.476 RESID 594 (H): N 118.563 118.563 119.006 -0.443 RESID 594 (H): HA 4.213 4.213 4.302 -0.089 RESID 594 (H): C 177.856 177.856 177.391 0.465 RESID 594 (H): CA 59.268 59.268 59.611 -0.343 RESID 594 (H): CB 29.037 29.037 30.333 -1.296 RESID 594 (H): H 8.126 8.126 8.417 -0.291 RESID 595 (K): N 119.034 119.034 119.753 -0.719 RESID 595 (K): HA 3.694 3.694 3.937 -0.243 RESID 595 (K): C 178.057 178.057 178.686 -0.629 RESID 595 (K): CA 57.147 57.147 58.217 -1.070 RESID 595 (K): CB 30.777 30.777 31.820 -1.043 RESID 595 (K): H 7.733 7.733 7.823 -0.090 RESID 596 (R): N 120.071 120.071 119.513 0.558 RESID 596 (R): HA 3.648 3.648 3.712 -0.064 RESID 596 (R): C 177.921 177.921 178.153 -0.232 RESID 596 (R): CA 60.178 60.178 59.912 0.266 RESID 596 (R): CB 29.805 29.805 29.906 -0.101 RESID 596 (R): H 8.167 8.167 8.260 -0.093 RESID 597 (K): N 118.731 118.731 118.532 0.199 RESID 597 (K): HA 3.886 3.886 4.113 -0.227 RESID 597 (K): C 178.963 178.963 179.321 -0.358 RESID 597 (K): CA 59.237 59.237 58.233 1.004 RESID 597 (K): CB 31.899 31.899 31.413 0.486 RESID 597 (K): H 7.948 7.948 7.531 0.417 RESID 598 (E): N 118.881 118.881 120.221 -1.340 RESID 598 (E): HA 3.876 3.876 3.866 0.010 RESID 598 (E): C 179.408 179.408 179.039 0.369 RESID 598 (E): CA 59.385 59.385 59.122 0.263 RESID 598 (E): CB 30.403 30.403 29.442 0.962 RESID 598 (E): H 7.794 7.794 7.632 0.162 RESID 599 (L): N 119.904 119.904 120.565 -0.661 RESID 599 (L): HA 4.070 4.070 3.882 0.188 RESID 599 (L): C 178.814 178.814 178.563 0.251 RESID 599 (L): CA 57.996 57.996 57.741 0.255 RESID 599 (L): CB 42.020 42.020 41.424 0.596 RESID 599 (L): H 7.800 7.800 8.333 -0.533 RESID 600 (E): N 122.446 122.446 119.726 2.720 RESID 600 (E): HA 4.166 4.166 4.035 0.131 RESID 600 (E): C 178.550 178.550 179.418 -0.868 RESID 600 (E): CA 59.731 59.731 59.528 0.203 RESID 600 (E): CB 30.269 30.269 29.408 0.861 RESID 600 (E): H 8.948 8.948 8.360 0.588 RESID 601 (Q): N 116.068 116.068 117.651 -1.583 RESID 601 (Q): HA 3.951 3.951 4.050 -0.099 RESID 601 (Q): C 178.277 178.277 178.347 -0.070 RESID 601 (Q): CA 58.526 58.526 58.349 0.177 RESID 601 (Q): CB 28.622 28.622 28.332 0.289 RESID 601 (Q): H 8.109 8.109 7.867 0.242 RESID 602 (V): N 116.121 116.121 119.325 -3.204 RESID 602 (V): HA 3.805 3.805 3.919 -0.114 RESID 602 (V): C 177.423 177.423 177.169 0.254 RESID 602 (V): CA 65.105 65.105 64.229 0.876 RESID 602 (V): CB 33.177 33.177 32.079 1.098 RESID 602 (V): H 7.171 7.171 7.653 -0.482 RESID 603 (C): N 114.504 114.504 114.796 -0.292 RESID 603 (C): HA 3.998 3.998 4.298 -0.300 RESID 603 (C): C 176.503 176.503 176.584 -0.081 RESID 603 (C): CA 63.325 63.325 60.042 3.283 RESID 603 (C): CB 28.665 28.665 28.367 0.298 RESID 603 (C): H 8.138 8.138 8.122 0.016 RESID 604 (N): N 119.915 119.915 121.633 -1.718 RESID 604 (N): HA 4.574 4.574 4.512 0.062 RESID 604 (N): CA 57.815 57.815 57.507 0.308 RESID 604 (N): CB 35.815 35.815 36.416 -0.601 RESID 604 (N): H 9.045 9.045 8.875 0.170 RESID 605 (P): HA 4.271 4.271 4.283 -0.012 RESID 605 (P): C 177.471 177.471 177.010 0.461 RESID 605 (P): CA 65.670 65.670 65.443 0.227 RESID 605 (P): CB 31.588 31.588 31.488 0.100 RESID 606 (I): N 115.752 115.752 114.484 1.268 RESID 606 (I): HA 3.818 3.818 4.073 -0.255 RESID 606 (I): C 177.032 177.032 177.946 -0.914 RESID 606 (I): CA 63.318 63.318 63.691 -0.373 RESID 606 (I): CB 39.624 39.624 38.416 1.208 RESID 606 (I): H 6.851 6.851 7.418 -0.567 RESID 607 (I): N 116.042 116.042 122.616 -6.574 RESID 607 (I): HA 4.006 4.006 3.782 0.224 RESID 607 (I): C 177.236 177.236 178.411 -1.175 RESID 607 (I): CA 61.726 61.726 64.078 -2.352 RESID 607 (I): CB 38.302 38.302 37.746 0.556 RESID 607 (I): H 8.032 8.032 8.744 -0.712 RESID 608 (S): N 115.855 115.855 116.389 -0.534 RESID 608 (S): HA 4.277 4.277 4.307 -0.030 RESID 608 (S): C 175.111 175.111 175.960 -0.849 RESID 608 (S): CA 60.134 60.134 61.190 -1.056 RESID 608 (S): CB 63.480 63.480 62.784 0.696 RESID 608 (S): H 8.001 8.001 8.616 -0.615 RESID 609 (G): N 109.991 109.991 109.340 0.651 RESID 609 (G): C 173.508 173.508 173.951 -0.443 RESID 609 (G): CA 45.315 45.315 44.928 0.387 RESID 609 (G): H 7.924 7.924 7.680 0.244 N HA C CA CB H RESID 539 (K): 2.000 -0.082 -0.464 1.212 1.044 0.199 RESID 540 (N): 0.661 -0.042 -0.145 -0.343 0.607 -0.330 RESID 541 (A): -0.813 -0.087 0.428 0.067 -0.296 -0.232 RESID 542 (L): 0.205 0.082 -1.745 -0.235 0.049 -0.707 RESID 543 (E): -0.483 -0.577 -1.061 0.233 0.675 -0.374 RESID 544 (S): -3.434 0.020 -0.530 0.363 -0.142 0.113 RESID 545 (Y): -0.501 0.224 0.147 -0.184 0.456 -0.375 RESID 546 (A): -1.794 -0.388 -0.254 0.810 -0.590 0.134 RESID 547 (F): -2.003 0.032 1.149 -1.302 -0.425 -0.575 RESID 548 (N): 1.660 -0.042 0.421 -0.716 -0.615 0.298 RESID 549 (M): 3.605 0.079 -1.223 -0.607 1.200 0.095 RESID 550 (K): -0.381 -0.172 -1.013 -0.014 0.647 -0.510 RESID 551 (S): -3.407 -0.145 1.054 0.108 -0.081 -0.470 RESID 552 (A): 1.383 -0.058 0.046 0.613 -0.652 0.379 RESID 553 (V): -5.109 0.164 -1.393 -1.531 -0.065 -0.063 RESID 554 (E): 0.246 -0.116 0.700 0.582 0.923 -0.469 RESID 555 (D): -0.155 -0.158 1.127 1.560 0.546 -0.068 RESID 556 (E): 3.322 -0.219 1.411 1.741 0.240 0.211 RESID 557 (G): 2.604 ----- 0.789 1.158 ----- 0.583 RESID 558 (L): -1.073 -0.099 2.169 1.080 -0.331 0.096 RESID 559 (K): 1.304 -0.093 0.546 0.871 0.362 0.105 RESID 560 (G): -3.186 ----- -0.800 -0.164 ----- 0.088 RESID 561 (K): -1.782 0.035 -1.398 -0.617 0.889 0.328 RESID 562 (I): -3.779 0.286 0.609 -0.916 0.416 -0.120 RESID 563 (S): 2.716 -0.218 -0.557 0.063 0.778 0.808 RESID 564 (E): -2.760 0.010 1.074 -0.071 0.111 -0.046 RESID 565 (A): -1.196 0.001 0.793 -0.110 0.731 -0.045 RESID 566 (D): 2.034 0.101 -0.814 -0.279 -0.574 0.048 RESID 567 (K): -0.064 -0.264 -1.196 0.745 0.185 0.271 RESID 568 (K): -0.861 -0.135 -1.471 -0.348 -0.047 -0.620 RESID 569 (K): -1.520 -0.028 1.068 0.622 0.692 -0.441 RESID 570 (V): -2.510 -0.273 0.586 1.017 0.421 -0.260 RESID 571 (L): -0.582 -0.052 1.398 0.242 -0.160 0.520 RESID 572 (D): 0.890 0.039 0.885 -0.630 -1.234 0.787 RESID 573 (K): 1.041 -0.097 0.112 -1.311 -0.915 -0.329 RESID 574 (C): -1.111 -0.223 -0.485 1.181 -0.306 0.047 RESID 575 (Q): -1.226 -0.044 -0.674 -0.492 -0.253 -0.168 RESID 576 (E): 0.974 -0.042 0.363 0.396 0.434 0.069 RESID 577 (V): -0.058 -0.138 -0.642 1.397 -0.345 0.078 RESID 578 (I): 1.557 -0.033 0.627 -0.752 -0.019 -0.033 RESID 579 (S): 0.369 0.054 0.400 0.801 -0.147 0.234 RESID 580 (W): 0.929 -0.352 1.580 1.382 -0.984 0.150 RESID 581 (L): 2.158 -0.111 -0.189 0.341 0.752 0.409 RESID 582 (D): 0.011 -0.114 0.200 0.179 0.015 -0.147 RESID 583 (A): -0.582 0.052 -0.480 -0.992 0.421 0.160 RESID 584 (N): 2.685 -0.178 -0.584 0.678 -0.402 -0.671 RESID 585 (T): -2.007 -0.258 0.678 0.575 0.504 -0.435 RESID 586 (L): 1.518 0.023 -0.330 0.418 0.615 0.656 RESID 587 (A): 0.901 -0.006 -0.976 0.161 -0.129 -0.091 RESID 588 (E): -1.446 -0.011 -0.563 -0.086 0.647 -0.039 RESID 589 (K): -0.406 -0.040 0.681 0.531 1.107 0.010 RESID 590 (D): -0.588 -0.201 0.313 -0.202 0.264 0.033 RESID 591 (E): -1.333 -0.007 0.980 0.272 0.633 -0.009 RESID 592 (F): -0.692 -0.202 0.118 0.012 0.047 -0.141 RESID 593 (E): -0.956 0.142 -0.316 -0.738 0.004 -0.476 RESID 594 (H): -0.443 -0.089 0.465 -0.343 -1.296 -0.291 RESID 595 (K): -0.719 -0.243 -0.629 -1.070 -1.043 -0.090 RESID 596 (R): 0.558 -0.064 -0.232 0.266 -0.101 -0.093 RESID 597 (K): 0.199 -0.227 -0.358 1.004 0.486 0.417 RESID 598 (E): -1.340 0.010 0.369 0.263 0.962 0.162 RESID 599 (L): -0.661 0.188 0.251 0.255 0.596 -0.533 RESID 600 (E): 2.720 0.131 -0.868 0.203 0.861 0.588 RESID 601 (Q): -1.583 -0.099 -0.070 0.177 0.289 0.242 RESID 602 (V): -3.204 -0.114 0.254 0.876 1.098 -0.482 RESID 603 (C): -0.292 -0.300 -0.081 3.283 0.298 0.016 RESID 604 (N): -1.718 0.062 ----- 0.308 -0.601 0.170 RESID 605 (P): ----- -0.012 0.461 0.227 0.100 ----- RESID 606 (I): 1.268 -0.255 -0.914 -0.373 1.208 -0.567 RESID 607 (I): -6.574 0.224 -1.175 -2.352 0.556 -0.712 RESID 608 (S): -0.534 -0.030 -0.849 -1.056 0.696 -0.615 RESID 609 (G): 0.651 ----- -0.443 0.387 ----- 0.244 DATA CS_STAT_INFO N RMS: 1.934 ppm Count: 71 Average Difference: 0.337 +/- 1.918 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 75 Average Difference: 0.066 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 71 Average Difference: -0.009 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.863 ppm Count: 72 Average Difference: -0.147 +/- 0.857 ppm DATA CS_STAT_INFO CB RMS: 0.621 ppm Count: 69 Average Difference: -0.168 +/- 0.603 ppm DATA CS_STAT_INFO HN RMS: 0.368 ppm Count: 71 Average Difference: 0.034 +/- 0.369 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 130.776 -3.436 RESID 538 (A): HA 4.107 4.107 4.073 0.034 RESID 538 (A): C 179.658 179.658 178.481 1.177 RESID 538 (A): CA 54.791 54.791 54.294 0.497 RESID 538 (A): CB 18.607 18.607 18.892 -0.285 RESID 538 (A): H 8.781 8.781 8.731 0.050 RESID 539 (K): N 120.439 120.439 117.788 2.651 RESID 539 (K): HA 3.265 3.265 3.363 -0.098 RESID 539 (K): C 177.428 177.428 177.968 -0.540 RESID 539 (K): CA 59.741 59.741 58.715 1.026 RESID 539 (K): CB 32.242 32.242 31.742 0.499 RESID 539 (K): H 8.006 8.006 7.200 0.806 RESID 540 (N): N 117.109 117.109 118.130 -1.021 RESID 540 (N): HA 4.381 4.381 4.350 0.031 RESID 540 (N): C 177.598 177.598 177.586 0.012 RESID 540 (N): CA 55.758 55.758 56.077 -0.319 RESID 540 (N): CB 38.286 38.286 37.763 0.523 RESID 540 (N): H 7.789 7.789 7.454 0.335 RESID 541 (A): N 122.489 122.489 123.530 -1.041 RESID 541 (A): HA 4.104 4.104 4.145 -0.041 RESID 541 (A): C 180.393 180.393 179.888 0.505 RESID 541 (A): CA 55.036 55.036 55.173 -0.137 RESID 541 (A): CB 18.155 18.155 18.409 -0.254 RESID 541 (A): H 8.209 8.209 8.315 -0.106 RESID 542 (L): N 120.603 120.603 119.940 0.663 RESID 542 (L): HA 4.193 4.193 4.065 0.128 RESID 542 (L): C 177.015 177.015 179.107 -2.092 RESID 542 (L): CA 57.955 57.955 58.234 -0.279 RESID 542 (L): CB 41.223 41.223 40.896 0.327 RESID 542 (L): H 7.775 7.775 8.453 -0.678 RESID 543 (E): N 119.550 119.550 119.684 -0.134 RESID 543 (E): HA 3.555 3.555 4.134 -0.579 RESID 543 (E): C 177.949 177.949 179.176 -1.227 RESID 543 (E): CA 60.312 60.312 60.138 0.174 RESID 543 (E): CB 30.425 30.425 29.860 0.565 RESID 543 (E): H 8.418 8.418 8.841 -0.423 RESID 544 (S): N 112.181 112.181 116.740 -4.559 RESID 544 (S): HA 4.192 4.192 4.219 -0.027 RESID 544 (S): C 176.285 176.285 176.677 -0.392 RESID 544 (S): CA 61.890 61.890 62.340 -0.450 RESID 544 (S): CB 63.000 63.000 63.056 -0.056 RESID 544 (S): H 8.313 8.313 8.215 0.098 RESID 545 (Y): N 122.309 122.309 123.372 -1.063 RESID 545 (Y): HA 4.389 4.389 4.129 0.260 RESID 545 (Y): C 177.193 177.193 177.105 0.088 RESID 545 (Y): CA 61.342 61.342 61.482 -0.140 RESID 545 (Y): CB 38.887 38.887 38.316 0.571 RESID 545 (Y): H 7.811 7.811 8.488 -0.677 RESID 546 (A): N 120.404 120.404 122.162 -1.758 RESID 546 (A): HA 3.789 3.789 4.187 -0.398 RESID 546 (A): C 179.480 179.480 180.159 -0.679 RESID 546 (A): CA 55.688 55.688 54.880 0.808 RESID 546 (A): CB 17.626 17.626 18.190 -0.564 RESID 546 (A): H 8.456 8.456 8.673 -0.217 RESID 547 (F): N 116.158 116.158 119.102 -2.944 RESID 547 (F): HA 4.145 4.145 4.105 0.040 RESID 547 (F): C 179.133 179.133 177.828 1.305 RESID 547 (F): CA 61.413 61.413 62.660 -1.247 RESID 547 (F): CB 38.280 38.280 38.756 -0.476 RESID 547 (F): H 8.430 8.430 9.049 -0.619 RESID 548 (N): N 120.231 120.231 118.516 1.715 RESID 548 (N): HA 4.419 4.419 4.461 -0.042 RESID 548 (N): C 178.326 178.326 177.969 0.357 RESID 548 (N): CA 55.952 55.952 56.338 -0.386 RESID 548 (N): CB 37.954 37.954 38.097 -0.143 RESID 548 (N): H 8.654 8.654 8.724 -0.070 RESID 549 (M): N 121.990 121.990 118.640 3.350 RESID 549 (M): HA 4.278 4.278 4.211 0.067 RESID 549 (M): C 176.929 176.929 178.247 -1.318 RESID 549 (M): CA 57.182 57.182 57.785 -0.603 RESID 549 (M): CB 32.998 32.998 31.807 1.191 RESID 549 (M): H 8.331 8.331 8.372 -0.041 RESID 550 (K): N 119.946 119.946 120.929 -0.983 RESID 550 (K): HA 3.715 3.715 3.877 -0.162 RESID 550 (K): C 177.879 177.879 179.028 -1.149 RESID 550 (K): CA 59.971 59.971 60.180 -0.209 RESID 550 (K): CB 32.810 32.810 32.148 0.662 RESID 550 (K): H 7.731 7.731 8.474 -0.743 RESID 551 (S): N 111.477 111.477 114.998 -3.521 RESID 551 (S): HA 4.093 4.093 4.227 -0.134 RESID 551 (S): C 177.031 177.031 176.041 0.990 RESID 551 (S): CA 61.173 61.173 60.781 0.392 RESID 551 (S): CB 63.007 63.007 62.937 0.070 RESID 551 (S): H 7.766 7.766 8.394 -0.628 RESID 552 (A): N 123.689 123.689 122.029 1.660 RESID 552 (A): HA 4.083 4.083 4.153 -0.070 RESID 552 (A): C 180.384 180.384 180.274 0.110 RESID 552 (A): CA 55.288 55.288 54.624 0.664 RESID 552 (A): CB 18.165 18.165 18.798 -0.633 RESID 552 (A): H 8.089 8.089 7.808 0.281 RESID 553 (V): N 109.294 109.294 114.490 -5.196 RESID 553 (V): HA 4.016 4.016 3.851 0.165 RESID 553 (V): C 176.352 176.352 177.699 -1.347 RESID 553 (V): CA 63.758 63.758 65.273 -1.515 RESID 553 (V): CB 31.652 31.652 31.740 -0.088 RESID 553 (V): H 7.560 7.560 7.817 -0.257 RESID 554 (E): N 118.414 118.414 117.736 0.678 RESID 554 (E): HA 4.215 4.215 4.332 -0.117 RESID 554 (E): C 176.794 176.794 176.111 0.683 RESID 554 (E): CA 56.744 56.744 56.191 0.553 RESID 554 (E): CB 30.159 30.159 29.269 0.890 RESID 554 (E): H 7.389 7.389 7.897 -0.508 RESID 555 (D): N 120.735 120.735 120.849 -0.114 RESID 555 (D): HA 4.367 4.367 4.541 -0.174 RESID 555 (D): C 178.171 178.171 176.940 1.231 RESID 555 (D): CA 55.867 55.867 54.681 1.186 RESID 555 (D): CB 42.874 42.874 42.310 0.564 RESID 555 (D): H 7.224 7.224 7.291 -0.067 RESID 556 (E): N 126.927 126.927 124.409 2.518 RESID 556 (E): HA 3.981 3.981 4.105 -0.124 RESID 556 (E): C 178.691 178.691 176.961 1.730 RESID 556 (E): CA 59.144 59.144 57.729 1.415 RESID 556 (E): CB 29.550 29.550 29.049 0.501 RESID 556 (E): H 9.007 9.007 8.683 0.324 RESID 557 (G): N 108.255 108.255 106.478 1.777 RESID 557 (G): C 175.344 175.344 175.246 0.098 RESID 557 (G): CA 46.408 46.408 45.196 1.212 RESID 557 (G): H 9.031 9.031 8.509 0.522 RESID 558 (L): N 119.463 119.463 121.436 -1.973 RESID 558 (L): HA 4.346 4.346 4.419 -0.073 RESID 558 (L): C 177.893 177.893 175.980 1.913 RESID 558 (L): CA 54.920 54.920 54.378 0.542 RESID 558 (L): CB 42.386 42.386 42.498 -0.112 RESID 558 (L): H 7.606 7.606 7.675 -0.069 RESID 559 (K): N 120.994 120.994 118.981 2.013 RESID 559 (K): HA 4.072 4.072 4.124 -0.052 RESID 559 (K): C 177.830 177.830 177.141 0.689 RESID 559 (K): CA 58.477 58.477 57.489 0.988 RESID 559 (K): CB 32.359 32.359 32.286 0.073 RESID 559 (K): H 7.572 7.572 7.453 0.119 RESID 560 (G): N 111.895 111.895 115.097 -3.202 RESID 560 (G): C 174.451 174.451 175.399 -0.948 RESID 560 (G): CA 45.586 45.586 45.614 -0.028 RESID 560 (G): H 8.770 8.770 8.663 0.107 RESID 561 (K): N 118.925 118.925 121.143 -2.218 RESID 561 (K): HA 4.336 4.336 4.237 0.099 RESID 561 (K): C 175.860 175.860 177.048 -1.188 RESID 561 (K): CA 56.866 56.866 57.614 -0.748 RESID 561 (K): CB 34.201 34.201 33.057 1.144 RESID 561 (K): H 8.116 8.116 7.754 0.362 RESID 562 (I): N 116.463 116.463 120.013 -3.550 RESID 562 (I): HA 4.498 4.498 4.212 0.286 RESID 562 (I): C 174.838 174.838 174.232 0.606 RESID 562 (I): CA 59.388 59.388 60.261 -0.873 RESID 562 (I): CB 40.669 40.669 40.192 0.477 RESID 562 (I): H 7.430 7.430 7.401 0.029 RESID 563 (S): N 124.501 124.501 122.135 2.366 RESID 563 (S): HA 4.404 4.404 4.588 -0.184 RESID 563 (S): C 174.870 174.870 175.168 -0.298 RESID 563 (S): CA 57.432 57.432 57.392 0.040 RESID 563 (S): CB 64.793 64.793 64.178 0.615 RESID 563 (S): H 9.375 9.375 8.704 0.671 RESID 564 (E): N 122.048 122.048 125.078 -3.030 RESID 564 (E): HA 3.900 3.900 3.999 -0.099 RESID 564 (E): C 179.396 179.396 178.480 0.916 RESID 564 (E): CA 59.714 59.714 59.637 0.077 RESID 564 (E): CB 29.218 29.218 28.770 0.448 RESID 564 (E): H 8.970 8.970 8.965 0.005 RESID 565 (A): N 120.829 120.829 121.540 -0.711 RESID 565 (A): HA 4.046 4.046 4.049 -0.003 RESID 565 (A): C 180.524 180.524 179.804 0.720 RESID 565 (A): CA 55.038 55.038 55.138 -0.100 RESID 565 (A): CB 18.463 18.463 17.764 0.699 RESID 565 (A): H 8.465 8.465 8.473 -0.008 RESID 566 (D): N 121.111 121.111 119.082 2.029 RESID 566 (D): HA 4.439 4.439 4.331 0.108 RESID 566 (D): C 177.738 177.738 178.538 -0.800 RESID 566 (D): CA 57.306 57.306 57.668 -0.362 RESID 566 (D): CB 39.955 39.955 40.503 -0.548 RESID 566 (D): H 7.835 7.835 7.737 0.098 RESID 567 (K): N 121.278 121.278 121.293 -0.015 RESID 567 (K): HA 3.593 3.593 3.859 -0.266 RESID 567 (K): C 177.700 177.700 178.900 -1.200 RESID 567 (K): CA 60.553 60.553 59.869 0.684 RESID 567 (K): CB 32.596 32.596 32.410 0.186 RESID 567 (K): H 8.379 8.379 8.172 0.207 RESID 568 (K): N 117.531 117.531 118.440 -0.909 RESID 568 (K): HA 3.839 3.839 3.964 -0.125 RESID 568 (K): C 177.391 177.391 178.958 -1.567 RESID 568 (K): CA 59.407 59.407 59.878 -0.471 RESID 568 (K): CB 32.481 32.481 32.501 -0.020 RESID 568 (K): H 7.846 7.846 8.445 -0.599 RESID 569 (K): N 118.376 118.376 119.883 -1.507 RESID 569 (K): HA 3.999 3.999 4.036 -0.037 RESID 569 (K): C 180.064 180.064 178.939 1.125 RESID 569 (K): CA 59.953 59.953 59.329 0.624 RESID 569 (K): CB 32.854 32.854 32.235 0.619 RESID 569 (K): H 7.647 7.647 8.020 -0.373 RESID 570 (V): N 118.353 118.353 120.964 -2.611 RESID 570 (V): HA 3.474 3.474 3.744 -0.270 RESID 570 (V): C 178.019 178.019 177.402 0.617 RESID 570 (V): CA 66.952 66.952 65.899 1.053 RESID 570 (V): CB 32.533 32.533 32.096 0.437 RESID 570 (V): H 7.638 7.638 7.999 -0.361 RESID 571 (L): N 120.671 120.671 121.334 -0.663 RESID 571 (L): HA 3.790 3.790 3.823 -0.033 RESID 571 (L): C 180.444 180.444 178.995 1.449 RESID 571 (L): CA 58.913 58.913 58.780 0.133 RESID 571 (L): CB 41.208 41.208 41.355 -0.147 RESID 571 (L): H 8.693 8.693 8.273 0.420 RESID 572 (D): N 120.071 120.071 118.856 1.215 RESID 572 (D): HA 4.319 4.319 4.279 0.040 RESID 572 (D): C 179.345 179.345 178.511 0.834 RESID 572 (D): CA 57.283 57.283 57.757 -0.474 RESID 572 (D): CB 39.676 39.676 40.877 -1.201 RESID 572 (D): H 9.265 9.265 8.228 1.037 RESID 573 (K): N 121.858 121.858 120.415 1.443 RESID 573 (K): HA 4.260 4.260 4.118 0.142 RESID 573 (K): C 178.856 178.856 178.814 0.042 RESID 573 (K): CA 57.061 57.061 58.624 -1.563 RESID 573 (K): CB 30.986 30.986 31.788 -0.802 RESID 573 (K): H 7.674 7.674 8.032 -0.358 RESID 574 (C): N 117.635 117.635 118.384 -0.749 RESID 574 (C): HA 3.863 3.863 4.060 -0.197 RESID 574 (C): C 176.479 176.479 176.967 -0.488 RESID 574 (C): CA 65.570 65.570 64.267 1.303 RESID 574 (C): CB 26.680 26.680 26.924 -0.244 RESID 574 (C): H 8.818 8.818 8.827 -0.009 RESID 575 (Q): N 118.089 118.089 119.178 -1.089 RESID 575 (Q): HA 3.959 3.959 4.025 -0.066 RESID 575 (Q): C 178.023 178.023 178.346 -0.323 RESID 575 (Q): CA 58.669 58.669 58.752 -0.083 RESID 575 (Q): CB 28.090 28.090 28.094 -0.004 RESID 575 (Q): H 8.203 8.203 8.265 -0.062 RESID 576 (E): N 121.535 121.535 120.530 1.005 RESID 576 (E): HA 3.992 3.992 4.072 -0.080 RESID 576 (E): C 179.586 179.586 179.021 0.565 RESID 576 (E): CA 59.889 59.889 59.775 0.114 RESID 576 (E): CB 30.013 30.013 29.627 0.386 RESID 576 (E): H 8.074 8.074 7.864 0.210 RESID 577 (V): N 120.038 120.038 120.368 -0.330 RESID 577 (V): HA 3.711 3.711 3.837 -0.126 RESID 577 (V): C 177.102 177.102 177.999 -0.897 RESID 577 (V): CA 67.120 67.120 65.666 1.454 RESID 577 (V): CB 31.532 31.532 31.929 -0.397 RESID 577 (V): H 8.144 8.144 7.993 0.151 RESID 578 (I): N 122.306 122.306 120.394 1.912 RESID 578 (I): HA 3.697 3.697 3.750 -0.053 RESID 578 (I): C 178.491 178.491 178.048 0.443 RESID 578 (I): CA 65.618 65.618 66.176 -0.558 RESID 578 (I): CB 37.687 37.687 37.686 0.001 RESID 578 (I): H 8.504 8.504 8.657 -0.153 RESID 579 (S): N 115.928 115.928 115.726 0.202 RESID 579 (S): HA 4.265 4.265 4.266 -0.001 RESID 579 (S): C 177.129 177.129 176.419 0.710 RESID 579 (S): CA 62.208 62.208 61.625 0.583 RESID 579 (S): CB 62.906 62.906 63.020 -0.114 RESID 579 (S): H 8.562 8.562 8.294 0.268 RESID 580 (W): N 124.917 124.917 124.095 0.822 RESID 580 (W): HA 4.041 4.041 4.404 -0.363 RESID 580 (W): C 179.278 179.278 177.964 1.314 RESID 580 (W): CA 62.505 62.505 61.238 1.267 RESID 580 (W): CB 28.518 28.518 29.499 -0.981 RESID 580 (W): H 8.406 8.406 8.156 0.249 RESID 581 (L): N 122.211 122.211 119.591 2.620 RESID 581 (L): HA 3.656 3.656 3.840 -0.184 RESID 581 (L): C 179.119 179.119 178.330 0.789 RESID 581 (L): CA 58.434 58.434 58.010 0.424 RESID 581 (L): CB 42.539 42.539 41.814 0.725 RESID 581 (L): H 9.012 9.012 8.610 0.402 RESID 582 (D): N 117.724 117.724 116.567 1.157 RESID 582 (D): HA 4.278 4.278 4.377 -0.099 RESID 582 (D): C 177.154 177.154 177.504 -0.350 RESID 582 (D): CA 56.794 56.794 56.609 0.185 RESID 582 (D): CB 41.189 41.189 41.233 -0.044 RESID 582 (D): H 7.665 7.665 7.794 -0.129 RESID 583 (A): N 118.604 118.604 119.844 -1.240 RESID 583 (A): HA 4.288 4.288 4.233 0.055 RESID 583 (A): C 177.776 177.776 177.616 0.160 RESID 583 (A): CA 52.353 52.353 53.438 -1.085 RESID 583 (A): CB 19.893 19.893 19.492 0.401 RESID 583 (A): H 7.129 7.129 7.130 -0.001 RESID 584 (N): N 118.883 118.883 117.025 1.858 RESID 584 (N): HA 4.671 4.671 4.824 -0.153 RESID 584 (N): C 174.761 174.761 175.344 -0.583 RESID 584 (N): CA 52.848 52.848 52.226 0.622 RESID 584 (N): CB 37.968 37.968 38.417 -0.449 RESID 584 (N): H 7.284 7.284 7.895 -0.611 RESID 585 (T): N 112.258 112.258 113.402 -1.144 RESID 585 (T): HA 3.967 3.967 4.264 -0.297 RESID 585 (T): C 175.787 175.787 175.205 0.582 RESID 585 (T): CA 65.175 65.175 63.696 1.480 RESID 585 (T): CB 69.336 69.336 68.800 0.536 RESID 585 (T): H 7.615 7.615 8.308 -0.693 RESID 586 (L): N 120.550 120.550 119.010 1.540 RESID 586 (L): HA 4.543 4.543 4.552 -0.009 RESID 586 (L): C 176.635 176.635 176.930 -0.295 RESID 586 (L): CA 53.961 53.961 53.773 0.188 RESID 586 (L): CB 41.072 41.072 40.712 0.360 RESID 586 (L): H 8.254 8.254 7.655 0.599 RESID 587 (A): N 123.048 123.048 122.895 0.153 RESID 587 (A): HA 4.076 4.076 4.155 -0.079 RESID 587 (A): C 176.356 176.356 177.454 -1.098 RESID 587 (A): CA 52.596 52.596 51.812 0.784 RESID 587 (A): CB 19.431 19.431 19.342 0.089 RESID 587 (A): H 7.124 7.124 7.095 0.029 RESID 588 (E): N 118.471 118.471 120.413 -1.942 RESID 588 (E): HA 4.360 4.360 4.419 -0.059 RESID 588 (E): C 177.945 177.945 178.256 -0.311 RESID 588 (E): CA 55.737 55.737 55.987 -0.250 RESID 588 (E): CB 31.199 31.199 30.407 0.792 RESID 588 (E): H 8.429 8.429 8.321 0.108 RESID 589 (K): N 121.635 121.635 121.636 -0.001 RESID 589 (K): HA 4.150 4.150 4.175 -0.025 RESID 589 (K): C 178.445 178.445 177.788 0.657 RESID 589 (K): CA 60.707 60.707 60.295 0.412 RESID 589 (K): CB 32.790 32.790 32.088 0.702 RESID 589 (K): H 8.763 8.763 8.744 0.019 RESID 590 (D): N 116.537 116.537 117.181 -0.644 RESID 590 (D): HA 4.320 4.320 4.544 -0.224 RESID 590 (D): C 178.649 178.649 178.494 0.155 RESID 590 (D): CA 57.012 57.012 57.116 -0.104 RESID 590 (D): CB 40.089 40.089 39.746 0.343 RESID 590 (D): H 8.814 8.814 8.908 -0.094 RESID 591 (E): N 119.611 119.611 120.876 -1.265 RESID 591 (E): HA 4.065 4.065 4.248 -0.183 RESID 591 (E): C 179.582 179.582 179.088 0.494 RESID 591 (E): CA 59.513 59.513 58.840 0.673 RESID 591 (E): CB 29.813 29.813 29.059 0.754 RESID 591 (E): H 7.785 7.785 7.661 0.124 RESID 592 (F): N 117.509 117.509 119.038 -1.529 RESID 592 (F): HA 4.225 4.225 4.421 -0.196 RESID 592 (F): C 178.436 178.436 178.221 0.215 RESID 592 (F): CA 61.611 61.611 62.096 -0.485 RESID 592 (F): CB 38.834 38.834 38.636 0.198 RESID 592 (F): H 7.443 7.443 7.867 -0.424 RESID 593 (E): N 118.501 118.501 118.808 -0.307 RESID 593 (E): HA 4.134 4.134 3.954 0.180 RESID 593 (E): C 178.855 178.855 178.936 -0.081 RESID 593 (E): CA 58.984 58.984 59.652 -0.668 RESID 593 (E): CB 29.067 29.067 29.103 -0.036 RESID 593 (E): H 7.952 7.952 8.480 -0.528 RESID 594 (H): N 118.563 118.563 118.393 0.170 RESID 594 (H): HA 4.213 4.213 4.375 -0.162 RESID 594 (H): C 177.856 177.856 177.164 0.692 RESID 594 (H): CA 59.268 59.268 59.349 -0.081 RESID 594 (H): CB 29.037 29.037 30.101 -1.064 RESID 594 (H): H 8.126 8.126 8.444 -0.318 RESID 595 (K): N 119.034 119.034 121.292 -2.258 RESID 595 (K): HA 3.694 3.694 3.653 0.041 RESID 595 (K): C 178.057 178.057 178.630 -0.573 RESID 595 (K): CA 57.147 57.147 57.847 -0.700 RESID 595 (K): CB 30.777 30.777 31.456 -0.679 RESID 595 (K): H 7.733 7.733 7.650 0.083 RESID 596 (R): N 120.071 120.071 119.114 0.957 RESID 596 (R): HA 3.648 3.648 3.695 -0.047 RESID 596 (R): C 177.921 177.921 178.172 -0.251 RESID 596 (R): CA 60.178 60.178 59.773 0.405 RESID 596 (R): CB 29.805 29.805 29.959 -0.154 RESID 596 (R): H 8.167 8.167 8.543 -0.376 RESID 597 (K): N 118.731 118.731 118.381 0.350 RESID 597 (K): HA 3.886 3.886 4.014 -0.128 RESID 597 (K): C 178.963 178.963 178.949 0.014 RESID 597 (K): CA 59.237 59.237 58.356 0.881 RESID 597 (K): CB 31.899 31.899 31.541 0.358 RESID 597 (K): H 7.948 7.948 7.594 0.354 RESID 598 (E): N 118.881 118.881 120.605 -1.724 RESID 598 (E): HA 3.876 3.876 3.913 -0.037 RESID 598 (E): C 179.408 179.408 179.027 0.381 RESID 598 (E): CA 59.385 59.385 59.260 0.125 RESID 598 (E): CB 30.403 30.403 29.432 0.971 RESID 598 (E): H 7.794 7.794 7.716 0.078 RESID 599 (L): N 119.904 119.904 120.469 -0.565 RESID 599 (L): HA 4.070 4.070 3.947 0.123 RESID 599 (L): C 178.814 178.814 178.348 0.466 RESID 599 (L): CA 57.996 57.996 57.529 0.467 RESID 599 (L): CB 42.020 42.020 41.382 0.638 RESID 599 (L): H 7.800 7.800 8.348 -0.548 RESID 600 (E): N 122.446 122.446 120.240 2.206 RESID 600 (E): HA 4.166 4.166 3.988 0.178 RESID 600 (E): C 178.550 178.550 179.287 -0.737 RESID 600 (E): CA 59.731 59.731 59.655 0.076 RESID 600 (E): CB 30.269 30.269 29.540 0.729 RESID 600 (E): H 8.948 8.948 8.427 0.521 RESID 601 (Q): N 116.068 116.068 117.914 -1.846 RESID 601 (Q): HA 3.951 3.951 4.066 -0.115 RESID 601 (Q): C 178.277 178.277 178.207 0.070 RESID 601 (Q): CA 58.526 58.526 58.339 0.187 RESID 601 (Q): CB 28.622 28.622 28.775 -0.153 RESID 601 (Q): H 8.109 8.109 7.996 0.113 RESID 602 (V): N 116.121 116.121 119.578 -3.457 RESID 602 (V): HA 3.805 3.805 3.920 -0.115 RESID 602 (V): C 177.423 177.423 177.019 0.404 RESID 602 (V): CA 65.105 65.105 64.477 0.628 RESID 602 (V): CB 33.177 33.177 32.145 1.032 RESID 602 (V): H 7.171 7.171 7.620 -0.449 RESID 603 (C): N 114.504 114.504 114.800 -0.296 RESID 603 (C): HA 3.998 3.998 4.305 -0.307 RESID 603 (C): C 176.503 176.503 176.467 0.036 RESID 603 (C): CA 63.325 63.325 60.316 3.009 RESID 603 (C): CB 28.665 28.665 28.329 0.336 RESID 603 (C): H 8.138 8.138 8.347 -0.209 RESID 604 (N): N 119.915 119.915 121.406 -1.491 RESID 604 (N): HA 4.574 4.574 4.520 0.054 RESID 604 (N): CA 57.815 57.815 57.538 0.277 RESID 604 (N): CB 35.815 35.815 36.446 -0.631 RESID 604 (N): H 9.045 9.045 8.668 0.377 RESID 605 (P): HA 4.271 4.271 4.287 -0.016 RESID 605 (P): C 177.471 177.471 177.133 0.338 RESID 605 (P): CA 65.670 65.670 65.546 0.124 RESID 605 (P): CB 31.588 31.588 31.530 0.058 RESID 606 (I): N 115.752 115.752 114.824 0.928 RESID 606 (I): HA 3.818 3.818 4.060 -0.242 RESID 606 (I): C 177.032 177.032 178.002 -0.970 RESID 606 (I): CA 63.318 63.318 63.854 -0.536 RESID 606 (I): CB 39.624 39.624 38.321 1.303 RESID 606 (I): H 6.851 6.851 7.399 -0.548 RESID 607 (I): N 116.042 116.042 122.748 -6.706 RESID 607 (I): HA 4.006 4.006 3.801 0.205 RESID 607 (I): C 177.236 177.236 178.287 -1.051 RESID 607 (I): CA 61.726 61.726 63.952 -2.226 RESID 607 (I): CB 38.302 38.302 37.800 0.502 RESID 607 (I): H 8.032 8.032 8.852 -0.820 RESID 608 (S): N 115.855 115.855 116.301 -0.446 RESID 608 (S): HA 4.277 4.277 4.324 -0.047 RESID 608 (S): C 175.111 175.111 175.812 -0.701 RESID 608 (S): CA 60.134 60.134 60.971 -0.837 RESID 608 (S): CB 63.480 63.480 62.778 0.702 RESID 608 (S): H 8.001 8.001 8.633 -0.632 RESID 609 (G): N 109.991 109.991 109.312 0.679 RESID 609 (G): C 173.508 173.508 173.488 0.020 RESID 609 (G): CA 45.315 45.315 44.899 0.416 RESID 609 (G): H 7.924 7.924 7.661 0.263 N HA C CA CB H RESID 539 (K): 2.651 -0.098 -0.540 1.026 0.499 0.806 RESID 540 (N): -1.021 0.031 0.012 -0.319 0.523 0.335 RESID 541 (A): -1.041 -0.041 0.505 -0.137 -0.254 -0.106 RESID 542 (L): 0.663 0.128 -2.092 -0.279 0.327 -0.678 RESID 543 (E): -0.134 -0.579 -1.227 0.174 0.565 -0.423 RESID 544 (S): -4.559 -0.027 -0.392 -0.450 -0.056 0.098 RESID 545 (Y): -1.063 0.260 0.088 -0.140 0.571 -0.677 RESID 546 (A): -1.758 -0.398 -0.679 0.808 -0.564 -0.217 RESID 547 (F): -2.944 0.040 1.305 -1.247 -0.476 -0.619 RESID 548 (N): 1.715 -0.042 0.357 -0.386 -0.143 -0.070 RESID 549 (M): 3.350 0.067 -1.318 -0.603 1.191 -0.041 RESID 550 (K): -0.983 -0.162 -1.149 -0.209 0.662 -0.743 RESID 551 (S): -3.521 -0.134 0.990 0.392 0.070 -0.628 RESID 552 (A): 1.660 -0.070 0.110 0.664 -0.633 0.281 RESID 553 (V): -5.196 0.165 -1.347 -1.515 -0.088 -0.257 RESID 554 (E): 0.678 -0.117 0.683 0.553 0.890 -0.508 RESID 555 (D): -0.114 -0.174 1.231 1.186 0.564 -0.067 RESID 556 (E): 2.518 -0.124 1.730 1.415 0.501 0.324 RESID 557 (G): 1.777 ----- 0.098 1.212 ----- 0.522 RESID 558 (L): -1.973 -0.073 1.913 0.542 -0.112 -0.069 RESID 559 (K): 2.013 -0.052 0.689 0.988 0.073 0.119 RESID 560 (G): -3.202 ----- -0.948 -0.028 ----- 0.107 RESID 561 (K): -2.218 0.099 -1.188 -0.748 1.144 0.362 RESID 562 (I): -3.550 0.286 0.606 -0.873 0.477 0.029 RESID 563 (S): 2.366 -0.184 -0.298 0.040 0.615 0.671 RESID 564 (E): -3.030 -0.099 0.916 0.077 0.448 0.005 RESID 565 (A): -0.711 -0.003 0.720 -0.100 0.699 -0.008 RESID 566 (D): 2.029 0.108 -0.800 -0.362 -0.548 0.098 RESID 567 (K): -0.015 -0.266 -1.200 0.684 0.186 0.207 RESID 568 (K): -0.909 -0.125 -1.567 -0.471 -0.020 -0.599 RESID 569 (K): -1.507 -0.037 1.125 0.624 0.619 -0.373 RESID 570 (V): -2.611 -0.270 0.617 1.053 0.437 -0.361 RESID 571 (L): -0.663 -0.033 1.449 0.133 -0.147 0.420 RESID 572 (D): 1.215 0.040 0.834 -0.474 -1.201 1.037 RESID 573 (K): 1.443 0.142 0.042 -1.563 -0.802 -0.358 RESID 574 (C): -0.749 -0.197 -0.488 1.303 -0.244 -0.009 RESID 575 (Q): -1.089 -0.066 -0.323 -0.083 -0.004 -0.062 RESID 576 (E): 1.005 -0.080 0.565 0.114 0.386 0.210 RESID 577 (V): -0.330 -0.126 -0.897 1.454 -0.397 0.151 RESID 578 (I): 1.912 -0.053 0.443 -0.558 0.001 -0.153 RESID 579 (S): 0.202 -0.001 0.710 0.583 -0.114 0.268 RESID 580 (W): 0.822 -0.363 1.314 1.267 -0.981 0.249 RESID 581 (L): 2.620 -0.184 0.789 0.424 0.725 0.402 RESID 582 (D): 1.157 -0.099 -0.350 0.185 -0.044 -0.129 RESID 583 (A): -1.240 0.055 0.160 -1.085 0.401 -0.001 RESID 584 (N): 1.858 -0.153 -0.583 0.622 -0.449 -0.611 RESID 585 (T): -1.144 -0.297 0.582 1.480 0.536 -0.693 RESID 586 (L): 1.540 -0.009 -0.295 0.188 0.360 0.599 RESID 587 (A): 0.153 -0.079 -1.098 0.784 0.089 0.029 RESID 588 (E): -1.942 -0.059 -0.311 -0.250 0.792 0.108 RESID 589 (K): -0.001 -0.025 0.657 0.412 0.702 0.019 RESID 590 (D): -0.644 -0.224 0.155 -0.104 0.343 -0.094 RESID 591 (E): -1.265 -0.183 0.494 0.673 0.754 0.124 RESID 592 (F): -1.529 -0.196 0.215 -0.485 0.198 -0.424 RESID 593 (E): -0.307 0.180 -0.081 -0.668 -0.036 -0.528 RESID 594 (H): 0.170 -0.162 0.692 -0.081 -1.064 -0.318 RESID 595 (K): -2.258 0.041 -0.573 -0.700 -0.679 0.083 RESID 596 (R): 0.957 -0.047 -0.251 0.405 -0.154 -0.376 RESID 597 (K): 0.350 -0.128 0.014 0.881 0.358 0.354 RESID 598 (E): -1.724 -0.037 0.381 0.125 0.971 0.078 RESID 599 (L): -0.565 0.123 0.466 0.467 0.638 -0.548 RESID 600 (E): 2.206 0.178 -0.737 0.076 0.729 0.521 RESID 601 (Q): -1.846 -0.115 0.070 0.187 -0.153 0.113 RESID 602 (V): -3.457 -0.115 0.404 0.628 1.032 -0.449 RESID 603 (C): -0.296 -0.307 0.036 3.009 0.336 -0.209 RESID 604 (N): -1.491 0.054 ----- 0.277 -0.631 0.377 RESID 605 (P): ----- -0.016 0.338 0.124 0.058 ----- RESID 606 (I): 0.928 -0.242 -0.970 -0.536 1.303 -0.548 RESID 607 (I): -6.706 0.205 -1.051 -2.226 0.502 -0.820 RESID 608 (S): -0.446 -0.047 -0.701 -0.837 0.702 -0.632 RESID 609 (G): 0.679 ----- 0.020 0.416 ----- 0.263 DATA CS_STAT_INFO N RMS: 2.063 ppm Count: 71 Average Difference: 0.487 +/- 2.019 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 75 Average Difference: 0.065 +/- 0.169 ppm DATA CS_STAT_INFO C RMS: 0.843 ppm Count: 71 Average Difference: -0.032 +/- 0.848 ppm DATA CS_STAT_INFO CA RMS: 0.830 ppm Count: 72 Average Difference: -0.148 +/- 0.823 ppm DATA CS_STAT_INFO CB RMS: 0.583 ppm Count: 69 Average Difference: -0.184 +/- 0.557 ppm DATA CS_STAT_INFO HN RMS: 0.405 ppm Count: 71 Average Difference: 0.056 +/- 0.404 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.382 2.958 RESID 538 (A): HA 4.107 4.107 3.959 0.148 RESID 538 (A): C 179.658 179.658 178.862 0.796 RESID 538 (A): CA 54.791 54.791 54.686 0.105 RESID 538 (A): CB 18.607 18.607 18.373 0.234 RESID 538 (A): H 8.781 8.781 8.354 0.427 RESID 539 (K): N 120.439 120.439 117.597 2.842 RESID 539 (K): HA 3.265 3.265 3.395 -0.130 RESID 539 (K): C 177.428 177.428 178.468 -1.040 RESID 539 (K): CA 59.741 59.741 58.558 1.183 RESID 539 (K): CB 32.242 32.242 31.532 0.710 RESID 539 (K): H 8.006 8.006 7.746 0.260 RESID 540 (N): N 117.109 117.109 117.775 -0.666 RESID 540 (N): HA 4.381 4.381 4.438 -0.057 RESID 540 (N): C 177.598 177.598 177.614 -0.016 RESID 540 (N): CA 55.758 55.758 55.913 -0.155 RESID 540 (N): CB 38.286 38.286 37.804 0.481 RESID 540 (N): H 7.789 7.789 7.572 0.217 RESID 541 (A): N 122.489 122.489 123.348 -0.859 RESID 541 (A): HA 4.104 4.104 4.036 0.068 RESID 541 (A): C 180.393 180.393 179.257 1.136 RESID 541 (A): CA 55.036 55.036 55.179 -0.143 RESID 541 (A): CB 18.155 18.155 18.618 -0.463 RESID 541 (A): H 8.209 8.209 7.533 0.676 RESID 542 (L): N 120.603 120.603 119.982 0.621 RESID 542 (L): HA 4.193 4.193 4.106 0.087 RESID 542 (L): C 177.015 177.015 178.955 -1.940 RESID 542 (L): CA 57.955 57.955 58.107 -0.152 RESID 542 (L): CB 41.223 41.223 40.914 0.309 RESID 542 (L): H 7.775 7.775 8.624 -0.849 RESID 543 (E): N 119.550 119.550 120.108 -0.558 RESID 543 (E): HA 3.555 3.555 4.077 -0.522 RESID 543 (E): C 177.949 177.949 179.268 -1.319 RESID 543 (E): CA 60.312 60.312 60.173 0.139 RESID 543 (E): CB 30.425 30.425 29.675 0.750 RESID 543 (E): H 8.418 8.418 8.437 -0.019 RESID 544 (S): N 112.181 112.181 115.766 -3.585 RESID 544 (S): HA 4.192 4.192 4.178 0.014 RESID 544 (S): C 176.285 176.285 176.790 -0.505 RESID 544 (S): CA 61.890 61.890 62.078 -0.188 RESID 544 (S): CB 63.000 63.000 63.112 -0.112 RESID 544 (S): H 8.313 8.313 8.148 0.165 RESID 545 (Y): N 122.309 122.309 123.102 -0.793 RESID 545 (Y): HA 4.389 4.389 4.220 0.169 RESID 545 (Y): C 177.193 177.193 177.352 -0.159 RESID 545 (Y): CA 61.342 61.342 61.532 -0.190 RESID 545 (Y): CB 38.887 38.887 38.213 0.674 RESID 545 (Y): H 7.811 7.811 8.511 -0.700 RESID 546 (A): N 120.404 120.404 122.129 -1.725 RESID 546 (A): HA 3.789 3.789 4.178 -0.389 RESID 546 (A): C 179.480 179.480 179.678 -0.198 RESID 546 (A): CA 55.688 55.688 54.932 0.756 RESID 546 (A): CB 17.626 17.626 18.210 -0.584 RESID 546 (A): H 8.456 8.456 8.584 -0.128 RESID 547 (F): N 116.158 116.158 118.617 -2.459 RESID 547 (F): HA 4.145 4.145 4.071 0.074 RESID 547 (F): C 179.133 179.133 177.909 1.224 RESID 547 (F): CA 61.413 61.413 62.640 -1.227 RESID 547 (F): CB 38.280 38.280 38.720 -0.440 RESID 547 (F): H 8.430 8.430 8.970 -0.540 RESID 548 (N): N 120.231 120.231 117.859 2.372 RESID 548 (N): HA 4.419 4.419 4.337 0.082 RESID 548 (N): C 178.326 178.326 177.586 0.740 RESID 548 (N): CA 55.952 55.952 57.139 -1.187 RESID 548 (N): CB 37.954 37.954 38.388 -0.434 RESID 548 (N): H 8.654 8.654 8.944 -0.290 RESID 549 (M): N 121.990 121.990 118.392 3.598 RESID 549 (M): HA 4.278 4.278 4.163 0.115 RESID 549 (M): C 176.929 176.929 178.065 -1.136 RESID 549 (M): CA 57.182 57.182 57.590 -0.409 RESID 549 (M): CB 32.998 32.998 31.800 1.198 RESID 549 (M): H 8.331 8.331 8.299 0.032 RESID 550 (K): N 119.946 119.946 120.557 -0.611 RESID 550 (K): HA 3.715 3.715 3.884 -0.169 RESID 550 (K): C 177.879 177.879 178.880 -1.001 RESID 550 (K): CA 59.971 59.971 60.023 -0.051 RESID 550 (K): CB 32.810 32.810 32.169 0.641 RESID 550 (K): H 7.731 7.731 8.369 -0.638 RESID 551 (S): N 111.477 111.477 114.694 -3.217 RESID 551 (S): HA 4.093 4.093 4.231 -0.138 RESID 551 (S): C 177.031 177.031 176.664 0.367 RESID 551 (S): CA 61.173 61.173 61.192 -0.019 RESID 551 (S): CB 63.007 63.007 63.152 -0.145 RESID 551 (S): H 7.766 7.766 8.406 -0.640 RESID 552 (A): N 123.689 123.689 123.679 0.010 RESID 552 (A): HA 4.083 4.083 4.125 -0.042 RESID 552 (A): C 180.384 180.384 179.735 0.649 RESID 552 (A): CA 55.288 55.288 54.856 0.432 RESID 552 (A): CB 18.165 18.165 18.512 -0.347 RESID 552 (A): H 8.089 8.089 7.895 0.194 RESID 553 (V): N 109.294 109.294 113.374 -4.080 RESID 553 (V): HA 4.016 4.016 3.871 0.145 RESID 553 (V): C 176.352 176.352 177.524 -1.172 RESID 553 (V): CA 63.758 63.758 65.024 -1.266 RESID 553 (V): CB 31.652 31.652 31.975 -0.323 RESID 553 (V): H 7.560 7.560 7.613 -0.053 RESID 554 (E): N 118.414 118.414 117.568 0.846 RESID 554 (E): HA 4.215 4.215 4.265 -0.050 RESID 554 (E): C 176.794 176.794 176.416 0.378 RESID 554 (E): CA 56.744 56.744 56.252 0.492 RESID 554 (E): CB 30.159 30.159 29.578 0.582 RESID 554 (E): H 7.389 7.389 7.761 -0.372 RESID 555 (D): N 120.735 120.735 120.580 0.155 RESID 555 (D): HA 4.367 4.367 4.503 -0.136 RESID 555 (D): C 178.171 178.171 177.219 0.952 RESID 555 (D): CA 55.867 55.867 53.985 1.882 RESID 555 (D): CB 42.874 42.874 42.433 0.441 RESID 555 (D): H 7.224 7.224 7.520 -0.296 RESID 556 (E): N 126.927 126.927 123.770 3.157 RESID 556 (E): HA 3.981 3.981 4.177 -0.196 RESID 556 (E): C 178.691 178.691 177.267 1.424 RESID 556 (E): CA 59.144 59.144 57.772 1.372 RESID 556 (E): CB 29.550 29.550 29.371 0.179 RESID 556 (E): H 9.007 9.007 8.797 0.210 RESID 557 (G): N 108.255 108.255 105.896 2.359 RESID 557 (G): C 175.344 175.344 175.873 -0.529 RESID 557 (G): CA 46.408 46.408 45.475 0.933 RESID 557 (G): H 9.031 9.031 8.506 0.525 RESID 558 (L): N 119.463 119.463 122.761 -3.298 RESID 558 (L): HA 4.346 4.346 4.170 0.176 RESID 558 (L): C 177.893 177.893 177.759 0.134 RESID 558 (L): CA 54.920 54.920 56.248 -1.328 RESID 558 (L): CB 42.386 42.386 42.090 0.296 RESID 558 (L): H 7.606 7.606 8.565 -0.959 RESID 559 (K): N 120.994 120.994 117.669 3.325 RESID 559 (K): HA 4.072 4.072 4.245 -0.173 RESID 559 (K): C 177.830 177.830 177.622 0.208 RESID 559 (K): CA 58.477 58.477 58.676 -0.199 RESID 559 (K): CB 32.359 32.359 31.864 0.495 RESID 559 (K): H 7.572 7.572 8.037 -0.465 RESID 560 (G): N 111.895 111.895 105.746 6.149 RESID 560 (G): C 174.451 174.451 175.063 -0.612 RESID 560 (G): CA 45.586 45.586 44.997 0.589 RESID 560 (G): H 8.770 8.770 7.688 1.082 RESID 561 (K): N 118.925 118.925 119.249 -0.324 RESID 561 (K): HA 4.336 4.336 4.439 -0.103 RESID 561 (K): C 175.860 175.860 176.679 -0.819 RESID 561 (K): CA 56.866 56.866 56.574 0.292 RESID 561 (K): CB 34.201 34.201 33.961 0.240 RESID 561 (K): H 8.116 8.116 7.816 0.300 RESID 562 (I): N 116.463 116.463 119.512 -3.049 RESID 562 (I): HA 4.498 4.498 4.176 0.322 RESID 562 (I): C 174.838 174.838 174.575 0.263 RESID 562 (I): CA 59.388 59.388 59.993 -0.605 RESID 562 (I): CB 40.669 40.669 40.390 0.279 RESID 562 (I): H 7.430 7.430 7.796 -0.366 RESID 563 (S): N 124.501 124.501 120.449 4.052 RESID 563 (S): HA 4.404 4.404 4.512 -0.108 RESID 563 (S): C 174.870 174.870 176.010 -1.140 RESID 563 (S): CA 57.432 57.432 57.322 0.110 RESID 563 (S): CB 64.793 64.793 64.232 0.561 RESID 563 (S): H 9.375 9.375 8.553 0.822 RESID 564 (E): N 122.048 122.048 126.784 -4.736 RESID 564 (E): HA 3.900 3.900 4.006 -0.106 RESID 564 (E): C 179.396 179.396 178.041 1.355 RESID 564 (E): CA 59.714 59.714 59.916 -0.202 RESID 564 (E): CB 29.218 29.218 29.187 0.031 RESID 564 (E): H 8.970 8.970 9.049 -0.079 RESID 565 (A): N 120.829 120.829 121.836 -1.007 RESID 565 (A): HA 4.046 4.046 4.026 0.020 RESID 565 (A): C 180.524 180.524 179.517 1.007 RESID 565 (A): CA 55.038 55.038 55.568 -0.530 RESID 565 (A): CB 18.463 18.463 18.069 0.394 RESID 565 (A): H 8.465 8.465 7.767 0.698 RESID 566 (D): N 121.111 121.111 118.872 2.239 RESID 566 (D): HA 4.439 4.439 4.341 0.098 RESID 566 (D): C 177.738 177.738 178.498 -0.760 RESID 566 (D): CA 57.306 57.306 57.825 -0.519 RESID 566 (D): CB 39.955 39.955 40.531 -0.576 RESID 566 (D): H 7.835 7.835 7.565 0.270 RESID 567 (K): N 121.278 121.278 121.407 -0.129 RESID 567 (K): HA 3.593 3.593 3.855 -0.262 RESID 567 (K): C 177.700 177.700 178.936 -1.236 RESID 567 (K): CA 60.553 60.553 59.856 0.697 RESID 567 (K): CB 32.596 32.596 32.420 0.176 RESID 567 (K): H 8.379 8.379 8.414 -0.035 RESID 568 (K): N 117.531 117.531 118.269 -0.738 RESID 568 (K): HA 3.839 3.839 3.951 -0.112 RESID 568 (K): C 177.391 177.391 178.907 -1.516 RESID 568 (K): CA 59.407 59.407 59.819 -0.412 RESID 568 (K): CB 32.481 32.481 32.495 -0.014 RESID 568 (K): H 7.846 7.846 8.508 -0.662 RESID 569 (K): N 118.376 118.376 119.677 -1.301 RESID 569 (K): HA 3.999 3.999 4.067 -0.068 RESID 569 (K): C 180.064 180.064 178.975 1.089 RESID 569 (K): CA 59.953 59.953 59.263 0.690 RESID 569 (K): CB 32.854 32.854 32.246 0.608 RESID 569 (K): H 7.647 7.647 7.872 -0.225 RESID 570 (V): N 118.353 118.353 121.091 -2.738 RESID 570 (V): HA 3.474 3.474 3.752 -0.278 RESID 570 (V): C 178.019 178.019 177.459 0.560 RESID 570 (V): CA 66.952 66.952 65.921 1.031 RESID 570 (V): CB 32.533 32.533 32.103 0.430 RESID 570 (V): H 7.638 7.638 8.169 -0.531 RESID 571 (L): N 120.671 120.671 121.214 -0.543 RESID 571 (L): HA 3.790 3.790 3.823 -0.033 RESID 571 (L): C 180.444 180.444 178.788 1.656 RESID 571 (L): CA 58.913 58.913 58.831 0.082 RESID 571 (L): CB 41.208 41.208 41.268 -0.060 RESID 571 (L): H 8.693 8.693 8.328 0.365 RESID 572 (D): N 120.071 120.071 119.320 0.751 RESID 572 (D): HA 4.319 4.319 4.306 0.013 RESID 572 (D): C 179.345 179.345 178.601 0.744 RESID 572 (D): CA 57.283 57.283 57.945 -0.662 RESID 572 (D): CB 39.676 39.676 40.963 -1.287 RESID 572 (D): H 9.265 9.265 8.322 0.943 RESID 573 (K): N 121.858 121.858 120.867 0.991 RESID 573 (K): HA 4.260 4.260 4.086 0.174 RESID 573 (K): C 178.856 178.856 178.815 0.041 RESID 573 (K): CA 57.061 57.061 58.825 -1.764 RESID 573 (K): CB 30.986 30.986 31.801 -0.815 RESID 573 (K): H 7.674 7.674 8.118 -0.444 RESID 574 (C): N 117.635 117.635 118.462 -0.827 RESID 574 (C): HA 3.863 3.863 4.119 -0.256 RESID 574 (C): C 176.479 176.479 176.967 -0.488 RESID 574 (C): CA 65.570 65.570 64.208 1.362 RESID 574 (C): CB 26.680 26.680 26.948 -0.268 RESID 574 (C): H 8.818 8.818 8.700 0.118 RESID 575 (Q): N 118.089 118.089 119.071 -0.982 RESID 575 (Q): HA 3.959 3.959 3.977 -0.018 RESID 575 (Q): C 178.023 178.023 178.403 -0.380 RESID 575 (Q): CA 58.669 58.669 58.998 -0.329 RESID 575 (Q): CB 28.090 28.090 28.196 -0.106 RESID 575 (Q): H 8.203 8.203 8.366 -0.163 RESID 576 (E): N 121.535 121.535 120.429 1.106 RESID 576 (E): HA 3.992 3.992 4.073 -0.081 RESID 576 (E): C 179.586 179.586 179.124 0.462 RESID 576 (E): CA 59.889 59.889 59.742 0.147 RESID 576 (E): CB 30.013 30.013 29.653 0.360 RESID 576 (E): H 8.074 8.074 8.011 0.063 RESID 577 (V): N 120.038 120.038 120.284 -0.246 RESID 577 (V): HA 3.711 3.711 3.831 -0.120 RESID 577 (V): C 177.102 177.102 177.966 -0.864 RESID 577 (V): CA 67.120 67.120 65.674 1.446 RESID 577 (V): CB 31.532 31.532 31.958 -0.426 RESID 577 (V): H 8.144 8.144 8.084 0.060 RESID 578 (I): N 122.306 122.306 120.487 1.819 RESID 578 (I): HA 3.697 3.697 3.716 -0.019 RESID 578 (I): C 178.491 178.491 177.958 0.533 RESID 578 (I): CA 65.618 65.618 66.271 -0.653 RESID 578 (I): CB 37.687 37.687 37.596 0.091 RESID 578 (I): H 8.504 8.504 8.467 0.037 RESID 579 (S): N 115.928 115.928 115.570 0.358 RESID 579 (S): HA 4.265 4.265 4.255 0.010 RESID 579 (S): C 177.129 177.129 176.765 0.364 RESID 579 (S): CA 62.208 62.208 61.789 0.419 RESID 579 (S): CB 62.906 62.906 63.105 -0.199 RESID 579 (S): H 8.562 8.562 8.313 0.249 RESID 580 (W): N 124.917 124.917 124.428 0.489 RESID 580 (W): HA 4.041 4.041 4.425 -0.384 RESID 580 (W): C 179.278 179.278 178.000 1.278 RESID 580 (W): CA 62.505 62.505 61.465 1.040 RESID 580 (W): CB 28.518 28.518 29.462 -0.944 RESID 580 (W): H 8.406 8.406 8.093 0.313 RESID 581 (L): N 122.211 122.211 119.484 2.727 RESID 581 (L): HA 3.656 3.656 3.872 -0.216 RESID 581 (L): C 179.119 179.119 178.416 0.703 RESID 581 (L): CA 58.434 58.434 58.105 0.329 RESID 581 (L): CB 42.539 42.539 41.848 0.691 RESID 581 (L): H 9.012 9.012 8.477 0.535 RESID 582 (D): N 117.724 117.724 117.067 0.657 RESID 582 (D): HA 4.278 4.278 4.386 -0.108 RESID 582 (D): C 177.154 177.154 177.974 -0.820 RESID 582 (D): CA 56.794 56.794 56.694 0.100 RESID 582 (D): CB 41.189 41.189 41.208 -0.019 RESID 582 (D): H 7.665 7.665 7.754 -0.089 RESID 583 (A): N 118.604 118.604 120.633 -2.029 RESID 583 (A): HA 4.288 4.288 4.208 0.080 RESID 583 (A): C 177.776 177.776 177.874 -0.098 RESID 583 (A): CA 52.353 52.353 53.789 -1.436 RESID 583 (A): CB 19.893 19.893 19.351 0.542 RESID 583 (A): H 7.129 7.129 7.380 -0.251 RESID 584 (N): N 118.883 118.883 117.244 1.639 RESID 584 (N): HA 4.671 4.671 4.836 -0.165 RESID 584 (N): C 174.761 174.761 175.034 -0.273 RESID 584 (N): CA 52.848 52.848 51.607 1.241 RESID 584 (N): CB 37.968 37.968 37.361 0.607 RESID 584 (N): H 7.284 7.284 7.886 -0.602 RESID 585 (T): N 112.258 112.258 112.864 -0.606 RESID 585 (T): HA 3.967 3.967 4.238 -0.271 RESID 585 (T): C 175.787 175.787 175.320 0.467 RESID 585 (T): CA 65.175 65.175 63.577 1.598 RESID 585 (T): CB 69.336 69.336 68.897 0.439 RESID 585 (T): H 7.615 7.615 7.646 -0.031 RESID 586 (L): N 120.550 120.550 119.933 0.617 RESID 586 (L): HA 4.543 4.543 4.484 0.059 RESID 586 (L): C 176.635 176.635 176.923 -0.288 RESID 586 (L): CA 53.961 53.961 54.087 -0.126 RESID 586 (L): CB 41.072 41.072 40.292 0.780 RESID 586 (L): H 8.254 8.254 7.729 0.525 RESID 587 (A): N 123.048 123.048 123.235 -0.187 RESID 587 (A): HA 4.076 4.076 4.171 -0.095 RESID 587 (A): C 176.356 176.356 177.011 -0.655 RESID 587 (A): CA 52.596 52.596 51.665 0.931 RESID 587 (A): CB 19.431 19.431 19.408 0.023 RESID 587 (A): H 7.124 7.124 7.102 0.022 RESID 588 (E): N 118.471 118.471 119.744 -1.273 RESID 588 (E): HA 4.360 4.360 4.457 -0.097 RESID 588 (E): C 177.945 177.945 178.156 -0.211 RESID 588 (E): CA 55.737 55.737 55.765 -0.028 RESID 588 (E): CB 31.199 31.199 30.716 0.483 RESID 588 (E): H 8.429 8.429 8.288 0.141 RESID 589 (K): N 121.635 121.635 121.423 0.212 RESID 589 (K): HA 4.150 4.150 4.289 -0.139 RESID 589 (K): C 178.445 178.445 178.071 0.374 RESID 589 (K): CA 60.707 60.707 60.299 0.408 RESID 589 (K): CB 32.790 32.790 32.134 0.656 RESID 589 (K): H 8.763 8.763 8.745 0.018 RESID 590 (D): N 116.537 116.537 119.098 -2.561 RESID 590 (D): HA 4.320 4.320 4.262 0.058 RESID 590 (D): C 178.649 178.649 178.339 0.310 RESID 590 (D): CA 57.012 57.012 57.904 -0.892 RESID 590 (D): CB 40.089 40.089 39.843 0.246 RESID 590 (D): H 8.814 8.814 8.771 0.043 RESID 591 (E): N 119.611 119.611 119.657 -0.046 RESID 591 (E): HA 4.065 4.065 4.180 -0.115 RESID 591 (E): C 179.582 179.582 178.845 0.737 RESID 591 (E): CA 59.513 59.513 58.897 0.616 RESID 591 (E): CB 29.813 29.813 29.320 0.492 RESID 591 (E): H 7.785 7.785 7.797 -0.012 RESID 592 (F): N 117.509 117.509 119.134 -1.625 RESID 592 (F): HA 4.225 4.225 4.475 -0.250 RESID 592 (F): C 178.436 178.436 178.205 0.231 RESID 592 (F): CA 61.611 61.611 61.690 -0.079 RESID 592 (F): CB 38.834 38.834 38.497 0.337 RESID 592 (F): H 7.443 7.443 7.383 0.060 RESID 593 (E): N 118.501 118.501 119.473 -0.972 RESID 593 (E): HA 4.134 4.134 3.971 0.163 RESID 593 (E): C 178.855 178.855 179.504 -0.649 RESID 593 (E): CA 58.984 58.984 59.543 -0.559 RESID 593 (E): CB 29.067 29.067 28.823 0.244 RESID 593 (E): H 7.952 7.952 8.473 -0.521 RESID 594 (H): N 118.563 118.563 118.697 -0.134 RESID 594 (H): HA 4.213 4.213 4.280 -0.067 RESID 594 (H): C 177.856 177.856 177.621 0.235 RESID 594 (H): CA 59.268 59.268 58.687 0.581 RESID 594 (H): CB 29.037 29.037 29.790 -0.753 RESID 594 (H): H 8.126 8.126 8.134 -0.008 RESID 595 (K): N 119.034 119.034 120.229 -1.195 RESID 595 (K): HA 3.694 3.694 3.990 -0.296 RESID 595 (K): C 178.057 178.057 178.352 -0.295 RESID 595 (K): CA 57.147 57.147 58.292 -1.145 RESID 595 (K): CB 30.777 30.777 31.686 -0.909 RESID 595 (K): H 7.733 7.733 7.951 -0.218 RESID 596 (R): N 120.071 120.071 119.090 0.981 RESID 596 (R): HA 3.648 3.648 3.723 -0.075 RESID 596 (R): C 177.921 177.921 178.331 -0.410 RESID 596 (R): CA 60.178 60.178 59.755 0.423 RESID 596 (R): CB 29.805 29.805 29.977 -0.172 RESID 596 (R): H 8.167 8.167 8.525 -0.358 RESID 597 (K): N 118.731 118.731 118.646 0.085 RESID 597 (K): HA 3.886 3.886 4.026 -0.140 RESID 597 (K): C 178.963 178.963 178.876 0.087 RESID 597 (K): CA 59.237 59.237 58.521 0.716 RESID 597 (K): CB 31.899 31.899 31.640 0.260 RESID 597 (K): H 7.948 7.948 7.571 0.377 RESID 598 (E): N 118.881 118.881 120.507 -1.626 RESID 598 (E): HA 3.876 3.876 3.947 -0.071 RESID 598 (E): C 179.408 179.408 179.126 0.282 RESID 598 (E): CA 59.385 59.385 59.209 0.176 RESID 598 (E): CB 30.403 30.403 29.530 0.873 RESID 598 (E): H 7.794 7.794 7.962 -0.168 RESID 599 (L): N 119.904 119.904 119.962 -0.058 RESID 599 (L): HA 4.070 4.070 4.020 0.050 RESID 599 (L): C 178.814 178.814 178.486 0.328 RESID 599 (L): CA 57.996 57.996 57.936 0.060 RESID 599 (L): CB 42.020 42.020 41.489 0.531 RESID 599 (L): H 7.800 7.800 8.565 -0.765 RESID 600 (E): N 122.446 122.446 119.946 2.500 RESID 600 (E): HA 4.166 4.166 4.086 0.080 RESID 600 (E): C 178.550 178.550 179.222 -0.672 RESID 600 (E): CA 59.731 59.731 59.411 0.320 RESID 600 (E): CB 30.269 30.269 29.540 0.729 RESID 600 (E): H 8.948 8.948 7.856 1.092 RESID 601 (Q): N 116.068 116.068 117.736 -1.668 RESID 601 (Q): HA 3.951 3.951 4.072 -0.121 RESID 601 (Q): C 178.277 178.277 178.629 -0.352 RESID 601 (Q): CA 58.526 58.526 58.354 0.172 RESID 601 (Q): CB 28.622 28.622 28.438 0.184 RESID 601 (Q): H 8.109 8.109 8.107 0.002 RESID 602 (V): N 116.121 116.121 118.208 -2.087 RESID 602 (V): HA 3.805 3.805 3.925 -0.120 RESID 602 (V): C 177.423 177.423 177.210 0.213 RESID 602 (V): CA 65.105 65.105 64.575 0.530 RESID 602 (V): CB 33.177 33.177 31.839 1.338 RESID 602 (V): H 7.171 7.171 7.528 -0.357 RESID 603 (C): N 114.504 114.504 114.983 -0.479 RESID 603 (C): HA 3.998 3.998 4.293 -0.295 RESID 603 (C): C 176.503 176.503 176.516 -0.013 RESID 603 (C): CA 63.325 63.325 60.399 2.926 RESID 603 (C): CB 28.665 28.665 28.284 0.381 RESID 603 (C): H 8.138 8.138 8.077 0.061 RESID 604 (N): N 119.915 119.915 121.503 -1.588 RESID 604 (N): HA 4.574 4.574 4.515 0.059 RESID 604 (N): CA 57.815 57.815 57.575 0.240 RESID 604 (N): CB 35.815 35.815 36.422 -0.607 RESID 604 (N): H 9.045 9.045 8.820 0.225 RESID 605 (P): HA 4.271 4.271 4.266 0.005 RESID 605 (P): C 177.471 177.471 177.292 0.179 RESID 605 (P): CA 65.670 65.670 65.225 0.445 RESID 605 (P): CB 31.588 31.588 31.266 0.322 RESID 606 (I): N 115.752 115.752 114.248 1.504 RESID 606 (I): HA 3.818 3.818 4.061 -0.243 RESID 606 (I): C 177.032 177.032 177.964 -0.932 RESID 606 (I): CA 63.318 63.318 63.658 -0.340 RESID 606 (I): CB 39.624 39.624 38.371 1.253 RESID 606 (I): H 6.851 6.851 7.386 -0.535 RESID 607 (I): N 116.042 116.042 122.611 -6.569 RESID 607 (I): HA 4.006 4.006 3.797 0.209 RESID 607 (I): C 177.236 177.236 178.554 -1.318 RESID 607 (I): CA 61.726 61.726 63.949 -2.223 RESID 607 (I): CB 38.302 38.302 37.255 1.047 RESID 607 (I): H 8.032 8.032 8.782 -0.750 RESID 608 (S): N 115.855 115.855 116.270 -0.415 RESID 608 (S): HA 4.277 4.277 4.326 -0.049 RESID 608 (S): C 175.111 175.111 175.403 -0.292 RESID 608 (S): CA 60.134 60.134 60.451 -0.317 RESID 608 (S): CB 63.480 63.480 63.005 0.475 RESID 608 (S): H 8.001 8.001 8.682 -0.681 RESID 609 (G): N 109.991 109.991 107.548 2.443 RESID 609 (G): C 173.508 173.508 173.445 0.063 RESID 609 (G): CA 45.315 45.315 45.018 0.297 RESID 609 (G): H 7.924 7.924 7.870 0.054 N HA C CA CB H RESID 539 (K): 2.842 -0.130 -1.040 1.183 0.710 0.260 RESID 540 (N): -0.666 -0.057 -0.016 -0.155 0.481 0.217 RESID 541 (A): -0.859 0.068 1.136 -0.143 -0.463 0.676 RESID 542 (L): 0.621 0.087 -1.940 -0.152 0.309 -0.849 RESID 543 (E): -0.558 -0.522 -1.319 0.139 0.750 -0.019 RESID 544 (S): -3.585 0.014 -0.505 -0.188 -0.112 0.165 RESID 545 (Y): -0.793 0.169 -0.159 -0.190 0.674 -0.700 RESID 546 (A): -1.725 -0.389 -0.198 0.756 -0.584 -0.128 RESID 547 (F): -2.459 0.074 1.224 -1.227 -0.440 -0.540 RESID 548 (N): 2.372 0.082 0.740 -1.187 -0.434 -0.290 RESID 549 (M): 3.598 0.115 -1.136 -0.409 1.198 0.032 RESID 550 (K): -0.611 -0.169 -1.001 -0.051 0.641 -0.638 RESID 551 (S): -3.217 -0.138 0.367 -0.019 -0.145 -0.640 RESID 552 (A): 0.010 -0.042 0.649 0.432 -0.347 0.194 RESID 553 (V): -4.080 0.145 -1.172 -1.266 -0.323 -0.053 RESID 554 (E): 0.846 -0.050 0.378 0.492 0.582 -0.372 RESID 555 (D): 0.155 -0.136 0.952 1.882 0.441 -0.296 RESID 556 (E): 3.157 -0.196 1.424 1.372 0.179 0.210 RESID 557 (G): 2.359 ----- -0.529 0.933 ----- 0.525 RESID 558 (L): -3.298 0.176 0.134 -1.328 0.296 -0.959 RESID 559 (K): 3.325 -0.173 0.208 -0.199 0.495 -0.465 RESID 560 (G): 6.149 ----- -0.612 0.589 ----- 1.082 RESID 561 (K): -0.324 -0.103 -0.819 0.292 0.240 0.300 RESID 562 (I): -3.049 0.322 0.263 -0.605 0.279 -0.366 RESID 563 (S): 4.052 -0.108 -1.140 0.110 0.561 0.822 RESID 564 (E): -4.736 -0.106 1.355 -0.202 0.031 -0.079 RESID 565 (A): -1.007 0.020 1.007 -0.530 0.394 0.698 RESID 566 (D): 2.239 0.098 -0.760 -0.519 -0.576 0.270 RESID 567 (K): -0.129 -0.262 -1.236 0.697 0.176 -0.035 RESID 568 (K): -0.738 -0.112 -1.516 -0.412 -0.014 -0.662 RESID 569 (K): -1.301 -0.068 1.089 0.690 0.608 -0.225 RESID 570 (V): -2.738 -0.278 0.560 1.031 0.430 -0.531 RESID 571 (L): -0.543 -0.033 1.656 0.082 -0.060 0.365 RESID 572 (D): 0.751 0.013 0.744 -0.662 -1.287 0.943 RESID 573 (K): 0.991 0.174 0.041 -1.764 -0.815 -0.444 RESID 574 (C): -0.827 -0.256 -0.488 1.362 -0.268 0.118 RESID 575 (Q): -0.982 -0.018 -0.380 -0.329 -0.106 -0.163 RESID 576 (E): 1.106 -0.081 0.462 0.147 0.360 0.063 RESID 577 (V): -0.246 -0.120 -0.864 1.446 -0.426 0.060 RESID 578 (I): 1.819 -0.019 0.533 -0.653 0.091 0.037 RESID 579 (S): 0.358 0.010 0.364 0.419 -0.199 0.249 RESID 580 (W): 0.489 -0.384 1.278 1.040 -0.944 0.313 RESID 581 (L): 2.727 -0.216 0.703 0.329 0.691 0.535 RESID 582 (D): 0.657 -0.108 -0.820 0.100 -0.019 -0.089 RESID 583 (A): -2.029 0.080 -0.098 -1.436 0.542 -0.251 RESID 584 (N): 1.639 -0.165 -0.273 1.241 0.607 -0.602 RESID 585 (T): -0.606 -0.271 0.467 1.598 0.439 -0.031 RESID 586 (L): 0.617 0.059 -0.288 -0.126 0.780 0.525 RESID 587 (A): -0.187 -0.095 -0.655 0.931 0.023 0.022 RESID 588 (E): -1.273 -0.097 -0.211 -0.028 0.483 0.141 RESID 589 (K): 0.212 -0.139 0.374 0.408 0.656 0.018 RESID 590 (D): -2.561 0.058 0.310 -0.892 0.246 0.043 RESID 591 (E): -0.046 -0.115 0.737 0.616 0.492 -0.012 RESID 592 (F): -1.625 -0.250 0.231 -0.079 0.337 0.060 RESID 593 (E): -0.972 0.163 -0.649 -0.559 0.244 -0.521 RESID 594 (H): -0.134 -0.067 0.235 0.581 -0.753 -0.008 RESID 595 (K): -1.195 -0.296 -0.295 -1.145 -0.909 -0.218 RESID 596 (R): 0.981 -0.075 -0.410 0.423 -0.172 -0.358 RESID 597 (K): 0.085 -0.140 0.087 0.716 0.260 0.377 RESID 598 (E): -1.626 -0.071 0.282 0.176 0.873 -0.168 RESID 599 (L): -0.058 0.050 0.328 0.060 0.531 -0.765 RESID 600 (E): 2.500 0.080 -0.672 0.320 0.729 1.092 RESID 601 (Q): -1.668 -0.121 -0.352 0.172 0.184 0.002 RESID 602 (V): -2.087 -0.120 0.213 0.530 1.338 -0.357 RESID 603 (C): -0.479 -0.295 -0.013 2.926 0.381 0.061 RESID 604 (N): -1.588 0.059 ----- 0.240 -0.607 0.225 RESID 605 (P): ----- 0.005 0.179 0.445 0.322 ----- RESID 606 (I): 1.504 -0.243 -0.932 -0.340 1.253 -0.535 RESID 607 (I): -6.569 0.209 -1.318 -2.223 1.047 -0.750 RESID 608 (S): -0.415 -0.049 -0.292 -0.317 0.475 -0.681 RESID 609 (G): 2.443 ----- 0.063 0.297 ----- 0.054 DATA CS_STAT_INFO N RMS: 2.174 ppm Count: 71 Average Difference: 0.141 +/- 2.185 ppm DATA CS_STAT_INFO HA RMS: 0.172 ppm Count: 75 Average Difference: 0.073 +/- 0.157 ppm DATA CS_STAT_INFO C RMS: 0.783 ppm Count: 71 Average Difference: 0.036 +/- 0.788 ppm DATA CS_STAT_INFO CA RMS: 0.866 ppm Count: 72 Average Difference: -0.111 +/- 0.864 ppm DATA CS_STAT_INFO CB RMS: 0.571 ppm Count: 69 Average Difference: -0.190 +/- 0.543 ppm DATA CS_STAT_INFO HN RMS: 0.455 ppm Count: 71 Average Difference: 0.037 +/- 0.456 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 125.735 1.605 RESID 538 (A): HA 4.107 4.107 3.867 0.240 RESID 538 (A): C 179.658 179.658 177.982 1.676 RESID 538 (A): CA 54.791 54.791 54.126 0.666 RESID 538 (A): CB 18.607 18.607 18.380 0.227 RESID 538 (A): H 8.781 8.781 8.351 0.430 RESID 539 (K): N 120.439 120.439 118.058 2.381 RESID 539 (K): HA 3.265 3.265 3.579 -0.314 RESID 539 (K): C 177.428 177.428 178.175 -0.747 RESID 539 (K): CA 59.741 59.741 58.576 1.165 RESID 539 (K): CB 32.242 32.242 31.779 0.463 RESID 539 (K): H 8.006 8.006 7.480 0.526 RESID 540 (N): N 117.109 117.109 117.911 -0.802 RESID 540 (N): HA 4.381 4.381 4.395 -0.014 RESID 540 (N): C 177.598 177.598 177.363 0.235 RESID 540 (N): CA 55.758 55.758 56.692 -0.934 RESID 540 (N): CB 38.286 38.286 38.367 -0.081 RESID 540 (N): H 7.789 7.789 7.658 0.131 RESID 541 (A): N 122.489 122.489 123.718 -1.229 RESID 541 (A): HA 4.104 4.104 4.116 -0.012 RESID 541 (A): C 180.393 180.393 180.071 0.322 RESID 541 (A): CA 55.036 55.036 55.193 -0.157 RESID 541 (A): CB 18.155 18.155 18.332 -0.177 RESID 541 (A): H 8.209 8.209 7.460 0.749 RESID 542 (L): N 120.603 120.603 119.738 0.865 RESID 542 (L): HA 4.193 4.193 4.105 0.088 RESID 542 (L): C 177.015 177.015 179.034 -2.019 RESID 542 (L): CA 57.955 57.955 58.067 -0.112 RESID 542 (L): CB 41.223 41.223 40.921 0.302 RESID 542 (L): H 7.775 7.775 8.354 -0.579 RESID 543 (E): N 119.550 119.550 119.878 -0.328 RESID 543 (E): HA 3.555 3.555 4.152 -0.597 RESID 543 (E): C 177.949 177.949 179.140 -1.191 RESID 543 (E): CA 60.312 60.312 60.203 0.109 RESID 543 (E): CB 30.425 30.425 29.880 0.545 RESID 543 (E): H 8.418 8.418 8.860 -0.442 RESID 544 (S): N 112.181 112.181 116.425 -4.244 RESID 544 (S): HA 4.192 4.192 4.221 -0.029 RESID 544 (S): C 176.285 176.285 176.684 -0.399 RESID 544 (S): CA 61.890 61.890 62.203 -0.313 RESID 544 (S): CB 63.000 63.000 63.041 -0.041 RESID 544 (S): H 8.313 8.313 8.183 0.130 RESID 545 (Y): N 122.309 122.309 123.477 -1.168 RESID 545 (Y): HA 4.389 4.389 4.138 0.251 RESID 545 (Y): C 177.193 177.193 177.036 0.157 RESID 545 (Y): CA 61.342 61.342 61.624 -0.282 RESID 545 (Y): CB 38.887 38.887 38.340 0.547 RESID 545 (Y): H 7.811 7.811 8.224 -0.413 RESID 546 (A): N 120.404 120.404 122.111 -1.707 RESID 546 (A): HA 3.789 3.789 4.175 -0.386 RESID 546 (A): C 179.480 179.480 179.678 -0.198 RESID 546 (A): CA 55.688 55.688 54.904 0.784 RESID 546 (A): CB 17.626 17.626 18.223 -0.597 RESID 546 (A): H 8.456 8.456 8.629 -0.173 RESID 547 (F): N 116.158 116.158 118.500 -2.342 RESID 547 (F): HA 4.145 4.145 4.099 0.046 RESID 547 (F): C 179.133 179.133 177.919 1.214 RESID 547 (F): CA 61.413 61.413 62.703 -1.290 RESID 547 (F): CB 38.280 38.280 38.671 -0.391 RESID 547 (F): H 8.430 8.430 9.120 -0.690 RESID 548 (N): N 120.231 120.231 118.455 1.776 RESID 548 (N): HA 4.419 4.419 4.472 -0.053 RESID 548 (N): C 178.326 178.326 177.971 0.355 RESID 548 (N): CA 55.952 55.952 56.355 -0.403 RESID 548 (N): CB 37.954 37.954 38.138 -0.184 RESID 548 (N): H 8.654 8.654 8.575 0.079 RESID 549 (M): N 121.990 121.990 118.570 3.420 RESID 549 (M): HA 4.278 4.278 4.235 0.043 RESID 549 (M): C 176.929 176.929 178.231 -1.302 RESID 549 (M): CA 57.182 57.182 57.688 -0.506 RESID 549 (M): CB 32.998 32.998 31.844 1.154 RESID 549 (M): H 8.331 8.331 8.174 0.157 RESID 550 (K): N 119.946 119.946 121.266 -1.320 RESID 550 (K): HA 3.715 3.715 3.868 -0.153 RESID 550 (K): C 177.879 177.879 178.929 -1.050 RESID 550 (K): CA 59.971 59.971 60.212 -0.241 RESID 550 (K): CB 32.810 32.810 32.126 0.684 RESID 550 (K): H 7.731 7.731 8.488 -0.757 RESID 551 (S): N 111.477 111.477 114.763 -3.286 RESID 551 (S): HA 4.093 4.093 4.235 -0.142 RESID 551 (S): C 177.031 177.031 176.345 0.686 RESID 551 (S): CA 61.173 61.173 61.103 0.070 RESID 551 (S): CB 63.007 63.007 63.090 -0.083 RESID 551 (S): H 7.766 7.766 8.403 -0.637 RESID 552 (A): N 123.689 123.689 122.925 0.764 RESID 552 (A): HA 4.083 4.083 4.144 -0.061 RESID 552 (A): C 180.384 180.384 179.868 0.516 RESID 552 (A): CA 55.288 55.288 54.714 0.574 RESID 552 (A): CB 18.165 18.165 18.712 -0.547 RESID 552 (A): H 8.089 8.089 7.852 0.237 RESID 553 (V): N 109.294 109.294 113.726 -4.432 RESID 553 (V): HA 4.016 4.016 3.902 0.114 RESID 553 (V): C 176.352 176.352 177.872 -1.520 RESID 553 (V): CA 63.758 63.758 65.107 -1.349 RESID 553 (V): CB 31.652 31.652 31.912 -0.260 RESID 553 (V): H 7.560 7.560 7.655 -0.095 RESID 554 (E): N 118.414 118.414 118.460 -0.046 RESID 554 (E): HA 4.215 4.215 4.262 -0.047 RESID 554 (E): C 176.794 176.794 176.403 0.391 RESID 554 (E): CA 56.744 56.744 56.483 0.261 RESID 554 (E): CB 30.159 30.159 29.160 0.999 RESID 554 (E): H 7.389 7.389 7.989 -0.600 RESID 555 (D): N 120.735 120.735 120.529 0.206 RESID 555 (D): HA 4.367 4.367 4.496 -0.129 RESID 555 (D): C 178.171 178.171 177.211 0.960 RESID 555 (D): CA 55.867 55.867 54.705 1.162 RESID 555 (D): CB 42.874 42.874 42.107 0.767 RESID 555 (D): H 7.224 7.224 7.333 -0.109 RESID 556 (E): N 126.927 126.927 123.914 3.013 RESID 556 (E): HA 3.981 3.981 4.128 -0.147 RESID 556 (E): C 178.691 178.691 176.291 2.400 RESID 556 (E): CA 59.144 59.144 57.740 1.404 RESID 556 (E): CB 29.550 29.550 28.800 0.750 RESID 556 (E): H 9.007 9.007 8.767 0.240 RESID 557 (G): N 108.255 108.255 106.831 1.424 RESID 557 (G): C 175.344 175.344 175.219 0.125 RESID 557 (G): CA 46.408 46.408 44.968 1.440 RESID 557 (G): H 9.031 9.031 8.432 0.599 RESID 558 (L): N 119.463 119.463 121.204 -1.741 RESID 558 (L): HA 4.346 4.346 4.460 -0.114 RESID 558 (L): C 177.893 177.893 175.876 2.017 RESID 558 (L): CA 54.920 54.920 54.199 0.721 RESID 558 (L): CB 42.386 42.386 42.677 -0.291 RESID 558 (L): H 7.606 7.606 7.663 -0.057 RESID 559 (K): N 120.994 120.994 119.409 1.585 RESID 559 (K): HA 4.072 4.072 4.135 -0.063 RESID 559 (K): C 177.830 177.830 177.054 0.776 RESID 559 (K): CA 58.477 58.477 57.496 0.981 RESID 559 (K): CB 32.359 32.359 31.904 0.456 RESID 559 (K): H 7.572 7.572 7.368 0.204 RESID 560 (G): N 111.895 111.895 115.421 -3.526 RESID 560 (G): C 174.451 174.451 175.285 -0.834 RESID 560 (G): CA 45.586 45.586 45.163 0.423 RESID 560 (G): H 8.770 8.770 8.679 0.091 RESID 561 (K): N 118.925 118.925 121.508 -2.583 RESID 561 (K): HA 4.336 4.336 4.192 0.144 RESID 561 (K): C 175.860 175.860 177.048 -1.188 RESID 561 (K): CA 56.866 56.866 57.779 -0.912 RESID 561 (K): CB 34.201 34.201 33.070 1.131 RESID 561 (K): H 8.116 8.116 7.871 0.245 RESID 562 (I): N 116.463 116.463 119.570 -3.107 RESID 562 (I): HA 4.498 4.498 4.241 0.257 RESID 562 (I): C 174.838 174.838 174.450 0.388 RESID 562 (I): CA 59.388 59.388 60.184 -0.796 RESID 562 (I): CB 40.669 40.669 40.142 0.527 RESID 562 (I): H 7.430 7.430 7.379 0.051 RESID 563 (S): N 124.501 124.501 120.920 3.581 RESID 563 (S): HA 4.404 4.404 4.456 -0.052 RESID 563 (S): C 174.870 174.870 175.612 -0.742 RESID 563 (S): CA 57.432 57.432 57.427 0.005 RESID 563 (S): CB 64.793 64.793 64.237 0.556 RESID 563 (S): H 9.375 9.375 8.693 0.682 RESID 564 (E): N 122.048 122.048 126.455 -4.407 RESID 564 (E): HA 3.900 3.900 4.013 -0.113 RESID 564 (E): C 179.396 179.396 177.999 1.397 RESID 564 (E): CA 59.714 59.714 59.025 0.689 RESID 564 (E): CB 29.218 29.218 29.313 -0.095 RESID 564 (E): H 8.970 8.970 9.028 -0.058 RESID 565 (A): N 120.829 120.829 122.670 -1.841 RESID 565 (A): HA 4.046 4.046 4.020 0.026 RESID 565 (A): C 180.524 180.524 179.413 1.111 RESID 565 (A): CA 55.038 55.038 55.409 -0.371 RESID 565 (A): CB 18.463 18.463 18.011 0.452 RESID 565 (A): H 8.465 8.465 7.810 0.655 RESID 566 (D): N 121.111 121.111 119.047 2.064 RESID 566 (D): HA 4.439 4.439 4.321 0.118 RESID 566 (D): C 177.738 177.738 178.522 -0.784 RESID 566 (D): CA 57.306 57.306 57.818 -0.512 RESID 566 (D): CB 39.955 39.955 40.505 -0.550 RESID 566 (D): H 7.835 7.835 7.690 0.145 RESID 567 (K): N 121.278 121.278 121.172 0.106 RESID 567 (K): HA 3.593 3.593 3.866 -0.273 RESID 567 (K): C 177.700 177.700 178.838 -1.138 RESID 567 (K): CA 60.553 60.553 59.835 0.718 RESID 567 (K): CB 32.596 32.596 32.412 0.184 RESID 567 (K): H 8.379 8.379 8.273 0.106 RESID 568 (K): N 117.531 117.531 118.430 -0.899 RESID 568 (K): HA 3.839 3.839 3.960 -0.121 RESID 568 (K): C 177.391 177.391 178.896 -1.505 RESID 568 (K): CA 59.407 59.407 59.801 -0.394 RESID 568 (K): CB 32.481 32.481 32.514 -0.034 RESID 568 (K): H 7.846 7.846 8.484 -0.638 RESID 569 (K): N 118.376 118.376 119.725 -1.349 RESID 569 (K): HA 3.999 3.999 4.050 -0.051 RESID 569 (K): C 180.064 180.064 178.979 1.085 RESID 569 (K): CA 59.953 59.953 59.331 0.622 RESID 569 (K): CB 32.854 32.854 32.200 0.654 RESID 569 (K): H 7.647 7.647 8.043 -0.396 RESID 570 (V): N 118.353 118.353 120.905 -2.552 RESID 570 (V): HA 3.474 3.474 3.756 -0.282 RESID 570 (V): C 178.019 178.019 177.452 0.567 RESID 570 (V): CA 66.952 66.952 65.925 1.027 RESID 570 (V): CB 32.533 32.533 32.112 0.421 RESID 570 (V): H 7.638 7.638 7.922 -0.284 RESID 571 (L): N 120.671 120.671 121.270 -0.599 RESID 571 (L): HA 3.790 3.790 3.846 -0.056 RESID 571 (L): C 180.444 180.444 178.987 1.457 RESID 571 (L): CA 58.913 58.913 58.694 0.219 RESID 571 (L): CB 41.208 41.208 41.344 -0.136 RESID 571 (L): H 8.693 8.693 8.347 0.346 RESID 572 (D): N 120.071 120.071 119.182 0.889 RESID 572 (D): HA 4.319 4.319 4.281 0.038 RESID 572 (D): C 179.345 179.345 178.528 0.817 RESID 572 (D): CA 57.283 57.283 57.730 -0.447 RESID 572 (D): CB 39.676 39.676 40.846 -1.169 RESID 572 (D): H 9.265 9.265 8.464 0.801 RESID 573 (K): N 121.858 121.858 120.189 1.669 RESID 573 (K): HA 4.260 4.260 4.130 0.130 RESID 573 (K): C 178.856 178.856 178.812 0.044 RESID 573 (K): CA 57.061 57.061 58.666 -1.605 RESID 573 (K): CB 30.986 30.986 31.907 -0.920 RESID 573 (K): H 7.674 7.674 7.970 -0.296 RESID 574 (C): N 117.635 117.635 118.669 -1.034 RESID 574 (C): HA 3.863 3.863 4.125 -0.262 RESID 574 (C): C 176.479 176.479 177.011 -0.532 RESID 574 (C): CA 65.570 65.570 64.243 1.327 RESID 574 (C): CB 26.680 26.680 26.996 -0.316 RESID 574 (C): H 8.818 8.818 8.715 0.103 RESID 575 (Q): N 118.089 118.089 118.879 -0.790 RESID 575 (Q): HA 3.959 3.959 4.018 -0.059 RESID 575 (Q): C 178.023 178.023 178.551 -0.528 RESID 575 (Q): CA 58.669 58.669 58.957 -0.288 RESID 575 (Q): CB 28.090 28.090 28.157 -0.067 RESID 575 (Q): H 8.203 8.203 8.321 -0.118 RESID 576 (E): N 121.535 121.535 120.557 0.978 RESID 576 (E): HA 3.992 3.992 4.090 -0.098 RESID 576 (E): C 179.586 179.586 179.115 0.471 RESID 576 (E): CA 59.889 59.889 59.714 0.175 RESID 576 (E): CB 30.013 30.013 29.572 0.441 RESID 576 (E): H 8.074 8.074 7.815 0.259 RESID 577 (V): N 120.038 120.038 120.341 -0.303 RESID 577 (V): HA 3.711 3.711 3.815 -0.104 RESID 577 (V): C 177.102 177.102 178.055 -0.953 RESID 577 (V): CA 67.120 67.120 65.708 1.412 RESID 577 (V): CB 31.532 31.532 31.937 -0.405 RESID 577 (V): H 8.144 8.144 7.946 0.198 RESID 578 (I): N 122.306 122.306 120.239 2.067 RESID 578 (I): HA 3.697 3.697 3.776 -0.079 RESID 578 (I): C 178.491 178.491 178.124 0.367 RESID 578 (I): CA 65.618 65.618 66.116 -0.498 RESID 578 (I): CB 37.687 37.687 37.715 -0.028 RESID 578 (I): H 8.504 8.504 8.540 -0.036 RESID 579 (S): N 115.928 115.928 115.678 0.250 RESID 579 (S): HA 4.265 4.265 4.289 -0.024 RESID 579 (S): C 177.129 177.129 176.367 0.762 RESID 579 (S): CA 62.208 62.208 61.489 0.719 RESID 579 (S): CB 62.906 62.906 62.982 -0.076 RESID 579 (S): H 8.562 8.562 8.322 0.240 RESID 580 (W): N 124.917 124.917 123.741 1.176 RESID 580 (W): HA 4.041 4.041 4.425 -0.384 RESID 580 (W): C 179.278 179.278 177.821 1.457 RESID 580 (W): CA 62.505 62.505 61.258 1.247 RESID 580 (W): CB 28.518 28.518 29.708 -1.190 RESID 580 (W): H 8.406 8.406 7.994 0.412 RESID 581 (L): N 122.211 122.211 119.793 2.418 RESID 581 (L): HA 3.656 3.656 3.883 -0.227 RESID 581 (L): C 179.119 179.119 178.739 0.380 RESID 581 (L): CA 58.434 58.434 58.061 0.373 RESID 581 (L): CB 42.539 42.539 41.804 0.735 RESID 581 (L): H 9.012 9.012 8.781 0.231 RESID 582 (D): N 117.724 117.724 117.622 0.102 RESID 582 (D): HA 4.278 4.278 4.368 -0.090 RESID 582 (D): C 177.154 177.154 177.910 -0.756 RESID 582 (D): CA 56.794 56.794 57.008 -0.214 RESID 582 (D): CB 41.189 41.189 41.092 0.097 RESID 582 (D): H 7.665 7.665 7.862 -0.197 RESID 583 (A): N 118.604 118.604 119.922 -1.318 RESID 583 (A): HA 4.288 4.288 4.193 0.095 RESID 583 (A): C 177.776 177.776 177.985 -0.209 RESID 583 (A): CA 52.353 52.353 53.671 -1.318 RESID 583 (A): CB 19.893 19.893 19.293 0.601 RESID 583 (A): H 7.129 7.129 7.300 -0.171 RESID 584 (N): N 118.883 118.883 116.424 2.459 RESID 584 (N): HA 4.671 4.671 4.857 -0.186 RESID 584 (N): C 174.761 174.761 175.248 -0.487 RESID 584 (N): CA 52.848 52.848 51.764 1.084 RESID 584 (N): CB 37.968 37.968 38.249 -0.281 RESID 584 (N): H 7.284 7.284 7.871 -0.587 RESID 585 (T): N 112.258 112.258 114.352 -2.094 RESID 585 (T): HA 3.967 3.967 4.296 -0.329 RESID 585 (T): C 175.787 175.787 174.834 0.953 RESID 585 (T): CA 65.175 65.175 64.509 0.666 RESID 585 (T): CB 69.336 69.336 68.980 0.356 RESID 585 (T): H 7.615 7.615 8.102 -0.487 RESID 586 (L): N 120.550 120.550 118.900 1.650 RESID 586 (L): HA 4.543 4.543 4.630 -0.087 RESID 586 (L): C 176.635 176.635 176.793 -0.158 RESID 586 (L): CA 53.961 53.961 53.257 0.704 RESID 586 (L): CB 41.072 41.072 40.751 0.321 RESID 586 (L): H 8.254 8.254 7.601 0.653 RESID 587 (A): N 123.048 123.048 122.539 0.509 RESID 587 (A): HA 4.076 4.076 4.122 -0.046 RESID 587 (A): C 176.356 176.356 177.592 -1.236 RESID 587 (A): CA 52.596 52.596 52.203 0.393 RESID 587 (A): CB 19.431 19.431 19.393 0.038 RESID 587 (A): H 7.124 7.124 7.270 -0.146 RESID 588 (E): N 118.471 118.471 120.548 -2.077 RESID 588 (E): HA 4.360 4.360 4.483 -0.123 RESID 588 (E): C 177.945 177.945 178.352 -0.407 RESID 588 (E): CA 55.737 55.737 55.857 -0.120 RESID 588 (E): CB 31.199 31.199 30.948 0.251 RESID 588 (E): H 8.429 8.429 8.969 -0.540 RESID 589 (K): N 121.635 121.635 122.082 -0.447 RESID 589 (K): HA 4.150 4.150 4.218 -0.068 RESID 589 (K): C 178.445 178.445 178.106 0.339 RESID 589 (K): CA 60.707 60.707 60.230 0.477 RESID 589 (K): CB 32.790 32.790 32.099 0.692 RESID 589 (K): H 8.763 8.763 8.822 -0.059 RESID 590 (D): N 116.537 116.537 117.368 -0.831 RESID 590 (D): HA 4.320 4.320 4.292 0.028 RESID 590 (D): C 178.649 178.649 178.372 0.277 RESID 590 (D): CA 57.012 57.012 57.128 -0.116 RESID 590 (D): CB 40.089 40.089 39.625 0.464 RESID 590 (D): H 8.814 8.814 8.848 -0.034 RESID 591 (E): N 119.611 119.611 120.947 -1.336 RESID 591 (E): HA 4.065 4.065 4.163 -0.098 RESID 591 (E): C 179.582 179.582 178.741 0.841 RESID 591 (E): CA 59.513 59.513 59.268 0.245 RESID 591 (E): CB 29.813 29.813 29.670 0.143 RESID 591 (E): H 7.785 7.785 7.820 -0.035 RESID 592 (F): N 117.509 117.509 118.577 -1.068 RESID 592 (F): HA 4.225 4.225 4.355 -0.130 RESID 592 (F): C 178.436 178.436 178.108 0.328 RESID 592 (F): CA 61.611 61.611 61.507 0.104 RESID 592 (F): CB 38.834 38.834 38.623 0.211 RESID 592 (F): H 7.443 7.443 7.521 -0.078 RESID 593 (E): N 118.501 118.501 119.392 -0.891 RESID 593 (E): HA 4.134 4.134 3.953 0.181 RESID 593 (E): C 178.855 178.855 179.428 -0.573 RESID 593 (E): CA 58.984 58.984 59.593 -0.608 RESID 593 (E): CB 29.067 29.067 28.870 0.197 RESID 593 (E): H 7.952 7.952 8.701 -0.749 RESID 594 (H): N 118.563 118.563 118.636 -0.073 RESID 594 (H): HA 4.213 4.213 4.257 -0.044 RESID 594 (H): C 177.856 177.856 177.550 0.306 RESID 594 (H): CA 59.268 59.268 59.034 0.234 RESID 594 (H): CB 29.037 29.037 29.777 -0.740 RESID 594 (H): H 8.126 8.126 8.239 -0.113 RESID 595 (K): N 119.034 119.034 120.156 -1.122 RESID 595 (K): HA 3.694 3.694 3.827 -0.133 RESID 595 (K): C 178.057 178.057 178.537 -0.480 RESID 595 (K): CA 57.147 57.147 58.564 -1.417 RESID 595 (K): CB 30.777 30.777 31.805 -1.028 RESID 595 (K): H 7.733 7.733 7.661 0.072 RESID 596 (R): N 120.071 120.071 119.459 0.612 RESID 596 (R): HA 3.648 3.648 3.720 -0.072 RESID 596 (R): C 177.921 177.921 178.111 -0.190 RESID 596 (R): CA 60.178 60.178 59.908 0.270 RESID 596 (R): CB 29.805 29.805 30.026 -0.221 RESID 596 (R): H 8.167 8.167 8.421 -0.254 RESID 597 (K): N 118.731 118.731 118.425 0.306 RESID 597 (K): HA 3.886 3.886 4.205 -0.319 RESID 597 (K): C 178.963 178.963 179.575 -0.612 RESID 597 (K): CA 59.237 59.237 58.370 0.867 RESID 597 (K): CB 31.899 31.899 31.624 0.275 RESID 597 (K): H 7.948 7.948 7.723 0.225 RESID 598 (E): N 118.881 118.881 119.962 -1.081 RESID 598 (E): HA 3.876 3.876 3.966 -0.090 RESID 598 (E): C 179.408 179.408 179.057 0.351 RESID 598 (E): CA 59.385 59.385 59.157 0.228 RESID 598 (E): CB 30.403 30.403 29.526 0.877 RESID 598 (E): H 7.794 7.794 7.715 0.079 RESID 599 (L): N 119.904 119.904 120.388 -0.484 RESID 599 (L): HA 4.070 4.070 3.946 0.124 RESID 599 (L): C 178.814 178.814 179.233 -0.419 RESID 599 (L): CA 57.996 57.996 57.973 0.023 RESID 599 (L): CB 42.020 42.020 41.354 0.666 RESID 599 (L): H 7.800 7.800 8.223 -0.423 RESID 600 (E): N 122.446 122.446 119.832 2.614 RESID 600 (E): HA 4.166 4.166 4.100 0.066 RESID 600 (E): C 178.550 178.550 179.216 -0.666 RESID 600 (E): CA 59.731 59.731 59.487 0.244 RESID 600 (E): CB 30.269 30.269 29.405 0.864 RESID 600 (E): H 8.948 8.948 8.420 0.528 RESID 601 (Q): N 116.068 116.068 118.105 -2.037 RESID 601 (Q): HA 3.951 3.951 4.062 -0.111 RESID 601 (Q): C 178.277 178.277 178.407 -0.130 RESID 601 (Q): CA 58.526 58.526 58.406 0.120 RESID 601 (Q): CB 28.622 28.622 28.703 -0.081 RESID 601 (Q): H 8.109 8.109 7.679 0.430 RESID 602 (V): N 116.121 116.121 118.369 -2.248 RESID 602 (V): HA 3.805 3.805 3.932 -0.127 RESID 602 (V): C 177.423 177.423 177.196 0.227 RESID 602 (V): CA 65.105 65.105 64.679 0.426 RESID 602 (V): CB 33.177 33.177 32.050 1.127 RESID 602 (V): H 7.171 7.171 7.607 -0.436 RESID 603 (C): N 114.504 114.504 115.151 -0.647 RESID 603 (C): HA 3.998 3.998 4.350 -0.352 RESID 603 (C): C 176.503 176.503 176.443 0.060 RESID 603 (C): CA 63.325 63.325 60.065 3.260 RESID 603 (C): CB 28.665 28.665 27.352 1.313 RESID 603 (C): H 8.138 8.138 8.144 -0.006 RESID 604 (N): N 119.915 119.915 121.968 -2.053 RESID 604 (N): HA 4.574 4.574 4.515 0.059 RESID 604 (N): CA 57.815 57.815 57.629 0.186 RESID 604 (N): CB 35.815 35.815 36.433 -0.618 RESID 604 (N): H 9.045 9.045 8.569 0.476 RESID 605 (P): HA 4.271 4.271 4.253 0.018 RESID 605 (P): C 177.471 177.471 177.400 0.071 RESID 605 (P): CA 65.670 65.670 65.310 0.360 RESID 605 (P): CB 31.588 31.588 31.284 0.304 RESID 606 (I): N 115.752 115.752 114.275 1.477 RESID 606 (I): HA 3.818 3.818 4.077 -0.259 RESID 606 (I): C 177.032 177.032 177.900 -0.868 RESID 606 (I): CA 63.318 63.318 63.582 -0.264 RESID 606 (I): CB 39.624 39.624 38.401 1.223 RESID 606 (I): H 6.851 6.851 7.365 -0.514 RESID 607 (I): N 116.042 116.042 122.556 -6.514 RESID 607 (I): HA 4.006 4.006 3.801 0.205 RESID 607 (I): C 177.236 177.236 178.381 -1.145 RESID 607 (I): CA 61.726 61.726 63.935 -2.209 RESID 607 (I): CB 38.302 38.302 37.378 0.924 RESID 607 (I): H 8.032 8.032 8.841 -0.809 RESID 608 (S): N 115.855 115.855 116.661 -0.806 RESID 608 (S): HA 4.277 4.277 4.326 -0.049 RESID 608 (S): C 175.111 175.111 175.650 -0.539 RESID 608 (S): CA 60.134 60.134 60.891 -0.756 RESID 608 (S): CB 63.480 63.480 63.212 0.268 RESID 608 (S): H 8.001 8.001 8.326 -0.325 RESID 609 (G): N 109.991 109.991 108.072 1.919 RESID 609 (G): C 173.508 173.508 173.471 0.037 RESID 609 (G): CA 45.315 45.315 44.738 0.577 RESID 609 (G): H 7.924 7.924 7.554 0.370 N HA C CA CB H RESID 539 (K): 2.381 -0.314 -0.747 1.165 0.463 0.526 RESID 540 (N): -0.802 -0.014 0.235 -0.934 -0.081 0.131 RESID 541 (A): -1.229 -0.012 0.322 -0.157 -0.177 0.749 RESID 542 (L): 0.865 0.088 -2.019 -0.112 0.302 -0.579 RESID 543 (E): -0.328 -0.597 -1.191 0.109 0.545 -0.442 RESID 544 (S): -4.244 -0.029 -0.399 -0.313 -0.041 0.130 RESID 545 (Y): -1.168 0.251 0.157 -0.282 0.547 -0.413 RESID 546 (A): -1.707 -0.386 -0.198 0.784 -0.597 -0.173 RESID 547 (F): -2.342 0.046 1.214 -1.290 -0.391 -0.690 RESID 548 (N): 1.776 -0.053 0.355 -0.403 -0.184 0.079 RESID 549 (M): 3.420 0.043 -1.302 -0.506 1.154 0.157 RESID 550 (K): -1.320 -0.153 -1.050 -0.241 0.684 -0.757 RESID 551 (S): -3.286 -0.142 0.686 0.070 -0.083 -0.637 RESID 552 (A): 0.764 -0.061 0.516 0.574 -0.547 0.237 RESID 553 (V): -4.432 0.114 -1.520 -1.349 -0.260 -0.095 RESID 554 (E): -0.046 -0.047 0.391 0.261 0.999 -0.600 RESID 555 (D): 0.206 -0.129 0.960 1.162 0.767 -0.109 RESID 556 (E): 3.013 -0.147 2.400 1.404 0.750 0.240 RESID 557 (G): 1.424 ----- 0.125 1.440 ----- 0.599 RESID 558 (L): -1.741 -0.114 2.017 0.721 -0.291 -0.057 RESID 559 (K): 1.585 -0.063 0.776 0.981 0.456 0.204 RESID 560 (G): -3.526 ----- -0.834 0.423 ----- 0.091 RESID 561 (K): -2.583 0.144 -1.188 -0.912 1.131 0.245 RESID 562 (I): -3.107 0.257 0.388 -0.796 0.527 0.051 RESID 563 (S): 3.581 -0.052 -0.742 0.005 0.556 0.682 RESID 564 (E): -4.407 -0.113 1.397 0.689 -0.095 -0.058 RESID 565 (A): -1.841 0.026 1.111 -0.371 0.452 0.655 RESID 566 (D): 2.064 0.118 -0.784 -0.512 -0.550 0.145 RESID 567 (K): 0.106 -0.273 -1.138 0.718 0.184 0.106 RESID 568 (K): -0.899 -0.121 -1.505 -0.394 -0.034 -0.638 RESID 569 (K): -1.349 -0.051 1.085 0.622 0.654 -0.396 RESID 570 (V): -2.552 -0.282 0.567 1.027 0.421 -0.284 RESID 571 (L): -0.599 -0.056 1.457 0.219 -0.136 0.346 RESID 572 (D): 0.889 0.038 0.817 -0.447 -1.169 0.801 RESID 573 (K): 1.669 0.130 0.044 -1.605 -0.920 -0.296 RESID 574 (C): -1.034 -0.262 -0.532 1.327 -0.316 0.103 RESID 575 (Q): -0.790 -0.059 -0.528 -0.288 -0.067 -0.118 RESID 576 (E): 0.978 -0.098 0.471 0.175 0.441 0.259 RESID 577 (V): -0.303 -0.104 -0.953 1.412 -0.405 0.198 RESID 578 (I): 2.067 -0.079 0.367 -0.498 -0.028 -0.036 RESID 579 (S): 0.250 -0.024 0.762 0.719 -0.076 0.240 RESID 580 (W): 1.176 -0.384 1.457 1.247 -1.190 0.412 RESID 581 (L): 2.418 -0.227 0.380 0.373 0.735 0.231 RESID 582 (D): 0.102 -0.090 -0.756 -0.214 0.097 -0.197 RESID 583 (A): -1.318 0.095 -0.209 -1.318 0.601 -0.171 RESID 584 (N): 2.459 -0.186 -0.487 1.084 -0.281 -0.587 RESID 585 (T): -2.094 -0.329 0.953 0.666 0.356 -0.487 RESID 586 (L): 1.650 -0.087 -0.158 0.704 0.321 0.653 RESID 587 (A): 0.509 -0.046 -1.236 0.393 0.038 -0.146 RESID 588 (E): -2.077 -0.123 -0.407 -0.120 0.251 -0.540 RESID 589 (K): -0.447 -0.068 0.339 0.477 0.692 -0.059 RESID 590 (D): -0.831 0.028 0.277 -0.116 0.464 -0.034 RESID 591 (E): -1.336 -0.098 0.841 0.245 0.143 -0.035 RESID 592 (F): -1.068 -0.130 0.328 0.104 0.211 -0.078 RESID 593 (E): -0.891 0.181 -0.573 -0.608 0.197 -0.749 RESID 594 (H): -0.073 -0.044 0.306 0.234 -0.740 -0.113 RESID 595 (K): -1.122 -0.133 -0.480 -1.417 -1.028 0.072 RESID 596 (R): 0.612 -0.072 -0.190 0.270 -0.221 -0.254 RESID 597 (K): 0.306 -0.319 -0.612 0.867 0.275 0.225 RESID 598 (E): -1.081 -0.090 0.351 0.228 0.877 0.079 RESID 599 (L): -0.484 0.124 -0.419 0.023 0.666 -0.423 RESID 600 (E): 2.614 0.066 -0.666 0.244 0.864 0.528 RESID 601 (Q): -2.037 -0.111 -0.130 0.120 -0.081 0.430 RESID 602 (V): -2.248 -0.127 0.227 0.426 1.127 -0.436 RESID 603 (C): -0.647 -0.352 0.060 3.260 1.313 -0.006 RESID 604 (N): -2.053 0.059 ----- 0.186 -0.618 0.476 RESID 605 (P): ----- 0.018 0.071 0.360 0.304 ----- RESID 606 (I): 1.477 -0.259 -0.868 -0.264 1.223 -0.514 RESID 607 (I): -6.514 0.205 -1.145 -2.209 0.924 -0.809 RESID 608 (S): -0.806 -0.049 -0.539 -0.756 0.268 -0.325 RESID 609 (G): 1.919 ----- 0.037 0.577 ----- 0.370 DATA CS_STAT_INFO N RMS: 2.043 ppm Count: 71 Average Difference: 0.407 +/- 2.016 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 75 Average Difference: 0.073 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.889 ppm Count: 71 Average Difference: -0.006 +/- 0.895 ppm DATA CS_STAT_INFO CA RMS: 0.859 ppm Count: 72 Average Difference: -0.143 +/- 0.853 ppm DATA CS_STAT_INFO CB RMS: 0.601 ppm Count: 69 Average Difference: -0.183 +/- 0.577 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 71 Average Difference: 0.021 +/- 0.403 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 122.751 4.589 RESID 538 (A): HA 4.107 4.107 4.009 0.098 RESID 538 (A): C 179.658 179.658 179.043 0.615 RESID 538 (A): CA 54.791 54.791 54.979 -0.188 RESID 538 (A): CB 18.607 18.607 18.378 0.229 RESID 538 (A): H 8.781 8.781 8.513 0.268 RESID 539 (K): N 120.439 120.439 117.372 3.067 RESID 539 (K): HA 3.265 3.265 3.467 -0.202 RESID 539 (K): C 177.428 177.428 178.192 -0.764 RESID 539 (K): CA 59.741 59.741 58.951 0.790 RESID 539 (K): CB 32.242 32.242 31.642 0.601 RESID 539 (K): H 8.006 8.006 7.273 0.733 RESID 540 (N): N 117.109 117.109 117.684 -0.575 RESID 540 (N): HA 4.381 4.381 4.411 -0.030 RESID 540 (N): C 177.598 177.598 177.690 -0.092 RESID 540 (N): CA 55.758 55.758 55.947 -0.189 RESID 540 (N): CB 38.286 38.286 37.794 0.492 RESID 540 (N): H 7.789 7.789 7.485 0.304 RESID 541 (A): N 122.489 122.489 123.295 -0.806 RESID 541 (A): HA 4.104 4.104 4.015 0.089 RESID 541 (A): C 180.393 180.393 179.340 1.053 RESID 541 (A): CA 55.036 55.036 55.254 -0.218 RESID 541 (A): CB 18.155 18.155 18.606 -0.451 RESID 541 (A): H 8.209 8.209 8.095 0.114 RESID 542 (L): N 120.603 120.603 119.604 0.999 RESID 542 (L): HA 4.193 4.193 4.088 0.105 RESID 542 (L): C 177.015 177.015 179.223 -2.208 RESID 542 (L): CA 57.955 57.955 58.221 -0.266 RESID 542 (L): CB 41.223 41.223 40.890 0.333 RESID 542 (L): H 7.775 7.775 8.460 -0.685 RESID 543 (E): N 119.550 119.550 120.362 -0.812 RESID 543 (E): HA 3.555 3.555 4.110 -0.555 RESID 543 (E): C 177.949 177.949 179.201 -1.252 RESID 543 (E): CA 60.312 60.312 60.153 0.159 RESID 543 (E): CB 30.425 30.425 29.675 0.750 RESID 543 (E): H 8.418 8.418 8.471 -0.053 RESID 544 (S): N 112.181 112.181 115.797 -3.616 RESID 544 (S): HA 4.192 4.192 4.135 0.057 RESID 544 (S): C 176.285 176.285 176.803 -0.518 RESID 544 (S): CA 61.890 61.890 61.755 0.135 RESID 544 (S): CB 63.000 63.000 63.222 -0.222 RESID 544 (S): H 8.313 8.313 8.121 0.192 RESID 545 (Y): N 122.309 122.309 123.307 -0.998 RESID 545 (Y): HA 4.389 4.389 4.481 -0.092 RESID 545 (Y): C 177.193 177.193 177.466 -0.273 RESID 545 (Y): CA 61.342 61.342 61.194 0.148 RESID 545 (Y): CB 38.887 38.887 38.264 0.623 RESID 545 (Y): H 7.811 7.811 8.345 -0.534 RESID 546 (A): N 120.404 120.404 122.234 -1.830 RESID 546 (A): HA 3.789 3.789 4.191 -0.402 RESID 546 (A): C 179.480 179.480 180.155 -0.675 RESID 546 (A): CA 55.688 55.688 54.876 0.812 RESID 546 (A): CB 17.626 17.626 18.236 -0.610 RESID 546 (A): H 8.456 8.456 8.704 -0.248 RESID 547 (F): N 116.158 116.158 119.095 -2.937 RESID 547 (F): HA 4.145 4.145 4.099 0.046 RESID 547 (F): C 179.133 179.133 177.943 1.190 RESID 547 (F): CA 61.413 61.413 62.992 -1.579 RESID 547 (F): CB 38.280 38.280 38.826 -0.546 RESID 547 (F): H 8.430 8.430 9.052 -0.622 RESID 548 (N): N 120.231 120.231 118.018 2.213 RESID 548 (N): HA 4.419 4.419 4.305 0.114 RESID 548 (N): C 178.326 178.326 177.605 0.721 RESID 548 (N): CA 55.952 55.952 56.646 -0.694 RESID 548 (N): CB 37.954 37.954 38.478 -0.524 RESID 548 (N): H 8.654 8.654 8.691 -0.037 RESID 549 (M): N 121.990 121.990 118.323 3.667 RESID 549 (M): HA 4.278 4.278 4.202 0.076 RESID 549 (M): C 176.929 176.929 178.032 -1.103 RESID 549 (M): CA 57.182 57.182 57.442 -0.260 RESID 549 (M): CB 32.998 32.998 31.813 1.185 RESID 549 (M): H 8.331 8.331 8.254 0.077 RESID 550 (K): N 119.946 119.946 121.086 -1.140 RESID 550 (K): HA 3.715 3.715 3.875 -0.160 RESID 550 (K): C 177.879 177.879 179.005 -1.126 RESID 550 (K): CA 59.971 59.971 60.222 -0.251 RESID 550 (K): CB 32.810 32.810 32.151 0.659 RESID 550 (K): H 7.731 7.731 8.414 -0.683 RESID 551 (S): N 111.477 111.477 114.842 -3.365 RESID 551 (S): HA 4.093 4.093 4.239 -0.146 RESID 551 (S): C 177.031 177.031 176.026 1.005 RESID 551 (S): CA 61.173 61.173 60.707 0.466 RESID 551 (S): CB 63.007 63.007 62.857 0.150 RESID 551 (S): H 7.766 7.766 8.382 -0.616 RESID 552 (A): N 123.689 123.689 122.208 1.481 RESID 552 (A): HA 4.083 4.083 4.143 -0.060 RESID 552 (A): C 180.384 180.384 180.219 0.165 RESID 552 (A): CA 55.288 55.288 54.645 0.643 RESID 552 (A): CB 18.165 18.165 18.746 -0.581 RESID 552 (A): H 8.089 8.089 7.692 0.397 RESID 553 (V): N 109.294 109.294 114.278 -4.984 RESID 553 (V): HA 4.016 4.016 3.865 0.151 RESID 553 (V): C 176.352 176.352 177.788 -1.436 RESID 553 (V): CA 63.758 63.758 65.184 -1.426 RESID 553 (V): CB 31.652 31.652 31.753 -0.101 RESID 553 (V): H 7.560 7.560 7.716 -0.156 RESID 554 (E): N 118.414 118.414 118.041 0.373 RESID 554 (E): HA 4.215 4.215 4.349 -0.134 RESID 554 (E): C 176.794 176.794 176.204 0.590 RESID 554 (E): CA 56.744 56.744 55.999 0.745 RESID 554 (E): CB 30.159 30.159 29.269 0.890 RESID 554 (E): H 7.389 7.389 7.919 -0.530 RESID 555 (D): N 120.735 120.735 120.516 0.219 RESID 555 (D): HA 4.367 4.367 4.530 -0.163 RESID 555 (D): C 178.171 178.171 177.397 0.774 RESID 555 (D): CA 55.867 55.867 54.819 1.048 RESID 555 (D): CB 42.874 42.874 42.150 0.724 RESID 555 (D): H 7.224 7.224 7.198 0.026 RESID 556 (E): N 126.927 126.927 124.817 2.110 RESID 556 (E): HA 3.981 3.981 4.130 -0.149 RESID 556 (E): C 178.691 178.691 176.280 2.411 RESID 556 (E): CA 59.144 59.144 58.116 1.028 RESID 556 (E): CB 29.550 29.550 28.902 0.648 RESID 556 (E): H 9.007 9.007 8.895 0.112 RESID 557 (G): N 108.255 108.255 106.785 1.470 RESID 557 (G): C 175.344 175.344 174.961 0.383 RESID 557 (G): CA 46.408 46.408 45.109 1.299 RESID 557 (G): H 9.031 9.031 8.312 0.719 RESID 558 (L): N 119.463 119.463 120.568 -1.105 RESID 558 (L): HA 4.346 4.346 4.515 -0.169 RESID 558 (L): C 177.893 177.893 177.528 0.365 RESID 558 (L): CA 54.920 54.920 54.500 0.420 RESID 558 (L): CB 42.386 42.386 42.166 0.220 RESID 558 (L): H 7.606 7.606 7.447 0.159 RESID 559 (K): N 120.994 120.994 120.096 0.898 RESID 559 (K): HA 4.072 4.072 4.027 0.045 RESID 559 (K): C 177.830 177.830 178.397 -0.567 RESID 559 (K): CA 58.477 58.477 59.273 -0.796 RESID 559 (K): CB 32.359 32.359 32.009 0.350 RESID 559 (K): H 7.572 7.572 7.556 0.016 RESID 560 (G): N 111.895 111.895 103.478 8.417 RESID 560 (G): C 174.451 174.451 175.059 -0.608 RESID 560 (G): CA 45.586 45.586 44.515 1.071 RESID 560 (G): H 8.770 8.770 8.358 0.412 RESID 561 (K): N 118.925 118.925 119.536 -0.611 RESID 561 (K): HA 4.336 4.336 4.179 0.157 RESID 561 (K): C 175.860 175.860 176.960 -1.100 RESID 561 (K): CA 56.866 56.866 57.264 -0.398 RESID 561 (K): CB 34.201 34.201 32.795 1.406 RESID 561 (K): H 8.116 8.116 7.642 0.474 RESID 562 (I): N 116.463 116.463 119.673 -3.210 RESID 562 (I): HA 4.498 4.498 4.247 0.251 RESID 562 (I): C 174.838 174.838 174.047 0.791 RESID 562 (I): CA 59.388 59.388 59.873 -0.485 RESID 562 (I): CB 40.669 40.669 40.566 0.103 RESID 562 (I): H 7.430 7.430 7.414 0.016 RESID 563 (S): N 124.501 124.501 120.569 3.932 RESID 563 (S): HA 4.404 4.404 4.566 -0.162 RESID 563 (S): C 174.870 174.870 175.758 -0.888 RESID 563 (S): CA 57.432 57.432 58.134 -0.702 RESID 563 (S): CB 64.793 64.793 64.258 0.535 RESID 563 (S): H 9.375 9.375 8.543 0.832 RESID 564 (E): N 122.048 122.048 124.605 -2.557 RESID 564 (E): HA 3.900 3.900 3.915 -0.015 RESID 564 (E): C 179.396 179.396 178.511 0.885 RESID 564 (E): CA 59.714 59.714 60.054 -0.340 RESID 564 (E): CB 29.218 29.218 29.380 -0.162 RESID 564 (E): H 8.970 8.970 9.053 -0.083 RESID 565 (A): N 120.829 120.829 123.053 -2.224 RESID 565 (A): HA 4.046 4.046 4.110 -0.064 RESID 565 (A): C 180.524 180.524 179.246 1.278 RESID 565 (A): CA 55.038 55.038 55.351 -0.313 RESID 565 (A): CB 18.463 18.463 17.635 0.828 RESID 565 (A): H 8.465 8.465 8.407 0.058 RESID 566 (D): N 121.111 121.111 119.039 2.072 RESID 566 (D): HA 4.439 4.439 4.313 0.126 RESID 566 (D): C 177.738 177.738 178.657 -0.919 RESID 566 (D): CA 57.306 57.306 57.868 -0.562 RESID 566 (D): CB 39.955 39.955 40.186 -0.231 RESID 566 (D): H 7.835 7.835 8.425 -0.590 RESID 567 (K): N 121.278 121.278 121.188 0.090 RESID 567 (K): HA 3.593 3.593 3.864 -0.271 RESID 567 (K): C 177.700 177.700 178.904 -1.204 RESID 567 (K): CA 60.553 60.553 59.809 0.744 RESID 567 (K): CB 32.596 32.596 32.418 0.178 RESID 567 (K): H 8.379 8.379 8.223 0.156 RESID 568 (K): N 117.531 117.531 118.370 -0.839 RESID 568 (K): HA 3.839 3.839 3.968 -0.129 RESID 568 (K): C 177.391 177.391 178.911 -1.520 RESID 568 (K): CA 59.407 59.407 59.772 -0.365 RESID 568 (K): CB 32.481 32.481 32.514 -0.033 RESID 568 (K): H 7.846 7.846 8.414 -0.568 RESID 569 (K): N 118.376 118.376 119.720 -1.344 RESID 569 (K): HA 3.999 3.999 4.044 -0.045 RESID 569 (K): C 180.064 180.064 179.019 1.045 RESID 569 (K): CA 59.953 59.953 59.303 0.650 RESID 569 (K): CB 32.854 32.854 32.209 0.645 RESID 569 (K): H 7.647 7.647 8.089 -0.442 RESID 570 (V): N 118.353 118.353 120.955 -2.602 RESID 570 (V): HA 3.474 3.474 3.752 -0.278 RESID 570 (V): C 178.019 178.019 177.425 0.594 RESID 570 (V): CA 66.952 66.952 65.850 1.102 RESID 570 (V): CB 32.533 32.533 32.109 0.424 RESID 570 (V): H 7.638 7.638 7.865 -0.227 RESID 571 (L): N 120.671 120.671 121.483 -0.812 RESID 571 (L): HA 3.790 3.790 3.831 -0.041 RESID 571 (L): C 180.444 180.444 179.102 1.342 RESID 571 (L): CA 58.913 58.913 58.814 0.099 RESID 571 (L): CB 41.208 41.208 41.397 -0.189 RESID 571 (L): H 8.693 8.693 8.234 0.459 RESID 572 (D): N 120.071 120.071 118.727 1.344 RESID 572 (D): HA 4.319 4.319 4.332 -0.013 RESID 572 (D): C 179.345 179.345 178.580 0.765 RESID 572 (D): CA 57.283 57.283 57.877 -0.594 RESID 572 (D): CB 39.676 39.676 40.886 -1.210 RESID 572 (D): H 9.265 9.265 8.313 0.952 RESID 573 (K): N 121.858 121.858 120.746 1.112 RESID 573 (K): HA 4.260 4.260 4.163 0.097 RESID 573 (K): C 178.856 178.856 178.707 0.149 RESID 573 (K): CA 57.061 57.061 58.605 -1.544 RESID 573 (K): CB 30.986 30.986 31.773 -0.787 RESID 573 (K): H 7.674 7.674 7.869 -0.195 RESID 574 (C): N 117.635 117.635 118.559 -0.924 RESID 574 (C): HA 3.863 3.863 4.092 -0.229 RESID 574 (C): C 176.479 176.479 177.044 -0.565 RESID 574 (C): CA 65.570 65.570 64.225 1.345 RESID 574 (C): CB 26.680 26.680 26.978 -0.298 RESID 574 (C): H 8.818 8.818 8.762 0.056 RESID 575 (Q): N 118.089 118.089 118.811 -0.722 RESID 575 (Q): HA 3.959 3.959 4.057 -0.098 RESID 575 (Q): C 178.023 178.023 178.353 -0.330 RESID 575 (Q): CA 58.669 58.669 58.321 0.348 RESID 575 (Q): CB 28.090 28.090 27.894 0.196 RESID 575 (Q): H 8.203 8.203 8.373 -0.170 RESID 576 (E): N 121.535 121.535 120.776 0.759 RESID 576 (E): HA 3.992 3.992 4.077 -0.085 RESID 576 (E): C 179.586 179.586 179.067 0.519 RESID 576 (E): CA 59.889 59.889 59.837 0.052 RESID 576 (E): CB 30.013 30.013 29.623 0.390 RESID 576 (E): H 8.074 8.074 7.979 0.095 RESID 577 (V): N 120.038 120.038 120.261 -0.223 RESID 577 (V): HA 3.711 3.711 3.833 -0.122 RESID 577 (V): C 177.102 177.102 178.041 -0.939 RESID 577 (V): CA 67.120 67.120 65.710 1.410 RESID 577 (V): CB 31.532 31.532 31.934 -0.402 RESID 577 (V): H 8.144 8.144 8.109 0.035 RESID 578 (I): N 122.306 122.306 120.677 1.629 RESID 578 (I): HA 3.697 3.697 3.774 -0.077 RESID 578 (I): C 178.491 178.491 178.132 0.359 RESID 578 (I): CA 65.618 65.618 66.217 -0.599 RESID 578 (I): CB 37.687 37.687 37.733 -0.046 RESID 578 (I): H 8.504 8.504 8.583 -0.079 RESID 579 (S): N 115.928 115.928 115.605 0.323 RESID 579 (S): HA 4.265 4.265 4.303 -0.038 RESID 579 (S): C 177.129 177.129 176.460 0.669 RESID 579 (S): CA 62.208 62.208 61.167 1.041 RESID 579 (S): CB 62.906 62.906 62.919 -0.013 RESID 579 (S): H 8.562 8.562 8.488 0.074 RESID 580 (W): N 124.917 124.917 124.591 0.326 RESID 580 (W): HA 4.041 4.041 4.350 -0.309 RESID 580 (W): C 179.278 179.278 177.622 1.656 RESID 580 (W): CA 62.505 62.505 61.707 0.798 RESID 580 (W): CB 28.518 28.518 29.495 -0.977 RESID 580 (W): H 8.406 8.406 8.306 0.100 RESID 581 (L): N 122.211 122.211 119.930 2.281 RESID 581 (L): HA 3.656 3.656 3.842 -0.186 RESID 581 (L): C 179.119 179.119 179.513 -0.394 RESID 581 (L): CA 58.434 58.434 57.943 0.491 RESID 581 (L): CB 42.539 42.539 41.838 0.701 RESID 581 (L): H 9.012 9.012 8.760 0.252 RESID 582 (D): N 117.724 117.724 118.652 -0.928 RESID 582 (D): HA 4.278 4.278 4.361 -0.083 RESID 582 (D): C 177.154 177.154 177.540 -0.386 RESID 582 (D): CA 56.794 56.794 56.879 -0.085 RESID 582 (D): CB 41.189 41.189 41.018 0.171 RESID 582 (D): H 7.665 7.665 7.938 -0.273 RESID 583 (A): N 118.604 118.604 120.238 -1.634 RESID 583 (A): HA 4.288 4.288 4.191 0.097 RESID 583 (A): C 177.776 177.776 177.629 0.147 RESID 583 (A): CA 52.353 52.353 53.584 -1.231 RESID 583 (A): CB 19.893 19.893 19.545 0.348 RESID 583 (A): H 7.129 7.129 7.317 -0.188 RESID 584 (N): N 118.883 118.883 116.511 2.372 RESID 584 (N): HA 4.671 4.671 4.866 -0.195 RESID 584 (N): C 174.761 174.761 175.083 -0.322 RESID 584 (N): CA 52.848 52.848 51.934 0.915 RESID 584 (N): CB 37.968 37.968 38.688 -0.720 RESID 584 (N): H 7.284 7.284 7.727 -0.443 RESID 585 (T): N 112.258 112.258 112.996 -0.738 RESID 585 (T): HA 3.967 3.967 4.313 -0.346 RESID 585 (T): C 175.787 175.787 175.569 0.218 RESID 585 (T): CA 65.175 65.175 63.598 1.577 RESID 585 (T): CB 69.336 69.336 68.804 0.532 RESID 585 (T): H 7.615 7.615 7.976 -0.361 RESID 586 (L): N 120.550 120.550 119.541 1.009 RESID 586 (L): HA 4.543 4.543 4.481 0.062 RESID 586 (L): C 176.635 176.635 177.165 -0.530 RESID 586 (L): CA 53.961 53.961 54.205 -0.244 RESID 586 (L): CB 41.072 41.072 40.550 0.522 RESID 586 (L): H 8.254 8.254 7.712 0.542 RESID 587 (A): N 123.048 123.048 123.279 -0.231 RESID 587 (A): HA 4.076 4.076 4.155 -0.079 RESID 587 (A): C 176.356 176.356 177.178 -0.822 RESID 587 (A): CA 52.596 52.596 51.984 0.612 RESID 587 (A): CB 19.431 19.431 19.352 0.079 RESID 587 (A): H 7.124 7.124 7.104 0.020 RESID 588 (E): N 118.471 118.471 120.619 -2.148 RESID 588 (E): HA 4.360 4.360 4.485 -0.125 RESID 588 (E): C 177.945 177.945 178.302 -0.357 RESID 588 (E): CA 55.737 55.737 55.852 -0.115 RESID 588 (E): CB 31.199 31.199 30.917 0.282 RESID 588 (E): H 8.429 8.429 8.342 0.087 RESID 589 (K): N 121.635 121.635 121.093 0.542 RESID 589 (K): HA 4.150 4.150 4.262 -0.112 RESID 589 (K): C 178.445 178.445 178.652 -0.207 RESID 589 (K): CA 60.707 60.707 60.050 0.657 RESID 589 (K): CB 32.790 32.790 32.309 0.481 RESID 589 (K): H 8.763 8.763 8.818 -0.055 RESID 590 (D): N 116.537 116.537 118.857 -2.320 RESID 590 (D): HA 4.320 4.320 4.473 -0.153 RESID 590 (D): C 178.649 178.649 178.526 0.123 RESID 590 (D): CA 57.012 57.012 57.449 -0.437 RESID 590 (D): CB 40.089 40.089 40.569 -0.480 RESID 590 (D): H 8.814 8.814 8.690 0.124 RESID 591 (E): N 119.611 119.611 119.618 -0.007 RESID 591 (E): HA 4.065 4.065 4.120 -0.055 RESID 591 (E): C 179.582 179.582 178.873 0.709 RESID 591 (E): CA 59.513 59.513 59.448 0.065 RESID 591 (E): CB 29.813 29.813 29.364 0.449 RESID 591 (E): H 7.785 7.785 7.948 -0.163 RESID 592 (F): N 117.509 117.509 118.472 -0.963 RESID 592 (F): HA 4.225 4.225 4.358 -0.133 RESID 592 (F): C 178.436 178.436 178.018 0.418 RESID 592 (F): CA 61.611 61.611 61.971 -0.360 RESID 592 (F): CB 38.834 38.834 38.515 0.319 RESID 592 (F): H 7.443 7.443 7.442 0.001 RESID 593 (E): N 118.501 118.501 119.900 -1.399 RESID 593 (E): HA 4.134 4.134 3.966 0.168 RESID 593 (E): C 178.855 178.855 179.518 -0.663 RESID 593 (E): CA 58.984 58.984 59.734 -0.750 RESID 593 (E): CB 29.067 29.067 29.012 0.056 RESID 593 (E): H 7.952 7.952 8.832 -0.880 RESID 594 (H): N 118.563 118.563 117.869 0.694 RESID 594 (H): HA 4.213 4.213 4.265 -0.052 RESID 594 (H): C 177.856 177.856 177.420 0.436 RESID 594 (H): CA 59.268 59.268 59.968 -0.700 RESID 594 (H): CB 29.037 29.037 29.847 -0.810 RESID 594 (H): H 8.126 8.126 8.484 -0.358 RESID 595 (K): N 119.034 119.034 120.307 -1.273 RESID 595 (K): HA 3.694 3.694 3.826 -0.132 RESID 595 (K): C 178.057 178.057 178.503 -0.446 RESID 595 (K): CA 57.147 57.147 58.259 -1.112 RESID 595 (K): CB 30.777 30.777 31.735 -0.959 RESID 595 (K): H 7.733 7.733 7.740 -0.007 RESID 596 (R): N 120.071 120.071 119.082 0.989 RESID 596 (R): HA 3.648 3.648 3.688 -0.040 RESID 596 (R): C 177.921 177.921 178.194 -0.273 RESID 596 (R): CA 60.178 60.178 59.607 0.571 RESID 596 (R): CB 29.805 29.805 30.000 -0.195 RESID 596 (R): H 8.167 8.167 8.493 -0.326 RESID 597 (K): N 118.731 118.731 118.510 0.221 RESID 597 (K): HA 3.886 3.886 4.035 -0.149 RESID 597 (K): C 178.963 178.963 179.059 -0.096 RESID 597 (K): CA 59.237 59.237 58.555 0.682 RESID 597 (K): CB 31.899 31.899 31.757 0.142 RESID 597 (K): H 7.948 7.948 7.543 0.405 RESID 598 (E): N 118.881 118.881 120.489 -1.608 RESID 598 (E): HA 3.876 3.876 3.961 -0.085 RESID 598 (E): C 179.408 179.408 179.084 0.324 RESID 598 (E): CA 59.385 59.385 59.267 0.118 RESID 598 (E): CB 30.403 30.403 29.537 0.866 RESID 598 (E): H 7.794 7.794 8.069 -0.275 RESID 599 (L): N 119.904 119.904 120.227 -0.323 RESID 599 (L): HA 4.070 4.070 3.974 0.096 RESID 599 (L): C 178.814 178.814 178.369 0.445 RESID 599 (L): CA 57.996 57.996 57.691 0.305 RESID 599 (L): CB 42.020 42.020 41.478 0.542 RESID 599 (L): H 7.800 7.800 8.376 -0.576 RESID 600 (E): N 122.446 122.446 119.901 2.545 RESID 600 (E): HA 4.166 4.166 4.100 0.066 RESID 600 (E): C 178.550 178.550 179.310 -0.760 RESID 600 (E): CA 59.731 59.731 59.388 0.343 RESID 600 (E): CB 30.269 30.269 29.561 0.708 RESID 600 (E): H 8.948 8.948 7.931 1.017 RESID 601 (Q): N 116.068 116.068 118.246 -2.178 RESID 601 (Q): HA 3.951 3.951 4.078 -0.127 RESID 601 (Q): C 178.277 178.277 178.175 0.102 RESID 601 (Q): CA 58.526 58.526 58.375 0.151 RESID 601 (Q): CB 28.622 28.622 28.799 -0.177 RESID 601 (Q): H 8.109 8.109 7.866 0.243 RESID 602 (V): N 116.121 116.121 119.641 -3.520 RESID 602 (V): HA 3.805 3.805 3.928 -0.123 RESID 602 (V): C 177.423 177.423 176.955 0.468 RESID 602 (V): CA 65.105 65.105 64.487 0.618 RESID 602 (V): CB 33.177 33.177 32.104 1.073 RESID 602 (V): H 7.171 7.171 7.700 -0.529 RESID 603 (C): N 114.504 114.504 114.574 -0.070 RESID 603 (C): HA 3.998 3.998 4.322 -0.324 RESID 603 (C): C 176.503 176.503 176.458 0.045 RESID 603 (C): CA 63.325 63.325 59.996 3.329 RESID 603 (C): CB 28.665 28.665 28.309 0.356 RESID 603 (C): H 8.138 8.138 8.164 -0.026 RESID 604 (N): N 119.915 119.915 121.611 -1.696 RESID 604 (N): HA 4.574 4.574 4.523 0.051 RESID 604 (N): CA 57.815 57.815 57.446 0.369 RESID 604 (N): CB 35.815 35.815 36.411 -0.596 RESID 604 (N): H 9.045 9.045 8.575 0.470 RESID 605 (P): HA 4.271 4.271 4.272 -0.001 RESID 605 (P): C 177.471 177.471 177.147 0.324 RESID 605 (P): CA 65.670 65.670 65.590 0.080 RESID 605 (P): CB 31.588 31.588 31.508 0.080 RESID 606 (I): N 115.752 115.752 114.690 1.062 RESID 606 (I): HA 3.818 3.818 4.036 -0.218 RESID 606 (I): C 177.032 177.032 178.028 -0.996 RESID 606 (I): CA 63.318 63.318 63.901 -0.583 RESID 606 (I): CB 39.624 39.624 38.221 1.403 RESID 606 (I): H 6.851 6.851 7.385 -0.534 RESID 607 (I): N 116.042 116.042 122.518 -6.476 RESID 607 (I): HA 4.006 4.006 3.777 0.229 RESID 607 (I): C 177.236 177.236 178.319 -1.083 RESID 607 (I): CA 61.726 61.726 64.133 -2.408 RESID 607 (I): CB 38.302 38.302 37.766 0.536 RESID 607 (I): H 8.032 8.032 8.740 -0.708 RESID 608 (S): N 115.855 115.855 116.291 -0.436 RESID 608 (S): HA 4.277 4.277 4.312 -0.035 RESID 608 (S): C 175.111 175.111 175.930 -0.819 RESID 608 (S): CA 60.134 60.134 61.170 -1.036 RESID 608 (S): CB 63.480 63.480 62.882 0.598 RESID 608 (S): H 8.001 8.001 8.610 -0.609 RESID 609 (G): N 109.991 109.991 109.689 0.302 RESID 609 (G): C 173.508 173.508 173.420 0.088 RESID 609 (G): CA 45.315 45.315 44.801 0.514 RESID 609 (G): H 7.924 7.924 7.649 0.275 N HA C CA CB H RESID 539 (K): 3.067 -0.202 -0.764 0.790 0.601 0.733 RESID 540 (N): -0.575 -0.030 -0.092 -0.189 0.492 0.304 RESID 541 (A): -0.806 0.089 1.053 -0.218 -0.451 0.114 RESID 542 (L): 0.999 0.105 -2.208 -0.266 0.333 -0.685 RESID 543 (E): -0.812 -0.555 -1.252 0.159 0.750 -0.053 RESID 544 (S): -3.616 0.057 -0.518 0.135 -0.222 0.192 RESID 545 (Y): -0.998 -0.092 -0.273 0.148 0.623 -0.534 RESID 546 (A): -1.830 -0.402 -0.675 0.812 -0.610 -0.248 RESID 547 (F): -2.937 0.046 1.190 -1.579 -0.546 -0.622 RESID 548 (N): 2.213 0.114 0.721 -0.694 -0.524 -0.037 RESID 549 (M): 3.667 0.076 -1.103 -0.260 1.185 0.077 RESID 550 (K): -1.140 -0.160 -1.126 -0.251 0.659 -0.683 RESID 551 (S): -3.365 -0.146 1.005 0.466 0.150 -0.616 RESID 552 (A): 1.481 -0.060 0.165 0.643 -0.581 0.397 RESID 553 (V): -4.984 0.151 -1.436 -1.426 -0.101 -0.156 RESID 554 (E): 0.373 -0.134 0.590 0.745 0.890 -0.530 RESID 555 (D): 0.219 -0.163 0.774 1.048 0.724 0.026 RESID 556 (E): 2.110 -0.149 2.411 1.028 0.648 0.112 RESID 557 (G): 1.470 ----- 0.383 1.299 ----- 0.719 RESID 558 (L): -1.105 -0.169 0.365 0.420 0.220 0.159 RESID 559 (K): 0.898 0.045 -0.567 -0.796 0.350 0.016 RESID 560 (G): 8.417 ----- -0.608 1.071 ----- 0.412 RESID 561 (K): -0.611 0.157 -1.100 -0.398 1.406 0.474 RESID 562 (I): -3.210 0.251 0.791 -0.485 0.103 0.016 RESID 563 (S): 3.932 -0.162 -0.888 -0.702 0.535 0.832 RESID 564 (E): -2.557 -0.015 0.885 -0.340 -0.162 -0.083 RESID 565 (A): -2.224 -0.064 1.278 -0.313 0.828 0.058 RESID 566 (D): 2.072 0.126 -0.919 -0.562 -0.231 -0.590 RESID 567 (K): 0.090 -0.271 -1.204 0.744 0.178 0.156 RESID 568 (K): -0.839 -0.129 -1.520 -0.365 -0.033 -0.568 RESID 569 (K): -1.344 -0.045 1.045 0.650 0.645 -0.442 RESID 570 (V): -2.602 -0.278 0.594 1.102 0.424 -0.227 RESID 571 (L): -0.812 -0.041 1.342 0.099 -0.189 0.459 RESID 572 (D): 1.344 -0.013 0.765 -0.594 -1.210 0.952 RESID 573 (K): 1.112 0.097 0.149 -1.544 -0.787 -0.195 RESID 574 (C): -0.924 -0.229 -0.565 1.345 -0.298 0.056 RESID 575 (Q): -0.722 -0.098 -0.330 0.348 0.196 -0.170 RESID 576 (E): 0.759 -0.085 0.519 0.052 0.390 0.095 RESID 577 (V): -0.223 -0.122 -0.939 1.410 -0.402 0.035 RESID 578 (I): 1.629 -0.077 0.359 -0.599 -0.046 -0.079 RESID 579 (S): 0.323 -0.038 0.669 1.041 -0.013 0.074 RESID 580 (W): 0.326 -0.309 1.656 0.798 -0.977 0.100 RESID 581 (L): 2.281 -0.186 -0.394 0.491 0.701 0.252 RESID 582 (D): -0.928 -0.083 -0.386 -0.085 0.171 -0.273 RESID 583 (A): -1.634 0.097 0.147 -1.231 0.348 -0.188 RESID 584 (N): 2.372 -0.195 -0.322 0.915 -0.720 -0.443 RESID 585 (T): -0.738 -0.346 0.218 1.577 0.532 -0.361 RESID 586 (L): 1.009 0.062 -0.530 -0.244 0.522 0.542 RESID 587 (A): -0.231 -0.079 -0.822 0.612 0.079 0.020 RESID 588 (E): -2.148 -0.125 -0.357 -0.115 0.282 0.087 RESID 589 (K): 0.542 -0.112 -0.207 0.657 0.481 -0.055 RESID 590 (D): -2.320 -0.153 0.123 -0.437 -0.480 0.124 RESID 591 (E): -0.007 -0.055 0.709 0.065 0.449 -0.163 RESID 592 (F): -0.963 -0.133 0.418 -0.360 0.319 0.001 RESID 593 (E): -1.399 0.168 -0.663 -0.750 0.056 -0.880 RESID 594 (H): 0.694 -0.052 0.436 -0.700 -0.810 -0.358 RESID 595 (K): -1.273 -0.132 -0.446 -1.112 -0.959 -0.007 RESID 596 (R): 0.989 -0.040 -0.273 0.571 -0.195 -0.326 RESID 597 (K): 0.221 -0.149 -0.096 0.682 0.142 0.405 RESID 598 (E): -1.608 -0.085 0.324 0.118 0.866 -0.275 RESID 599 (L): -0.323 0.096 0.445 0.305 0.542 -0.576 RESID 600 (E): 2.545 0.066 -0.760 0.343 0.708 1.017 RESID 601 (Q): -2.178 -0.127 0.102 0.151 -0.177 0.243 RESID 602 (V): -3.520 -0.123 0.468 0.618 1.073 -0.529 RESID 603 (C): -0.070 -0.324 0.045 3.329 0.356 -0.026 RESID 604 (N): -1.696 0.051 ----- 0.369 -0.596 0.470 RESID 605 (P): ----- -0.001 0.324 0.080 0.080 ----- RESID 606 (I): 1.062 -0.218 -0.996 -0.583 1.403 -0.534 RESID 607 (I): -6.476 0.229 -1.083 -2.408 0.536 -0.708 RESID 608 (S): -0.436 -0.035 -0.819 -1.036 0.598 -0.609 RESID 609 (G): 0.302 ----- 0.088 0.514 ----- 0.275 DATA CS_STAT_INFO N RMS: 2.256 ppm Count: 71 Average Difference: 0.184 +/- 2.265 ppm DATA CS_STAT_INFO HA RMS: 0.176 ppm Count: 75 Average Difference: 0.085 +/- 0.156 ppm DATA CS_STAT_INFO C RMS: 0.841 ppm Count: 71 Average Difference: 0.043 +/- 0.846 ppm DATA CS_STAT_INFO CA RMS: 0.873 ppm Count: 72 Average Difference: -0.096 +/- 0.874 ppm DATA CS_STAT_INFO CB RMS: 0.593 ppm Count: 69 Average Difference: -0.166 +/- 0.573 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 71 Average Difference: 0.036 +/- 0.418 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 126.202 1.138 RESID 538 (A): HA 4.107 4.107 3.925 0.182 RESID 538 (A): C 179.658 179.658 178.165 1.493 RESID 538 (A): CA 54.791 54.791 54.574 0.217 RESID 538 (A): CB 18.607 18.607 18.651 -0.044 RESID 538 (A): H 8.781 8.781 8.340 0.441 RESID 539 (K): N 120.439 120.439 118.052 2.387 RESID 539 (K): HA 3.265 3.265 3.732 -0.467 RESID 539 (K): C 177.428 177.428 177.630 -0.202 RESID 539 (K): CA 59.741 59.741 58.764 0.977 RESID 539 (K): CB 32.242 32.242 31.546 0.696 RESID 539 (K): H 8.006 8.006 7.539 0.467 RESID 540 (N): N 117.109 117.109 117.357 -0.248 RESID 540 (N): HA 4.381 4.381 4.374 0.007 RESID 540 (N): C 177.598 177.598 177.233 0.365 RESID 540 (N): CA 55.758 55.758 56.156 -0.398 RESID 540 (N): CB 38.286 38.286 37.856 0.430 RESID 540 (N): H 7.789 7.789 8.170 -0.381 RESID 541 (A): N 122.489 122.489 123.018 -0.529 RESID 541 (A): HA 4.104 4.104 4.153 -0.049 RESID 541 (A): C 180.393 180.393 180.078 0.315 RESID 541 (A): CA 55.036 55.036 55.089 -0.053 RESID 541 (A): CB 18.155 18.155 18.421 -0.266 RESID 541 (A): H 8.209 8.209 8.283 -0.074 RESID 542 (L): N 120.603 120.603 119.916 0.687 RESID 542 (L): HA 4.193 4.193 4.053 0.140 RESID 542 (L): C 177.015 177.015 179.215 -2.200 RESID 542 (L): CA 57.955 57.955 58.244 -0.289 RESID 542 (L): CB 41.223 41.223 40.773 0.450 RESID 542 (L): H 7.775 7.775 8.375 -0.600 RESID 543 (E): N 119.550 119.550 120.086 -0.536 RESID 543 (E): HA 3.555 3.555 4.111 -0.556 RESID 543 (E): C 177.949 177.949 179.170 -1.221 RESID 543 (E): CA 60.312 60.312 60.405 -0.093 RESID 543 (E): CB 30.425 30.425 29.851 0.574 RESID 543 (E): H 8.418 8.418 8.935 -0.517 RESID 544 (S): N 112.181 112.181 116.096 -3.915 RESID 544 (S): HA 4.192 4.192 4.194 -0.002 RESID 544 (S): C 176.285 176.285 176.876 -0.591 RESID 544 (S): CA 61.890 61.890 62.078 -0.188 RESID 544 (S): CB 63.000 63.000 63.081 -0.081 RESID 544 (S): H 8.313 8.313 7.964 0.349 RESID 545 (Y): N 122.309 122.309 123.379 -1.070 RESID 545 (Y): HA 4.389 4.389 4.172 0.217 RESID 545 (Y): C 177.193 177.193 176.942 0.251 RESID 545 (Y): CA 61.342 61.342 61.248 0.094 RESID 545 (Y): CB 38.887 38.887 38.365 0.522 RESID 545 (Y): H 7.811 7.811 8.279 -0.468 RESID 546 (A): N 120.404 120.404 122.579 -2.175 RESID 546 (A): HA 3.789 3.789 4.212 -0.423 RESID 546 (A): C 179.480 179.480 180.187 -0.707 RESID 546 (A): CA 55.688 55.688 54.919 0.769 RESID 546 (A): CB 17.626 17.626 18.260 -0.634 RESID 546 (A): H 8.456 8.456 8.763 -0.307 RESID 547 (F): N 116.158 116.158 118.376 -2.218 RESID 547 (F): HA 4.145 4.145 4.124 0.021 RESID 547 (F): C 179.133 179.133 177.941 1.192 RESID 547 (F): CA 61.413 61.413 62.929 -1.516 RESID 547 (F): CB 38.280 38.280 38.701 -0.421 RESID 547 (F): H 8.430 8.430 9.250 -0.820 RESID 548 (N): N 120.231 120.231 118.677 1.554 RESID 548 (N): HA 4.419 4.419 4.537 -0.118 RESID 548 (N): C 178.326 178.326 177.864 0.462 RESID 548 (N): CA 55.952 55.952 56.271 -0.319 RESID 548 (N): CB 37.954 37.954 38.397 -0.443 RESID 548 (N): H 8.654 8.654 8.119 0.535 RESID 549 (M): N 121.990 121.990 118.649 3.341 RESID 549 (M): HA 4.278 4.278 4.183 0.095 RESID 549 (M): C 176.929 176.929 178.332 -1.403 RESID 549 (M): CA 57.182 57.182 57.879 -0.697 RESID 549 (M): CB 32.998 32.998 31.800 1.198 RESID 549 (M): H 8.331 8.331 8.282 0.049 RESID 550 (K): N 119.946 119.946 120.870 -0.924 RESID 550 (K): HA 3.715 3.715 3.928 -0.213 RESID 550 (K): C 177.879 177.879 179.005 -1.126 RESID 550 (K): CA 59.971 59.971 60.093 -0.122 RESID 550 (K): CB 32.810 32.810 32.255 0.555 RESID 550 (K): H 7.731 7.731 8.503 -0.772 RESID 551 (S): N 111.477 111.477 115.651 -4.174 RESID 551 (S): HA 4.093 4.093 4.170 -0.077 RESID 551 (S): C 177.031 177.031 176.053 0.978 RESID 551 (S): CA 61.173 61.173 61.504 -0.331 RESID 551 (S): CB 63.007 63.007 63.009 -0.002 RESID 551 (S): H 7.766 7.766 8.171 -0.405 RESID 552 (A): N 123.689 123.689 122.424 1.265 RESID 552 (A): HA 4.083 4.083 4.174 -0.091 RESID 552 (A): C 180.384 180.384 179.944 0.440 RESID 552 (A): CA 55.288 55.288 54.706 0.582 RESID 552 (A): CB 18.165 18.165 18.752 -0.586 RESID 552 (A): H 8.089 8.089 7.781 0.308 RESID 553 (V): N 109.294 109.294 114.157 -4.863 RESID 553 (V): HA 4.016 4.016 3.795 0.221 RESID 553 (V): C 176.352 176.352 177.333 -0.981 RESID 553 (V): CA 63.758 63.758 65.265 -1.507 RESID 553 (V): CB 31.652 31.652 31.815 -0.163 RESID 553 (V): H 7.560 7.560 7.711 -0.151 RESID 554 (E): N 118.414 118.414 117.101 1.313 RESID 554 (E): HA 4.215 4.215 4.248 -0.033 RESID 554 (E): C 176.794 176.794 176.341 0.453 RESID 554 (E): CA 56.744 56.744 56.263 0.481 RESID 554 (E): CB 30.159 30.159 29.307 0.852 RESID 554 (E): H 7.389 7.389 7.658 -0.269 RESID 555 (D): N 120.735 120.735 120.598 0.137 RESID 555 (D): HA 4.367 4.367 4.556 -0.189 RESID 555 (D): C 178.171 178.171 176.863 1.308 RESID 555 (D): CA 55.867 55.867 54.489 1.378 RESID 555 (D): CB 42.874 42.874 42.600 0.274 RESID 555 (D): H 7.224 7.224 7.243 -0.019 RESID 556 (E): N 126.927 126.927 124.698 2.229 RESID 556 (E): HA 3.981 3.981 4.128 -0.147 RESID 556 (E): C 178.691 178.691 176.794 1.897 RESID 556 (E): CA 59.144 59.144 57.678 1.466 RESID 556 (E): CB 29.550 29.550 28.900 0.650 RESID 556 (E): H 9.007 9.007 8.674 0.333 RESID 557 (G): N 108.255 108.255 106.154 2.101 RESID 557 (G): C 175.344 175.344 175.765 -0.421 RESID 557 (G): CA 46.408 46.408 45.341 1.067 RESID 557 (G): H 9.031 9.031 8.128 0.903 RESID 558 (L): N 119.463 119.463 123.016 -3.553 RESID 558 (L): HA 4.346 4.346 4.125 0.221 RESID 558 (L): C 177.893 177.893 177.724 0.169 RESID 558 (L): CA 54.920 54.920 56.371 -1.451 RESID 558 (L): CB 42.386 42.386 42.068 0.319 RESID 558 (L): H 7.606 7.606 8.824 -1.218 RESID 559 (K): N 120.994 120.994 117.977 3.017 RESID 559 (K): HA 4.072 4.072 4.225 -0.153 RESID 559 (K): C 177.830 177.830 177.943 -0.113 RESID 559 (K): CA 58.477 58.477 58.358 0.119 RESID 559 (K): CB 32.359 32.359 31.775 0.584 RESID 559 (K): H 7.572 7.572 8.100 -0.528 RESID 560 (G): N 111.895 111.895 106.365 5.530 RESID 560 (G): C 174.451 174.451 174.850 -0.399 RESID 560 (G): CA 45.586 45.586 45.455 0.131 RESID 560 (G): H 8.770 8.770 7.857 0.913 RESID 561 (K): N 118.925 118.925 119.742 -0.817 RESID 561 (K): HA 4.336 4.336 4.415 -0.079 RESID 561 (K): C 175.860 175.860 176.545 -0.685 RESID 561 (K): CA 56.866 56.866 56.711 0.155 RESID 561 (K): CB 34.201 34.201 33.692 0.509 RESID 561 (K): H 8.116 8.116 7.720 0.396 RESID 562 (I): N 116.463 116.463 119.999 -3.536 RESID 562 (I): HA 4.498 4.498 4.197 0.301 RESID 562 (I): C 174.838 174.838 174.251 0.587 RESID 562 (I): CA 59.388 59.388 60.173 -0.785 RESID 562 (I): CB 40.669 40.669 40.601 0.068 RESID 562 (I): H 7.430 7.430 7.744 -0.314 RESID 563 (S): N 124.501 124.501 121.607 2.894 RESID 563 (S): HA 4.404 4.404 4.613 -0.209 RESID 563 (S): C 174.870 174.870 175.525 -0.655 RESID 563 (S): CA 57.432 57.432 57.902 -0.470 RESID 563 (S): CB 64.793 64.793 64.433 0.360 RESID 563 (S): H 9.375 9.375 8.539 0.836 RESID 564 (E): N 122.048 122.048 123.913 -1.865 RESID 564 (E): HA 3.900 3.900 3.969 -0.069 RESID 564 (E): C 179.396 179.396 178.842 0.554 RESID 564 (E): CA 59.714 59.714 60.217 -0.502 RESID 564 (E): CB 29.218 29.218 29.100 0.118 RESID 564 (E): H 8.970 8.970 9.020 -0.050 RESID 565 (A): N 120.829 120.829 121.893 -1.064 RESID 565 (A): HA 4.046 4.046 4.071 -0.025 RESID 565 (A): C 180.524 180.524 179.721 0.803 RESID 565 (A): CA 55.038 55.038 55.422 -0.384 RESID 565 (A): CB 18.463 18.463 17.823 0.640 RESID 565 (A): H 8.465 8.465 8.465 -0.000 RESID 566 (D): N 121.111 121.111 118.726 2.385 RESID 566 (D): HA 4.439 4.439 4.317 0.122 RESID 566 (D): C 177.738 177.738 178.542 -0.804 RESID 566 (D): CA 57.306 57.306 57.834 -0.527 RESID 566 (D): CB 39.955 39.955 40.381 -0.426 RESID 566 (D): H 7.835 7.835 7.812 0.023 RESID 567 (K): N 121.278 121.278 121.416 -0.138 RESID 567 (K): HA 3.593 3.593 3.861 -0.268 RESID 567 (K): C 177.700 177.700 179.001 -1.301 RESID 567 (K): CA 60.553 60.553 59.810 0.743 RESID 567 (K): CB 32.596 32.596 32.428 0.168 RESID 567 (K): H 8.379 8.379 8.227 0.152 RESID 568 (K): N 117.531 117.531 118.175 -0.644 RESID 568 (K): HA 3.839 3.839 3.982 -0.143 RESID 568 (K): C 177.391 177.391 178.890 -1.499 RESID 568 (K): CA 59.407 59.407 59.756 -0.349 RESID 568 (K): CB 32.481 32.481 32.519 -0.038 RESID 568 (K): H 7.846 7.846 8.503 -0.657 RESID 569 (K): N 118.376 118.376 119.911 -1.535 RESID 569 (K): HA 3.999 3.999 4.061 -0.062 RESID 569 (K): C 180.064 180.064 178.982 1.082 RESID 569 (K): CA 59.953 59.953 59.287 0.666 RESID 569 (K): CB 32.854 32.854 32.210 0.644 RESID 569 (K): H 7.647 7.647 8.079 -0.432 RESID 570 (V): N 118.353 118.353 120.988 -2.635 RESID 570 (V): HA 3.474 3.474 3.758 -0.284 RESID 570 (V): C 178.019 178.019 177.411 0.608 RESID 570 (V): CA 66.952 66.952 65.933 1.019 RESID 570 (V): CB 32.533 32.533 32.109 0.424 RESID 570 (V): H 7.638 7.638 8.041 -0.403 RESID 571 (L): N 120.671 120.671 121.491 -0.820 RESID 571 (L): HA 3.790 3.790 3.844 -0.054 RESID 571 (L): C 180.444 180.444 179.044 1.400 RESID 571 (L): CA 58.913 58.913 58.788 0.124 RESID 571 (L): CB 41.208 41.208 41.401 -0.193 RESID 571 (L): H 8.693 8.693 8.112 0.581 RESID 572 (D): N 120.071 120.071 118.880 1.191 RESID 572 (D): HA 4.319 4.319 4.293 0.026 RESID 572 (D): C 179.345 179.345 178.528 0.817 RESID 572 (D): CA 57.283 57.283 57.874 -0.591 RESID 572 (D): CB 39.676 39.676 40.932 -1.256 RESID 572 (D): H 9.265 9.265 8.352 0.913 RESID 573 (K): N 121.858 121.858 120.631 1.227 RESID 573 (K): HA 4.260 4.260 4.070 0.190 RESID 573 (K): C 178.856 178.856 178.600 0.256 RESID 573 (K): CA 57.061 57.061 58.747 -1.686 RESID 573 (K): CB 30.986 30.986 31.754 -0.768 RESID 573 (K): H 7.674 7.674 7.948 -0.274 RESID 574 (C): N 117.635 117.635 118.313 -0.678 RESID 574 (C): HA 3.863 3.863 4.052 -0.189 RESID 574 (C): C 176.479 176.479 176.979 -0.500 RESID 574 (C): CA 65.570 65.570 64.425 1.145 RESID 574 (C): CB 26.680 26.680 27.076 -0.396 RESID 574 (C): H 8.818 8.818 8.781 0.037 RESID 575 (Q): N 118.089 118.089 119.069 -0.980 RESID 575 (Q): HA 3.959 3.959 4.028 -0.069 RESID 575 (Q): C 178.023 178.023 178.399 -0.376 RESID 575 (Q): CA 58.669 58.669 58.705 -0.036 RESID 575 (Q): CB 28.090 28.090 28.074 0.016 RESID 575 (Q): H 8.203 8.203 8.161 0.042 RESID 576 (E): N 121.535 121.535 120.553 0.982 RESID 576 (E): HA 3.992 3.992 4.080 -0.088 RESID 576 (E): C 179.586 179.586 179.076 0.510 RESID 576 (E): CA 59.889 59.889 59.736 0.153 RESID 576 (E): CB 30.013 30.013 29.573 0.440 RESID 576 (E): H 8.074 8.074 7.840 0.234 RESID 577 (V): N 120.038 120.038 120.378 -0.340 RESID 577 (V): HA 3.711 3.711 3.806 -0.095 RESID 577 (V): C 177.102 177.102 178.064 -0.962 RESID 577 (V): CA 67.120 67.120 65.759 1.361 RESID 577 (V): CB 31.532 31.532 31.895 -0.363 RESID 577 (V): H 8.144 8.144 7.983 0.161 RESID 578 (I): N 122.306 122.306 120.072 2.234 RESID 578 (I): HA 3.697 3.697 3.752 -0.055 RESID 578 (I): C 178.491 178.491 178.085 0.406 RESID 578 (I): CA 65.618 65.618 66.188 -0.570 RESID 578 (I): CB 37.687 37.687 37.672 0.015 RESID 578 (I): H 8.504 8.504 8.533 -0.029 RESID 579 (S): N 115.928 115.928 115.573 0.355 RESID 579 (S): HA 4.265 4.265 4.252 0.013 RESID 579 (S): C 177.129 177.129 176.470 0.659 RESID 579 (S): CA 62.208 62.208 61.689 0.519 RESID 579 (S): CB 62.906 62.906 63.027 -0.121 RESID 579 (S): H 8.562 8.562 8.291 0.271 RESID 580 (W): N 124.917 124.917 123.910 1.007 RESID 580 (W): HA 4.041 4.041 4.451 -0.410 RESID 580 (W): C 179.278 179.278 177.852 1.426 RESID 580 (W): CA 62.505 62.505 61.164 1.341 RESID 580 (W): CB 28.518 28.518 29.596 -1.078 RESID 580 (W): H 8.406 8.406 7.983 0.423 RESID 581 (L): N 122.211 122.211 120.083 2.128 RESID 581 (L): HA 3.656 3.656 3.889 -0.233 RESID 581 (L): C 179.119 179.119 179.125 -0.006 RESID 581 (L): CA 58.434 58.434 58.387 0.047 RESID 581 (L): CB 42.539 42.539 41.521 1.018 RESID 581 (L): H 9.012 9.012 8.752 0.260 RESID 582 (D): N 117.724 117.724 118.165 -0.441 RESID 582 (D): HA 4.278 4.278 4.457 -0.179 RESID 582 (D): C 177.154 177.154 177.741 -0.587 RESID 582 (D): CA 56.794 56.794 56.680 0.114 RESID 582 (D): CB 41.189 41.189 41.121 0.068 RESID 582 (D): H 7.665 7.665 7.911 -0.246 RESID 583 (A): N 118.604 118.604 121.187 -2.583 RESID 583 (A): HA 4.288 4.288 4.305 -0.017 RESID 583 (A): C 177.776 177.776 178.254 -0.478 RESID 583 (A): CA 52.353 52.353 53.641 -1.288 RESID 583 (A): CB 19.893 19.893 19.343 0.550 RESID 583 (A): H 7.129 7.129 7.242 -0.113 RESID 584 (N): N 118.883 118.883 116.117 2.766 RESID 584 (N): HA 4.671 4.671 4.865 -0.194 RESID 584 (N): C 174.761 174.761 175.411 -0.650 RESID 584 (N): CA 52.848 52.848 52.151 0.697 RESID 584 (N): CB 37.968 37.968 38.255 -0.287 RESID 584 (N): H 7.284 7.284 8.022 -0.738 RESID 585 (T): N 112.258 112.258 114.851 -2.593 RESID 585 (T): HA 3.967 3.967 4.238 -0.271 RESID 585 (T): C 175.787 175.787 174.983 0.804 RESID 585 (T): CA 65.175 65.175 64.795 0.380 RESID 585 (T): CB 69.336 69.336 68.915 0.422 RESID 585 (T): H 7.615 7.615 7.958 -0.343 RESID 586 (L): N 120.550 120.550 118.922 1.628 RESID 586 (L): HA 4.543 4.543 4.526 0.017 RESID 586 (L): C 176.635 176.635 176.963 -0.328 RESID 586 (L): CA 53.961 53.961 53.616 0.345 RESID 586 (L): CB 41.072 41.072 40.576 0.496 RESID 586 (L): H 8.254 8.254 7.650 0.604 RESID 587 (A): N 123.048 123.048 122.985 0.063 RESID 587 (A): HA 4.076 4.076 4.202 -0.126 RESID 587 (A): C 176.356 176.356 177.413 -1.057 RESID 587 (A): CA 52.596 52.596 52.028 0.568 RESID 587 (A): CB 19.431 19.431 19.428 0.003 RESID 587 (A): H 7.124 7.124 7.337 -0.213 RESID 588 (E): N 118.471 118.471 120.074 -1.603 RESID 588 (E): HA 4.360 4.360 4.460 -0.100 RESID 588 (E): C 177.945 177.945 178.279 -0.334 RESID 588 (E): CA 55.737 55.737 55.956 -0.219 RESID 588 (E): CB 31.199 31.199 30.873 0.326 RESID 588 (E): H 8.429 8.429 8.342 0.087 RESID 589 (K): N 121.635 121.635 121.504 0.131 RESID 589 (K): HA 4.150 4.150 4.185 -0.035 RESID 589 (K): C 178.445 178.445 177.935 0.510 RESID 589 (K): CA 60.707 60.707 60.125 0.582 RESID 589 (K): CB 32.790 32.790 32.105 0.685 RESID 589 (K): H 8.763 8.763 8.815 -0.052 RESID 590 (D): N 116.537 116.537 118.389 -1.852 RESID 590 (D): HA 4.320 4.320 4.293 0.027 RESID 590 (D): C 178.649 178.649 178.646 0.003 RESID 590 (D): CA 57.012 57.012 57.527 -0.515 RESID 590 (D): CB 40.089 40.089 40.006 0.083 RESID 590 (D): H 8.814 8.814 8.768 0.046 RESID 591 (E): N 119.611 119.611 119.586 0.025 RESID 591 (E): HA 4.065 4.065 4.160 -0.095 RESID 591 (E): C 179.582 179.582 178.919 0.663 RESID 591 (E): CA 59.513 59.513 58.838 0.675 RESID 591 (E): CB 29.813 29.813 29.189 0.624 RESID 591 (E): H 7.785 7.785 7.804 -0.019 RESID 592 (F): N 117.509 117.509 119.308 -1.799 RESID 592 (F): HA 4.225 4.225 4.488 -0.263 RESID 592 (F): C 178.436 178.436 178.147 0.289 RESID 592 (F): CA 61.611 61.611 61.510 0.101 RESID 592 (F): CB 38.834 38.834 38.673 0.161 RESID 592 (F): H 7.443 7.443 7.576 -0.133 RESID 593 (E): N 118.501 118.501 119.535 -1.034 RESID 593 (E): HA 4.134 4.134 3.951 0.183 RESID 593 (E): C 178.855 178.855 179.159 -0.304 RESID 593 (E): CA 58.984 58.984 59.570 -0.586 RESID 593 (E): CB 29.067 29.067 28.897 0.170 RESID 593 (E): H 7.952 7.952 8.842 -0.890 RESID 594 (H): N 118.563 118.563 118.023 0.540 RESID 594 (H): HA 4.213 4.213 4.265 -0.052 RESID 594 (H): C 177.856 177.856 177.312 0.544 RESID 594 (H): CA 59.268 59.268 58.901 0.367 RESID 594 (H): CB 29.037 29.037 29.868 -0.831 RESID 594 (H): H 8.126 8.126 8.126 0.000 RESID 595 (K): N 119.034 119.034 120.463 -1.429 RESID 595 (K): HA 3.694 3.694 3.797 -0.103 RESID 595 (K): C 178.057 178.057 178.392 -0.335 RESID 595 (K): CA 57.147 57.147 59.208 -2.061 RESID 595 (K): CB 30.777 30.777 31.834 -1.058 RESID 595 (K): H 7.733 7.733 7.797 -0.064 RESID 596 (R): N 120.071 120.071 119.105 0.966 RESID 596 (R): HA 3.648 3.648 3.743 -0.095 RESID 596 (R): C 177.921 177.921 178.181 -0.260 RESID 596 (R): CA 60.178 60.178 59.890 0.288 RESID 596 (R): CB 29.805 29.805 30.077 -0.272 RESID 596 (R): H 8.167 8.167 8.602 -0.435 RESID 597 (K): N 118.731 118.731 118.619 0.112 RESID 597 (K): HA 3.886 3.886 4.035 -0.149 RESID 597 (K): C 178.963 178.963 179.086 -0.123 RESID 597 (K): CA 59.237 59.237 58.415 0.822 RESID 597 (K): CB 31.899 31.899 31.459 0.440 RESID 597 (K): H 7.948 7.948 7.683 0.265 RESID 598 (E): N 118.881 118.881 120.288 -1.407 RESID 598 (E): HA 3.876 3.876 4.003 -0.127 RESID 598 (E): C 179.408 179.408 178.998 0.410 RESID 598 (E): CA 59.385 59.385 59.195 0.190 RESID 598 (E): CB 30.403 30.403 29.340 1.063 RESID 598 (E): H 7.794 7.794 8.328 -0.534 RESID 599 (L): N 119.904 119.904 120.629 -0.725 RESID 599 (L): HA 4.070 4.070 4.014 0.056 RESID 599 (L): C 178.814 178.814 178.506 0.308 RESID 599 (L): CA 57.996 57.996 57.402 0.594 RESID 599 (L): CB 42.020 42.020 41.370 0.650 RESID 599 (L): H 7.800 7.800 8.419 -0.619 RESID 600 (E): N 122.446 122.446 120.409 2.037 RESID 600 (E): HA 4.166 4.166 4.074 0.092 RESID 600 (E): C 178.550 178.550 179.905 -1.355 RESID 600 (E): CA 59.731 59.731 59.607 0.124 RESID 600 (E): CB 30.269 30.269 29.550 0.719 RESID 600 (E): H 8.948 8.948 8.442 0.506 RESID 601 (Q): N 116.068 116.068 117.905 -1.837 RESID 601 (Q): HA 3.951 3.951 4.096 -0.145 RESID 601 (Q): C 178.277 178.277 177.885 0.392 RESID 601 (Q): CA 58.526 58.526 58.050 0.476 RESID 601 (Q): CB 28.622 28.622 28.819 -0.197 RESID 601 (Q): H 8.109 8.109 8.219 -0.110 RESID 602 (V): N 116.121 116.121 118.361 -2.240 RESID 602 (V): HA 3.805 3.805 3.988 -0.183 RESID 602 (V): C 177.423 177.423 177.364 0.059 RESID 602 (V): CA 65.105 65.105 64.725 0.380 RESID 602 (V): CB 33.177 33.177 32.309 0.868 RESID 602 (V): H 7.171 7.171 7.601 -0.430 RESID 603 (C): N 114.504 114.504 115.991 -1.487 RESID 603 (C): HA 3.998 3.998 4.388 -0.390 RESID 603 (C): C 176.503 176.503 176.434 0.069 RESID 603 (C): CA 63.325 63.325 59.171 4.154 RESID 603 (C): CB 28.665 28.665 26.675 1.990 RESID 603 (C): H 8.138 8.138 8.272 -0.134 RESID 604 (N): N 119.915 119.915 121.397 -1.482 RESID 604 (N): HA 4.574 4.574 4.516 0.058 RESID 604 (N): CA 57.815 57.815 57.758 0.057 RESID 604 (N): CB 35.815 35.815 36.584 -0.769 RESID 604 (N): H 9.045 9.045 8.821 0.224 RESID 605 (P): HA 4.271 4.271 4.256 0.015 RESID 605 (P): C 177.471 177.471 177.511 -0.040 RESID 605 (P): CA 65.670 65.670 65.414 0.256 RESID 605 (P): CB 31.588 31.588 31.248 0.340 RESID 606 (I): N 115.752 115.752 114.429 1.323 RESID 606 (I): HA 3.818 3.818 4.008 -0.190 RESID 606 (I): C 177.032 177.032 178.112 -1.080 RESID 606 (I): CA 63.318 63.318 63.877 -0.559 RESID 606 (I): CB 39.624 39.624 38.115 1.509 RESID 606 (I): H 6.851 6.851 7.354 -0.503 RESID 607 (I): N 116.042 116.042 122.372 -6.330 RESID 607 (I): HA 4.006 4.006 3.790 0.216 RESID 607 (I): C 177.236 177.236 178.582 -1.346 RESID 607 (I): CA 61.726 61.726 64.081 -2.355 RESID 607 (I): CB 38.302 38.302 37.363 0.939 RESID 607 (I): H 8.032 8.032 8.752 -0.720 RESID 608 (S): N 115.855 115.855 116.126 -0.271 RESID 608 (S): HA 4.277 4.277 4.310 -0.033 RESID 608 (S): C 175.111 175.111 175.522 -0.411 RESID 608 (S): CA 60.134 60.134 60.378 -0.244 RESID 608 (S): CB 63.480 63.480 63.010 0.470 RESID 608 (S): H 8.001 8.001 8.667 -0.666 RESID 609 (G): N 109.991 109.991 108.174 1.817 RESID 609 (G): C 173.508 173.508 173.884 -0.376 RESID 609 (G): CA 45.315 45.315 44.767 0.548 RESID 609 (G): H 7.924 7.924 7.661 0.263 N HA C CA CB H RESID 539 (K): 2.387 -0.467 -0.202 0.977 0.696 0.467 RESID 540 (N): -0.248 0.007 0.365 -0.398 0.430 -0.381 RESID 541 (A): -0.529 -0.049 0.315 -0.053 -0.266 -0.074 RESID 542 (L): 0.687 0.140 -2.200 -0.289 0.450 -0.600 RESID 543 (E): -0.536 -0.556 -1.221 -0.093 0.574 -0.517 RESID 544 (S): -3.915 -0.002 -0.591 -0.188 -0.081 0.349 RESID 545 (Y): -1.070 0.217 0.251 0.094 0.522 -0.468 RESID 546 (A): -2.175 -0.423 -0.707 0.769 -0.634 -0.307 RESID 547 (F): -2.218 0.021 1.192 -1.516 -0.421 -0.820 RESID 548 (N): 1.554 -0.118 0.462 -0.319 -0.443 0.535 RESID 549 (M): 3.341 0.095 -1.403 -0.697 1.198 0.049 RESID 550 (K): -0.924 -0.213 -1.126 -0.122 0.555 -0.772 RESID 551 (S): -4.174 -0.077 0.978 -0.331 -0.002 -0.405 RESID 552 (A): 1.265 -0.091 0.440 0.582 -0.586 0.308 RESID 553 (V): -4.863 0.221 -0.981 -1.507 -0.163 -0.151 RESID 554 (E): 1.313 -0.033 0.453 0.481 0.852 -0.269 RESID 555 (D): 0.137 -0.189 1.308 1.378 0.274 -0.019 RESID 556 (E): 2.229 -0.147 1.897 1.466 0.650 0.333 RESID 557 (G): 2.101 ----- -0.421 1.067 ----- 0.903 RESID 558 (L): -3.553 0.221 0.169 -1.451 0.319 -1.218 RESID 559 (K): 3.017 -0.153 -0.113 0.119 0.584 -0.528 RESID 560 (G): 5.530 ----- -0.399 0.131 ----- 0.913 RESID 561 (K): -0.817 -0.079 -0.685 0.155 0.509 0.396 RESID 562 (I): -3.536 0.301 0.587 -0.785 0.068 -0.314 RESID 563 (S): 2.894 -0.209 -0.655 -0.470 0.360 0.836 RESID 564 (E): -1.865 -0.069 0.554 -0.502 0.118 -0.050 RESID 565 (A): -1.064 -0.025 0.803 -0.384 0.640 -0.000 RESID 566 (D): 2.385 0.122 -0.804 -0.527 -0.426 0.023 RESID 567 (K): -0.138 -0.268 -1.301 0.743 0.168 0.152 RESID 568 (K): -0.644 -0.143 -1.499 -0.349 -0.038 -0.657 RESID 569 (K): -1.535 -0.062 1.082 0.666 0.644 -0.432 RESID 570 (V): -2.635 -0.284 0.608 1.019 0.424 -0.403 RESID 571 (L): -0.820 -0.054 1.400 0.124 -0.193 0.581 RESID 572 (D): 1.191 0.026 0.817 -0.591 -1.256 0.913 RESID 573 (K): 1.227 0.190 0.256 -1.686 -0.768 -0.274 RESID 574 (C): -0.678 -0.189 -0.500 1.145 -0.396 0.037 RESID 575 (Q): -0.980 -0.069 -0.376 -0.036 0.016 0.042 RESID 576 (E): 0.982 -0.088 0.510 0.153 0.440 0.234 RESID 577 (V): -0.340 -0.095 -0.962 1.361 -0.363 0.161 RESID 578 (I): 2.234 -0.055 0.406 -0.570 0.015 -0.029 RESID 579 (S): 0.355 0.013 0.659 0.519 -0.121 0.271 RESID 580 (W): 1.007 -0.410 1.426 1.341 -1.078 0.423 RESID 581 (L): 2.128 -0.233 -0.006 0.047 1.018 0.260 RESID 582 (D): -0.441 -0.179 -0.587 0.114 0.068 -0.246 RESID 583 (A): -2.583 -0.017 -0.478 -1.288 0.550 -0.113 RESID 584 (N): 2.766 -0.194 -0.650 0.697 -0.287 -0.738 RESID 585 (T): -2.593 -0.271 0.804 0.380 0.422 -0.343 RESID 586 (L): 1.628 0.017 -0.328 0.345 0.496 0.604 RESID 587 (A): 0.063 -0.126 -1.057 0.568 0.003 -0.213 RESID 588 (E): -1.603 -0.100 -0.334 -0.219 0.326 0.087 RESID 589 (K): 0.131 -0.035 0.510 0.582 0.685 -0.052 RESID 590 (D): -1.852 0.027 0.003 -0.515 0.083 0.046 RESID 591 (E): 0.025 -0.095 0.663 0.675 0.624 -0.019 RESID 592 (F): -1.799 -0.263 0.289 0.101 0.161 -0.133 RESID 593 (E): -1.034 0.183 -0.304 -0.586 0.170 -0.890 RESID 594 (H): 0.540 -0.052 0.544 0.367 -0.831 0.000 RESID 595 (K): -1.429 -0.103 -0.335 -2.061 -1.058 -0.064 RESID 596 (R): 0.966 -0.095 -0.260 0.288 -0.272 -0.435 RESID 597 (K): 0.112 -0.149 -0.123 0.822 0.440 0.265 RESID 598 (E): -1.407 -0.127 0.410 0.190 1.063 -0.534 RESID 599 (L): -0.725 0.056 0.308 0.594 0.650 -0.619 RESID 600 (E): 2.037 0.092 -1.355 0.124 0.719 0.506 RESID 601 (Q): -1.837 -0.145 0.392 0.476 -0.197 -0.110 RESID 602 (V): -2.240 -0.183 0.059 0.380 0.868 -0.430 RESID 603 (C): -1.487 -0.390 0.069 4.154 1.990 -0.134 RESID 604 (N): -1.482 0.058 ----- 0.057 -0.769 0.224 RESID 605 (P): ----- 0.015 -0.040 0.256 0.340 ----- RESID 606 (I): 1.323 -0.190 -1.080 -0.559 1.509 -0.503 RESID 607 (I): -6.330 0.216 -1.346 -2.355 0.939 -0.720 RESID 608 (S): -0.271 -0.033 -0.411 -0.244 0.470 -0.666 RESID 609 (G): 1.817 ----- -0.376 0.548 ----- 0.263 DATA CS_STAT_INFO N RMS: 2.107 ppm Count: 71 Average Difference: 0.252 +/- 2.107 ppm DATA CS_STAT_INFO HA RMS: 0.189 ppm Count: 75 Average Difference: 0.085 +/- 0.170 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 71 Average Difference: 0.039 +/- 0.825 ppm DATA CS_STAT_INFO CA RMS: 0.922 ppm Count: 72 Average Difference: -0.077 +/- 0.925 ppm DATA CS_STAT_INFO CB RMS: 0.631 ppm Count: 69 Average Difference: -0.194 +/- 0.605 ppm DATA CS_STAT_INFO HN RMS: 0.462 ppm Count: 71 Average Difference: 0.071 +/- 0.460 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 125.203 2.137 RESID 538 (A): HA 4.107 4.107 3.987 0.120 RESID 538 (A): C 179.658 179.658 178.361 1.297 RESID 538 (A): CA 54.791 54.791 54.058 0.733 RESID 538 (A): CB 18.607 18.607 18.488 0.119 RESID 538 (A): H 8.781 8.781 8.248 0.533 RESID 539 (K): N 120.439 120.439 117.976 2.463 RESID 539 (K): HA 3.265 3.265 3.411 -0.146 RESID 539 (K): C 177.428 177.428 178.013 -0.585 RESID 539 (K): CA 59.741 59.741 58.889 0.852 RESID 539 (K): CB 32.242 32.242 31.691 0.551 RESID 539 (K): H 8.006 8.006 7.609 0.397 RESID 540 (N): N 117.109 117.109 117.750 -0.641 RESID 540 (N): HA 4.381 4.381 4.370 0.011 RESID 540 (N): C 177.598 177.598 177.450 0.148 RESID 540 (N): CA 55.758 55.758 56.128 -0.370 RESID 540 (N): CB 38.286 38.286 37.502 0.784 RESID 540 (N): H 7.789 7.789 7.391 0.398 RESID 541 (A): N 122.489 122.489 123.218 -0.729 RESID 541 (A): HA 4.104 4.104 4.158 -0.054 RESID 541 (A): C 180.393 180.393 180.014 0.379 RESID 541 (A): CA 55.036 55.036 55.020 0.016 RESID 541 (A): CB 18.155 18.155 18.439 -0.284 RESID 541 (A): H 8.209 8.209 7.525 0.684 RESID 542 (L): N 120.603 120.603 119.904 0.699 RESID 542 (L): HA 4.193 4.193 4.156 0.037 RESID 542 (L): C 177.015 177.015 178.878 -1.863 RESID 542 (L): CA 57.955 57.955 57.978 -0.023 RESID 542 (L): CB 41.223 41.223 41.106 0.117 RESID 542 (L): H 7.775 7.775 8.214 -0.439 RESID 543 (E): N 119.550 119.550 119.894 -0.344 RESID 543 (E): HA 3.555 3.555 4.146 -0.591 RESID 543 (E): C 177.949 177.949 179.140 -1.191 RESID 543 (E): CA 60.312 60.312 60.215 0.097 RESID 543 (E): CB 30.425 30.425 29.866 0.559 RESID 543 (E): H 8.418 8.418 8.995 -0.577 RESID 544 (S): N 112.181 112.181 116.202 -4.021 RESID 544 (S): HA 4.192 4.192 4.220 -0.028 RESID 544 (S): C 176.285 176.285 176.630 -0.345 RESID 544 (S): CA 61.890 61.890 62.151 -0.261 RESID 544 (S): CB 63.000 63.000 63.055 -0.055 RESID 544 (S): H 8.313 8.313 8.008 0.305 RESID 545 (Y): N 122.309 122.309 123.445 -1.136 RESID 545 (Y): HA 4.389 4.389 4.158 0.231 RESID 545 (Y): C 177.193 177.193 177.007 0.186 RESID 545 (Y): CA 61.342 61.342 61.454 -0.112 RESID 545 (Y): CB 38.887 38.887 38.331 0.556 RESID 545 (Y): H 7.811 7.811 8.049 -0.238 RESID 546 (A): N 120.404 120.404 122.121 -1.717 RESID 546 (A): HA 3.789 3.789 4.173 -0.384 RESID 546 (A): C 179.480 179.480 179.661 -0.181 RESID 546 (A): CA 55.688 55.688 54.930 0.758 RESID 546 (A): CB 17.626 17.626 18.191 -0.565 RESID 546 (A): H 8.456 8.456 8.700 -0.244 RESID 547 (F): N 116.158 116.158 118.469 -2.311 RESID 547 (F): HA 4.145 4.145 4.105 0.040 RESID 547 (F): C 179.133 179.133 177.900 1.233 RESID 547 (F): CA 61.413 61.413 62.688 -1.275 RESID 547 (F): CB 38.280 38.280 38.722 -0.442 RESID 547 (F): H 8.430 8.430 8.902 -0.472 RESID 548 (N): N 120.231 120.231 118.493 1.738 RESID 548 (N): HA 4.419 4.419 4.472 -0.053 RESID 548 (N): C 178.326 178.326 177.969 0.357 RESID 548 (N): CA 55.952 55.952 56.322 -0.370 RESID 548 (N): CB 37.954 37.954 38.142 -0.188 RESID 548 (N): H 8.654 8.654 8.501 0.153 RESID 549 (M): N 121.990 121.990 118.580 3.410 RESID 549 (M): HA 4.278 4.278 4.217 0.061 RESID 549 (M): C 176.929 176.929 178.211 -1.282 RESID 549 (M): CA 57.182 57.182 57.772 -0.590 RESID 549 (M): CB 32.998 32.998 31.852 1.146 RESID 549 (M): H 8.331 8.331 8.273 0.058 RESID 550 (K): N 119.946 119.946 120.405 -0.459 RESID 550 (K): HA 3.715 3.715 3.882 -0.167 RESID 550 (K): C 177.879 177.879 178.840 -0.961 RESID 550 (K): CA 59.971 59.971 60.042 -0.071 RESID 550 (K): CB 32.810 32.810 32.236 0.574 RESID 550 (K): H 7.731 7.731 8.371 -0.640 RESID 551 (S): N 111.477 111.477 114.814 -3.337 RESID 551 (S): HA 4.093 4.093 4.216 -0.123 RESID 551 (S): C 177.031 177.031 176.264 0.767 RESID 551 (S): CA 61.173 61.173 60.852 0.321 RESID 551 (S): CB 63.007 63.007 62.929 0.078 RESID 551 (S): H 7.766 7.766 8.329 -0.563 RESID 552 (A): N 123.689 123.689 122.807 0.882 RESID 552 (A): HA 4.083 4.083 4.148 -0.065 RESID 552 (A): C 180.384 180.384 179.753 0.631 RESID 552 (A): CA 55.288 55.288 54.709 0.579 RESID 552 (A): CB 18.165 18.165 18.622 -0.457 RESID 552 (A): H 8.089 8.089 7.765 0.324 RESID 553 (V): N 109.294 109.294 113.245 -3.951 RESID 553 (V): HA 4.016 4.016 3.853 0.163 RESID 553 (V): C 176.352 176.352 177.478 -1.126 RESID 553 (V): CA 63.758 63.758 65.080 -1.322 RESID 553 (V): CB 31.652 31.652 32.030 -0.378 RESID 553 (V): H 7.560 7.560 7.559 0.001 RESID 554 (E): N 118.414 118.414 117.966 0.448 RESID 554 (E): HA 4.215 4.215 4.203 0.012 RESID 554 (E): C 176.794 176.794 176.691 0.103 RESID 554 (E): CA 56.744 56.744 56.358 0.386 RESID 554 (E): CB 30.159 30.159 29.248 0.911 RESID 554 (E): H 7.389 7.389 7.767 -0.378 RESID 555 (D): N 120.735 120.735 120.228 0.507 RESID 555 (D): HA 4.367 4.367 4.502 -0.135 RESID 555 (D): C 178.171 178.171 177.066 1.105 RESID 555 (D): CA 55.867 55.867 54.448 1.419 RESID 555 (D): CB 42.874 42.874 42.494 0.380 RESID 555 (D): H 7.224 7.224 7.235 -0.011 RESID 556 (E): N 126.927 126.927 124.353 2.574 RESID 556 (E): HA 3.981 3.981 4.062 -0.081 RESID 556 (E): C 178.691 178.691 176.827 1.864 RESID 556 (E): CA 59.144 59.144 58.213 0.931 RESID 556 (E): CB 29.550 29.550 29.373 0.177 RESID 556 (E): H 9.007 9.007 8.787 0.220 RESID 557 (G): N 108.255 108.255 107.232 1.023 RESID 557 (G): C 175.344 175.344 175.147 0.197 RESID 557 (G): CA 46.408 46.408 45.721 0.687 RESID 557 (G): H 9.031 9.031 8.708 0.323 RESID 558 (L): N 119.463 119.463 121.287 -1.824 RESID 558 (L): HA 4.346 4.346 4.277 0.069 RESID 558 (L): C 177.893 177.893 176.097 1.796 RESID 558 (L): CA 54.920 54.920 54.827 0.093 RESID 558 (L): CB 42.386 42.386 42.406 -0.020 RESID 558 (L): H 7.606 7.606 8.092 -0.486 RESID 559 (K): N 120.994 120.994 119.246 1.748 RESID 559 (K): HA 4.072 4.072 4.157 -0.085 RESID 559 (K): C 177.830 177.830 177.099 0.731 RESID 559 (K): CA 58.477 58.477 57.510 0.967 RESID 559 (K): CB 32.359 32.359 31.563 0.796 RESID 559 (K): H 7.572 7.572 7.710 -0.138 RESID 560 (G): N 111.895 111.895 115.322 -3.427 RESID 560 (G): C 174.451 174.451 175.270 -0.819 RESID 560 (G): CA 45.586 45.586 45.355 0.231 RESID 560 (G): H 8.770 8.770 8.371 0.399 RESID 561 (K): N 118.925 118.925 120.716 -1.791 RESID 561 (K): HA 4.336 4.336 4.283 0.053 RESID 561 (K): C 175.860 175.860 177.241 -1.381 RESID 561 (K): CA 56.866 56.866 57.498 -0.632 RESID 561 (K): CB 34.201 34.201 33.276 0.925 RESID 561 (K): H 8.116 8.116 7.861 0.255 RESID 562 (I): N 116.463 116.463 119.844 -3.381 RESID 562 (I): HA 4.498 4.498 4.350 0.148 RESID 562 (I): C 174.838 174.838 174.243 0.595 RESID 562 (I): CA 59.388 59.388 59.888 -0.500 RESID 562 (I): CB 40.669 40.669 40.335 0.334 RESID 562 (I): H 7.430 7.430 7.633 -0.203 RESID 563 (S): N 124.501 124.501 120.718 3.783 RESID 563 (S): HA 4.404 4.404 4.582 -0.178 RESID 563 (S): C 174.870 174.870 175.337 -0.467 RESID 563 (S): CA 57.432 57.432 57.121 0.311 RESID 563 (S): CB 64.793 64.793 64.465 0.328 RESID 563 (S): H 9.375 9.375 8.502 0.873 RESID 564 (E): N 122.048 122.048 123.696 -1.648 RESID 564 (E): HA 3.900 3.900 3.882 0.018 RESID 564 (E): C 179.396 179.396 178.591 0.805 RESID 564 (E): CA 59.714 59.714 60.209 -0.495 RESID 564 (E): CB 29.218 29.218 29.260 -0.042 RESID 564 (E): H 8.970 8.970 9.040 -0.070 RESID 565 (A): N 120.829 120.829 121.501 -0.672 RESID 565 (A): HA 4.046 4.046 4.056 -0.010 RESID 565 (A): C 180.524 180.524 179.666 0.858 RESID 565 (A): CA 55.038 55.038 55.310 -0.272 RESID 565 (A): CB 18.463 18.463 17.941 0.522 RESID 565 (A): H 8.465 8.465 8.416 0.049 RESID 566 (D): N 121.111 121.111 119.173 1.938 RESID 566 (D): HA 4.439 4.439 4.312 0.127 RESID 566 (D): C 177.738 177.738 178.549 -0.811 RESID 566 (D): CA 57.306 57.306 58.114 -0.808 RESID 566 (D): CB 39.955 39.955 40.305 -0.350 RESID 566 (D): H 7.835 7.835 7.708 0.127 RESID 567 (K): N 121.278 121.278 121.134 0.144 RESID 567 (K): HA 3.593 3.593 3.811 -0.218 RESID 567 (K): C 177.700 177.700 178.778 -1.078 RESID 567 (K): CA 60.553 60.553 59.718 0.835 RESID 567 (K): CB 32.596 32.596 32.461 0.135 RESID 567 (K): H 8.379 8.379 8.118 0.261 RESID 568 (K): N 117.531 117.531 118.435 -0.904 RESID 568 (K): HA 3.839 3.839 3.920 -0.081 RESID 568 (K): C 177.391 177.391 178.868 -1.477 RESID 568 (K): CA 59.407 59.407 59.868 -0.461 RESID 568 (K): CB 32.481 32.481 32.464 0.017 RESID 568 (K): H 7.846 7.846 8.567 -0.721 RESID 569 (K): N 118.376 118.376 119.031 -0.655 RESID 569 (K): HA 3.999 3.999 4.047 -0.048 RESID 569 (K): C 180.064 180.064 178.976 1.088 RESID 569 (K): CA 59.953 59.953 59.441 0.512 RESID 569 (K): CB 32.854 32.854 32.057 0.797 RESID 569 (K): H 7.647 7.647 7.992 -0.345 RESID 570 (V): N 118.353 118.353 121.048 -2.695 RESID 570 (V): HA 3.474 3.474 3.741 -0.267 RESID 570 (V): C 178.019 178.019 177.437 0.582 RESID 570 (V): CA 66.952 66.952 65.904 1.048 RESID 570 (V): CB 32.533 32.533 32.092 0.441 RESID 570 (V): H 7.638 7.638 7.927 -0.289 RESID 571 (L): N 120.671 120.671 121.389 -0.718 RESID 571 (L): HA 3.790 3.790 3.826 -0.036 RESID 571 (L): C 180.444 180.444 179.028 1.416 RESID 571 (L): CA 58.913 58.913 58.738 0.175 RESID 571 (L): CB 41.208 41.208 41.291 -0.083 RESID 571 (L): H 8.693 8.693 8.264 0.429 RESID 572 (D): N 120.071 120.071 118.994 1.077 RESID 572 (D): HA 4.319 4.319 4.293 0.026 RESID 572 (D): C 179.345 179.345 178.533 0.812 RESID 572 (D): CA 57.283 57.283 57.595 -0.312 RESID 572 (D): CB 39.676 39.676 40.761 -1.085 RESID 572 (D): H 9.265 9.265 8.477 0.788 RESID 573 (K): N 121.858 121.858 120.779 1.079 RESID 573 (K): HA 4.260 4.260 4.359 -0.099 RESID 573 (K): C 178.856 178.856 178.768 0.088 RESID 573 (K): CA 57.061 57.061 58.394 -1.333 RESID 573 (K): CB 30.986 30.986 31.820 -0.834 RESID 573 (K): H 7.674 7.674 8.038 -0.364 RESID 574 (C): N 117.635 117.635 118.850 -1.215 RESID 574 (C): HA 3.863 3.863 4.097 -0.234 RESID 574 (C): C 176.479 176.479 176.958 -0.479 RESID 574 (C): CA 65.570 65.570 64.398 1.172 RESID 574 (C): CB 26.680 26.680 26.972 -0.292 RESID 574 (C): H 8.818 8.818 8.688 0.130 RESID 575 (Q): N 118.089 118.089 119.364 -1.275 RESID 575 (Q): HA 3.959 3.959 3.996 -0.037 RESID 575 (Q): C 178.023 178.023 178.629 -0.606 RESID 575 (Q): CA 58.669 58.669 58.825 -0.157 RESID 575 (Q): CB 28.090 28.090 28.138 -0.048 RESID 575 (Q): H 8.203 8.203 8.562 -0.359 RESID 576 (E): N 121.535 121.535 120.608 0.927 RESID 576 (E): HA 3.992 3.992 3.999 -0.007 RESID 576 (E): C 179.586 179.586 179.262 0.324 RESID 576 (E): CA 59.889 59.889 59.825 0.064 RESID 576 (E): CB 30.013 30.013 29.648 0.365 RESID 576 (E): H 8.074 8.074 8.017 0.057 RESID 577 (V): N 120.038 120.038 120.075 -0.037 RESID 577 (V): HA 3.711 3.711 3.867 -0.156 RESID 577 (V): C 177.102 177.102 177.587 -0.485 RESID 577 (V): CA 67.120 67.120 65.782 1.338 RESID 577 (V): CB 31.532 31.532 31.909 -0.377 RESID 577 (V): H 8.144 8.144 8.060 0.084 RESID 578 (I): N 122.306 122.306 120.684 1.622 RESID 578 (I): HA 3.697 3.697 3.767 -0.070 RESID 578 (I): C 178.491 178.491 177.978 0.513 RESID 578 (I): CA 65.618 65.618 65.969 -0.351 RESID 578 (I): CB 37.687 37.687 37.788 -0.101 RESID 578 (I): H 8.504 8.504 8.653 -0.149 RESID 579 (S): N 115.928 115.928 115.741 0.187 RESID 579 (S): HA 4.265 4.265 4.286 -0.021 RESID 579 (S): C 177.129 177.129 176.055 1.074 RESID 579 (S): CA 62.208 62.208 62.000 0.208 RESID 579 (S): CB 62.906 62.906 62.885 0.021 RESID 579 (S): H 8.562 8.562 8.345 0.217 RESID 580 (W): N 124.917 124.917 124.756 0.161 RESID 580 (W): HA 4.041 4.041 4.435 -0.394 RESID 580 (W): C 179.278 179.278 177.469 1.809 RESID 580 (W): CA 62.505 62.505 61.358 1.147 RESID 580 (W): CB 28.518 28.518 29.543 -1.025 RESID 580 (W): H 8.406 8.406 7.980 0.426 RESID 581 (L): N 122.211 122.211 119.699 2.512 RESID 581 (L): HA 3.656 3.656 3.815 -0.159 RESID 581 (L): C 179.119 179.119 178.556 0.563 RESID 581 (L): CA 58.434 58.434 58.094 0.340 RESID 581 (L): CB 42.539 42.539 41.691 0.848 RESID 581 (L): H 9.012 9.012 8.752 0.260 RESID 582 (D): N 117.724 117.724 116.785 0.939 RESID 582 (D): HA 4.278 4.278 4.353 -0.075 RESID 582 (D): C 177.154 177.154 177.517 -0.363 RESID 582 (D): CA 56.794 56.794 56.827 -0.033 RESID 582 (D): CB 41.189 41.189 41.185 0.004 RESID 582 (D): H 7.665 7.665 7.888 -0.223 RESID 583 (A): N 118.604 118.604 119.954 -1.350 RESID 583 (A): HA 4.288 4.288 4.253 0.035 RESID 583 (A): C 177.776 177.776 178.002 -0.226 RESID 583 (A): CA 52.353 52.353 53.404 -1.051 RESID 583 (A): CB 19.893 19.893 19.410 0.483 RESID 583 (A): H 7.129 7.129 7.138 -0.009 RESID 584 (N): N 118.883 118.883 116.929 1.954 RESID 584 (N): HA 4.671 4.671 4.857 -0.186 RESID 584 (N): C 174.761 174.761 175.554 -0.793 RESID 584 (N): CA 52.848 52.848 52.068 0.780 RESID 584 (N): CB 37.968 37.968 38.044 -0.076 RESID 584 (N): H 7.284 7.284 8.120 -0.836 RESID 585 (T): N 112.258 112.258 114.568 -2.310 RESID 585 (T): HA 3.967 3.967 4.208 -0.241 RESID 585 (T): C 175.787 175.787 175.104 0.683 RESID 585 (T): CA 65.175 65.175 64.395 0.780 RESID 585 (T): CB 69.336 69.336 68.794 0.542 RESID 585 (T): H 7.615 7.615 8.133 -0.518 RESID 586 (L): N 120.550 120.550 119.636 0.914 RESID 586 (L): HA 4.543 4.543 4.543 0.000 RESID 586 (L): C 176.635 176.635 176.972 -0.337 RESID 586 (L): CA 53.961 53.961 53.810 0.151 RESID 586 (L): CB 41.072 41.072 40.527 0.545 RESID 586 (L): H 8.254 8.254 7.594 0.660 RESID 587 (A): N 123.048 123.048 123.207 -0.159 RESID 587 (A): HA 4.076 4.076 4.115 -0.039 RESID 587 (A): C 176.356 176.356 176.963 -0.607 RESID 587 (A): CA 52.596 52.596 52.182 0.414 RESID 587 (A): CB 19.431 19.431 19.364 0.067 RESID 587 (A): H 7.124 7.124 7.567 -0.443 RESID 588 (E): N 118.471 118.471 119.777 -1.306 RESID 588 (E): HA 4.360 4.360 4.744 -0.384 RESID 588 (E): C 177.945 177.945 178.354 -0.409 RESID 588 (E): CA 55.737 55.737 55.187 0.550 RESID 588 (E): CB 31.199 31.199 32.120 -0.921 RESID 588 (E): H 8.429 8.429 8.439 -0.010 RESID 589 (K): N 121.635 121.635 120.242 1.393 RESID 589 (K): HA 4.150 4.150 4.194 -0.044 RESID 589 (K): C 178.445 178.445 177.811 0.634 RESID 589 (K): CA 60.707 60.707 60.295 0.412 RESID 589 (K): CB 32.790 32.790 31.972 0.818 RESID 589 (K): H 8.763 8.763 8.831 -0.068 RESID 590 (D): N 116.537 116.537 116.829 -0.292 RESID 590 (D): HA 4.320 4.320 4.661 -0.341 RESID 590 (D): C 178.649 178.649 178.737 -0.088 RESID 590 (D): CA 57.012 57.012 57.039 -0.028 RESID 590 (D): CB 40.089 40.089 39.562 0.527 RESID 590 (D): H 8.814 8.814 8.875 -0.061 RESID 591 (E): N 119.611 119.611 121.321 -1.710 RESID 591 (E): HA 4.065 4.065 4.133 -0.068 RESID 591 (E): C 179.582 179.582 178.943 0.639 RESID 591 (E): CA 59.513 59.513 59.528 -0.014 RESID 591 (E): CB 29.813 29.813 29.252 0.561 RESID 591 (E): H 7.785 7.785 7.785 -0.000 RESID 592 (F): N 117.509 117.509 118.757 -1.248 RESID 592 (F): HA 4.225 4.225 4.491 -0.266 RESID 592 (F): C 178.436 178.436 178.068 0.368 RESID 592 (F): CA 61.611 61.611 61.992 -0.381 RESID 592 (F): CB 38.834 38.834 38.910 -0.076 RESID 592 (F): H 7.443 7.443 7.759 -0.316 RESID 593 (E): N 118.501 118.501 119.368 -0.867 RESID 593 (E): HA 4.134 4.134 3.888 0.246 RESID 593 (E): C 178.855 178.855 178.551 0.304 RESID 593 (E): CA 58.984 58.984 59.910 -0.925 RESID 593 (E): CB 29.067 29.067 29.463 -0.396 RESID 593 (E): H 7.952 7.952 8.881 -0.929 RESID 594 (H): N 118.563 118.563 118.795 -0.232 RESID 594 (H): HA 4.213 4.213 4.332 -0.119 RESID 594 (H): C 177.856 177.856 177.232 0.624 RESID 594 (H): CA 59.268 59.268 59.431 -0.163 RESID 594 (H): CB 29.037 29.037 30.263 -1.226 RESID 594 (H): H 8.126 8.126 8.270 -0.144 RESID 595 (K): N 119.034 119.034 119.822 -0.788 RESID 595 (K): HA 3.694 3.694 3.694 -0.000 RESID 595 (K): C 178.057 178.057 178.642 -0.585 RESID 595 (K): CA 57.147 57.147 57.986 -0.839 RESID 595 (K): CB 30.777 30.777 31.759 -0.981 RESID 595 (K): H 7.733 7.733 7.649 0.084 RESID 596 (R): N 120.071 120.071 119.587 0.484 RESID 596 (R): HA 3.648 3.648 3.695 -0.047 RESID 596 (R): C 177.921 177.921 178.048 -0.127 RESID 596 (R): CA 60.178 60.178 59.956 0.222 RESID 596 (R): CB 29.805 29.805 30.032 -0.227 RESID 596 (R): H 8.167 8.167 8.462 -0.295 RESID 597 (K): N 118.731 118.731 118.207 0.524 RESID 597 (K): HA 3.886 3.886 4.101 -0.215 RESID 597 (K): C 178.963 178.963 179.370 -0.407 RESID 597 (K): CA 59.237 59.237 58.287 0.950 RESID 597 (K): CB 31.899 31.899 31.417 0.482 RESID 597 (K): H 7.948 7.948 7.588 0.360 RESID 598 (E): N 118.881 118.881 119.419 -0.538 RESID 598 (E): HA 3.876 3.876 3.867 0.009 RESID 598 (E): C 179.408 179.408 178.918 0.490 RESID 598 (E): CA 59.385 59.385 58.958 0.427 RESID 598 (E): CB 30.403 30.403 29.219 1.184 RESID 598 (E): H 7.794 7.794 7.426 0.368 RESID 599 (L): N 119.904 119.904 120.957 -1.053 RESID 599 (L): HA 4.070 4.070 3.898 0.172 RESID 599 (L): C 178.814 178.814 178.655 0.159 RESID 599 (L): CA 57.996 57.996 57.718 0.278 RESID 599 (L): CB 42.020 42.020 41.331 0.689 RESID 599 (L): H 7.800 7.800 8.316 -0.516 RESID 600 (E): N 122.446 122.446 118.935 3.511 RESID 600 (E): HA 4.166 4.166 4.035 0.131 RESID 600 (E): C 178.550 178.550 179.597 -1.047 RESID 600 (E): CA 59.731 59.731 59.401 0.330 RESID 600 (E): CB 30.269 30.269 29.348 0.921 RESID 600 (E): H 8.948 8.948 8.395 0.553 RESID 601 (Q): N 116.068 116.068 117.910 -1.842 RESID 601 (Q): HA 3.951 3.951 4.067 -0.116 RESID 601 (Q): C 178.277 178.277 177.953 0.324 RESID 601 (Q): CA 58.526 58.526 58.319 0.207 RESID 601 (Q): CB 28.622 28.622 28.557 0.065 RESID 601 (Q): H 8.109 8.109 7.672 0.437 RESID 602 (V): N 116.121 116.121 119.908 -3.787 RESID 602 (V): HA 3.805 3.805 3.901 -0.096 RESID 602 (V): C 177.423 177.423 176.901 0.522 RESID 602 (V): CA 65.105 65.105 64.413 0.692 RESID 602 (V): CB 33.177 33.177 31.936 1.241 RESID 602 (V): H 7.171 7.171 7.493 -0.322 RESID 603 (C): N 114.504 114.504 114.358 0.146 RESID 603 (C): HA 3.998 3.998 4.321 -0.323 RESID 603 (C): C 176.503 176.503 176.449 0.054 RESID 603 (C): CA 63.325 63.325 59.897 3.428 RESID 603 (C): CB 28.665 28.665 28.377 0.288 RESID 603 (C): H 8.138 8.138 8.048 0.090 RESID 604 (N): N 119.915 119.915 121.599 -1.684 RESID 604 (N): HA 4.574 4.574 4.501 0.073 RESID 604 (N): CA 57.815 57.815 57.512 0.303 RESID 604 (N): CB 35.815 35.815 36.413 -0.598 RESID 604 (N): H 9.045 9.045 8.605 0.440 RESID 605 (P): HA 4.271 4.271 4.253 0.018 RESID 605 (P): C 177.471 177.471 177.241 0.230 RESID 605 (P): CA 65.670 65.670 65.190 0.480 RESID 605 (P): CB 31.588 31.588 31.312 0.276 RESID 606 (I): N 115.752 115.752 113.554 2.198 RESID 606 (I): HA 3.818 3.818 4.111 -0.293 RESID 606 (I): C 177.032 177.032 177.781 -0.749 RESID 606 (I): CA 63.318 63.318 62.977 0.341 RESID 606 (I): CB 39.624 39.624 38.688 0.937 RESID 606 (I): H 6.851 6.851 7.415 -0.564 RESID 607 (I): N 116.042 116.042 122.578 -6.536 RESID 607 (I): HA 4.006 4.006 3.789 0.217 RESID 607 (I): C 177.236 177.236 178.270 -1.034 RESID 607 (I): CA 61.726 61.726 63.703 -1.977 RESID 607 (I): CB 38.302 38.302 37.235 1.067 RESID 607 (I): H 8.032 8.032 8.911 -0.879 RESID 608 (S): N 115.855 115.855 115.754 0.101 RESID 608 (S): HA 4.277 4.277 4.252 0.025 RESID 608 (S): C 175.111 175.111 175.478 -0.367 RESID 608 (S): CA 60.134 60.134 60.414 -0.280 RESID 608 (S): CB 63.480 63.480 63.123 0.357 RESID 608 (S): H 8.001 8.001 8.242 -0.241 RESID 609 (G): N 109.991 109.991 107.017 2.974 RESID 609 (G): C 173.508 173.508 173.568 -0.060 RESID 609 (G): CA 45.315 45.315 45.060 0.255 RESID 609 (G): H 7.924 7.924 7.749 0.175 N HA C CA CB H RESID 539 (K): 2.463 -0.146 -0.585 0.852 0.551 0.397 RESID 540 (N): -0.641 0.011 0.148 -0.370 0.784 0.398 RESID 541 (A): -0.729 -0.054 0.379 0.016 -0.284 0.684 RESID 542 (L): 0.699 0.037 -1.863 -0.023 0.117 -0.439 RESID 543 (E): -0.344 -0.591 -1.191 0.097 0.559 -0.577 RESID 544 (S): -4.021 -0.028 -0.345 -0.261 -0.055 0.305 RESID 545 (Y): -1.136 0.231 0.186 -0.112 0.556 -0.238 RESID 546 (A): -1.717 -0.384 -0.181 0.758 -0.565 -0.244 RESID 547 (F): -2.311 0.040 1.233 -1.275 -0.442 -0.472 RESID 548 (N): 1.738 -0.053 0.357 -0.370 -0.188 0.153 RESID 549 (M): 3.410 0.061 -1.282 -0.590 1.146 0.058 RESID 550 (K): -0.459 -0.167 -0.961 -0.071 0.574 -0.640 RESID 551 (S): -3.337 -0.123 0.767 0.321 0.078 -0.563 RESID 552 (A): 0.882 -0.065 0.631 0.579 -0.457 0.324 RESID 553 (V): -3.951 0.163 -1.126 -1.322 -0.378 0.001 RESID 554 (E): 0.448 0.012 0.103 0.386 0.911 -0.378 RESID 555 (D): 0.507 -0.135 1.105 1.419 0.380 -0.011 RESID 556 (E): 2.574 -0.081 1.864 0.931 0.177 0.220 RESID 557 (G): 1.023 ----- 0.197 0.687 ----- 0.323 RESID 558 (L): -1.824 0.069 1.796 0.093 -0.020 -0.486 RESID 559 (K): 1.748 -0.085 0.731 0.967 0.796 -0.138 RESID 560 (G): -3.427 ----- -0.819 0.231 ----- 0.399 RESID 561 (K): -1.791 0.053 -1.381 -0.632 0.925 0.255 RESID 562 (I): -3.381 0.148 0.595 -0.500 0.334 -0.203 RESID 563 (S): 3.783 -0.178 -0.467 0.311 0.328 0.873 RESID 564 (E): -1.648 0.018 0.805 -0.495 -0.042 -0.070 RESID 565 (A): -0.672 -0.010 0.858 -0.272 0.522 0.049 RESID 566 (D): 1.938 0.127 -0.811 -0.808 -0.350 0.127 RESID 567 (K): 0.144 -0.218 -1.078 0.835 0.135 0.261 RESID 568 (K): -0.904 -0.081 -1.477 -0.461 0.017 -0.721 RESID 569 (K): -0.655 -0.048 1.088 0.512 0.797 -0.345 RESID 570 (V): -2.695 -0.267 0.582 1.048 0.441 -0.289 RESID 571 (L): -0.718 -0.036 1.416 0.175 -0.083 0.429 RESID 572 (D): 1.077 0.026 0.812 -0.312 -1.085 0.788 RESID 573 (K): 1.079 -0.099 0.088 -1.333 -0.834 -0.364 RESID 574 (C): -1.215 -0.234 -0.479 1.172 -0.292 0.130 RESID 575 (Q): -1.275 -0.037 -0.606 -0.157 -0.048 -0.359 RESID 576 (E): 0.927 -0.007 0.324 0.064 0.365 0.057 RESID 577 (V): -0.037 -0.156 -0.485 1.338 -0.377 0.084 RESID 578 (I): 1.622 -0.070 0.513 -0.351 -0.101 -0.149 RESID 579 (S): 0.187 -0.021 1.074 0.208 0.021 0.217 RESID 580 (W): 0.161 -0.394 1.809 1.147 -1.025 0.426 RESID 581 (L): 2.512 -0.159 0.563 0.340 0.848 0.260 RESID 582 (D): 0.939 -0.075 -0.363 -0.033 0.004 -0.223 RESID 583 (A): -1.350 0.035 -0.226 -1.051 0.483 -0.009 RESID 584 (N): 1.954 -0.186 -0.793 0.780 -0.076 -0.836 RESID 585 (T): -2.310 -0.241 0.683 0.780 0.542 -0.518 RESID 586 (L): 0.914 0.000 -0.337 0.151 0.545 0.660 RESID 587 (A): -0.159 -0.039 -0.607 0.414 0.067 -0.443 RESID 588 (E): -1.306 -0.384 -0.409 0.550 -0.921 -0.010 RESID 589 (K): 1.393 -0.044 0.634 0.412 0.818 -0.068 RESID 590 (D): -0.292 -0.341 -0.088 -0.028 0.527 -0.061 RESID 591 (E): -1.710 -0.068 0.639 -0.014 0.561 -0.000 RESID 592 (F): -1.248 -0.266 0.368 -0.381 -0.076 -0.316 RESID 593 (E): -0.867 0.246 0.304 -0.925 -0.396 -0.929 RESID 594 (H): -0.232 -0.119 0.624 -0.163 -1.226 -0.144 RESID 595 (K): -0.788 -0.000 -0.585 -0.839 -0.981 0.084 RESID 596 (R): 0.484 -0.047 -0.127 0.222 -0.227 -0.295 RESID 597 (K): 0.524 -0.215 -0.407 0.950 0.482 0.360 RESID 598 (E): -0.538 0.009 0.490 0.427 1.184 0.368 RESID 599 (L): -1.053 0.172 0.159 0.278 0.689 -0.516 RESID 600 (E): 3.511 0.131 -1.047 0.330 0.921 0.553 RESID 601 (Q): -1.842 -0.116 0.324 0.207 0.065 0.437 RESID 602 (V): -3.787 -0.096 0.522 0.692 1.241 -0.322 RESID 603 (C): 0.146 -0.323 0.054 3.428 0.288 0.090 RESID 604 (N): -1.684 0.073 ----- 0.303 -0.598 0.440 RESID 605 (P): ----- 0.018 0.230 0.480 0.276 ----- RESID 606 (I): 2.198 -0.293 -0.749 0.341 0.937 -0.564 RESID 607 (I): -6.536 0.217 -1.034 -1.977 1.067 -0.879 RESID 608 (S): 0.101 0.025 -0.367 -0.280 0.357 -0.241 RESID 609 (G): 2.974 ----- -0.060 0.255 ----- 0.175 DATA CS_STAT_INFO N RMS: 1.987 ppm Count: 71 Average Difference: 0.259 +/- 1.984 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 75 Average Difference: 0.068 +/- 0.168 ppm DATA CS_STAT_INFO C RMS: 0.825 ppm Count: 71 Average Difference: -0.057 +/- 0.829 ppm DATA CS_STAT_INFO CA RMS: 0.785 ppm Count: 72 Average Difference: -0.150 +/- 0.776 ppm DATA CS_STAT_INFO CB RMS: 0.602 ppm Count: 69 Average Difference: -0.165 +/- 0.583 ppm DATA CS_STAT_INFO HN RMS: 0.410 ppm Count: 71 Average Difference: 0.030 +/- 0.412 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 538 (A): N 127.340 127.340 124.608 2.732 RESID 538 (A): HA 4.107 4.107 4.035 0.072 RESID 538 (A): C 179.658 179.658 179.014 0.644 RESID 538 (A): CA 54.791 54.791 54.572 0.219 RESID 538 (A): CB 18.607 18.607 18.168 0.439 RESID 538 (A): H 8.781 8.781 8.359 0.422 RESID 539 (K): N 120.439 120.439 118.154 2.285 RESID 539 (K): HA 3.265 3.265 3.342 -0.077 RESID 539 (K): C 177.428 177.428 177.764 -0.336 RESID 539 (K): CA 59.741 59.741 58.617 1.124 RESID 539 (K): CB 32.242 32.242 31.451 0.791 RESID 539 (K): H 8.006 8.006 7.713 0.293 RESID 540 (N): N 117.109 117.109 116.691 0.418 RESID 540 (N): HA 4.381 4.381 4.424 -0.043 RESID 540 (N): C 177.598 177.598 177.324 0.274 RESID 540 (N): CA 55.758 55.758 55.952 -0.194 RESID 540 (N): CB 38.286 38.286 37.819 0.467 RESID 540 (N): H 7.789 7.789 8.096 -0.307 RESID 541 (A): N 122.489 122.489 122.805 -0.316 RESID 541 (A): HA 4.104 4.104 4.116 -0.012 RESID 541 (A): C 180.393 180.393 180.144 0.249 RESID 541 (A): CA 55.036 55.036 55.056 -0.020 RESID 541 (A): CB 18.155 18.155 18.377 -0.222 RESID 541 (A): H 8.209 8.209 7.957 0.252 RESID 542 (L): N 120.603 120.603 119.618 0.985 RESID 542 (L): HA 4.193 4.193 4.097 0.096 RESID 542 (L): C 177.015 177.015 179.155 -2.140 RESID 542 (L): CA 57.955 57.955 58.021 -0.066 RESID 542 (L): CB 41.223 41.223 40.939 0.284 RESID 542 (L): H 7.775 7.775 8.235 -0.460 RESID 543 (E): N 119.550 119.550 120.343 -0.793 RESID 543 (E): HA 3.555 3.555 4.111 -0.556 RESID 543 (E): C 177.949 177.949 179.158 -1.209 RESID 543 (E): CA 60.312 60.312 60.214 0.098 RESID 543 (E): CB 30.425 30.425 29.675 0.750 RESID 543 (E): H 8.418 8.418 8.677 -0.259 RESID 544 (S): N 112.181 112.181 115.193 -3.012 RESID 544 (S): HA 4.192 4.192 4.152 0.040 RESID 544 (S): C 176.285 176.285 176.445 -0.160 RESID 544 (S): CA 61.890 61.890 61.519 0.371 RESID 544 (S): CB 63.000 63.000 63.095 -0.095 RESID 544 (S): H 8.313 8.313 8.316 -0.003 RESID 545 (Y): N 122.309 122.309 122.977 -0.668 RESID 545 (Y): HA 4.389 4.389 4.198 0.191 RESID 545 (Y): C 177.193 177.193 177.077 0.116 RESID 545 (Y): CA 61.342 61.342 61.331 0.011 RESID 545 (Y): CB 38.887 38.887 38.428 0.459 RESID 545 (Y): H 7.811 7.811 8.149 -0.338 RESID 546 (A): N 120.404 120.404 122.414 -2.010 RESID 546 (A): HA 3.789 3.789 4.187 -0.398 RESID 546 (A): C 179.480 179.480 179.710 -0.230 RESID 546 (A): CA 55.688 55.688 54.921 0.767 RESID 546 (A): CB 17.626 17.626 18.253 -0.627 RESID 546 (A): H 8.456 8.456 8.718 -0.262 RESID 547 (F): N 116.158 116.158 118.020 -1.862 RESID 547 (F): HA 4.145 4.145 4.116 0.029 RESID 547 (F): C 179.133 179.133 178.102 1.031 RESID 547 (F): CA 61.413 61.413 62.948 -1.535 RESID 547 (F): CB 38.280 38.280 38.792 -0.512 RESID 547 (F): H 8.430 8.430 9.132 -0.702 RESID 548 (N): N 120.231 120.231 118.163 2.068 RESID 548 (N): HA 4.419 4.419 4.446 -0.027 RESID 548 (N): C 178.326 178.326 177.462 0.864 RESID 548 (N): CA 55.952 55.952 56.214 -0.262 RESID 548 (N): CB 37.954 37.954 38.385 -0.431 RESID 548 (N): H 8.654 8.654 8.337 0.317 RESID 549 (M): N 121.990 121.990 118.565 3.425 RESID 549 (M): HA 4.278 4.278 4.168 0.110 RESID 549 (M): C 176.929 176.929 178.298 -1.369 RESID 549 (M): CA 57.182 57.182 57.943 -0.761 RESID 549 (M): CB 32.998 32.998 31.761 1.237 RESID 549 (M): H 8.331 8.331 8.185 0.146 RESID 550 (K): N 119.946 119.946 121.045 -1.099 RESID 550 (K): HA 3.715 3.715 3.900 -0.185 RESID 550 (K): C 177.879 177.879 178.969 -1.090 RESID 550 (K): CA 59.971 59.971 60.116 -0.145 RESID 550 (K): CB 32.810 32.810 32.235 0.575 RESID 550 (K): H 7.731 7.731 8.385 -0.654 RESID 551 (S): N 111.477 111.477 115.524 -4.047 RESID 551 (S): HA 4.093 4.093 4.159 -0.066 RESID 551 (S): C 177.031 177.031 176.025 1.006 RESID 551 (S): CA 61.173 61.173 61.479 -0.306 RESID 551 (S): CB 63.007 63.007 62.971 0.036 RESID 551 (S): H 7.766 7.766 8.265 -0.499 RESID 552 (A): N 123.689 123.689 122.266 1.423 RESID 552 (A): HA 4.083 4.083 4.166 -0.083 RESID 552 (A): C 180.384 180.384 180.073 0.311 RESID 552 (A): CA 55.288 55.288 54.703 0.585 RESID 552 (A): CB 18.165 18.165 18.774 -0.609 RESID 552 (A): H 8.089 8.089 7.812 0.277 RESID 553 (V): N 109.294 109.294 114.747 -5.453 RESID 553 (V): HA 4.016 4.016 3.833 0.183 RESID 553 (V): C 176.352 176.352 177.699 -1.347 RESID 553 (V): CA 63.758 63.758 65.347 -1.589 RESID 553 (V): CB 31.652 31.652 31.652 -0.000 RESID 553 (V): H 7.560 7.560 7.779 -0.219 RESID 554 (E): N 118.414 118.414 118.139 0.275 RESID 554 (E): HA 4.215 4.215 4.337 -0.122 RESID 554 (E): C 176.794 176.794 175.487 1.307 RESID 554 (E): CA 56.744 56.744 56.338 0.406 RESID 554 (E): CB 30.159 30.159 29.542 0.617 RESID 554 (E): H 7.389 7.389 7.818 -0.429 RESID 555 (D): N 120.735 120.735 120.759 -0.024 RESID 555 (D): HA 4.367 4.367 4.558 -0.191 RESID 555 (D): C 178.171 178.171 176.706 1.465 RESID 555 (D): CA 55.867 55.867 54.502 1.365 RESID 555 (D): CB 42.874 42.874 42.060 0.814 RESID 555 (D): H 7.224 7.224 7.355 -0.131 RESID 556 (E): N 126.927 126.927 124.278 2.649 RESID 556 (E): HA 3.981 3.981 4.210 -0.229 RESID 556 (E): C 178.691 178.691 176.914 1.777 RESID 556 (E): CA 59.144 59.144 56.928 2.216 RESID 556 (E): CB 29.550 29.550 29.138 0.412 RESID 556 (E): H 9.007 9.007 8.789 0.218 RESID 557 (G): N 108.255 108.255 105.895 2.360 RESID 557 (G): C 175.344 175.344 175.266 0.078 RESID 557 (G): CA 46.408 46.408 45.297 1.111 RESID 557 (G): H 9.031 9.031 8.131 0.900 RESID 558 (L): N 119.463 119.463 121.283 -1.820 RESID 558 (L): HA 4.346 4.346 4.385 -0.039 RESID 558 (L): C 177.893 177.893 175.787 2.106 RESID 558 (L): CA 54.920 54.920 54.403 0.517 RESID 558 (L): CB 42.386 42.386 42.173 0.213 RESID 558 (L): H 7.606 7.606 7.697 -0.091 RESID 559 (K): N 120.994 120.994 118.834 2.160 RESID 559 (K): HA 4.072 4.072 4.069 0.003 RESID 559 (K): C 177.830 177.830 177.298 0.532 RESID 559 (K): CA 58.477 58.477 57.824 0.653 RESID 559 (K): CB 32.359 32.359 32.180 0.179 RESID 559 (K): H 7.572 7.572 7.275 0.297 RESID 560 (G): N 111.895 111.895 115.481 -3.586 RESID 560 (G): C 174.451 174.451 175.528 -1.077 RESID 560 (G): CA 45.586 45.586 45.558 0.028 RESID 560 (G): H 8.770 8.770 8.524 0.246 RESID 561 (K): N 118.925 118.925 120.999 -2.074 RESID 561 (K): HA 4.336 4.336 4.169 0.167 RESID 561 (K): C 175.860 175.860 176.546 -0.686 RESID 561 (K): CA 56.866 56.866 58.203 -1.337 RESID 561 (K): CB 34.201 34.201 33.196 1.005 RESID 561 (K): H 8.116 8.116 7.566 0.550 RESID 562 (I): N 116.463 116.463 118.421 -1.958 RESID 562 (I): HA 4.498 4.498 4.420 0.078 RESID 562 (I): C 174.838 174.838 173.865 0.973 RESID 562 (I): CA 59.388 59.388 59.434 -0.046 RESID 562 (I): CB 40.669 40.669 41.003 -0.334 RESID 562 (I): H 7.430 7.430 7.319 0.111 RESID 563 (S): N 124.501 124.501 121.115 3.386 RESID 563 (S): HA 4.404 4.404 4.551 -0.147 RESID 563 (S): C 174.870 174.870 175.385 -0.515 RESID 563 (S): CA 57.432 57.432 57.527 -0.095 RESID 563 (S): CB 64.793 64.793 64.112 0.681 RESID 563 (S): H 9.375 9.375 8.595 0.780 RESID 564 (E): N 122.048 122.048 125.092 -3.044 RESID 564 (E): HA 3.900 3.900 3.942 -0.042 RESID 564 (E): C 179.396 179.396 178.246 1.150 RESID 564 (E): CA 59.714 59.714 59.294 0.420 RESID 564 (E): CB 29.218 29.218 28.910 0.308 RESID 564 (E): H 8.970 8.970 9.068 -0.098 RESID 565 (A): N 120.829 120.829 122.281 -1.452 RESID 565 (A): HA 4.046 4.046 4.077 -0.031 RESID 565 (A): C 180.524 180.524 179.582 0.942 RESID 565 (A): CA 55.038 55.038 55.183 -0.145 RESID 565 (A): CB 18.463 18.463 17.977 0.486 RESID 565 (A): H 8.465 8.465 8.448 0.017 RESID 566 (D): N 121.111 121.111 119.171 1.940 RESID 566 (D): HA 4.439 4.439 4.318 0.121 RESID 566 (D): C 177.738 177.738 178.521 -0.783 RESID 566 (D): CA 57.306 57.306 58.293 -0.987 RESID 566 (D): CB 39.955 39.955 40.423 -0.468 RESID 566 (D): H 7.835 7.835 7.661 0.174 RESID 567 (K): N 121.278 121.278 120.955 0.323 RESID 567 (K): HA 3.593 3.593 3.828 -0.235 RESID 567 (K): C 177.700 177.700 178.683 -0.983 RESID 567 (K): CA 60.553 60.553 59.786 0.767 RESID 567 (K): CB 32.596 32.596 32.453 0.143 RESID 567 (K): H 8.379 8.379 8.358 0.021 RESID 568 (K): N 117.531 117.531 118.404 -0.873 RESID 568 (K): HA 3.839 3.839 3.979 -0.140 RESID 568 (K): C 177.391 177.391 178.951 -1.560 RESID 568 (K): CA 59.407 59.407 59.762 -0.355 RESID 568 (K): CB 32.481 32.481 32.539 -0.058 RESID 568 (K): H 7.846 7.846 8.387 -0.541 RESID 569 (K): N 118.376 118.376 119.397 -1.021 RESID 569 (K): HA 3.999 3.999 4.020 -0.021 RESID 569 (K): C 180.064 180.064 178.820 1.244 RESID 569 (K): CA 59.953 59.953 59.718 0.235 RESID 569 (K): CB 32.854 32.854 32.053 0.801 RESID 569 (K): H 7.647 7.647 8.226 -0.579 RESID 570 (V): N 118.353 118.353 121.098 -2.745 RESID 570 (V): HA 3.474 3.474 3.754 -0.280 RESID 570 (V): C 178.019 178.019 177.450 0.569 RESID 570 (V): CA 66.952 66.952 65.874 1.078 RESID 570 (V): CB 32.533 32.533 32.076 0.457 RESID 570 (V): H 7.638 7.638 8.095 -0.457 RESID 571 (L): N 120.671 120.671 121.359 -0.688 RESID 571 (L): HA 3.790 3.790 3.843 -0.053 RESID 571 (L): C 180.444 180.444 179.028 1.416 RESID 571 (L): CA 58.913 58.913 58.718 0.195 RESID 571 (L): CB 41.208 41.208 41.356 -0.148 RESID 571 (L): H 8.693 8.693 8.207 0.486 RESID 572 (D): N 120.071 120.071 118.994 1.077 RESID 572 (D): HA 4.319 4.319 4.299 0.020 RESID 572 (D): C 179.345 179.345 178.508 0.837 RESID 572 (D): CA 57.283 57.283 57.657 -0.374 RESID 572 (D): CB 39.676 39.676 40.843 -1.167 RESID 572 (D): H 9.265 9.265 8.390 0.875 RESID 573 (K): N 121.858 121.858 120.383 1.475 RESID 573 (K): HA 4.260 4.260 4.102 0.158 RESID 573 (K): C 178.856 178.856 178.841 0.015 RESID 573 (K): CA 57.061 57.061 58.773 -1.712 RESID 573 (K): CB 30.986 30.986 31.903 -0.917 RESID 573 (K): H 7.674 7.674 8.093 -0.419 RESID 574 (C): N 117.635 117.635 118.571 -0.936 RESID 574 (C): HA 3.863 3.863 4.103 -0.240 RESID 574 (C): C 176.479 176.479 176.952 -0.473 RESID 574 (C): CA 65.570 65.570 64.367 1.203 RESID 574 (C): CB 26.680 26.680 27.020 -0.340 RESID 574 (C): H 8.818 8.818 8.712 0.106 RESID 575 (Q): N 118.089 118.089 119.304 -1.215 RESID 575 (Q): HA 3.959 3.959 4.032 -0.073 RESID 575 (Q): C 178.023 178.023 178.791 -0.768 RESID 575 (Q): CA 58.669 58.669 58.858 -0.189 RESID 575 (Q): CB 28.090 28.090 28.234 -0.144 RESID 575 (Q): H 8.203 8.203 8.336 -0.133 RESID 576 (E): N 121.535 121.535 120.965 0.570 RESID 576 (E): HA 3.992 3.992 4.054 -0.062 RESID 576 (E): C 179.586 179.586 179.276 0.310 RESID 576 (E): CA 59.889 59.889 59.578 0.311 RESID 576 (E): CB 30.013 30.013 29.638 0.375 RESID 576 (E): H 8.074 8.074 8.078 -0.004 RESID 577 (V): N 120.038 120.038 120.049 -0.011 RESID 577 (V): HA 3.711 3.711 3.830 -0.119 RESID 577 (V): C 177.102 177.102 177.696 -0.594 RESID 577 (V): CA 67.120 67.120 65.790 1.331 RESID 577 (V): CB 31.532 31.532 31.869 -0.337 RESID 577 (V): H 8.144 8.144 7.937 0.207 RESID 578 (I): N 122.306 122.306 120.268 2.038 RESID 578 (I): HA 3.697 3.697 3.739 -0.042 RESID 578 (I): C 178.491 178.491 177.889 0.602 RESID 578 (I): CA 65.618 65.618 65.875 -0.257 RESID 578 (I): CB 37.687 37.687 37.680 0.007 RESID 578 (I): H 8.504 8.504 8.529 -0.025 RESID 579 (S): N 115.928 115.928 115.987 -0.059 RESID 579 (S): HA 4.265 4.265 4.258 0.007 RESID 579 (S): C 177.129 177.129 176.755 0.374 RESID 579 (S): CA 62.208 62.208 61.481 0.727 RESID 579 (S): CB 62.906 62.906 63.039 -0.133 RESID 579 (S): H 8.562 8.562 8.408 0.154 RESID 580 (W): N 124.917 124.917 125.971 -1.054 RESID 580 (W): HA 4.041 4.041 4.427 -0.386 RESID 580 (W): C 179.278 179.278 177.835 1.443 RESID 580 (W): CA 62.505 62.505 61.694 0.811 RESID 580 (W): CB 28.518 28.518 29.522 -1.004 RESID 580 (W): H 8.406 8.406 8.205 0.201 RESID 581 (L): N 122.211 122.211 119.626 2.585 RESID 581 (L): HA 3.656 3.656 3.890 -0.234 RESID 581 (L): C 179.119 179.119 179.422 -0.303 RESID 581 (L): CA 58.434 58.434 58.080 0.354 RESID 581 (L): CB 42.539 42.539 41.840 0.699 RESID 581 (L): H 9.012 9.012 8.764 0.248 RESID 582 (D): N 117.724 117.724 117.701 0.023 RESID 582 (D): HA 4.278 4.278 4.357 -0.079 RESID 582 (D): C 177.154 177.154 177.232 -0.078 RESID 582 (D): CA 56.794 56.794 56.894 -0.100 RESID 582 (D): CB 41.189 41.189 41.116 0.073 RESID 582 (D): H 7.665 7.665 7.923 -0.258 RESID 583 (A): N 118.604 118.604 119.761 -1.157 RESID 583 (A): HA 4.288 4.288 4.205 0.083 RESID 583 (A): C 177.776 177.776 178.008 -0.232 RESID 583 (A): CA 52.353 52.353 53.684 -1.331 RESID 583 (A): CB 19.893 19.893 19.201 0.692 RESID 583 (A): H 7.129 7.129 7.206 -0.077 RESID 584 (N): N 118.883 118.883 117.642 1.241 RESID 584 (N): HA 4.671 4.671 4.807 -0.136 RESID 584 (N): C 174.761 174.761 175.413 -0.652 RESID 584 (N): CA 52.848 52.848 51.158 1.690 RESID 584 (N): CB 37.968 37.968 36.982 0.986 RESID 584 (N): H 7.284 7.284 8.053 -0.769 RESID 585 (T): N 112.258 112.258 113.082 -0.824 RESID 585 (T): HA 3.967 3.967 4.182 -0.215 RESID 585 (T): C 175.787 175.787 174.969 0.818 RESID 585 (T): CA 65.175 65.175 64.318 0.857 RESID 585 (T): CB 69.336 69.336 68.889 0.447 RESID 585 (T): H 7.615 7.615 7.590 0.025 RESID 586 (L): N 120.550 120.550 119.775 0.775 RESID 586 (L): HA 4.543 4.543 4.594 -0.051 RESID 586 (L): C 176.635 176.635 177.057 -0.422 RESID 586 (L): CA 53.961 53.961 53.736 0.225 RESID 586 (L): CB 41.072 41.072 40.551 0.521 RESID 586 (L): H 8.254 8.254 7.714 0.540 RESID 587 (A): N 123.048 123.048 123.437 -0.389 RESID 587 (A): HA 4.076 4.076 4.152 -0.076 RESID 587 (A): C 176.356 176.356 177.141 -0.785 RESID 587 (A): CA 52.596 52.596 52.212 0.384 RESID 587 (A): CB 19.431 19.431 19.402 0.028 RESID 587 (A): H 7.124 7.124 7.160 -0.036 RESID 588 (E): N 118.471 118.471 120.671 -2.200 RESID 588 (E): HA 4.360 4.360 4.561 -0.201 RESID 588 (E): C 177.945 177.945 178.369 -0.424 RESID 588 (E): CA 55.737 55.737 55.639 0.098 RESID 588 (E): CB 31.199 31.199 31.225 -0.026 RESID 588 (E): H 8.429 8.429 8.312 0.117 RESID 589 (K): N 121.635 121.635 120.810 0.825 RESID 589 (K): HA 4.150 4.150 4.274 -0.124 RESID 589 (K): C 178.445 178.445 177.932 0.513 RESID 589 (K): CA 60.707 60.707 60.172 0.535 RESID 589 (K): CB 32.790 32.790 32.048 0.742 RESID 589 (K): H 8.763 8.763 8.849 -0.086 RESID 590 (D): N 116.537 116.537 116.929 -0.392 RESID 590 (D): HA 4.320 4.320 4.485 -0.165 RESID 590 (D): C 178.649 178.649 178.467 0.182 RESID 590 (D): CA 57.012 57.012 57.054 -0.042 RESID 590 (D): CB 40.089 40.089 39.747 0.342 RESID 590 (D): H 8.814 8.814 8.826 -0.012 RESID 591 (E): N 119.611 119.611 120.448 -0.837 RESID 591 (E): HA 4.065 4.065 4.185 -0.120 RESID 591 (E): C 179.582 179.582 178.871 0.711 RESID 591 (E): CA 59.513 59.513 59.225 0.288 RESID 591 (E): CB 29.813 29.813 29.207 0.606 RESID 591 (E): H 7.785 7.785 7.972 -0.187 RESID 592 (F): N 117.509 117.509 118.728 -1.219 RESID 592 (F): HA 4.225 4.225 4.342 -0.117 RESID 592 (F): C 178.436 178.436 178.099 0.337 RESID 592 (F): CA 61.611 61.611 61.503 0.108 RESID 592 (F): CB 38.834 38.834 38.659 0.175 RESID 592 (F): H 7.443 7.443 7.399 0.044 RESID 593 (E): N 118.501 118.501 119.630 -1.129 RESID 593 (E): HA 4.134 4.134 3.858 0.276 RESID 593 (E): C 178.855 178.855 178.902 -0.047 RESID 593 (E): CA 58.984 58.984 59.833 -0.849 RESID 593 (E): CB 29.067 29.067 29.365 -0.298 RESID 593 (E): H 7.952 7.952 8.864 -0.912 RESID 594 (H): N 118.563 118.563 118.388 0.175 RESID 594 (H): HA 4.213 4.213 4.309 -0.096 RESID 594 (H): C 177.856 177.856 177.485 0.371 RESID 594 (H): CA 59.268 59.268 59.078 0.190 RESID 594 (H): CB 29.037 29.037 29.835 -0.798 RESID 594 (H): H 8.126 8.126 8.436 -0.310 RESID 595 (K): N 119.034 119.034 120.264 -1.230 RESID 595 (K): HA 3.694 3.694 3.800 -0.106 RESID 595 (K): C 178.057 178.057 178.372 -0.315 RESID 595 (K): CA 57.147 57.147 58.721 -1.574 RESID 595 (K): CB 30.777 30.777 31.902 -1.125 RESID 595 (K): H 7.733 7.733 7.712 0.021 RESID 596 (R): N 120.071 120.071 119.324 0.747 RESID 596 (R): HA 3.648 3.648 3.704 -0.056 RESID 596 (R): C 177.921 177.921 178.137 -0.216 RESID 596 (R): CA 60.178 60.178 59.697 0.481 RESID 596 (R): CB 29.805 29.805 30.003 -0.198 RESID 596 (R): H 8.167 8.167 8.515 -0.348 RESID 597 (K): N 118.731 118.731 118.450 0.281 RESID 597 (K): HA 3.886 3.886 3.996 -0.110 RESID 597 (K): C 178.963 178.963 179.157 -0.194 RESID 597 (K): CA 59.237 59.237 58.789 0.447 RESID 597 (K): CB 31.899 31.899 31.750 0.148 RESID 597 (K): H 7.948 7.948 7.592 0.356 RESID 598 (E): N 118.881 118.881 119.912 -1.031 RESID 598 (E): HA 3.876 3.876 3.959 -0.083 RESID 598 (E): C 179.408 179.408 179.086 0.322 RESID 598 (E): CA 59.385 59.385 59.066 0.319 RESID 598 (E): CB 30.403 30.403 29.507 0.896 RESID 598 (E): H 7.794 7.794 7.618 0.176 RESID 599 (L): N 119.904 119.904 120.341 -0.437 RESID 599 (L): HA 4.070 4.070 4.004 0.066 RESID 599 (L): C 178.814 178.814 178.596 0.218 RESID 599 (L): CA 57.996 57.996 57.835 0.161 RESID 599 (L): CB 42.020 42.020 41.461 0.560 RESID 599 (L): H 7.800 7.800 8.354 -0.554 RESID 600 (E): N 122.446 122.446 119.773 2.673 RESID 600 (E): HA 4.166 4.166 4.085 0.081 RESID 600 (E): C 178.550 178.550 179.357 -0.807 RESID 600 (E): CA 59.731 59.731 59.409 0.322 RESID 600 (E): CB 30.269 30.269 29.533 0.736 RESID 600 (E): H 8.948 8.948 8.235 0.713 RESID 601 (Q): N 116.068 116.068 117.805 -1.737 RESID 601 (Q): HA 3.951 3.951 4.093 -0.142 RESID 601 (Q): C 178.277 178.277 178.378 -0.101 RESID 601 (Q): CA 58.526 58.526 58.306 0.220 RESID 601 (Q): CB 28.622 28.622 28.826 -0.204 RESID 601 (Q): H 8.109 8.109 7.722 0.387 RESID 602 (V): N 116.121 116.121 118.445 -2.324 RESID 602 (V): HA 3.805 3.805 3.921 -0.116 RESID 602 (V): C 177.423 177.423 176.927 0.496 RESID 602 (V): CA 65.105 65.105 64.605 0.500 RESID 602 (V): CB 33.177 33.177 31.991 1.186 RESID 602 (V): H 7.171 7.171 7.562 -0.391 RESID 603 (C): N 114.504 114.504 114.378 0.126 RESID 603 (C): HA 3.998 3.998 4.319 -0.321 RESID 603 (C): C 176.503 176.503 176.447 0.056 RESID 603 (C): CA 63.325 63.325 60.178 3.147 RESID 603 (C): CB 28.665 28.665 28.473 0.192 RESID 603 (C): H 8.138 8.138 8.091 0.047 RESID 604 (N): N 119.915 119.915 121.386 -1.471 RESID 604 (N): HA 4.574 4.574 4.527 0.047 RESID 604 (N): CA 57.815 57.815 57.328 0.487 RESID 604 (N): CB 35.815 35.815 36.508 -0.694 RESID 604 (N): H 9.045 9.045 8.516 0.529 RESID 605 (P): HA 4.271 4.271 4.300 -0.029 RESID 605 (P): C 177.471 177.471 176.958 0.513 RESID 605 (P): CA 65.670 65.670 65.059 0.611 RESID 605 (P): CB 31.588 31.588 31.408 0.180 RESID 606 (I): N 115.752 115.752 114.174 1.578 RESID 606 (I): HA 3.818 3.818 4.043 -0.225 RESID 606 (I): C 177.032 177.032 177.602 -0.570 RESID 606 (I): CA 63.318 63.318 63.702 -0.384 RESID 606 (I): CB 39.624 39.624 38.467 1.157 RESID 606 (I): H 6.851 6.851 7.343 -0.492 RESID 607 (I): N 116.042 116.042 122.023 -5.981 RESID 607 (I): HA 4.006 4.006 3.792 0.214 RESID 607 (I): C 177.236 177.236 177.708 -0.472 RESID 607 (I): CA 61.726 61.726 63.401 -1.675 RESID 607 (I): CB 38.302 38.302 37.357 0.945 RESID 607 (I): H 8.032 8.032 8.674 -0.642 RESID 608 (S): N 115.855 115.855 115.348 0.507 RESID 608 (S): HA 4.277 4.277 4.320 -0.043 RESID 608 (S): C 175.111 175.111 175.489 -0.378 RESID 608 (S): CA 60.134 60.134 60.197 -0.063 RESID 608 (S): CB 63.480 63.480 62.900 0.580 RESID 608 (S): H 8.001 8.001 7.865 0.136 RESID 609 (G): N 109.991 109.991 108.850 1.141 RESID 609 (G): C 173.508 173.508 173.186 0.322 RESID 609 (G): CA 45.315 45.315 44.943 0.372 RESID 609 (G): H 7.924 7.924 7.707 0.217 N HA C CA CB H RESID 539 (K): 2.285 -0.077 -0.336 1.124 0.791 0.293 RESID 540 (N): 0.418 -0.043 0.274 -0.194 0.467 -0.307 RESID 541 (A): -0.316 -0.012 0.249 -0.020 -0.222 0.252 RESID 542 (L): 0.985 0.096 -2.140 -0.066 0.284 -0.460 RESID 543 (E): -0.793 -0.556 -1.209 0.098 0.750 -0.259 RESID 544 (S): -3.012 0.040 -0.160 0.371 -0.095 -0.003 RESID 545 (Y): -0.668 0.191 0.116 0.011 0.459 -0.338 RESID 546 (A): -2.010 -0.398 -0.230 0.767 -0.627 -0.262 RESID 547 (F): -1.862 0.029 1.031 -1.535 -0.512 -0.702 RESID 548 (N): 2.068 -0.027 0.864 -0.262 -0.431 0.317 RESID 549 (M): 3.425 0.110 -1.369 -0.761 1.237 0.146 RESID 550 (K): -1.099 -0.185 -1.090 -0.145 0.575 -0.654 RESID 551 (S): -4.047 -0.066 1.006 -0.306 0.036 -0.499 RESID 552 (A): 1.423 -0.083 0.311 0.585 -0.609 0.277 RESID 553 (V): -5.453 0.183 -1.347 -1.589 -0.000 -0.219 RESID 554 (E): 0.275 -0.122 1.307 0.406 0.617 -0.429 RESID 555 (D): -0.024 -0.191 1.465 1.365 0.814 -0.131 RESID 556 (E): 2.649 -0.229 1.777 2.216 0.412 0.218 RESID 557 (G): 2.360 ----- 0.078 1.111 ----- 0.900 RESID 558 (L): -1.820 -0.039 2.106 0.517 0.213 -0.091 RESID 559 (K): 2.160 0.003 0.532 0.653 0.179 0.297 RESID 560 (G): -3.586 ----- -1.077 0.028 ----- 0.246 RESID 561 (K): -2.074 0.167 -0.686 -1.337 1.005 0.550 RESID 562 (I): -1.958 0.078 0.973 -0.046 -0.334 0.111 RESID 563 (S): 3.386 -0.147 -0.515 -0.095 0.681 0.780 RESID 564 (E): -3.044 -0.042 1.150 0.420 0.308 -0.098 RESID 565 (A): -1.452 -0.031 0.942 -0.145 0.486 0.017 RESID 566 (D): 1.940 0.121 -0.783 -0.987 -0.468 0.174 RESID 567 (K): 0.323 -0.235 -0.983 0.767 0.143 0.021 RESID 568 (K): -0.873 -0.140 -1.560 -0.355 -0.058 -0.541 RESID 569 (K): -1.021 -0.021 1.244 0.235 0.801 -0.579 RESID 570 (V): -2.745 -0.280 0.569 1.078 0.457 -0.457 RESID 571 (L): -0.688 -0.053 1.416 0.195 -0.148 0.486 RESID 572 (D): 1.077 0.020 0.837 -0.374 -1.167 0.875 RESID 573 (K): 1.475 0.158 0.015 -1.712 -0.917 -0.419 RESID 574 (C): -0.936 -0.240 -0.473 1.203 -0.340 0.106 RESID 575 (Q): -1.215 -0.073 -0.768 -0.189 -0.144 -0.133 RESID 576 (E): 0.570 -0.062 0.310 0.311 0.375 -0.004 RESID 577 (V): -0.011 -0.119 -0.594 1.331 -0.337 0.207 RESID 578 (I): 2.038 -0.042 0.602 -0.257 0.007 -0.025 RESID 579 (S): -0.059 0.007 0.374 0.727 -0.133 0.154 RESID 580 (W): -1.054 -0.386 1.443 0.811 -1.004 0.201 RESID 581 (L): 2.585 -0.234 -0.303 0.354 0.699 0.248 RESID 582 (D): 0.023 -0.079 -0.078 -0.100 0.073 -0.258 RESID 583 (A): -1.157 0.083 -0.232 -1.331 0.692 -0.077 RESID 584 (N): 1.241 -0.136 -0.652 1.690 0.986 -0.769 RESID 585 (T): -0.824 -0.215 0.818 0.857 0.447 0.025 RESID 586 (L): 0.775 -0.051 -0.422 0.225 0.521 0.540 RESID 587 (A): -0.389 -0.076 -0.785 0.384 0.028 -0.036 RESID 588 (E): -2.200 -0.201 -0.424 0.098 -0.026 0.117 RESID 589 (K): 0.825 -0.124 0.513 0.535 0.742 -0.086 RESID 590 (D): -0.392 -0.165 0.182 -0.042 0.342 -0.012 RESID 591 (E): -0.837 -0.120 0.711 0.288 0.606 -0.187 RESID 592 (F): -1.219 -0.117 0.337 0.108 0.175 0.044 RESID 593 (E): -1.129 0.276 -0.047 -0.849 -0.298 -0.912 RESID 594 (H): 0.175 -0.096 0.371 0.190 -0.798 -0.310 RESID 595 (K): -1.230 -0.106 -0.315 -1.574 -1.125 0.021 RESID 596 (R): 0.747 -0.056 -0.216 0.481 -0.198 -0.348 RESID 597 (K): 0.281 -0.110 -0.194 0.447 0.148 0.356 RESID 598 (E): -1.031 -0.083 0.322 0.319 0.896 0.176 RESID 599 (L): -0.437 0.066 0.218 0.161 0.560 -0.554 RESID 600 (E): 2.673 0.081 -0.807 0.322 0.736 0.713 RESID 601 (Q): -1.737 -0.142 -0.101 0.220 -0.204 0.387 RESID 602 (V): -2.324 -0.116 0.496 0.500 1.186 -0.391 RESID 603 (C): 0.126 -0.321 0.056 3.147 0.192 0.047 RESID 604 (N): -1.471 0.047 ----- 0.487 -0.694 0.529 RESID 605 (P): ----- -0.029 0.513 0.611 0.180 ----- RESID 606 (I): 1.578 -0.225 -0.570 -0.384 1.157 -0.492 RESID 607 (I): -5.981 0.214 -0.472 -1.675 0.945 -0.642 RESID 608 (S): 0.507 -0.043 -0.378 -0.063 0.580 0.136 RESID 609 (G): 1.141 ----- 0.322 0.372 ----- 0.217 DATA CS_STAT_INFO N RMS: 1.941 ppm Count: 71 Average Difference: 0.280 +/- 1.934 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 75 Average Difference: 0.069 +/- 0.167 ppm DATA CS_STAT_INFO C RMS: 0.834 ppm Count: 71 Average Difference: -0.073 +/- 0.837 ppm DATA CS_STAT_INFO CA RMS: 0.862 ppm Count: 72 Average Difference: -0.166 +/- 0.851 ppm DATA CS_STAT_INFO CB RMS: 0.599 ppm Count: 69 Average Difference: -0.182 +/- 0.575 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 71 Average Difference: 0.015 +/- 0.397 ppm