For BMRB entry 25280: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 123.676 -5.726 RESID 574 (M): HA 4.485 4.485 4.679 -0.194 RESID 574 (M): C 175.669 175.669 175.782 -0.113 RESID 574 (M): CA 54.944 54.944 55.175 -0.231 RESID 574 (M): CB 32.476 32.476 32.985 -0.509 RESID 574 (M): H 8.461 8.461 8.359 0.102 RESID 575 (D): N 122.898 122.898 126.813 -3.915 RESID 575 (D): CA 52.807 52.807 52.051 0.756 RESID 575 (D): CB 40.926 40.926 40.806 0.120 RESID 575 (D): H 8.101 8.101 8.561 -0.460 RESID 576 (P): HA 4.344 4.344 4.510 -0.166 RESID 576 (P): C 177.044 177.044 176.490 0.554 RESID 576 (P): CA 63.623 63.623 62.845 0.778 RESID 576 (P): CB 32.082 32.082 30.983 1.099 RESID 577 (E): N 119.542 119.542 120.924 -1.382 RESID 577 (E): HA 4.122 4.122 4.112 0.010 RESID 577 (E): C 176.229 176.229 176.406 -0.177 RESID 577 (E): CA 56.941 56.941 57.270 -0.329 RESID 577 (E): CB 30.073 30.073 29.724 0.349 RESID 577 (E): H 8.524 8.524 8.063 0.461 RESID 578 (F): N 120.435 120.435 120.043 0.392 RESID 578 (F): HA 4.605 4.605 4.403 0.202 RESID 578 (F): C 175.385 175.385 175.279 0.106 RESID 578 (F): CA 57.624 57.624 57.899 -0.275 RESID 578 (F): CB 39.740 39.740 39.694 0.046 RESID 578 (F): H 8.076 8.076 7.728 0.348 RESID 579 (I): N 123.348 123.348 127.302 -3.954 RESID 579 (I): HA 4.089 4.089 4.042 0.047 RESID 579 (I): C 176.118 176.118 176.118 0.000 RESID 579 (I): CA 61.181 61.181 59.951 1.230 RESID 579 (I): CB 38.751 38.751 35.931 2.820 RESID 579 (I): H 7.917 7.917 7.621 0.296 RESID 580 (G): N 112.431 112.431 116.551 -4.120 RESID 580 (G): C 173.918 173.918 173.863 0.055 RESID 580 (G): CA 45.395 45.395 44.777 0.618 RESID 580 (G): H 8.051 8.051 8.277 -0.226 RESID 581 (I): N 119.415 119.415 121.508 -2.093 RESID 581 (I): HA 4.176 4.176 4.196 -0.020 RESID 581 (I): C 175.785 175.785 175.223 0.562 RESID 581 (I): CA 61.159 61.159 60.813 0.346 RESID 581 (I): CB 39.139 39.139 39.857 -0.718 RESID 581 (I): H 7.925 7.925 8.160 -0.235 RESID 582 (D): N 123.440 123.440 129.421 -5.981 RESID 582 (D): HA 4.565 4.565 4.801 -0.236 RESID 582 (D): C 175.891 175.891 174.873 1.018 RESID 582 (D): CA 54.394 54.394 54.252 0.142 RESID 582 (D): CB 41.070 41.070 41.034 0.036 RESID 582 (D): H 8.428 8.428 8.478 -0.050 RESID 583 (M): N 120.813 120.813 122.607 -1.794 RESID 583 (M): HA 4.458 4.458 4.649 -0.191 RESID 583 (M): C 175.962 175.962 174.335 1.627 RESID 583 (M): CA 55.401 55.401 55.370 0.031 RESID 583 (M): CB 32.942 32.942 35.181 -2.239 RESID 583 (M): H 8.207 8.207 8.367 -0.160 RESID 584 (I): N 122.088 122.088 124.325 -2.237 RESID 584 (I): HA 4.113 4.113 4.273 -0.160 RESID 584 (I): C 175.758 175.758 175.110 0.648 RESID 584 (I): CA 61.193 61.193 61.375 -0.182 RESID 584 (I): CB 38.815 38.815 38.458 0.357 RESID 584 (I): H 8.090 8.090 8.245 -0.155 RESID 585 (D): N 124.211 124.211 127.482 -3.271 RESID 585 (D): HA 4.603 4.603 4.702 -0.099 RESID 585 (D): C 175.880 175.880 175.840 0.040 RESID 585 (D): CA 54.213 54.213 53.769 0.444 RESID 585 (D): CB 41.175 41.175 41.509 -0.334 RESID 585 (D): H 8.395 8.395 8.721 -0.326 RESID 586 (N): N 119.932 119.932 124.616 -4.684 RESID 586 (N): HA 4.681 4.681 4.789 -0.108 RESID 586 (N): C 175.085 175.085 175.767 -0.682 RESID 586 (N): CA 53.488 53.488 53.066 0.422 RESID 586 (N): CB 39.212 39.212 38.871 0.341 RESID 586 (N): H 8.362 8.362 8.651 -0.289 RESID 587 (D): N 120.991 120.991 122.050 -1.059 RESID 587 (D): HA 4.584 4.584 4.421 0.163 RESID 587 (D): C 176.594 176.594 177.304 -0.710 RESID 587 (D): CA 54.770 54.770 56.614 -1.843 RESID 587 (D): CB 41.113 41.113 40.467 0.646 RESID 587 (D): H 8.417 8.417 8.091 0.326 RESID 588 (Q): N 120.536 120.536 116.976 3.560 RESID 588 (Q): HA 4.276 4.276 4.179 0.097 RESID 588 (Q): C 176.825 176.825 177.423 -0.598 RESID 588 (Q): CA 56.197 56.197 56.252 -0.055 RESID 588 (Q): CB 29.189 29.189 28.999 0.190 RESID 588 (Q): H 8.351 8.351 7.973 0.378 RESID 589 (G): N 109.481 109.481 107.643 1.838 RESID 589 (G): C 174.353 174.353 174.122 0.231 RESID 589 (G): CA 45.495 45.495 44.917 0.578 RESID 589 (G): H 8.440 8.440 7.963 0.477 RESID 590 (S): N 115.518 115.518 115.594 -0.076 RESID 590 (S): HA 4.493 4.493 4.560 -0.067 RESID 590 (S): C 174.643 174.643 174.008 0.635 RESID 590 (S): CA 58.215 58.215 58.537 -0.322 RESID 590 (S): CB 63.883 63.883 63.822 0.061 RESID 590 (S): H 8.187 8.187 8.110 0.077 RESID 591 (S): N 117.781 117.781 117.728 0.053 RESID 591 (S): HA 4.518 4.518 4.685 -0.167 RESID 591 (S): C 174.128 174.128 173.287 0.841 RESID 591 (S): CA 58.151 58.151 57.922 0.230 RESID 591 (S): CB 63.838 63.838 63.818 0.020 RESID 591 (S): H 8.362 8.362 8.175 0.187 RESID 592 (S): N 118.898 118.898 118.045 0.853 RESID 592 (S): CA 56.483 56.483 56.620 -0.137 RESID 592 (S): CB 63.507 63.507 63.239 0.268 RESID 592 (S): H 8.336 8.336 8.022 0.314 RESID 593 (P): HA 4.459 4.459 4.483 -0.024 RESID 593 (P): C 177.037 177.037 177.441 -0.404 RESID 593 (P): CA 63.337 63.337 62.717 0.620 RESID 593 (P): CB 32.146 32.146 32.447 -0.301 RESID 594 (S): N 116.126 116.126 118.292 -2.166 RESID 594 (S): HA 4.405 4.405 4.137 0.268 RESID 594 (S): C 174.478 174.478 176.366 -1.888 RESID 594 (S): CA 58.283 58.283 61.230 -2.947 RESID 594 (S): CB 63.781 63.781 63.372 0.409 RESID 594 (S): H 8.436 8.436 8.627 -0.191 RESID 595 (N): N 120.920 120.920 118.705 2.215 RESID 595 (N): HA 4.711 4.711 4.466 0.245 RESID 595 (N): C 175.089 175.089 176.997 -1.908 RESID 595 (N): CA 53.483 53.483 56.358 -2.875 RESID 595 (N): CB 39.060 39.060 37.695 1.365 RESID 595 (N): H 8.460 8.460 8.579 -0.119 RESID 596 (D): N 121.047 121.047 120.043 1.004 RESID 596 (D): HA 4.562 4.562 4.422 0.140 RESID 596 (D): C 176.666 176.666 178.585 -1.919 RESID 596 (D): CA 54.776 54.776 57.213 -2.437 RESID 596 (D): CB 41.079 41.079 40.288 0.791 RESID 596 (D): H 8.304 8.304 8.568 -0.264 RESID 597 (E): N 121.766 121.766 119.918 1.848 RESID 597 (E): HA 4.108 4.108 4.078 0.030 RESID 597 (E): C 177.474 177.474 178.688 -1.214 RESID 597 (E): CA 57.983 57.983 59.074 -1.091 RESID 597 (E): CB 29.907 29.907 29.603 0.304 RESID 597 (E): H 8.386 8.386 7.613 0.773 RESID 598 (A): N 123.873 123.873 121.764 2.109 RESID 598 (A): C 178.598 178.598 178.784 -0.186 RESID 598 (A): CA 53.540 53.540 54.709 -1.169 RESID 598 (A): CB 18.651 18.651 18.420 0.231 RESID 598 (A): H 8.238 8.238 7.812 0.426 RESID 599 (A): N 122.041 122.041 120.328 1.713 RESID 599 (A): HA 4.225 4.225 4.142 0.083 RESID 599 (A): C 178.877 178.877 180.279 -1.402 RESID 599 (A): CA 53.382 53.382 54.455 -1.073 RESID 599 (A): CB 18.779 18.779 18.749 0.030 RESID 599 (A): H 8.017 8.017 7.685 0.332 RESID 600 (M): N 118.403 118.403 117.951 0.452 RESID 600 (M): HA 4.386 4.386 4.247 0.139 RESID 600 (M): C 176.628 176.628 178.455 -1.827 RESID 600 (M): CA 56.058 56.058 56.330 -0.272 RESID 600 (M): CB 32.504 32.504 31.567 0.937 RESID 600 (M): H 8.096 8.096 8.127 -0.031 RESID 601 (A): N 123.911 123.911 121.962 1.949 RESID 601 (A): HA 4.228 4.228 4.064 0.164 RESID 601 (A): C 178.582 178.582 179.102 -0.520 RESID 601 (A): CA 53.415 53.415 54.681 -1.266 RESID 601 (A): CB 18.732 18.732 17.523 1.209 RESID 601 (A): H 8.049 8.049 8.305 -0.256 RESID 602 (V): N 119.320 119.320 118.444 0.876 RESID 602 (V): HA 3.938 3.938 3.717 0.221 RESID 602 (V): C 176.902 176.902 177.690 -0.788 RESID 602 (V): CA 63.561 63.561 64.954 -1.393 RESID 602 (V): CB 32.473 32.473 31.930 0.543 RESID 602 (V): H 7.844 7.844 7.250 0.594 RESID 603 (I): N 123.836 123.836 118.988 4.848 RESID 603 (I): HA 3.994 3.994 3.743 0.251 RESID 603 (I): C 177.039 177.039 177.669 -0.630 RESID 603 (I): CA 62.259 62.259 63.904 -1.645 RESID 603 (I): CB 38.292 38.292 37.836 0.456 RESID 603 (I): H 8.003 8.003 8.256 -0.253 RESID 604 (M): N 122.698 122.698 117.685 5.013 RESID 604 (M): HA 4.412 4.412 4.232 0.180 RESID 604 (M): C 176.884 176.884 176.701 0.183 RESID 604 (M): CA 56.136 56.136 58.134 -1.998 RESID 604 (M): CB 32.466 32.466 33.132 -0.666 RESID 604 (M): H 8.414 8.414 7.355 1.059 RESID 605 (S): N 116.666 116.666 113.143 3.523 RESID 605 (S): HA 4.376 4.376 4.690 -0.314 RESID 605 (S): C 174.920 174.920 173.308 1.612 RESID 605 (S): CA 59.160 59.160 57.874 1.286 RESID 605 (S): CB 63.539 63.539 63.182 0.357 RESID 605 (S): H 8.175 8.175 7.729 0.446 RESID 606 (L): N 123.877 123.877 124.186 -0.309 RESID 606 (L): HA 4.329 4.329 4.550 -0.221 RESID 606 (L): C 177.666 177.666 176.395 1.271 RESID 606 (L): CA 55.735 55.735 55.010 0.725 RESID 606 (L): CB 42.208 42.208 43.124 -0.916 RESID 606 (L): H 8.098 8.098 8.574 -0.476 RESID 607 (L): N 121.714 121.714 121.427 0.287 RESID 607 (L): HA 4.311 4.311 4.295 0.016 RESID 607 (L): C 177.811 177.811 176.970 0.841 RESID 607 (L): CA 55.664 55.664 55.261 0.403 RESID 607 (L): CB 42.312 42.312 42.421 -0.109 RESID 607 (L): H 8.015 8.015 7.686 0.329 RESID 608 (E): N 121.023 121.023 122.508 -1.485 RESID 608 (E): HA 4.204 4.204 4.548 -0.344 RESID 608 (E): C 176.604 176.604 176.243 0.361 RESID 608 (E): CA 56.781 56.781 55.532 1.249 RESID 608 (E): CB 30.050 30.050 28.460 1.590 RESID 608 (E): H 8.195 8.195 8.850 -0.655 RESID 609 (A): N 124.285 124.285 123.888 0.397 RESID 609 (A): HA 4.223 4.223 4.187 0.036 RESID 609 (A): C 177.700 177.700 177.464 0.236 RESID 609 (A): CA 52.977 52.977 53.450 -0.473 RESID 609 (A): CB 19.185 19.185 19.351 -0.166 RESID 609 (A): H 8.156 8.156 8.197 -0.041 RESID 610 (D): N 119.248 119.248 118.672 0.576 RESID 610 (D): HA 4.549 4.549 4.363 0.186 RESID 610 (D): C 176.353 176.353 177.628 -1.275 RESID 610 (D): CA 54.344 54.344 56.441 -2.097 RESID 610 (D): CB 41.237 41.237 40.219 1.018 RESID 610 (D): H 8.215 8.215 8.343 -0.128 RESID 611 (A): N 124.813 124.813 119.658 5.155 RESID 611 (A): C 178.431 178.431 178.634 -0.203 RESID 611 (A): CA 53.032 53.032 53.018 0.014 RESID 611 (A): CB 19.186 19.186 19.146 0.040 RESID 611 (A): H 8.211 8.211 7.552 0.659 RESID 612 (G): N 107.402 107.402 105.442 1.960 RESID 612 (G): C 174.554 174.554 174.443 0.111 RESID 612 (G): CA 45.512 45.512 45.457 0.055 RESID 612 (G): H 8.417 8.417 7.748 0.669 RESID 613 (L): N 121.201 121.201 121.733 -0.532 RESID 613 (L): HA 4.294 4.294 4.325 -0.031 RESID 613 (L): C 178.034 178.034 177.715 0.319 RESID 613 (L): CA 55.410 55.410 54.791 0.619 RESID 613 (L): CB 42.337 42.337 42.039 0.298 RESID 613 (L): H 8.032 8.032 7.858 0.174 RESID 614 (G): N 109.395 109.395 108.403 0.992 RESID 614 (G): C 174.274 174.274 174.992 -0.718 RESID 614 (G): CA 45.088 45.088 44.698 0.390 RESID 614 (G): H 8.438 8.438 8.884 -0.446 RESID 615 (G): N 108.795 108.795 110.196 -1.401 RESID 615 (G): CA 44.453 44.453 44.051 0.402 RESID 615 (G): H 8.048 8.048 7.652 0.396 RESID 616 (P): HA 4.416 4.416 4.320 0.096 RESID 616 (P): C 177.062 177.062 176.428 0.634 RESID 616 (P): CA 63.037 63.037 63.150 -0.113 RESID 616 (P): CB 32.164 32.164 32.100 0.064 RESID 617 (V): N 119.919 119.919 122.402 -2.483 RESID 617 (V): HA 4.041 4.041 3.956 0.085 RESID 617 (V): C 175.491 175.491 175.987 -0.496 RESID 617 (V): CA 62.085 62.085 62.828 -0.743 RESID 617 (V): CB 32.975 32.975 32.278 0.697 RESID 617 (V): H 8.207 8.207 8.064 0.143 RESID 618 (D): N 123.606 123.606 125.474 -1.868 RESID 618 (D): HA 4.546 4.546 4.456 0.090 RESID 618 (D): C 175.875 175.875 175.495 0.380 RESID 618 (D): CA 53.977 53.977 52.947 1.030 RESID 618 (D): CB 41.472 41.472 41.921 -0.449 RESID 618 (D): H 8.264 8.264 8.201 0.063 RESID 619 (F): N 121.642 121.642 120.041 1.601 RESID 619 (F): HA 4.578 4.578 4.561 0.017 RESID 619 (F): C 175.905 175.905 175.842 0.063 RESID 619 (F): CA 57.977 57.977 59.051 -1.075 RESID 619 (F): CB 39.363 39.363 39.560 -0.198 RESID 619 (F): H 8.263 8.263 8.299 -0.036 RESID 620 (S): N 117.019 117.019 117.992 -0.973 RESID 620 (S): HA 4.325 4.325 4.471 -0.146 RESID 620 (S): C 173.926 173.926 173.525 0.401 RESID 620 (S): CA 58.935 58.935 57.657 1.278 RESID 620 (S): CB 63.804 63.804 65.547 -1.743 RESID 620 (S): H 8.274 8.274 8.066 0.208 RESID 621 (D): N 121.939 121.939 120.110 1.829 RESID 621 (D): HA 4.596 4.596 4.536 0.060 RESID 621 (D): C 175.540 175.540 175.315 0.225 RESID 621 (D): CA 54.099 54.099 54.531 -0.432 RESID 621 (D): CB 41.098 41.098 40.443 0.655 RESID 621 (D): H 8.218 8.218 8.419 -0.201 RESID 622 (L): N 122.946 122.946 121.046 1.900 RESID 622 (L): HA 4.513 4.513 4.333 0.180 RESID 622 (L): CA 52.999 52.999 54.912 -1.913 RESID 622 (L): CB 41.847 41.847 41.766 0.081 RESID 622 (L): H 7.900 7.900 8.140 -0.240 RESID 623 (P): HA 4.335 4.335 4.463 -0.128 RESID 623 (P): C 176.233 176.233 176.787 -0.554 RESID 623 (P): CA 62.969 62.969 63.987 -1.018 RESID 623 (P): CB 31.645 31.645 32.250 -0.605 RESID 624 (W): N 122.332 122.332 123.320 -0.988 RESID 624 (W): HA 4.903 4.903 4.968 -0.065 RESID 624 (W): CA 54.676 54.676 55.159 -0.483 RESID 624 (W): CB 29.101 29.101 29.735 -0.635 RESID 624 (W): H 7.967 7.967 8.047 -0.080 RESID 625 (P): HA 4.400 4.400 4.233 0.167 RESID 625 (P): C 175.842 175.842 175.567 0.275 RESID 625 (P): CA 63.221 63.221 63.674 -0.453 RESID 625 (P): CB 31.812 31.812 33.073 -1.261 N HA C CA CB H RESID 575 (D): -3.915 ----- ----- 0.756 0.120 -0.460 RESID 576 (P): ----- -0.166 0.554 0.778 1.099 ----- RESID 577 (E): -1.382 0.010 -0.177 -0.329 0.349 0.461 RESID 578 (F): 0.392 0.202 0.106 -0.275 0.046 0.348 RESID 579 (I): -3.954 0.047 0.000 1.230 2.820 0.296 RESID 580 (G): -4.120 ----- 0.055 0.618 ----- -0.226 RESID 581 (I): -2.093 -0.020 0.562 0.346 -0.718 -0.235 RESID 582 (D): -5.981 -0.236 1.018 0.142 0.036 -0.050 RESID 583 (M): -1.794 -0.191 1.627 0.031 -2.239 -0.160 RESID 584 (I): -2.237 -0.160 0.648 -0.182 0.357 -0.155 RESID 585 (D): -3.271 -0.099 0.040 0.444 -0.334 -0.326 RESID 586 (N): -4.684 -0.108 -0.682 0.422 0.341 -0.289 RESID 587 (D): -1.059 0.163 -0.710 -1.843 0.646 0.326 RESID 588 (Q): 3.560 0.097 -0.598 -0.055 0.190 0.378 RESID 589 (G): 1.838 ----- 0.231 0.578 ----- 0.477 RESID 590 (S): -0.076 -0.067 0.635 -0.322 0.061 0.077 RESID 591 (S): 0.053 -0.167 0.841 0.230 0.020 0.187 RESID 592 (S): 0.853 ----- ----- -0.137 0.268 0.314 RESID 593 (P): ----- -0.024 -0.404 0.620 -0.301 ----- RESID 594 (S): -2.166 0.268 -1.888 -2.947 0.409 -0.191 RESID 595 (N): 2.215 0.245 -1.908 -2.875 1.365 -0.119 RESID 596 (D): 1.004 0.140 -1.919 -2.437 0.791 -0.264 RESID 597 (E): 1.848 0.030 -1.214 -1.091 0.304 0.773 RESID 598 (A): 2.109 ----- -0.186 -1.169 0.231 0.426 RESID 599 (A): 1.713 0.083 -1.402 -1.073 0.030 0.332 RESID 600 (M): 0.452 0.139 -1.827 -0.272 0.937 -0.031 RESID 601 (A): 1.949 0.164 -0.520 -1.266 1.209 -0.256 RESID 602 (V): 0.876 0.221 -0.788 -1.393 0.543 0.594 RESID 603 (I): 4.848 0.251 -0.630 -1.645 0.456 -0.253 RESID 604 (M): 5.013 0.180 0.183 -1.998 -0.666 1.059 RESID 605 (S): 3.523 -0.314 1.612 1.286 0.357 0.446 RESID 606 (L): -0.309 -0.221 1.271 0.725 -0.916 -0.476 RESID 607 (L): 0.287 0.016 0.841 0.403 -0.109 0.329 RESID 608 (E): -1.485 -0.344 0.361 1.249 1.590 -0.655 RESID 609 (A): 0.397 0.036 0.236 -0.473 -0.166 -0.041 RESID 610 (D): 0.576 0.186 -1.275 -2.097 1.018 -0.128 RESID 611 (A): 5.155 ----- -0.203 0.014 0.040 0.659 RESID 612 (G): 1.960 ----- 0.111 0.055 ----- 0.669 RESID 613 (L): -0.532 -0.031 0.319 0.619 0.298 0.174 RESID 614 (G): 0.992 ----- -0.718 0.390 ----- -0.446 RESID 615 (G): -1.401 ----- ----- 0.402 ----- 0.396 RESID 616 (P): ----- 0.096 0.634 -0.113 0.064 ----- RESID 617 (V): -2.483 0.085 -0.496 -0.743 0.697 0.143 RESID 618 (D): -1.868 0.090 0.380 1.030 -0.449 0.063 RESID 619 (F): 1.601 0.017 0.063 -1.075 -0.198 -0.036 RESID 620 (S): -0.973 -0.146 0.401 1.278 -1.743 0.208 RESID 621 (D): 1.829 0.060 0.225 -0.432 0.655 -0.201 RESID 622 (L): 1.900 0.180 ----- -1.913 0.081 -0.240 RESID 623 (P): ----- -0.128 -0.554 -1.018 -0.605 ----- RESID 624 (W): -0.988 -0.065 ----- -0.483 -0.635 -0.080 RESID 625 (P): ----- 0.167 0.275 -0.453 -1.261 ----- DATA CS_STAT_INFO N RMS: 2.636 ppm Count: 47 Average Difference: 0.118 +/- 2.662 ppm DATA CS_STAT_INFO HA RMS: 0.195 ppm Count: 51 Average Difference: -0.034 +/- 0.194 ppm DATA CS_STAT_INFO C RMS: 0.866 ppm Count: 47 Average Difference: 0.106 +/- 0.869 ppm DATA CS_STAT_INFO CA RMS: 1.110 ppm Count: 52 Average Difference: 0.321 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.843 ppm Count: 47 Average Difference: -0.140 +/- 0.840 ppm DATA CS_STAT_INFO HN RMS: 0.376 ppm Count: 47 Average Difference: -0.083 +/- 0.371 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 121.561 -3.611 RESID 574 (M): HA 4.485 4.485 4.567 -0.082 RESID 574 (M): C 175.669 175.669 175.739 -0.070 RESID 574 (M): CA 54.944 54.944 54.985 -0.041 RESID 574 (M): CB 32.476 32.476 33.331 -0.855 RESID 574 (M): H 8.461 8.461 8.276 0.185 RESID 575 (D): N 122.898 122.898 122.451 0.447 RESID 575 (D): CA 52.807 52.807 53.298 -0.491 RESID 575 (D): CB 40.926 40.926 40.893 0.033 RESID 575 (D): H 8.101 8.101 8.307 -0.206 RESID 576 (P): HA 4.344 4.344 4.509 -0.165 RESID 576 (P): C 177.044 177.044 176.844 0.200 RESID 576 (P): CA 63.623 63.623 62.982 0.641 RESID 576 (P): CB 32.082 32.082 32.562 -0.480 RESID 577 (E): N 119.542 119.542 120.562 -1.020 RESID 577 (E): HA 4.122 4.122 4.043 0.079 RESID 577 (E): C 176.229 176.229 175.910 0.319 RESID 577 (E): CA 56.941 56.941 57.969 -1.028 RESID 577 (E): CB 30.073 30.073 29.823 0.250 RESID 577 (E): H 8.524 8.524 8.783 -0.259 RESID 578 (F): N 120.435 120.435 118.532 1.903 RESID 578 (F): HA 4.605 4.605 4.680 -0.075 RESID 578 (F): C 175.385 175.385 175.011 0.374 RESID 578 (F): CA 57.624 57.624 57.012 0.612 RESID 578 (F): CB 39.740 39.740 40.611 -0.871 RESID 578 (F): H 8.076 8.076 7.691 0.385 RESID 579 (I): N 123.348 123.348 126.433 -3.085 RESID 579 (I): HA 4.089 4.089 4.325 -0.236 RESID 579 (I): C 176.118 176.118 175.810 0.308 RESID 579 (I): CA 61.181 61.181 61.046 0.135 RESID 579 (I): CB 38.751 38.751 38.178 0.573 RESID 579 (I): H 7.917 7.917 8.782 -0.865 RESID 580 (G): N 112.431 112.431 117.348 -4.917 RESID 580 (G): C 173.918 173.918 174.304 -0.386 RESID 580 (G): CA 45.395 45.395 44.571 0.824 RESID 580 (G): H 8.051 8.051 8.459 -0.408 RESID 581 (I): N 119.415 119.415 123.197 -3.782 RESID 581 (I): HA 4.176 4.176 4.467 -0.291 RESID 581 (I): C 175.785 175.785 175.666 0.119 RESID 581 (I): CA 61.159 61.159 59.906 1.253 RESID 581 (I): CB 39.139 39.139 38.077 1.062 RESID 581 (I): H 7.925 7.925 8.038 -0.113 RESID 582 (D): N 123.440 123.440 127.885 -4.445 RESID 582 (D): HA 4.565 4.565 4.697 -0.132 RESID 582 (D): C 175.891 175.891 175.220 0.671 RESID 582 (D): CA 54.394 54.394 53.769 0.625 RESID 582 (D): CB 41.070 41.070 39.573 1.497 RESID 582 (D): H 8.428 8.428 8.765 -0.337 RESID 583 (M): N 120.813 120.813 121.595 -0.782 RESID 583 (M): HA 4.458 4.458 4.632 -0.174 RESID 583 (M): C 175.962 175.962 174.444 1.518 RESID 583 (M): CA 55.401 55.401 54.833 0.568 RESID 583 (M): CB 32.942 32.942 35.634 -2.692 RESID 583 (M): H 8.207 8.207 7.821 0.386 RESID 584 (I): N 122.088 122.088 124.384 -2.296 RESID 584 (I): HA 4.113 4.113 4.153 -0.040 RESID 584 (I): C 175.758 175.758 175.343 0.415 RESID 584 (I): CA 61.193 61.193 61.692 -0.499 RESID 584 (I): CB 38.815 38.815 38.387 0.428 RESID 584 (I): H 8.090 8.090 8.407 -0.317 RESID 585 (D): N 124.211 124.211 127.047 -2.836 RESID 585 (D): HA 4.603 4.603 4.747 -0.144 RESID 585 (D): C 175.880 175.880 175.953 -0.073 RESID 585 (D): CA 54.213 54.213 52.852 1.361 RESID 585 (D): CB 41.175 41.175 41.162 0.013 RESID 585 (D): H 8.395 8.395 8.705 -0.310 RESID 586 (N): N 119.932 119.932 120.155 -0.223 RESID 586 (N): HA 4.681 4.681 4.625 0.056 RESID 586 (N): C 175.085 175.085 175.574 -0.489 RESID 586 (N): CA 53.488 53.488 52.555 0.933 RESID 586 (N): CB 39.212 39.212 38.532 0.680 RESID 586 (N): H 8.362 8.362 8.741 -0.379 RESID 587 (D): N 120.991 120.991 119.541 1.450 RESID 587 (D): HA 4.584 4.584 4.393 0.191 RESID 587 (D): C 176.594 176.594 177.021 -0.427 RESID 587 (D): CA 54.770 54.770 56.055 -1.285 RESID 587 (D): CB 41.113 41.113 39.620 1.492 RESID 587 (D): H 8.417 8.417 8.725 -0.308 RESID 588 (Q): N 120.536 120.536 118.990 1.546 RESID 588 (Q): HA 4.276 4.276 4.238 0.038 RESID 588 (Q): C 176.825 176.825 177.468 -0.643 RESID 588 (Q): CA 56.197 56.197 55.755 0.442 RESID 588 (Q): CB 29.189 29.189 28.457 0.731 RESID 588 (Q): H 8.351 8.351 7.887 0.464 RESID 589 (G): N 109.481 109.481 108.328 1.153 RESID 589 (G): C 174.353 174.353 174.539 -0.186 RESID 589 (G): CA 45.495 45.495 44.997 0.498 RESID 589 (G): H 8.440 8.440 7.837 0.603 RESID 590 (S): N 115.518 115.518 115.563 -0.045 RESID 590 (S): HA 4.493 4.493 4.582 -0.089 RESID 590 (S): C 174.643 174.643 175.236 -0.593 RESID 590 (S): CA 58.215 58.215 58.722 -0.507 RESID 590 (S): CB 63.883 63.883 63.902 -0.019 RESID 590 (S): H 8.187 8.187 8.023 0.164 RESID 591 (S): N 117.781 117.781 119.215 -1.434 RESID 591 (S): HA 4.518 4.518 4.533 -0.015 RESID 591 (S): C 174.128 174.128 173.877 0.251 RESID 591 (S): CA 58.151 58.151 58.752 -0.601 RESID 591 (S): CB 63.838 63.838 63.921 -0.083 RESID 591 (S): H 8.362 8.362 8.410 -0.048 RESID 592 (S): N 118.898 118.898 117.444 1.454 RESID 592 (S): CA 56.483 56.483 56.892 -0.408 RESID 592 (S): CB 63.507 63.507 62.997 0.510 RESID 592 (S): H 8.336 8.336 8.409 -0.073 RESID 593 (P): HA 4.459 4.459 4.592 -0.133 RESID 593 (P): C 177.037 177.037 176.299 0.738 RESID 593 (P): CA 63.337 63.337 63.057 0.280 RESID 593 (P): CB 32.146 32.146 32.360 -0.214 RESID 594 (S): N 116.126 116.126 117.654 -1.528 RESID 594 (S): HA 4.405 4.405 4.153 0.252 RESID 594 (S): C 174.478 174.478 176.442 -1.964 RESID 594 (S): CA 58.283 58.283 61.610 -3.327 RESID 594 (S): CB 63.781 63.781 63.315 0.466 RESID 594 (S): H 8.436 8.436 8.518 -0.082 RESID 595 (N): N 120.920 120.920 119.372 1.548 RESID 595 (N): HA 4.711 4.711 4.559 0.152 RESID 595 (N): C 175.089 175.089 177.027 -1.938 RESID 595 (N): CA 53.483 53.483 55.410 -1.927 RESID 595 (N): CB 39.060 39.060 38.239 0.821 RESID 595 (N): H 8.460 8.460 8.420 0.040 RESID 596 (D): N 121.047 121.047 117.922 3.125 RESID 596 (D): HA 4.562 4.562 4.408 0.154 RESID 596 (D): C 176.666 176.666 177.679 -1.013 RESID 596 (D): CA 54.776 54.776 56.137 -1.361 RESID 596 (D): CB 41.079 41.079 40.402 0.677 RESID 596 (D): H 8.304 8.304 8.645 -0.341 RESID 597 (E): N 121.766 121.766 119.760 2.006 RESID 597 (E): HA 4.108 4.108 4.038 0.070 RESID 597 (E): C 177.474 177.474 178.081 -0.607 RESID 597 (E): CA 57.983 57.983 58.794 -0.810 RESID 597 (E): CB 29.907 29.907 29.615 0.292 RESID 597 (E): H 8.386 8.386 7.643 0.743 RESID 598 (A): N 123.873 123.873 120.918 2.955 RESID 598 (A): C 178.598 178.598 178.980 -0.382 RESID 598 (A): CA 53.540 53.540 54.381 -0.841 RESID 598 (A): CB 18.651 18.651 18.288 0.363 RESID 598 (A): H 8.238 8.238 7.940 0.298 RESID 599 (A): N 122.041 122.041 120.390 1.651 RESID 599 (A): HA 4.225 4.225 4.080 0.145 RESID 599 (A): C 178.877 178.877 179.995 -1.118 RESID 599 (A): CA 53.382 53.382 54.621 -1.239 RESID 599 (A): CB 18.779 18.779 18.381 0.398 RESID 599 (A): H 8.017 8.017 7.343 0.674 RESID 600 (M): N 118.403 118.403 118.219 0.184 RESID 600 (M): HA 4.386 4.386 4.143 0.243 RESID 600 (M): C 176.628 176.628 178.332 -1.704 RESID 600 (M): CA 56.058 56.058 58.429 -2.371 RESID 600 (M): CB 32.504 32.504 32.445 0.059 RESID 600 (M): H 8.096 8.096 7.610 0.486 RESID 601 (A): N 123.911 123.911 121.561 2.350 RESID 601 (A): HA 4.228 4.228 4.001 0.227 RESID 601 (A): C 178.582 178.582 178.812 -0.230 RESID 601 (A): CA 53.415 53.415 54.663 -1.248 RESID 601 (A): CB 18.732 18.732 17.662 1.070 RESID 601 (A): H 8.049 8.049 7.819 0.230 RESID 602 (V): N 119.320 119.320 118.231 1.089 RESID 602 (V): HA 3.938 3.938 3.681 0.257 RESID 602 (V): C 176.902 176.902 177.734 -0.832 RESID 602 (V): CA 63.561 63.561 65.808 -2.247 RESID 602 (V): CB 32.473 32.473 31.797 0.676 RESID 602 (V): H 7.844 7.844 7.369 0.475 RESID 603 (I): N 123.836 123.836 118.673 5.163 RESID 603 (I): HA 3.994 3.994 3.718 0.276 RESID 603 (I): C 177.039 177.039 177.807 -0.768 RESID 603 (I): CA 62.259 62.259 63.807 -1.548 RESID 603 (I): CB 38.292 38.292 38.128 0.164 RESID 603 (I): H 8.003 8.003 7.736 0.267 RESID 604 (M): N 122.698 122.698 118.916 3.782 RESID 604 (M): HA 4.412 4.412 4.172 0.240 RESID 604 (M): C 176.884 176.884 176.839 0.045 RESID 604 (M): CA 56.136 56.136 57.697 -1.561 RESID 604 (M): CB 32.466 32.466 33.112 -0.646 RESID 604 (M): H 8.414 8.414 7.479 0.935 RESID 605 (S): N 116.666 116.666 113.512 3.154 RESID 605 (S): HA 4.376 4.376 4.698 -0.322 RESID 605 (S): C 174.920 174.920 173.165 1.755 RESID 605 (S): CA 59.160 59.160 58.144 1.016 RESID 605 (S): CB 63.539 63.539 63.187 0.352 RESID 605 (S): H 8.175 8.175 7.974 0.201 RESID 606 (L): N 123.877 123.877 122.370 1.507 RESID 606 (L): HA 4.329 4.329 4.482 -0.153 RESID 606 (L): C 177.666 177.666 175.931 1.735 RESID 606 (L): CA 55.735 55.735 54.351 1.384 RESID 606 (L): CB 42.208 42.208 42.787 -0.579 RESID 606 (L): H 8.098 8.098 8.237 -0.139 RESID 607 (L): N 121.714 121.714 118.147 3.567 RESID 607 (L): HA 4.311 4.311 4.448 -0.137 RESID 607 (L): C 177.811 177.811 176.973 0.838 RESID 607 (L): CA 55.664 55.664 54.597 1.067 RESID 607 (L): CB 42.312 42.312 42.426 -0.114 RESID 607 (L): H 8.015 8.015 7.373 0.642 RESID 608 (E): N 121.023 121.023 122.743 -1.720 RESID 608 (E): HA 4.204 4.204 4.292 -0.088 RESID 608 (E): C 176.604 176.604 176.834 -0.230 RESID 608 (E): CA 56.781 56.781 56.057 0.724 RESID 608 (E): CB 30.050 30.050 28.773 1.277 RESID 608 (E): H 8.195 8.195 8.887 -0.692 RESID 609 (A): N 124.285 124.285 127.887 -3.602 RESID 609 (A): HA 4.223 4.223 4.146 0.077 RESID 609 (A): C 177.700 177.700 177.792 -0.092 RESID 609 (A): CA 52.977 52.977 54.150 -1.173 RESID 609 (A): CB 19.185 19.185 18.934 0.251 RESID 609 (A): H 8.156 8.156 8.088 0.068 RESID 610 (D): N 119.248 119.248 118.494 0.754 RESID 610 (D): HA 4.549 4.549 4.417 0.132 RESID 610 (D): C 176.353 176.353 177.722 -1.369 RESID 610 (D): CA 54.344 54.344 56.385 -2.041 RESID 610 (D): CB 41.237 41.237 40.295 0.942 RESID 610 (D): H 8.215 8.215 8.260 -0.045 RESID 611 (A): N 124.813 124.813 120.383 4.430 RESID 611 (A): C 178.431 178.431 178.568 -0.137 RESID 611 (A): CA 53.032 53.032 53.353 -0.321 RESID 611 (A): CB 19.186 19.186 19.167 0.019 RESID 611 (A): H 8.211 8.211 7.448 0.763 RESID 612 (G): N 107.402 107.402 107.352 0.050 RESID 612 (G): C 174.554 174.554 174.800 -0.246 RESID 612 (G): CA 45.512 45.512 45.295 0.217 RESID 612 (G): H 8.417 8.417 8.220 0.197 RESID 613 (L): N 121.201 121.201 120.618 0.583 RESID 613 (L): HA 4.294 4.294 4.014 0.280 RESID 613 (L): C 178.034 178.034 178.907 -0.873 RESID 613 (L): CA 55.410 55.410 55.443 -0.033 RESID 613 (L): CB 42.337 42.337 41.955 0.382 RESID 613 (L): H 8.032 8.032 8.099 -0.067 RESID 614 (G): N 109.395 109.395 105.952 3.443 RESID 614 (G): C 174.274 174.274 174.059 0.215 RESID 614 (G): CA 45.088 45.088 44.858 0.230 RESID 614 (G): H 8.438 8.438 8.888 -0.450 RESID 615 (G): N 108.795 108.795 107.535 1.260 RESID 615 (G): CA 44.453 44.453 44.398 0.055 RESID 615 (G): H 8.048 8.048 7.798 0.250 RESID 616 (P): HA 4.416 4.416 4.602 -0.186 RESID 616 (P): C 177.062 177.062 176.352 0.710 RESID 616 (P): CA 63.037 63.037 62.828 0.209 RESID 616 (P): CB 32.164 32.164 32.765 -0.601 RESID 617 (V): N 119.919 119.919 122.326 -2.407 RESID 617 (V): HA 4.041 4.041 4.261 -0.220 RESID 617 (V): C 175.491 175.491 175.664 -0.173 RESID 617 (V): CA 62.085 62.085 61.934 0.151 RESID 617 (V): CB 32.975 32.975 33.982 -1.007 RESID 617 (V): H 8.207 8.207 8.197 0.010 RESID 618 (D): N 123.606 123.606 127.753 -4.147 RESID 618 (D): HA 4.546 4.546 4.754 -0.208 RESID 618 (D): C 175.875 175.875 175.162 0.713 RESID 618 (D): CA 53.977 53.977 53.977 0.000 RESID 618 (D): CB 41.472 41.472 39.778 1.694 RESID 618 (D): H 8.264 8.264 8.561 -0.297 RESID 619 (F): N 121.642 121.642 123.798 -2.156 RESID 619 (F): HA 4.578 4.578 4.556 0.022 RESID 619 (F): C 175.905 175.905 175.674 0.231 RESID 619 (F): CA 57.977 57.977 57.882 0.095 RESID 619 (F): CB 39.363 39.363 40.550 -1.187 RESID 619 (F): H 8.263 8.263 7.945 0.318 RESID 620 (S): N 117.019 117.019 119.988 -2.969 RESID 620 (S): HA 4.325 4.325 4.228 0.097 RESID 620 (S): C 173.926 173.926 173.327 0.599 RESID 620 (S): CA 58.935 58.935 57.373 1.562 RESID 620 (S): CB 63.804 63.804 63.799 0.005 RESID 620 (S): H 8.274 8.274 7.508 0.766 RESID 621 (D): N 121.939 121.939 121.807 0.132 RESID 621 (D): HA 4.596 4.596 4.720 -0.124 RESID 621 (D): C 175.540 175.540 175.195 0.345 RESID 621 (D): CA 54.099 54.099 54.114 -0.015 RESID 621 (D): CB 41.098 41.098 41.631 -0.533 RESID 621 (D): H 8.218 8.218 8.384 -0.166 RESID 622 (L): N 122.946 122.946 122.288 0.658 RESID 622 (L): HA 4.513 4.513 4.558 -0.045 RESID 622 (L): CA 52.999 52.999 53.613 -0.614 RESID 622 (L): CB 41.847 41.847 42.821 -0.974 RESID 622 (L): H 7.900 7.900 8.182 -0.282 RESID 623 (P): HA 4.335 4.335 4.509 -0.174 RESID 623 (P): C 176.233 176.233 176.055 0.178 RESID 623 (P): CA 62.969 62.969 62.380 0.589 RESID 623 (P): CB 31.645 31.645 32.057 -0.412 RESID 624 (W): N 122.332 122.332 124.359 -2.027 RESID 624 (W): HA 4.903 4.903 4.683 0.220 RESID 624 (W): CA 54.676 54.676 55.769 -1.093 RESID 624 (W): CB 29.101 29.101 28.517 0.584 RESID 624 (W): H 7.967 7.967 8.460 -0.493 RESID 625 (P): HA 4.400 4.400 4.204 0.196 RESID 625 (P): C 175.842 175.842 176.015 -0.173 RESID 625 (P): CA 63.221 63.221 63.442 -0.221 RESID 625 (P): CB 31.812 31.812 32.113 -0.301 N HA C CA CB H RESID 575 (D): 0.447 ----- ----- -0.491 0.033 -0.206 RESID 576 (P): ----- -0.165 0.200 0.641 -0.480 ----- RESID 577 (E): -1.020 0.079 0.319 -1.028 0.250 -0.259 RESID 578 (F): 1.903 -0.075 0.374 0.612 -0.871 0.385 RESID 579 (I): -3.085 -0.236 0.308 0.135 0.573 -0.865 RESID 580 (G): -4.917 ----- -0.386 0.824 ----- -0.408 RESID 581 (I): -3.782 -0.291 0.119 1.253 1.062 -0.113 RESID 582 (D): -4.445 -0.132 0.671 0.625 1.497 -0.337 RESID 583 (M): -0.782 -0.174 1.518 0.568 -2.692 0.386 RESID 584 (I): -2.296 -0.040 0.415 -0.499 0.428 -0.317 RESID 585 (D): -2.836 -0.144 -0.073 1.361 0.013 -0.310 RESID 586 (N): -0.223 0.056 -0.489 0.933 0.680 -0.379 RESID 587 (D): 1.450 0.191 -0.427 -1.285 1.492 -0.308 RESID 588 (Q): 1.546 0.038 -0.643 0.442 0.731 0.464 RESID 589 (G): 1.153 ----- -0.186 0.498 ----- 0.603 RESID 590 (S): -0.045 -0.089 -0.593 -0.507 -0.019 0.164 RESID 591 (S): -1.434 -0.015 0.251 -0.601 -0.083 -0.048 RESID 592 (S): 1.454 ----- ----- -0.408 0.510 -0.073 RESID 593 (P): ----- -0.133 0.738 0.280 -0.214 ----- RESID 594 (S): -1.528 0.252 -1.964 -3.327 0.466 -0.082 RESID 595 (N): 1.548 0.152 -1.938 -1.927 0.821 0.040 RESID 596 (D): 3.125 0.154 -1.013 -1.361 0.677 -0.341 RESID 597 (E): 2.006 0.070 -0.607 -0.810 0.292 0.743 RESID 598 (A): 2.955 ----- -0.382 -0.841 0.363 0.298 RESID 599 (A): 1.651 0.145 -1.118 -1.239 0.398 0.674 RESID 600 (M): 0.184 0.243 -1.704 -2.371 0.059 0.486 RESID 601 (A): 2.350 0.227 -0.230 -1.248 1.070 0.230 RESID 602 (V): 1.089 0.257 -0.832 -2.247 0.676 0.475 RESID 603 (I): 5.163 0.276 -0.768 -1.548 0.164 0.267 RESID 604 (M): 3.782 0.240 0.045 -1.561 -0.646 0.935 RESID 605 (S): 3.154 -0.322 1.755 1.016 0.352 0.201 RESID 606 (L): 1.507 -0.153 1.735 1.384 -0.579 -0.139 RESID 607 (L): 3.567 -0.137 0.838 1.067 -0.114 0.642 RESID 608 (E): -1.720 -0.088 -0.230 0.724 1.277 -0.692 RESID 609 (A): -3.602 0.077 -0.092 -1.173 0.251 0.068 RESID 610 (D): 0.754 0.132 -1.369 -2.041 0.942 -0.045 RESID 611 (A): 4.430 ----- -0.137 -0.321 0.019 0.763 RESID 612 (G): 0.050 ----- -0.246 0.217 ----- 0.197 RESID 613 (L): 0.583 0.280 -0.873 -0.033 0.382 -0.067 RESID 614 (G): 3.443 ----- 0.215 0.230 ----- -0.450 RESID 615 (G): 1.260 ----- ----- 0.055 ----- 0.250 RESID 616 (P): ----- -0.186 0.710 0.209 -0.601 ----- RESID 617 (V): -2.407 -0.220 -0.173 0.151 -1.007 0.010 RESID 618 (D): -4.147 -0.208 0.713 0.000 1.694 -0.297 RESID 619 (F): -2.156 0.022 0.231 0.095 -1.187 0.318 RESID 620 (S): -2.969 0.097 0.599 1.562 0.005 0.766 RESID 621 (D): 0.132 -0.124 0.345 -0.015 -0.533 -0.166 RESID 622 (L): 0.658 -0.045 ----- -0.614 -0.974 -0.282 RESID 623 (P): ----- -0.174 0.178 0.589 -0.412 ----- RESID 624 (W): -2.027 0.220 ----- -1.093 0.584 -0.493 RESID 625 (P): ----- 0.196 -0.173 -0.221 -0.301 ----- DATA CS_STAT_INFO N RMS: 2.540 ppm Count: 47 Average Difference: -0.049 +/- 2.567 ppm DATA CS_STAT_INFO HA RMS: 0.206 ppm Count: 51 Average Difference: -0.022 +/- 0.207 ppm DATA CS_STAT_INFO C RMS: 0.815 ppm Count: 47 Average Difference: 0.094 +/- 0.818 ppm DATA CS_STAT_INFO CA RMS: 1.096 ppm Count: 52 Average Difference: 0.257 +/- 1.075 ppm DATA CS_STAT_INFO CB RMS: 0.811 ppm Count: 47 Average Difference: -0.132 +/- 0.809 ppm DATA CS_STAT_INFO HN RMS: 0.417 ppm Count: 47 Average Difference: -0.061 +/- 0.417 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 121.052 -3.102 RESID 574 (M): HA 4.485 4.485 4.510 -0.025 RESID 574 (M): C 175.669 175.669 175.634 0.035 RESID 574 (M): CA 54.944 54.944 54.564 0.380 RESID 574 (M): CB 32.476 32.476 33.434 -0.958 RESID 574 (M): H 8.461 8.461 8.182 0.279 RESID 575 (D): N 122.898 122.898 122.189 0.709 RESID 575 (D): CA 52.807 52.807 53.436 -0.629 RESID 575 (D): CB 40.926 40.926 40.701 0.225 RESID 575 (D): H 8.101 8.101 8.390 -0.289 RESID 576 (P): HA 4.344 4.344 4.504 -0.160 RESID 576 (P): C 177.044 177.044 177.171 -0.127 RESID 576 (P): CA 63.623 63.623 62.873 0.750 RESID 576 (P): CB 32.082 32.082 32.654 -0.572 RESID 577 (E): N 119.542 119.542 121.763 -2.221 RESID 577 (E): HA 4.122 4.122 4.100 0.022 RESID 577 (E): C 176.229 176.229 176.253 -0.024 RESID 577 (E): CA 56.941 56.941 57.153 -0.212 RESID 577 (E): CB 30.073 30.073 29.580 0.493 RESID 577 (E): H 8.524 8.524 8.725 -0.201 RESID 578 (F): N 120.435 120.435 119.025 1.410 RESID 578 (F): HA 4.605 4.605 4.455 0.150 RESID 578 (F): C 175.385 175.385 176.170 -0.785 RESID 578 (F): CA 57.624 57.624 58.061 -0.437 RESID 578 (F): CB 39.740 39.740 39.411 0.329 RESID 578 (F): H 8.076 8.076 7.751 0.325 RESID 579 (I): N 123.348 123.348 124.325 -0.977 RESID 579 (I): HA 4.089 4.089 4.273 -0.184 RESID 579 (I): C 176.118 176.118 176.387 -0.269 RESID 579 (I): CA 61.181 61.181 60.696 0.485 RESID 579 (I): CB 38.751 38.751 37.539 1.212 RESID 579 (I): H 7.917 7.917 8.439 -0.522 RESID 580 (G): N 112.431 112.431 115.931 -3.500 RESID 580 (G): C 173.918 173.918 174.675 -0.757 RESID 580 (G): CA 45.395 45.395 44.597 0.798 RESID 580 (G): H 8.051 8.051 8.482 -0.431 RESID 581 (I): N 119.415 119.415 121.678 -2.263 RESID 581 (I): HA 4.176 4.176 4.369 -0.193 RESID 581 (I): C 175.785 175.785 175.503 0.282 RESID 581 (I): CA 61.159 61.159 60.237 0.922 RESID 581 (I): CB 39.139 39.139 37.841 1.298 RESID 581 (I): H 7.925 7.925 8.109 -0.184 RESID 582 (D): N 123.440 123.440 127.124 -3.684 RESID 582 (D): HA 4.565 4.565 4.709 -0.144 RESID 582 (D): C 175.891 175.891 176.085 -0.194 RESID 582 (D): CA 54.394 54.394 53.191 1.203 RESID 582 (D): CB 41.070 41.070 41.611 -0.541 RESID 582 (D): H 8.428 8.428 8.408 0.020 RESID 583 (M): N 120.813 120.813 119.844 0.969 RESID 583 (M): HA 4.458 4.458 4.343 0.115 RESID 583 (M): C 175.962 175.962 175.145 0.817 RESID 583 (M): CA 55.401 55.401 56.405 -1.004 RESID 583 (M): CB 32.942 32.942 32.714 0.228 RESID 583 (M): H 8.207 8.207 8.254 -0.047 RESID 584 (I): N 122.088 122.088 123.237 -1.149 RESID 584 (I): HA 4.113 4.113 4.260 -0.147 RESID 584 (I): C 175.758 175.758 174.882 0.876 RESID 584 (I): CA 61.193 61.193 61.210 -0.017 RESID 584 (I): CB 38.815 38.815 39.224 -0.409 RESID 584 (I): H 8.090 8.090 8.162 -0.072 RESID 585 (D): N 124.211 124.211 127.458 -3.247 RESID 585 (D): HA 4.603 4.603 4.943 -0.340 RESID 585 (D): C 175.880 175.880 176.057 -0.177 RESID 585 (D): CA 54.213 54.213 53.390 0.823 RESID 585 (D): CB 41.175 41.175 41.395 -0.220 RESID 585 (D): H 8.395 8.395 8.644 -0.249 RESID 586 (N): N 119.932 119.932 119.088 0.844 RESID 586 (N): HA 4.681 4.681 4.462 0.219 RESID 586 (N): C 175.085 175.085 176.120 -1.035 RESID 586 (N): CA 53.488 53.488 55.419 -1.931 RESID 586 (N): CB 39.212 39.212 38.268 0.944 RESID 586 (N): H 8.362 8.362 8.788 -0.426 RESID 587 (D): N 120.991 120.991 119.136 1.855 RESID 587 (D): HA 4.584 4.584 4.391 0.193 RESID 587 (D): C 176.594 176.594 177.772 -1.178 RESID 587 (D): CA 54.770 54.770 56.329 -1.559 RESID 587 (D): CB 41.113 41.113 39.724 1.389 RESID 587 (D): H 8.417 8.417 8.509 -0.092 RESID 588 (Q): N 120.536 120.536 119.112 1.424 RESID 588 (Q): HA 4.276 4.276 4.130 0.146 RESID 588 (Q): C 176.825 176.825 177.610 -0.785 RESID 588 (Q): CA 56.197 56.197 56.605 -0.408 RESID 588 (Q): CB 29.189 29.189 28.699 0.490 RESID 588 (Q): H 8.351 8.351 8.096 0.255 RESID 589 (G): N 109.481 109.481 107.303 2.178 RESID 589 (G): C 174.353 174.353 174.190 0.163 RESID 589 (G): CA 45.495 45.495 45.599 -0.104 RESID 589 (G): H 8.440 8.440 7.942 0.498 RESID 590 (S): N 115.518 115.518 114.029 1.489 RESID 590 (S): HA 4.493 4.493 4.840 -0.347 RESID 590 (S): C 174.643 174.643 174.116 0.527 RESID 590 (S): CA 58.215 58.215 56.949 1.266 RESID 590 (S): CB 63.883 63.883 64.573 -0.690 RESID 590 (S): H 8.187 8.187 7.850 0.337 RESID 591 (S): N 117.781 117.781 117.796 -0.015 RESID 591 (S): HA 4.518 4.518 4.746 -0.228 RESID 591 (S): C 174.128 174.128 173.107 1.021 RESID 591 (S): CA 58.151 58.151 58.366 -0.215 RESID 591 (S): CB 63.838 63.838 63.748 0.090 RESID 591 (S): H 8.362 8.362 8.562 -0.200 RESID 592 (S): N 118.898 118.898 117.474 1.424 RESID 592 (S): CA 56.483 56.483 56.410 0.073 RESID 592 (S): CB 63.507 63.507 63.632 -0.125 RESID 592 (S): H 8.336 8.336 8.204 0.132 RESID 593 (P): HA 4.459 4.459 4.712 -0.253 RESID 593 (P): C 177.037 177.037 177.479 -0.442 RESID 593 (P): CA 63.337 63.337 62.693 0.644 RESID 593 (P): CB 32.146 32.146 32.827 -0.680 RESID 594 (S): N 116.126 116.126 120.010 -3.884 RESID 594 (S): HA 4.405 4.405 4.271 0.134 RESID 594 (S): C 174.478 174.478 175.635 -1.157 RESID 594 (S): CA 58.283 58.283 59.922 -1.639 RESID 594 (S): CB 63.781 63.781 63.191 0.591 RESID 594 (S): H 8.436 8.436 8.764 -0.328 RESID 595 (N): N 120.920 120.920 120.511 0.409 RESID 595 (N): HA 4.711 4.711 4.521 0.190 RESID 595 (N): C 175.089 175.089 177.165 -2.076 RESID 595 (N): CA 53.483 53.483 55.484 -2.001 RESID 595 (N): CB 39.060 39.060 38.228 0.832 RESID 595 (N): H 8.460 8.460 8.298 0.162 RESID 596 (D): N 121.047 121.047 118.895 2.152 RESID 596 (D): HA 4.562 4.562 4.472 0.090 RESID 596 (D): C 176.666 176.666 177.819 -1.153 RESID 596 (D): CA 54.776 54.776 56.382 -1.606 RESID 596 (D): CB 41.079 41.079 40.277 0.802 RESID 596 (D): H 8.304 8.304 8.061 0.243 RESID 597 (E): N 121.766 121.766 119.348 2.418 RESID 597 (E): HA 4.108 4.108 4.098 0.010 RESID 597 (E): C 177.474 177.474 178.768 -1.294 RESID 597 (E): CA 57.983 57.983 58.539 -0.556 RESID 597 (E): CB 29.907 29.907 29.059 0.848 RESID 597 (E): H 8.386 8.386 7.664 0.722 RESID 598 (A): N 123.873 123.873 122.288 1.585 RESID 598 (A): C 178.598 178.598 179.565 -0.967 RESID 598 (A): CA 53.540 53.540 54.642 -1.102 RESID 598 (A): CB 18.651 18.651 18.048 0.603 RESID 598 (A): H 8.238 8.238 7.701 0.537 RESID 599 (A): N 122.041 122.041 120.578 1.463 RESID 599 (A): HA 4.225 4.225 4.035 0.190 RESID 599 (A): C 178.877 178.877 179.591 -0.714 RESID 599 (A): CA 53.382 53.382 54.588 -1.206 RESID 599 (A): CB 18.779 18.779 18.164 0.615 RESID 599 (A): H 8.017 8.017 7.707 0.310 RESID 600 (M): N 118.403 118.403 118.716 -0.313 RESID 600 (M): HA 4.386 4.386 4.169 0.217 RESID 600 (M): C 176.628 176.628 177.807 -1.179 RESID 600 (M): CA 56.058 56.058 58.336 -2.277 RESID 600 (M): CB 32.504 32.504 32.575 -0.071 RESID 600 (M): H 8.096 8.096 7.672 0.424 RESID 601 (A): N 123.911 123.911 121.023 2.888 RESID 601 (A): HA 4.228 4.228 4.112 0.116 RESID 601 (A): C 178.582 178.582 178.929 -0.347 RESID 601 (A): CA 53.415 53.415 54.584 -1.169 RESID 601 (A): CB 18.732 18.732 17.850 0.882 RESID 601 (A): H 8.049 8.049 7.797 0.252 RESID 602 (V): N 119.320 119.320 118.736 0.584 RESID 602 (V): HA 3.938 3.938 3.744 0.194 RESID 602 (V): C 176.902 176.902 178.009 -1.107 RESID 602 (V): CA 63.561 63.561 66.300 -2.739 RESID 602 (V): CB 32.473 32.473 31.795 0.678 RESID 602 (V): H 7.844 7.844 7.377 0.467 RESID 603 (I): N 123.836 123.836 118.826 5.010 RESID 603 (I): HA 3.994 3.994 3.663 0.331 RESID 603 (I): C 177.039 177.039 177.438 -0.399 RESID 603 (I): CA 62.259 62.259 63.876 -1.617 RESID 603 (I): CB 38.292 38.292 37.793 0.499 RESID 603 (I): H 8.003 8.003 7.587 0.416 RESID 604 (M): N 122.698 122.698 118.640 4.058 RESID 604 (M): HA 4.412 4.412 4.245 0.167 RESID 604 (M): C 176.884 176.884 175.872 1.012 RESID 604 (M): CA 56.136 56.136 57.102 -0.966 RESID 604 (M): CB 32.466 32.466 33.597 -1.131 RESID 604 (M): H 8.414 8.414 7.634 0.780 RESID 605 (S): N 116.666 116.666 112.235 4.431 RESID 605 (S): HA 4.376 4.376 4.625 -0.249 RESID 605 (S): C 174.920 174.920 173.706 1.214 RESID 605 (S): CA 59.160 59.160 57.720 1.440 RESID 605 (S): CB 63.539 63.539 64.100 -0.561 RESID 605 (S): H 8.175 8.175 7.554 0.621 RESID 606 (L): N 123.877 123.877 120.238 3.639 RESID 606 (L): HA 4.329 4.329 4.672 -0.343 RESID 606 (L): C 177.666 177.666 175.520 2.146 RESID 606 (L): CA 55.735 55.735 54.767 0.968 RESID 606 (L): CB 42.208 42.208 42.682 -0.474 RESID 606 (L): H 8.098 8.098 8.372 -0.274 RESID 607 (L): N 121.714 121.714 122.461 -0.747 RESID 607 (L): HA 4.311 4.311 4.435 -0.124 RESID 607 (L): C 177.811 177.811 176.181 1.630 RESID 607 (L): CA 55.664 55.664 54.683 0.981 RESID 607 (L): CB 42.312 42.312 42.800 -0.488 RESID 607 (L): H 8.015 8.015 7.477 0.538 RESID 608 (E): N 121.023 121.023 126.964 -5.941 RESID 608 (E): HA 4.204 4.204 4.354 -0.150 RESID 608 (E): C 176.604 176.604 176.502 0.102 RESID 608 (E): CA 56.781 56.781 55.837 0.944 RESID 608 (E): CB 30.050 30.050 28.811 1.239 RESID 608 (E): H 8.195 8.195 8.876 -0.681 RESID 609 (A): N 124.285 124.285 128.344 -4.059 RESID 609 (A): HA 4.223 4.223 3.982 0.241 RESID 609 (A): C 177.700 177.700 177.869 -0.169 RESID 609 (A): CA 52.977 52.977 55.057 -2.080 RESID 609 (A): CB 19.185 19.185 19.120 0.065 RESID 609 (A): H 8.156 8.156 8.041 0.115 RESID 610 (D): N 119.248 119.248 117.654 1.594 RESID 610 (D): HA 4.549 4.549 4.400 0.149 RESID 610 (D): C 176.353 176.353 177.405 -1.052 RESID 610 (D): CA 54.344 54.344 55.833 -1.489 RESID 610 (D): CB 41.237 41.237 40.480 0.757 RESID 610 (D): H 8.215 8.215 8.285 -0.070 RESID 611 (A): N 124.813 124.813 120.073 4.740 RESID 611 (A): C 178.431 178.431 178.490 -0.059 RESID 611 (A): CA 53.032 53.032 53.016 0.016 RESID 611 (A): CB 19.186 19.186 19.221 -0.035 RESID 611 (A): H 8.211 8.211 7.397 0.814 RESID 612 (G): N 107.402 107.402 105.571 1.831 RESID 612 (G): C 174.554 174.554 174.460 0.094 RESID 612 (G): CA 45.512 45.512 44.866 0.646 RESID 612 (G): H 8.417 8.417 7.702 0.715 RESID 613 (L): N 121.201 121.201 121.117 0.084 RESID 613 (L): HA 4.294 4.294 4.095 0.199 RESID 613 (L): C 178.034 178.034 177.654 0.380 RESID 613 (L): CA 55.410 55.410 55.223 0.187 RESID 613 (L): CB 42.337 42.337 42.132 0.205 RESID 613 (L): H 8.032 8.032 7.661 0.371 RESID 614 (G): N 109.395 109.395 108.235 1.160 RESID 614 (G): C 174.274 174.274 174.433 -0.159 RESID 614 (G): CA 45.088 45.088 44.578 0.510 RESID 614 (G): H 8.438 8.438 8.653 -0.215 RESID 615 (G): N 108.795 108.795 110.761 -1.966 RESID 615 (G): CA 44.453 44.453 43.840 0.613 RESID 615 (G): H 8.048 8.048 7.697 0.351 RESID 616 (P): HA 4.416 4.416 4.418 -0.002 RESID 616 (P): C 177.062 177.062 175.928 1.134 RESID 616 (P): CA 63.037 63.037 62.752 0.285 RESID 616 (P): CB 32.164 32.164 32.232 -0.068 RESID 617 (V): N 119.919 119.919 119.043 0.876 RESID 617 (V): HA 4.041 4.041 4.231 -0.190 RESID 617 (V): C 175.491 175.491 175.269 0.222 RESID 617 (V): CA 62.085 62.085 61.510 0.575 RESID 617 (V): CB 32.975 32.975 32.996 -0.021 RESID 617 (V): H 8.207 8.207 7.954 0.253 RESID 618 (D): N 123.606 123.606 125.416 -1.810 RESID 618 (D): HA 4.546 4.546 4.515 0.031 RESID 618 (D): C 175.875 175.875 175.903 -0.028 RESID 618 (D): CA 53.977 53.977 54.205 -0.228 RESID 618 (D): CB 41.472 41.472 41.441 0.031 RESID 618 (D): H 8.264 8.264 8.432 -0.168 RESID 619 (F): N 121.642 121.642 120.000 1.642 RESID 619 (F): HA 4.578 4.578 4.528 0.050 RESID 619 (F): C 175.905 175.905 176.857 -0.952 RESID 619 (F): CA 57.977 57.977 57.962 0.014 RESID 619 (F): CB 39.363 39.363 39.748 -0.385 RESID 619 (F): H 8.263 8.263 8.209 0.054 RESID 620 (S): N 117.019 117.019 118.878 -1.859 RESID 620 (S): HA 4.325 4.325 4.454 -0.129 RESID 620 (S): C 173.926 173.926 175.079 -1.153 RESID 620 (S): CA 58.935 58.935 58.664 0.271 RESID 620 (S): CB 63.804 63.804 63.597 0.207 RESID 620 (S): H 8.274 8.274 8.432 -0.158 RESID 621 (D): N 121.939 121.939 127.599 -5.660 RESID 621 (D): HA 4.596 4.596 4.472 0.124 RESID 621 (D): C 175.540 175.540 176.666 -1.126 RESID 621 (D): CA 54.099 54.099 54.619 -0.520 RESID 621 (D): CB 41.098 41.098 40.383 0.715 RESID 621 (D): H 8.218 8.218 8.691 -0.473 RESID 622 (L): N 122.946 122.946 121.055 1.891 RESID 622 (L): HA 4.513 4.513 4.166 0.347 RESID 622 (L): CA 52.999 52.999 54.689 -1.690 RESID 622 (L): CB 41.847 41.847 41.401 0.446 RESID 622 (L): H 7.900 7.900 8.043 -0.143 RESID 623 (P): HA 4.335 4.335 4.451 -0.116 RESID 623 (P): C 176.233 176.233 175.857 0.376 RESID 623 (P): CA 62.969 62.969 63.613 -0.644 RESID 623 (P): CB 31.645 31.645 32.176 -0.531 RESID 624 (W): N 122.332 122.332 125.314 -2.982 RESID 624 (W): HA 4.903 4.903 4.715 0.188 RESID 624 (W): CA 54.676 54.676 55.840 -1.165 RESID 624 (W): CB 29.101 29.101 29.565 -0.464 RESID 624 (W): H 7.967 7.967 8.447 -0.480 RESID 625 (P): HA 4.400 4.400 4.628 -0.228 RESID 625 (P): C 175.842 175.842 175.387 0.455 RESID 625 (P): CA 63.221 63.221 63.139 0.082 RESID 625 (P): CB 31.812 31.812 30.609 1.203 N HA C CA CB H RESID 575 (D): 0.709 ----- ----- -0.629 0.225 -0.289 RESID 576 (P): ----- -0.160 -0.127 0.750 -0.572 ----- RESID 577 (E): -2.221 0.022 -0.024 -0.212 0.493 -0.201 RESID 578 (F): 1.410 0.150 -0.785 -0.437 0.329 0.325 RESID 579 (I): -0.977 -0.184 -0.269 0.485 1.212 -0.522 RESID 580 (G): -3.500 ----- -0.757 0.798 ----- -0.431 RESID 581 (I): -2.263 -0.193 0.282 0.922 1.298 -0.184 RESID 582 (D): -3.684 -0.144 -0.194 1.203 -0.541 0.020 RESID 583 (M): 0.969 0.115 0.817 -1.004 0.228 -0.047 RESID 584 (I): -1.149 -0.147 0.876 -0.017 -0.409 -0.072 RESID 585 (D): -3.247 -0.340 -0.177 0.823 -0.220 -0.249 RESID 586 (N): 0.844 0.219 -1.035 -1.931 0.944 -0.426 RESID 587 (D): 1.855 0.193 -1.178 -1.559 1.389 -0.092 RESID 588 (Q): 1.424 0.146 -0.785 -0.408 0.490 0.255 RESID 589 (G): 2.178 ----- 0.163 -0.104 ----- 0.498 RESID 590 (S): 1.489 -0.347 0.527 1.266 -0.690 0.337 RESID 591 (S): -0.015 -0.228 1.021 -0.215 0.090 -0.200 RESID 592 (S): 1.424 ----- ----- 0.073 -0.125 0.132 RESID 593 (P): ----- -0.253 -0.442 0.644 -0.680 ----- RESID 594 (S): -3.884 0.134 -1.157 -1.639 0.591 -0.328 RESID 595 (N): 0.409 0.190 -2.076 -2.001 0.832 0.162 RESID 596 (D): 2.152 0.090 -1.153 -1.606 0.802 0.243 RESID 597 (E): 2.418 0.010 -1.294 -0.556 0.848 0.722 RESID 598 (A): 1.585 ----- -0.967 -1.102 0.603 0.537 RESID 599 (A): 1.463 0.190 -0.714 -1.206 0.615 0.310 RESID 600 (M): -0.313 0.217 -1.179 -2.277 -0.071 0.424 RESID 601 (A): 2.888 0.116 -0.347 -1.169 0.882 0.252 RESID 602 (V): 0.584 0.194 -1.107 -2.739 0.678 0.467 RESID 603 (I): 5.010 0.331 -0.399 -1.617 0.499 0.416 RESID 604 (M): 4.058 0.167 1.012 -0.966 -1.131 0.780 RESID 605 (S): 4.431 -0.249 1.214 1.440 -0.561 0.621 RESID 606 (L): 3.639 -0.343 2.146 0.968 -0.474 -0.274 RESID 607 (L): -0.747 -0.124 1.630 0.981 -0.488 0.538 RESID 608 (E): -5.941 -0.150 0.102 0.944 1.239 -0.681 RESID 609 (A): -4.059 0.241 -0.169 -2.080 0.065 0.115 RESID 610 (D): 1.594 0.149 -1.052 -1.489 0.757 -0.070 RESID 611 (A): 4.740 ----- -0.059 0.016 -0.035 0.814 RESID 612 (G): 1.831 ----- 0.094 0.646 ----- 0.715 RESID 613 (L): 0.084 0.199 0.380 0.187 0.205 0.371 RESID 614 (G): 1.160 ----- -0.159 0.510 ----- -0.215 RESID 615 (G): -1.966 ----- ----- 0.613 ----- 0.351 RESID 616 (P): ----- -0.002 1.134 0.285 -0.068 ----- RESID 617 (V): 0.876 -0.190 0.222 0.575 -0.021 0.253 RESID 618 (D): -1.810 0.031 -0.028 -0.228 0.031 -0.168 RESID 619 (F): 1.642 0.050 -0.952 0.014 -0.385 0.054 RESID 620 (S): -1.859 -0.129 -1.153 0.271 0.207 -0.158 RESID 621 (D): -5.660 0.124 -1.126 -0.520 0.715 -0.473 RESID 622 (L): 1.891 0.347 ----- -1.690 0.446 -0.143 RESID 623 (P): ----- -0.116 0.376 -0.644 -0.531 ----- RESID 624 (W): -2.982 0.188 ----- -1.165 -0.464 -0.480 RESID 625 (P): ----- -0.228 0.455 0.082 1.203 ----- DATA CS_STAT_INFO N RMS: 2.654 ppm Count: 47 Average Difference: -0.114 +/- 2.680 ppm DATA CS_STAT_INFO HA RMS: 0.213 ppm Count: 51 Average Difference: -0.038 +/- 0.212 ppm DATA CS_STAT_INFO C RMS: 0.884 ppm Count: 47 Average Difference: 0.178 +/- 0.875 ppm DATA CS_STAT_INFO CA RMS: 1.095 ppm Count: 52 Average Difference: 0.314 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 0.670 ppm Count: 47 Average Difference: -0.202 +/- 0.646 ppm DATA CS_STAT_INFO HN RMS: 0.391 ppm Count: 47 Average Difference: -0.091 +/- 0.385 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 122.443 -4.493 RESID 574 (M): HA 4.485 4.485 4.570 -0.085 RESID 574 (M): C 175.669 175.669 175.531 0.138 RESID 574 (M): CA 54.944 54.944 55.225 -0.281 RESID 574 (M): CB 32.476 32.476 33.012 -0.536 RESID 574 (M): H 8.461 8.461 8.115 0.346 RESID 575 (D): N 122.898 122.898 127.830 -4.932 RESID 575 (D): CA 52.807 52.807 52.961 -0.154 RESID 575 (D): CB 40.926 40.926 41.194 -0.268 RESID 575 (D): H 8.101 8.101 8.537 -0.436 RESID 576 (P): HA 4.344 4.344 4.561 -0.217 RESID 576 (P): C 177.044 177.044 176.572 0.472 RESID 576 (P): CA 63.623 63.623 63.167 0.456 RESID 576 (P): CB 32.082 32.082 31.190 0.892 RESID 577 (E): N 119.542 119.542 121.631 -2.089 RESID 577 (E): HA 4.122 4.122 4.080 0.042 RESID 577 (E): C 176.229 176.229 176.645 -0.416 RESID 577 (E): CA 56.941 56.941 57.404 -0.463 RESID 577 (E): CB 30.073 30.073 29.498 0.575 RESID 577 (E): H 8.524 8.524 8.194 0.330 RESID 578 (F): N 120.435 120.435 118.957 1.478 RESID 578 (F): HA 4.605 4.605 4.456 0.149 RESID 578 (F): C 175.385 175.385 176.639 -1.254 RESID 578 (F): CA 57.624 57.624 57.207 0.417 RESID 578 (F): CB 39.740 39.740 39.810 -0.070 RESID 578 (F): H 8.076 8.076 7.599 0.477 RESID 579 (I): N 123.348 123.348 119.578 3.770 RESID 579 (I): HA 4.089 4.089 4.252 -0.163 RESID 579 (I): C 176.118 176.118 176.486 -0.368 RESID 579 (I): CA 61.181 61.181 61.025 0.156 RESID 579 (I): CB 38.751 38.751 36.036 2.715 RESID 579 (I): H 7.917 7.917 8.436 -0.519 RESID 580 (G): N 112.431 112.431 114.108 -1.677 RESID 580 (G): C 173.918 173.918 175.185 -1.267 RESID 580 (G): CA 45.395 45.395 43.993 1.402 RESID 580 (G): H 8.051 8.051 8.214 -0.163 RESID 581 (I): N 119.415 119.415 117.143 2.272 RESID 581 (I): HA 4.176 4.176 4.091 0.085 RESID 581 (I): C 175.785 175.785 174.550 1.235 RESID 581 (I): CA 61.159 61.159 60.995 0.164 RESID 581 (I): CB 39.139 39.139 36.286 2.853 RESID 581 (I): H 7.925 7.925 8.202 -0.277 RESID 582 (D): N 123.440 123.440 125.932 -2.492 RESID 582 (D): HA 4.565 4.565 4.765 -0.200 RESID 582 (D): C 175.891 175.891 175.517 0.374 RESID 582 (D): CA 54.394 54.394 53.853 0.541 RESID 582 (D): CB 41.070 41.070 41.312 -0.242 RESID 582 (D): H 8.428 8.428 8.191 0.237 RESID 583 (M): N 120.813 120.813 122.407 -1.594 RESID 583 (M): HA 4.458 4.458 4.581 -0.123 RESID 583 (M): C 175.962 175.962 176.418 -0.456 RESID 583 (M): CA 55.401 55.401 54.873 0.528 RESID 583 (M): CB 32.942 32.942 33.254 -0.312 RESID 583 (M): H 8.207 8.207 8.605 -0.398 RESID 584 (I): N 122.088 122.088 124.808 -2.720 RESID 584 (I): HA 4.113 4.113 4.282 -0.169 RESID 584 (I): C 175.758 175.758 175.101 0.657 RESID 584 (I): CA 61.193 61.193 60.836 0.357 RESID 584 (I): CB 38.815 38.815 39.812 -0.997 RESID 584 (I): H 8.090 8.090 8.310 -0.220 RESID 585 (D): N 124.211 124.211 126.974 -2.763 RESID 585 (D): HA 4.603 4.603 4.698 -0.095 RESID 585 (D): C 175.880 175.880 176.293 -0.413 RESID 585 (D): CA 54.213 54.213 52.760 1.453 RESID 585 (D): CB 41.175 41.175 40.831 0.344 RESID 585 (D): H 8.395 8.395 8.633 -0.238 RESID 586 (N): N 119.932 119.932 121.663 -1.731 RESID 586 (N): HA 4.681 4.681 4.389 0.292 RESID 586 (N): C 175.085 175.085 176.720 -1.635 RESID 586 (N): CA 53.488 53.488 54.884 -1.396 RESID 586 (N): CB 39.212 39.212 39.248 -0.035 RESID 586 (N): H 8.362 8.362 8.774 -0.412 RESID 587 (D): N 120.991 120.991 120.147 0.844 RESID 587 (D): HA 4.584 4.584 4.360 0.224 RESID 587 (D): C 176.594 176.594 177.166 -0.572 RESID 587 (D): CA 54.770 54.770 56.375 -1.605 RESID 587 (D): CB 41.113 41.113 40.794 0.319 RESID 587 (D): H 8.417 8.417 8.492 -0.075 RESID 588 (Q): N 120.536 120.536 116.991 3.545 RESID 588 (Q): HA 4.276 4.276 4.131 0.145 RESID 588 (Q): C 176.825 176.825 177.277 -0.452 RESID 588 (Q): CA 56.197 56.197 56.033 0.164 RESID 588 (Q): CB 29.189 29.189 28.521 0.668 RESID 588 (Q): H 8.351 8.351 7.548 0.803 RESID 589 (G): N 109.481 109.481 107.909 1.572 RESID 589 (G): C 174.353 174.353 174.042 0.311 RESID 589 (G): CA 45.495 45.495 44.610 0.885 RESID 589 (G): H 8.440 8.440 7.725 0.715 RESID 590 (S): N 115.518 115.518 115.050 0.468 RESID 590 (S): HA 4.493 4.493 4.372 0.121 RESID 590 (S): C 174.643 174.643 175.367 -0.724 RESID 590 (S): CA 58.215 58.215 58.329 -0.114 RESID 590 (S): CB 63.883 63.883 64.558 -0.675 RESID 590 (S): H 8.187 8.187 7.665 0.522 RESID 591 (S): N 117.781 117.781 120.684 -2.903 RESID 591 (S): HA 4.518 4.518 4.448 0.070 RESID 591 (S): C 174.128 174.128 174.964 -0.836 RESID 591 (S): CA 58.151 58.151 58.591 -0.440 RESID 591 (S): CB 63.838 63.838 62.536 1.302 RESID 591 (S): H 8.362 8.362 8.493 -0.131 RESID 592 (S): N 118.898 118.898 124.467 -5.569 RESID 592 (S): CA 56.483 56.483 57.409 -0.926 RESID 592 (S): CB 63.507 63.507 62.860 0.647 RESID 592 (S): H 8.336 8.336 8.078 0.259 RESID 593 (P): HA 4.459 4.459 4.525 -0.066 RESID 593 (P): C 177.037 177.037 176.875 0.162 RESID 593 (P): CA 63.337 63.337 63.743 -0.406 RESID 593 (P): CB 32.146 32.146 31.999 0.147 RESID 594 (S): N 116.126 116.126 116.067 0.059 RESID 594 (S): HA 4.405 4.405 4.552 -0.147 RESID 594 (S): C 174.478 174.478 175.178 -0.700 RESID 594 (S): CA 58.283 58.283 58.592 -0.309 RESID 594 (S): CB 63.781 63.781 63.718 0.063 RESID 594 (S): H 8.436 8.436 8.453 -0.017 RESID 595 (N): N 120.920 120.920 120.987 -0.067 RESID 595 (N): HA 4.711 4.711 4.530 0.181 RESID 595 (N): C 175.089 175.089 176.757 -1.668 RESID 595 (N): CA 53.483 53.483 55.910 -2.427 RESID 595 (N): CB 39.060 39.060 38.653 0.407 RESID 595 (N): H 8.460 8.460 8.582 -0.122 RESID 596 (D): N 121.047 121.047 117.903 3.144 RESID 596 (D): HA 4.562 4.562 4.464 0.098 RESID 596 (D): C 176.666 176.666 178.277 -1.611 RESID 596 (D): CA 54.776 54.776 57.147 -2.371 RESID 596 (D): CB 41.079 41.079 40.025 1.054 RESID 596 (D): H 8.304 8.304 8.675 -0.371 RESID 597 (E): N 121.766 121.766 120.350 1.416 RESID 597 (E): HA 4.108 4.108 4.052 0.056 RESID 597 (E): C 177.474 177.474 178.044 -0.570 RESID 597 (E): CA 57.983 57.983 59.165 -1.182 RESID 597 (E): CB 29.907 29.907 29.475 0.432 RESID 597 (E): H 8.386 8.386 8.323 0.063 RESID 598 (A): N 123.873 123.873 121.720 2.153 RESID 598 (A): C 178.598 178.598 178.760 -0.162 RESID 598 (A): CA 53.540 53.540 54.599 -1.059 RESID 598 (A): CB 18.651 18.651 18.251 0.400 RESID 598 (A): H 8.238 8.238 7.742 0.496 RESID 599 (A): N 122.041 122.041 120.272 1.769 RESID 599 (A): HA 4.225 4.225 4.079 0.146 RESID 599 (A): C 178.877 178.877 179.823 -0.946 RESID 599 (A): CA 53.382 53.382 54.451 -1.069 RESID 599 (A): CB 18.779 18.779 18.673 0.106 RESID 599 (A): H 8.017 8.017 7.505 0.512 RESID 600 (M): N 118.403 118.403 119.041 -0.638 RESID 600 (M): HA 4.386 4.386 4.176 0.210 RESID 600 (M): C 176.628 176.628 177.788 -1.160 RESID 600 (M): CA 56.058 56.058 58.312 -2.254 RESID 600 (M): CB 32.504 32.504 32.743 -0.239 RESID 600 (M): H 8.096 8.096 7.652 0.444 RESID 601 (A): N 123.911 123.911 121.132 2.779 RESID 601 (A): HA 4.228 4.228 4.100 0.128 RESID 601 (A): C 178.582 178.582 178.736 -0.154 RESID 601 (A): CA 53.415 53.415 54.309 -0.894 RESID 601 (A): CB 18.732 18.732 17.561 1.171 RESID 601 (A): H 8.049 8.049 7.824 0.225 RESID 602 (V): N 119.320 119.320 118.231 1.089 RESID 602 (V): HA 3.938 3.938 3.758 0.180 RESID 602 (V): C 176.902 176.902 176.439 0.463 RESID 602 (V): CA 63.561 63.561 64.880 -1.319 RESID 602 (V): CB 32.473 32.473 31.944 0.529 RESID 602 (V): H 7.844 7.844 7.163 0.681 RESID 603 (I): N 123.836 123.836 117.562 6.274 RESID 603 (I): HA 3.994 3.994 3.695 0.299 RESID 603 (I): C 177.039 177.039 178.282 -1.243 RESID 603 (I): CA 62.259 62.259 64.231 -1.972 RESID 603 (I): CB 38.292 38.292 38.059 0.233 RESID 603 (I): H 8.003 8.003 7.809 0.194 RESID 604 (M): N 122.698 122.698 118.242 4.456 RESID 604 (M): HA 4.412 4.412 4.175 0.237 RESID 604 (M): C 176.884 176.884 176.681 0.203 RESID 604 (M): CA 56.136 56.136 58.208 -2.072 RESID 604 (M): CB 32.466 32.466 33.005 -0.539 RESID 604 (M): H 8.414 8.414 7.353 1.061 RESID 605 (S): N 116.666 116.666 114.507 2.159 RESID 605 (S): HA 4.376 4.376 4.594 -0.218 RESID 605 (S): C 174.920 174.920 173.488 1.432 RESID 605 (S): CA 59.160 59.160 58.157 1.003 RESID 605 (S): CB 63.539 63.539 63.755 -0.216 RESID 605 (S): H 8.175 8.175 7.670 0.505 RESID 606 (L): N 123.877 123.877 123.639 0.238 RESID 606 (L): HA 4.329 4.329 4.637 -0.308 RESID 606 (L): C 177.666 177.666 176.114 1.552 RESID 606 (L): CA 55.735 55.735 54.483 1.252 RESID 606 (L): CB 42.208 42.208 43.053 -0.845 RESID 606 (L): H 8.098 8.098 8.353 -0.255 RESID 607 (L): N 121.714 121.714 122.457 -0.743 RESID 607 (L): HA 4.311 4.311 4.232 0.079 RESID 607 (L): C 177.811 177.811 177.286 0.525 RESID 607 (L): CA 55.664 55.664 55.773 -0.109 RESID 607 (L): CB 42.312 42.312 42.335 -0.023 RESID 607 (L): H 8.015 8.015 7.400 0.615 RESID 608 (E): N 121.023 121.023 123.374 -2.351 RESID 608 (E): HA 4.204 4.204 4.487 -0.283 RESID 608 (E): C 176.604 176.604 177.157 -0.553 RESID 608 (E): CA 56.781 56.781 55.461 1.320 RESID 608 (E): CB 30.050 30.050 29.660 0.390 RESID 608 (E): H 8.195 8.195 8.723 -0.528 RESID 609 (A): N 124.285 124.285 129.216 -4.931 RESID 609 (A): HA 4.223 4.223 4.109 0.114 RESID 609 (A): C 177.700 177.700 178.940 -1.240 RESID 609 (A): CA 52.977 52.977 54.236 -1.258 RESID 609 (A): CB 19.185 19.185 18.777 0.408 RESID 609 (A): H 8.156 8.156 8.887 -0.731 RESID 610 (D): N 119.248 119.248 119.594 -0.346 RESID 610 (D): HA 4.549 4.549 4.382 0.167 RESID 610 (D): C 176.353 176.353 177.452 -1.099 RESID 610 (D): CA 54.344 54.344 55.796 -1.452 RESID 610 (D): CB 41.237 41.237 40.567 0.670 RESID 610 (D): H 8.215 8.215 8.329 -0.114 RESID 611 (A): N 124.813 124.813 120.240 4.573 RESID 611 (A): C 178.431 178.431 178.320 0.111 RESID 611 (A): CA 53.032 53.032 53.025 0.007 RESID 611 (A): CB 19.186 19.186 19.015 0.171 RESID 611 (A): H 8.211 8.211 7.657 0.554 RESID 612 (G): N 107.402 107.402 106.853 0.549 RESID 612 (G): C 174.554 174.554 174.339 0.215 RESID 612 (G): CA 45.512 45.512 44.648 0.864 RESID 612 (G): H 8.417 8.417 7.697 0.720 RESID 613 (L): N 121.201 121.201 119.626 1.575 RESID 613 (L): HA 4.294 4.294 4.140 0.154 RESID 613 (L): C 178.034 178.034 178.217 -0.183 RESID 613 (L): CA 55.410 55.410 56.032 -0.622 RESID 613 (L): CB 42.337 42.337 41.920 0.417 RESID 613 (L): H 8.032 8.032 7.887 0.145 RESID 614 (G): N 109.395 109.395 109.654 -0.259 RESID 614 (G): C 174.274 174.274 174.241 0.033 RESID 614 (G): CA 45.088 45.088 44.785 0.304 RESID 614 (G): H 8.438 8.438 8.896 -0.458 RESID 615 (G): N 108.795 108.795 108.410 0.385 RESID 615 (G): CA 44.453 44.453 44.090 0.363 RESID 615 (G): H 8.048 8.048 7.646 0.402 RESID 616 (P): HA 4.416 4.416 4.307 0.109 RESID 616 (P): C 177.062 177.062 176.679 0.383 RESID 616 (P): CA 63.037 63.037 63.440 -0.403 RESID 616 (P): CB 32.164 32.164 31.933 0.231 RESID 617 (V): N 119.919 119.919 117.203 2.716 RESID 617 (V): HA 4.041 4.041 3.975 0.066 RESID 617 (V): C 175.491 175.491 175.117 0.374 RESID 617 (V): CA 62.085 62.085 61.647 0.438 RESID 617 (V): CB 32.975 32.975 32.320 0.655 RESID 617 (V): H 8.207 8.207 7.465 0.742 RESID 618 (D): N 123.606 123.606 124.458 -0.852 RESID 618 (D): HA 4.546 4.546 4.530 0.016 RESID 618 (D): C 175.875 175.875 176.108 -0.233 RESID 618 (D): CA 53.977 53.977 53.088 0.889 RESID 618 (D): CB 41.472 41.472 41.898 -0.426 RESID 618 (D): H 8.264 8.264 8.176 0.088 RESID 619 (F): N 121.642 121.642 121.428 0.214 RESID 619 (F): HA 4.578 4.578 4.692 -0.114 RESID 619 (F): C 175.905 175.905 175.501 0.404 RESID 619 (F): CA 57.977 57.977 57.730 0.247 RESID 619 (F): CB 39.363 39.363 38.389 0.974 RESID 619 (F): H 8.263 8.263 8.542 -0.279 RESID 620 (S): N 117.019 117.019 116.592 0.427 RESID 620 (S): HA 4.325 4.325 4.629 -0.304 RESID 620 (S): C 173.926 173.926 172.679 1.247 RESID 620 (S): CA 58.935 58.935 57.463 1.472 RESID 620 (S): CB 63.804 63.804 65.897 -2.093 RESID 620 (S): H 8.274 8.274 7.980 0.294 RESID 621 (D): N 121.939 121.939 121.839 0.100 RESID 621 (D): HA 4.596 4.596 4.617 -0.021 RESID 621 (D): C 175.540 175.540 176.062 -0.522 RESID 621 (D): CA 54.099 54.099 53.925 0.174 RESID 621 (D): CB 41.098 41.098 41.112 -0.014 RESID 621 (D): H 8.218 8.218 8.371 -0.153 RESID 622 (L): N 122.946 122.946 122.136 0.810 RESID 622 (L): HA 4.513 4.513 4.372 0.141 RESID 622 (L): CA 52.999 52.999 53.603 -0.604 RESID 622 (L): CB 41.847 41.847 41.716 0.131 RESID 622 (L): H 7.900 7.900 8.262 -0.362 RESID 623 (P): HA 4.335 4.335 4.395 -0.060 RESID 623 (P): C 176.233 176.233 176.138 0.095 RESID 623 (P): CA 62.969 62.969 63.956 -0.987 RESID 623 (P): CB 31.645 31.645 32.210 -0.565 RESID 624 (W): N 122.332 122.332 121.155 1.177 RESID 624 (W): HA 4.903 4.903 4.858 0.045 RESID 624 (W): CA 54.676 54.676 55.505 -0.829 RESID 624 (W): CB 29.101 29.101 30.984 -1.883 RESID 624 (W): H 7.967 7.967 7.749 0.218 RESID 625 (P): HA 4.400 4.400 4.647 -0.247 RESID 625 (P): C 175.842 175.842 176.452 -0.610 RESID 625 (P): CA 63.221 63.221 63.265 -0.044 RESID 625 (P): CB 31.812 31.812 32.884 -1.072 N HA C CA CB H RESID 575 (D): -4.932 ----- ----- -0.154 -0.268 -0.436 RESID 576 (P): ----- -0.217 0.472 0.456 0.892 ----- RESID 577 (E): -2.089 0.042 -0.416 -0.463 0.575 0.330 RESID 578 (F): 1.478 0.149 -1.254 0.417 -0.070 0.477 RESID 579 (I): 3.770 -0.163 -0.368 0.156 2.715 -0.519 RESID 580 (G): -1.677 ----- -1.267 1.402 ----- -0.163 RESID 581 (I): 2.272 0.085 1.235 0.164 2.853 -0.277 RESID 582 (D): -2.492 -0.200 0.374 0.541 -0.242 0.237 RESID 583 (M): -1.594 -0.123 -0.456 0.528 -0.312 -0.398 RESID 584 (I): -2.720 -0.169 0.657 0.357 -0.997 -0.220 RESID 585 (D): -2.763 -0.095 -0.413 1.453 0.344 -0.238 RESID 586 (N): -1.731 0.292 -1.635 -1.396 -0.035 -0.412 RESID 587 (D): 0.844 0.224 -0.572 -1.605 0.319 -0.075 RESID 588 (Q): 3.545 0.145 -0.452 0.164 0.668 0.803 RESID 589 (G): 1.572 ----- 0.311 0.885 ----- 0.715 RESID 590 (S): 0.468 0.121 -0.724 -0.114 -0.675 0.522 RESID 591 (S): -2.903 0.070 -0.836 -0.440 1.302 -0.131 RESID 592 (S): -5.569 ----- ----- -0.926 0.647 0.259 RESID 593 (P): ----- -0.066 0.162 -0.406 0.147 ----- RESID 594 (S): 0.059 -0.147 -0.700 -0.309 0.063 -0.017 RESID 595 (N): -0.067 0.181 -1.668 -2.427 0.407 -0.122 RESID 596 (D): 3.144 0.098 -1.611 -2.371 1.054 -0.371 RESID 597 (E): 1.416 0.056 -0.570 -1.182 0.432 0.063 RESID 598 (A): 2.153 ----- -0.162 -1.059 0.400 0.496 RESID 599 (A): 1.769 0.146 -0.946 -1.069 0.106 0.512 RESID 600 (M): -0.638 0.210 -1.160 -2.254 -0.239 0.444 RESID 601 (A): 2.779 0.128 -0.154 -0.894 1.171 0.225 RESID 602 (V): 1.089 0.180 0.463 -1.319 0.529 0.681 RESID 603 (I): 6.274 0.299 -1.243 -1.972 0.233 0.194 RESID 604 (M): 4.456 0.237 0.203 -2.072 -0.539 1.061 RESID 605 (S): 2.159 -0.218 1.432 1.003 -0.216 0.505 RESID 606 (L): 0.238 -0.308 1.552 1.252 -0.845 -0.255 RESID 607 (L): -0.743 0.079 0.525 -0.109 -0.023 0.615 RESID 608 (E): -2.351 -0.283 -0.553 1.320 0.390 -0.528 RESID 609 (A): -4.931 0.114 -1.240 -1.258 0.408 -0.731 RESID 610 (D): -0.346 0.167 -1.099 -1.452 0.670 -0.114 RESID 611 (A): 4.573 ----- 0.111 0.007 0.171 0.554 RESID 612 (G): 0.549 ----- 0.215 0.864 ----- 0.720 RESID 613 (L): 1.575 0.154 -0.183 -0.622 0.417 0.145 RESID 614 (G): -0.259 ----- 0.033 0.304 ----- -0.458 RESID 615 (G): 0.385 ----- ----- 0.363 ----- 0.402 RESID 616 (P): ----- 0.109 0.383 -0.403 0.231 ----- RESID 617 (V): 2.716 0.066 0.374 0.438 0.655 0.742 RESID 618 (D): -0.852 0.016 -0.233 0.889 -0.426 0.088 RESID 619 (F): 0.214 -0.114 0.404 0.247 0.974 -0.279 RESID 620 (S): 0.427 -0.304 1.247 1.472 -2.093 0.294 RESID 621 (D): 0.100 -0.021 -0.522 0.174 -0.014 -0.153 RESID 622 (L): 0.810 0.141 ----- -0.604 0.131 -0.362 RESID 623 (P): ----- -0.060 0.095 -0.987 -0.565 ----- RESID 624 (W): 1.177 0.045 ----- -0.829 -1.883 0.218 RESID 625 (P): ----- -0.247 -0.610 -0.044 -1.072 ----- DATA CS_STAT_INFO N RMS: 2.581 ppm Count: 47 Average Difference: -0.189 +/- 2.602 ppm DATA CS_STAT_INFO HA RMS: 0.179 ppm Count: 51 Average Difference: -0.042 +/- 0.176 ppm DATA CS_STAT_INFO C RMS: 0.820 ppm Count: 47 Average Difference: 0.227 +/- 0.797 ppm DATA CS_STAT_INFO CA RMS: 1.056 ppm Count: 52 Average Difference: 0.272 +/- 1.030 ppm DATA CS_STAT_INFO CB RMS: 0.897 ppm Count: 47 Average Difference: -0.167 +/- 0.891 ppm DATA CS_STAT_INFO HN RMS: 0.443 ppm Count: 47 Average Difference: -0.115 +/- 0.433 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 121.137 -3.187 RESID 574 (M): HA 4.485 4.485 4.547 -0.062 RESID 574 (M): C 175.669 175.669 175.786 -0.117 RESID 574 (M): CA 54.944 54.944 55.506 -0.562 RESID 574 (M): CB 32.476 32.476 33.073 -0.597 RESID 574 (M): H 8.461 8.461 7.944 0.517 RESID 575 (D): N 122.898 122.898 121.645 1.253 RESID 575 (D): CA 52.807 52.807 52.730 0.077 RESID 575 (D): CB 40.926 40.926 41.447 -0.521 RESID 575 (D): H 8.101 8.101 8.600 -0.499 RESID 576 (P): HA 4.344 4.344 4.572 -0.228 RESID 576 (P): C 177.044 177.044 176.230 0.814 RESID 576 (P): CA 63.623 63.623 62.958 0.665 RESID 576 (P): CB 32.082 32.082 31.416 0.666 RESID 577 (E): N 119.542 119.542 122.532 -2.990 RESID 577 (E): HA 4.122 4.122 4.319 -0.197 RESID 577 (E): C 176.229 176.229 176.414 -0.185 RESID 577 (E): CA 56.941 56.941 56.510 0.432 RESID 577 (E): CB 30.073 30.073 29.745 0.328 RESID 577 (E): H 8.524 8.524 8.231 0.293 RESID 578 (F): N 120.435 120.435 120.760 -0.325 RESID 578 (F): HA 4.605 4.605 4.436 0.169 RESID 578 (F): C 175.385 175.385 175.141 0.244 RESID 578 (F): CA 57.624 57.624 58.368 -0.744 RESID 578 (F): CB 39.740 39.740 39.004 0.736 RESID 578 (F): H 8.076 8.076 7.826 0.250 RESID 579 (I): N 123.348 123.348 128.882 -5.534 RESID 579 (I): HA 4.089 4.089 4.243 -0.154 RESID 579 (I): C 176.118 176.118 174.280 1.838 RESID 579 (I): CA 61.181 61.181 60.719 0.462 RESID 579 (I): CB 38.751 38.751 38.279 0.472 RESID 579 (I): H 7.917 7.917 7.810 0.107 RESID 580 (G): N 112.431 112.431 116.888 -4.457 RESID 580 (G): C 173.918 173.918 173.572 0.346 RESID 580 (G): CA 45.395 45.395 44.737 0.658 RESID 580 (G): H 8.051 8.051 8.297 -0.246 RESID 581 (I): N 119.415 119.415 123.380 -3.965 RESID 581 (I): HA 4.176 4.176 4.210 -0.034 RESID 581 (I): C 175.785 175.785 175.653 0.132 RESID 581 (I): CA 61.159 61.159 60.518 0.641 RESID 581 (I): CB 39.139 39.139 40.500 -1.361 RESID 581 (I): H 7.925 7.925 8.045 -0.120 RESID 582 (D): N 123.440 123.440 129.230 -5.790 RESID 582 (D): HA 4.565 4.565 4.549 0.016 RESID 582 (D): C 175.891 175.891 174.951 0.940 RESID 582 (D): CA 54.394 54.394 55.188 -0.794 RESID 582 (D): CB 41.070 41.070 40.196 0.874 RESID 582 (D): H 8.428 8.428 8.586 -0.158 RESID 583 (M): N 120.813 120.813 120.775 0.038 RESID 583 (M): HA 4.458 4.458 4.679 -0.221 RESID 583 (M): C 175.962 175.962 175.650 0.312 RESID 583 (M): CA 55.401 55.401 53.989 1.412 RESID 583 (M): CB 32.942 32.942 36.265 -3.323 RESID 583 (M): H 8.207 8.207 8.094 0.113 RESID 584 (I): N 122.088 122.088 123.059 -0.971 RESID 584 (I): HA 4.113 4.113 4.220 -0.107 RESID 584 (I): C 175.758 175.758 174.911 0.847 RESID 584 (I): CA 61.193 61.193 61.171 0.022 RESID 584 (I): CB 38.815 38.815 38.474 0.341 RESID 584 (I): H 8.090 8.090 8.417 -0.327 RESID 585 (D): N 124.211 124.211 128.505 -4.294 RESID 585 (D): HA 4.603 4.603 4.858 -0.255 RESID 585 (D): C 175.880 175.880 176.015 -0.135 RESID 585 (D): CA 54.213 54.213 53.503 0.710 RESID 585 (D): CB 41.175 41.175 42.953 -1.778 RESID 585 (D): H 8.395 8.395 8.595 -0.200 RESID 586 (N): N 119.932 119.932 121.272 -1.340 RESID 586 (N): HA 4.681 4.681 4.440 0.241 RESID 586 (N): C 175.085 175.085 176.012 -0.927 RESID 586 (N): CA 53.488 53.488 55.006 -1.518 RESID 586 (N): CB 39.212 39.212 38.548 0.664 RESID 586 (N): H 8.362 8.362 8.757 -0.395 RESID 587 (D): N 120.991 120.991 118.468 2.523 RESID 587 (D): HA 4.584 4.584 4.455 0.129 RESID 587 (D): C 176.594 176.594 177.918 -1.324 RESID 587 (D): CA 54.770 54.770 56.227 -1.457 RESID 587 (D): CB 41.113 41.113 40.244 0.869 RESID 587 (D): H 8.417 8.417 8.610 -0.193 RESID 588 (Q): N 120.536 120.536 117.727 2.809 RESID 588 (Q): HA 4.276 4.276 4.159 0.117 RESID 588 (Q): C 176.825 176.825 177.407 -0.582 RESID 588 (Q): CA 56.197 56.197 56.694 -0.497 RESID 588 (Q): CB 29.189 29.189 29.528 -0.339 RESID 588 (Q): H 8.351 8.351 7.668 0.683 RESID 589 (G): N 109.481 109.481 108.275 1.206 RESID 589 (G): C 174.353 174.353 174.350 0.003 RESID 589 (G): CA 45.495 45.495 45.109 0.386 RESID 589 (G): H 8.440 8.440 7.814 0.626 RESID 590 (S): N 115.518 115.518 115.200 0.318 RESID 590 (S): HA 4.493 4.493 4.342 0.151 RESID 590 (S): C 174.643 174.643 175.394 -0.751 RESID 590 (S): CA 58.215 58.215 57.851 0.364 RESID 590 (S): CB 63.883 63.883 64.067 -0.184 RESID 590 (S): H 8.187 8.187 8.169 0.018 RESID 591 (S): N 117.781 117.781 120.720 -2.939 RESID 591 (S): HA 4.518 4.518 4.346 0.172 RESID 591 (S): C 174.128 174.128 174.365 -0.237 RESID 591 (S): CA 58.151 58.151 58.945 -0.794 RESID 591 (S): CB 63.838 63.838 62.945 0.893 RESID 591 (S): H 8.362 8.362 8.547 -0.185 RESID 592 (S): N 118.898 118.898 122.352 -3.454 RESID 592 (S): CA 56.483 56.483 56.031 0.452 RESID 592 (S): CB 63.507 63.507 63.260 0.247 RESID 592 (S): H 8.336 8.336 8.104 0.232 RESID 593 (P): HA 4.459 4.459 4.554 -0.095 RESID 593 (P): C 177.037 177.037 176.819 0.218 RESID 593 (P): CA 63.337 63.337 62.867 0.470 RESID 593 (P): CB 32.146 32.146 32.095 0.051 RESID 594 (S): N 116.126 116.126 119.891 -3.765 RESID 594 (S): HA 4.405 4.405 4.101 0.304 RESID 594 (S): C 174.478 174.478 175.796 -1.318 RESID 594 (S): CA 58.283 58.283 61.032 -2.749 RESID 594 (S): CB 63.781 63.781 63.094 0.687 RESID 594 (S): H 8.436 8.436 8.842 -0.406 RESID 595 (N): N 120.920 120.920 117.621 3.299 RESID 595 (N): HA 4.711 4.711 4.481 0.230 RESID 595 (N): C 175.089 175.089 177.429 -2.340 RESID 595 (N): CA 53.483 53.483 55.872 -2.389 RESID 595 (N): CB 39.060 39.060 37.414 1.646 RESID 595 (N): H 8.460 8.460 8.542 -0.082 RESID 596 (D): N 121.047 121.047 120.537 0.510 RESID 596 (D): HA 4.562 4.562 4.413 0.149 RESID 596 (D): C 176.666 176.666 178.432 -1.766 RESID 596 (D): CA 54.776 54.776 56.967 -2.191 RESID 596 (D): CB 41.079 41.079 40.357 0.722 RESID 596 (D): H 8.304 8.304 7.815 0.489 RESID 597 (E): N 121.766 121.766 120.094 1.672 RESID 597 (E): HA 4.108 4.108 4.062 0.046 RESID 597 (E): C 177.474 177.474 178.799 -1.325 RESID 597 (E): CA 57.983 57.983 58.854 -0.871 RESID 597 (E): CB 29.907 29.907 29.498 0.409 RESID 597 (E): H 8.386 8.386 7.521 0.865 RESID 598 (A): N 123.873 123.873 121.676 2.197 RESID 598 (A): C 178.598 178.598 179.167 -0.569 RESID 598 (A): CA 53.540 53.540 55.233 -1.693 RESID 598 (A): CB 18.651 18.651 18.353 0.298 RESID 598 (A): H 8.238 8.238 7.952 0.286 RESID 599 (A): N 122.041 122.041 120.344 1.697 RESID 599 (A): HA 4.225 4.225 4.100 0.125 RESID 599 (A): C 178.877 178.877 180.207 -1.330 RESID 599 (A): CA 53.382 53.382 54.744 -1.362 RESID 599 (A): CB 18.779 18.779 18.341 0.438 RESID 599 (A): H 8.017 8.017 7.385 0.632 RESID 600 (M): N 118.403 118.403 118.037 0.366 RESID 600 (M): HA 4.386 4.386 4.223 0.163 RESID 600 (M): C 176.628 176.628 178.716 -2.088 RESID 600 (M): CA 56.058 56.058 56.748 -0.690 RESID 600 (M): CB 32.504 32.504 31.411 1.093 RESID 600 (M): H 8.096 8.096 7.601 0.495 RESID 601 (A): N 123.911 123.911 121.885 2.026 RESID 601 (A): HA 4.228 4.228 4.116 0.112 RESID 601 (A): C 178.582 178.582 179.698 -1.116 RESID 601 (A): CA 53.415 53.415 54.935 -1.520 RESID 601 (A): CB 18.732 18.732 17.858 0.874 RESID 601 (A): H 8.049 8.049 8.392 -0.343 RESID 602 (V): N 119.320 119.320 118.953 0.367 RESID 602 (V): HA 3.938 3.938 3.747 0.191 RESID 602 (V): C 176.902 176.902 177.695 -0.793 RESID 602 (V): CA 63.561 63.561 66.144 -2.583 RESID 602 (V): CB 32.473 32.473 31.663 0.809 RESID 602 (V): H 7.844 7.844 7.369 0.475 RESID 603 (I): N 123.836 123.836 118.863 4.973 RESID 603 (I): HA 3.994 3.994 3.721 0.273 RESID 603 (I): C 177.039 177.039 176.950 0.089 RESID 603 (I): CA 62.259 62.259 63.492 -1.233 RESID 603 (I): CB 38.292 38.292 37.622 0.670 RESID 603 (I): H 8.003 8.003 7.934 0.069 RESID 604 (M): N 122.698 122.698 118.708 3.990 RESID 604 (M): HA 4.412 4.412 4.210 0.202 RESID 604 (M): C 176.884 176.884 176.316 0.568 RESID 604 (M): CA 56.136 56.136 58.027 -1.891 RESID 604 (M): CB 32.466 32.466 33.251 -0.784 RESID 604 (M): H 8.414 8.414 7.671 0.743 RESID 605 (S): N 116.666 116.666 112.801 3.865 RESID 605 (S): HA 4.376 4.376 4.661 -0.285 RESID 605 (S): C 174.920 174.920 173.605 1.315 RESID 605 (S): CA 59.160 59.160 58.085 1.075 RESID 605 (S): CB 63.539 63.539 64.369 -0.830 RESID 605 (S): H 8.175 8.175 7.593 0.582 RESID 606 (L): N 123.877 123.877 123.792 0.085 RESID 606 (L): HA 4.329 4.329 4.514 -0.185 RESID 606 (L): C 177.666 177.666 177.097 0.569 RESID 606 (L): CA 55.735 55.735 54.616 1.119 RESID 606 (L): CB 42.208 42.208 42.592 -0.384 RESID 606 (L): H 8.098 8.098 8.450 -0.352 RESID 607 (L): N 121.714 121.714 122.269 -0.555 RESID 607 (L): HA 4.311 4.311 4.365 -0.054 RESID 607 (L): C 177.811 177.811 176.691 1.120 RESID 607 (L): CA 55.664 55.664 55.721 -0.057 RESID 607 (L): CB 42.312 42.312 42.339 -0.027 RESID 607 (L): H 8.015 8.015 7.488 0.527 RESID 608 (E): N 121.023 121.023 126.634 -5.611 RESID 608 (E): HA 4.204 4.204 4.441 -0.237 RESID 608 (E): C 176.604 176.604 176.174 0.430 RESID 608 (E): CA 56.781 56.781 56.071 0.710 RESID 608 (E): CB 30.050 30.050 32.036 -1.986 RESID 608 (E): H 8.195 8.195 8.169 0.026 RESID 609 (A): N 124.285 124.285 126.652 -2.367 RESID 609 (A): HA 4.223 4.223 4.191 0.032 RESID 609 (A): C 177.700 177.700 178.106 -0.406 RESID 609 (A): CA 52.977 52.977 53.738 -0.761 RESID 609 (A): CB 19.185 19.185 18.672 0.513 RESID 609 (A): H 8.156 8.156 8.720 -0.564 RESID 610 (D): N 119.248 119.248 119.104 0.144 RESID 610 (D): HA 4.549 4.549 4.454 0.095 RESID 610 (D): C 176.353 176.353 177.251 -0.898 RESID 610 (D): CA 54.344 54.344 55.746 -1.403 RESID 610 (D): CB 41.237 41.237 40.004 1.233 RESID 610 (D): H 8.215 8.215 8.463 -0.248 RESID 611 (A): N 124.813 124.813 120.086 4.727 RESID 611 (A): C 178.431 178.431 178.683 -0.252 RESID 611 (A): CA 53.032 53.032 53.285 -0.253 RESID 611 (A): CB 19.186 19.186 19.266 -0.080 RESID 611 (A): H 8.211 8.211 7.553 0.658 RESID 612 (G): N 107.402 107.402 105.035 2.367 RESID 612 (G): C 174.554 174.554 174.258 0.296 RESID 612 (G): CA 45.512 45.512 45.001 0.511 RESID 612 (G): H 8.417 8.417 7.833 0.584 RESID 613 (L): N 121.201 121.201 121.697 -0.496 RESID 613 (L): HA 4.294 4.294 4.332 -0.038 RESID 613 (L): C 178.034 178.034 177.996 0.038 RESID 613 (L): CA 55.410 55.410 54.846 0.564 RESID 613 (L): CB 42.337 42.337 41.751 0.586 RESID 613 (L): H 8.032 8.032 7.877 0.155 RESID 614 (G): N 109.395 109.395 110.424 -1.029 RESID 614 (G): C 174.274 174.274 174.838 -0.564 RESID 614 (G): CA 45.088 45.088 44.997 0.091 RESID 614 (G): H 8.438 8.438 8.827 -0.389 RESID 615 (G): N 108.795 108.795 109.591 -0.796 RESID 615 (G): CA 44.453 44.453 44.231 0.222 RESID 615 (G): H 8.048 8.048 7.580 0.468 RESID 616 (P): HA 4.416 4.416 4.312 0.104 RESID 616 (P): C 177.062 177.062 175.588 1.474 RESID 616 (P): CA 63.037 63.037 63.004 0.033 RESID 616 (P): CB 32.164 32.164 32.241 -0.077 RESID 617 (V): N 119.919 119.919 121.986 -2.067 RESID 617 (V): HA 4.041 4.041 4.229 -0.188 RESID 617 (V): C 175.491 175.491 175.257 0.234 RESID 617 (V): CA 62.085 62.085 61.309 0.776 RESID 617 (V): CB 32.975 32.975 34.424 -1.449 RESID 617 (V): H 8.207 8.207 7.961 0.246 RESID 618 (D): N 123.606 123.606 126.867 -3.261 RESID 618 (D): HA 4.546 4.546 4.394 0.152 RESID 618 (D): C 175.875 175.875 175.851 0.024 RESID 618 (D): CA 53.977 53.977 54.193 -0.216 RESID 618 (D): CB 41.472 41.472 41.473 -0.001 RESID 618 (D): H 8.264 8.264 8.300 -0.036 RESID 619 (F): N 121.642 121.642 120.415 1.227 RESID 619 (F): HA 4.578 4.578 4.444 0.134 RESID 619 (F): C 175.905 175.905 176.152 -0.247 RESID 619 (F): CA 57.977 57.977 57.754 0.223 RESID 619 (F): CB 39.363 39.363 39.850 -0.487 RESID 619 (F): H 8.263 8.263 7.990 0.273 RESID 620 (S): N 117.019 117.019 118.092 -1.073 RESID 620 (S): HA 4.325 4.325 4.392 -0.067 RESID 620 (S): C 173.926 173.926 174.480 -0.554 RESID 620 (S): CA 58.935 58.935 58.649 0.286 RESID 620 (S): CB 63.804 63.804 63.754 0.050 RESID 620 (S): H 8.274 8.274 8.370 -0.096 RESID 621 (D): N 121.939 121.939 126.026 -4.087 RESID 621 (D): HA 4.596 4.596 4.590 0.006 RESID 621 (D): C 175.540 175.540 176.133 -0.593 RESID 621 (D): CA 54.099 54.099 54.900 -0.801 RESID 621 (D): CB 41.098 41.098 40.850 0.248 RESID 621 (D): H 8.218 8.218 8.830 -0.612 RESID 622 (L): N 122.946 122.946 120.791 2.155 RESID 622 (L): HA 4.513 4.513 4.284 0.229 RESID 622 (L): CA 52.999 52.999 54.723 -1.724 RESID 622 (L): CB 41.847 41.847 40.626 1.221 RESID 622 (L): H 7.900 7.900 7.847 0.053 RESID 623 (P): HA 4.335 4.335 4.524 -0.189 RESID 623 (P): C 176.233 176.233 175.783 0.450 RESID 623 (P): CA 62.969 62.969 63.340 -0.371 RESID 623 (P): CB 31.645 31.645 32.295 -0.650 RESID 624 (W): N 122.332 122.332 125.186 -2.854 RESID 624 (W): HA 4.903 4.903 4.736 0.167 RESID 624 (W): CA 54.676 54.676 56.328 -1.651 RESID 624 (W): CB 29.101 29.101 30.092 -0.991 RESID 624 (W): H 7.967 7.967 8.632 -0.665 RESID 625 (P): HA 4.400 4.400 5.080 -0.680 RESID 625 (P): C 175.842 175.842 176.234 -0.392 RESID 625 (P): CA 63.221 63.221 62.890 0.331 RESID 625 (P): CB 31.812 31.812 34.072 -2.260 N HA C CA CB H RESID 575 (D): 1.253 ----- ----- 0.077 -0.521 -0.499 RESID 576 (P): ----- -0.228 0.814 0.665 0.666 ----- RESID 577 (E): -2.990 -0.197 -0.185 0.432 0.328 0.293 RESID 578 (F): -0.325 0.169 0.244 -0.744 0.736 0.250 RESID 579 (I): -5.534 -0.154 1.838 0.462 0.472 0.107 RESID 580 (G): -4.457 ----- 0.346 0.658 ----- -0.246 RESID 581 (I): -3.965 -0.034 0.132 0.641 -1.361 -0.120 RESID 582 (D): -5.790 0.016 0.940 -0.794 0.874 -0.158 RESID 583 (M): 0.038 -0.221 0.312 1.412 -3.323 0.113 RESID 584 (I): -0.971 -0.107 0.847 0.022 0.341 -0.327 RESID 585 (D): -4.294 -0.255 -0.135 0.710 -1.778 -0.200 RESID 586 (N): -1.340 0.241 -0.927 -1.518 0.664 -0.395 RESID 587 (D): 2.523 0.129 -1.324 -1.457 0.869 -0.193 RESID 588 (Q): 2.809 0.117 -0.582 -0.497 -0.339 0.683 RESID 589 (G): 1.206 ----- 0.003 0.386 ----- 0.626 RESID 590 (S): 0.318 0.151 -0.751 0.364 -0.184 0.018 RESID 591 (S): -2.939 0.172 -0.237 -0.794 0.893 -0.185 RESID 592 (S): -3.454 ----- ----- 0.452 0.247 0.232 RESID 593 (P): ----- -0.095 0.218 0.470 0.051 ----- RESID 594 (S): -3.765 0.304 -1.318 -2.749 0.687 -0.406 RESID 595 (N): 3.299 0.230 -2.340 -2.389 1.646 -0.082 RESID 596 (D): 0.510 0.149 -1.766 -2.191 0.722 0.489 RESID 597 (E): 1.672 0.046 -1.325 -0.871 0.409 0.865 RESID 598 (A): 2.197 ----- -0.569 -1.693 0.298 0.286 RESID 599 (A): 1.697 0.125 -1.330 -1.362 0.438 0.632 RESID 600 (M): 0.366 0.163 -2.088 -0.690 1.093 0.495 RESID 601 (A): 2.026 0.112 -1.116 -1.520 0.874 -0.343 RESID 602 (V): 0.367 0.191 -0.793 -2.583 0.809 0.475 RESID 603 (I): 4.973 0.273 0.089 -1.233 0.670 0.069 RESID 604 (M): 3.990 0.202 0.568 -1.891 -0.784 0.743 RESID 605 (S): 3.865 -0.285 1.315 1.075 -0.830 0.582 RESID 606 (L): 0.085 -0.185 0.569 1.119 -0.384 -0.352 RESID 607 (L): -0.555 -0.054 1.120 -0.057 -0.027 0.527 RESID 608 (E): -5.611 -0.237 0.430 0.710 -1.986 0.026 RESID 609 (A): -2.367 0.032 -0.406 -0.761 0.513 -0.564 RESID 610 (D): 0.144 0.095 -0.898 -1.403 1.233 -0.248 RESID 611 (A): 4.727 ----- -0.252 -0.253 -0.080 0.658 RESID 612 (G): 2.367 ----- 0.296 0.511 ----- 0.584 RESID 613 (L): -0.496 -0.038 0.038 0.564 0.586 0.155 RESID 614 (G): -1.029 ----- -0.564 0.091 ----- -0.389 RESID 615 (G): -0.796 ----- ----- 0.222 ----- 0.468 RESID 616 (P): ----- 0.104 1.474 0.033 -0.077 ----- RESID 617 (V): -2.067 -0.188 0.234 0.776 -1.449 0.246 RESID 618 (D): -3.261 0.152 0.024 -0.216 -0.001 -0.036 RESID 619 (F): 1.227 0.134 -0.247 0.223 -0.487 0.273 RESID 620 (S): -1.073 -0.067 -0.554 0.286 0.050 -0.096 RESID 621 (D): -4.087 0.006 -0.593 -0.801 0.248 -0.612 RESID 622 (L): 2.155 0.229 ----- -1.724 1.221 0.053 RESID 623 (P): ----- -0.189 0.450 -0.371 -0.650 ----- RESID 624 (W): -2.854 0.167 ----- -1.651 -0.991 -0.665 RESID 625 (P): ----- -0.680 -0.392 0.331 -2.260 ----- DATA CS_STAT_INFO N RMS: 2.874 ppm Count: 47 Average Difference: 0.498 +/- 2.861 ppm DATA CS_STAT_INFO HA RMS: 0.215 ppm Count: 51 Average Difference: -0.037 +/- 0.214 ppm DATA CS_STAT_INFO C RMS: 0.906 ppm Count: 47 Average Difference: 0.181 +/- 0.898 ppm DATA CS_STAT_INFO CA RMS: 1.104 ppm Count: 52 Average Difference: 0.386 +/- 1.044 ppm DATA CS_STAT_INFO CB RMS: 0.992 ppm Count: 47 Average Difference: 0.010 +/- 1.003 ppm DATA CS_STAT_INFO HN RMS: 0.416 ppm Count: 47 Average Difference: -0.093 +/- 0.409 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 123.665 -5.715 RESID 574 (M): HA 4.485 4.485 4.539 -0.054 RESID 574 (M): C 175.669 175.669 175.297 0.372 RESID 574 (M): CA 54.944 54.944 55.103 -0.159 RESID 574 (M): CB 32.476 32.476 33.241 -0.765 RESID 574 (M): H 8.461 8.461 7.915 0.546 RESID 575 (D): N 122.898 122.898 127.261 -4.363 RESID 575 (D): CA 52.807 52.807 52.460 0.347 RESID 575 (D): CB 40.926 40.926 40.802 0.124 RESID 575 (D): H 8.101 8.101 8.471 -0.370 RESID 576 (P): HA 4.344 4.344 4.340 0.004 RESID 576 (P): C 177.044 177.044 176.391 0.653 RESID 576 (P): CA 63.623 63.623 63.609 0.014 RESID 576 (P): CB 32.082 32.082 32.086 -0.003 RESID 577 (E): N 119.542 119.542 119.256 0.286 RESID 577 (E): HA 4.122 4.122 3.981 0.141 RESID 577 (E): C 176.229 176.229 175.998 0.231 RESID 577 (E): CA 56.941 56.941 57.274 -0.333 RESID 577 (E): CB 30.073 30.073 29.914 0.159 RESID 577 (E): H 8.524 8.524 8.666 -0.142 RESID 578 (F): N 120.435 120.435 117.483 2.952 RESID 578 (F): HA 4.605 4.605 4.694 -0.089 RESID 578 (F): C 175.385 175.385 175.188 0.197 RESID 578 (F): CA 57.624 57.624 56.472 1.151 RESID 578 (F): CB 39.740 39.740 41.436 -1.696 RESID 578 (F): H 8.076 8.076 7.601 0.475 RESID 579 (I): N 123.348 123.348 121.356 1.992 RESID 579 (I): HA 4.089 4.089 4.293 -0.204 RESID 579 (I): C 176.118 176.118 175.979 0.139 RESID 579 (I): CA 61.181 61.181 61.346 -0.165 RESID 579 (I): CB 38.751 38.751 36.512 2.239 RESID 579 (I): H 7.917 7.917 8.608 -0.691 RESID 580 (G): N 112.431 112.431 114.510 -2.079 RESID 580 (G): C 173.918 173.918 175.456 -1.538 RESID 580 (G): CA 45.395 45.395 43.963 1.432 RESID 580 (G): H 8.051 8.051 8.114 -0.063 RESID 581 (I): N 119.415 119.415 120.977 -1.562 RESID 581 (I): HA 4.176 4.176 4.212 -0.036 RESID 581 (I): C 175.785 175.785 175.055 0.730 RESID 581 (I): CA 61.159 61.159 60.496 0.663 RESID 581 (I): CB 39.139 39.139 36.528 2.611 RESID 581 (I): H 7.925 7.925 8.419 -0.494 RESID 582 (D): N 123.440 123.440 125.295 -1.855 RESID 582 (D): HA 4.565 4.565 4.621 -0.056 RESID 582 (D): C 175.891 175.891 175.401 0.490 RESID 582 (D): CA 54.394 54.394 52.986 1.408 RESID 582 (D): CB 41.070 41.070 39.516 1.554 RESID 582 (D): H 8.428 8.428 8.187 0.241 RESID 583 (M): N 120.813 120.813 122.233 -1.420 RESID 583 (M): HA 4.458 4.458 4.605 -0.147 RESID 583 (M): C 175.962 175.962 175.668 0.294 RESID 583 (M): CA 55.401 55.401 55.167 0.234 RESID 583 (M): CB 32.942 32.942 33.566 -0.624 RESID 583 (M): H 8.207 8.207 7.742 0.465 RESID 584 (I): N 122.088 122.088 127.268 -5.180 RESID 584 (I): HA 4.113 4.113 4.278 -0.165 RESID 584 (I): C 175.758 175.758 175.445 0.313 RESID 584 (I): CA 61.193 61.193 61.251 -0.058 RESID 584 (I): CB 38.815 38.815 38.778 0.037 RESID 584 (I): H 8.090 8.090 8.416 -0.326 RESID 585 (D): N 124.211 124.211 127.205 -2.994 RESID 585 (D): HA 4.603 4.603 4.857 -0.254 RESID 585 (D): C 175.880 175.880 175.698 0.182 RESID 585 (D): CA 54.213 54.213 54.055 0.158 RESID 585 (D): CB 41.175 41.175 41.652 -0.477 RESID 585 (D): H 8.395 8.395 8.795 -0.400 RESID 586 (N): N 119.932 119.932 119.185 0.747 RESID 586 (N): HA 4.681 4.681 4.774 -0.093 RESID 586 (N): C 175.085 175.085 176.356 -1.271 RESID 586 (N): CA 53.488 53.488 53.553 -0.065 RESID 586 (N): CB 39.212 39.212 39.058 0.154 RESID 586 (N): H 8.362 8.362 8.601 -0.239 RESID 587 (D): N 120.991 120.991 121.340 -0.349 RESID 587 (D): HA 4.584 4.584 4.460 0.124 RESID 587 (D): C 176.594 176.594 177.472 -0.878 RESID 587 (D): CA 54.770 54.770 56.369 -1.599 RESID 587 (D): CB 41.113 41.113 40.292 0.821 RESID 587 (D): H 8.417 8.417 8.557 -0.140 RESID 588 (Q): N 120.536 120.536 116.957 3.579 RESID 588 (Q): HA 4.276 4.276 4.200 0.076 RESID 588 (Q): C 176.825 176.825 177.152 -0.327 RESID 588 (Q): CA 56.197 56.197 55.814 0.383 RESID 588 (Q): CB 29.189 29.189 28.656 0.533 RESID 588 (Q): H 8.351 8.351 7.970 0.381 RESID 589 (G): N 109.481 109.481 108.126 1.355 RESID 589 (G): C 174.353 174.353 174.396 -0.043 RESID 589 (G): CA 45.495 45.495 45.057 0.438 RESID 589 (G): H 8.440 8.440 7.773 0.667 RESID 590 (S): N 115.518 115.518 115.550 -0.032 RESID 590 (S): HA 4.493 4.493 4.418 0.075 RESID 590 (S): C 174.643 174.643 174.658 -0.015 RESID 590 (S): CA 58.215 58.215 58.708 -0.493 RESID 590 (S): CB 63.883 63.883 63.891 -0.008 RESID 590 (S): H 8.187 8.187 8.197 -0.010 RESID 591 (S): N 117.781 117.781 118.472 -0.691 RESID 591 (S): HA 4.518 4.518 4.485 0.033 RESID 591 (S): C 174.128 174.128 174.968 -0.840 RESID 591 (S): CA 58.151 58.151 58.562 -0.410 RESID 591 (S): CB 63.838 63.838 63.831 0.007 RESID 591 (S): H 8.362 8.362 8.307 0.055 RESID 592 (S): N 118.898 118.898 121.178 -2.280 RESID 592 (S): CA 56.483 56.483 57.697 -1.214 RESID 592 (S): CB 63.507 63.507 63.150 0.357 RESID 592 (S): H 8.336 8.336 8.335 0.001 RESID 593 (P): HA 4.459 4.459 4.516 -0.057 RESID 593 (P): C 177.037 177.037 178.233 -1.196 RESID 593 (P): CA 63.337 63.337 63.041 0.296 RESID 593 (P): CB 32.146 32.146 32.199 -0.053 RESID 594 (S): N 116.126 116.126 119.834 -3.708 RESID 594 (S): HA 4.405 4.405 4.148 0.257 RESID 594 (S): C 174.478 174.478 175.936 -1.458 RESID 594 (S): CA 58.283 58.283 60.837 -2.554 RESID 594 (S): CB 63.781 63.781 63.057 0.723 RESID 594 (S): H 8.436 8.436 8.632 -0.196 RESID 595 (N): N 120.920 120.920 121.034 -0.114 RESID 595 (N): HA 4.711 4.711 4.553 0.158 RESID 595 (N): C 175.089 175.089 177.059 -1.970 RESID 595 (N): CA 53.483 53.483 55.937 -2.454 RESID 595 (N): CB 39.060 39.060 38.270 0.790 RESID 595 (N): H 8.460 8.460 8.520 -0.060 RESID 596 (D): N 121.047 121.047 119.740 1.307 RESID 596 (D): HA 4.562 4.562 4.547 0.015 RESID 596 (D): C 176.666 176.666 177.698 -1.032 RESID 596 (D): CA 54.776 54.776 56.176 -1.400 RESID 596 (D): CB 41.079 41.079 40.271 0.808 RESID 596 (D): H 8.304 8.304 7.911 0.393 RESID 597 (E): N 121.766 121.766 120.718 1.048 RESID 597 (E): HA 4.108 4.108 4.069 0.039 RESID 597 (E): C 177.474 177.474 177.875 -0.401 RESID 597 (E): CA 57.983 57.983 58.984 -1.002 RESID 597 (E): CB 29.907 29.907 29.261 0.646 RESID 597 (E): H 8.386 8.386 7.715 0.671 RESID 598 (A): N 123.873 123.873 120.931 2.942 RESID 598 (A): C 178.598 178.598 179.740 -1.142 RESID 598 (A): CA 53.540 53.540 54.676 -1.136 RESID 598 (A): CB 18.651 18.651 17.958 0.693 RESID 598 (A): H 8.238 8.238 7.532 0.706 RESID 599 (A): N 122.041 122.041 121.542 0.499 RESID 599 (A): HA 4.225 4.225 4.099 0.126 RESID 599 (A): C 178.877 178.877 179.741 -0.864 RESID 599 (A): CA 53.382 53.382 54.577 -1.195 RESID 599 (A): CB 18.779 18.779 18.584 0.195 RESID 599 (A): H 8.017 8.017 7.793 0.224 RESID 600 (M): N 118.403 118.403 116.193 2.210 RESID 600 (M): HA 4.386 4.386 4.296 0.090 RESID 600 (M): C 176.628 176.628 177.220 -0.592 RESID 600 (M): CA 56.058 56.058 57.151 -1.093 RESID 600 (M): CB 32.504 32.504 32.354 0.150 RESID 600 (M): H 8.096 8.096 7.898 0.198 RESID 601 (A): N 123.911 123.911 122.833 1.078 RESID 601 (A): HA 4.228 4.228 4.043 0.185 RESID 601 (A): C 178.582 178.582 178.939 -0.357 RESID 601 (A): CA 53.415 53.415 54.750 -1.335 RESID 601 (A): CB 18.732 18.732 18.050 0.682 RESID 601 (A): H 8.049 8.049 7.338 0.711 RESID 602 (V): N 119.320 119.320 117.675 1.645 RESID 602 (V): HA 3.938 3.938 3.735 0.203 RESID 602 (V): C 176.902 176.902 177.771 -0.869 RESID 602 (V): CA 63.561 63.561 65.918 -2.357 RESID 602 (V): CB 32.473 32.473 31.879 0.594 RESID 602 (V): H 7.844 7.844 7.255 0.589 RESID 603 (I): N 123.836 123.836 118.775 5.061 RESID 603 (I): HA 3.994 3.994 3.705 0.289 RESID 603 (I): C 177.039 177.039 178.034 -0.995 RESID 603 (I): CA 62.259 62.259 63.904 -1.645 RESID 603 (I): CB 38.292 38.292 38.056 0.235 RESID 603 (I): H 8.003 8.003 7.444 0.559 RESID 604 (M): N 122.698 122.698 116.424 6.274 RESID 604 (M): HA 4.412 4.412 4.236 0.176 RESID 604 (M): C 176.884 176.884 176.342 0.542 RESID 604 (M): CA 56.136 56.136 57.080 -0.944 RESID 604 (M): CB 32.466 32.466 32.380 0.086 RESID 604 (M): H 8.414 8.414 7.586 0.828 RESID 605 (S): N 116.666 116.666 113.993 2.673 RESID 605 (S): HA 4.376 4.376 4.584 -0.208 RESID 605 (S): C 174.920 174.920 173.572 1.348 RESID 605 (S): CA 59.160 59.160 57.370 1.790 RESID 605 (S): CB 63.539 63.539 63.387 0.152 RESID 605 (S): H 8.175 8.175 7.392 0.783 RESID 606 (L): N 123.877 123.877 124.570 -0.693 RESID 606 (L): HA 4.329 4.329 4.541 -0.212 RESID 606 (L): C 177.666 177.666 175.813 1.853 RESID 606 (L): CA 55.735 55.735 55.337 0.398 RESID 606 (L): CB 42.208 42.208 43.022 -0.814 RESID 606 (L): H 8.098 8.098 8.416 -0.318 RESID 607 (L): N 121.714 121.714 117.913 3.801 RESID 607 (L): HA 4.311 4.311 4.428 -0.117 RESID 607 (L): C 177.811 177.811 176.921 0.890 RESID 607 (L): CA 55.664 55.664 55.108 0.556 RESID 607 (L): CB 42.312 42.312 41.992 0.320 RESID 607 (L): H 8.015 8.015 7.437 0.578 RESID 608 (E): N 121.023 121.023 123.698 -2.675 RESID 608 (E): HA 4.204 4.204 4.436 -0.232 RESID 608 (E): C 176.604 176.604 176.118 0.486 RESID 608 (E): CA 56.781 56.781 55.698 1.083 RESID 608 (E): CB 30.050 30.050 29.581 0.469 RESID 608 (E): H 8.195 8.195 8.656 -0.461 RESID 609 (A): N 124.285 124.285 128.051 -3.766 RESID 609 (A): HA 4.223 4.223 4.007 0.216 RESID 609 (A): C 177.700 177.700 178.693 -0.993 RESID 609 (A): CA 52.977 52.977 55.031 -2.054 RESID 609 (A): CB 19.185 19.185 19.282 -0.097 RESID 609 (A): H 8.156 8.156 8.431 -0.275 RESID 610 (D): N 119.248 119.248 117.625 1.623 RESID 610 (D): HA 4.549 4.549 4.401 0.148 RESID 610 (D): C 176.353 176.353 177.098 -0.745 RESID 610 (D): CA 54.344 54.344 55.643 -1.299 RESID 610 (D): CB 41.237 41.237 39.619 1.618 RESID 610 (D): H 8.215 8.215 8.403 -0.188 RESID 611 (A): N 124.813 124.813 120.983 3.830 RESID 611 (A): C 178.431 178.431 178.786 -0.355 RESID 611 (A): CA 53.032 53.032 52.924 0.108 RESID 611 (A): CB 19.186 19.186 19.041 0.145 RESID 611 (A): H 8.211 8.211 7.411 0.800 RESID 612 (G): N 107.402 107.402 105.842 1.560 RESID 612 (G): C 174.554 174.554 174.479 0.075 RESID 612 (G): CA 45.512 45.512 45.076 0.436 RESID 612 (G): H 8.417 8.417 7.718 0.699 RESID 613 (L): N 121.201 121.201 120.947 0.254 RESID 613 (L): HA 4.294 4.294 4.471 -0.177 RESID 613 (L): C 178.034 178.034 177.656 0.378 RESID 613 (L): CA 55.410 55.410 54.462 0.948 RESID 613 (L): CB 42.337 42.337 42.126 0.211 RESID 613 (L): H 8.032 8.032 7.740 0.292 RESID 614 (G): N 109.395 109.395 110.489 -1.094 RESID 614 (G): C 174.274 174.274 175.151 -0.877 RESID 614 (G): CA 45.088 45.088 44.852 0.236 RESID 614 (G): H 8.438 8.438 8.786 -0.348 RESID 615 (G): N 108.795 108.795 108.889 -0.094 RESID 615 (G): CA 44.453 44.453 43.568 0.885 RESID 615 (G): H 8.048 8.048 7.820 0.228 RESID 616 (P): HA 4.416 4.416 4.308 0.108 RESID 616 (P): C 177.062 177.062 176.717 0.345 RESID 616 (P): CA 63.037 63.037 63.866 -0.829 RESID 616 (P): CB 32.164 32.164 31.838 0.326 RESID 617 (V): N 119.919 119.919 113.780 6.139 RESID 617 (V): HA 4.041 4.041 4.312 -0.271 RESID 617 (V): C 175.491 175.491 173.925 1.566 RESID 617 (V): CA 62.085 62.085 60.152 1.933 RESID 617 (V): CB 32.975 32.975 33.692 -0.717 RESID 617 (V): H 8.207 8.207 7.301 0.906 RESID 618 (D): N 123.606 123.606 120.580 3.026 RESID 618 (D): HA 4.546 4.546 4.498 0.048 RESID 618 (D): C 175.875 175.875 176.003 -0.128 RESID 618 (D): CA 53.977 53.977 53.253 0.724 RESID 618 (D): CB 41.472 41.472 41.627 -0.155 RESID 618 (D): H 8.264 8.264 8.110 0.154 RESID 619 (F): N 121.642 121.642 119.586 2.056 RESID 619 (F): HA 4.578 4.578 4.597 -0.019 RESID 619 (F): C 175.905 175.905 176.080 -0.175 RESID 619 (F): CA 57.977 57.977 57.600 0.377 RESID 619 (F): CB 39.363 39.363 39.684 -0.320 RESID 619 (F): H 8.263 8.263 8.342 -0.079 RESID 620 (S): N 117.019 117.019 119.695 -2.676 RESID 620 (S): HA 4.325 4.325 4.466 -0.141 RESID 620 (S): C 173.926 173.926 174.791 -0.865 RESID 620 (S): CA 58.935 58.935 58.927 0.008 RESID 620 (S): CB 63.804 63.804 63.903 -0.099 RESID 620 (S): H 8.274 8.274 8.692 -0.418 RESID 621 (D): N 121.939 121.939 123.294 -1.355 RESID 621 (D): HA 4.596 4.596 4.639 -0.043 RESID 621 (D): C 175.540 175.540 175.646 -0.106 RESID 621 (D): CA 54.099 54.099 54.121 -0.022 RESID 621 (D): CB 41.098 41.098 40.623 0.475 RESID 621 (D): H 8.218 8.218 8.479 -0.261 RESID 622 (L): N 122.946 122.946 124.001 -1.055 RESID 622 (L): HA 4.513 4.513 4.283 0.230 RESID 622 (L): CA 52.999 52.999 54.163 -1.164 RESID 622 (L): CB 41.847 41.847 41.465 0.382 RESID 622 (L): H 7.900 7.900 7.766 0.134 RESID 623 (P): HA 4.335 4.335 4.441 -0.106 RESID 623 (P): C 176.233 176.233 176.295 -0.062 RESID 623 (P): CA 62.969 62.969 62.488 0.481 RESID 623 (P): CB 31.645 31.645 31.956 -0.311 RESID 624 (W): N 122.332 122.332 127.281 -4.949 RESID 624 (W): HA 4.903 4.903 4.481 0.422 RESID 624 (W): CA 54.676 54.676 56.563 -1.887 RESID 624 (W): CB 29.101 29.101 27.549 1.552 RESID 624 (W): H 7.967 7.967 8.437 -0.470 RESID 625 (P): HA 4.400 4.400 4.090 0.310 RESID 625 (P): C 175.842 175.842 176.599 -0.757 RESID 625 (P): CA 63.221 63.221 63.783 -0.562 RESID 625 (P): CB 31.812 31.812 31.810 0.002 N HA C CA CB H RESID 575 (D): -4.363 ----- ----- 0.347 0.124 -0.370 RESID 576 (P): ----- 0.004 0.653 0.014 -0.003 ----- RESID 577 (E): 0.286 0.141 0.231 -0.333 0.159 -0.142 RESID 578 (F): 2.952 -0.089 0.197 1.151 -1.696 0.475 RESID 579 (I): 1.992 -0.204 0.139 -0.165 2.239 -0.691 RESID 580 (G): -2.079 ----- -1.538 1.432 ----- -0.063 RESID 581 (I): -1.562 -0.036 0.730 0.663 2.611 -0.494 RESID 582 (D): -1.855 -0.056 0.490 1.408 1.554 0.241 RESID 583 (M): -1.420 -0.147 0.294 0.234 -0.624 0.465 RESID 584 (I): -5.180 -0.165 0.313 -0.058 0.037 -0.326 RESID 585 (D): -2.994 -0.254 0.182 0.158 -0.477 -0.400 RESID 586 (N): 0.747 -0.093 -1.271 -0.065 0.154 -0.239 RESID 587 (D): -0.349 0.124 -0.878 -1.599 0.821 -0.140 RESID 588 (Q): 3.579 0.076 -0.327 0.383 0.533 0.381 RESID 589 (G): 1.355 ----- -0.043 0.438 ----- 0.667 RESID 590 (S): -0.032 0.075 -0.015 -0.493 -0.008 -0.010 RESID 591 (S): -0.691 0.033 -0.840 -0.410 0.007 0.055 RESID 592 (S): -2.280 ----- ----- -1.214 0.357 0.001 RESID 593 (P): ----- -0.057 -1.196 0.296 -0.053 ----- RESID 594 (S): -3.708 0.257 -1.458 -2.554 0.723 -0.196 RESID 595 (N): -0.114 0.158 -1.970 -2.454 0.790 -0.060 RESID 596 (D): 1.307 0.015 -1.032 -1.400 0.808 0.393 RESID 597 (E): 1.048 0.039 -0.401 -1.002 0.646 0.671 RESID 598 (A): 2.942 ----- -1.142 -1.136 0.693 0.706 RESID 599 (A): 0.499 0.126 -0.864 -1.195 0.195 0.224 RESID 600 (M): 2.210 0.090 -0.592 -1.093 0.150 0.198 RESID 601 (A): 1.078 0.185 -0.357 -1.335 0.682 0.711 RESID 602 (V): 1.645 0.203 -0.869 -2.357 0.594 0.589 RESID 603 (I): 5.061 0.289 -0.995 -1.645 0.235 0.559 RESID 604 (M): 6.274 0.176 0.542 -0.944 0.086 0.828 RESID 605 (S): 2.673 -0.208 1.348 1.790 0.152 0.783 RESID 606 (L): -0.693 -0.212 1.853 0.398 -0.814 -0.318 RESID 607 (L): 3.801 -0.117 0.890 0.556 0.320 0.578 RESID 608 (E): -2.675 -0.232 0.486 1.083 0.469 -0.461 RESID 609 (A): -3.766 0.216 -0.993 -2.054 -0.097 -0.275 RESID 610 (D): 1.623 0.148 -0.745 -1.299 1.618 -0.188 RESID 611 (A): 3.830 ----- -0.355 0.108 0.145 0.800 RESID 612 (G): 1.560 ----- 0.075 0.436 ----- 0.699 RESID 613 (L): 0.254 -0.177 0.378 0.948 0.211 0.292 RESID 614 (G): -1.094 ----- -0.877 0.236 ----- -0.348 RESID 615 (G): -0.094 ----- ----- 0.885 ----- 0.228 RESID 616 (P): ----- 0.108 0.345 -0.829 0.326 ----- RESID 617 (V): 6.139 -0.271 1.566 1.933 -0.717 0.906 RESID 618 (D): 3.026 0.048 -0.128 0.724 -0.155 0.154 RESID 619 (F): 2.056 -0.019 -0.175 0.377 -0.320 -0.079 RESID 620 (S): -2.676 -0.141 -0.865 0.008 -0.099 -0.418 RESID 621 (D): -1.355 -0.043 -0.106 -0.022 0.475 -0.261 RESID 622 (L): -1.055 0.230 ----- -1.164 0.382 0.134 RESID 623 (P): ----- -0.106 -0.062 0.481 -0.311 ----- RESID 624 (W): -4.949 0.422 ----- -1.887 1.552 -0.470 RESID 625 (P): ----- 0.310 -0.757 -0.562 0.002 ----- DATA CS_STAT_INFO N RMS: 2.854 ppm Count: 47 Average Difference: -0.154 +/- 2.880 ppm DATA CS_STAT_INFO HA RMS: 0.188 ppm Count: 51 Average Difference: -0.047 +/- 0.183 ppm DATA CS_STAT_INFO C RMS: 0.842 ppm Count: 47 Average Difference: 0.208 +/- 0.824 ppm DATA CS_STAT_INFO CA RMS: 1.115 ppm Count: 52 Average Difference: 0.249 +/- 1.097 ppm DATA CS_STAT_INFO CB RMS: 0.805 ppm Count: 47 Average Difference: -0.292 +/- 0.758 ppm DATA CS_STAT_INFO HN RMS: 0.456 ppm Count: 47 Average Difference: -0.135 +/- 0.441 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 121.683 -3.733 RESID 574 (M): HA 4.485 4.485 4.541 -0.056 RESID 574 (M): C 175.669 175.669 175.948 -0.279 RESID 574 (M): CA 54.944 54.944 55.433 -0.489 RESID 574 (M): CB 32.476 32.476 33.269 -0.793 RESID 574 (M): H 8.461 8.461 8.257 0.204 RESID 575 (D): N 122.898 122.898 124.029 -1.131 RESID 575 (D): CA 52.807 52.807 52.885 -0.077 RESID 575 (D): CB 40.926 40.926 41.129 -0.203 RESID 575 (D): H 8.101 8.101 8.640 -0.539 RESID 576 (P): HA 4.344 4.344 4.346 -0.002 RESID 576 (P): C 177.044 177.044 177.423 -0.379 RESID 576 (P): CA 63.623 63.623 64.438 -0.815 RESID 576 (P): CB 32.082 32.082 32.080 0.002 RESID 577 (E): N 119.542 119.542 118.115 1.427 RESID 577 (E): HA 4.122 4.122 4.212 -0.090 RESID 577 (E): C 176.229 176.229 176.324 -0.095 RESID 577 (E): CA 56.941 56.941 57.512 -0.571 RESID 577 (E): CB 30.073 30.073 29.823 0.250 RESID 577 (E): H 8.524 8.524 8.490 0.034 RESID 578 (F): N 120.435 120.435 118.114 2.321 RESID 578 (F): HA 4.605 4.605 4.683 -0.078 RESID 578 (F): C 175.385 175.385 173.676 1.709 RESID 578 (F): CA 57.624 57.624 57.864 -0.240 RESID 578 (F): CB 39.740 39.740 41.355 -1.615 RESID 578 (F): H 8.076 8.076 7.443 0.633 RESID 579 (I): N 123.348 123.348 127.025 -3.677 RESID 579 (I): HA 4.089 4.089 4.211 -0.122 RESID 579 (I): C 176.118 176.118 175.364 0.754 RESID 579 (I): CA 61.181 61.181 60.591 0.590 RESID 579 (I): CB 38.751 38.751 38.257 0.494 RESID 579 (I): H 7.917 7.917 7.878 0.039 RESID 580 (G): N 112.431 112.431 115.783 -3.352 RESID 580 (G): C 173.918 173.918 174.435 -0.517 RESID 580 (G): CA 45.395 45.395 44.376 1.019 RESID 580 (G): H 8.051 8.051 8.510 -0.459 RESID 581 (I): N 119.415 119.415 127.549 -8.134 RESID 581 (I): HA 4.176 4.176 3.870 0.306 RESID 581 (I): C 175.785 175.785 175.696 0.089 RESID 581 (I): CA 61.159 61.159 61.393 -0.234 RESID 581 (I): CB 39.139 39.139 36.393 2.746 RESID 581 (I): H 7.925 7.925 8.138 -0.213 RESID 582 (D): N 123.440 123.440 125.596 -2.156 RESID 582 (D): HA 4.565 4.565 4.597 -0.032 RESID 582 (D): C 175.891 175.891 175.968 -0.077 RESID 582 (D): CA 54.394 54.394 53.799 0.595 RESID 582 (D): CB 41.070 41.070 41.273 -0.203 RESID 582 (D): H 8.428 8.428 8.068 0.360 RESID 583 (M): N 120.813 120.813 118.062 2.751 RESID 583 (M): HA 4.458 4.458 4.495 -0.037 RESID 583 (M): C 175.962 175.962 175.590 0.372 RESID 583 (M): CA 55.401 55.401 55.549 -0.148 RESID 583 (M): CB 32.942 32.942 33.180 -0.238 RESID 583 (M): H 8.207 8.207 8.057 0.150 RESID 584 (I): N 122.088 122.088 121.428 0.660 RESID 584 (I): HA 4.113 4.113 4.173 -0.060 RESID 584 (I): C 175.758 175.758 175.214 0.544 RESID 584 (I): CA 61.193 61.193 61.484 -0.291 RESID 584 (I): CB 38.815 38.815 38.418 0.397 RESID 584 (I): H 8.090 8.090 8.162 -0.072 RESID 585 (D): N 124.211 124.211 128.058 -3.847 RESID 585 (D): HA 4.603 4.603 4.853 -0.250 RESID 585 (D): C 175.880 175.880 175.495 0.385 RESID 585 (D): CA 54.213 54.213 53.754 0.459 RESID 585 (D): CB 41.175 41.175 42.108 -0.933 RESID 585 (D): H 8.395 8.395 8.623 -0.228 RESID 586 (N): N 119.932 119.932 120.803 -0.871 RESID 586 (N): HA 4.681 4.681 4.464 0.217 RESID 586 (N): C 175.085 175.085 175.589 -0.504 RESID 586 (N): CA 53.488 53.488 54.928 -1.440 RESID 586 (N): CB 39.212 39.212 39.215 -0.003 RESID 586 (N): H 8.362 8.362 8.752 -0.390 RESID 587 (D): N 120.991 120.991 118.106 2.885 RESID 587 (D): HA 4.584 4.584 4.404 0.180 RESID 587 (D): C 176.594 176.594 178.082 -1.488 RESID 587 (D): CA 54.770 54.770 56.004 -1.234 RESID 587 (D): CB 41.113 41.113 39.736 1.377 RESID 587 (D): H 8.417 8.417 8.513 -0.096 RESID 588 (Q): N 120.536 120.536 118.511 2.025 RESID 588 (Q): HA 4.276 4.276 4.149 0.127 RESID 588 (Q): C 176.825 176.825 177.461 -0.636 RESID 588 (Q): CA 56.197 56.197 56.428 -0.231 RESID 588 (Q): CB 29.189 29.189 28.999 0.190 RESID 588 (Q): H 8.351 8.351 7.772 0.579 RESID 589 (G): N 109.481 109.481 107.367 2.114 RESID 589 (G): C 174.353 174.353 174.563 -0.210 RESID 589 (G): CA 45.495 45.495 45.326 0.169 RESID 589 (G): H 8.440 8.440 7.676 0.764 RESID 590 (S): N 115.518 115.518 115.691 -0.173 RESID 590 (S): HA 4.493 4.493 4.350 0.143 RESID 590 (S): C 174.643 174.643 175.190 -0.547 RESID 590 (S): CA 58.215 58.215 59.102 -0.887 RESID 590 (S): CB 63.883 63.883 63.606 0.277 RESID 590 (S): H 8.187 8.187 8.154 0.033 RESID 591 (S): N 117.781 117.781 121.396 -3.615 RESID 591 (S): HA 4.518 4.518 4.602 -0.084 RESID 591 (S): C 174.128 174.128 173.590 0.538 RESID 591 (S): CA 58.151 58.151 58.137 0.014 RESID 591 (S): CB 63.838 63.838 64.372 -0.534 RESID 591 (S): H 8.362 8.362 8.210 0.152 RESID 592 (S): N 118.898 118.898 117.351 1.547 RESID 592 (S): CA 56.483 56.483 58.125 -1.642 RESID 592 (S): CB 63.507 63.507 62.773 0.734 RESID 592 (S): H 8.336 8.336 8.312 0.024 RESID 593 (P): HA 4.459 4.459 4.430 0.029 RESID 593 (P): C 177.037 177.037 177.797 -0.760 RESID 593 (P): CA 63.337 63.337 62.943 0.394 RESID 593 (P): CB 32.146 32.146 32.148 -0.002 RESID 594 (S): N 116.126 116.126 114.926 1.200 RESID 594 (S): HA 4.405 4.405 4.154 0.251 RESID 594 (S): C 174.478 174.478 176.381 -1.903 RESID 594 (S): CA 58.283 58.283 61.430 -3.147 RESID 594 (S): CB 63.781 63.781 62.738 1.043 RESID 594 (S): H 8.436 8.436 8.623 -0.187 RESID 595 (N): N 120.920 120.920 118.953 1.967 RESID 595 (N): HA 4.711 4.711 4.455 0.256 RESID 595 (N): C 175.089 175.089 177.207 -2.118 RESID 595 (N): CA 53.483 53.483 56.314 -2.831 RESID 595 (N): CB 39.060 39.060 38.131 0.929 RESID 595 (N): H 8.460 8.460 8.298 0.162 RESID 596 (D): N 121.047 121.047 119.321 1.726 RESID 596 (D): HA 4.562 4.562 4.331 0.231 RESID 596 (D): C 176.666 176.666 178.220 -1.554 RESID 596 (D): CA 54.776 54.776 57.249 -2.474 RESID 596 (D): CB 41.079 41.079 39.826 1.253 RESID 596 (D): H 8.304 8.304 8.564 -0.260 RESID 597 (E): N 121.766 121.766 120.767 0.999 RESID 597 (E): HA 4.108 4.108 4.075 0.033 RESID 597 (E): C 177.474 177.474 178.727 -1.253 RESID 597 (E): CA 57.983 57.983 58.839 -0.856 RESID 597 (E): CB 29.907 29.907 29.348 0.559 RESID 597 (E): H 8.386 8.386 7.539 0.847 RESID 598 (A): N 123.873 123.873 121.636 2.237 RESID 598 (A): C 178.598 178.598 178.701 -0.103 RESID 598 (A): CA 53.540 53.540 54.650 -1.110 RESID 598 (A): CB 18.651 18.651 18.363 0.288 RESID 598 (A): H 8.238 8.238 7.364 0.874 RESID 599 (A): N 122.041 122.041 120.038 2.003 RESID 599 (A): HA 4.225 4.225 4.081 0.144 RESID 599 (A): C 178.877 178.877 180.152 -1.275 RESID 599 (A): CA 53.382 53.382 54.512 -1.130 RESID 599 (A): CB 18.779 18.779 18.646 0.133 RESID 599 (A): H 8.017 8.017 7.451 0.566 RESID 600 (M): N 118.403 118.403 117.789 0.614 RESID 600 (M): HA 4.386 4.386 4.258 0.128 RESID 600 (M): C 176.628 176.628 178.166 -1.538 RESID 600 (M): CA 56.058 56.058 58.247 -2.189 RESID 600 (M): CB 32.504 32.504 32.822 -0.318 RESID 600 (M): H 8.096 8.096 7.522 0.574 RESID 601 (A): N 123.911 123.911 121.547 2.364 RESID 601 (A): HA 4.228 4.228 4.132 0.096 RESID 601 (A): C 178.582 178.582 179.051 -0.469 RESID 601 (A): CA 53.415 53.415 54.538 -1.123 RESID 601 (A): CB 18.732 18.732 17.509 1.223 RESID 601 (A): H 8.049 8.049 8.333 -0.284 RESID 602 (V): N 119.320 119.320 115.463 3.857 RESID 602 (V): HA 3.938 3.938 3.759 0.179 RESID 602 (V): C 176.902 176.902 177.323 -0.421 RESID 602 (V): CA 63.561 63.561 64.706 -1.145 RESID 602 (V): CB 32.473 32.473 31.413 1.060 RESID 602 (V): H 7.844 7.844 7.230 0.614 RESID 603 (I): N 123.836 123.836 120.463 3.373 RESID 603 (I): HA 3.994 3.994 3.762 0.232 RESID 603 (I): C 177.039 177.039 177.236 -0.197 RESID 603 (I): CA 62.259 62.259 63.914 -1.655 RESID 603 (I): CB 38.292 38.292 38.167 0.125 RESID 603 (I): H 8.003 8.003 7.959 0.044 RESID 604 (M): N 122.698 122.698 117.042 5.656 RESID 604 (M): HA 4.412 4.412 4.251 0.161 RESID 604 (M): C 176.884 176.884 176.747 0.137 RESID 604 (M): CA 56.136 56.136 58.008 -1.872 RESID 604 (M): CB 32.466 32.466 33.186 -0.720 RESID 604 (M): H 8.414 8.414 7.516 0.898 RESID 605 (S): N 116.666 116.666 113.889 2.777 RESID 605 (S): HA 4.376 4.376 4.630 -0.254 RESID 605 (S): C 174.920 174.920 174.120 0.800 RESID 605 (S): CA 59.160 59.160 57.600 1.560 RESID 605 (S): CB 63.539 63.539 63.175 0.364 RESID 605 (S): H 8.175 8.175 7.453 0.722 RESID 606 (L): N 123.877 123.877 121.537 2.340 RESID 606 (L): HA 4.329 4.329 4.705 -0.376 RESID 606 (L): C 177.666 177.666 176.544 1.122 RESID 606 (L): CA 55.735 55.735 55.003 0.732 RESID 606 (L): CB 42.208 42.208 42.367 -0.159 RESID 606 (L): H 8.098 8.098 8.466 -0.368 RESID 607 (L): N 121.714 121.714 118.887 2.827 RESID 607 (L): HA 4.311 4.311 4.531 -0.220 RESID 607 (L): C 177.811 177.811 176.777 1.034 RESID 607 (L): CA 55.664 55.664 54.309 1.355 RESID 607 (L): CB 42.312 42.312 42.615 -0.303 RESID 607 (L): H 8.015 8.015 7.368 0.647 RESID 608 (E): N 121.023 121.023 122.980 -1.957 RESID 608 (E): HA 4.204 4.204 4.503 -0.299 RESID 608 (E): C 176.604 176.604 176.642 -0.038 RESID 608 (E): CA 56.781 56.781 55.365 1.416 RESID 608 (E): CB 30.050 30.050 29.274 0.775 RESID 608 (E): H 8.195 8.195 8.835 -0.640 RESID 609 (A): N 124.285 124.285 129.982 -5.697 RESID 609 (A): HA 4.223 4.223 4.126 0.097 RESID 609 (A): C 177.700 177.700 178.565 -0.865 RESID 609 (A): CA 52.977 52.977 54.888 -1.911 RESID 609 (A): CB 19.185 19.185 18.913 0.272 RESID 609 (A): H 8.156 8.156 8.249 -0.093 RESID 610 (D): N 119.248 119.248 118.158 1.090 RESID 610 (D): HA 4.549 4.549 4.435 0.114 RESID 610 (D): C 176.353 176.353 176.955 -0.602 RESID 610 (D): CA 54.344 54.344 55.826 -1.482 RESID 610 (D): CB 41.237 41.237 39.970 1.267 RESID 610 (D): H 8.215 8.215 8.495 -0.280 RESID 611 (A): N 124.813 124.813 121.746 3.067 RESID 611 (A): C 178.431 178.431 178.401 0.030 RESID 611 (A): CA 53.032 53.032 53.047 -0.015 RESID 611 (A): CB 19.186 19.186 19.235 -0.049 RESID 611 (A): H 8.211 8.211 7.453 0.758 RESID 612 (G): N 107.402 107.402 108.003 -0.601 RESID 612 (G): C 174.554 174.554 174.511 0.043 RESID 612 (G): CA 45.512 45.512 44.742 0.770 RESID 612 (G): H 8.417 8.417 7.869 0.548 RESID 613 (L): N 121.201 121.201 117.143 4.058 RESID 613 (L): HA 4.294 4.294 4.350 -0.056 RESID 613 (L): C 178.034 178.034 177.795 0.239 RESID 613 (L): CA 55.410 55.410 55.223 0.187 RESID 613 (L): CB 42.337 42.337 41.940 0.397 RESID 613 (L): H 8.032 8.032 7.976 0.056 RESID 614 (G): N 109.395 109.395 105.562 3.833 RESID 614 (G): C 174.274 174.274 174.901 -0.627 RESID 614 (G): CA 45.088 45.088 44.802 0.286 RESID 614 (G): H 8.438 8.438 8.764 -0.326 RESID 615 (G): N 108.795 108.795 109.194 -0.399 RESID 615 (G): CA 44.453 44.453 43.755 0.698 RESID 615 (G): H 8.048 8.048 7.980 0.068 RESID 616 (P): HA 4.416 4.416 4.436 -0.020 RESID 616 (P): C 177.062 177.062 176.373 0.689 RESID 616 (P): CA 63.037 63.037 62.212 0.825 RESID 616 (P): CB 32.164 32.164 32.388 -0.224 RESID 617 (V): N 119.919 119.919 118.745 1.174 RESID 617 (V): HA 4.041 4.041 4.087 -0.046 RESID 617 (V): C 175.491 175.491 175.530 -0.039 RESID 617 (V): CA 62.085 62.085 62.330 -0.245 RESID 617 (V): CB 32.975 32.975 31.885 1.090 RESID 617 (V): H 8.207 8.207 8.013 0.194 RESID 618 (D): N 123.606 123.606 124.285 -0.679 RESID 618 (D): HA 4.546 4.546 4.337 0.209 RESID 618 (D): C 175.875 175.875 175.660 0.215 RESID 618 (D): CA 53.977 53.977 53.883 0.094 RESID 618 (D): CB 41.472 41.472 41.504 -0.032 RESID 618 (D): H 8.264 8.264 8.153 0.111 RESID 619 (F): N 121.642 121.642 120.522 1.120 RESID 619 (F): HA 4.578 4.578 4.421 0.157 RESID 619 (F): C 175.905 175.905 176.214 -0.309 RESID 619 (F): CA 57.977 57.977 59.289 -1.312 RESID 619 (F): CB 39.363 39.363 39.488 -0.125 RESID 619 (F): H 8.263 8.263 8.251 0.012 RESID 620 (S): N 117.019 117.019 116.577 0.442 RESID 620 (S): HA 4.325 4.325 4.743 -0.418 RESID 620 (S): C 173.926 173.926 172.758 1.168 RESID 620 (S): CA 58.935 58.935 57.240 1.695 RESID 620 (S): CB 63.804 63.804 65.242 -1.438 RESID 620 (S): H 8.274 8.274 8.266 0.008 RESID 621 (D): N 121.939 121.939 120.904 1.035 RESID 621 (D): HA 4.596 4.596 5.033 -0.437 RESID 621 (D): C 175.540 175.540 174.723 0.817 RESID 621 (D): CA 54.099 54.099 53.336 0.763 RESID 621 (D): CB 41.098 41.098 42.204 -1.106 RESID 621 (D): H 8.218 8.218 8.768 -0.550 RESID 622 (L): N 122.946 122.946 120.452 2.494 RESID 622 (L): HA 4.513 4.513 4.605 -0.092 RESID 622 (L): CA 52.999 52.999 54.012 -1.013 RESID 622 (L): CB 41.847 41.847 42.644 -0.797 RESID 622 (L): H 7.900 7.900 8.458 -0.558 RESID 623 (P): HA 4.335 4.335 4.723 -0.388 RESID 623 (P): C 176.233 176.233 175.259 0.974 RESID 623 (P): CA 62.969 62.969 63.577 -0.608 RESID 623 (P): CB 31.645 31.645 32.241 -0.596 RESID 624 (W): N 122.332 122.332 125.154 -2.822 RESID 624 (W): HA 4.903 4.903 4.726 0.177 RESID 624 (W): CA 54.676 54.676 55.059 -0.383 RESID 624 (W): CB 29.101 29.101 28.978 0.123 RESID 624 (W): H 7.967 7.967 8.321 -0.354 RESID 625 (P): HA 4.400 4.400 4.577 -0.177 RESID 625 (P): C 175.842 175.842 176.173 -0.331 RESID 625 (P): CA 63.221 63.221 63.317 -0.096 RESID 625 (P): CB 31.812 31.812 32.530 -0.718 N HA C CA CB H RESID 575 (D): -1.131 ----- ----- -0.077 -0.203 -0.539 RESID 576 (P): ----- -0.002 -0.379 -0.815 0.002 ----- RESID 577 (E): 1.427 -0.090 -0.095 -0.571 0.250 0.034 RESID 578 (F): 2.321 -0.078 1.709 -0.240 -1.615 0.633 RESID 579 (I): -3.677 -0.122 0.754 0.590 0.494 0.039 RESID 580 (G): -3.352 ----- -0.517 1.019 ----- -0.459 RESID 581 (I): -8.134 0.306 0.089 -0.234 2.746 -0.213 RESID 582 (D): -2.156 -0.032 -0.077 0.595 -0.203 0.360 RESID 583 (M): 2.751 -0.037 0.372 -0.148 -0.238 0.150 RESID 584 (I): 0.660 -0.060 0.544 -0.291 0.397 -0.072 RESID 585 (D): -3.847 -0.250 0.385 0.459 -0.933 -0.228 RESID 586 (N): -0.871 0.217 -0.504 -1.440 -0.003 -0.390 RESID 587 (D): 2.885 0.180 -1.488 -1.234 1.377 -0.096 RESID 588 (Q): 2.025 0.127 -0.636 -0.231 0.190 0.579 RESID 589 (G): 2.114 ----- -0.210 0.169 ----- 0.764 RESID 590 (S): -0.173 0.143 -0.547 -0.887 0.277 0.033 RESID 591 (S): -3.615 -0.084 0.538 0.014 -0.534 0.152 RESID 592 (S): 1.547 ----- ----- -1.642 0.734 0.024 RESID 593 (P): ----- 0.029 -0.760 0.394 -0.002 ----- RESID 594 (S): 1.200 0.251 -1.903 -3.147 1.043 -0.187 RESID 595 (N): 1.967 0.256 -2.118 -2.831 0.929 0.162 RESID 596 (D): 1.726 0.231 -1.554 -2.474 1.253 -0.260 RESID 597 (E): 0.999 0.033 -1.253 -0.856 0.559 0.847 RESID 598 (A): 2.237 ----- -0.103 -1.110 0.288 0.874 RESID 599 (A): 2.003 0.144 -1.275 -1.130 0.133 0.566 RESID 600 (M): 0.614 0.128 -1.538 -2.189 -0.318 0.574 RESID 601 (A): 2.364 0.096 -0.469 -1.123 1.223 -0.284 RESID 602 (V): 3.857 0.179 -0.421 -1.145 1.060 0.614 RESID 603 (I): 3.373 0.232 -0.197 -1.655 0.125 0.044 RESID 604 (M): 5.656 0.161 0.137 -1.872 -0.720 0.898 RESID 605 (S): 2.777 -0.254 0.800 1.560 0.364 0.722 RESID 606 (L): 2.340 -0.376 1.122 0.732 -0.159 -0.368 RESID 607 (L): 2.827 -0.220 1.034 1.355 -0.303 0.647 RESID 608 (E): -1.957 -0.299 -0.038 1.416 0.775 -0.640 RESID 609 (A): -5.697 0.097 -0.865 -1.911 0.272 -0.093 RESID 610 (D): 1.090 0.114 -0.602 -1.482 1.267 -0.280 RESID 611 (A): 3.067 ----- 0.030 -0.015 -0.049 0.758 RESID 612 (G): -0.601 ----- 0.043 0.770 ----- 0.548 RESID 613 (L): 4.058 -0.056 0.239 0.187 0.397 0.056 RESID 614 (G): 3.833 ----- -0.627 0.286 ----- -0.326 RESID 615 (G): -0.399 ----- ----- 0.698 ----- 0.068 RESID 616 (P): ----- -0.020 0.689 0.825 -0.224 ----- RESID 617 (V): 1.174 -0.046 -0.039 -0.245 1.090 0.194 RESID 618 (D): -0.679 0.209 0.215 0.094 -0.032 0.111 RESID 619 (F): 1.120 0.157 -0.309 -1.312 -0.125 0.012 RESID 620 (S): 0.442 -0.418 1.168 1.695 -1.438 0.008 RESID 621 (D): 1.035 -0.437 0.817 0.763 -1.106 -0.550 RESID 622 (L): 2.494 -0.092 ----- -1.013 -0.797 -0.558 RESID 623 (P): ----- -0.388 0.974 -0.608 -0.596 ----- RESID 624 (W): -2.822 0.177 ----- -0.383 0.123 -0.354 RESID 625 (P): ----- -0.177 -0.331 -0.096 -0.718 ----- DATA CS_STAT_INFO N RMS: 2.824 ppm Count: 47 Average Difference: -0.535 +/- 2.803 ppm DATA CS_STAT_INFO HA RMS: 0.209 ppm Count: 51 Average Difference: -0.018 +/- 0.211 ppm DATA CS_STAT_INFO C RMS: 0.844 ppm Count: 47 Average Difference: 0.159 +/- 0.838 ppm DATA CS_STAT_INFO CA RMS: 1.184 ppm Count: 52 Average Difference: 0.409 +/- 1.122 ppm DATA CS_STAT_INFO CB RMS: 0.813 ppm Count: 47 Average Difference: -0.133 +/- 0.810 ppm DATA CS_STAT_INFO HN RMS: 0.442 ppm Count: 47 Average Difference: -0.102 +/- 0.435 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 120.053 -2.103 RESID 574 (M): HA 4.485 4.485 4.541 -0.056 RESID 574 (M): C 175.669 175.669 175.214 0.455 RESID 574 (M): CA 54.944 54.944 54.951 -0.007 RESID 574 (M): CB 32.476 32.476 33.250 -0.774 RESID 574 (M): H 8.461 8.461 8.156 0.305 RESID 575 (D): N 122.898 122.898 122.083 0.815 RESID 575 (D): CA 52.807 52.807 53.188 -0.381 RESID 575 (D): CB 40.926 40.926 40.536 0.390 RESID 575 (D): H 8.101 8.101 8.423 -0.322 RESID 576 (P): HA 4.344 4.344 3.977 0.367 RESID 576 (P): C 177.044 177.044 176.277 0.767 RESID 576 (P): CA 63.623 63.623 63.153 0.470 RESID 576 (P): CB 32.082 32.082 32.011 0.071 RESID 577 (E): N 119.542 119.542 120.872 -1.330 RESID 577 (E): HA 4.122 4.122 4.165 -0.043 RESID 577 (E): C 176.229 176.229 176.573 -0.344 RESID 577 (E): CA 56.941 56.941 57.471 -0.530 RESID 577 (E): CB 30.073 30.073 30.122 -0.049 RESID 577 (E): H 8.524 8.524 8.705 -0.181 RESID 578 (F): N 120.435 120.435 116.053 4.382 RESID 578 (F): HA 4.605 4.605 4.863 -0.258 RESID 578 (F): C 175.385 175.385 175.020 0.365 RESID 578 (F): CA 57.624 57.624 55.880 1.744 RESID 578 (F): CB 39.740 39.740 39.948 -0.208 RESID 578 (F): H 8.076 8.076 7.081 0.995 RESID 579 (I): N 123.348 123.348 122.657 0.691 RESID 579 (I): HA 4.089 4.089 4.030 0.059 RESID 579 (I): C 176.118 176.118 176.581 -0.463 RESID 579 (I): CA 61.181 61.181 61.732 -0.551 RESID 579 (I): CB 38.751 38.751 36.912 1.839 RESID 579 (I): H 7.917 7.917 8.907 -0.990 RESID 580 (G): N 112.431 112.431 116.683 -4.252 RESID 580 (G): C 173.918 173.918 173.684 0.234 RESID 580 (G): CA 45.395 45.395 44.994 0.401 RESID 580 (G): H 8.051 8.051 8.186 -0.135 RESID 581 (I): N 119.415 119.415 122.839 -3.424 RESID 581 (I): HA 4.176 4.176 4.222 -0.046 RESID 581 (I): C 175.785 175.785 175.280 0.505 RESID 581 (I): CA 61.159 61.159 60.816 0.343 RESID 581 (I): CB 39.139 39.139 39.668 -0.529 RESID 581 (I): H 7.925 7.925 7.609 0.316 RESID 582 (D): N 123.440 123.440 128.984 -5.544 RESID 582 (D): HA 4.565 4.565 4.782 -0.217 RESID 582 (D): C 175.891 175.891 175.676 0.215 RESID 582 (D): CA 54.394 54.394 53.955 0.439 RESID 582 (D): CB 41.070 41.070 41.340 -0.270 RESID 582 (D): H 8.428 8.428 8.501 -0.073 RESID 583 (M): N 120.813 120.813 123.899 -3.086 RESID 583 (M): HA 4.458 4.458 4.613 -0.155 RESID 583 (M): C 175.962 175.962 175.699 0.263 RESID 583 (M): CA 55.401 55.401 54.732 0.669 RESID 583 (M): CB 32.942 32.942 34.043 -1.101 RESID 583 (M): H 8.207 8.207 8.343 -0.136 RESID 584 (I): N 122.088 122.088 125.347 -3.259 RESID 584 (I): HA 4.113 4.113 4.194 -0.081 RESID 584 (I): C 175.758 175.758 175.333 0.425 RESID 584 (I): CA 61.193 61.193 60.867 0.326 RESID 584 (I): CB 38.815 38.815 37.176 1.639 RESID 584 (I): H 8.090 8.090 8.306 -0.216 RESID 585 (D): N 124.211 124.211 126.891 -2.680 RESID 585 (D): HA 4.603 4.603 4.871 -0.268 RESID 585 (D): C 175.880 175.880 175.630 0.250 RESID 585 (D): CA 54.213 54.213 53.841 0.372 RESID 585 (D): CB 41.175 41.175 43.303 -2.128 RESID 585 (D): H 8.395 8.395 8.690 -0.295 RESID 586 (N): N 119.932 119.932 121.060 -1.128 RESID 586 (N): HA 4.681 4.681 4.574 0.107 RESID 586 (N): C 175.085 175.085 175.530 -0.445 RESID 586 (N): CA 53.488 53.488 53.682 -0.194 RESID 586 (N): CB 39.212 39.212 38.789 0.423 RESID 586 (N): H 8.362 8.362 8.714 -0.352 RESID 587 (D): N 120.991 120.991 119.931 1.060 RESID 587 (D): HA 4.584 4.584 4.418 0.166 RESID 587 (D): C 176.594 176.594 177.830 -1.236 RESID 587 (D): CA 54.770 54.770 56.316 -1.546 RESID 587 (D): CB 41.113 41.113 40.349 0.764 RESID 587 (D): H 8.417 8.417 8.358 0.059 RESID 588 (Q): N 120.536 120.536 118.691 1.845 RESID 588 (Q): HA 4.276 4.276 4.161 0.115 RESID 588 (Q): C 176.825 176.825 177.618 -0.793 RESID 588 (Q): CA 56.197 56.197 57.247 -1.050 RESID 588 (Q): CB 29.189 29.189 29.173 0.016 RESID 588 (Q): H 8.351 8.351 7.729 0.622 RESID 589 (G): N 109.481 109.481 106.235 3.246 RESID 589 (G): C 174.353 174.353 174.132 0.221 RESID 589 (G): CA 45.495 45.495 45.176 0.319 RESID 589 (G): H 8.440 8.440 8.566 -0.126 RESID 590 (S): N 115.518 115.518 116.214 -0.696 RESID 590 (S): HA 4.493 4.493 4.465 0.028 RESID 590 (S): C 174.643 174.643 174.953 -0.310 RESID 590 (S): CA 58.215 58.215 57.814 0.401 RESID 590 (S): CB 63.883 63.883 63.373 0.509 RESID 590 (S): H 8.187 8.187 8.000 0.187 RESID 591 (S): N 117.781 117.781 122.886 -5.105 RESID 591 (S): HA 4.518 4.518 4.594 -0.076 RESID 591 (S): C 174.128 174.128 173.955 0.173 RESID 591 (S): CA 58.151 58.151 58.145 0.006 RESID 591 (S): CB 63.838 63.838 64.056 -0.218 RESID 591 (S): H 8.362 8.362 8.585 -0.223 RESID 592 (S): N 118.898 118.898 119.989 -1.091 RESID 592 (S): CA 56.483 56.483 56.943 -0.460 RESID 592 (S): CB 63.507 63.507 62.949 0.558 RESID 592 (S): H 8.336 8.336 8.401 -0.065 RESID 593 (P): HA 4.459 4.459 4.390 0.069 RESID 593 (P): C 177.037 177.037 176.079 0.958 RESID 593 (P): CA 63.337 63.337 63.422 -0.085 RESID 593 (P): CB 32.146 32.146 32.429 -0.283 RESID 594 (S): N 116.126 116.126 117.531 -1.405 RESID 594 (S): HA 4.405 4.405 4.424 -0.019 RESID 594 (S): C 174.478 174.478 175.690 -1.212 RESID 594 (S): CA 58.283 58.283 59.415 -1.132 RESID 594 (S): CB 63.781 63.781 63.689 0.092 RESID 594 (S): H 8.436 8.436 8.238 0.198 RESID 595 (N): N 120.920 120.920 121.595 -0.675 RESID 595 (N): HA 4.711 4.711 4.553 0.158 RESID 595 (N): C 175.089 175.089 176.841 -1.752 RESID 595 (N): CA 53.483 53.483 55.572 -2.090 RESID 595 (N): CB 39.060 39.060 38.150 0.910 RESID 595 (N): H 8.460 8.460 8.796 -0.336 RESID 596 (D): N 121.047 121.047 118.343 2.704 RESID 596 (D): HA 4.562 4.562 4.523 0.039 RESID 596 (D): C 176.666 176.666 178.319 -1.653 RESID 596 (D): CA 54.776 54.776 56.236 -1.460 RESID 596 (D): CB 41.079 41.079 40.018 1.061 RESID 596 (D): H 8.304 8.304 8.822 -0.518 RESID 597 (E): N 121.766 121.766 120.358 1.408 RESID 597 (E): HA 4.108 4.108 4.033 0.075 RESID 597 (E): C 177.474 177.474 177.916 -0.442 RESID 597 (E): CA 57.983 57.983 59.428 -1.445 RESID 597 (E): CB 29.907 29.907 29.623 0.284 RESID 597 (E): H 8.386 8.386 7.606 0.780 RESID 598 (A): N 123.873 123.873 121.132 2.741 RESID 598 (A): C 178.598 178.598 178.683 -0.085 RESID 598 (A): CA 53.540 53.540 54.358 -0.818 RESID 598 (A): CB 18.651 18.651 18.404 0.247 RESID 598 (A): H 8.238 8.238 7.693 0.545 RESID 599 (A): N 122.041 122.041 120.213 1.828 RESID 599 (A): HA 4.225 4.225 4.110 0.115 RESID 599 (A): C 178.877 178.877 179.879 -1.002 RESID 599 (A): CA 53.382 53.382 54.362 -0.980 RESID 599 (A): CB 18.779 18.779 18.770 0.009 RESID 599 (A): H 8.017 8.017 7.434 0.583 RESID 600 (M): N 118.403 118.403 119.347 -0.944 RESID 600 (M): HA 4.386 4.386 4.176 0.210 RESID 600 (M): C 176.628 176.628 177.864 -1.236 RESID 600 (M): CA 56.058 56.058 57.193 -1.135 RESID 600 (M): CB 32.504 32.504 32.380 0.124 RESID 600 (M): H 8.096 8.096 8.103 -0.007 RESID 601 (A): N 123.911 123.911 120.772 3.139 RESID 601 (A): HA 4.228 4.228 4.139 0.089 RESID 601 (A): C 178.582 178.582 178.552 0.030 RESID 601 (A): CA 53.415 53.415 54.172 -0.757 RESID 601 (A): CB 18.732 18.732 17.609 1.123 RESID 601 (A): H 8.049 8.049 7.542 0.507 RESID 602 (V): N 119.320 119.320 118.694 0.626 RESID 602 (V): HA 3.938 3.938 3.791 0.147 RESID 602 (V): C 176.902 176.902 177.588 -0.686 RESID 602 (V): CA 63.561 63.561 64.646 -1.085 RESID 602 (V): CB 32.473 32.473 31.582 0.891 RESID 602 (V): H 7.844 7.844 7.289 0.555 RESID 603 (I): N 123.836 123.836 120.685 3.151 RESID 603 (I): HA 3.994 3.994 3.664 0.330 RESID 603 (I): C 177.039 177.039 177.512 -0.473 RESID 603 (I): CA 62.259 62.259 64.704 -2.445 RESID 603 (I): CB 38.292 38.292 37.882 0.410 RESID 603 (I): H 8.003 8.003 7.611 0.392 RESID 604 (M): N 122.698 122.698 117.162 5.536 RESID 604 (M): HA 4.412 4.412 4.207 0.205 RESID 604 (M): C 176.884 176.884 176.006 0.878 RESID 604 (M): CA 56.136 56.136 57.513 -1.377 RESID 604 (M): CB 32.466 32.466 32.801 -0.335 RESID 604 (M): H 8.414 8.414 7.485 0.929 RESID 605 (S): N 116.666 116.666 113.114 3.552 RESID 605 (S): HA 4.376 4.376 4.642 -0.266 RESID 605 (S): C 174.920 174.920 173.414 1.506 RESID 605 (S): CA 59.160 59.160 58.489 0.671 RESID 605 (S): CB 63.539 63.539 64.185 -0.646 RESID 605 (S): H 8.175 8.175 7.477 0.698 RESID 606 (L): N 123.877 123.877 123.062 0.815 RESID 606 (L): HA 4.329 4.329 4.474 -0.145 RESID 606 (L): C 177.666 177.666 176.381 1.285 RESID 606 (L): CA 55.735 55.735 54.418 1.317 RESID 606 (L): CB 42.208 42.208 42.937 -0.729 RESID 606 (L): H 8.098 8.098 8.370 -0.272 RESID 607 (L): N 121.714 121.714 121.278 0.436 RESID 607 (L): HA 4.311 4.311 4.344 -0.033 RESID 607 (L): C 177.811 177.811 176.602 1.209 RESID 607 (L): CA 55.664 55.664 54.934 0.730 RESID 607 (L): CB 42.312 42.312 42.596 -0.284 RESID 607 (L): H 8.015 8.015 7.497 0.518 RESID 608 (E): N 121.023 121.023 126.971 -5.948 RESID 608 (E): HA 4.204 4.204 4.459 -0.255 RESID 608 (E): C 176.604 176.604 175.950 0.654 RESID 608 (E): CA 56.781 56.781 55.743 1.038 RESID 608 (E): CB 30.050 30.050 29.310 0.740 RESID 608 (E): H 8.195 8.195 8.873 -0.678 RESID 609 (A): N 124.285 124.285 127.480 -3.195 RESID 609 (A): HA 4.223 4.223 3.990 0.233 RESID 609 (A): C 177.700 177.700 178.703 -1.003 RESID 609 (A): CA 52.977 52.977 55.114 -2.137 RESID 609 (A): CB 19.185 19.185 19.068 0.117 RESID 609 (A): H 8.156 8.156 8.156 0.000 RESID 610 (D): N 119.248 119.248 117.727 1.521 RESID 610 (D): HA 4.549 4.549 4.394 0.155 RESID 610 (D): C 176.353 176.353 177.088 -0.735 RESID 610 (D): CA 54.344 54.344 55.517 -1.173 RESID 610 (D): CB 41.237 41.237 39.448 1.789 RESID 610 (D): H 8.215 8.215 8.467 -0.252 RESID 611 (A): N 124.813 124.813 121.244 3.569 RESID 611 (A): C 178.431 178.431 178.805 -0.374 RESID 611 (A): CA 53.032 53.032 53.148 -0.116 RESID 611 (A): CB 19.186 19.186 19.044 0.142 RESID 611 (A): H 8.211 8.211 7.382 0.829 RESID 612 (G): N 107.402 107.402 105.815 1.587 RESID 612 (G): C 174.554 174.554 174.581 -0.027 RESID 612 (G): CA 45.512 45.512 45.628 -0.116 RESID 612 (G): H 8.417 8.417 7.959 0.458 RESID 613 (L): N 121.201 121.201 120.478 0.723 RESID 613 (L): HA 4.294 4.294 4.247 0.047 RESID 613 (L): C 178.034 178.034 177.395 0.639 RESID 613 (L): CA 55.410 55.410 54.849 0.561 RESID 613 (L): CB 42.337 42.337 42.079 0.258 RESID 613 (L): H 8.032 8.032 7.919 0.113 RESID 614 (G): N 109.395 109.395 107.849 1.546 RESID 614 (G): C 174.274 174.274 174.865 -0.591 RESID 614 (G): CA 45.088 45.088 44.715 0.373 RESID 614 (G): H 8.438 8.438 8.595 -0.157 RESID 615 (G): N 108.795 108.795 108.935 -0.140 RESID 615 (G): CA 44.453 44.453 43.681 0.772 RESID 615 (G): H 8.048 8.048 7.832 0.216 RESID 616 (P): HA 4.416 4.416 4.305 0.111 RESID 616 (P): C 177.062 177.062 176.372 0.690 RESID 616 (P): CA 63.037 63.037 63.449 -0.412 RESID 616 (P): CB 32.164 32.164 31.691 0.473 RESID 617 (V): N 119.919 119.919 120.781 -0.862 RESID 617 (V): HA 4.041 4.041 3.962 0.079 RESID 617 (V): C 175.491 175.491 175.909 -0.418 RESID 617 (V): CA 62.085 62.085 62.374 -0.289 RESID 617 (V): CB 32.975 32.975 32.060 0.915 RESID 617 (V): H 8.207 8.207 7.530 0.677 RESID 618 (D): N 123.606 123.606 126.172 -2.566 RESID 618 (D): HA 4.546 4.546 4.347 0.199 RESID 618 (D): C 175.875 175.875 176.033 -0.158 RESID 618 (D): CA 53.977 53.977 53.425 0.552 RESID 618 (D): CB 41.472 41.472 41.677 -0.205 RESID 618 (D): H 8.264 8.264 8.193 0.071 RESID 619 (F): N 121.642 121.642 119.895 1.747 RESID 619 (F): HA 4.578 4.578 4.386 0.192 RESID 619 (F): C 175.905 175.905 175.740 0.165 RESID 619 (F): CA 57.977 57.977 58.020 -0.042 RESID 619 (F): CB 39.363 39.363 37.476 1.887 RESID 619 (F): H 8.263 8.263 8.403 -0.140 RESID 620 (S): N 117.019 117.019 118.317 -1.298 RESID 620 (S): HA 4.325 4.325 4.387 -0.062 RESID 620 (S): C 173.926 173.926 174.872 -0.946 RESID 620 (S): CA 58.935 58.935 58.447 0.488 RESID 620 (S): CB 63.804 63.804 64.129 -0.325 RESID 620 (S): H 8.274 8.274 7.978 0.296 RESID 621 (D): N 121.939 121.939 125.106 -3.167 RESID 621 (D): HA 4.596 4.596 4.741 -0.145 RESID 621 (D): C 175.540 175.540 175.503 0.037 RESID 621 (D): CA 54.099 54.099 54.449 -0.350 RESID 621 (D): CB 41.098 41.098 41.467 -0.368 RESID 621 (D): H 8.218 8.218 8.348 -0.130 RESID 622 (L): N 122.946 122.946 119.130 3.816 RESID 622 (L): HA 4.513 4.513 4.872 -0.359 RESID 622 (L): CA 52.999 52.999 53.162 -0.163 RESID 622 (L): CB 41.847 41.847 42.077 -0.230 RESID 622 (L): H 7.900 7.900 8.118 -0.218 RESID 623 (P): HA 4.335 4.335 4.579 -0.244 RESID 623 (P): C 176.233 176.233 175.438 0.795 RESID 623 (P): CA 62.969 62.969 63.712 -0.743 RESID 623 (P): CB 31.645 31.645 32.176 -0.531 RESID 624 (W): N 122.332 122.332 124.791 -2.459 RESID 624 (W): HA 4.903 4.903 4.722 0.181 RESID 624 (W): CA 54.676 54.676 55.915 -1.239 RESID 624 (W): CB 29.101 29.101 29.783 -0.682 RESID 624 (W): H 7.967 7.967 8.470 -0.503 RESID 625 (P): HA 4.400 4.400 4.598 -0.198 RESID 625 (P): C 175.842 175.842 175.182 0.660 RESID 625 (P): CA 63.221 63.221 63.090 0.131 RESID 625 (P): CB 31.812 31.812 30.240 1.572 N HA C CA CB H RESID 575 (D): 0.815 ----- ----- -0.381 0.390 -0.322 RESID 576 (P): ----- 0.367 0.767 0.470 0.071 ----- RESID 577 (E): -1.330 -0.043 -0.344 -0.530 -0.049 -0.181 RESID 578 (F): 4.382 -0.258 0.365 1.744 -0.208 0.995 RESID 579 (I): 0.691 0.059 -0.463 -0.551 1.839 -0.990 RESID 580 (G): -4.252 ----- 0.234 0.401 ----- -0.135 RESID 581 (I): -3.424 -0.046 0.505 0.343 -0.529 0.316 RESID 582 (D): -5.544 -0.217 0.215 0.439 -0.270 -0.073 RESID 583 (M): -3.086 -0.155 0.263 0.669 -1.101 -0.136 RESID 584 (I): -3.259 -0.081 0.425 0.326 1.639 -0.216 RESID 585 (D): -2.680 -0.268 0.250 0.372 -2.128 -0.295 RESID 586 (N): -1.128 0.107 -0.445 -0.194 0.423 -0.352 RESID 587 (D): 1.060 0.166 -1.236 -1.546 0.764 0.059 RESID 588 (Q): 1.845 0.115 -0.793 -1.050 0.016 0.622 RESID 589 (G): 3.246 ----- 0.221 0.319 ----- -0.126 RESID 590 (S): -0.696 0.028 -0.310 0.401 0.509 0.187 RESID 591 (S): -5.105 -0.076 0.173 0.006 -0.218 -0.223 RESID 592 (S): -1.091 ----- ----- -0.460 0.558 -0.065 RESID 593 (P): ----- 0.069 0.958 -0.085 -0.283 ----- RESID 594 (S): -1.405 -0.019 -1.212 -1.132 0.092 0.198 RESID 595 (N): -0.675 0.158 -1.752 -2.090 0.910 -0.336 RESID 596 (D): 2.704 0.039 -1.653 -1.460 1.061 -0.518 RESID 597 (E): 1.408 0.075 -0.442 -1.445 0.284 0.780 RESID 598 (A): 2.741 ----- -0.085 -0.818 0.247 0.545 RESID 599 (A): 1.828 0.115 -1.002 -0.980 0.009 0.583 RESID 600 (M): -0.944 0.210 -1.236 -1.135 0.124 -0.007 RESID 601 (A): 3.139 0.089 0.030 -0.757 1.123 0.507 RESID 602 (V): 0.626 0.147 -0.686 -1.085 0.891 0.555 RESID 603 (I): 3.151 0.330 -0.473 -2.445 0.410 0.392 RESID 604 (M): 5.536 0.205 0.878 -1.377 -0.335 0.929 RESID 605 (S): 3.552 -0.266 1.506 0.671 -0.646 0.698 RESID 606 (L): 0.815 -0.145 1.285 1.317 -0.729 -0.272 RESID 607 (L): 0.436 -0.033 1.209 0.730 -0.284 0.518 RESID 608 (E): -5.948 -0.255 0.654 1.038 0.740 -0.678 RESID 609 (A): -3.195 0.233 -1.003 -2.137 0.117 0.000 RESID 610 (D): 1.521 0.155 -0.735 -1.173 1.789 -0.252 RESID 611 (A): 3.569 ----- -0.374 -0.116 0.142 0.829 RESID 612 (G): 1.587 ----- -0.027 -0.116 ----- 0.458 RESID 613 (L): 0.723 0.047 0.639 0.561 0.258 0.113 RESID 614 (G): 1.546 ----- -0.591 0.373 ----- -0.157 RESID 615 (G): -0.140 ----- ----- 0.772 ----- 0.216 RESID 616 (P): ----- 0.111 0.690 -0.412 0.473 ----- RESID 617 (V): -0.862 0.079 -0.418 -0.289 0.915 0.677 RESID 618 (D): -2.566 0.199 -0.158 0.552 -0.205 0.071 RESID 619 (F): 1.747 0.192 0.165 -0.042 1.887 -0.140 RESID 620 (S): -1.298 -0.062 -0.946 0.488 -0.325 0.296 RESID 621 (D): -3.167 -0.145 0.037 -0.350 -0.368 -0.130 RESID 622 (L): 3.816 -0.359 ----- -0.163 -0.230 -0.218 RESID 623 (P): ----- -0.244 0.795 -0.743 -0.531 ----- RESID 624 (W): -2.459 0.181 ----- -1.239 -0.682 -0.503 RESID 625 (P): ----- -0.198 0.660 0.131 1.572 ----- DATA CS_STAT_INFO N RMS: 2.748 ppm Count: 47 Average Difference: 0.082 +/- 2.777 ppm DATA CS_STAT_INFO HA RMS: 0.230 ppm Count: 51 Average Difference: -0.027 +/- 0.231 ppm DATA CS_STAT_INFO C RMS: 0.769 ppm Count: 47 Average Difference: 0.064 +/- 0.774 ppm DATA CS_STAT_INFO CA RMS: 0.935 ppm Count: 52 Average Difference: 0.273 +/- 0.903 ppm DATA CS_STAT_INFO CB RMS: 0.824 ppm Count: 47 Average Difference: -0.199 +/- 0.808 ppm DATA CS_STAT_INFO HN RMS: 0.451 ppm Count: 47 Average Difference: -0.096 +/- 0.445 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 121.380 -3.430 RESID 574 (M): HA 4.485 4.485 4.639 -0.154 RESID 574 (M): C 175.669 175.669 175.455 0.214 RESID 574 (M): CA 54.944 54.944 54.837 0.107 RESID 574 (M): CB 32.476 32.476 33.216 -0.740 RESID 574 (M): H 8.461 8.461 8.264 0.197 RESID 575 (D): N 122.898 122.898 121.996 0.902 RESID 575 (D): CA 52.807 52.807 53.238 -0.431 RESID 575 (D): CB 40.926 40.926 41.039 -0.113 RESID 575 (D): H 8.101 8.101 8.606 -0.505 RESID 576 (P): HA 4.344 4.344 4.389 -0.045 RESID 576 (P): C 177.044 177.044 176.252 0.792 RESID 576 (P): CA 63.623 63.623 63.630 -0.007 RESID 576 (P): CB 32.082 32.082 32.193 -0.111 RESID 577 (E): N 119.542 119.542 117.753 1.789 RESID 577 (E): HA 4.122 4.122 4.006 0.116 RESID 577 (E): C 176.229 176.229 176.393 -0.164 RESID 577 (E): CA 56.941 56.941 57.512 -0.571 RESID 577 (E): CB 30.073 30.073 29.576 0.497 RESID 577 (E): H 8.524 8.524 8.270 0.254 RESID 578 (F): N 120.435 120.435 116.854 3.581 RESID 578 (F): HA 4.605 4.605 4.689 -0.084 RESID 578 (F): C 175.385 175.385 175.212 0.173 RESID 578 (F): CA 57.624 57.624 56.831 0.793 RESID 578 (F): CB 39.740 39.740 41.557 -1.817 RESID 578 (F): H 8.076 8.076 7.415 0.661 RESID 579 (I): N 123.348 123.348 124.582 -1.234 RESID 579 (I): HA 4.089 4.089 4.154 -0.065 RESID 579 (I): C 176.118 176.118 176.605 -0.487 RESID 579 (I): CA 61.181 61.181 61.257 -0.076 RESID 579 (I): CB 38.751 38.751 37.276 1.475 RESID 579 (I): H 7.917 7.917 8.627 -0.710 RESID 580 (G): N 112.431 112.431 115.127 -2.696 RESID 580 (G): C 173.918 173.918 174.150 -0.232 RESID 580 (G): CA 45.395 45.395 44.376 1.019 RESID 580 (G): H 8.051 8.051 8.015 0.036 RESID 581 (I): N 119.415 119.415 122.163 -2.748 RESID 581 (I): HA 4.176 4.176 4.119 0.057 RESID 581 (I): C 175.785 175.785 175.518 0.267 RESID 581 (I): CA 61.159 61.159 61.034 0.125 RESID 581 (I): CB 39.139 39.139 37.201 1.938 RESID 581 (I): H 7.925 7.925 8.494 -0.569 RESID 582 (D): N 123.440 123.440 128.135 -4.695 RESID 582 (D): HA 4.565 4.565 4.627 -0.062 RESID 582 (D): C 175.891 175.891 175.793 0.098 RESID 582 (D): CA 54.394 54.394 54.355 0.039 RESID 582 (D): CB 41.070 41.070 41.611 -0.541 RESID 582 (D): H 8.428 8.428 8.404 0.024 RESID 583 (M): N 120.813 120.813 121.595 -0.782 RESID 583 (M): HA 4.458 4.458 4.476 -0.018 RESID 583 (M): C 175.962 175.962 176.385 -0.423 RESID 583 (M): CA 55.401 55.401 55.625 -0.224 RESID 583 (M): CB 32.942 32.942 32.819 0.124 RESID 583 (M): H 8.207 8.207 8.294 -0.087 RESID 584 (I): N 122.088 122.088 120.336 1.752 RESID 584 (I): HA 4.113 4.113 4.734 -0.621 RESID 584 (I): C 175.758 175.758 174.623 1.135 RESID 584 (I): CA 61.193 61.193 60.150 1.043 RESID 584 (I): CB 38.815 38.815 41.260 -2.445 RESID 584 (I): H 8.090 8.090 8.266 -0.176 RESID 585 (D): N 124.211 124.211 121.604 2.607 RESID 585 (D): HA 4.603 4.603 4.606 -0.003 RESID 585 (D): C 175.880 175.880 175.259 0.621 RESID 585 (D): CA 54.213 54.213 53.291 0.922 RESID 585 (D): CB 41.175 41.175 40.302 0.873 RESID 585 (D): H 8.395 8.395 8.504 -0.109 RESID 586 (N): N 119.932 119.932 118.783 1.149 RESID 586 (N): HA 4.681 4.681 4.635 0.046 RESID 586 (N): C 175.085 175.085 175.866 -0.781 RESID 586 (N): CA 53.488 53.488 53.364 0.124 RESID 586 (N): CB 39.212 39.212 38.564 0.648 RESID 586 (N): H 8.362 8.362 8.491 -0.129 RESID 587 (D): N 120.991 120.991 119.849 1.142 RESID 587 (D): HA 4.584 4.584 4.406 0.178 RESID 587 (D): C 176.594 176.594 177.630 -1.036 RESID 587 (D): CA 54.770 54.770 56.283 -1.513 RESID 587 (D): CB 41.113 41.113 40.296 0.817 RESID 587 (D): H 8.417 8.417 8.468 -0.051 RESID 588 (Q): N 120.536 120.536 118.814 1.722 RESID 588 (Q): HA 4.276 4.276 4.183 0.093 RESID 588 (Q): C 176.825 176.825 176.794 0.031 RESID 588 (Q): CA 56.197 56.197 56.687 -0.490 RESID 588 (Q): CB 29.189 29.189 29.214 -0.025 RESID 588 (Q): H 8.351 8.351 7.959 0.392 RESID 589 (G): N 109.481 109.481 107.128 2.353 RESID 589 (G): C 174.353 174.353 174.466 -0.113 RESID 589 (G): CA 45.495 45.495 44.843 0.652 RESID 589 (G): H 8.440 8.440 7.756 0.684 RESID 590 (S): N 115.518 115.518 115.804 -0.286 RESID 590 (S): HA 4.493 4.493 4.461 0.032 RESID 590 (S): C 174.643 174.643 173.980 0.663 RESID 590 (S): CA 58.215 58.215 58.990 -0.775 RESID 590 (S): CB 63.883 63.883 64.040 -0.157 RESID 590 (S): H 8.187 8.187 8.443 -0.256 RESID 591 (S): N 117.781 117.781 115.699 2.082 RESID 591 (S): HA 4.518 4.518 4.604 -0.086 RESID 591 (S): C 174.128 174.128 173.173 0.955 RESID 591 (S): CA 58.151 58.151 57.345 0.806 RESID 591 (S): CB 63.838 63.838 64.326 -0.488 RESID 591 (S): H 8.362 8.362 8.080 0.282 RESID 592 (S): N 118.898 118.898 119.323 -0.425 RESID 592 (S): CA 56.483 56.483 57.794 -1.311 RESID 592 (S): CB 63.507 63.507 62.758 0.749 RESID 592 (S): H 8.336 8.336 8.192 0.144 RESID 593 (P): HA 4.459 4.459 4.565 -0.106 RESID 593 (P): C 177.037 177.037 175.837 1.200 RESID 593 (P): CA 63.337 63.337 63.274 0.063 RESID 593 (P): CB 32.146 32.146 31.836 0.310 RESID 594 (S): N 116.126 116.126 118.809 -2.683 RESID 594 (S): HA 4.405 4.405 4.439 -0.034 RESID 594 (S): C 174.478 174.478 175.322 -0.844 RESID 594 (S): CA 58.283 58.283 59.233 -0.950 RESID 594 (S): CB 63.781 63.781 63.833 -0.052 RESID 594 (S): H 8.436 8.436 8.595 -0.159 RESID 595 (N): N 120.920 120.920 120.754 0.166 RESID 595 (N): HA 4.711 4.711 4.800 -0.089 RESID 595 (N): C 175.089 175.089 175.710 -0.621 RESID 595 (N): CA 53.483 53.483 52.610 0.873 RESID 595 (N): CB 39.060 39.060 38.465 0.595 RESID 595 (N): H 8.460 8.460 8.783 -0.323 RESID 596 (D): N 121.047 121.047 118.618 2.429 RESID 596 (D): HA 4.562 4.562 4.396 0.166 RESID 596 (D): C 176.666 176.666 177.973 -1.307 RESID 596 (D): CA 54.776 54.776 56.431 -1.655 RESID 596 (D): CB 41.079 41.079 40.361 0.718 RESID 596 (D): H 8.304 8.304 8.657 -0.353 RESID 597 (E): N 121.766 121.766 119.893 1.873 RESID 597 (E): HA 4.108 4.108 4.113 -0.005 RESID 597 (E): C 177.474 177.474 177.816 -0.342 RESID 597 (E): CA 57.983 57.983 58.859 -0.876 RESID 597 (E): CB 29.907 29.907 29.453 0.455 RESID 597 (E): H 8.386 8.386 7.779 0.607 RESID 598 (A): N 123.873 123.873 121.236 2.637 RESID 598 (A): C 178.598 178.598 179.966 -1.368 RESID 598 (A): CA 53.540 53.540 54.555 -1.015 RESID 598 (A): CB 18.651 18.651 17.969 0.682 RESID 598 (A): H 8.238 8.238 7.490 0.748 RESID 599 (A): N 122.041 122.041 121.978 0.063 RESID 599 (A): HA 4.225 4.225 4.093 0.132 RESID 599 (A): C 178.877 178.877 179.686 -0.809 RESID 599 (A): CA 53.382 53.382 54.759 -1.377 RESID 599 (A): CB 18.779 18.779 18.474 0.305 RESID 599 (A): H 8.017 8.017 7.451 0.566 RESID 600 (M): N 118.403 118.403 115.267 3.136 RESID 600 (M): HA 4.386 4.386 4.421 -0.035 RESID 600 (M): C 176.628 176.628 177.658 -1.030 RESID 600 (M): CA 56.058 56.058 55.014 1.044 RESID 600 (M): CB 32.504 32.504 31.128 1.376 RESID 600 (M): H 8.096 8.096 7.704 0.392 RESID 601 (A): N 123.911 123.911 122.815 1.096 RESID 601 (A): HA 4.228 4.228 4.188 0.040 RESID 601 (A): C 178.582 178.582 179.066 -0.484 RESID 601 (A): CA 53.415 53.415 54.242 -0.827 RESID 601 (A): CB 18.732 18.732 18.212 0.520 RESID 601 (A): H 8.049 8.049 7.626 0.423 RESID 602 (V): N 119.320 119.320 115.935 3.385 RESID 602 (V): HA 3.938 3.938 3.813 0.125 RESID 602 (V): C 176.902 176.902 177.067 -0.165 RESID 602 (V): CA 63.561 63.561 65.065 -1.504 RESID 602 (V): CB 32.473 32.473 30.856 1.617 RESID 602 (V): H 7.844 7.844 7.377 0.467 RESID 603 (I): N 123.836 123.836 120.174 3.662 RESID 603 (I): HA 3.994 3.994 3.778 0.216 RESID 603 (I): C 177.039 177.039 177.524 -0.485 RESID 603 (I): CA 62.259 62.259 63.703 -1.444 RESID 603 (I): CB 38.292 38.292 37.554 0.738 RESID 603 (I): H 8.003 8.003 7.407 0.596 RESID 604 (M): N 122.698 122.698 117.836 4.862 RESID 604 (M): HA 4.412 4.412 4.308 0.104 RESID 604 (M): C 176.884 176.884 176.315 0.569 RESID 604 (M): CA 56.136 56.136 56.111 0.025 RESID 604 (M): CB 32.466 32.466 32.301 0.165 RESID 604 (M): H 8.414 8.414 7.612 0.802 RESID 605 (S): N 116.666 116.666 113.728 2.938 RESID 605 (S): HA 4.376 4.376 4.618 -0.242 RESID 605 (S): C 174.920 174.920 173.616 1.304 RESID 605 (S): CA 59.160 59.160 58.265 0.895 RESID 605 (S): CB 63.539 63.539 63.255 0.284 RESID 605 (S): H 8.175 8.175 7.614 0.561 RESID 606 (L): N 123.877 123.877 123.094 0.783 RESID 606 (L): HA 4.329 4.329 4.622 -0.293 RESID 606 (L): C 177.666 177.666 177.279 0.387 RESID 606 (L): CA 55.735 55.735 54.343 1.392 RESID 606 (L): CB 42.208 42.208 42.204 0.004 RESID 606 (L): H 8.098 8.098 8.435 -0.337 RESID 607 (L): N 121.714 121.714 118.644 3.070 RESID 607 (L): HA 4.311 4.311 4.447 -0.136 RESID 607 (L): C 177.811 177.811 177.036 0.775 RESID 607 (L): CA 55.664 55.664 54.349 1.315 RESID 607 (L): CB 42.312 42.312 42.570 -0.258 RESID 607 (L): H 8.015 8.015 7.450 0.565 RESID 608 (E): N 121.023 121.023 120.218 0.805 RESID 608 (E): HA 4.204 4.204 4.265 -0.061 RESID 608 (E): C 176.604 176.604 177.025 -0.421 RESID 608 (E): CA 56.781 56.781 56.263 0.518 RESID 608 (E): CB 30.050 30.050 29.098 0.952 RESID 608 (E): H 8.195 8.195 8.779 -0.584 RESID 609 (A): N 124.285 124.285 130.879 -6.594 RESID 609 (A): HA 4.223 4.223 4.061 0.162 RESID 609 (A): C 177.700 177.700 178.245 -0.545 RESID 609 (A): CA 52.977 52.977 54.811 -1.834 RESID 609 (A): CB 19.185 19.185 18.935 0.250 RESID 609 (A): H 8.156 8.156 8.026 0.130 RESID 610 (D): N 119.248 119.248 118.324 0.924 RESID 610 (D): HA 4.549 4.549 4.451 0.098 RESID 610 (D): C 176.353 176.353 176.973 -0.620 RESID 610 (D): CA 54.344 54.344 55.756 -1.412 RESID 610 (D): CB 41.237 41.237 39.981 1.256 RESID 610 (D): H 8.215 8.215 8.349 -0.134 RESID 611 (A): N 124.813 124.813 120.013 4.800 RESID 611 (A): C 178.431 178.431 178.703 -0.272 RESID 611 (A): CA 53.032 53.032 53.285 -0.253 RESID 611 (A): CB 19.186 19.186 19.170 0.016 RESID 611 (A): H 8.211 8.211 7.631 0.580 RESID 612 (G): N 107.402 107.402 104.998 2.404 RESID 612 (G): C 174.554 174.554 174.335 0.219 RESID 612 (G): CA 45.512 45.512 45.083 0.429 RESID 612 (G): H 8.417 8.417 7.836 0.581 RESID 613 (L): N 121.201 121.201 121.372 -0.171 RESID 613 (L): HA 4.294 4.294 4.244 0.050 RESID 613 (L): C 178.034 178.034 178.109 -0.075 RESID 613 (L): CA 55.410 55.410 55.175 0.235 RESID 613 (L): CB 42.337 42.337 41.946 0.391 RESID 613 (L): H 8.032 8.032 7.768 0.264 RESID 614 (G): N 109.395 109.395 109.016 0.379 RESID 614 (G): C 174.274 174.274 175.233 -0.959 RESID 614 (G): CA 45.088 45.088 44.932 0.156 RESID 614 (G): H 8.438 8.438 8.837 -0.399 RESID 615 (G): N 108.795 108.795 108.712 0.083 RESID 615 (G): CA 44.453 44.453 44.400 0.053 RESID 615 (G): H 8.048 8.048 7.479 0.569 RESID 616 (P): HA 4.416 4.416 4.342 0.074 RESID 616 (P): C 177.062 177.062 175.922 1.140 RESID 616 (P): CA 63.037 63.037 64.249 -1.212 RESID 616 (P): CB 32.164 32.164 31.872 0.292 RESID 617 (V): N 119.919 119.919 115.461 4.458 RESID 617 (V): HA 4.041 4.041 4.477 -0.436 RESID 617 (V): C 175.491 175.491 174.030 1.461 RESID 617 (V): CA 62.085 62.085 59.938 2.147 RESID 617 (V): CB 32.975 32.975 34.640 -1.665 RESID 617 (V): H 8.207 8.207 7.356 0.851 RESID 618 (D): N 123.606 123.606 120.189 3.417 RESID 618 (D): HA 4.546 4.546 4.914 -0.368 RESID 618 (D): C 175.875 175.875 175.744 0.131 RESID 618 (D): CA 53.977 53.977 53.145 0.832 RESID 618 (D): CB 41.472 41.472 42.944 -1.472 RESID 618 (D): H 8.264 8.264 8.114 0.150 RESID 619 (F): N 121.642 121.642 120.723 0.919 RESID 619 (F): HA 4.578 4.578 4.536 0.042 RESID 619 (F): C 175.905 175.905 176.245 -0.340 RESID 619 (F): CA 57.977 57.977 58.193 -0.216 RESID 619 (F): CB 39.363 39.363 39.591 -0.228 RESID 619 (F): H 8.263 8.263 7.968 0.295 RESID 620 (S): N 117.019 117.019 118.555 -1.536 RESID 620 (S): HA 4.325 4.325 4.147 0.178 RESID 620 (S): C 173.926 173.926 173.678 0.248 RESID 620 (S): CA 58.935 58.935 58.424 0.511 RESID 620 (S): CB 63.804 63.804 63.950 -0.145 RESID 620 (S): H 8.274 8.274 7.450 0.824 RESID 621 (D): N 121.939 121.939 124.757 -2.818 RESID 621 (D): HA 4.596 4.596 4.715 -0.119 RESID 621 (D): C 175.540 175.540 176.573 -1.033 RESID 621 (D): CA 54.099 54.099 53.880 0.219 RESID 621 (D): CB 41.098 41.098 40.881 0.217 RESID 621 (D): H 8.218 8.218 8.603 -0.385 RESID 622 (L): N 122.946 122.946 121.058 1.888 RESID 622 (L): HA 4.513 4.513 4.115 0.398 RESID 622 (L): CA 52.999 52.999 57.022 -4.023 RESID 622 (L): CB 41.847 41.847 40.270 1.577 RESID 622 (L): H 7.900 7.900 7.348 0.552 RESID 623 (P): HA 4.335 4.335 4.525 -0.190 RESID 623 (P): C 176.233 176.233 175.957 0.276 RESID 623 (P): CA 62.969 62.969 62.352 0.617 RESID 623 (P): CB 31.645 31.645 32.215 -0.570 RESID 624 (W): N 122.332 122.332 121.916 0.416 RESID 624 (W): HA 4.903 4.903 4.606 0.297 RESID 624 (W): CA 54.676 54.676 55.520 -0.844 RESID 624 (W): CB 29.101 29.101 28.593 0.508 RESID 624 (W): H 7.967 7.967 8.485 -0.518 RESID 625 (P): HA 4.400 4.400 4.392 0.008 RESID 625 (P): C 175.842 175.842 176.112 -0.270 RESID 625 (P): CA 63.221 63.221 62.508 0.713 RESID 625 (P): CB 31.812 31.812 32.417 -0.605 N HA C CA CB H RESID 575 (D): 0.902 ----- ----- -0.431 -0.113 -0.505 RESID 576 (P): ----- -0.045 0.792 -0.007 -0.111 ----- RESID 577 (E): 1.789 0.116 -0.164 -0.571 0.497 0.254 RESID 578 (F): 3.581 -0.084 0.173 0.793 -1.817 0.661 RESID 579 (I): -1.234 -0.065 -0.487 -0.076 1.475 -0.710 RESID 580 (G): -2.696 ----- -0.232 1.019 ----- 0.036 RESID 581 (I): -2.748 0.057 0.267 0.125 1.938 -0.569 RESID 582 (D): -4.695 -0.062 0.098 0.039 -0.541 0.024 RESID 583 (M): -0.782 -0.018 -0.423 -0.224 0.124 -0.087 RESID 584 (I): 1.752 -0.621 1.135 1.043 -2.445 -0.176 RESID 585 (D): 2.607 -0.003 0.621 0.922 0.873 -0.109 RESID 586 (N): 1.149 0.046 -0.781 0.124 0.648 -0.129 RESID 587 (D): 1.142 0.178 -1.036 -1.513 0.817 -0.051 RESID 588 (Q): 1.722 0.093 0.031 -0.490 -0.025 0.392 RESID 589 (G): 2.353 ----- -0.113 0.652 ----- 0.684 RESID 590 (S): -0.286 0.032 0.663 -0.775 -0.157 -0.256 RESID 591 (S): 2.082 -0.086 0.955 0.806 -0.488 0.282 RESID 592 (S): -0.425 ----- ----- -1.311 0.749 0.144 RESID 593 (P): ----- -0.106 1.200 0.063 0.310 ----- RESID 594 (S): -2.683 -0.034 -0.844 -0.950 -0.052 -0.159 RESID 595 (N): 0.166 -0.089 -0.621 0.873 0.595 -0.323 RESID 596 (D): 2.429 0.166 -1.307 -1.655 0.718 -0.353 RESID 597 (E): 1.873 -0.005 -0.342 -0.876 0.455 0.607 RESID 598 (A): 2.637 ----- -1.368 -1.015 0.682 0.748 RESID 599 (A): 0.063 0.132 -0.809 -1.377 0.305 0.566 RESID 600 (M): 3.136 -0.035 -1.030 1.044 1.376 0.392 RESID 601 (A): 1.096 0.040 -0.484 -0.827 0.520 0.423 RESID 602 (V): 3.385 0.125 -0.165 -1.504 1.617 0.467 RESID 603 (I): 3.662 0.216 -0.485 -1.444 0.738 0.596 RESID 604 (M): 4.862 0.104 0.569 0.025 0.165 0.802 RESID 605 (S): 2.938 -0.242 1.304 0.895 0.284 0.561 RESID 606 (L): 0.783 -0.293 0.387 1.392 0.004 -0.337 RESID 607 (L): 3.070 -0.136 0.775 1.315 -0.258 0.565 RESID 608 (E): 0.805 -0.061 -0.421 0.518 0.952 -0.584 RESID 609 (A): -6.594 0.162 -0.545 -1.834 0.250 0.130 RESID 610 (D): 0.924 0.098 -0.620 -1.412 1.256 -0.134 RESID 611 (A): 4.800 ----- -0.272 -0.253 0.016 0.580 RESID 612 (G): 2.404 ----- 0.219 0.429 ----- 0.581 RESID 613 (L): -0.171 0.050 -0.075 0.235 0.391 0.264 RESID 614 (G): 0.379 ----- -0.959 0.156 ----- -0.399 RESID 615 (G): 0.083 ----- ----- 0.053 ----- 0.569 RESID 616 (P): ----- 0.074 1.140 -1.212 0.292 ----- RESID 617 (V): 4.458 -0.436 1.461 2.147 -1.665 0.851 RESID 618 (D): 3.417 -0.368 0.131 0.832 -1.472 0.150 RESID 619 (F): 0.919 0.042 -0.340 -0.216 -0.228 0.295 RESID 620 (S): -1.536 0.178 0.248 0.511 -0.145 0.824 RESID 621 (D): -2.818 -0.119 -1.033 0.219 0.217 -0.385 RESID 622 (L): 1.888 0.398 ----- -4.023 1.577 0.552 RESID 623 (P): ----- -0.190 0.276 0.617 -0.570 ----- RESID 624 (W): 0.416 0.297 ----- -0.844 0.508 -0.518 RESID 625 (P): ----- 0.008 -0.270 0.713 -0.605 ----- DATA CS_STAT_INFO N RMS: 2.591 ppm Count: 47 Average Difference: -0.842 +/- 2.476 ppm DATA CS_STAT_INFO HA RMS: 0.205 ppm Count: 51 Average Difference: -0.022 +/- 0.206 ppm DATA CS_STAT_INFO C RMS: 0.714 ppm Count: 47 Average Difference: 0.055 +/- 0.720 ppm DATA CS_STAT_INFO CA RMS: 1.072 ppm Count: 52 Average Difference: 0.138 +/- 1.073 ppm DATA CS_STAT_INFO CB RMS: 0.894 ppm Count: 47 Average Difference: -0.190 +/- 0.883 ppm DATA CS_STAT_INFO HN RMS: 0.464 ppm Count: 47 Average Difference: -0.158 +/- 0.441 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 574 (M): N 117.950 117.950 121.943 -3.993 RESID 574 (M): HA 4.485 4.485 4.580 -0.095 RESID 574 (M): C 175.669 175.669 176.037 -0.368 RESID 574 (M): CA 54.944 54.944 54.867 0.077 RESID 574 (M): CB 32.476 32.476 33.086 -0.610 RESID 574 (M): H 8.461 8.461 8.223 0.239 RESID 575 (D): N 122.898 122.898 122.393 0.505 RESID 575 (D): CA 52.807 52.807 53.233 -0.426 RESID 575 (D): CB 40.926 40.926 41.102 -0.177 RESID 575 (D): H 8.101 8.101 8.399 -0.298 RESID 576 (P): HA 4.344 4.344 4.412 -0.068 RESID 576 (P): C 177.044 177.044 177.027 0.017 RESID 576 (P): CA 63.623 63.623 64.070 -0.447 RESID 576 (P): CB 32.082 32.082 32.229 -0.147 RESID 577 (E): N 119.542 119.542 115.525 4.017 RESID 577 (E): HA 4.122 4.122 4.386 -0.264 RESID 577 (E): C 176.229 176.229 175.021 1.208 RESID 577 (E): CA 56.941 56.941 55.840 1.101 RESID 577 (E): CB 30.073 30.073 29.906 0.167 RESID 577 (E): H 8.524 8.524 8.329 0.195 RESID 578 (F): N 120.435 120.435 123.184 -2.749 RESID 578 (F): HA 4.605 4.605 4.467 0.138 RESID 578 (F): C 175.385 175.385 175.537 -0.152 RESID 578 (F): CA 57.624 57.624 57.781 -0.157 RESID 578 (F): CB 39.740 39.740 39.628 0.112 RESID 578 (F): H 8.076 8.076 7.782 0.294 RESID 579 (I): N 123.348 123.348 128.127 -4.779 RESID 579 (I): HA 4.089 4.089 3.913 0.176 RESID 579 (I): C 176.118 176.118 176.336 -0.218 RESID 579 (I): CA 61.181 61.181 60.316 0.865 RESID 579 (I): CB 38.751 38.751 35.051 3.700 RESID 579 (I): H 7.917 7.917 7.712 0.205 RESID 580 (G): N 112.431 112.431 115.057 -2.626 RESID 580 (G): C 173.918 173.918 174.827 -0.909 RESID 580 (G): CA 45.395 45.395 43.835 1.560 RESID 580 (G): H 8.051 8.051 7.908 0.143 RESID 581 (I): N 119.415 119.415 120.438 -1.023 RESID 581 (I): HA 4.176 4.176 3.920 0.256 RESID 581 (I): C 175.785 175.785 174.971 0.814 RESID 581 (I): CA 61.159 61.159 61.633 -0.474 RESID 581 (I): CB 39.139 39.139 36.602 2.537 RESID 581 (I): H 7.925 7.925 8.381 -0.456 RESID 582 (D): N 123.440 123.440 126.353 -2.913 RESID 582 (D): HA 4.565 4.565 4.699 -0.134 RESID 582 (D): C 175.891 175.891 175.487 0.404 RESID 582 (D): CA 54.394 54.394 53.528 0.866 RESID 582 (D): CB 41.070 41.070 41.755 -0.686 RESID 582 (D): H 8.428 8.428 8.240 0.188 RESID 583 (M): N 120.813 120.813 123.465 -2.652 RESID 583 (M): HA 4.458 4.458 4.375 0.083 RESID 583 (M): C 175.962 175.962 176.265 -0.303 RESID 583 (M): CA 55.401 55.401 55.875 -0.474 RESID 583 (M): CB 32.942 32.942 33.160 -0.217 RESID 583 (M): H 8.207 8.207 8.561 -0.354 RESID 584 (I): N 122.088 122.088 124.807 -2.719 RESID 584 (I): HA 4.113 4.113 4.214 -0.101 RESID 584 (I): C 175.758 175.758 174.949 0.809 RESID 584 (I): CA 61.193 61.193 61.394 -0.201 RESID 584 (I): CB 38.815 38.815 38.564 0.251 RESID 584 (I): H 8.090 8.090 8.328 -0.238 RESID 585 (D): N 124.211 124.211 127.563 -3.352 RESID 585 (D): HA 4.603 4.603 4.667 -0.064 RESID 585 (D): C 175.880 175.880 174.890 0.990 RESID 585 (D): CA 54.213 54.213 53.481 0.732 RESID 585 (D): CB 41.175 41.175 40.690 0.485 RESID 585 (D): H 8.395 8.395 8.551 -0.156 RESID 586 (N): N 119.932 119.932 119.244 0.688 RESID 586 (N): HA 4.681 4.681 4.682 -0.001 RESID 586 (N): C 175.085 175.085 176.492 -1.407 RESID 586 (N): CA 53.488 53.488 53.849 -0.361 RESID 586 (N): CB 39.212 39.212 38.931 0.281 RESID 586 (N): H 8.362 8.362 8.364 -0.002 RESID 587 (D): N 120.991 120.991 119.935 1.056 RESID 587 (D): HA 4.584 4.584 4.534 0.050 RESID 587 (D): C 176.594 176.594 178.249 -1.655 RESID 587 (D): CA 54.770 54.770 55.811 -1.041 RESID 587 (D): CB 41.113 41.113 40.589 0.524 RESID 587 (D): H 8.417 8.417 8.526 -0.109 RESID 588 (Q): N 120.536 120.536 118.415 2.121 RESID 588 (Q): HA 4.276 4.276 4.168 0.108 RESID 588 (Q): C 176.825 176.825 176.672 0.153 RESID 588 (Q): CA 56.197 56.197 56.501 -0.304 RESID 588 (Q): CB 29.189 29.189 29.196 -0.007 RESID 588 (Q): H 8.351 8.351 8.127 0.224 RESID 589 (G): N 109.481 109.481 107.400 2.081 RESID 589 (G): C 174.353 174.353 173.823 0.530 RESID 589 (G): CA 45.495 45.495 45.158 0.337 RESID 589 (G): H 8.440 8.440 8.185 0.255 RESID 590 (S): N 115.518 115.518 114.382 1.136 RESID 590 (S): HA 4.493 4.493 4.357 0.136 RESID 590 (S): C 174.643 174.643 174.163 0.480 RESID 590 (S): CA 58.215 58.215 59.088 -0.873 RESID 590 (S): CB 63.883 63.883 63.845 0.038 RESID 590 (S): H 8.187 8.187 8.074 0.113 RESID 591 (S): N 117.781 117.781 119.648 -1.867 RESID 591 (S): HA 4.518 4.518 4.654 -0.136 RESID 591 (S): C 174.128 174.128 173.167 0.961 RESID 591 (S): CA 58.151 58.151 57.670 0.481 RESID 591 (S): CB 63.838 63.838 64.308 -0.470 RESID 591 (S): H 8.362 8.362 8.338 0.024 RESID 592 (S): N 118.898 118.898 118.592 0.306 RESID 592 (S): CA 56.483 56.483 55.109 1.374 RESID 592 (S): CB 63.507 63.507 63.155 0.352 RESID 592 (S): H 8.336 8.336 8.598 -0.262 RESID 593 (P): HA 4.459 4.459 4.353 0.106 RESID 593 (P): C 177.037 177.037 178.006 -0.969 RESID 593 (P): CA 63.337 63.337 64.559 -1.222 RESID 593 (P): CB 32.146 32.146 32.032 0.114 RESID 594 (S): N 116.126 116.126 111.805 4.321 RESID 594 (S): HA 4.405 4.405 4.375 0.030 RESID 594 (S): C 174.478 174.478 176.845 -2.367 RESID 594 (S): CA 58.283 58.283 60.776 -2.493 RESID 594 (S): CB 63.781 63.781 62.898 0.883 RESID 594 (S): H 8.436 8.436 8.371 0.065 RESID 595 (N): N 120.920 120.920 119.735 1.185 RESID 595 (N): HA 4.711 4.711 4.493 0.218 RESID 595 (N): C 175.089 175.089 177.185 -2.096 RESID 595 (N): CA 53.483 53.483 55.687 -2.204 RESID 595 (N): CB 39.060 39.060 38.563 0.497 RESID 595 (N): H 8.460 8.460 7.650 0.810 RESID 596 (D): N 121.047 121.047 119.967 1.080 RESID 596 (D): HA 4.562 4.562 4.490 0.072 RESID 596 (D): C 176.666 176.666 177.572 -0.906 RESID 596 (D): CA 54.776 54.776 56.359 -1.583 RESID 596 (D): CB 41.079 41.079 39.929 1.150 RESID 596 (D): H 8.304 8.304 7.881 0.423 RESID 597 (E): N 121.766 121.766 120.128 1.638 RESID 597 (E): HA 4.108 4.108 4.013 0.095 RESID 597 (E): C 177.474 177.474 178.324 -0.850 RESID 597 (E): CA 57.983 57.983 58.802 -0.819 RESID 597 (E): CB 29.907 29.907 29.420 0.487 RESID 597 (E): H 8.386 8.386 7.677 0.709 RESID 598 (A): N 123.873 123.873 121.798 2.075 RESID 598 (A): C 178.598 178.598 179.896 -1.298 RESID 598 (A): CA 53.540 53.540 54.970 -1.430 RESID 598 (A): CB 18.651 18.651 18.126 0.525 RESID 598 (A): H 8.238 8.238 7.738 0.500 RESID 599 (A): N 122.041 122.041 121.465 0.576 RESID 599 (A): HA 4.225 4.225 4.123 0.102 RESID 599 (A): C 178.877 178.877 179.763 -0.886 RESID 599 (A): CA 53.382 53.382 54.622 -1.240 RESID 599 (A): CB 18.779 18.779 18.416 0.363 RESID 599 (A): H 8.017 8.017 7.609 0.408 RESID 600 (M): N 118.403 118.403 116.409 1.994 RESID 600 (M): HA 4.386 4.386 4.289 0.097 RESID 600 (M): C 176.628 176.628 177.616 -0.988 RESID 600 (M): CA 56.058 56.058 57.331 -1.272 RESID 600 (M): CB 32.504 32.504 32.165 0.339 RESID 600 (M): H 8.096 8.096 7.861 0.235 RESID 601 (A): N 123.911 123.911 123.935 -0.024 RESID 601 (A): HA 4.228 4.228 4.154 0.074 RESID 601 (A): C 178.582 178.582 179.035 -0.453 RESID 601 (A): CA 53.415 53.415 54.474 -1.059 RESID 601 (A): CB 18.732 18.732 17.999 0.733 RESID 601 (A): H 8.049 8.049 7.571 0.478 RESID 602 (V): N 119.320 119.320 119.250 0.070 RESID 602 (V): HA 3.938 3.938 3.740 0.198 RESID 602 (V): C 176.902 176.902 177.177 -0.275 RESID 602 (V): CA 63.561 63.561 64.400 -0.839 RESID 602 (V): CB 32.473 32.473 31.625 0.848 RESID 602 (V): H 7.844 7.844 7.388 0.456 RESID 603 (I): N 123.836 123.836 121.084 2.752 RESID 603 (I): HA 3.994 3.994 3.662 0.332 RESID 603 (I): C 177.039 177.039 177.394 -0.355 RESID 603 (I): CA 62.259 62.259 64.108 -1.849 RESID 603 (I): CB 38.292 38.292 37.957 0.335 RESID 603 (I): H 8.003 8.003 8.018 -0.015 RESID 604 (M): N 122.698 122.698 118.102 4.596 RESID 604 (M): HA 4.412 4.412 4.250 0.162 RESID 604 (M): C 176.884 176.884 176.787 0.097 RESID 604 (M): CA 56.136 56.136 57.553 -1.417 RESID 604 (M): CB 32.466 32.466 32.869 -0.403 RESID 604 (M): H 8.414 8.414 7.675 0.739 RESID 605 (S): N 116.666 116.666 113.850 2.816 RESID 605 (S): HA 4.376 4.376 4.602 -0.226 RESID 605 (S): C 174.920 174.920 173.627 1.293 RESID 605 (S): CA 59.160 59.160 58.012 1.148 RESID 605 (S): CB 63.539 63.539 63.070 0.469 RESID 605 (S): H 8.175 8.175 7.921 0.254 RESID 606 (L): N 123.877 123.877 126.354 -2.477 RESID 606 (L): HA 4.329 4.329 4.560 -0.231 RESID 606 (L): C 177.666 177.666 175.954 1.712 RESID 606 (L): CA 55.735 55.735 55.301 0.434 RESID 606 (L): CB 42.208 42.208 43.141 -0.933 RESID 606 (L): H 8.098 8.098 8.396 -0.298 RESID 607 (L): N 121.714 121.714 122.293 -0.579 RESID 607 (L): HA 4.311 4.311 4.405 -0.094 RESID 607 (L): C 177.811 177.811 176.968 0.843 RESID 607 (L): CA 55.664 55.664 54.821 0.843 RESID 607 (L): CB 42.312 42.312 42.717 -0.404 RESID 607 (L): H 8.015 8.015 7.558 0.457 RESID 608 (E): N 121.023 121.023 127.350 -6.327 RESID 608 (E): HA 4.204 4.204 4.241 -0.037 RESID 608 (E): C 176.604 176.604 176.376 0.228 RESID 608 (E): CA 56.781 56.781 56.117 0.664 RESID 608 (E): CB 30.050 30.050 28.549 1.501 RESID 608 (E): H 8.195 8.195 9.048 -0.853 RESID 609 (A): N 124.285 124.285 128.589 -4.304 RESID 609 (A): HA 4.223 4.223 4.142 0.081 RESID 609 (A): C 177.700 177.700 178.274 -0.574 RESID 609 (A): CA 52.977 52.977 54.246 -1.269 RESID 609 (A): CB 19.185 19.185 18.992 0.193 RESID 609 (A): H 8.156 8.156 8.073 0.083 RESID 610 (D): N 119.248 119.248 118.870 0.378 RESID 610 (D): HA 4.549 4.549 4.425 0.124 RESID 610 (D): C 176.353 176.353 177.238 -0.885 RESID 610 (D): CA 54.344 54.344 56.216 -1.872 RESID 610 (D): CB 41.237 41.237 40.069 1.169 RESID 610 (D): H 8.215 8.215 8.447 -0.232 RESID 611 (A): N 124.813 124.813 121.063 3.750 RESID 611 (A): C 178.431 178.431 178.360 0.071 RESID 611 (A): CA 53.032 53.032 53.395 -0.363 RESID 611 (A): CB 19.186 19.186 19.371 -0.185 RESID 611 (A): H 8.211 8.211 7.409 0.802 RESID 612 (G): N 107.402 107.402 106.127 1.275 RESID 612 (G): C 174.554 174.554 174.435 0.119 RESID 612 (G): CA 45.512 45.512 45.311 0.201 RESID 612 (G): H 8.417 8.417 7.806 0.611 RESID 613 (L): N 121.201 121.201 121.000 0.201 RESID 613 (L): HA 4.294 4.294 4.538 -0.244 RESID 613 (L): C 178.034 178.034 177.655 0.379 RESID 613 (L): CA 55.410 55.410 54.088 1.322 RESID 613 (L): CB 42.337 42.337 42.403 -0.066 RESID 613 (L): H 8.032 8.032 7.891 0.141 RESID 614 (G): N 109.395 109.395 109.971 -0.576 RESID 614 (G): C 174.274 174.274 175.127 -0.853 RESID 614 (G): CA 45.088 45.088 44.597 0.491 RESID 614 (G): H 8.438 8.438 8.811 -0.373 RESID 615 (G): N 108.795 108.795 110.035 -1.240 RESID 615 (G): CA 44.453 44.453 44.246 0.207 RESID 615 (G): H 8.048 8.048 8.024 0.024 RESID 616 (P): HA 4.416 4.416 4.329 0.087 RESID 616 (P): C 177.062 177.062 176.359 0.703 RESID 616 (P): CA 63.037 63.037 63.106 -0.069 RESID 616 (P): CB 32.164 32.164 32.175 -0.011 RESID 617 (V): N 119.919 119.919 123.285 -3.366 RESID 617 (V): HA 4.041 4.041 4.027 0.013 RESID 617 (V): C 175.491 175.491 175.449 0.042 RESID 617 (V): CA 62.085 62.085 63.192 -1.107 RESID 617 (V): CB 32.975 32.975 32.071 0.904 RESID 617 (V): H 8.207 8.207 8.112 0.095 RESID 618 (D): N 123.606 123.606 125.840 -2.234 RESID 618 (D): HA 4.546 4.546 4.382 0.164 RESID 618 (D): C 175.875 175.875 174.823 1.052 RESID 618 (D): CA 53.977 53.977 53.093 0.884 RESID 618 (D): CB 41.472 41.472 41.919 -0.447 RESID 618 (D): H 8.264 8.264 8.119 0.145 RESID 619 (F): N 121.642 121.642 119.445 2.197 RESID 619 (F): HA 4.578 4.578 4.606 -0.028 RESID 619 (F): C 175.905 175.905 176.874 -0.969 RESID 619 (F): CA 57.977 57.977 57.814 0.163 RESID 619 (F): CB 39.363 39.363 39.822 -0.459 RESID 619 (F): H 8.263 8.263 8.155 0.108 RESID 620 (S): N 117.019 117.019 120.387 -3.368 RESID 620 (S): HA 4.325 4.325 4.556 -0.231 RESID 620 (S): C 173.926 173.926 173.858 0.068 RESID 620 (S): CA 58.935 58.935 58.078 0.857 RESID 620 (S): CB 63.804 63.804 63.594 0.210 RESID 620 (S): H 8.274 8.274 8.510 -0.236 RESID 621 (D): N 121.939 121.939 121.557 0.382 RESID 621 (D): HA 4.596 4.596 4.344 0.252 RESID 621 (D): C 175.540 175.540 175.932 -0.392 RESID 621 (D): CA 54.099 54.099 55.199 -1.100 RESID 621 (D): CB 41.098 41.098 40.202 0.896 RESID 621 (D): H 8.218 8.218 8.955 -0.737 RESID 622 (L): N 122.946 122.946 119.161 3.785 RESID 622 (L): HA 4.513 4.513 4.451 0.062 RESID 622 (L): CA 52.999 52.999 56.449 -3.450 RESID 622 (L): CB 41.847 41.847 41.945 -0.098 RESID 622 (L): H 7.900 7.900 7.951 -0.051 RESID 623 (P): HA 4.335 4.335 4.319 0.016 RESID 623 (P): C 176.233 176.233 175.374 0.859 RESID 623 (P): CA 62.969 62.969 62.907 0.062 RESID 623 (P): CB 31.645 31.645 31.911 -0.266 RESID 624 (W): N 122.332 122.332 124.684 -2.352 RESID 624 (W): HA 4.903 4.903 4.926 -0.023 RESID 624 (W): CA 54.676 54.676 55.120 -0.444 RESID 624 (W): CB 29.101 29.101 28.613 0.488 RESID 624 (W): H 7.967 7.967 8.098 -0.131 RESID 625 (P): HA 4.400 4.400 4.134 0.266 RESID 625 (P): C 175.842 175.842 176.978 -1.136 RESID 625 (P): CA 63.221 63.221 64.279 -1.058 RESID 625 (P): CB 31.812 31.812 31.861 -0.049 N HA C CA CB H RESID 575 (D): 0.505 ----- ----- -0.426 -0.177 -0.298 RESID 576 (P): ----- -0.068 0.017 -0.447 -0.147 ----- RESID 577 (E): 4.017 -0.264 1.208 1.101 0.167 0.195 RESID 578 (F): -2.749 0.138 -0.152 -0.157 0.112 0.294 RESID 579 (I): -4.779 0.176 -0.218 0.865 3.700 0.205 RESID 580 (G): -2.626 ----- -0.909 1.560 ----- 0.143 RESID 581 (I): -1.023 0.256 0.814 -0.474 2.537 -0.456 RESID 582 (D): -2.913 -0.134 0.404 0.866 -0.686 0.188 RESID 583 (M): -2.652 0.083 -0.303 -0.474 -0.217 -0.354 RESID 584 (I): -2.719 -0.101 0.809 -0.201 0.251 -0.238 RESID 585 (D): -3.352 -0.064 0.990 0.732 0.485 -0.156 RESID 586 (N): 0.688 -0.001 -1.407 -0.361 0.281 -0.002 RESID 587 (D): 1.056 0.050 -1.655 -1.041 0.524 -0.109 RESID 588 (Q): 2.121 0.108 0.153 -0.304 -0.007 0.224 RESID 589 (G): 2.081 ----- 0.530 0.337 ----- 0.255 RESID 590 (S): 1.136 0.136 0.480 -0.873 0.038 0.113 RESID 591 (S): -1.867 -0.136 0.961 0.481 -0.470 0.024 RESID 592 (S): 0.306 ----- ----- 1.374 0.352 -0.262 RESID 593 (P): ----- 0.106 -0.969 -1.222 0.114 ----- RESID 594 (S): 4.321 0.030 -2.367 -2.493 0.883 0.065 RESID 595 (N): 1.185 0.218 -2.096 -2.204 0.497 0.810 RESID 596 (D): 1.080 0.072 -0.906 -1.583 1.150 0.423 RESID 597 (E): 1.638 0.095 -0.850 -0.819 0.487 0.709 RESID 598 (A): 2.075 ----- -1.298 -1.430 0.525 0.500 RESID 599 (A): 0.576 0.102 -0.886 -1.240 0.363 0.408 RESID 600 (M): 1.994 0.097 -0.988 -1.272 0.339 0.235 RESID 601 (A): -0.024 0.074 -0.453 -1.059 0.733 0.478 RESID 602 (V): 0.070 0.198 -0.275 -0.839 0.848 0.456 RESID 603 (I): 2.752 0.332 -0.355 -1.849 0.335 -0.015 RESID 604 (M): 4.596 0.162 0.097 -1.417 -0.403 0.739 RESID 605 (S): 2.816 -0.226 1.293 1.148 0.469 0.254 RESID 606 (L): -2.477 -0.231 1.712 0.434 -0.933 -0.298 RESID 607 (L): -0.579 -0.094 0.843 0.843 -0.404 0.457 RESID 608 (E): -6.327 -0.037 0.228 0.664 1.501 -0.853 RESID 609 (A): -4.304 0.081 -0.574 -1.269 0.193 0.083 RESID 610 (D): 0.378 0.124 -0.885 -1.872 1.169 -0.232 RESID 611 (A): 3.750 ----- 0.071 -0.363 -0.185 0.802 RESID 612 (G): 1.275 ----- 0.119 0.201 ----- 0.611 RESID 613 (L): 0.201 -0.244 0.379 1.322 -0.066 0.141 RESID 614 (G): -0.576 ----- -0.853 0.491 ----- -0.373 RESID 615 (G): -1.240 ----- ----- 0.207 ----- 0.024 RESID 616 (P): ----- 0.087 0.703 -0.069 -0.011 ----- RESID 617 (V): -3.366 0.013 0.042 -1.107 0.904 0.095 RESID 618 (D): -2.234 0.164 1.052 0.884 -0.447 0.145 RESID 619 (F): 2.197 -0.028 -0.969 0.163 -0.459 0.108 RESID 620 (S): -3.368 -0.231 0.068 0.857 0.210 -0.236 RESID 621 (D): 0.382 0.252 -0.392 -1.100 0.896 -0.737 RESID 622 (L): 3.785 0.062 ----- -3.450 -0.098 -0.051 RESID 623 (P): ----- 0.016 0.859 0.062 -0.266 ----- RESID 624 (W): -2.352 -0.023 ----- -0.444 0.488 -0.131 RESID 625 (P): ----- 0.266 -1.136 -1.058 -0.049 ----- DATA CS_STAT_INFO N RMS: 2.628 ppm Count: 47 Average Difference: 0.182 +/- 2.650 ppm DATA CS_STAT_INFO HA RMS: 0.180 ppm Count: 51 Average Difference: -0.049 +/- 0.175 ppm DATA CS_STAT_INFO C RMS: 0.919 ppm Count: 47 Average Difference: 0.158 +/- 0.915 ppm DATA CS_STAT_INFO CA RMS: 1.129 ppm Count: 52 Average Difference: 0.351 +/- 1.083 ppm DATA CS_STAT_INFO CB RMS: 0.852 ppm Count: 47 Average Difference: -0.317 +/- 0.799 ppm DATA CS_STAT_INFO HN RMS: 0.380 ppm Count: 47 Average Difference: -0.098 +/- 0.371 ppm