For BMRB entry 18840: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.653 -0.120 RESID 503 (P): C 176.777 176.777 176.277 0.500 RESID 503 (P): CA 62.962 62.962 62.200 0.763 RESID 503 (P): CB 32.403 32.403 33.084 -0.681 RESID 504 (V): N 120.734 120.734 121.133 -0.399 RESID 504 (V): HA 4.102 4.102 3.985 0.117 RESID 504 (V): C 175.887 175.887 175.518 0.369 RESID 504 (V): CA 62.483 62.483 63.614 -1.131 RESID 504 (V): CB 32.864 32.864 31.746 1.118 RESID 504 (V): H 8.290 8.290 8.337 -0.047 RESID 505 (Q): N 125.069 125.069 126.499 -1.430 RESID 505 (Q): HA 4.430 4.430 4.605 -0.175 RESID 505 (Q): C 175.207 175.207 174.030 1.177 RESID 505 (Q): CA 55.476 55.476 54.604 0.872 RESID 505 (Q): CB 29.918 29.918 31.075 -1.157 RESID 505 (Q): H 8.450 8.450 8.251 0.199 RESID 506 (I): N 123.121 123.121 115.891 7.230 RESID 506 (I): HA 4.303 4.303 4.421 -0.118 RESID 506 (I): C 175.607 175.607 175.365 0.242 RESID 506 (I): CA 60.346 60.346 60.183 0.163 RESID 506 (I): CB 39.046 39.046 38.868 0.178 RESID 506 (I): H 8.259 8.259 8.285 -0.026 RESID 507 (D): N 126.258 126.258 120.769 5.489 RESID 507 (D): HA 4.909 4.909 4.734 0.175 RESID 507 (D): CA 51.929 51.929 52.008 -0.078 RESID 507 (D): CB 41.712 41.712 41.225 0.487 RESID 507 (D): H 8.419 8.419 8.363 0.056 RESID 508 (P): HA 4.304 4.304 4.269 0.035 RESID 508 (P): C 176.539 176.539 176.246 0.293 RESID 508 (P): CA 63.271 63.271 64.316 -1.044 RESID 508 (P): CB 32.117 32.117 31.449 0.668 RESID 509 (Y): N 119.278 119.278 115.574 3.704 RESID 509 (Y): HA 4.486 4.486 4.567 -0.081 RESID 509 (Y): C 175.814 175.814 175.999 -0.185 RESID 509 (Y): CA 57.945 57.945 59.236 -1.291 RESID 509 (Y): CB 37.723 37.723 38.392 -0.669 RESID 509 (Y): H 8.218 8.218 7.749 0.469 RESID 510 (L): N 122.827 122.827 116.348 6.479 RESID 510 (L): HA 4.254 4.254 4.427 -0.173 RESID 510 (L): C 176.689 176.689 176.852 -0.163 RESID 510 (L): CA 54.934 54.934 54.996 -0.062 RESID 510 (L): CB 42.647 42.647 43.995 -1.348 RESID 510 (L): H 7.655 7.655 7.481 0.174 RESID 511 (E): N 120.110 120.110 117.025 3.085 RESID 511 (E): HA 4.234 4.234 3.945 0.289 RESID 511 (E): CA 55.912 55.912 57.540 -1.628 RESID 511 (E): CB 31.398 31.398 28.923 2.475 RESID 511 (E): H 8.223 8.223 8.037 0.186 RESID 512 (D): N 120.430 120.430 121.378 -0.948 RESID 512 (D): HA 4.439 4.439 4.669 -0.230 RESID 512 (D): C 175.742 175.742 175.465 0.277 RESID 512 (D): CA 54.405 54.405 53.807 0.598 RESID 512 (D): CB 40.977 40.977 39.617 1.360 RESID 512 (D): H 8.258 8.258 8.490 -0.232 RESID 513 (S): N 116.712 116.712 116.969 -0.257 RESID 513 (S): HA 4.282 4.282 4.401 -0.119 RESID 513 (S): C 174.628 174.628 174.537 0.091 RESID 513 (S): CA 57.783 57.783 58.995 -1.212 RESID 513 (S): CB 64.481 64.481 64.058 0.423 RESID 513 (S): H 8.004 8.004 7.951 0.053 RESID 514 (L): N 124.291 124.291 128.143 -3.852 RESID 514 (L): HA 4.360 4.360 4.414 -0.054 RESID 514 (L): C 176.422 176.422 176.007 0.415 RESID 514 (L): CA 54.896 54.896 54.348 0.548 RESID 514 (L): CB 43.711 43.711 43.655 0.056 RESID 514 (L): H 8.248 8.248 8.321 -0.073 RESID 515 (C): N 121.802 121.802 126.251 -4.449 RESID 515 (C): HA 3.818 3.818 4.473 -0.655 RESID 515 (C): C 177.418 177.418 176.194 1.224 RESID 515 (C): CA 60.542 60.542 58.986 1.556 RESID 515 (C): CB 31.859 31.859 26.629 5.230 RESID 515 (C): H 8.418 8.418 8.356 0.062 RESID 516 (H): N 129.671 129.671 127.572 2.099 RESID 516 (H): HA 4.497 4.497 4.504 -0.007 RESID 516 (H): C 175.845 175.845 175.237 0.608 RESID 516 (H): CA 58.672 58.672 57.290 1.382 RESID 516 (H): CB 31.910 31.910 29.051 2.859 RESID 516 (H): H 9.149 9.149 9.135 0.014 RESID 517 (I): N 121.766 121.766 121.017 0.749 RESID 517 (I): HA 4.170 4.170 3.640 0.530 RESID 517 (I): C 177.448 177.448 177.262 0.186 RESID 517 (I): CA 61.900 61.900 62.452 -0.552 RESID 517 (I): CB 35.256 35.256 37.074 -1.818 RESID 517 (I): H 9.347 9.347 8.122 1.225 RESID 518 (C): N 118.774 118.774 113.544 5.230 RESID 518 (C): HA 4.772 4.772 4.579 0.193 RESID 518 (C): C 176.883 176.883 175.449 1.434 RESID 518 (C): CA 59.309 59.309 57.837 1.472 RESID 518 (C): CB 31.994 31.994 29.847 2.147 RESID 518 (C): H 8.564 8.564 8.055 0.509 RESID 519 (S): N 116.362 116.362 115.818 0.544 RESID 519 (S): HA 4.403 4.403 4.181 0.222 RESID 519 (S): C 174.258 174.258 174.321 -0.063 RESID 519 (S): CA 60.236 60.236 59.248 0.988 RESID 519 (S): CB 62.727 62.727 61.440 1.288 RESID 519 (S): H 7.619 7.619 8.445 -0.826 RESID 520 (S): N 113.506 113.506 115.280 -1.774 RESID 520 (S): HA 4.832 4.832 4.314 0.518 RESID 520 (S): C 172.953 172.953 173.990 -1.037 RESID 520 (S): CA 58.849 58.849 60.122 -1.273 RESID 520 (S): CB 65.701 65.701 64.219 1.482 RESID 520 (S): H 8.328 8.328 7.817 0.511 RESID 521 (Q): N 118.652 118.652 117.110 1.542 RESID 521 (Q): HA 4.932 4.932 4.713 0.219 RESID 521 (Q): CA 52.845 52.845 53.693 -0.848 RESID 521 (Q): CB 30.606 30.606 28.221 2.385 RESID 521 (Q): H 7.416 7.416 7.711 -0.295 RESID 522 (P): HA 4.415 4.415 4.619 -0.204 RESID 522 (P): C 175.086 175.086 177.192 -2.106 RESID 522 (P): CA 63.782 63.782 62.672 1.110 RESID 522 (P): CB 32.536 32.536 31.991 0.545 RESID 523 (G): N 110.217 110.217 110.363 -0.146 RESID 523 (G): CA 46.095 46.095 42.709 3.386 RESID 523 (G): H 8.909 8.909 8.341 0.568 RESID 524 (P): HA 4.457 4.457 4.260 0.197 RESID 524 (P): C 176.040 176.040 176.179 -0.139 RESID 524 (P): CA 63.115 63.115 63.785 -0.670 RESID 524 (P): CB 32.830 32.830 32.136 0.694 RESID 525 (F): N 116.223 116.223 117.742 -1.519 RESID 525 (F): HA 5.039 5.039 5.145 -0.106 RESID 525 (F): C 174.437 174.437 175.065 -0.628 RESID 525 (F): CA 56.080 56.080 56.369 -0.289 RESID 525 (F): CB 39.780 39.780 40.153 -0.373 RESID 525 (F): H 8.148 8.148 7.344 0.804 RESID 526 (F): N 125.861 125.861 124.285 1.576 RESID 526 (F): HA 5.102 5.102 5.246 -0.144 RESID 526 (F): C 175.221 175.221 174.011 1.210 RESID 526 (F): CA 56.865 56.865 56.323 0.542 RESID 526 (F): CB 41.661 41.661 42.884 -1.223 RESID 526 (F): H 9.522 9.522 9.140 0.382 RESID 527 (C): N 128.663 128.663 127.759 0.904 RESID 527 (C): HA 4.931 4.931 5.063 -0.132 RESID 527 (C): C 174.052 174.052 174.199 -0.147 RESID 527 (C): CA 58.267 58.267 56.581 1.686 RESID 527 (C): CB 31.075 31.075 29.189 1.886 RESID 527 (C): H 7.723 7.723 7.967 -0.244 RESID 528 (R): N 125.354 125.354 125.361 -0.007 RESID 528 (R): HA 4.148 4.148 4.323 -0.175 RESID 528 (R): C 175.406 175.406 175.883 -0.477 RESID 528 (R): CA 55.971 55.971 56.451 -0.480 RESID 528 (R): CB 31.165 31.165 30.271 0.894 RESID 528 (R): H 8.866 8.866 8.509 0.357 RESID 529 (D): N 124.001 124.001 121.212 2.789 RESID 529 (D): HA 4.203 4.203 4.425 -0.222 RESID 529 (D): C 178.105 178.105 177.420 0.685 RESID 529 (D): CA 56.288 56.288 54.856 1.432 RESID 529 (D): CB 43.574 43.574 42.002 1.573 RESID 529 (D): H 8.198 8.198 7.604 0.594 RESID 530 (Q): N 125.372 125.372 124.102 1.270 RESID 530 (Q): HA 3.894 3.894 4.080 -0.186 RESID 530 (Q): C 177.471 177.471 176.684 0.787 RESID 530 (Q): CA 59.159 59.159 57.994 1.165 RESID 530 (Q): CB 28.731 28.731 28.541 0.190 RESID 530 (Q): H 8.746 8.746 8.647 0.099 RESID 531 (V): N 113.137 113.137 118.177 -5.040 RESID 531 (V): HA 4.282 4.282 3.829 0.453 RESID 531 (V): C 176.295 176.295 176.670 -0.375 RESID 531 (V): CA 63.324 63.324 65.588 -2.264 RESID 531 (V): CB 31.457 31.457 32.355 -0.898 RESID 531 (V): H 8.659 8.659 8.994 -0.335 RESID 532 (C): N 121.034 121.034 116.002 5.032 RESID 532 (C): HA 4.568 4.568 4.703 -0.135 RESID 532 (C): C 172.994 172.994 175.543 -2.549 RESID 532 (C): CA 60.437 60.437 60.641 -0.204 RESID 532 (C): CB 31.856 31.856 28.368 3.488 RESID 532 (C): H 8.023 8.023 7.396 0.627 RESID 533 (F): N 129.389 129.389 121.606 7.783 RESID 533 (F): HA 4.197 4.197 4.158 0.039 RESID 533 (F): C 174.830 174.830 173.695 1.135 RESID 533 (F): CA 59.754 59.754 58.985 0.769 RESID 533 (F): CB 38.260 38.260 36.836 1.424 RESID 533 (F): H 7.928 7.928 8.439 -0.511 RESID 534 (K): N 113.676 113.676 116.530 -2.854 RESID 534 (K): HA 4.466 4.466 4.298 0.168 RESID 534 (K): C 173.055 173.055 173.946 -0.891 RESID 534 (K): CA 54.068 54.068 54.273 -0.204 RESID 534 (K): CB 37.800 37.800 36.078 1.722 RESID 534 (K): H 6.430 6.430 7.243 -0.813 RESID 535 (Y): N 117.686 117.686 117.466 0.220 RESID 535 (Y): HA 5.165 5.165 5.672 -0.507 RESID 535 (Y): C 175.888 175.888 175.703 0.185 RESID 535 (Y): CA 58.593 58.593 57.448 1.145 RESID 535 (Y): CB 40.020 40.020 40.287 -0.267 RESID 535 (Y): H 7.145 7.145 8.315 -1.170 RESID 536 (F): N 117.497 117.497 116.014 1.483 RESID 536 (F): HA 6.399 6.399 5.071 1.328 RESID 536 (F): C 177.127 177.127 175.671 1.456 RESID 536 (F): CA 57.056 57.056 56.895 0.161 RESID 536 (F): CB 45.217 45.217 43.843 1.375 RESID 536 (F): H 9.608 9.608 8.850 0.758 RESID 537 (C): N 119.624 119.624 121.374 -1.750 RESID 537 (C): HA 5.499 5.499 4.727 0.772 RESID 537 (C): C 176.128 176.128 176.749 -0.621 RESID 537 (C): CA 58.097 58.097 59.911 -1.814 RESID 537 (C): CB 32.306 32.306 29.037 3.269 RESID 537 (C): H 9.777 9.777 9.213 0.564 RESID 538 (R): N 120.573 120.573 122.471 -1.898 RESID 538 (R): HA 3.791 3.791 4.068 -0.277 RESID 538 (R): C 178.403 178.403 178.050 0.353 RESID 538 (R): CA 60.937 60.937 60.612 0.325 RESID 538 (R): CB 30.392 30.392 30.086 0.306 RESID 538 (R): H 9.375 9.375 8.976 0.399 RESID 539 (S): N 114.562 114.562 112.567 1.995 RESID 539 (S): HA 4.491 4.491 4.360 0.131 RESID 539 (S): C 178.610 178.610 176.235 2.375 RESID 539 (S): CA 62.159 62.159 61.184 0.975 RESID 539 (S): CB 62.934 62.934 62.932 0.002 RESID 539 (S): H 8.549 8.549 8.616 -0.067 RESID 540 (C): N 126.990 126.990 121.981 5.009 RESID 540 (C): HA 4.454 4.454 4.523 -0.069 RESID 540 (C): C 178.546 178.546 177.044 1.502 RESID 540 (C): CA 65.024 65.024 61.844 3.180 RESID 540 (C): CB 30.747 30.747 26.379 4.368 RESID 540 (C): H 9.534 9.534 8.254 1.280 RESID 541 (W): N 121.037 121.037 121.940 -0.903 RESID 541 (W): HA 3.319 3.319 4.230 -0.911 RESID 541 (W): C 179.671 179.671 178.706 0.965 RESID 541 (W): CA 62.783 62.783 61.173 1.610 RESID 541 (W): CB 27.747 27.747 29.115 -1.368 RESID 541 (W): H 9.632 9.632 9.048 0.584 RESID 542 (H): N 119.251 119.251 118.226 1.025 RESID 542 (H): HA 4.330 4.330 4.417 -0.087 RESID 542 (H): C 177.291 177.291 177.701 -0.410 RESID 542 (H): CA 59.909 59.909 59.798 0.111 RESID 542 (H): CB 30.594 30.594 29.223 1.371 RESID 542 (H): H 8.073 8.073 7.923 0.150 RESID 543 (W): N 121.212 121.212 122.012 -0.800 RESID 543 (W): HA 4.231 4.231 4.319 -0.088 RESID 543 (W): C 178.256 178.256 177.623 0.633 RESID 543 (W): CA 60.959 60.959 61.576 -0.617 RESID 543 (W): CB 28.593 28.593 29.557 -0.964 RESID 543 (W): H 8.200 8.200 8.505 -0.305 RESID 544 (R): N 118.044 118.044 118.446 -0.402 RESID 544 (R): HA 3.199 3.199 3.696 -0.497 RESID 544 (R): C 176.093 176.093 178.002 -1.909 RESID 544 (R): CA 57.149 57.149 57.910 -0.762 RESID 544 (R): CB 29.942 29.942 29.357 0.585 RESID 544 (R): H 8.194 8.194 7.979 0.215 RESID 545 (H): N 109.049 109.049 115.115 -6.066 RESID 545 (H): HA 3.781 3.781 4.346 -0.565 RESID 545 (H): C 173.247 173.247 175.853 -2.606 RESID 545 (H): CA 58.848 58.848 56.689 2.159 RESID 545 (H): CB 25.314 25.314 29.038 -3.724 RESID 545 (H): H 7.410 7.410 7.895 -0.485 RESID 546 (S): N 112.353 112.353 116.128 -3.775 RESID 546 (S): HA 4.336 4.336 4.137 0.199 RESID 546 (S): C 174.714 174.714 173.915 0.799 RESID 546 (S): CA 59.042 59.042 61.041 -1.999 RESID 546 (S): CB 63.464 63.464 63.321 0.143 RESID 546 (S): H 6.948 6.948 7.667 -0.719 RESID 547 (M): N 121.366 121.366 121.216 0.150 RESID 547 (M): HA 4.188 4.188 4.216 -0.028 RESID 547 (M): C 175.421 175.421 175.217 0.204 RESID 547 (M): CA 55.504 55.504 55.210 0.294 RESID 547 (M): CB 33.318 33.318 33.645 -0.327 RESID 547 (M): H 6.821 6.821 7.327 -0.506 RESID 548 (E): N 122.898 122.898 124.534 -1.636 RESID 548 (E): HA 3.807 3.807 4.106 -0.299 RESID 548 (E): C 176.918 176.918 177.179 -0.261 RESID 548 (E): CA 58.746 58.746 58.219 0.527 RESID 548 (E): CB 29.505 29.505 29.893 -0.388 RESID 548 (E): H 8.515 8.515 8.611 -0.096 RESID 549 (G): N 112.898 112.898 111.835 1.063 RESID 549 (G): C 174.645 174.645 174.671 -0.026 RESID 549 (G): CA 45.411 45.411 45.254 0.157 RESID 549 (G): H 8.950 8.950 8.697 0.253 RESID 550 (L): N 118.164 118.164 119.908 -1.744 RESID 550 (L): HA 3.928 3.928 4.273 -0.345 RESID 550 (L): C 177.030 177.030 177.380 -0.350 RESID 550 (L): CA 54.291 54.291 53.664 0.627 RESID 550 (L): CB 42.968 42.968 41.520 1.448 RESID 550 (L): H 7.702 7.702 7.357 0.345 RESID 551 (R): N 115.914 115.914 118.791 -2.877 RESID 551 (R): HA 4.405 4.405 4.090 0.315 RESID 551 (R): C 177.206 177.206 176.856 0.350 RESID 551 (R): CA 58.406 58.406 58.314 0.092 RESID 551 (R): CB 30.360 30.360 29.875 0.485 RESID 551 (R): H 7.299 7.299 8.247 -0.948 RESID 552 (H): N 113.766 113.766 113.463 0.303 RESID 552 (H): HA 4.692 4.692 4.714 -0.022 RESID 552 (H): C 175.959 175.959 174.982 0.977 RESID 552 (H): CA 56.223 56.223 55.377 0.846 RESID 552 (H): CB 30.228 30.228 28.735 1.493 RESID 552 (H): H 8.480 8.480 8.089 0.391 RESID 553 (H): N 122.502 122.502 120.515 1.987 RESID 553 (H): HA 4.459 4.459 4.426 0.033 RESID 553 (H): C 174.820 174.820 174.473 0.347 RESID 553 (H): CA 55.553 55.553 56.330 -0.777 RESID 553 (H): CB 31.320 31.320 30.414 0.906 RESID 553 (H): H 6.954 6.954 7.282 -0.328 RESID 554 (S): N 117.586 117.586 115.535 2.051 RESID 554 (S): HA 5.128 5.128 4.834 0.294 RESID 554 (S): CA 55.199 55.199 55.146 0.053 RESID 554 (S): CB 64.833 64.833 64.893 -0.060 RESID 554 (S): H 8.668 8.668 8.463 0.205 RESID 555 (P): HA 4.296 4.296 3.743 0.553 RESID 555 (P): C 176.447 176.447 175.726 0.721 RESID 555 (P): CA 63.029 63.029 62.286 0.743 RESID 555 (P): CB 31.779 31.779 31.024 0.755 RESID 556 (L): N 123.469 123.469 126.874 -3.405 RESID 556 (L): HA 4.788 4.788 4.697 0.091 RESID 556 (L): C 176.176 176.176 177.182 -1.006 RESID 556 (L): CA 54.247 54.247 53.081 1.166 RESID 556 (L): CB 44.237 44.237 44.611 -0.374 RESID 556 (L): H 8.802 8.802 8.783 0.019 RESID 557 (M): N 122.362 122.362 118.780 3.582 RESID 557 (M): HA 4.983 4.983 4.753 0.230 RESID 557 (M): C 175.983 175.983 176.225 -0.242 RESID 557 (M): CA 54.641 54.641 55.311 -0.670 RESID 557 (M): CB 34.181 34.181 33.231 0.950 RESID 557 (M): H 8.624 8.624 8.475 0.149 RESID 558 (R): N 123.450 123.450 121.762 1.688 RESID 558 (R): HA 4.302 4.302 4.323 -0.021 RESID 558 (R): CA 56.545 56.545 56.328 0.216 RESID 558 (R): CB 31.139 31.139 29.712 1.427 RESID 558 (R): H 8.901 8.901 8.607 0.294 RESID 559 (N): HA 4.642 4.642 4.297 0.345 RESID 559 (N): CA 53.286 53.286 54.290 -1.004 RESID 559 (N): CB 38.877 38.877 38.695 0.182 RESID 560 (Q): N 121.173 121.173 121.077 0.096 RESID 560 (Q): HA 4.308 4.308 4.426 -0.118 RESID 560 (Q): C 175.883 175.883 175.779 0.104 RESID 560 (Q): CA 56.023 56.023 55.861 0.162 RESID 560 (Q): CB 29.702 29.702 29.233 0.469 RESID 560 (Q): H 8.284 8.284 8.559 -0.275 RESID 561 (K): N 122.223 122.223 122.390 -0.167 RESID 561 (K): HA 4.267 4.267 4.249 0.018 RESID 561 (K): C 176.349 176.349 176.599 -0.250 RESID 561 (K): CA 56.659 56.659 57.104 -0.445 RESID 561 (K): CB 32.966 32.966 32.813 0.152 RESID 561 (K): H 8.350 8.350 8.552 -0.202 RESID 562 (N): N 119.683 119.683 117.912 1.771 RESID 562 (N): HA 4.681 4.681 4.793 -0.112 RESID 562 (N): C 175.298 175.298 174.247 1.051 RESID 562 (N): CA 53.375 53.375 52.079 1.296 RESID 562 (N): CB 38.920 38.920 40.221 -1.302 RESID 562 (N): H 8.440 8.440 7.698 0.742 RESID 563 (R): N 121.405 121.405 121.713 -0.308 RESID 563 (R): HA 4.315 4.315 4.209 0.106 RESID 563 (R): C 176.088 176.088 176.104 -0.016 RESID 563 (R): CA 56.489 56.489 57.414 -0.925 RESID 563 (R): CB 30.775 30.775 30.550 0.225 RESID 563 (R): H 8.333 8.333 8.526 -0.193 RESID 564 (D): N 121.203 121.203 118.244 2.959 RESID 564 (D): HA 4.667 4.667 4.797 -0.130 RESID 564 (D): C 176.148 176.148 174.382 1.766 RESID 564 (D): CA 54.597 54.597 54.045 0.552 RESID 564 (D): CB 41.249 41.249 42.855 -1.606 RESID 564 (D): H 8.387 8.387 7.920 0.467 RESID 565 (S): N 116.058 116.058 117.248 -1.190 RESID 565 (S): HA 4.528 4.528 4.857 -0.329 RESID 565 (S): C 173.755 173.755 173.287 0.468 RESID 565 (S): CA 58.266 58.266 57.536 0.730 RESID 565 (S): CB 64.077 64.077 64.188 -0.111 RESID 565 (S): H 8.186 8.186 8.453 -0.267 N HA C CA CB H RESID 504 (V): -0.399 0.117 0.369 -1.131 1.118 -0.047 RESID 505 (Q): -1.430 -0.175 1.177 0.872 -1.157 0.199 RESID 506 (I): 7.230 -0.118 0.242 0.163 0.178 -0.026 RESID 507 (D): 5.489 0.175 ----- -0.078 0.487 0.056 RESID 508 (P): ----- 0.035 0.293 -1.044 0.668 ----- RESID 509 (Y): 3.704 -0.081 -0.185 -1.291 -0.669 0.469 RESID 510 (L): 6.479 -0.173 -0.163 -0.062 -1.348 0.174 RESID 511 (E): 3.085 0.289 ----- -1.628 2.475 0.186 RESID 512 (D): -0.948 -0.230 0.277 0.598 1.360 -0.232 RESID 513 (S): -0.257 -0.119 0.091 -1.212 0.423 0.053 RESID 514 (L): -3.852 -0.054 0.415 0.548 0.056 -0.073 RESID 515 (C): -4.449 -0.655 1.224 1.556 5.230 0.062 RESID 516 (H): 2.099 -0.007 0.608 1.382 2.859 0.014 RESID 517 (I): 0.749 0.530 0.186 -0.552 -1.818 1.225 RESID 518 (C): 5.230 0.193 1.434 1.472 2.147 0.509 RESID 519 (S): 0.544 0.222 -0.063 0.988 1.288 -0.826 RESID 520 (S): -1.774 0.518 -1.037 -1.273 1.482 0.511 RESID 521 (Q): 1.542 0.219 ----- -0.848 2.385 -0.295 RESID 522 (P): ----- -0.204 -2.106 1.110 0.545 ----- RESID 523 (G): -0.146 ----- ----- 3.386 ----- 0.568 RESID 524 (P): ----- 0.197 -0.139 -0.670 0.694 ----- RESID 525 (F): -1.519 -0.106 -0.628 -0.289 -0.373 0.804 RESID 526 (F): 1.576 -0.144 1.210 0.542 -1.223 0.382 RESID 527 (C): 0.904 -0.132 -0.147 1.686 1.886 -0.244 RESID 528 (R): -0.007 -0.175 -0.477 -0.480 0.894 0.357 RESID 529 (D): 2.789 -0.222 0.685 1.432 1.573 0.594 RESID 530 (Q): 1.270 -0.186 0.787 1.165 0.190 0.099 RESID 531 (V): -5.040 0.453 -0.375 -2.264 -0.898 -0.335 RESID 532 (C): 5.032 -0.135 -2.549 -0.204 3.488 0.627 RESID 533 (F): 7.783 0.039 1.135 0.769 1.424 -0.511 RESID 534 (K): -2.854 0.168 -0.891 -0.204 1.722 -0.813 RESID 535 (Y): 0.220 -0.507 0.185 1.145 -0.267 -1.170 RESID 536 (F): 1.483 1.328 1.456 0.161 1.375 0.758 RESID 537 (C): -1.750 0.772 -0.621 -1.814 3.269 0.564 RESID 538 (R): -1.898 -0.277 0.353 0.325 0.306 0.399 RESID 539 (S): 1.995 0.131 2.375 0.975 0.002 -0.067 RESID 540 (C): 5.009 -0.069 1.502 3.180 4.368 1.280 RESID 541 (W): -0.903 -0.911 0.965 1.610 -1.368 0.584 RESID 542 (H): 1.025 -0.087 -0.410 0.111 1.371 0.150 RESID 543 (W): -0.800 -0.088 0.633 -0.617 -0.964 -0.305 RESID 544 (R): -0.402 -0.497 -1.909 -0.762 0.585 0.215 RESID 545 (H): -6.066 -0.565 -2.606 2.159 -3.724 -0.485 RESID 546 (S): -3.775 0.199 0.799 -1.999 0.143 -0.719 RESID 547 (M): 0.150 -0.028 0.204 0.294 -0.327 -0.506 RESID 548 (E): -1.636 -0.299 -0.261 0.527 -0.388 -0.096 RESID 549 (G): 1.063 ----- -0.026 0.157 ----- 0.253 RESID 550 (L): -1.744 -0.345 -0.350 0.627 1.448 0.345 RESID 551 (R): -2.877 0.315 0.350 0.092 0.485 -0.948 RESID 552 (H): 0.303 -0.022 0.977 0.846 1.493 0.391 RESID 553 (H): 1.987 0.033 0.347 -0.777 0.906 -0.328 RESID 554 (S): 2.051 0.294 ----- 0.053 -0.060 0.205 RESID 555 (P): ----- 0.553 0.721 0.743 0.755 ----- RESID 556 (L): -3.405 0.091 -1.006 1.166 -0.374 0.019 RESID 557 (M): 3.582 0.230 -0.242 -0.670 0.950 0.149 RESID 558 (R): 1.688 -0.021 ----- 0.216 1.427 0.294 RESID 559 (N): ----- 0.345 ----- -1.004 0.182 ----- RESID 560 (Q): 0.096 -0.118 0.104 0.162 0.469 -0.275 RESID 561 (K): -0.167 0.018 -0.250 -0.445 0.152 -0.202 RESID 562 (N): 1.771 -0.112 1.051 1.296 -1.302 0.742 RESID 563 (R): -0.308 0.106 -0.016 -0.925 0.225 -0.193 RESID 564 (D): 2.959 -0.130 1.766 0.552 -1.606 0.467 RESID 565 (S): -1.190 -0.329 0.468 0.730 -0.111 -0.267 DATA CS_STAT_INFO N RMS: 3.002 ppm Count: 57 Average Difference: -0.549 +/- 2.978 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 65 Average Difference: 0.002 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.985 ppm Count: 56 Average Difference: -0.151 +/- 0.982 ppm DATA CS_STAT_INFO CA RMS: 1.150 ppm Count: 63 Average Difference: -0.211 +/- 1.139 ppm DATA CS_STAT_INFO CB RMS: 1.615 ppm Count: 61 Average Difference: -0.587 +/- 1.517 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 57 Average Difference: -0.083 +/- 0.499 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 5.188 -0.655 RESID 503 (P): C 176.777 176.777 175.440 1.337 RESID 503 (P): CA 62.962 62.962 62.645 0.317 RESID 503 (P): CB 32.403 32.403 34.072 -1.669 RESID 504 (V): N 120.734 120.734 118.620 2.114 RESID 504 (V): HA 4.102 4.102 4.246 -0.144 RESID 504 (V): C 175.887 175.887 175.110 0.777 RESID 504 (V): CA 62.483 62.483 62.203 0.280 RESID 504 (V): CB 32.864 32.864 34.747 -1.883 RESID 504 (V): H 8.290 8.290 8.461 -0.171 RESID 505 (Q): N 125.069 125.069 126.201 -1.132 RESID 505 (Q): HA 4.430 4.430 4.793 -0.363 RESID 505 (Q): C 175.207 175.207 174.381 0.826 RESID 505 (Q): CA 55.476 55.476 55.823 -0.347 RESID 505 (Q): CB 29.918 29.918 29.960 -0.042 RESID 505 (Q): H 8.450 8.450 8.719 -0.269 RESID 506 (I): N 123.121 123.121 118.527 4.594 RESID 506 (I): HA 4.303 4.303 4.447 -0.144 RESID 506 (I): C 175.607 175.607 173.813 1.794 RESID 506 (I): CA 60.346 60.346 60.408 -0.062 RESID 506 (I): CB 39.046 39.046 40.679 -1.633 RESID 506 (I): H 8.259 8.259 7.528 0.731 RESID 507 (D): N 126.258 126.258 125.954 0.304 RESID 507 (D): HA 4.909 4.909 4.824 0.085 RESID 507 (D): CA 51.929 51.929 53.748 -1.819 RESID 507 (D): CB 41.712 41.712 40.943 0.769 RESID 507 (D): H 8.419 8.419 8.347 0.072 RESID 508 (P): HA 4.304 4.304 4.294 0.010 RESID 508 (P): C 176.539 176.539 176.197 0.342 RESID 508 (P): CA 63.271 63.271 62.848 0.423 RESID 508 (P): CB 32.117 32.117 32.374 -0.257 RESID 509 (Y): N 119.278 119.278 113.159 6.119 RESID 509 (Y): HA 4.486 4.486 4.166 0.320 RESID 509 (Y): C 175.814 175.814 175.251 0.563 RESID 509 (Y): CA 57.945 57.945 58.179 -0.235 RESID 509 (Y): CB 37.723 37.723 36.346 1.377 RESID 509 (Y): H 8.218 8.218 8.143 0.075 RESID 510 (L): N 122.827 122.827 116.677 6.150 RESID 510 (L): HA 4.254 4.254 4.230 0.024 RESID 510 (L): C 176.689 176.689 178.045 -1.356 RESID 510 (L): CA 54.934 54.934 54.676 0.258 RESID 510 (L): CB 42.647 42.647 41.919 0.728 RESID 510 (L): H 7.655 7.655 7.865 -0.210 RESID 511 (E): N 120.110 120.110 120.372 -0.262 RESID 511 (E): HA 4.234 4.234 4.161 0.073 RESID 511 (E): CA 55.912 55.912 58.617 -2.705 RESID 511 (E): CB 31.398 31.398 30.459 0.939 RESID 511 (E): H 8.223 8.223 8.757 -0.534 RESID 512 (D): N 120.430 120.430 117.628 2.802 RESID 512 (D): HA 4.439 4.439 4.888 -0.449 RESID 512 (D): C 175.742 175.742 174.291 1.451 RESID 512 (D): CA 54.405 54.405 54.491 -0.086 RESID 512 (D): CB 40.977 40.977 42.449 -1.472 RESID 512 (D): H 8.258 8.258 8.217 0.041 RESID 513 (S): N 116.712 116.712 120.695 -3.983 RESID 513 (S): HA 4.282 4.282 4.534 -0.252 RESID 513 (S): C 174.628 174.628 173.529 1.099 RESID 513 (S): CA 57.783 57.783 57.490 0.293 RESID 513 (S): CB 64.481 64.481 64.051 0.430 RESID 513 (S): H 8.004 8.004 8.370 -0.366 RESID 514 (L): N 124.291 124.291 125.612 -1.321 RESID 514 (L): HA 4.360 4.360 4.334 0.026 RESID 514 (L): C 176.422 176.422 175.863 0.559 RESID 514 (L): CA 54.896 54.896 54.874 0.022 RESID 514 (L): CB 43.711 43.711 43.336 0.375 RESID 514 (L): H 8.248 8.248 8.330 -0.082 RESID 515 (C): N 121.802 121.802 126.109 -4.307 RESID 515 (C): HA 3.818 3.818 4.567 -0.749 RESID 515 (C): C 177.418 177.418 176.120 1.298 RESID 515 (C): CA 60.542 60.542 58.965 1.577 RESID 515 (C): CB 31.859 31.859 27.173 4.686 RESID 515 (C): H 8.418 8.418 8.399 0.019 RESID 516 (H): N 129.671 129.671 127.890 1.781 RESID 516 (H): HA 4.497 4.497 4.279 0.218 RESID 516 (H): C 175.845 175.845 175.564 0.281 RESID 516 (H): CA 58.672 58.672 59.079 -0.407 RESID 516 (H): CB 31.910 31.910 30.128 1.782 RESID 516 (H): H 9.149 9.149 8.110 1.039 RESID 517 (I): N 121.766 121.766 117.051 4.715 RESID 517 (I): HA 4.170 4.170 3.930 0.240 RESID 517 (I): C 177.448 177.448 178.299 -0.851 RESID 517 (I): CA 61.900 61.900 62.678 -0.778 RESID 517 (I): CB 35.256 35.256 37.327 -2.071 RESID 517 (I): H 9.347 9.347 7.738 1.609 RESID 518 (C): N 118.774 118.774 116.424 2.350 RESID 518 (C): HA 4.772 4.772 4.378 0.394 RESID 518 (C): C 176.883 176.883 175.250 1.633 RESID 518 (C): CA 59.309 59.309 59.570 -0.261 RESID 518 (C): CB 31.994 31.994 27.198 4.796 RESID 518 (C): H 8.564 8.564 8.339 0.225 RESID 519 (S): N 116.362 116.362 115.986 0.376 RESID 519 (S): HA 4.403 4.403 4.210 0.193 RESID 519 (S): C 174.258 174.258 174.194 0.064 RESID 519 (S): CA 60.236 60.236 59.881 0.355 RESID 519 (S): CB 62.727 62.727 61.531 1.196 RESID 519 (S): H 7.619 7.619 8.630 -1.011 RESID 520 (S): N 113.506 113.506 112.997 0.509 RESID 520 (S): HA 4.832 4.832 4.489 0.343 RESID 520 (S): C 172.953 172.953 173.682 -0.729 RESID 520 (S): CA 58.849 58.849 58.569 0.280 RESID 520 (S): CB 65.701 65.701 64.337 1.364 RESID 520 (S): H 8.328 8.328 8.109 0.219 RESID 521 (Q): N 118.652 118.652 118.602 0.050 RESID 521 (Q): HA 4.932 4.932 4.783 0.149 RESID 521 (Q): CA 52.845 52.845 53.640 -0.795 RESID 521 (Q): CB 30.606 30.606 29.100 1.506 RESID 521 (Q): H 7.416 7.416 7.735 -0.319 RESID 522 (P): HA 4.415 4.415 4.886 -0.471 RESID 522 (P): C 175.086 175.086 176.732 -1.646 RESID 522 (P): CA 63.782 63.782 62.393 1.389 RESID 522 (P): CB 32.536 32.536 32.772 -0.236 RESID 523 (G): N 110.217 110.217 107.787 2.430 RESID 523 (G): CA 46.095 46.095 42.881 3.214 RESID 523 (G): H 8.909 8.909 8.040 0.869 RESID 524 (P): HA 4.457 4.457 4.217 0.240 RESID 524 (P): C 176.040 176.040 175.883 0.157 RESID 524 (P): CA 63.115 63.115 63.502 -0.387 RESID 524 (P): CB 32.830 32.830 32.169 0.661 RESID 525 (F): N 116.223 116.223 118.144 -1.921 RESID 525 (F): HA 5.039 5.039 5.290 -0.251 RESID 525 (F): C 174.437 174.437 175.037 -0.600 RESID 525 (F): CA 56.080 56.080 56.380 -0.300 RESID 525 (F): CB 39.780 39.780 40.258 -0.478 RESID 525 (F): H 8.148 8.148 7.351 0.797 RESID 526 (F): N 125.861 125.861 124.686 1.175 RESID 526 (F): HA 5.102 5.102 5.618 -0.516 RESID 526 (F): C 175.221 175.221 174.091 1.130 RESID 526 (F): CA 56.865 56.865 56.023 0.842 RESID 526 (F): CB 41.661 41.661 42.650 -0.989 RESID 526 (F): H 9.522 9.522 9.149 0.373 RESID 527 (C): N 128.663 128.663 128.183 0.480 RESID 527 (C): HA 4.931 4.931 5.087 -0.156 RESID 527 (C): C 174.052 174.052 174.475 -0.423 RESID 527 (C): CA 58.267 58.267 56.077 2.190 RESID 527 (C): CB 31.075 31.075 29.385 1.690 RESID 527 (C): H 7.723 7.723 8.607 -0.884 RESID 528 (R): N 125.354 125.354 125.490 -0.136 RESID 528 (R): HA 4.148 4.148 4.377 -0.229 RESID 528 (R): C 175.406 175.406 176.118 -0.712 RESID 528 (R): CA 55.971 55.971 56.774 -0.803 RESID 528 (R): CB 31.165 31.165 30.457 0.708 RESID 528 (R): H 8.866 8.866 8.710 0.156 RESID 529 (D): N 124.001 124.001 121.574 2.427 RESID 529 (D): HA 4.203 4.203 4.455 -0.252 RESID 529 (D): C 178.105 178.105 177.449 0.656 RESID 529 (D): CA 56.288 56.288 54.615 1.673 RESID 529 (D): CB 43.574 43.574 42.121 1.453 RESID 529 (D): H 8.198 8.198 7.494 0.704 RESID 530 (Q): N 125.372 125.372 123.491 1.881 RESID 530 (Q): HA 3.894 3.894 4.008 -0.114 RESID 530 (Q): C 177.471 177.471 176.338 1.133 RESID 530 (Q): CA 59.159 59.159 58.151 1.008 RESID 530 (Q): CB 28.731 28.731 28.472 0.259 RESID 530 (Q): H 8.746 8.746 8.662 0.084 RESID 531 (V): N 113.137 113.137 119.125 -5.988 RESID 531 (V): HA 4.282 4.282 3.770 0.512 RESID 531 (V): C 176.295 176.295 177.107 -0.812 RESID 531 (V): CA 63.324 63.324 65.168 -1.844 RESID 531 (V): CB 31.457 31.457 32.404 -0.947 RESID 531 (V): H 8.659 8.659 8.984 -0.325 RESID 532 (C): N 121.034 121.034 117.311 3.723 RESID 532 (C): HA 4.568 4.568 4.696 -0.128 RESID 532 (C): C 172.994 172.994 175.597 -2.603 RESID 532 (C): CA 60.437 60.437 59.828 0.610 RESID 532 (C): CB 31.856 31.856 29.410 2.446 RESID 532 (C): H 8.023 8.023 7.646 0.377 RESID 533 (F): N 129.389 129.389 120.541 8.848 RESID 533 (F): HA 4.197 4.197 4.228 -0.031 RESID 533 (F): C 174.830 174.830 174.344 0.486 RESID 533 (F): CA 59.754 59.754 59.118 0.636 RESID 533 (F): CB 38.260 38.260 37.243 1.017 RESID 533 (F): H 7.928 7.928 8.263 -0.335 RESID 534 (K): N 113.676 113.676 117.360 -3.684 RESID 534 (K): HA 4.466 4.466 4.561 -0.095 RESID 534 (K): C 173.055 173.055 174.015 -0.960 RESID 534 (K): CA 54.068 54.068 54.586 -0.518 RESID 534 (K): CB 37.800 37.800 36.254 1.546 RESID 534 (K): H 6.430 6.430 7.614 -1.184 RESID 535 (Y): N 117.686 117.686 117.401 0.285 RESID 535 (Y): HA 5.165 5.165 5.819 -0.654 RESID 535 (Y): C 175.888 175.888 176.213 -0.325 RESID 535 (Y): CA 58.593 58.593 55.585 3.008 RESID 535 (Y): CB 40.020 40.020 39.591 0.429 RESID 535 (Y): H 7.145 7.145 8.598 -1.453 RESID 536 (F): N 117.497 117.497 117.533 -0.036 RESID 536 (F): HA 6.399 6.399 5.089 1.310 RESID 536 (F): C 177.127 177.127 175.461 1.666 RESID 536 (F): CA 57.056 57.056 57.106 -0.050 RESID 536 (F): CB 45.217 45.217 44.060 1.157 RESID 536 (F): H 9.608 9.608 9.126 0.482 RESID 537 (C): N 119.624 119.624 121.940 -2.316 RESID 537 (C): HA 5.499 5.499 4.826 0.673 RESID 537 (C): C 176.128 176.128 176.361 -0.233 RESID 537 (C): CA 58.097 58.097 59.005 -0.909 RESID 537 (C): CB 32.306 32.306 29.171 3.135 RESID 537 (C): H 9.777 9.777 8.772 1.005 RESID 538 (R): N 120.573 120.573 122.398 -1.825 RESID 538 (R): HA 3.791 3.791 4.162 -0.371 RESID 538 (R): C 178.403 178.403 178.465 -0.062 RESID 538 (R): CA 60.937 60.937 61.304 -0.367 RESID 538 (R): CB 30.392 30.392 30.324 0.068 RESID 538 (R): H 9.375 9.375 8.975 0.400 RESID 539 (S): N 114.562 114.562 113.343 1.219 RESID 539 (S): HA 4.491 4.491 4.406 0.085 RESID 539 (S): C 178.610 178.610 176.210 2.400 RESID 539 (S): CA 62.159 62.159 61.677 0.482 RESID 539 (S): CB 62.934 62.934 62.848 0.086 RESID 539 (S): H 8.549 8.549 8.813 -0.264 RESID 540 (C): N 126.990 126.990 121.383 5.607 RESID 540 (C): HA 4.454 4.454 4.609 -0.155 RESID 540 (C): C 178.546 178.546 177.078 1.468 RESID 540 (C): CA 65.024 65.024 61.775 3.249 RESID 540 (C): CB 30.747 30.747 26.399 4.348 RESID 540 (C): H 9.534 9.534 8.402 1.132 RESID 541 (W): N 121.037 121.037 122.049 -1.012 RESID 541 (W): HA 3.319 3.319 4.287 -0.968 RESID 541 (W): C 179.671 179.671 178.647 1.024 RESID 541 (W): CA 62.783 62.783 61.062 1.721 RESID 541 (W): CB 27.747 27.747 29.052 -1.305 RESID 541 (W): H 9.632 9.632 9.172 0.460 RESID 542 (H): N 119.251 119.251 119.905 -0.654 RESID 542 (H): HA 4.330 4.330 4.345 -0.015 RESID 542 (H): C 177.291 177.291 175.921 1.370 RESID 542 (H): CA 59.909 59.909 60.320 -0.411 RESID 542 (H): CB 30.594 30.594 29.993 0.601 RESID 542 (H): H 8.073 8.073 8.189 -0.116 RESID 543 (W): N 121.212 121.212 119.001 2.211 RESID 543 (W): HA 4.231 4.231 4.323 -0.092 RESID 543 (W): C 178.256 178.256 178.260 -0.004 RESID 543 (W): CA 60.959 60.959 59.338 1.621 RESID 543 (W): CB 28.593 28.593 30.046 -1.453 RESID 543 (W): H 8.200 8.200 8.051 0.149 RESID 544 (R): N 118.044 118.044 120.319 -2.275 RESID 544 (R): HA 3.199 3.199 3.844 -0.645 RESID 544 (R): C 176.093 176.093 177.636 -1.543 RESID 544 (R): CA 57.149 57.149 58.165 -1.016 RESID 544 (R): CB 29.942 29.942 29.355 0.587 RESID 544 (R): H 8.194 8.194 8.258 -0.064 RESID 545 (H): N 109.049 109.049 115.296 -6.247 RESID 545 (H): HA 3.781 3.781 4.361 -0.580 RESID 545 (H): C 173.247 173.247 174.913 -1.666 RESID 545 (H): CA 58.848 58.848 55.916 2.932 RESID 545 (H): CB 25.314 25.314 28.764 -3.450 RESID 545 (H): H 7.410 7.410 7.679 -0.269 RESID 546 (S): N 112.353 112.353 115.354 -3.001 RESID 546 (S): HA 4.336 4.336 4.048 0.288 RESID 546 (S): C 174.714 174.714 174.532 0.182 RESID 546 (S): CA 59.042 59.042 59.208 -0.166 RESID 546 (S): CB 63.464 63.464 63.027 0.437 RESID 546 (S): H 6.948 6.948 7.162 -0.214 RESID 547 (M): N 121.366 121.366 121.551 -0.185 RESID 547 (M): HA 4.188 4.188 4.219 -0.031 RESID 547 (M): C 175.421 175.421 175.783 -0.362 RESID 547 (M): CA 55.504 55.504 55.830 -0.326 RESID 547 (M): CB 33.318 33.318 33.000 0.318 RESID 547 (M): H 6.821 6.821 7.395 -0.574 RESID 548 (E): N 122.898 122.898 123.019 -0.121 RESID 548 (E): HA 3.807 3.807 4.037 -0.230 RESID 548 (E): C 176.918 176.918 177.406 -0.488 RESID 548 (E): CA 58.746 58.746 58.230 0.516 RESID 548 (E): CB 29.505 29.505 29.738 -0.233 RESID 548 (E): H 8.515 8.515 8.574 -0.059 RESID 549 (G): N 112.898 112.898 110.033 2.865 RESID 549 (G): C 174.645 174.645 174.862 -0.217 RESID 549 (G): CA 45.411 45.411 45.124 0.287 RESID 549 (G): H 8.950 8.950 8.818 0.132 RESID 550 (L): N 118.164 118.164 119.142 -0.978 RESID 550 (L): HA 3.928 3.928 4.334 -0.406 RESID 550 (L): C 177.030 177.030 177.406 -0.376 RESID 550 (L): CA 54.291 54.291 53.911 0.380 RESID 550 (L): CB 42.968 42.968 41.499 1.469 RESID 550 (L): H 7.702 7.702 7.292 0.410 RESID 551 (R): N 115.914 115.914 118.057 -2.143 RESID 551 (R): HA 4.405 4.405 4.094 0.311 RESID 551 (R): C 177.206 177.206 176.721 0.485 RESID 551 (R): CA 58.406 58.406 56.945 1.461 RESID 551 (R): CB 30.360 30.360 28.848 1.512 RESID 551 (R): H 7.299 7.299 8.281 -0.982 RESID 552 (H): N 113.766 113.766 112.920 0.846 RESID 552 (H): HA 4.692 4.692 4.644 0.048 RESID 552 (H): C 175.959 175.959 175.093 0.866 RESID 552 (H): CA 56.223 56.223 55.725 0.498 RESID 552 (H): CB 30.228 30.228 29.586 0.642 RESID 552 (H): H 8.480 8.480 8.323 0.157 RESID 553 (H): N 122.502 122.502 120.925 1.577 RESID 553 (H): HA 4.459 4.459 4.416 0.043 RESID 553 (H): C 174.820 174.820 174.244 0.576 RESID 553 (H): CA 55.553 55.553 56.251 -0.697 RESID 553 (H): CB 31.320 31.320 30.357 0.963 RESID 553 (H): H 6.954 6.954 7.210 -0.256 RESID 554 (S): N 117.586 117.586 117.306 0.280 RESID 554 (S): HA 5.128 5.128 4.822 0.306 RESID 554 (S): CA 55.199 55.199 55.706 -0.507 RESID 554 (S): CB 64.833 64.833 65.467 -0.634 RESID 554 (S): H 8.668 8.668 8.439 0.229 RESID 555 (P): HA 4.296 4.296 4.124 0.172 RESID 555 (P): C 176.447 176.447 175.841 0.606 RESID 555 (P): CA 63.029 63.029 62.097 0.932 RESID 555 (P): CB 31.779 31.779 31.151 0.628 RESID 556 (L): N 123.469 123.469 125.553 -2.084 RESID 556 (L): HA 4.788 4.788 4.664 0.124 RESID 556 (L): C 176.176 176.176 177.267 -1.091 RESID 556 (L): CA 54.247 54.247 53.932 0.315 RESID 556 (L): CB 44.237 44.237 43.959 0.278 RESID 556 (L): H 8.802 8.802 8.811 -0.009 RESID 557 (M): N 122.362 122.362 119.690 2.672 RESID 557 (M): HA 4.983 4.983 4.767 0.216 RESID 557 (M): C 175.983 175.983 176.805 -0.822 RESID 557 (M): CA 54.641 54.641 53.517 1.124 RESID 557 (M): CB 34.181 34.181 32.148 2.033 RESID 557 (M): H 8.624 8.624 8.249 0.375 RESID 558 (R): N 123.450 123.450 125.234 -1.784 RESID 558 (R): HA 4.302 4.302 4.225 0.077 RESID 558 (R): CA 56.545 56.545 55.775 0.770 RESID 558 (R): CB 31.139 31.139 30.439 0.700 RESID 558 (R): H 8.901 8.901 8.178 0.723 RESID 559 (N): HA 4.642 4.642 4.355 0.287 RESID 559 (N): CA 53.286 53.286 53.499 -0.213 RESID 559 (N): CB 38.877 38.877 38.980 -0.103 RESID 560 (Q): N 121.173 121.173 119.267 1.906 RESID 560 (Q): HA 4.308 4.308 4.432 -0.124 RESID 560 (Q): C 175.883 175.883 175.572 0.311 RESID 560 (Q): CA 56.023 56.023 54.724 1.300 RESID 560 (Q): CB 29.702 29.702 31.457 -1.755 RESID 560 (Q): H 8.284 8.284 8.252 0.032 RESID 561 (K): N 122.223 122.223 120.225 1.998 RESID 561 (K): HA 4.267 4.267 4.261 0.006 RESID 561 (K): C 176.349 176.349 175.817 0.532 RESID 561 (K): CA 56.659 56.659 56.024 0.635 RESID 561 (K): CB 32.966 32.966 32.859 0.107 RESID 561 (K): H 8.350 8.350 8.258 0.092 RESID 562 (N): N 119.683 119.683 120.348 -0.665 RESID 562 (N): HA 4.681 4.681 4.597 0.084 RESID 562 (N): C 175.298 175.298 175.523 -0.225 RESID 562 (N): CA 53.375 53.375 53.651 -0.276 RESID 562 (N): CB 38.920 38.920 38.605 0.315 RESID 562 (N): H 8.440 8.440 8.499 -0.059 RESID 563 (R): N 121.405 121.405 123.348 -1.943 RESID 563 (R): HA 4.315 4.315 4.518 -0.203 RESID 563 (R): C 176.088 176.088 176.058 0.030 RESID 563 (R): CA 56.489 56.489 55.969 0.520 RESID 563 (R): CB 30.775 30.775 30.384 0.392 RESID 563 (R): H 8.333 8.333 8.457 -0.124 RESID 564 (D): N 121.203 121.203 121.835 -0.632 RESID 564 (D): HA 4.667 4.667 4.687 -0.020 RESID 564 (D): C 176.148 176.148 175.957 0.191 RESID 564 (D): CA 54.597 54.597 54.831 -0.234 RESID 564 (D): CB 41.249 41.249 41.873 -0.624 RESID 564 (D): H 8.387 8.387 8.652 -0.265 RESID 565 (S): N 116.058 116.058 112.857 3.201 RESID 565 (S): HA 4.528 4.528 4.648 -0.120 RESID 565 (S): C 173.755 173.755 173.684 0.071 RESID 565 (S): CA 58.266 58.266 57.368 0.898 RESID 565 (S): CB 64.077 64.077 65.561 -1.484 RESID 565 (S): H 8.186 8.186 8.055 0.131 N HA C CA CB H RESID 504 (V): 2.114 -0.144 0.777 0.280 -1.883 -0.171 RESID 505 (Q): -1.132 -0.363 0.826 -0.347 -0.042 -0.269 RESID 506 (I): 4.594 -0.144 1.794 -0.062 -1.633 0.731 RESID 507 (D): 0.304 0.085 ----- -1.819 0.769 0.072 RESID 508 (P): ----- 0.010 0.342 0.423 -0.257 ----- RESID 509 (Y): 6.119 0.320 0.563 -0.235 1.377 0.075 RESID 510 (L): 6.150 0.024 -1.356 0.258 0.728 -0.210 RESID 511 (E): -0.262 0.073 ----- -2.705 0.939 -0.534 RESID 512 (D): 2.802 -0.449 1.451 -0.086 -1.472 0.041 RESID 513 (S): -3.983 -0.252 1.099 0.293 0.430 -0.366 RESID 514 (L): -1.321 0.026 0.559 0.022 0.375 -0.082 RESID 515 (C): -4.307 -0.749 1.298 1.577 4.686 0.019 RESID 516 (H): 1.781 0.218 0.281 -0.407 1.782 1.039 RESID 517 (I): 4.715 0.240 -0.851 -0.778 -2.071 1.609 RESID 518 (C): 2.350 0.394 1.633 -0.261 4.796 0.225 RESID 519 (S): 0.376 0.193 0.064 0.355 1.196 -1.011 RESID 520 (S): 0.509 0.343 -0.729 0.280 1.364 0.219 RESID 521 (Q): 0.050 0.149 ----- -0.795 1.506 -0.319 RESID 522 (P): ----- -0.471 -1.646 1.389 -0.236 ----- RESID 523 (G): 2.430 ----- ----- 3.214 ----- 0.869 RESID 524 (P): ----- 0.240 0.157 -0.387 0.661 ----- RESID 525 (F): -1.921 -0.251 -0.600 -0.300 -0.478 0.797 RESID 526 (F): 1.175 -0.516 1.130 0.842 -0.989 0.373 RESID 527 (C): 0.480 -0.156 -0.423 2.190 1.690 -0.884 RESID 528 (R): -0.136 -0.229 -0.712 -0.803 0.708 0.156 RESID 529 (D): 2.427 -0.252 0.656 1.673 1.453 0.704 RESID 530 (Q): 1.881 -0.114 1.133 1.008 0.259 0.084 RESID 531 (V): -5.988 0.512 -0.812 -1.844 -0.947 -0.325 RESID 532 (C): 3.723 -0.128 -2.603 0.610 2.446 0.377 RESID 533 (F): 8.848 -0.031 0.486 0.636 1.017 -0.335 RESID 534 (K): -3.684 -0.095 -0.960 -0.518 1.546 -1.184 RESID 535 (Y): 0.285 -0.654 -0.325 3.008 0.429 -1.453 RESID 536 (F): -0.036 1.310 1.666 -0.050 1.157 0.482 RESID 537 (C): -2.316 0.673 -0.233 -0.909 3.135 1.005 RESID 538 (R): -1.825 -0.371 -0.062 -0.367 0.068 0.400 RESID 539 (S): 1.219 0.085 2.400 0.482 0.086 -0.264 RESID 540 (C): 5.607 -0.155 1.468 3.249 4.348 1.132 RESID 541 (W): -1.012 -0.968 1.024 1.721 -1.305 0.460 RESID 542 (H): -0.654 -0.015 1.370 -0.411 0.601 -0.116 RESID 543 (W): 2.211 -0.092 -0.004 1.621 -1.453 0.149 RESID 544 (R): -2.275 -0.645 -1.543 -1.016 0.587 -0.064 RESID 545 (H): -6.247 -0.580 -1.666 2.932 -3.450 -0.269 RESID 546 (S): -3.001 0.288 0.182 -0.166 0.437 -0.214 RESID 547 (M): -0.185 -0.031 -0.362 -0.326 0.318 -0.574 RESID 548 (E): -0.121 -0.230 -0.488 0.516 -0.233 -0.059 RESID 549 (G): 2.865 ----- -0.217 0.287 ----- 0.132 RESID 550 (L): -0.978 -0.406 -0.376 0.380 1.469 0.410 RESID 551 (R): -2.143 0.311 0.485 1.461 1.512 -0.982 RESID 552 (H): 0.846 0.048 0.866 0.498 0.642 0.157 RESID 553 (H): 1.577 0.043 0.576 -0.697 0.963 -0.256 RESID 554 (S): 0.280 0.306 ----- -0.507 -0.634 0.229 RESID 555 (P): ----- 0.172 0.606 0.932 0.628 ----- RESID 556 (L): -2.084 0.124 -1.091 0.315 0.278 -0.009 RESID 557 (M): 2.672 0.216 -0.822 1.124 2.033 0.375 RESID 558 (R): -1.784 0.077 ----- 0.770 0.700 0.723 RESID 559 (N): ----- 0.287 ----- -0.213 -0.103 ----- RESID 560 (Q): 1.906 -0.124 0.311 1.300 -1.755 0.032 RESID 561 (K): 1.998 0.006 0.532 0.635 0.107 0.092 RESID 562 (N): -0.665 0.084 -0.225 -0.276 0.315 -0.059 RESID 563 (R): -1.943 -0.203 0.030 0.520 0.392 -0.124 RESID 564 (D): -0.632 -0.020 0.191 -0.234 -0.624 -0.265 RESID 565 (S): 3.201 -0.120 0.071 0.898 -1.484 0.131 DATA CS_STAT_INFO N RMS: 2.948 ppm Count: 57 Average Difference: -0.471 +/- 2.936 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 65 Average Difference: 0.053 +/- 0.427 ppm DATA CS_STAT_INFO C RMS: 1.007 ppm Count: 56 Average Difference: -0.165 +/- 1.002 ppm DATA CS_STAT_INFO CA RMS: 1.185 ppm Count: 63 Average Difference: -0.341 +/- 1.144 ppm DATA CS_STAT_INFO CB RMS: 1.595 ppm Count: 61 Average Difference: -0.446 +/- 1.544 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 57 Average Difference: -0.051 +/- 0.569 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 5.090 -0.557 RESID 503 (P): C 176.777 176.777 175.389 1.388 RESID 503 (P): CA 62.962 62.962 62.552 0.410 RESID 503 (P): CB 32.403 32.403 34.114 -1.711 RESID 504 (V): N 120.734 120.734 119.731 1.003 RESID 504 (V): HA 4.102 4.102 4.131 -0.029 RESID 504 (V): C 175.887 175.887 176.332 -0.445 RESID 504 (V): CA 62.483 62.483 61.176 1.307 RESID 504 (V): CB 32.864 32.864 35.381 -2.517 RESID 504 (V): H 8.290 8.290 7.800 0.490 RESID 505 (Q): N 125.069 125.069 123.103 1.966 RESID 505 (Q): HA 4.430 4.430 4.169 0.261 RESID 505 (Q): C 175.207 175.207 176.894 -1.687 RESID 505 (Q): CA 55.476 55.476 57.394 -1.918 RESID 505 (Q): CB 29.918 29.918 28.693 1.225 RESID 505 (Q): H 8.450 8.450 8.621 -0.171 RESID 506 (I): N 123.121 123.121 116.102 7.019 RESID 506 (I): HA 4.303 4.303 4.313 -0.010 RESID 506 (I): C 175.607 175.607 174.059 1.548 RESID 506 (I): CA 60.346 60.346 59.372 0.974 RESID 506 (I): CB 39.046 39.046 36.054 2.992 RESID 506 (I): H 8.259 8.259 7.690 0.569 RESID 507 (D): N 126.258 126.258 124.370 1.888 RESID 507 (D): HA 4.909 4.909 4.882 0.027 RESID 507 (D): CA 51.929 51.929 50.361 1.568 RESID 507 (D): CB 41.712 41.712 42.558 -0.846 RESID 507 (D): H 8.419 8.419 7.604 0.815 RESID 508 (P): HA 4.304 4.304 4.366 -0.062 RESID 508 (P): C 176.539 176.539 175.907 0.632 RESID 508 (P): CA 63.271 63.271 62.118 1.153 RESID 508 (P): CB 32.117 32.117 33.523 -1.406 RESID 509 (Y): N 119.278 119.278 119.336 -0.058 RESID 509 (Y): HA 4.486 4.486 4.508 -0.022 RESID 509 (Y): C 175.814 175.814 176.286 -0.472 RESID 509 (Y): CA 57.945 57.945 57.921 0.024 RESID 509 (Y): CB 37.723 37.723 37.345 0.378 RESID 509 (Y): H 8.218 8.218 8.318 -0.100 RESID 510 (L): N 122.827 122.827 118.075 4.752 RESID 510 (L): HA 4.254 4.254 3.786 0.468 RESID 510 (L): C 176.689 176.689 177.423 -0.734 RESID 510 (L): CA 54.934 54.934 56.710 -1.776 RESID 510 (L): CB 42.647 42.647 40.451 2.196 RESID 510 (L): H 7.655 7.655 7.997 -0.342 RESID 511 (E): N 120.110 120.110 119.174 0.936 RESID 511 (E): HA 4.234 4.234 4.431 -0.197 RESID 511 (E): CA 55.912 55.912 56.127 -0.214 RESID 511 (E): CB 31.398 31.398 30.334 1.064 RESID 511 (E): H 8.223 8.223 8.338 -0.115 RESID 512 (D): N 120.430 120.430 118.266 2.164 RESID 512 (D): HA 4.439 4.439 4.469 -0.030 RESID 512 (D): C 175.742 175.742 174.708 1.034 RESID 512 (D): CA 54.405 54.405 55.239 -0.834 RESID 512 (D): CB 40.977 40.977 39.721 1.256 RESID 512 (D): H 8.258 8.258 8.260 -0.002 RESID 513 (S): N 116.712 116.712 113.487 3.225 RESID 513 (S): HA 4.282 4.282 4.424 -0.142 RESID 513 (S): C 174.628 174.628 173.773 0.855 RESID 513 (S): CA 57.783 57.783 57.575 0.207 RESID 513 (S): CB 64.481 64.481 63.495 0.986 RESID 513 (S): H 8.004 8.004 8.169 -0.165 RESID 514 (L): N 124.291 124.291 125.161 -0.870 RESID 514 (L): HA 4.360 4.360 4.250 0.110 RESID 514 (L): C 176.422 176.422 175.879 0.543 RESID 514 (L): CA 54.896 54.896 55.479 -0.583 RESID 514 (L): CB 43.711 43.711 43.112 0.599 RESID 514 (L): H 8.248 8.248 8.208 0.040 RESID 515 (C): N 121.802 121.802 126.319 -4.517 RESID 515 (C): HA 3.818 3.818 4.701 -0.883 RESID 515 (C): C 177.418 177.418 176.349 1.069 RESID 515 (C): CA 60.542 60.542 58.450 2.092 RESID 515 (C): CB 31.859 31.859 26.968 4.891 RESID 515 (C): H 8.418 8.418 8.493 -0.075 RESID 516 (H): N 129.671 129.671 125.907 3.764 RESID 516 (H): HA 4.497 4.497 4.347 0.150 RESID 516 (H): C 175.845 175.845 175.661 0.184 RESID 516 (H): CA 58.672 58.672 58.194 0.478 RESID 516 (H): CB 31.910 31.910 29.632 2.278 RESID 516 (H): H 9.149 9.149 9.001 0.148 RESID 517 (I): N 121.766 121.766 120.723 1.043 RESID 517 (I): HA 4.170 4.170 3.608 0.562 RESID 517 (I): C 177.448 177.448 177.295 0.153 RESID 517 (I): CA 61.900 61.900 62.268 -0.368 RESID 517 (I): CB 35.256 35.256 37.268 -2.012 RESID 517 (I): H 9.347 9.347 7.680 1.667 RESID 518 (C): N 118.774 118.774 116.726 2.048 RESID 518 (C): HA 4.772 4.772 4.511 0.261 RESID 518 (C): C 176.883 176.883 176.027 0.856 RESID 518 (C): CA 59.309 59.309 58.810 0.498 RESID 518 (C): CB 31.994 31.994 28.780 3.214 RESID 518 (C): H 8.564 8.564 8.276 0.288 RESID 519 (S): N 116.362 116.362 117.273 -0.911 RESID 519 (S): HA 4.403 4.403 4.210 0.193 RESID 519 (S): C 174.258 174.258 174.251 0.007 RESID 519 (S): CA 60.236 60.236 60.187 0.049 RESID 519 (S): CB 62.727 62.727 60.645 2.083 RESID 519 (S): H 7.619 7.619 8.606 -0.987 RESID 520 (S): N 113.506 113.506 113.637 -0.131 RESID 520 (S): HA 4.832 4.832 4.514 0.318 RESID 520 (S): C 172.953 172.953 174.436 -1.483 RESID 520 (S): CA 58.849 58.849 58.442 0.407 RESID 520 (S): CB 65.701 65.701 64.892 0.809 RESID 520 (S): H 8.328 8.328 7.955 0.373 RESID 521 (Q): N 118.652 118.652 120.055 -1.403 RESID 521 (Q): HA 4.932 4.932 4.820 0.112 RESID 521 (Q): CA 52.845 52.845 53.125 -0.280 RESID 521 (Q): CB 30.606 30.606 31.105 -0.499 RESID 521 (Q): H 7.416 7.416 7.718 -0.302 RESID 522 (P): HA 4.415 4.415 4.658 -0.243 RESID 522 (P): C 175.086 175.086 176.902 -1.816 RESID 522 (P): CA 63.782 63.782 62.520 1.262 RESID 522 (P): CB 32.536 32.536 32.214 0.322 RESID 523 (G): N 110.217 110.217 109.208 1.009 RESID 523 (G): CA 46.095 46.095 43.037 3.058 RESID 523 (G): H 8.909 8.909 8.297 0.612 RESID 524 (P): HA 4.457 4.457 4.365 0.092 RESID 524 (P): C 176.040 176.040 176.186 -0.146 RESID 524 (P): CA 63.115 63.115 63.885 -0.770 RESID 524 (P): CB 32.830 32.830 32.138 0.692 RESID 525 (F): N 116.223 116.223 118.830 -2.607 RESID 525 (F): HA 5.039 5.039 4.678 0.361 RESID 525 (F): C 174.437 174.437 174.241 0.196 RESID 525 (F): CA 56.080 56.080 57.228 -1.148 RESID 525 (F): CB 39.780 39.780 42.022 -2.242 RESID 525 (F): H 8.148 8.148 8.025 0.123 RESID 526 (F): N 125.861 125.861 123.005 2.856 RESID 526 (F): HA 5.102 5.102 5.447 -0.345 RESID 526 (F): C 175.221 175.221 173.805 1.416 RESID 526 (F): CA 56.865 56.865 56.395 0.470 RESID 526 (F): CB 41.661 41.661 41.927 -0.266 RESID 526 (F): H 9.522 9.522 8.527 0.995 RESID 527 (C): N 128.663 128.663 128.075 0.588 RESID 527 (C): HA 4.931 4.931 5.019 -0.088 RESID 527 (C): C 174.052 174.052 174.432 -0.380 RESID 527 (C): CA 58.267 58.267 56.593 1.674 RESID 527 (C): CB 31.075 31.075 29.482 1.593 RESID 527 (C): H 7.723 7.723 8.294 -0.571 RESID 528 (R): N 125.354 125.354 125.983 -0.629 RESID 528 (R): HA 4.148 4.148 4.602 -0.454 RESID 528 (R): C 175.406 175.406 176.281 -0.875 RESID 528 (R): CA 55.971 55.971 55.005 0.966 RESID 528 (R): CB 31.165 31.165 29.883 1.282 RESID 528 (R): H 8.866 8.866 8.666 0.200 RESID 529 (D): N 124.001 124.001 121.325 2.676 RESID 529 (D): HA 4.203 4.203 4.490 -0.287 RESID 529 (D): C 178.105 178.105 177.430 0.675 RESID 529 (D): CA 56.288 56.288 54.400 1.888 RESID 529 (D): CB 43.574 43.574 42.066 1.508 RESID 529 (D): H 8.198 8.198 7.430 0.768 RESID 530 (Q): N 125.372 125.372 124.288 1.084 RESID 530 (Q): HA 3.894 3.894 4.067 -0.173 RESID 530 (Q): C 177.471 177.471 176.819 0.652 RESID 530 (Q): CA 59.159 59.159 57.908 1.251 RESID 530 (Q): CB 28.731 28.731 28.549 0.182 RESID 530 (Q): H 8.746 8.746 8.643 0.103 RESID 531 (V): N 113.137 113.137 118.409 -5.272 RESID 531 (V): HA 4.282 4.282 3.855 0.427 RESID 531 (V): C 176.295 176.295 177.386 -1.091 RESID 531 (V): CA 63.324 63.324 65.262 -1.938 RESID 531 (V): CB 31.457 31.457 32.129 -0.672 RESID 531 (V): H 8.659 8.659 9.018 -0.359 RESID 532 (C): N 121.034 121.034 117.880 3.154 RESID 532 (C): HA 4.568 4.568 4.783 -0.215 RESID 532 (C): C 172.994 172.994 175.643 -2.649 RESID 532 (C): CA 60.437 60.437 60.523 -0.086 RESID 532 (C): CB 31.856 31.856 28.346 3.510 RESID 532 (C): H 8.023 8.023 7.428 0.595 RESID 533 (F): N 129.389 129.389 118.882 10.507 RESID 533 (F): HA 4.197 4.197 4.155 0.042 RESID 533 (F): C 174.830 174.830 174.205 0.625 RESID 533 (F): CA 59.754 59.754 59.240 0.514 RESID 533 (F): CB 38.260 38.260 37.185 1.075 RESID 533 (F): H 7.928 7.928 8.385 -0.457 RESID 534 (K): N 113.676 113.676 116.452 -2.776 RESID 534 (K): HA 4.466 4.466 4.722 -0.256 RESID 534 (K): C 173.055 173.055 174.582 -1.527 RESID 534 (K): CA 54.068 54.068 54.164 -0.096 RESID 534 (K): CB 37.800 37.800 36.772 1.028 RESID 534 (K): H 6.430 6.430 7.585 -1.155 RESID 535 (Y): N 117.686 117.686 118.014 -0.328 RESID 535 (Y): HA 5.165 5.165 5.481 -0.316 RESID 535 (Y): C 175.888 175.888 175.648 0.240 RESID 535 (Y): CA 58.593 58.593 57.582 1.011 RESID 535 (Y): CB 40.020 40.020 39.812 0.208 RESID 535 (Y): H 7.145 7.145 8.826 -1.681 RESID 536 (F): N 117.497 117.497 118.204 -0.707 RESID 536 (F): HA 6.399 6.399 5.128 1.271 RESID 536 (F): C 177.127 177.127 175.246 1.881 RESID 536 (F): CA 57.056 57.056 56.744 0.312 RESID 536 (F): CB 45.217 45.217 44.048 1.169 RESID 536 (F): H 9.608 9.608 9.241 0.367 RESID 537 (C): N 119.624 119.624 119.963 -0.339 RESID 537 (C): HA 5.499 5.499 5.126 0.373 RESID 537 (C): C 176.128 176.128 176.191 -0.063 RESID 537 (C): CA 58.097 58.097 58.035 0.062 RESID 537 (C): CB 32.306 32.306 29.932 2.374 RESID 537 (C): H 9.777 9.777 9.066 0.711 RESID 538 (R): N 120.573 120.573 121.829 -1.256 RESID 538 (R): HA 3.791 3.791 3.666 0.125 RESID 538 (R): C 178.403 178.403 177.851 0.552 RESID 538 (R): CA 60.937 60.937 59.923 1.014 RESID 538 (R): CB 30.392 30.392 29.288 1.104 RESID 538 (R): H 9.375 9.375 9.055 0.320 RESID 539 (S): N 114.562 114.562 114.786 -0.224 RESID 539 (S): HA 4.491 4.491 4.375 0.116 RESID 539 (S): C 178.610 178.610 176.344 2.266 RESID 539 (S): CA 62.159 62.159 61.484 0.675 RESID 539 (S): CB 62.934 62.934 63.078 -0.144 RESID 539 (S): H 8.549 8.549 8.591 -0.042 RESID 540 (C): N 126.990 126.990 121.135 5.855 RESID 540 (C): HA 4.454 4.454 4.531 -0.077 RESID 540 (C): C 178.546 178.546 176.975 1.571 RESID 540 (C): CA 65.024 65.024 61.660 3.364 RESID 540 (C): CB 30.747 30.747 26.325 4.422 RESID 540 (C): H 9.534 9.534 8.310 1.224 RESID 541 (W): N 121.037 121.037 122.123 -1.086 RESID 541 (W): HA 3.319 3.319 4.124 -0.805 RESID 541 (W): C 179.671 179.671 177.886 1.785 RESID 541 (W): CA 62.783 62.783 61.185 1.598 RESID 541 (W): CB 27.747 27.747 28.906 -1.159 RESID 541 (W): H 9.632 9.632 8.923 0.709 RESID 542 (H): N 119.251 119.251 117.441 1.810 RESID 542 (H): HA 4.330 4.330 4.381 -0.051 RESID 542 (H): C 177.291 177.291 177.887 -0.596 RESID 542 (H): CA 59.909 59.909 59.772 0.137 RESID 542 (H): CB 30.594 30.594 29.413 1.181 RESID 542 (H): H 8.073 8.073 7.903 0.170 RESID 543 (W): N 121.212 121.212 121.287 -0.075 RESID 543 (W): HA 4.231 4.231 4.286 -0.055 RESID 543 (W): C 178.256 178.256 177.954 0.302 RESID 543 (W): CA 60.959 60.959 60.858 0.101 RESID 543 (W): CB 28.593 28.593 29.689 -1.096 RESID 543 (W): H 8.200 8.200 8.369 -0.169 RESID 544 (R): N 118.044 118.044 119.102 -1.058 RESID 544 (R): HA 3.199 3.199 3.568 -0.369 RESID 544 (R): C 176.093 176.093 178.361 -2.268 RESID 544 (R): CA 57.149 57.149 57.678 -0.529 RESID 544 (R): CB 29.942 29.942 29.314 0.628 RESID 544 (R): H 8.194 8.194 8.012 0.182 RESID 545 (H): N 109.049 109.049 115.758 -6.709 RESID 545 (H): HA 3.781 3.781 4.210 -0.429 RESID 545 (H): C 173.247 173.247 176.267 -3.020 RESID 545 (H): CA 58.848 58.848 57.228 1.620 RESID 545 (H): CB 25.314 25.314 28.963 -3.649 RESID 545 (H): H 7.410 7.410 7.873 -0.463 RESID 546 (S): N 112.353 112.353 114.747 -2.394 RESID 546 (S): HA 4.336 4.336 4.134 0.202 RESID 546 (S): C 174.714 174.714 174.791 -0.077 RESID 546 (S): CA 59.042 59.042 58.981 0.061 RESID 546 (S): CB 63.464 63.464 63.157 0.307 RESID 546 (S): H 6.948 6.948 7.409 -0.461 RESID 547 (M): N 121.366 121.366 121.860 -0.494 RESID 547 (M): HA 4.188 4.188 4.115 0.073 RESID 547 (M): C 175.421 175.421 175.666 -0.245 RESID 547 (M): CA 55.504 55.504 56.048 -0.544 RESID 547 (M): CB 33.318 33.318 32.880 0.438 RESID 547 (M): H 6.821 6.821 7.006 -0.185 RESID 548 (E): N 122.898 122.898 123.642 -0.744 RESID 548 (E): HA 3.807 3.807 4.125 -0.318 RESID 548 (E): C 176.918 176.918 177.352 -0.434 RESID 548 (E): CA 58.746 58.746 58.276 0.470 RESID 548 (E): CB 29.505 29.505 29.560 -0.055 RESID 548 (E): H 8.515 8.515 8.555 -0.040 RESID 549 (G): N 112.898 112.898 109.847 3.051 RESID 549 (G): C 174.645 174.645 174.880 -0.235 RESID 549 (G): CA 45.411 45.411 45.139 0.272 RESID 549 (G): H 8.950 8.950 8.716 0.234 RESID 550 (L): N 118.164 118.164 119.273 -1.109 RESID 550 (L): HA 3.928 3.928 4.394 -0.466 RESID 550 (L): C 177.030 177.030 177.367 -0.337 RESID 550 (L): CA 54.291 54.291 53.847 0.444 RESID 550 (L): CB 42.968 42.968 41.379 1.589 RESID 550 (L): H 7.702 7.702 7.368 0.334 RESID 551 (R): N 115.914 115.914 119.608 -3.694 RESID 551 (R): HA 4.405 4.405 4.117 0.288 RESID 551 (R): C 177.206 177.206 176.975 0.231 RESID 551 (R): CA 58.406 58.406 58.220 0.186 RESID 551 (R): CB 30.360 30.360 29.858 0.502 RESID 551 (R): H 7.299 7.299 8.274 -0.975 RESID 552 (H): N 113.766 113.766 114.778 -1.012 RESID 552 (H): HA 4.692 4.692 4.724 -0.032 RESID 552 (H): C 175.959 175.959 174.797 1.162 RESID 552 (H): CA 56.223 56.223 55.006 1.217 RESID 552 (H): CB 30.228 30.228 29.167 1.061 RESID 552 (H): H 8.480 8.480 8.165 0.315 RESID 553 (H): N 122.502 122.502 120.584 1.918 RESID 553 (H): HA 4.459 4.459 4.429 0.030 RESID 553 (H): C 174.820 174.820 174.495 0.325 RESID 553 (H): CA 55.553 55.553 56.057 -0.504 RESID 553 (H): CB 31.320 31.320 30.434 0.886 RESID 553 (H): H 6.954 6.954 7.345 -0.391 RESID 554 (S): N 117.586 117.586 116.441 1.145 RESID 554 (S): HA 5.128 5.128 4.905 0.223 RESID 554 (S): CA 55.199 55.199 54.160 1.039 RESID 554 (S): CB 64.833 64.833 65.260 -0.427 RESID 554 (S): H 8.668 8.668 8.312 0.356 RESID 555 (P): HA 4.296 4.296 4.976 -0.680 RESID 555 (P): C 176.447 176.447 176.927 -0.480 RESID 555 (P): CA 63.029 63.029 62.289 0.740 RESID 555 (P): CB 31.779 31.779 32.174 -0.395 RESID 556 (L): N 123.469 123.469 122.801 0.668 RESID 556 (L): HA 4.788 4.788 4.331 0.457 RESID 556 (L): C 176.176 176.176 177.908 -1.732 RESID 556 (L): CA 54.247 54.247 54.633 -0.386 RESID 556 (L): CB 44.237 44.237 42.693 1.544 RESID 556 (L): H 8.802 8.802 7.993 0.809 RESID 557 (M): N 122.362 122.362 120.953 1.409 RESID 557 (M): HA 4.983 4.983 4.448 0.535 RESID 557 (M): C 175.983 175.983 176.181 -0.198 RESID 557 (M): CA 54.641 54.641 55.017 -0.376 RESID 557 (M): CB 34.181 34.181 31.129 3.052 RESID 557 (M): H 8.624 8.624 8.227 0.397 RESID 558 (R): N 123.450 123.450 125.417 -1.967 RESID 558 (R): HA 4.302 4.302 4.442 -0.140 RESID 558 (R): CA 56.545 56.545 55.565 0.980 RESID 558 (R): CB 31.139 31.139 30.948 0.191 RESID 558 (R): H 8.901 8.901 8.553 0.348 RESID 559 (N): HA 4.642 4.642 4.686 -0.044 RESID 559 (N): CA 53.286 53.286 52.343 0.943 RESID 559 (N): CB 38.877 38.877 39.894 -1.017 RESID 560 (Q): N 121.173 121.173 118.042 3.131 RESID 560 (Q): HA 4.308 4.308 4.575 -0.267 RESID 560 (Q): C 175.883 175.883 175.791 0.092 RESID 560 (Q): CA 56.023 56.023 55.031 0.992 RESID 560 (Q): CB 29.702 29.702 30.542 -0.840 RESID 560 (Q): H 8.284 8.284 8.357 -0.073 RESID 561 (K): N 122.223 122.223 123.223 -1.000 RESID 561 (K): HA 4.267 4.267 4.177 0.090 RESID 561 (K): C 176.349 176.349 176.344 0.005 RESID 561 (K): CA 56.659 56.659 55.816 0.843 RESID 561 (K): CB 32.966 32.966 32.656 0.310 RESID 561 (K): H 8.350 8.350 8.492 -0.142 RESID 562 (N): N 119.683 119.683 122.547 -2.864 RESID 562 (N): HA 4.681 4.681 4.607 0.074 RESID 562 (N): C 175.298 175.298 175.254 0.044 RESID 562 (N): CA 53.375 53.375 53.563 -0.188 RESID 562 (N): CB 38.920 38.920 39.141 -0.221 RESID 562 (N): H 8.440 8.440 8.566 -0.126 RESID 563 (R): N 121.405 121.405 120.985 0.420 RESID 563 (R): HA 4.315 4.315 4.645 -0.330 RESID 563 (R): C 176.088 176.088 174.826 1.262 RESID 563 (R): CA 56.489 56.489 55.774 0.715 RESID 563 (R): CB 30.775 30.775 31.904 -1.129 RESID 563 (R): H 8.333 8.333 8.365 -0.032 RESID 564 (D): N 121.203 121.203 122.081 -0.878 RESID 564 (D): HA 4.667 4.667 4.816 -0.149 RESID 564 (D): C 176.148 176.148 175.974 0.174 RESID 564 (D): CA 54.597 54.597 54.081 0.516 RESID 564 (D): CB 41.249 41.249 41.924 -0.675 RESID 564 (D): H 8.387 8.387 8.211 0.176 RESID 565 (S): N 116.058 116.058 117.474 -1.416 RESID 565 (S): HA 4.528 4.528 4.676 -0.148 RESID 565 (S): C 173.755 173.755 174.097 -0.342 RESID 565 (S): CA 58.266 58.266 58.699 -0.433 RESID 565 (S): CB 64.077 64.077 63.598 0.479 RESID 565 (S): H 8.186 8.186 8.741 -0.555 N HA C CA CB H RESID 504 (V): 1.003 -0.029 -0.445 1.307 -2.517 0.490 RESID 505 (Q): 1.966 0.261 -1.687 -1.918 1.225 -0.171 RESID 506 (I): 7.019 -0.010 1.548 0.974 2.992 0.569 RESID 507 (D): 1.888 0.027 ----- 1.568 -0.846 0.815 RESID 508 (P): ----- -0.062 0.632 1.153 -1.406 ----- RESID 509 (Y): -0.058 -0.022 -0.472 0.024 0.378 -0.100 RESID 510 (L): 4.752 0.468 -0.734 -1.776 2.196 -0.342 RESID 511 (E): 0.936 -0.197 ----- -0.214 1.064 -0.115 RESID 512 (D): 2.164 -0.030 1.034 -0.834 1.256 -0.002 RESID 513 (S): 3.225 -0.142 0.855 0.207 0.986 -0.165 RESID 514 (L): -0.870 0.110 0.543 -0.583 0.599 0.040 RESID 515 (C): -4.517 -0.883 1.069 2.092 4.891 -0.075 RESID 516 (H): 3.764 0.150 0.184 0.478 2.278 0.148 RESID 517 (I): 1.043 0.562 0.153 -0.368 -2.012 1.667 RESID 518 (C): 2.048 0.261 0.856 0.498 3.214 0.288 RESID 519 (S): -0.911 0.193 0.007 0.049 2.083 -0.987 RESID 520 (S): -0.131 0.318 -1.483 0.407 0.809 0.373 RESID 521 (Q): -1.403 0.112 ----- -0.280 -0.499 -0.302 RESID 522 (P): ----- -0.243 -1.816 1.262 0.322 ----- RESID 523 (G): 1.009 ----- ----- 3.058 ----- 0.612 RESID 524 (P): ----- 0.092 -0.146 -0.770 0.692 ----- RESID 525 (F): -2.607 0.361 0.196 -1.148 -2.242 0.123 RESID 526 (F): 2.856 -0.345 1.416 0.470 -0.266 0.995 RESID 527 (C): 0.588 -0.088 -0.380 1.674 1.593 -0.571 RESID 528 (R): -0.629 -0.454 -0.875 0.966 1.282 0.200 RESID 529 (D): 2.676 -0.287 0.675 1.888 1.508 0.768 RESID 530 (Q): 1.084 -0.173 0.652 1.251 0.182 0.103 RESID 531 (V): -5.272 0.427 -1.091 -1.938 -0.672 -0.359 RESID 532 (C): 3.154 -0.215 -2.649 -0.086 3.510 0.595 RESID 533 (F): 10.507 0.042 0.625 0.514 1.075 -0.457 RESID 534 (K): -2.776 -0.256 -1.527 -0.096 1.028 -1.155 RESID 535 (Y): -0.328 -0.316 0.240 1.011 0.208 -1.681 RESID 536 (F): -0.707 1.271 1.881 0.312 1.169 0.367 RESID 537 (C): -0.339 0.373 -0.063 0.062 2.374 0.711 RESID 538 (R): -1.256 0.125 0.552 1.014 1.104 0.320 RESID 539 (S): -0.224 0.116 2.266 0.675 -0.144 -0.042 RESID 540 (C): 5.855 -0.077 1.571 3.364 4.422 1.224 RESID 541 (W): -1.086 -0.805 1.785 1.598 -1.159 0.709 RESID 542 (H): 1.810 -0.051 -0.596 0.137 1.181 0.170 RESID 543 (W): -0.075 -0.055 0.302 0.101 -1.096 -0.169 RESID 544 (R): -1.058 -0.369 -2.268 -0.529 0.628 0.182 RESID 545 (H): -6.709 -0.429 -3.020 1.620 -3.649 -0.463 RESID 546 (S): -2.394 0.202 -0.077 0.061 0.307 -0.461 RESID 547 (M): -0.494 0.073 -0.245 -0.544 0.438 -0.185 RESID 548 (E): -0.744 -0.318 -0.434 0.470 -0.055 -0.040 RESID 549 (G): 3.051 ----- -0.235 0.272 ----- 0.234 RESID 550 (L): -1.109 -0.466 -0.337 0.444 1.589 0.334 RESID 551 (R): -3.694 0.288 0.231 0.186 0.502 -0.975 RESID 552 (H): -1.012 -0.032 1.162 1.217 1.061 0.315 RESID 553 (H): 1.918 0.030 0.325 -0.504 0.886 -0.391 RESID 554 (S): 1.145 0.223 ----- 1.039 -0.427 0.356 RESID 555 (P): ----- -0.680 -0.480 0.740 -0.395 ----- RESID 556 (L): 0.668 0.457 -1.732 -0.386 1.544 0.809 RESID 557 (M): 1.409 0.535 -0.198 -0.376 3.052 0.397 RESID 558 (R): -1.967 -0.140 ----- 0.980 0.191 0.348 RESID 559 (N): ----- -0.044 ----- 0.943 -1.017 ----- RESID 560 (Q): 3.131 -0.267 0.092 0.992 -0.840 -0.073 RESID 561 (K): -1.000 0.090 0.005 0.843 0.310 -0.142 RESID 562 (N): -2.864 0.074 0.044 -0.188 -0.221 -0.126 RESID 563 (R): 0.420 -0.330 1.262 0.715 -1.129 -0.032 RESID 564 (D): -0.878 -0.149 0.174 0.516 -0.675 0.176 RESID 565 (S): -1.416 -0.148 -0.342 -0.433 0.479 -0.555 DATA CS_STAT_INFO N RMS: 2.880 ppm Count: 57 Average Difference: -0.396 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.418 ppm Count: 65 Average Difference: 0.034 +/- 0.420 ppm DATA CS_STAT_INFO C RMS: 1.112 ppm Count: 56 Average Difference: -0.007 +/- 1.122 ppm DATA CS_STAT_INFO CA RMS: 1.085 ppm Count: 63 Average Difference: -0.422 +/- 1.008 ppm DATA CS_STAT_INFO CB RMS: 1.687 ppm Count: 61 Average Difference: -0.551 +/- 1.608 ppm DATA CS_STAT_INFO HN RMS: 0.575 ppm Count: 57 Average Difference: -0.075 +/- 0.575 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 5.062 -0.529 RESID 503 (P): C 176.777 176.777 175.898 0.879 RESID 503 (P): CA 62.962 62.962 62.742 0.220 RESID 503 (P): CB 32.403 32.403 33.459 -1.056 RESID 504 (V): N 120.734 120.734 117.647 3.087 RESID 504 (V): HA 4.102 4.102 4.384 -0.282 RESID 504 (V): C 175.887 175.887 174.757 1.130 RESID 504 (V): CA 62.483 62.483 61.001 1.482 RESID 504 (V): CB 32.864 32.864 33.738 -0.874 RESID 504 (V): H 8.290 8.290 8.003 0.287 RESID 505 (Q): N 125.069 125.069 122.199 2.870 RESID 505 (Q): HA 4.430 4.430 4.524 -0.094 RESID 505 (Q): C 175.207 175.207 175.458 -0.251 RESID 505 (Q): CA 55.476 55.476 55.808 -0.332 RESID 505 (Q): CB 29.918 29.918 29.482 0.436 RESID 505 (Q): H 8.450 8.450 8.254 0.196 RESID 506 (I): N 123.121 123.121 117.345 5.776 RESID 506 (I): HA 4.303 4.303 4.443 -0.140 RESID 506 (I): C 175.607 175.607 174.947 0.660 RESID 506 (I): CA 60.346 60.346 60.696 -0.350 RESID 506 (I): CB 39.046 39.046 38.880 0.166 RESID 506 (I): H 8.259 8.259 7.980 0.279 RESID 507 (D): N 126.258 126.258 122.333 3.925 RESID 507 (D): HA 4.909 4.909 4.670 0.239 RESID 507 (D): CA 51.929 51.929 51.523 0.406 RESID 507 (D): CB 41.712 41.712 42.806 -1.094 RESID 507 (D): H 8.419 8.419 8.191 0.228 RESID 508 (P): HA 4.304 4.304 4.369 -0.065 RESID 508 (P): C 176.539 176.539 175.833 0.706 RESID 508 (P): CA 63.271 63.271 62.491 0.780 RESID 508 (P): CB 32.117 32.117 32.594 -0.477 RESID 509 (Y): N 119.278 119.278 120.092 -0.814 RESID 509 (Y): HA 4.486 4.486 4.478 0.008 RESID 509 (Y): C 175.814 175.814 175.859 -0.045 RESID 509 (Y): CA 57.945 57.945 59.505 -1.560 RESID 509 (Y): CB 37.723 37.723 40.363 -2.640 RESID 509 (Y): H 8.218 8.218 9.094 -0.876 RESID 510 (L): N 122.827 122.827 111.176 11.651 RESID 510 (L): HA 4.254 4.254 4.734 -0.480 RESID 510 (L): C 176.689 176.689 176.777 -0.088 RESID 510 (L): CA 54.934 54.934 54.514 0.420 RESID 510 (L): CB 42.647 42.647 42.621 0.026 RESID 510 (L): H 7.655 7.655 7.416 0.239 RESID 511 (E): N 120.110 120.110 119.693 0.417 RESID 511 (E): HA 4.234 4.234 4.403 -0.169 RESID 511 (E): CA 55.912 55.912 57.340 -1.428 RESID 511 (E): CB 31.398 31.398 30.129 1.269 RESID 511 (E): H 8.223 8.223 8.718 -0.495 RESID 512 (D): N 120.430 120.430 118.515 1.915 RESID 512 (D): HA 4.439 4.439 4.784 -0.345 RESID 512 (D): C 175.742 175.742 174.148 1.594 RESID 512 (D): CA 54.405 54.405 53.741 0.664 RESID 512 (D): CB 40.977 40.977 41.369 -0.392 RESID 512 (D): H 8.258 8.258 7.984 0.274 RESID 513 (S): N 116.712 116.712 116.501 0.211 RESID 513 (S): HA 4.282 4.282 4.309 -0.027 RESID 513 (S): C 174.628 174.628 173.615 1.013 RESID 513 (S): CA 57.783 57.783 57.055 0.728 RESID 513 (S): CB 64.481 64.481 64.059 0.422 RESID 513 (S): H 8.004 8.004 7.069 0.935 RESID 514 (L): N 124.291 124.291 123.158 1.133 RESID 514 (L): HA 4.360 4.360 4.248 0.112 RESID 514 (L): C 176.422 176.422 175.928 0.494 RESID 514 (L): CA 54.896 54.896 54.912 -0.016 RESID 514 (L): CB 43.711 43.711 43.306 0.405 RESID 514 (L): H 8.248 8.248 8.104 0.144 RESID 515 (C): N 121.802 121.802 125.887 -4.085 RESID 515 (C): HA 3.818 3.818 4.511 -0.693 RESID 515 (C): C 177.418 177.418 176.061 1.357 RESID 515 (C): CA 60.542 60.542 58.919 1.623 RESID 515 (C): CB 31.859 31.859 27.202 4.657 RESID 515 (C): H 8.418 8.418 8.322 0.096 RESID 516 (H): N 129.671 129.671 127.596 2.075 RESID 516 (H): HA 4.497 4.497 4.270 0.227 RESID 516 (H): C 175.845 175.845 175.266 0.579 RESID 516 (H): CA 58.672 58.672 58.428 0.244 RESID 516 (H): CB 31.910 31.910 30.250 1.659 RESID 516 (H): H 9.149 9.149 8.215 0.934 RESID 517 (I): N 121.766 121.766 116.756 5.010 RESID 517 (I): HA 4.170 4.170 3.827 0.343 RESID 517 (I): C 177.448 177.448 177.212 0.236 RESID 517 (I): CA 61.900 61.900 62.180 -0.280 RESID 517 (I): CB 35.256 35.256 37.933 -2.677 RESID 517 (I): H 9.347 9.347 7.659 1.688 RESID 518 (C): N 118.774 118.774 114.911 3.863 RESID 518 (C): HA 4.772 4.772 4.337 0.435 RESID 518 (C): C 176.883 176.883 176.118 0.765 RESID 518 (C): CA 59.309 59.309 58.559 0.750 RESID 518 (C): CB 31.994 31.994 27.767 4.227 RESID 518 (C): H 8.564 8.564 8.068 0.496 RESID 519 (S): N 116.362 116.362 114.936 1.426 RESID 519 (S): HA 4.403 4.403 4.214 0.189 RESID 519 (S): C 174.258 174.258 173.949 0.309 RESID 519 (S): CA 60.236 60.236 59.469 0.767 RESID 519 (S): CB 62.727 62.727 61.677 1.050 RESID 519 (S): H 7.619 7.619 8.531 -0.912 RESID 520 (S): N 113.506 113.506 114.007 -0.501 RESID 520 (S): HA 4.832 4.832 4.545 0.287 RESID 520 (S): C 172.953 172.953 173.047 -0.094 RESID 520 (S): CA 58.849 58.849 59.034 -0.185 RESID 520 (S): CB 65.701 65.701 64.392 1.309 RESID 520 (S): H 8.328 8.328 8.116 0.212 RESID 521 (Q): N 118.652 118.652 117.593 1.059 RESID 521 (Q): HA 4.932 4.932 4.760 0.172 RESID 521 (Q): CA 52.845 52.845 53.578 -0.733 RESID 521 (Q): CB 30.606 30.606 29.114 1.492 RESID 521 (Q): H 7.416 7.416 7.719 -0.303 RESID 522 (P): HA 4.415 4.415 4.780 -0.365 RESID 522 (P): C 175.086 175.086 177.036 -1.950 RESID 522 (P): CA 63.782 63.782 62.555 1.227 RESID 522 (P): CB 32.536 32.536 32.522 0.014 RESID 523 (G): N 110.217 110.217 108.942 1.275 RESID 523 (G): CA 46.095 46.095 42.778 3.317 RESID 523 (G): H 8.909 8.909 8.163 0.746 RESID 524 (P): HA 4.457 4.457 4.240 0.217 RESID 524 (P): C 176.040 176.040 176.044 -0.004 RESID 524 (P): CA 63.115 63.115 63.769 -0.654 RESID 524 (P): CB 32.830 32.830 31.937 0.893 RESID 525 (F): N 116.223 116.223 117.707 -1.484 RESID 525 (F): HA 5.039 5.039 5.148 -0.109 RESID 525 (F): C 174.437 174.437 174.489 -0.052 RESID 525 (F): CA 56.080 56.080 55.584 0.496 RESID 525 (F): CB 39.780 39.780 40.777 -0.997 RESID 525 (F): H 8.148 8.148 7.372 0.776 RESID 526 (F): N 125.861 125.861 124.314 1.547 RESID 526 (F): HA 5.102 5.102 5.366 -0.264 RESID 526 (F): C 175.221 175.221 173.959 1.262 RESID 526 (F): CA 56.865 56.865 55.984 0.881 RESID 526 (F): CB 41.661 41.661 42.416 -0.755 RESID 526 (F): H 9.522 9.522 8.385 1.137 RESID 527 (C): N 128.663 128.663 128.396 0.267 RESID 527 (C): HA 4.931 4.931 5.113 -0.182 RESID 527 (C): C 174.052 174.052 174.415 -0.363 RESID 527 (C): CA 58.267 58.267 56.542 1.724 RESID 527 (C): CB 31.075 31.075 29.552 1.523 RESID 527 (C): H 7.723 7.723 8.433 -0.710 RESID 528 (R): N 125.354 125.354 125.809 -0.455 RESID 528 (R): HA 4.148 4.148 4.503 -0.355 RESID 528 (R): C 175.406 175.406 176.222 -0.816 RESID 528 (R): CA 55.971 55.971 54.534 1.437 RESID 528 (R): CB 31.165 31.165 29.721 1.444 RESID 528 (R): H 8.866 8.866 8.757 0.109 RESID 529 (D): N 124.001 124.001 120.959 3.042 RESID 529 (D): HA 4.203 4.203 4.462 -0.259 RESID 529 (D): C 178.105 178.105 176.986 1.119 RESID 529 (D): CA 56.288 56.288 54.098 2.190 RESID 529 (D): CB 43.574 43.574 42.266 1.308 RESID 529 (D): H 8.198 8.198 7.354 0.844 RESID 530 (Q): N 125.372 125.372 121.655 3.717 RESID 530 (Q): HA 3.894 3.894 4.025 -0.131 RESID 530 (Q): C 177.471 177.471 176.847 0.624 RESID 530 (Q): CA 59.159 59.159 57.864 1.296 RESID 530 (Q): CB 28.731 28.731 28.761 -0.030 RESID 530 (Q): H 8.746 8.746 8.529 0.217 RESID 531 (V): N 113.137 113.137 118.105 -4.968 RESID 531 (V): HA 4.282 4.282 3.862 0.420 RESID 531 (V): C 176.295 176.295 176.847 -0.552 RESID 531 (V): CA 63.324 63.324 65.675 -2.351 RESID 531 (V): CB 31.457 31.457 32.016 -0.559 RESID 531 (V): H 8.659 8.659 8.631 0.028 RESID 532 (C): N 121.034 121.034 116.461 4.573 RESID 532 (C): HA 4.568 4.568 4.756 -0.188 RESID 532 (C): C 172.994 172.994 175.354 -2.360 RESID 532 (C): CA 60.437 60.437 60.434 0.003 RESID 532 (C): CB 31.856 31.856 28.669 3.187 RESID 532 (C): H 8.023 8.023 7.339 0.684 RESID 533 (F): N 129.389 129.389 118.728 10.661 RESID 533 (F): HA 4.197 4.197 4.222 -0.025 RESID 533 (F): C 174.830 174.830 173.764 1.066 RESID 533 (F): CA 59.754 59.754 58.977 0.777 RESID 533 (F): CB 38.260 38.260 37.220 1.040 RESID 533 (F): H 7.928 7.928 8.296 -0.368 RESID 534 (K): N 113.676 113.676 115.717 -2.041 RESID 534 (K): HA 4.466 4.466 4.887 -0.421 RESID 534 (K): C 173.055 173.055 174.466 -1.411 RESID 534 (K): CA 54.068 54.068 54.015 0.053 RESID 534 (K): CB 37.800 37.800 36.387 1.413 RESID 534 (K): H 6.430 6.430 7.544 -1.114 RESID 535 (Y): N 117.686 117.686 117.598 0.088 RESID 535 (Y): HA 5.165 5.165 5.518 -0.353 RESID 535 (Y): C 175.888 175.888 175.386 0.502 RESID 535 (Y): CA 58.593 58.593 56.716 1.877 RESID 535 (Y): CB 40.020 40.020 39.967 0.054 RESID 535 (Y): H 7.145 7.145 8.874 -1.729 RESID 536 (F): N 117.497 117.497 116.932 0.565 RESID 536 (F): HA 6.399 6.399 5.173 1.226 RESID 536 (F): C 177.127 177.127 175.384 1.743 RESID 536 (F): CA 57.056 57.056 56.991 0.065 RESID 536 (F): CB 45.217 45.217 43.909 1.308 RESID 536 (F): H 9.608 9.608 8.991 0.617 RESID 537 (C): N 119.624 119.624 120.889 -1.265 RESID 537 (C): HA 5.499 5.499 4.876 0.623 RESID 537 (C): C 176.128 176.128 176.774 -0.646 RESID 537 (C): CA 58.097 58.097 59.510 -1.413 RESID 537 (C): CB 32.306 32.306 29.684 2.622 RESID 537 (C): H 9.777 9.777 9.158 0.619 RESID 538 (R): N 120.573 120.573 121.855 -1.282 RESID 538 (R): HA 3.791 3.791 4.285 -0.494 RESID 538 (R): C 178.403 178.403 178.368 0.035 RESID 538 (R): CA 60.937 60.937 60.754 0.183 RESID 538 (R): CB 30.392 30.392 30.155 0.237 RESID 538 (R): H 9.375 9.375 9.031 0.344 RESID 539 (S): N 114.562 114.562 113.750 0.812 RESID 539 (S): HA 4.491 4.491 4.383 0.108 RESID 539 (S): C 178.610 178.610 176.534 2.076 RESID 539 (S): CA 62.159 62.159 61.688 0.471 RESID 539 (S): CB 62.934 62.934 63.057 -0.123 RESID 539 (S): H 8.549 8.549 8.892 -0.343 RESID 540 (C): N 126.990 126.990 121.225 5.765 RESID 540 (C): HA 4.454 4.454 4.593 -0.139 RESID 540 (C): C 178.546 178.546 176.992 1.554 RESID 540 (C): CA 65.024 65.024 61.798 3.226 RESID 540 (C): CB 30.747 30.747 26.452 4.295 RESID 540 (C): H 9.534 9.534 8.422 1.112 RESID 541 (W): N 121.037 121.037 122.309 -1.272 RESID 541 (W): HA 3.319 3.319 4.227 -0.908 RESID 541 (W): C 179.671 179.671 177.852 1.819 RESID 541 (W): CA 62.783 62.783 61.117 1.666 RESID 541 (W): CB 27.747 27.747 29.112 -1.365 RESID 541 (W): H 9.632 9.632 9.054 0.578 RESID 542 (H): N 119.251 119.251 120.673 -1.422 RESID 542 (H): HA 4.330 4.330 4.294 0.036 RESID 542 (H): C 177.291 177.291 177.279 0.012 RESID 542 (H): CA 59.909 59.909 61.099 -1.190 RESID 542 (H): CB 30.594 30.594 30.029 0.565 RESID 542 (H): H 8.073 8.073 8.382 -0.309 RESID 543 (W): N 121.212 121.212 120.215 0.997 RESID 543 (W): HA 4.231 4.231 4.158 0.073 RESID 543 (W): C 178.256 178.256 178.108 0.148 RESID 543 (W): CA 60.959 60.959 61.075 -0.116 RESID 543 (W): CB 28.593 28.593 29.684 -1.091 RESID 543 (W): H 8.200 8.200 8.341 -0.141 RESID 544 (R): N 118.044 118.044 118.983 -0.939 RESID 544 (R): HA 3.199 3.199 3.764 -0.565 RESID 544 (R): C 176.093 176.093 178.314 -2.221 RESID 544 (R): CA 57.149 57.149 57.761 -0.612 RESID 544 (R): CB 29.942 29.942 29.215 0.727 RESID 544 (R): H 8.194 8.194 7.992 0.202 RESID 545 (H): N 109.049 109.049 116.202 -7.153 RESID 545 (H): HA 3.781 3.781 4.211 -0.430 RESID 545 (H): C 173.247 173.247 176.073 -2.826 RESID 545 (H): CA 58.848 58.848 57.261 1.587 RESID 545 (H): CB 25.314 25.314 29.032 -3.718 RESID 545 (H): H 7.410 7.410 7.863 -0.453 RESID 546 (S): N 112.353 112.353 114.890 -2.537 RESID 546 (S): HA 4.336 4.336 3.993 0.343 RESID 546 (S): C 174.714 174.714 174.783 -0.069 RESID 546 (S): CA 59.042 59.042 59.111 -0.069 RESID 546 (S): CB 63.464 63.464 62.956 0.508 RESID 546 (S): H 6.948 6.948 7.332 -0.384 RESID 547 (M): N 121.366 121.366 121.565 -0.199 RESID 547 (M): HA 4.188 4.188 4.153 0.035 RESID 547 (M): C 175.421 175.421 175.658 -0.237 RESID 547 (M): CA 55.504 55.504 56.139 -0.635 RESID 547 (M): CB 33.318 33.318 32.904 0.414 RESID 547 (M): H 6.821 6.821 6.903 -0.082 RESID 548 (E): N 122.898 122.898 124.489 -1.591 RESID 548 (E): HA 3.807 3.807 4.062 -0.255 RESID 548 (E): C 176.918 176.918 177.591 -0.673 RESID 548 (E): CA 58.746 58.746 58.069 0.677 RESID 548 (E): CB 29.505 29.505 29.691 -0.186 RESID 548 (E): H 8.515 8.515 8.398 0.117 RESID 549 (G): N 112.898 112.898 109.610 3.288 RESID 549 (G): C 174.645 174.645 174.814 -0.169 RESID 549 (G): CA 45.411 45.411 45.234 0.176 RESID 549 (G): H 8.950 8.950 8.750 0.200 RESID 550 (L): N 118.164 118.164 119.874 -1.710 RESID 550 (L): HA 3.928 3.928 4.270 -0.342 RESID 550 (L): C 177.030 177.030 177.432 -0.402 RESID 550 (L): CA 54.291 54.291 53.686 0.605 RESID 550 (L): CB 42.968 42.968 41.373 1.595 RESID 550 (L): H 7.702 7.702 7.265 0.437 RESID 551 (R): N 115.914 115.914 117.638 -1.724 RESID 551 (R): HA 4.405 4.405 4.068 0.337 RESID 551 (R): C 177.206 177.206 176.179 1.027 RESID 551 (R): CA 58.406 58.406 57.874 0.531 RESID 551 (R): CB 30.360 30.360 29.338 1.022 RESID 551 (R): H 7.299 7.299 8.295 -0.996 RESID 552 (H): N 113.766 113.766 115.129 -1.363 RESID 552 (H): HA 4.692 4.692 4.701 -0.009 RESID 552 (H): C 175.959 175.959 175.101 0.858 RESID 552 (H): CA 56.223 56.223 55.604 0.619 RESID 552 (H): CB 30.228 30.228 29.512 0.716 RESID 552 (H): H 8.480 8.480 8.188 0.292 RESID 553 (H): N 122.502 122.502 120.201 2.301 RESID 553 (H): HA 4.459 4.459 4.386 0.073 RESID 553 (H): C 174.820 174.820 174.888 -0.068 RESID 553 (H): CA 55.553 55.553 56.303 -0.750 RESID 553 (H): CB 31.320 31.320 30.624 0.696 RESID 553 (H): H 6.954 6.954 7.350 -0.396 RESID 554 (S): N 117.586 117.586 115.641 1.945 RESID 554 (S): HA 5.128 5.128 4.883 0.245 RESID 554 (S): CA 55.199 55.199 55.731 -0.532 RESID 554 (S): CB 64.833 64.833 64.812 0.021 RESID 554 (S): H 8.668 8.668 8.531 0.137 RESID 555 (P): HA 4.296 4.296 4.285 0.011 RESID 555 (P): C 176.447 176.447 176.142 0.305 RESID 555 (P): CA 63.029 63.029 61.878 1.151 RESID 555 (P): CB 31.779 31.779 31.066 0.713 RESID 556 (L): N 123.469 123.469 126.524 -3.055 RESID 556 (L): HA 4.788 4.788 4.462 0.326 RESID 556 (L): C 176.176 176.176 176.861 -0.685 RESID 556 (L): CA 54.247 54.247 55.085 -0.838 RESID 556 (L): CB 44.237 44.237 43.159 1.078 RESID 556 (L): H 8.802 8.802 8.711 0.091 RESID 557 (M): N 122.362 122.362 118.630 3.732 RESID 557 (M): HA 4.983 4.983 4.828 0.155 RESID 557 (M): C 175.983 175.983 176.300 -0.317 RESID 557 (M): CA 54.641 54.641 54.242 0.398 RESID 557 (M): CB 34.181 34.181 36.039 -1.858 RESID 557 (M): H 8.624 8.624 8.246 0.378 RESID 558 (R): N 123.450 123.450 121.973 1.477 RESID 558 (R): HA 4.302 4.302 4.470 -0.168 RESID 558 (R): CA 56.545 56.545 55.838 0.707 RESID 558 (R): CB 31.139 31.139 30.974 0.165 RESID 558 (R): H 8.901 8.901 8.561 0.340 RESID 559 (N): HA 4.642 4.642 4.644 -0.002 RESID 559 (N): CA 53.286 53.286 53.329 -0.043 RESID 559 (N): CB 38.877 38.877 39.206 -0.329 RESID 560 (Q): N 121.173 121.173 121.319 -0.146 RESID 560 (Q): HA 4.308 4.308 4.408 -0.100 RESID 560 (Q): C 175.883 175.883 174.946 0.937 RESID 560 (Q): CA 56.023 56.023 56.310 -0.287 RESID 560 (Q): CB 29.702 29.702 29.516 0.186 RESID 560 (Q): H 8.284 8.284 8.446 -0.162 RESID 561 (K): N 122.223 122.223 119.716 2.507 RESID 561 (K): HA 4.267 4.267 4.455 -0.188 RESID 561 (K): C 176.349 176.349 175.879 0.470 RESID 561 (K): CA 56.659 56.659 55.194 1.465 RESID 561 (K): CB 32.966 32.966 33.826 -0.860 RESID 561 (K): H 8.350 8.350 8.056 0.294 RESID 562 (N): N 119.683 119.683 118.869 0.814 RESID 562 (N): HA 4.681 4.681 4.619 0.062 RESID 562 (N): C 175.298 175.298 176.190 -0.892 RESID 562 (N): CA 53.375 53.375 54.838 -1.463 RESID 562 (N): CB 38.920 38.920 39.103 -0.183 RESID 562 (N): H 8.440 8.440 8.609 -0.169 RESID 563 (R): N 121.405 121.405 117.253 4.152 RESID 563 (R): HA 4.315 4.315 4.385 -0.070 RESID 563 (R): C 176.088 176.088 173.986 2.102 RESID 563 (R): CA 56.489 56.489 56.755 -0.266 RESID 563 (R): CB 30.775 30.775 30.960 -0.185 RESID 563 (R): H 8.333 8.333 7.831 0.502 RESID 564 (D): N 121.203 121.203 116.521 4.682 RESID 564 (D): HA 4.667 4.667 4.797 -0.130 RESID 564 (D): C 176.148 176.148 175.461 0.687 RESID 564 (D): CA 54.597 54.597 53.833 0.764 RESID 564 (D): CB 41.249 41.249 42.723 -1.474 RESID 564 (D): H 8.387 8.387 7.810 0.577 RESID 565 (S): N 116.058 116.058 116.338 -0.280 RESID 565 (S): HA 4.528 4.528 4.538 -0.010 RESID 565 (S): C 173.755 173.755 175.034 -1.279 RESID 565 (S): CA 58.266 58.266 58.849 -0.583 RESID 565 (S): CB 64.077 64.077 63.728 0.349 RESID 565 (S): H 8.186 8.186 8.584 -0.398 N HA C CA CB H RESID 504 (V): 3.087 -0.282 1.130 1.482 -0.874 0.287 RESID 505 (Q): 2.870 -0.094 -0.251 -0.332 0.436 0.196 RESID 506 (I): 5.776 -0.140 0.660 -0.350 0.166 0.279 RESID 507 (D): 3.925 0.239 ----- 0.406 -1.094 0.228 RESID 508 (P): ----- -0.065 0.706 0.780 -0.477 ----- RESID 509 (Y): -0.814 0.008 -0.045 -1.560 -2.640 -0.876 RESID 510 (L): 11.651 -0.480 -0.088 0.420 0.026 0.239 RESID 511 (E): 0.417 -0.169 ----- -1.428 1.269 -0.495 RESID 512 (D): 1.915 -0.345 1.594 0.664 -0.392 0.274 RESID 513 (S): 0.211 -0.027 1.013 0.728 0.422 0.935 RESID 514 (L): 1.133 0.112 0.494 -0.016 0.405 0.144 RESID 515 (C): -4.085 -0.693 1.357 1.623 4.657 0.096 RESID 516 (H): 2.075 0.227 0.579 0.244 1.659 0.934 RESID 517 (I): 5.010 0.343 0.236 -0.280 -2.677 1.688 RESID 518 (C): 3.863 0.435 0.765 0.750 4.227 0.496 RESID 519 (S): 1.426 0.189 0.309 0.767 1.050 -0.912 RESID 520 (S): -0.501 0.287 -0.094 -0.185 1.309 0.212 RESID 521 (Q): 1.059 0.172 ----- -0.733 1.492 -0.303 RESID 522 (P): ----- -0.365 -1.950 1.227 0.014 ----- RESID 523 (G): 1.275 ----- ----- 3.317 ----- 0.746 RESID 524 (P): ----- 0.217 -0.004 -0.654 0.893 ----- RESID 525 (F): -1.484 -0.109 -0.052 0.496 -0.997 0.776 RESID 526 (F): 1.547 -0.264 1.262 0.881 -0.755 1.137 RESID 527 (C): 0.267 -0.182 -0.363 1.724 1.523 -0.710 RESID 528 (R): -0.455 -0.355 -0.816 1.437 1.444 0.109 RESID 529 (D): 3.042 -0.259 1.119 2.190 1.308 0.844 RESID 530 (Q): 3.717 -0.131 0.624 1.296 -0.030 0.217 RESID 531 (V): -4.968 0.420 -0.552 -2.351 -0.559 0.028 RESID 532 (C): 4.573 -0.188 -2.360 0.003 3.187 0.684 RESID 533 (F): 10.661 -0.025 1.066 0.777 1.040 -0.368 RESID 534 (K): -2.041 -0.421 -1.411 0.053 1.413 -1.114 RESID 535 (Y): 0.088 -0.353 0.502 1.877 0.054 -1.729 RESID 536 (F): 0.565 1.226 1.743 0.065 1.308 0.617 RESID 537 (C): -1.265 0.623 -0.646 -1.413 2.622 0.619 RESID 538 (R): -1.282 -0.494 0.035 0.183 0.237 0.344 RESID 539 (S): 0.812 0.108 2.076 0.471 -0.123 -0.343 RESID 540 (C): 5.765 -0.139 1.554 3.226 4.295 1.112 RESID 541 (W): -1.272 -0.908 1.819 1.666 -1.365 0.578 RESID 542 (H): -1.422 0.036 0.012 -1.190 0.565 -0.309 RESID 543 (W): 0.997 0.073 0.148 -0.116 -1.091 -0.141 RESID 544 (R): -0.939 -0.565 -2.221 -0.612 0.727 0.202 RESID 545 (H): -7.153 -0.430 -2.826 1.587 -3.718 -0.453 RESID 546 (S): -2.537 0.343 -0.069 -0.069 0.508 -0.384 RESID 547 (M): -0.199 0.035 -0.237 -0.635 0.414 -0.082 RESID 548 (E): -1.591 -0.255 -0.673 0.677 -0.186 0.117 RESID 549 (G): 3.288 ----- -0.169 0.176 ----- 0.200 RESID 550 (L): -1.710 -0.342 -0.402 0.605 1.595 0.437 RESID 551 (R): -1.724 0.337 1.027 0.531 1.022 -0.996 RESID 552 (H): -1.363 -0.009 0.858 0.619 0.716 0.292 RESID 553 (H): 2.301 0.073 -0.068 -0.750 0.696 -0.396 RESID 554 (S): 1.945 0.245 ----- -0.532 0.021 0.137 RESID 555 (P): ----- 0.011 0.305 1.151 0.713 ----- RESID 556 (L): -3.055 0.326 -0.685 -0.838 1.078 0.091 RESID 557 (M): 3.732 0.155 -0.317 0.398 -1.858 0.378 RESID 558 (R): 1.477 -0.168 ----- 0.707 0.165 0.340 RESID 559 (N): ----- -0.002 ----- -0.043 -0.329 ----- RESID 560 (Q): -0.146 -0.100 0.937 -0.287 0.186 -0.162 RESID 561 (K): 2.507 -0.188 0.470 1.465 -0.860 0.294 RESID 562 (N): 0.814 0.062 -0.892 -1.463 -0.183 -0.169 RESID 563 (R): 4.152 -0.070 2.102 -0.266 -0.185 0.502 RESID 564 (D): 4.682 -0.130 0.687 0.764 -1.474 0.577 RESID 565 (S): -0.280 -0.010 -1.279 -0.583 0.349 -0.398 DATA CS_STAT_INFO N RMS: 3.423 ppm Count: 57 Average Difference: -1.094 +/- 3.273 ppm DATA CS_STAT_INFO HA RMS: 0.402 ppm Count: 65 Average Difference: 0.054 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.076 ppm Count: 56 Average Difference: -0.171 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.120 ppm Count: 63 Average Difference: -0.333 +/- 1.078 ppm DATA CS_STAT_INFO CB RMS: 1.555 ppm Count: 61 Average Difference: -0.365 +/- 1.524 ppm DATA CS_STAT_INFO HN RMS: 0.615 ppm Count: 57 Average Difference: -0.124 +/- 0.607 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.682 -0.149 RESID 503 (P): C 176.777 176.777 176.131 0.646 RESID 503 (P): CA 62.962 62.962 62.620 0.342 RESID 503 (P): CB 32.403 32.403 32.776 -0.373 RESID 504 (V): N 120.734 120.734 120.616 0.118 RESID 504 (V): HA 4.102 4.102 4.404 -0.302 RESID 504 (V): C 175.887 175.887 174.820 1.067 RESID 504 (V): CA 62.483 62.483 62.372 0.111 RESID 504 (V): CB 32.864 32.864 33.171 -0.307 RESID 504 (V): H 8.290 8.290 8.358 -0.068 RESID 505 (Q): N 125.069 125.069 125.772 -0.703 RESID 505 (Q): HA 4.430 4.430 4.701 -0.271 RESID 505 (Q): C 175.207 175.207 174.059 1.148 RESID 505 (Q): CA 55.476 55.476 55.152 0.324 RESID 505 (Q): CB 29.918 29.918 30.998 -1.080 RESID 505 (Q): H 8.450 8.450 8.558 -0.108 RESID 506 (I): N 123.121 123.121 120.790 2.331 RESID 506 (I): HA 4.303 4.303 4.530 -0.227 RESID 506 (I): C 175.607 175.607 173.832 1.775 RESID 506 (I): CA 60.346 60.346 61.110 -0.764 RESID 506 (I): CB 39.046 39.046 40.882 -1.836 RESID 506 (I): H 8.259 8.259 8.928 -0.669 RESID 507 (D): N 126.258 126.258 127.542 -1.284 RESID 507 (D): HA 4.909 4.909 4.990 -0.081 RESID 507 (D): CA 51.929 51.929 52.335 -0.406 RESID 507 (D): CB 41.712 41.712 42.223 -0.511 RESID 507 (D): H 8.419 8.419 8.636 -0.217 RESID 508 (P): HA 4.304 4.304 4.418 -0.114 RESID 508 (P): C 176.539 176.539 176.209 0.330 RESID 508 (P): CA 63.271 63.271 62.589 0.682 RESID 508 (P): CB 32.117 32.117 30.227 1.890 RESID 509 (Y): N 119.278 119.278 115.860 3.418 RESID 509 (Y): HA 4.486 4.486 4.600 -0.114 RESID 509 (Y): C 175.814 175.814 175.458 0.356 RESID 509 (Y): CA 57.945 57.945 56.393 1.552 RESID 509 (Y): CB 37.723 37.723 38.036 -0.313 RESID 509 (Y): H 8.218 8.218 7.809 0.409 RESID 510 (L): N 122.827 122.827 120.145 2.682 RESID 510 (L): HA 4.254 4.254 3.746 0.508 RESID 510 (L): C 176.689 176.689 178.182 -1.493 RESID 510 (L): CA 54.934 54.934 55.103 -0.169 RESID 510 (L): CB 42.647 42.647 41.581 1.066 RESID 510 (L): H 7.655 7.655 6.873 0.782 RESID 511 (E): N 120.110 120.110 119.694 0.416 RESID 511 (E): HA 4.234 4.234 4.056 0.178 RESID 511 (E): CA 55.912 55.912 59.167 -3.255 RESID 511 (E): CB 31.398 31.398 28.867 2.531 RESID 511 (E): H 8.223 8.223 9.177 -0.954 RESID 512 (D): N 120.430 120.430 121.764 -1.334 RESID 512 (D): HA 4.439 4.439 4.822 -0.383 RESID 512 (D): C 175.742 175.742 174.885 0.857 RESID 512 (D): CA 54.405 54.405 53.615 0.789 RESID 512 (D): CB 40.977 40.977 40.824 0.153 RESID 512 (D): H 8.258 8.258 8.107 0.151 RESID 513 (S): N 116.712 116.712 115.690 1.022 RESID 513 (S): HA 4.282 4.282 4.491 -0.209 RESID 513 (S): C 174.628 174.628 173.703 0.925 RESID 513 (S): CA 57.783 57.783 56.920 0.863 RESID 513 (S): CB 64.481 64.481 63.583 0.898 RESID 513 (S): H 8.004 8.004 7.407 0.597 RESID 514 (L): N 124.291 124.291 125.387 -1.096 RESID 514 (L): HA 4.360 4.360 4.241 0.119 RESID 514 (L): C 176.422 176.422 176.193 0.229 RESID 514 (L): CA 54.896 54.896 54.725 0.171 RESID 514 (L): CB 43.711 43.711 41.942 1.769 RESID 514 (L): H 8.248 8.248 8.348 -0.100 RESID 515 (C): N 121.802 121.802 124.535 -2.733 RESID 515 (C): HA 3.818 3.818 4.447 -0.629 RESID 515 (C): C 177.418 177.418 176.496 0.922 RESID 515 (C): CA 60.542 60.542 59.192 1.350 RESID 515 (C): CB 31.859 31.859 27.848 4.011 RESID 515 (C): H 8.418 8.418 8.406 0.012 RESID 516 (H): N 129.671 129.671 127.545 2.126 RESID 516 (H): HA 4.497 4.497 4.441 0.056 RESID 516 (H): C 175.845 175.845 175.977 -0.132 RESID 516 (H): CA 58.672 58.672 59.100 -0.428 RESID 516 (H): CB 31.910 31.910 29.760 2.150 RESID 516 (H): H 9.149 9.149 8.713 0.436 RESID 517 (I): N 121.766 121.766 119.739 2.027 RESID 517 (I): HA 4.170 4.170 4.077 0.093 RESID 517 (I): C 177.448 177.448 177.285 0.163 RESID 517 (I): CA 61.900 61.900 62.683 -0.783 RESID 517 (I): CB 35.256 35.256 37.811 -2.555 RESID 517 (I): H 9.347 9.347 7.982 1.365 RESID 518 (C): N 118.774 118.774 115.361 3.413 RESID 518 (C): HA 4.772 4.772 4.587 0.185 RESID 518 (C): C 176.883 176.883 175.709 1.174 RESID 518 (C): CA 59.309 59.309 58.793 0.516 RESID 518 (C): CB 31.994 31.994 29.084 2.910 RESID 518 (C): H 8.564 8.564 8.346 0.218 RESID 519 (S): N 116.362 116.362 115.911 0.451 RESID 519 (S): HA 4.403 4.403 4.108 0.295 RESID 519 (S): C 174.258 174.258 174.201 0.057 RESID 519 (S): CA 60.236 60.236 59.309 0.927 RESID 519 (S): CB 62.727 62.727 61.170 1.556 RESID 519 (S): H 7.619 7.619 8.529 -0.910 RESID 520 (S): N 113.506 113.506 114.738 -1.232 RESID 520 (S): HA 4.832 4.832 4.416 0.416 RESID 520 (S): C 172.953 172.953 173.151 -0.198 RESID 520 (S): CA 58.849 58.849 58.942 -0.093 RESID 520 (S): CB 65.701 65.701 63.791 1.910 RESID 520 (S): H 8.328 8.328 8.142 0.186 RESID 521 (Q): N 118.652 118.652 117.683 0.969 RESID 521 (Q): HA 4.932 4.932 4.800 0.132 RESID 521 (Q): CA 52.845 52.845 53.084 -0.239 RESID 521 (Q): CB 30.606 30.606 29.123 1.483 RESID 521 (Q): H 7.416 7.416 7.833 -0.417 RESID 522 (P): HA 4.415 4.415 4.793 -0.378 RESID 522 (P): C 175.086 175.086 177.231 -2.145 RESID 522 (P): CA 63.782 63.782 62.605 1.177 RESID 522 (P): CB 32.536 32.536 32.169 0.367 RESID 523 (G): N 110.217 110.217 110.500 -0.283 RESID 523 (G): CA 46.095 46.095 42.964 3.131 RESID 523 (G): H 8.909 8.909 8.065 0.844 RESID 524 (P): HA 4.457 4.457 4.288 0.169 RESID 524 (P): C 176.040 176.040 175.908 0.132 RESID 524 (P): CA 63.115 63.115 63.383 -0.268 RESID 524 (P): CB 32.830 32.830 32.360 0.470 RESID 525 (F): N 116.223 116.223 118.923 -2.700 RESID 525 (F): HA 5.039 5.039 4.715 0.324 RESID 525 (F): C 174.437 174.437 173.880 0.557 RESID 525 (F): CA 56.080 56.080 56.665 -0.585 RESID 525 (F): CB 39.780 39.780 41.393 -1.613 RESID 525 (F): H 8.148 8.148 7.679 0.469 RESID 526 (F): N 125.861 125.861 123.986 1.875 RESID 526 (F): HA 5.102 5.102 5.419 -0.317 RESID 526 (F): C 175.221 175.221 173.955 1.266 RESID 526 (F): CA 56.865 56.865 56.124 0.741 RESID 526 (F): CB 41.661 41.661 41.950 -0.289 RESID 526 (F): H 9.522 9.522 8.587 0.935 RESID 527 (C): N 128.663 128.663 127.963 0.700 RESID 527 (C): HA 4.931 4.931 5.023 -0.092 RESID 527 (C): C 174.052 174.052 174.408 -0.356 RESID 527 (C): CA 58.267 58.267 56.855 1.412 RESID 527 (C): CB 31.075 31.075 29.295 1.780 RESID 527 (C): H 7.723 7.723 8.335 -0.612 RESID 528 (R): N 125.354 125.354 125.845 -0.491 RESID 528 (R): HA 4.148 4.148 4.467 -0.319 RESID 528 (R): C 175.406 175.406 176.190 -0.784 RESID 528 (R): CA 55.971 55.971 56.070 -0.099 RESID 528 (R): CB 31.165 31.165 30.601 0.564 RESID 528 (R): H 8.866 8.866 8.770 0.096 RESID 529 (D): N 124.001 124.001 120.472 3.529 RESID 529 (D): HA 4.203 4.203 4.446 -0.243 RESID 529 (D): C 178.105 178.105 177.447 0.658 RESID 529 (D): CA 56.288 56.288 54.451 1.837 RESID 529 (D): CB 43.574 43.574 41.862 1.712 RESID 529 (D): H 8.198 8.198 7.382 0.816 RESID 530 (Q): N 125.372 125.372 124.638 0.734 RESID 530 (Q): HA 3.894 3.894 4.037 -0.143 RESID 530 (Q): C 177.471 177.471 176.811 0.660 RESID 530 (Q): CA 59.159 59.159 58.264 0.895 RESID 530 (Q): CB 28.731 28.731 28.864 -0.133 RESID 530 (Q): H 8.746 8.746 8.628 0.118 RESID 531 (V): N 113.137 113.137 118.277 -5.140 RESID 531 (V): HA 4.282 4.282 3.813 0.469 RESID 531 (V): C 176.295 176.295 176.690 -0.395 RESID 531 (V): CA 63.324 63.324 65.608 -2.284 RESID 531 (V): CB 31.457 31.457 32.193 -0.736 RESID 531 (V): H 8.659 8.659 8.877 -0.218 RESID 532 (C): N 121.034 121.034 116.711 4.323 RESID 532 (C): HA 4.568 4.568 4.854 -0.286 RESID 532 (C): C 172.994 172.994 174.784 -1.790 RESID 532 (C): CA 60.437 60.437 60.826 -0.389 RESID 532 (C): CB 31.856 31.856 28.774 3.082 RESID 532 (C): H 8.023 8.023 7.492 0.531 RESID 533 (F): N 129.389 129.389 118.810 10.579 RESID 533 (F): HA 4.197 4.197 4.080 0.117 RESID 533 (F): C 174.830 174.830 174.007 0.823 RESID 533 (F): CA 59.754 59.754 59.002 0.752 RESID 533 (F): CB 38.260 38.260 37.317 0.943 RESID 533 (F): H 7.928 7.928 8.215 -0.287 RESID 534 (K): N 113.676 113.676 116.995 -3.319 RESID 534 (K): HA 4.466 4.466 4.538 -0.072 RESID 534 (K): C 173.055 173.055 174.346 -1.291 RESID 534 (K): CA 54.068 54.068 53.923 0.145 RESID 534 (K): CB 37.800 37.800 36.713 1.087 RESID 534 (K): H 6.430 6.430 7.441 -1.011 RESID 535 (Y): N 117.686 117.686 118.186 -0.500 RESID 535 (Y): HA 5.165 5.165 5.380 -0.215 RESID 535 (Y): C 175.888 175.888 175.545 0.343 RESID 535 (Y): CA 58.593 58.593 57.506 1.087 RESID 535 (Y): CB 40.020 40.020 39.995 0.025 RESID 535 (Y): H 7.145 7.145 8.385 -1.240 RESID 536 (F): N 117.497 117.497 118.420 -0.923 RESID 536 (F): HA 6.399 6.399 5.222 1.177 RESID 536 (F): C 177.127 177.127 175.456 1.671 RESID 536 (F): CA 57.056 57.056 56.854 0.202 RESID 536 (F): CB 45.217 45.217 43.784 1.433 RESID 536 (F): H 9.608 9.608 9.167 0.441 RESID 537 (C): N 119.624 119.624 120.858 -1.234 RESID 537 (C): HA 5.499 5.499 4.959 0.540 RESID 537 (C): C 176.128 176.128 176.278 -0.150 RESID 537 (C): CA 58.097 58.097 58.469 -0.372 RESID 537 (C): CB 32.306 32.306 29.555 2.751 RESID 537 (C): H 9.777 9.777 9.163 0.614 RESID 538 (R): N 120.573 120.573 122.135 -1.562 RESID 538 (R): HA 3.791 3.791 4.138 -0.347 RESID 538 (R): C 178.403 178.403 178.271 0.132 RESID 538 (R): CA 60.937 60.937 61.096 -0.159 RESID 538 (R): CB 30.392 30.392 30.180 0.211 RESID 538 (R): H 9.375 9.375 9.148 0.227 RESID 539 (S): N 114.562 114.562 113.806 0.756 RESID 539 (S): HA 4.491 4.491 4.371 0.120 RESID 539 (S): C 178.610 178.610 176.514 2.096 RESID 539 (S): CA 62.159 62.159 61.619 0.540 RESID 539 (S): CB 62.934 62.934 63.096 -0.162 RESID 539 (S): H 8.549 8.549 8.785 -0.236 RESID 540 (C): N 126.990 126.990 120.991 5.999 RESID 540 (C): HA 4.454 4.454 4.605 -0.151 RESID 540 (C): C 178.546 178.546 176.970 1.576 RESID 540 (C): CA 65.024 65.024 61.748 3.276 RESID 540 (C): CB 30.747 30.747 26.391 4.356 RESID 540 (C): H 9.534 9.534 8.431 1.103 RESID 541 (W): N 121.037 121.037 122.345 -1.308 RESID 541 (W): HA 3.319 3.319 4.109 -0.790 RESID 541 (W): C 179.671 179.671 177.730 1.941 RESID 541 (W): CA 62.783 62.783 61.045 1.738 RESID 541 (W): CB 27.747 27.747 29.025 -1.278 RESID 541 (W): H 9.632 9.632 9.024 0.608 RESID 542 (H): N 119.251 119.251 120.120 -0.869 RESID 542 (H): HA 4.330 4.330 4.290 0.040 RESID 542 (H): C 177.291 177.291 176.698 0.593 RESID 542 (H): CA 59.909 59.909 60.712 -0.803 RESID 542 (H): CB 30.594 30.594 30.013 0.581 RESID 542 (H): H 8.073 8.073 8.157 -0.084 RESID 543 (W): N 121.212 121.212 119.899 1.313 RESID 543 (W): HA 4.231 4.231 4.236 -0.005 RESID 543 (W): C 178.256 178.256 178.120 0.136 RESID 543 (W): CA 60.959 60.959 61.211 -0.251 RESID 543 (W): CB 28.593 28.593 29.700 -1.107 RESID 543 (W): H 8.200 8.200 8.193 0.007 RESID 544 (R): N 118.044 118.044 119.882 -1.838 RESID 544 (R): HA 3.199 3.199 3.354 -0.155 RESID 544 (R): C 176.093 176.093 178.071 -1.978 RESID 544 (R): CA 57.149 57.149 58.106 -0.957 RESID 544 (R): CB 29.942 29.942 29.199 0.743 RESID 544 (R): H 8.194 8.194 8.164 0.030 RESID 545 (H): N 109.049 109.049 114.925 -5.876 RESID 545 (H): HA 3.781 3.781 4.211 -0.430 RESID 545 (H): C 173.247 173.247 175.178 -1.931 RESID 545 (H): CA 58.848 58.848 56.208 2.640 RESID 545 (H): CB 25.314 25.314 28.886 -3.571 RESID 545 (H): H 7.410 7.410 7.553 -0.143 RESID 546 (S): N 112.353 112.353 114.409 -2.056 RESID 546 (S): HA 4.336 4.336 3.984 0.352 RESID 546 (S): C 174.714 174.714 174.076 0.638 RESID 546 (S): CA 59.042 59.042 58.933 0.109 RESID 546 (S): CB 63.464 63.464 63.005 0.459 RESID 546 (S): H 6.948 6.948 7.026 -0.078 RESID 547 (M): N 121.366 121.366 120.637 0.729 RESID 547 (M): HA 4.188 4.188 4.172 0.016 RESID 547 (M): C 175.421 175.421 176.300 -0.879 RESID 547 (M): CA 55.504 55.504 54.069 1.435 RESID 547 (M): CB 33.318 33.318 32.029 1.289 RESID 547 (M): H 6.821 6.821 7.066 -0.245 RESID 548 (E): N 122.898 122.898 123.046 -0.148 RESID 548 (E): HA 3.807 3.807 4.132 -0.325 RESID 548 (E): C 176.918 176.918 177.448 -0.530 RESID 548 (E): CA 58.746 58.746 58.083 0.663 RESID 548 (E): CB 29.505 29.505 29.831 -0.326 RESID 548 (E): H 8.515 8.515 8.415 0.100 RESID 549 (G): N 112.898 112.898 110.773 2.125 RESID 549 (G): C 174.645 174.645 174.758 -0.113 RESID 549 (G): CA 45.411 45.411 45.332 0.079 RESID 549 (G): H 8.950 8.950 8.682 0.268 RESID 550 (L): N 118.164 118.164 118.922 -0.758 RESID 550 (L): HA 3.928 3.928 4.261 -0.333 RESID 550 (L): C 177.030 177.030 177.580 -0.550 RESID 550 (L): CA 54.291 54.291 53.869 0.422 RESID 550 (L): CB 42.968 42.968 41.499 1.469 RESID 550 (L): H 7.702 7.702 7.324 0.378 RESID 551 (R): N 115.914 115.914 118.526 -2.612 RESID 551 (R): HA 4.405 4.405 4.051 0.354 RESID 551 (R): C 177.206 177.206 176.588 0.618 RESID 551 (R): CA 58.406 58.406 57.824 0.582 RESID 551 (R): CB 30.360 30.360 29.619 0.741 RESID 551 (R): H 7.299 7.299 8.300 -1.001 RESID 552 (H): N 113.766 113.766 115.247 -1.481 RESID 552 (H): HA 4.692 4.692 4.683 0.009 RESID 552 (H): C 175.959 175.959 175.368 0.591 RESID 552 (H): CA 56.223 56.223 55.795 0.428 RESID 552 (H): CB 30.228 30.228 29.579 0.649 RESID 552 (H): H 8.480 8.480 8.044 0.436 RESID 553 (H): N 122.502 122.502 120.014 2.488 RESID 553 (H): HA 4.459 4.459 4.307 0.152 RESID 553 (H): C 174.820 174.820 174.763 0.057 RESID 553 (H): CA 55.553 55.553 56.295 -0.742 RESID 553 (H): CB 31.320 31.320 30.455 0.865 RESID 553 (H): H 6.954 6.954 7.350 -0.396 RESID 554 (S): N 117.586 117.586 116.364 1.222 RESID 554 (S): HA 5.128 5.128 4.985 0.143 RESID 554 (S): CA 55.199 55.199 55.814 -0.615 RESID 554 (S): CB 64.833 64.833 64.873 -0.039 RESID 554 (S): H 8.668 8.668 8.428 0.240 RESID 555 (P): HA 4.296 4.296 4.985 -0.689 RESID 555 (P): C 176.447 176.447 177.140 -0.693 RESID 555 (P): CA 63.029 63.029 62.350 0.679 RESID 555 (P): CB 31.779 31.779 32.231 -0.452 RESID 556 (L): N 123.469 123.469 118.547 4.922 RESID 556 (L): HA 4.788 4.788 4.479 0.309 RESID 556 (L): C 176.176 176.176 176.845 -0.669 RESID 556 (L): CA 54.247 54.247 54.887 -0.640 RESID 556 (L): CB 44.237 44.237 41.973 2.264 RESID 556 (L): H 8.802 8.802 7.944 0.858 RESID 557 (M): N 122.362 122.362 120.500 1.862 RESID 557 (M): HA 4.983 4.983 4.712 0.271 RESID 557 (M): C 175.983 175.983 176.026 -0.043 RESID 557 (M): CA 54.641 54.641 54.916 -0.275 RESID 557 (M): CB 34.181 34.181 33.472 0.709 RESID 557 (M): H 8.624 8.624 8.231 0.393 RESID 558 (R): N 123.450 123.450 125.983 -2.533 RESID 558 (R): HA 4.302 4.302 4.554 -0.252 RESID 558 (R): CA 56.545 56.545 56.006 0.539 RESID 558 (R): CB 31.139 31.139 30.648 0.491 RESID 558 (R): H 8.901 8.901 8.661 0.240 RESID 559 (N): HA 4.642 4.642 4.804 -0.162 RESID 559 (N): CA 53.286 53.286 52.671 0.615 RESID 559 (N): CB 38.877 38.877 40.725 -1.848 RESID 560 (Q): N 121.173 121.173 120.355 0.818 RESID 560 (Q): HA 4.308 4.308 4.574 -0.266 RESID 560 (Q): C 175.883 175.883 174.826 1.057 RESID 560 (Q): CA 56.023 56.023 55.252 0.771 RESID 560 (Q): CB 29.702 29.702 31.547 -1.845 RESID 560 (Q): H 8.284 8.284 8.488 -0.204 RESID 561 (K): N 122.223 122.223 123.319 -1.096 RESID 561 (K): HA 4.267 4.267 4.287 -0.020 RESID 561 (K): C 176.349 176.349 176.486 -0.137 RESID 561 (K): CA 56.659 56.659 56.061 0.598 RESID 561 (K): CB 32.966 32.966 33.110 -0.144 RESID 561 (K): H 8.350 8.350 8.510 -0.160 RESID 562 (N): N 119.683 119.683 121.240 -1.557 RESID 562 (N): HA 4.681 4.681 4.746 -0.065 RESID 562 (N): C 175.298 175.298 174.737 0.561 RESID 562 (N): CA 53.375 53.375 53.639 -0.265 RESID 562 (N): CB 38.920 38.920 39.468 -0.548 RESID 562 (N): H 8.440 8.440 8.558 -0.118 RESID 563 (R): N 121.405 121.405 122.989 -1.584 RESID 563 (R): HA 4.315 4.315 4.456 -0.141 RESID 563 (R): C 176.088 176.088 176.114 -0.026 RESID 563 (R): CA 56.489 56.489 56.184 0.305 RESID 563 (R): CB 30.775 30.775 32.955 -2.180 RESID 563 (R): H 8.333 8.333 8.310 0.023 RESID 564 (D): N 121.203 121.203 123.781 -2.578 RESID 564 (D): HA 4.667 4.667 4.300 0.367 RESID 564 (D): C 176.148 176.148 176.712 -0.564 RESID 564 (D): CA 54.597 54.597 56.388 -1.791 RESID 564 (D): CB 41.249 41.249 40.065 1.184 RESID 564 (D): H 8.387 8.387 9.014 -0.627 RESID 565 (S): N 116.058 116.058 115.970 0.088 RESID 565 (S): HA 4.528 4.528 4.296 0.232 RESID 565 (S): C 173.755 173.755 175.398 -1.643 RESID 565 (S): CA 58.266 58.266 59.360 -1.094 RESID 565 (S): CB 64.077 64.077 63.586 0.491 RESID 565 (S): H 8.186 8.186 8.209 -0.023 N HA C CA CB H RESID 504 (V): 0.118 -0.302 1.067 0.111 -0.307 -0.068 RESID 505 (Q): -0.703 -0.271 1.148 0.324 -1.080 -0.108 RESID 506 (I): 2.331 -0.227 1.775 -0.764 -1.836 -0.669 RESID 507 (D): -1.284 -0.081 ----- -0.406 -0.511 -0.217 RESID 508 (P): ----- -0.114 0.330 0.682 1.890 ----- RESID 509 (Y): 3.418 -0.114 0.356 1.552 -0.313 0.409 RESID 510 (L): 2.682 0.508 -1.493 -0.169 1.066 0.782 RESID 511 (E): 0.416 0.178 ----- -3.255 2.531 -0.954 RESID 512 (D): -1.334 -0.383 0.857 0.789 0.153 0.151 RESID 513 (S): 1.022 -0.209 0.925 0.863 0.898 0.597 RESID 514 (L): -1.096 0.119 0.229 0.171 1.769 -0.100 RESID 515 (C): -2.733 -0.629 0.922 1.350 4.011 0.012 RESID 516 (H): 2.126 0.056 -0.132 -0.428 2.150 0.436 RESID 517 (I): 2.027 0.093 0.163 -0.783 -2.555 1.365 RESID 518 (C): 3.413 0.185 1.174 0.516 2.910 0.218 RESID 519 (S): 0.451 0.295 0.057 0.927 1.556 -0.910 RESID 520 (S): -1.232 0.416 -0.198 -0.093 1.910 0.186 RESID 521 (Q): 0.969 0.132 ----- -0.239 1.483 -0.417 RESID 522 (P): ----- -0.378 -2.145 1.177 0.367 ----- RESID 523 (G): -0.283 ----- ----- 3.131 ----- 0.844 RESID 524 (P): ----- 0.169 0.132 -0.268 0.470 ----- RESID 525 (F): -2.700 0.324 0.557 -0.585 -1.613 0.469 RESID 526 (F): 1.875 -0.317 1.266 0.741 -0.289 0.935 RESID 527 (C): 0.700 -0.092 -0.356 1.412 1.780 -0.612 RESID 528 (R): -0.491 -0.319 -0.784 -0.099 0.564 0.096 RESID 529 (D): 3.529 -0.243 0.658 1.837 1.712 0.816 RESID 530 (Q): 0.734 -0.143 0.660 0.895 -0.133 0.118 RESID 531 (V): -5.140 0.469 -0.395 -2.284 -0.736 -0.218 RESID 532 (C): 4.323 -0.286 -1.790 -0.389 3.082 0.531 RESID 533 (F): 10.579 0.117 0.823 0.752 0.943 -0.287 RESID 534 (K): -3.319 -0.072 -1.291 0.145 1.087 -1.011 RESID 535 (Y): -0.500 -0.215 0.343 1.087 0.025 -1.240 RESID 536 (F): -0.923 1.177 1.671 0.202 1.433 0.441 RESID 537 (C): -1.234 0.540 -0.150 -0.372 2.751 0.614 RESID 538 (R): -1.562 -0.347 0.132 -0.159 0.211 0.227 RESID 539 (S): 0.756 0.120 2.096 0.540 -0.162 -0.236 RESID 540 (C): 5.999 -0.151 1.576 3.276 4.356 1.103 RESID 541 (W): -1.308 -0.790 1.941 1.738 -1.278 0.608 RESID 542 (H): -0.869 0.040 0.593 -0.803 0.581 -0.084 RESID 543 (W): 1.313 -0.005 0.136 -0.251 -1.107 0.007 RESID 544 (R): -1.838 -0.155 -1.978 -0.957 0.743 0.030 RESID 545 (H): -5.876 -0.430 -1.931 2.640 -3.571 -0.143 RESID 546 (S): -2.056 0.352 0.638 0.109 0.459 -0.078 RESID 547 (M): 0.729 0.016 -0.879 1.435 1.289 -0.245 RESID 548 (E): -0.148 -0.325 -0.530 0.663 -0.326 0.100 RESID 549 (G): 2.125 ----- -0.113 0.079 ----- 0.268 RESID 550 (L): -0.758 -0.333 -0.550 0.422 1.469 0.378 RESID 551 (R): -2.612 0.354 0.618 0.582 0.741 -1.001 RESID 552 (H): -1.481 0.009 0.591 0.428 0.649 0.436 RESID 553 (H): 2.488 0.152 0.057 -0.742 0.865 -0.396 RESID 554 (S): 1.222 0.143 ----- -0.615 -0.039 0.240 RESID 555 (P): ----- -0.689 -0.693 0.679 -0.452 ----- RESID 556 (L): 4.922 0.309 -0.669 -0.640 2.264 0.858 RESID 557 (M): 1.862 0.271 -0.043 -0.275 0.709 0.393 RESID 558 (R): -2.533 -0.252 ----- 0.539 0.491 0.240 RESID 559 (N): ----- -0.162 ----- 0.615 -1.848 ----- RESID 560 (Q): 0.818 -0.266 1.057 0.771 -1.845 -0.204 RESID 561 (K): -1.096 -0.020 -0.137 0.598 -0.144 -0.160 RESID 562 (N): -1.557 -0.065 0.561 -0.265 -0.548 -0.118 RESID 563 (R): -1.584 -0.141 -0.026 0.305 -2.180 0.023 RESID 564 (D): -2.578 0.367 -0.564 -1.791 1.184 -0.627 RESID 565 (S): 0.088 0.232 -1.643 -1.094 0.491 -0.023 DATA CS_STAT_INFO N RMS: 2.687 ppm Count: 57 Average Difference: -0.214 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.387 ppm Count: 65 Average Difference: 0.033 +/- 0.388 ppm DATA CS_STAT_INFO C RMS: 0.998 ppm Count: 56 Average Difference: -0.130 +/- 0.999 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 63 Average Difference: -0.265 +/- 1.099 ppm DATA CS_STAT_INFO CB RMS: 1.601 ppm Count: 61 Average Difference: -0.489 +/- 1.538 ppm DATA CS_STAT_INFO HN RMS: 0.546 ppm Count: 57 Average Difference: -0.067 +/- 0.547 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.549 -0.016 RESID 503 (P): C 176.777 176.777 176.783 -0.006 RESID 503 (P): CA 62.962 62.962 62.141 0.821 RESID 503 (P): CB 32.403 32.403 32.724 -0.321 RESID 504 (V): N 120.734 120.734 121.123 -0.389 RESID 504 (V): HA 4.102 4.102 4.066 0.036 RESID 504 (V): C 175.887 175.887 176.802 -0.915 RESID 504 (V): CA 62.483 62.483 62.942 -0.459 RESID 504 (V): CB 32.864 32.864 32.070 0.794 RESID 504 (V): H 8.290 8.290 8.277 0.013 RESID 505 (Q): N 125.069 125.069 126.548 -1.479 RESID 505 (Q): HA 4.430 4.430 4.462 -0.032 RESID 505 (Q): C 175.207 175.207 176.019 -0.812 RESID 505 (Q): CA 55.476 55.476 54.707 0.769 RESID 505 (Q): CB 29.918 29.918 29.521 0.397 RESID 505 (Q): H 8.450 8.450 8.310 0.140 RESID 506 (I): N 123.121 123.121 122.637 0.484 RESID 506 (I): HA 4.303 4.303 4.061 0.242 RESID 506 (I): C 175.607 175.607 175.556 0.051 RESID 506 (I): CA 60.346 60.346 61.167 -0.821 RESID 506 (I): CB 39.046 39.046 38.857 0.189 RESID 506 (I): H 8.259 8.259 8.363 -0.104 RESID 507 (D): N 126.258 126.258 120.426 5.832 RESID 507 (D): HA 4.909 4.909 4.935 -0.026 RESID 507 (D): CA 51.929 51.929 52.297 -0.368 RESID 507 (D): CB 41.712 41.712 40.848 0.864 RESID 507 (D): H 8.419 8.419 7.864 0.555 RESID 508 (P): HA 4.304 4.304 4.381 -0.077 RESID 508 (P): C 176.539 176.539 176.562 -0.023 RESID 508 (P): CA 63.271 63.271 62.844 0.427 RESID 508 (P): CB 32.117 32.117 32.387 -0.270 RESID 509 (Y): N 119.278 119.278 120.368 -1.090 RESID 509 (Y): HA 4.486 4.486 4.519 -0.033 RESID 509 (Y): C 175.814 175.814 175.880 -0.066 RESID 509 (Y): CA 57.945 57.945 58.890 -0.945 RESID 509 (Y): CB 37.723 37.723 38.635 -0.912 RESID 509 (Y): H 8.218 8.218 8.701 -0.483 RESID 510 (L): N 122.827 122.827 118.968 3.859 RESID 510 (L): HA 4.254 4.254 4.527 -0.273 RESID 510 (L): C 176.689 176.689 176.620 0.069 RESID 510 (L): CA 54.934 54.934 54.272 0.662 RESID 510 (L): CB 42.647 42.647 42.737 -0.090 RESID 510 (L): H 7.655 7.655 7.460 0.195 RESID 511 (E): N 120.110 120.110 120.969 -0.859 RESID 511 (E): HA 4.234 4.234 4.555 -0.321 RESID 511 (E): CA 55.912 55.912 55.470 0.442 RESID 511 (E): CB 31.398 31.398 32.271 -0.873 RESID 511 (E): H 8.223 8.223 8.748 -0.525 RESID 512 (D): N 120.430 120.430 123.233 -2.803 RESID 512 (D): HA 4.439 4.439 4.796 -0.357 RESID 512 (D): C 175.742 175.742 175.571 0.171 RESID 512 (D): CA 54.405 54.405 54.154 0.251 RESID 512 (D): CB 40.977 40.977 39.644 1.333 RESID 512 (D): H 8.258 8.258 8.563 -0.305 RESID 513 (S): N 116.712 116.712 117.102 -0.390 RESID 513 (S): HA 4.282 4.282 4.193 0.089 RESID 513 (S): C 174.628 174.628 174.050 0.578 RESID 513 (S): CA 57.783 57.783 58.067 -0.284 RESID 513 (S): CB 64.481 64.481 63.631 0.850 RESID 513 (S): H 8.004 8.004 7.889 0.115 RESID 514 (L): N 124.291 124.291 125.958 -1.667 RESID 514 (L): HA 4.360 4.360 4.131 0.229 RESID 514 (L): C 176.422 176.422 175.837 0.585 RESID 514 (L): CA 54.896 54.896 55.315 -0.419 RESID 514 (L): CB 43.711 43.711 42.892 0.819 RESID 514 (L): H 8.248 8.248 7.986 0.262 RESID 515 (C): N 121.802 121.802 126.602 -4.800 RESID 515 (C): HA 3.818 3.818 4.439 -0.621 RESID 515 (C): C 177.418 177.418 175.957 1.461 RESID 515 (C): CA 60.542 60.542 58.826 1.716 RESID 515 (C): CB 31.859 31.859 27.306 4.553 RESID 515 (C): H 8.418 8.418 8.325 0.093 RESID 516 (H): N 129.671 129.671 127.474 2.197 RESID 516 (H): HA 4.497 4.497 4.396 0.101 RESID 516 (H): C 175.845 175.845 175.659 0.186 RESID 516 (H): CA 58.672 58.672 58.640 0.032 RESID 516 (H): CB 31.910 31.910 29.555 2.355 RESID 516 (H): H 9.149 9.149 8.569 0.580 RESID 517 (I): N 121.766 121.766 117.762 4.004 RESID 517 (I): HA 4.170 4.170 3.985 0.185 RESID 517 (I): C 177.448 177.448 177.336 0.112 RESID 517 (I): CA 61.900 61.900 62.292 -0.392 RESID 517 (I): CB 35.256 35.256 37.773 -2.517 RESID 517 (I): H 9.347 9.347 7.616 1.731 RESID 518 (C): N 118.774 118.774 116.143 2.631 RESID 518 (C): HA 4.772 4.772 4.404 0.368 RESID 518 (C): C 176.883 176.883 175.973 0.910 RESID 518 (C): CA 59.309 59.309 58.537 0.772 RESID 518 (C): CB 31.994 31.994 28.452 3.542 RESID 518 (C): H 8.564 8.564 8.127 0.437 RESID 519 (S): N 116.362 116.362 115.236 1.126 RESID 519 (S): HA 4.403 4.403 4.153 0.250 RESID 519 (S): C 174.258 174.258 173.875 0.383 RESID 519 (S): CA 60.236 60.236 59.519 0.717 RESID 519 (S): CB 62.727 62.727 61.599 1.128 RESID 519 (S): H 7.619 7.619 8.549 -0.930 RESID 520 (S): N 113.506 113.506 114.052 -0.546 RESID 520 (S): HA 4.832 4.832 4.585 0.247 RESID 520 (S): C 172.953 172.953 173.409 -0.456 RESID 520 (S): CA 58.849 58.849 59.273 -0.424 RESID 520 (S): CB 65.701 65.701 65.074 0.627 RESID 520 (S): H 8.328 8.328 8.026 0.302 RESID 521 (Q): N 118.652 118.652 118.854 -0.202 RESID 521 (Q): HA 4.932 4.932 4.774 0.158 RESID 521 (Q): CA 52.845 52.845 53.354 -0.509 RESID 521 (Q): CB 30.606 30.606 31.565 -0.959 RESID 521 (Q): H 7.416 7.416 7.750 -0.334 RESID 522 (P): HA 4.415 4.415 4.787 -0.372 RESID 522 (P): C 175.086 175.086 176.951 -1.865 RESID 522 (P): CA 63.782 63.782 62.429 1.353 RESID 522 (P): CB 32.536 32.536 32.277 0.259 RESID 523 (G): N 110.217 110.217 110.583 -0.366 RESID 523 (G): CA 46.095 46.095 43.050 3.045 RESID 523 (G): H 8.909 8.909 8.058 0.851 RESID 524 (P): HA 4.457 4.457 4.246 0.211 RESID 524 (P): C 176.040 176.040 176.195 -0.155 RESID 524 (P): CA 63.115 63.115 63.666 -0.551 RESID 524 (P): CB 32.830 32.830 32.029 0.801 RESID 525 (F): N 116.223 116.223 118.693 -2.470 RESID 525 (F): HA 5.039 5.039 4.664 0.375 RESID 525 (F): C 174.437 174.437 174.503 -0.066 RESID 525 (F): CA 56.080 56.080 56.886 -0.806 RESID 525 (F): CB 39.780 39.780 41.018 -1.238 RESID 525 (F): H 8.148 8.148 7.708 0.440 RESID 526 (F): N 125.861 125.861 123.991 1.870 RESID 526 (F): HA 5.102 5.102 5.486 -0.384 RESID 526 (F): C 175.221 175.221 173.868 1.353 RESID 526 (F): CA 56.865 56.865 56.431 0.434 RESID 526 (F): CB 41.661 41.661 42.414 -0.753 RESID 526 (F): H 9.522 9.522 8.801 0.721 RESID 527 (C): N 128.663 128.663 128.468 0.195 RESID 527 (C): HA 4.931 4.931 5.054 -0.123 RESID 527 (C): C 174.052 174.052 174.211 -0.159 RESID 527 (C): CA 58.267 58.267 56.703 1.564 RESID 527 (C): CB 31.075 31.075 30.217 0.858 RESID 527 (C): H 7.723 7.723 8.282 -0.559 RESID 528 (R): N 125.354 125.354 125.931 -0.577 RESID 528 (R): HA 4.148 4.148 4.384 -0.236 RESID 528 (R): C 175.406 175.406 175.878 -0.472 RESID 528 (R): CA 55.971 55.971 55.854 0.117 RESID 528 (R): CB 31.165 31.165 29.926 1.239 RESID 528 (R): H 8.866 8.866 8.538 0.328 RESID 529 (D): N 124.001 124.001 121.923 2.078 RESID 529 (D): HA 4.203 4.203 4.486 -0.283 RESID 529 (D): C 178.105 178.105 177.458 0.647 RESID 529 (D): CA 56.288 56.288 54.608 1.680 RESID 529 (D): CB 43.574 43.574 41.950 1.623 RESID 529 (D): H 8.198 8.198 7.465 0.733 RESID 530 (Q): N 125.372 125.372 124.652 0.720 RESID 530 (Q): HA 3.894 3.894 4.052 -0.158 RESID 530 (Q): C 177.471 177.471 176.827 0.644 RESID 530 (Q): CA 59.159 59.159 58.266 0.893 RESID 530 (Q): CB 28.731 28.731 28.957 -0.226 RESID 530 (Q): H 8.746 8.746 8.721 0.025 RESID 531 (V): N 113.137 113.137 118.301 -5.164 RESID 531 (V): HA 4.282 4.282 3.854 0.428 RESID 531 (V): C 176.295 176.295 177.337 -1.042 RESID 531 (V): CA 63.324 63.324 65.311 -1.987 RESID 531 (V): CB 31.457 31.457 32.088 -0.631 RESID 531 (V): H 8.659 8.659 8.995 -0.336 RESID 532 (C): N 121.034 121.034 117.632 3.402 RESID 532 (C): HA 4.568 4.568 4.836 -0.268 RESID 532 (C): C 172.994 172.994 175.145 -2.151 RESID 532 (C): CA 60.437 60.437 60.787 -0.350 RESID 532 (C): CB 31.856 31.856 28.863 2.993 RESID 532 (C): H 8.023 8.023 7.583 0.440 RESID 533 (F): N 129.389 129.389 119.503 9.886 RESID 533 (F): HA 4.197 4.197 4.243 -0.046 RESID 533 (F): C 174.830 174.830 174.206 0.624 RESID 533 (F): CA 59.754 59.754 59.206 0.548 RESID 533 (F): CB 38.260 38.260 37.288 0.972 RESID 533 (F): H 7.928 7.928 8.253 -0.325 RESID 534 (K): N 113.676 113.676 117.007 -3.331 RESID 534 (K): HA 4.466 4.466 4.672 -0.206 RESID 534 (K): C 173.055 173.055 174.430 -1.375 RESID 534 (K): CA 54.068 54.068 54.055 0.013 RESID 534 (K): CB 37.800 37.800 37.101 0.699 RESID 534 (K): H 6.430 6.430 7.646 -1.216 RESID 535 (Y): N 117.686 117.686 117.997 -0.311 RESID 535 (Y): HA 5.165 5.165 5.488 -0.323 RESID 535 (Y): C 175.888 175.888 175.556 0.332 RESID 535 (Y): CA 58.593 58.593 57.078 1.515 RESID 535 (Y): CB 40.020 40.020 40.009 0.011 RESID 535 (Y): H 7.145 7.145 8.090 -0.945 RESID 536 (F): N 117.497 117.497 117.985 -0.488 RESID 536 (F): HA 6.399 6.399 5.195 1.204 RESID 536 (F): C 177.127 177.127 175.315 1.812 RESID 536 (F): CA 57.056 57.056 56.784 0.272 RESID 536 (F): CB 45.217 45.217 43.946 1.271 RESID 536 (F): H 9.608 9.608 9.189 0.419 RESID 537 (C): N 119.624 119.624 120.321 -0.697 RESID 537 (C): HA 5.499 5.499 5.060 0.439 RESID 537 (C): C 176.128 176.128 176.399 -0.271 RESID 537 (C): CA 58.097 58.097 58.042 0.055 RESID 537 (C): CB 32.306 32.306 29.938 2.368 RESID 537 (C): H 9.777 9.777 9.139 0.638 RESID 538 (R): N 120.573 120.573 121.752 -1.179 RESID 538 (R): HA 3.791 3.791 4.092 -0.301 RESID 538 (R): C 178.403 178.403 178.055 0.348 RESID 538 (R): CA 60.937 60.937 60.218 0.719 RESID 538 (R): CB 30.392 30.392 29.394 0.998 RESID 538 (R): H 9.375 9.375 9.061 0.314 RESID 539 (S): N 114.562 114.562 115.254 -0.692 RESID 539 (S): HA 4.491 4.491 4.512 -0.021 RESID 539 (S): C 178.610 178.610 176.476 2.134 RESID 539 (S): CA 62.159 62.159 61.742 0.417 RESID 539 (S): CB 62.934 62.934 63.150 -0.216 RESID 539 (S): H 8.549 8.549 8.766 -0.217 RESID 540 (C): N 126.990 126.990 121.430 5.560 RESID 540 (C): HA 4.454 4.454 4.676 -0.222 RESID 540 (C): C 178.546 178.546 177.101 1.445 RESID 540 (C): CA 65.024 65.024 61.741 3.283 RESID 540 (C): CB 30.747 30.747 26.824 3.923 RESID 540 (C): H 9.534 9.534 8.393 1.141 RESID 541 (W): N 121.037 121.037 122.293 -1.256 RESID 541 (W): HA 3.319 3.319 4.182 -0.863 RESID 541 (W): C 179.671 179.671 177.623 2.048 RESID 541 (W): CA 62.783 62.783 60.958 1.825 RESID 541 (W): CB 27.747 27.747 29.012 -1.266 RESID 541 (W): H 9.632 9.632 9.063 0.569 RESID 542 (H): N 119.251 119.251 120.553 -1.302 RESID 542 (H): HA 4.330 4.330 4.262 0.068 RESID 542 (H): C 177.291 177.291 177.448 -0.157 RESID 542 (H): CA 59.909 59.909 60.942 -1.033 RESID 542 (H): CB 30.594 30.594 30.187 0.407 RESID 542 (H): H 8.073 8.073 7.963 0.110 RESID 543 (W): N 121.212 121.212 121.690 -0.478 RESID 543 (W): HA 4.231 4.231 4.231 0.000 RESID 543 (W): C 178.256 178.256 177.682 0.574 RESID 543 (W): CA 60.959 60.959 61.532 -0.573 RESID 543 (W): CB 28.593 28.593 29.420 -0.827 RESID 543 (W): H 8.200 8.200 8.440 -0.240 RESID 544 (R): N 118.044 118.044 117.994 0.050 RESID 544 (R): HA 3.199 3.199 3.444 -0.245 RESID 544 (R): C 176.093 176.093 178.389 -2.296 RESID 544 (R): CA 57.149 57.149 57.910 -0.761 RESID 544 (R): CB 29.942 29.942 29.315 0.627 RESID 544 (R): H 8.194 8.194 8.078 0.116 RESID 545 (H): N 109.049 109.049 115.378 -6.329 RESID 545 (H): HA 3.781 3.781 4.185 -0.404 RESID 545 (H): C 173.247 173.247 175.942 -2.695 RESID 545 (H): CA 58.848 58.848 57.047 1.801 RESID 545 (H): CB 25.314 25.314 28.820 -3.506 RESID 545 (H): H 7.410 7.410 7.815 -0.405 RESID 546 (S): N 112.353 112.353 114.232 -1.879 RESID 546 (S): HA 4.336 4.336 4.080 0.256 RESID 546 (S): C 174.714 174.714 174.386 0.328 RESID 546 (S): CA 59.042 59.042 59.971 -0.929 RESID 546 (S): CB 63.464 63.464 63.079 0.385 RESID 546 (S): H 6.948 6.948 7.254 -0.306 RESID 547 (M): N 121.366 121.366 121.065 0.301 RESID 547 (M): HA 4.188 4.188 4.203 -0.015 RESID 547 (M): C 175.421 175.421 176.073 -0.652 RESID 547 (M): CA 55.504 55.504 53.891 1.613 RESID 547 (M): CB 33.318 33.318 32.338 0.980 RESID 547 (M): H 6.821 6.821 7.035 -0.214 RESID 548 (E): N 122.898 122.898 123.668 -0.770 RESID 548 (E): HA 3.807 3.807 4.095 -0.288 RESID 548 (E): C 176.918 176.918 177.098 -0.180 RESID 548 (E): CA 58.746 58.746 57.705 1.041 RESID 548 (E): CB 29.505 29.505 29.687 -0.182 RESID 548 (E): H 8.515 8.515 8.426 0.089 RESID 549 (G): N 112.898 112.898 109.734 3.164 RESID 549 (G): C 174.645 174.645 174.625 0.020 RESID 549 (G): CA 45.411 45.411 45.209 0.202 RESID 549 (G): H 8.950 8.950 8.739 0.211 RESID 550 (L): N 118.164 118.164 119.284 -1.120 RESID 550 (L): HA 3.928 3.928 4.357 -0.429 RESID 550 (L): C 177.030 177.030 177.431 -0.401 RESID 550 (L): CA 54.291 54.291 53.819 0.472 RESID 550 (L): CB 42.968 42.968 41.315 1.653 RESID 550 (L): H 7.702 7.702 7.291 0.411 RESID 551 (R): N 115.914 115.914 119.672 -3.758 RESID 551 (R): HA 4.405 4.405 4.081 0.324 RESID 551 (R): C 177.206 177.206 177.019 0.187 RESID 551 (R): CA 58.406 58.406 58.326 0.080 RESID 551 (R): CB 30.360 30.360 29.823 0.537 RESID 551 (R): H 7.299 7.299 8.293 -0.994 RESID 552 (H): N 113.766 113.766 114.260 -0.494 RESID 552 (H): HA 4.692 4.692 4.669 0.023 RESID 552 (H): C 175.959 175.959 175.197 0.762 RESID 552 (H): CA 56.223 56.223 55.757 0.466 RESID 552 (H): CB 30.228 30.228 29.462 0.766 RESID 552 (H): H 8.480 8.480 8.160 0.320 RESID 553 (H): N 122.502 122.502 121.095 1.407 RESID 553 (H): HA 4.459 4.459 4.437 0.022 RESID 553 (H): C 174.820 174.820 174.622 0.198 RESID 553 (H): CA 55.553 55.553 56.222 -0.669 RESID 553 (H): CB 31.320 31.320 30.422 0.898 RESID 553 (H): H 6.954 6.954 7.413 -0.459 RESID 554 (S): N 117.586 117.586 116.217 1.369 RESID 554 (S): HA 5.128 5.128 4.878 0.250 RESID 554 (S): CA 55.199 55.199 55.414 -0.215 RESID 554 (S): CB 64.833 64.833 65.298 -0.465 RESID 554 (S): H 8.668 8.668 8.233 0.435 RESID 555 (P): HA 4.296 4.296 4.428 -0.132 RESID 555 (P): C 176.447 176.447 176.370 0.077 RESID 555 (P): CA 63.029 63.029 62.110 0.919 RESID 555 (P): CB 31.779 31.779 31.644 0.135 RESID 556 (L): N 123.469 123.469 125.520 -2.051 RESID 556 (L): HA 4.788 4.788 4.409 0.379 RESID 556 (L): C 176.176 176.176 177.384 -1.208 RESID 556 (L): CA 54.247 54.247 54.431 -0.184 RESID 556 (L): CB 44.237 44.237 42.863 1.374 RESID 556 (L): H 8.802 8.802 7.948 0.854 RESID 557 (M): N 122.362 122.362 120.982 1.380 RESID 557 (M): HA 4.983 4.983 4.475 0.508 RESID 557 (M): C 175.983 175.983 176.205 -0.222 RESID 557 (M): CA 54.641 54.641 54.681 -0.040 RESID 557 (M): CB 34.181 34.181 31.978 2.203 RESID 557 (M): H 8.624 8.624 8.231 0.393 RESID 558 (R): N 123.450 123.450 124.572 -1.122 RESID 558 (R): HA 4.302 4.302 4.332 -0.030 RESID 558 (R): CA 56.545 56.545 56.101 0.444 RESID 558 (R): CB 31.139 31.139 31.005 0.134 RESID 558 (R): H 8.901 8.901 8.510 0.391 RESID 559 (N): HA 4.642 4.642 4.606 0.036 RESID 559 (N): CA 53.286 53.286 53.784 -0.498 RESID 559 (N): CB 38.877 38.877 39.477 -0.600 RESID 560 (Q): N 121.173 121.173 121.978 -0.805 RESID 560 (Q): HA 4.308 4.308 4.457 -0.149 RESID 560 (Q): C 175.883 175.883 174.516 1.367 RESID 560 (Q): CA 56.023 56.023 55.000 1.023 RESID 560 (Q): CB 29.702 29.702 31.101 -1.399 RESID 560 (Q): H 8.284 8.284 8.385 -0.101 RESID 561 (K): N 122.223 122.223 122.683 -0.460 RESID 561 (K): HA 4.267 4.267 4.318 -0.051 RESID 561 (K): C 176.349 176.349 176.033 0.316 RESID 561 (K): CA 56.659 56.659 56.812 -0.153 RESID 561 (K): CB 32.966 32.966 32.710 0.256 RESID 561 (K): H 8.350 8.350 8.448 -0.098 RESID 562 (N): N 119.683 119.683 120.012 -0.329 RESID 562 (N): HA 4.681 4.681 4.908 -0.227 RESID 562 (N): C 175.298 175.298 173.700 1.598 RESID 562 (N): CA 53.375 53.375 52.858 0.516 RESID 562 (N): CB 38.920 38.920 39.919 -0.999 RESID 562 (N): H 8.440 8.440 8.516 -0.076 RESID 563 (R): N 121.405 121.405 122.686 -1.281 RESID 563 (R): HA 4.315 4.315 4.481 -0.166 RESID 563 (R): C 176.088 176.088 174.130 1.958 RESID 563 (R): CA 56.489 56.489 55.621 0.868 RESID 563 (R): CB 30.775 30.775 31.993 -1.218 RESID 563 (R): H 8.333 8.333 8.509 -0.176 RESID 564 (D): N 121.203 121.203 122.740 -1.537 RESID 564 (D): HA 4.667 4.667 4.714 -0.047 RESID 564 (D): C 176.148 176.148 175.546 0.602 RESID 564 (D): CA 54.597 54.597 54.617 -0.020 RESID 564 (D): CB 41.249 41.249 41.655 -0.406 RESID 564 (D): H 8.387 8.387 8.490 -0.103 RESID 565 (S): N 116.058 116.058 117.662 -1.604 RESID 565 (S): HA 4.528 4.528 4.730 -0.202 RESID 565 (S): C 173.755 173.755 172.882 0.873 RESID 565 (S): CA 58.266 58.266 57.911 0.355 RESID 565 (S): CB 64.077 64.077 64.042 0.035 RESID 565 (S): H 8.186 8.186 8.432 -0.246 N HA C CA CB H RESID 504 (V): -0.389 0.036 -0.915 -0.459 0.794 0.013 RESID 505 (Q): -1.479 -0.032 -0.812 0.769 0.397 0.140 RESID 506 (I): 0.484 0.242 0.051 -0.821 0.189 -0.104 RESID 507 (D): 5.832 -0.026 ----- -0.368 0.864 0.555 RESID 508 (P): ----- -0.077 -0.023 0.427 -0.270 ----- RESID 509 (Y): -1.090 -0.033 -0.066 -0.945 -0.912 -0.483 RESID 510 (L): 3.859 -0.273 0.069 0.662 -0.090 0.195 RESID 511 (E): -0.859 -0.321 ----- 0.442 -0.873 -0.525 RESID 512 (D): -2.803 -0.357 0.171 0.251 1.333 -0.305 RESID 513 (S): -0.390 0.089 0.578 -0.284 0.850 0.115 RESID 514 (L): -1.667 0.229 0.585 -0.419 0.819 0.262 RESID 515 (C): -4.800 -0.621 1.461 1.716 4.553 0.093 RESID 516 (H): 2.197 0.101 0.186 0.032 2.355 0.580 RESID 517 (I): 4.004 0.185 0.112 -0.392 -2.517 1.731 RESID 518 (C): 2.631 0.368 0.910 0.772 3.542 0.437 RESID 519 (S): 1.126 0.250 0.383 0.717 1.128 -0.930 RESID 520 (S): -0.546 0.247 -0.456 -0.424 0.627 0.302 RESID 521 (Q): -0.202 0.158 ----- -0.509 -0.959 -0.334 RESID 522 (P): ----- -0.372 -1.865 1.353 0.259 ----- RESID 523 (G): -0.366 ----- ----- 3.045 ----- 0.851 RESID 524 (P): ----- 0.211 -0.155 -0.551 0.801 ----- RESID 525 (F): -2.470 0.375 -0.066 -0.806 -1.238 0.440 RESID 526 (F): 1.870 -0.384 1.353 0.434 -0.753 0.721 RESID 527 (C): 0.195 -0.123 -0.159 1.564 0.858 -0.559 RESID 528 (R): -0.577 -0.236 -0.472 0.117 1.239 0.328 RESID 529 (D): 2.078 -0.283 0.647 1.680 1.623 0.733 RESID 530 (Q): 0.720 -0.158 0.644 0.893 -0.226 0.025 RESID 531 (V): -5.164 0.428 -1.042 -1.987 -0.631 -0.336 RESID 532 (C): 3.402 -0.268 -2.151 -0.350 2.993 0.440 RESID 533 (F): 9.886 -0.046 0.624 0.548 0.972 -0.325 RESID 534 (K): -3.331 -0.206 -1.375 0.013 0.699 -1.216 RESID 535 (Y): -0.311 -0.323 0.332 1.515 0.011 -0.945 RESID 536 (F): -0.488 1.204 1.812 0.272 1.271 0.419 RESID 537 (C): -0.697 0.439 -0.271 0.055 2.368 0.638 RESID 538 (R): -1.179 -0.301 0.348 0.719 0.998 0.314 RESID 539 (S): -0.692 -0.021 2.134 0.417 -0.216 -0.217 RESID 540 (C): 5.560 -0.222 1.445 3.283 3.923 1.141 RESID 541 (W): -1.256 -0.863 2.048 1.825 -1.266 0.569 RESID 542 (H): -1.302 0.068 -0.157 -1.033 0.407 0.110 RESID 543 (W): -0.478 0.000 0.574 -0.573 -0.827 -0.240 RESID 544 (R): 0.050 -0.245 -2.296 -0.761 0.627 0.116 RESID 545 (H): -6.329 -0.404 -2.695 1.801 -3.506 -0.405 RESID 546 (S): -1.879 0.256 0.328 -0.929 0.385 -0.306 RESID 547 (M): 0.301 -0.015 -0.652 1.613 0.980 -0.214 RESID 548 (E): -0.770 -0.288 -0.180 1.041 -0.182 0.089 RESID 549 (G): 3.164 ----- 0.020 0.202 ----- 0.211 RESID 550 (L): -1.120 -0.429 -0.401 0.472 1.653 0.411 RESID 551 (R): -3.758 0.324 0.187 0.080 0.537 -0.994 RESID 552 (H): -0.494 0.023 0.762 0.466 0.766 0.320 RESID 553 (H): 1.407 0.022 0.198 -0.669 0.898 -0.459 RESID 554 (S): 1.369 0.250 ----- -0.215 -0.465 0.435 RESID 555 (P): ----- -0.132 0.077 0.919 0.135 ----- RESID 556 (L): -2.051 0.379 -1.208 -0.184 1.374 0.854 RESID 557 (M): 1.380 0.508 -0.222 -0.040 2.203 0.393 RESID 558 (R): -1.122 -0.030 ----- 0.444 0.134 0.391 RESID 559 (N): ----- 0.036 ----- -0.498 -0.600 ----- RESID 560 (Q): -0.805 -0.149 1.367 1.023 -1.399 -0.101 RESID 561 (K): -0.460 -0.051 0.316 -0.153 0.256 -0.098 RESID 562 (N): -0.329 -0.227 1.598 0.516 -0.999 -0.076 RESID 563 (R): -1.281 -0.166 1.958 0.868 -1.218 -0.176 RESID 564 (D): -1.537 -0.047 0.602 -0.020 -0.406 -0.103 RESID 565 (S): -1.604 -0.202 0.873 0.355 0.035 -0.246 DATA CS_STAT_INFO N RMS: 2.664 ppm Count: 57 Average Difference: 0.080 +/- 2.686 ppm DATA CS_STAT_INFO HA RMS: 0.378 ppm Count: 65 Average Difference: 0.031 +/- 0.380 ppm DATA CS_STAT_INFO C RMS: 1.032 ppm Count: 56 Average Difference: -0.127 +/- 1.034 ppm DATA CS_STAT_INFO CA RMS: 1.001 ppm Count: 63 Average Difference: -0.329 +/- 0.953 ppm DATA CS_STAT_INFO CB RMS: 1.455 ppm Count: 61 Average Difference: -0.426 +/- 1.403 ppm DATA CS_STAT_INFO HN RMS: 0.537 ppm Count: 57 Average Difference: -0.082 +/- 0.536 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.498 0.035 RESID 503 (P): C 176.777 176.777 176.337 0.440 RESID 503 (P): CA 62.962 62.962 62.804 0.158 RESID 503 (P): CB 32.403 32.403 30.398 2.006 RESID 504 (V): N 120.734 120.734 120.245 0.489 RESID 504 (V): HA 4.102 4.102 3.737 0.365 RESID 504 (V): C 175.887 175.887 174.658 1.229 RESID 504 (V): CA 62.483 62.483 63.407 -0.924 RESID 504 (V): CB 32.864 32.864 31.793 1.071 RESID 504 (V): H 8.290 8.290 8.204 0.086 RESID 505 (Q): N 125.069 125.069 123.725 1.344 RESID 505 (Q): HA 4.430 4.430 4.627 -0.197 RESID 505 (Q): C 175.207 175.207 173.873 1.334 RESID 505 (Q): CA 55.476 55.476 54.799 0.677 RESID 505 (Q): CB 29.918 29.918 30.221 -0.303 RESID 505 (Q): H 8.450 8.450 8.098 0.352 RESID 506 (I): N 123.121 123.121 118.534 4.587 RESID 506 (I): HA 4.303 4.303 4.335 -0.032 RESID 506 (I): C 175.607 175.607 174.746 0.861 RESID 506 (I): CA 60.346 60.346 61.133 -0.787 RESID 506 (I): CB 39.046 39.046 38.482 0.564 RESID 506 (I): H 8.259 8.259 8.234 0.025 RESID 507 (D): N 126.258 126.258 124.093 2.165 RESID 507 (D): HA 4.909 4.909 4.822 0.087 RESID 507 (D): CA 51.929 51.929 52.467 -0.538 RESID 507 (D): CB 41.712 41.712 42.956 -1.244 RESID 507 (D): H 8.419 8.419 7.752 0.667 RESID 508 (P): HA 4.304 4.304 4.198 0.106 RESID 508 (P): C 176.539 176.539 175.438 1.101 RESID 508 (P): CA 63.271 63.271 62.360 0.911 RESID 508 (P): CB 32.117 32.117 33.011 -0.894 RESID 509 (Y): N 119.278 119.278 118.015 1.263 RESID 509 (Y): HA 4.486 4.486 4.500 -0.014 RESID 509 (Y): C 175.814 175.814 176.047 -0.233 RESID 509 (Y): CA 57.945 57.945 59.184 -1.239 RESID 509 (Y): CB 37.723 37.723 39.110 -1.387 RESID 509 (Y): H 8.218 8.218 8.230 -0.012 RESID 510 (L): N 122.827 122.827 118.433 4.394 RESID 510 (L): HA 4.254 4.254 4.611 -0.357 RESID 510 (L): C 176.689 176.689 177.384 -0.695 RESID 510 (L): CA 54.934 54.934 54.153 0.781 RESID 510 (L): CB 42.647 42.647 44.604 -1.957 RESID 510 (L): H 7.655 7.655 7.698 -0.043 RESID 511 (E): N 120.110 120.110 123.495 -3.385 RESID 511 (E): HA 4.234 4.234 4.159 0.075 RESID 511 (E): CA 55.912 55.912 58.391 -2.479 RESID 511 (E): CB 31.398 31.398 29.775 1.623 RESID 511 (E): H 8.223 8.223 8.841 -0.618 RESID 512 (D): N 120.430 120.430 118.504 1.926 RESID 512 (D): HA 4.439 4.439 4.691 -0.252 RESID 512 (D): C 175.742 175.742 175.254 0.488 RESID 512 (D): CA 54.405 54.405 53.772 0.633 RESID 512 (D): CB 40.977 40.977 40.954 0.023 RESID 512 (D): H 8.258 8.258 8.236 0.022 RESID 513 (S): N 116.712 116.712 116.727 -0.015 RESID 513 (S): HA 4.282 4.282 4.484 -0.202 RESID 513 (S): C 174.628 174.628 173.419 1.209 RESID 513 (S): CA 57.783 57.783 57.234 0.549 RESID 513 (S): CB 64.481 64.481 63.156 1.325 RESID 513 (S): H 8.004 8.004 7.519 0.485 RESID 514 (L): N 124.291 124.291 126.731 -2.440 RESID 514 (L): HA 4.360 4.360 4.444 -0.084 RESID 514 (L): C 176.422 176.422 176.243 0.179 RESID 514 (L): CA 54.896 54.896 53.965 0.931 RESID 514 (L): CB 43.711 43.711 43.056 0.655 RESID 514 (L): H 8.248 8.248 8.346 -0.098 RESID 515 (C): N 121.802 121.802 123.837 -2.035 RESID 515 (C): HA 3.818 3.818 4.402 -0.584 RESID 515 (C): C 177.418 177.418 176.144 1.274 RESID 515 (C): CA 60.542 60.542 59.297 1.245 RESID 515 (C): CB 31.859 31.859 27.886 3.973 RESID 515 (C): H 8.418 8.418 8.456 -0.038 RESID 516 (H): N 129.671 129.671 126.065 3.606 RESID 516 (H): HA 4.497 4.497 4.222 0.275 RESID 516 (H): C 175.845 175.845 175.692 0.153 RESID 516 (H): CA 58.672 58.672 59.053 -0.381 RESID 516 (H): CB 31.910 31.910 29.900 2.010 RESID 516 (H): H 9.149 9.149 8.331 0.818 RESID 517 (I): N 121.766 121.766 117.240 4.526 RESID 517 (I): HA 4.170 4.170 3.908 0.262 RESID 517 (I): C 177.448 177.448 177.471 -0.023 RESID 517 (I): CA 61.900 61.900 62.549 -0.649 RESID 517 (I): CB 35.256 35.256 37.583 -2.327 RESID 517 (I): H 9.347 9.347 7.636 1.711 RESID 518 (C): N 118.774 118.774 115.491 3.283 RESID 518 (C): HA 4.772 4.772 4.463 0.309 RESID 518 (C): C 176.883 176.883 175.632 1.251 RESID 518 (C): CA 59.309 59.309 59.001 0.308 RESID 518 (C): CB 31.994 31.994 28.594 3.400 RESID 518 (C): H 8.564 8.564 8.393 0.171 RESID 519 (S): N 116.362 116.362 113.687 2.675 RESID 519 (S): HA 4.403 4.403 4.077 0.326 RESID 519 (S): C 174.258 174.258 174.320 -0.062 RESID 519 (S): CA 60.236 60.236 60.083 0.153 RESID 519 (S): CB 62.727 62.727 61.849 0.878 RESID 519 (S): H 7.619 7.619 8.538 -0.919 RESID 520 (S): N 113.506 113.506 111.830 1.676 RESID 520 (S): HA 4.832 4.832 4.567 0.265 RESID 520 (S): C 172.953 172.953 174.040 -1.087 RESID 520 (S): CA 58.849 58.849 58.391 0.458 RESID 520 (S): CB 65.701 65.701 64.308 1.392 RESID 520 (S): H 8.328 8.328 8.144 0.184 RESID 521 (Q): N 118.652 118.652 119.823 -1.171 RESID 521 (Q): HA 4.932 4.932 4.826 0.106 RESID 521 (Q): CA 52.845 52.845 52.765 0.080 RESID 521 (Q): CB 30.606 30.606 31.893 -1.287 RESID 521 (Q): H 7.416 7.416 7.825 -0.409 RESID 522 (P): HA 4.415 4.415 5.031 -0.616 RESID 522 (P): C 175.086 175.086 176.632 -1.546 RESID 522 (P): CA 63.782 63.782 62.203 1.579 RESID 522 (P): CB 32.536 32.536 32.549 -0.013 RESID 523 (G): N 110.217 110.217 109.113 1.104 RESID 523 (G): CA 46.095 46.095 42.706 3.389 RESID 523 (G): H 8.909 8.909 8.052 0.857 RESID 524 (P): HA 4.457 4.457 4.119 0.338 RESID 524 (P): C 176.040 176.040 176.017 0.023 RESID 524 (P): CA 63.115 63.115 63.418 -0.303 RESID 524 (P): CB 32.830 32.830 32.038 0.793 RESID 525 (F): N 116.223 116.223 117.286 -1.063 RESID 525 (F): HA 5.039 5.039 4.760 0.279 RESID 525 (F): C 174.437 174.437 174.717 -0.280 RESID 525 (F): CA 56.080 56.080 56.274 -0.194 RESID 525 (F): CB 39.780 39.780 40.121 -0.341 RESID 525 (F): H 8.148 8.148 7.217 0.931 RESID 526 (F): N 125.861 125.861 124.453 1.408 RESID 526 (F): HA 5.102 5.102 5.606 -0.504 RESID 526 (F): C 175.221 175.221 174.082 1.139 RESID 526 (F): CA 56.865 56.865 56.117 0.748 RESID 526 (F): CB 41.661 41.661 42.630 -0.969 RESID 526 (F): H 9.522 9.522 8.534 0.988 RESID 527 (C): N 128.663 128.663 127.950 0.713 RESID 527 (C): HA 4.931 4.931 5.134 -0.203 RESID 527 (C): C 174.052 174.052 174.418 -0.366 RESID 527 (C): CA 58.267 58.267 56.093 2.174 RESID 527 (C): CB 31.075 31.075 29.845 1.230 RESID 527 (C): H 7.723 7.723 8.449 -0.726 RESID 528 (R): N 125.354 125.354 125.218 0.136 RESID 528 (R): HA 4.148 4.148 4.519 -0.371 RESID 528 (R): C 175.406 175.406 176.181 -0.775 RESID 528 (R): CA 55.971 55.971 56.797 -0.826 RESID 528 (R): CB 31.165 31.165 30.534 0.631 RESID 528 (R): H 8.866 8.866 8.772 0.094 RESID 529 (D): N 124.001 124.001 121.734 2.267 RESID 529 (D): HA 4.203 4.203 4.464 -0.261 RESID 529 (D): C 178.105 178.105 177.441 0.664 RESID 529 (D): CA 56.288 56.288 54.489 1.799 RESID 529 (D): CB 43.574 43.574 41.916 1.657 RESID 529 (D): H 8.198 8.198 7.506 0.692 RESID 530 (Q): N 125.372 125.372 124.784 0.588 RESID 530 (Q): HA 3.894 3.894 4.014 -0.120 RESID 530 (Q): C 177.471 177.471 176.840 0.631 RESID 530 (Q): CA 59.159 59.159 58.323 0.836 RESID 530 (Q): CB 28.731 28.731 28.828 -0.097 RESID 530 (Q): H 8.746 8.746 8.646 0.100 RESID 531 (V): N 113.137 113.137 118.346 -5.209 RESID 531 (V): HA 4.282 4.282 3.791 0.491 RESID 531 (V): C 176.295 176.295 176.507 -0.212 RESID 531 (V): CA 63.324 63.324 65.665 -2.341 RESID 531 (V): CB 31.457 31.457 32.205 -0.748 RESID 531 (V): H 8.659 8.659 8.871 -0.212 RESID 532 (C): N 121.034 121.034 117.004 4.030 RESID 532 (C): HA 4.568 4.568 4.579 -0.011 RESID 532 (C): C 172.994 172.994 174.682 -1.688 RESID 532 (C): CA 60.437 60.437 59.716 0.721 RESID 532 (C): CB 31.856 31.856 28.964 2.892 RESID 532 (C): H 8.023 8.023 7.610 0.413 RESID 533 (F): N 129.389 129.389 121.999 7.390 RESID 533 (F): HA 4.197 4.197 4.201 -0.004 RESID 533 (F): C 174.830 174.830 173.980 0.850 RESID 533 (F): CA 59.754 59.754 58.773 0.981 RESID 533 (F): CB 38.260 38.260 37.363 0.897 RESID 533 (F): H 7.928 7.928 8.235 -0.307 RESID 534 (K): N 113.676 113.676 117.795 -4.119 RESID 534 (K): HA 4.466 4.466 4.556 -0.090 RESID 534 (K): C 173.055 173.055 174.409 -1.354 RESID 534 (K): CA 54.068 54.068 54.460 -0.392 RESID 534 (K): CB 37.800 37.800 35.727 2.074 RESID 534 (K): H 6.430 6.430 7.494 -1.064 RESID 535 (Y): N 117.686 117.686 117.981 -0.295 RESID 535 (Y): HA 5.165 5.165 5.683 -0.518 RESID 535 (Y): C 175.888 175.888 175.605 0.283 RESID 535 (Y): CA 58.593 58.593 56.028 2.565 RESID 535 (Y): CB 40.020 40.020 39.715 0.305 RESID 535 (Y): H 7.145 7.145 8.853 -1.708 RESID 536 (F): N 117.497 117.497 116.918 0.579 RESID 536 (F): HA 6.399 6.399 5.152 1.247 RESID 536 (F): C 177.127 177.127 175.382 1.745 RESID 536 (F): CA 57.056 57.056 56.959 0.097 RESID 536 (F): CB 45.217 45.217 43.926 1.291 RESID 536 (F): H 9.608 9.608 9.009 0.599 RESID 537 (C): N 119.624 119.624 121.822 -2.198 RESID 537 (C): HA 5.499 5.499 4.820 0.679 RESID 537 (C): C 176.128 176.128 176.375 -0.247 RESID 537 (C): CA 58.097 58.097 58.892 -0.795 RESID 537 (C): CB 32.306 32.306 29.213 3.093 RESID 537 (C): H 9.777 9.777 8.789 0.988 RESID 538 (R): N 120.573 120.573 122.709 -2.136 RESID 538 (R): HA 3.791 3.791 4.189 -0.398 RESID 538 (R): C 178.403 178.403 178.041 0.362 RESID 538 (R): CA 60.937 60.937 61.100 -0.163 RESID 538 (R): CB 30.392 30.392 30.253 0.139 RESID 538 (R): H 9.375 9.375 9.075 0.300 RESID 539 (S): N 114.562 114.562 113.485 1.077 RESID 539 (S): HA 4.491 4.491 4.407 0.084 RESID 539 (S): C 178.610 178.610 176.392 2.218 RESID 539 (S): CA 62.159 62.159 61.250 0.909 RESID 539 (S): CB 62.934 62.934 62.960 -0.026 RESID 539 (S): H 8.549 8.549 8.640 -0.091 RESID 540 (C): N 126.990 126.990 121.928 5.062 RESID 540 (C): HA 4.454 4.454 4.598 -0.144 RESID 540 (C): C 178.546 178.546 177.191 1.355 RESID 540 (C): CA 65.024 65.024 62.101 2.923 RESID 540 (C): CB 30.747 30.747 26.329 4.418 RESID 540 (C): H 9.534 9.534 8.344 1.190 RESID 541 (W): N 121.037 121.037 122.220 -1.183 RESID 541 (W): HA 3.319 3.319 4.319 -1.000 RESID 541 (W): C 179.671 179.671 177.829 1.842 RESID 541 (W): CA 62.783 62.783 61.001 1.782 RESID 541 (W): CB 27.747 27.747 29.033 -1.286 RESID 541 (W): H 9.632 9.632 9.086 0.546 RESID 542 (H): N 119.251 119.251 120.305 -1.054 RESID 542 (H): HA 4.330 4.330 4.320 0.010 RESID 542 (H): C 177.291 177.291 177.346 -0.055 RESID 542 (H): CA 59.909 59.909 60.722 -0.813 RESID 542 (H): CB 30.594 30.594 30.325 0.269 RESID 542 (H): H 8.073 8.073 8.177 -0.104 RESID 543 (W): N 121.212 121.212 120.719 0.493 RESID 543 (W): HA 4.231 4.231 4.271 -0.040 RESID 543 (W): C 178.256 178.256 178.006 0.250 RESID 543 (W): CA 60.959 60.959 60.708 0.251 RESID 543 (W): CB 28.593 28.593 29.652 -1.059 RESID 543 (W): H 8.200 8.200 8.273 -0.073 RESID 544 (R): N 118.044 118.044 117.754 0.290 RESID 544 (R): HA 3.199 3.199 3.692 -0.493 RESID 544 (R): C 176.093 176.093 178.519 -2.426 RESID 544 (R): CA 57.149 57.149 58.218 -1.069 RESID 544 (R): CB 29.942 29.942 29.770 0.172 RESID 544 (R): H 8.194 8.194 8.147 0.047 RESID 545 (H): N 109.049 109.049 115.537 -6.488 RESID 545 (H): HA 3.781 3.781 4.213 -0.432 RESID 545 (H): C 173.247 173.247 175.627 -2.380 RESID 545 (H): CA 58.848 58.848 56.558 2.290 RESID 545 (H): CB 25.314 25.314 28.756 -3.442 RESID 545 (H): H 7.410 7.410 7.797 -0.387 RESID 546 (S): N 112.353 112.353 114.781 -2.428 RESID 546 (S): HA 4.336 4.336 4.003 0.333 RESID 546 (S): C 174.714 174.714 174.348 0.366 RESID 546 (S): CA 59.042 59.042 59.597 -0.555 RESID 546 (S): CB 63.464 63.464 62.791 0.673 RESID 546 (S): H 6.948 6.948 7.147 -0.199 RESID 547 (M): N 121.366 121.366 120.221 1.145 RESID 547 (M): HA 4.188 4.188 4.145 0.043 RESID 547 (M): C 175.421 175.421 176.139 -0.718 RESID 547 (M): CA 55.504 55.504 54.374 1.130 RESID 547 (M): CB 33.318 33.318 31.706 1.612 RESID 547 (M): H 6.821 6.821 7.101 -0.280 RESID 548 (E): N 122.898 122.898 124.004 -1.106 RESID 548 (E): HA 3.807 3.807 4.057 -0.250 RESID 548 (E): C 176.918 176.918 177.231 -0.313 RESID 548 (E): CA 58.746 58.746 58.160 0.586 RESID 548 (E): CB 29.505 29.505 30.129 -0.624 RESID 548 (E): H 8.515 8.515 8.483 0.032 RESID 549 (G): N 112.898 112.898 112.247 0.651 RESID 549 (G): C 174.645 174.645 174.659 -0.014 RESID 549 (G): CA 45.411 45.411 45.129 0.282 RESID 549 (G): H 8.950 8.950 8.784 0.166 RESID 550 (L): N 118.164 118.164 119.065 -0.901 RESID 550 (L): HA 3.928 3.928 4.474 -0.546 RESID 550 (L): C 177.030 177.030 177.308 -0.278 RESID 550 (L): CA 54.291 54.291 53.913 0.378 RESID 550 (L): CB 42.968 42.968 41.591 1.377 RESID 550 (L): H 7.702 7.702 7.346 0.356 RESID 551 (R): N 115.914 115.914 119.463 -3.549 RESID 551 (R): HA 4.405 4.405 4.113 0.292 RESID 551 (R): C 177.206 177.206 177.057 0.149 RESID 551 (R): CA 58.406 58.406 57.536 0.870 RESID 551 (R): CB 30.360 30.360 28.965 1.395 RESID 551 (R): H 7.299 7.299 8.331 -1.032 RESID 552 (H): N 113.766 113.766 113.166 0.600 RESID 552 (H): HA 4.692 4.692 4.679 0.013 RESID 552 (H): C 175.959 175.959 175.089 0.870 RESID 552 (H): CA 56.223 56.223 55.473 0.750 RESID 552 (H): CB 30.228 30.228 29.265 0.963 RESID 552 (H): H 8.480 8.480 8.149 0.331 RESID 553 (H): N 122.502 122.502 120.686 1.816 RESID 553 (H): HA 4.459 4.459 4.432 0.027 RESID 553 (H): C 174.820 174.820 174.604 0.216 RESID 553 (H): CA 55.553 55.553 56.524 -0.971 RESID 553 (H): CB 31.320 31.320 30.452 0.868 RESID 553 (H): H 6.954 6.954 7.345 -0.391 RESID 554 (S): N 117.586 117.586 116.150 1.436 RESID 554 (S): HA 5.128 5.128 4.871 0.257 RESID 554 (S): CA 55.199 55.199 55.649 -0.450 RESID 554 (S): CB 64.833 64.833 64.919 -0.086 RESID 554 (S): H 8.668 8.668 8.441 0.227 RESID 555 (P): HA 4.296 4.296 4.359 -0.063 RESID 555 (P): C 176.447 176.447 175.966 0.481 RESID 555 (P): CA 63.029 63.029 62.159 0.870 RESID 555 (P): CB 31.779 31.779 31.345 0.434 RESID 556 (L): N 123.469 123.469 126.851 -3.382 RESID 556 (L): HA 4.788 4.788 4.643 0.145 RESID 556 (L): C 176.176 176.176 176.599 -0.423 RESID 556 (L): CA 54.247 54.247 54.636 -0.389 RESID 556 (L): CB 44.237 44.237 43.735 0.502 RESID 556 (L): H 8.802 8.802 9.003 -0.201 RESID 557 (M): N 122.362 122.362 117.536 4.826 RESID 557 (M): HA 4.983 4.983 4.810 0.173 RESID 557 (M): C 175.983 175.983 175.315 0.668 RESID 557 (M): CA 54.641 54.641 54.312 0.329 RESID 557 (M): CB 34.181 34.181 36.864 -2.683 RESID 557 (M): H 8.624 8.624 8.244 0.380 RESID 558 (R): N 123.450 123.450 121.402 2.048 RESID 558 (R): HA 4.302 4.302 4.092 0.210 RESID 558 (R): CA 56.545 56.545 56.376 0.169 RESID 558 (R): CB 31.139 31.139 30.322 0.817 RESID 558 (R): H 8.901 8.901 8.347 0.554 RESID 559 (N): HA 4.642 4.642 4.573 0.069 RESID 559 (N): CA 53.286 53.286 54.202 -0.916 RESID 559 (N): CB 38.877 38.877 38.860 0.017 RESID 560 (Q): N 121.173 121.173 119.348 1.825 RESID 560 (Q): HA 4.308 4.308 4.502 -0.194 RESID 560 (Q): C 175.883 175.883 174.603 1.280 RESID 560 (Q): CA 56.023 56.023 54.599 1.424 RESID 560 (Q): CB 29.702 29.702 31.137 -1.435 RESID 560 (Q): H 8.284 8.284 7.901 0.383 RESID 561 (K): N 122.223 122.223 124.571 -2.348 RESID 561 (K): HA 4.267 4.267 4.273 -0.006 RESID 561 (K): C 176.349 176.349 175.673 0.676 RESID 561 (K): CA 56.659 56.659 56.594 0.065 RESID 561 (K): CB 32.966 32.966 33.159 -0.193 RESID 561 (K): H 8.350 8.350 8.595 -0.245 RESID 562 (N): N 119.683 119.683 120.510 -0.827 RESID 562 (N): HA 4.681 4.681 4.618 0.063 RESID 562 (N): C 175.298 175.298 175.040 0.258 RESID 562 (N): CA 53.375 53.375 53.644 -0.269 RESID 562 (N): CB 38.920 38.920 38.764 0.156 RESID 562 (N): H 8.440 8.440 8.672 -0.232 RESID 563 (R): N 121.405 121.405 123.482 -2.077 RESID 563 (R): HA 4.315 4.315 4.591 -0.276 RESID 563 (R): C 176.088 176.088 175.314 0.774 RESID 563 (R): CA 56.489 56.489 55.429 1.060 RESID 563 (R): CB 30.775 30.775 32.653 -1.878 RESID 563 (R): H 8.333 8.333 8.246 0.087 RESID 564 (D): N 121.203 121.203 121.506 -0.303 RESID 564 (D): HA 4.667 4.667 4.680 -0.013 RESID 564 (D): C 176.148 176.148 177.146 -0.998 RESID 564 (D): CA 54.597 54.597 53.838 0.759 RESID 564 (D): CB 41.249 41.249 42.012 -0.763 RESID 564 (D): H 8.387 8.387 8.380 0.007 RESID 565 (S): N 116.058 116.058 115.869 0.189 RESID 565 (S): HA 4.528 4.528 4.442 0.086 RESID 565 (S): C 173.755 173.755 175.167 -1.412 RESID 565 (S): CA 58.266 58.266 58.675 -0.409 RESID 565 (S): CB 64.077 64.077 63.481 0.596 RESID 565 (S): H 8.186 8.186 8.494 -0.308 N HA C CA CB H RESID 504 (V): 0.489 0.365 1.229 -0.924 1.071 0.086 RESID 505 (Q): 1.344 -0.197 1.334 0.677 -0.303 0.352 RESID 506 (I): 4.587 -0.032 0.861 -0.787 0.564 0.025 RESID 507 (D): 2.165 0.087 ----- -0.538 -1.244 0.667 RESID 508 (P): ----- 0.106 1.101 0.911 -0.894 ----- RESID 509 (Y): 1.263 -0.014 -0.233 -1.239 -1.387 -0.012 RESID 510 (L): 4.394 -0.357 -0.695 0.781 -1.957 -0.043 RESID 511 (E): -3.385 0.075 ----- -2.479 1.623 -0.618 RESID 512 (D): 1.926 -0.252 0.488 0.633 0.023 0.022 RESID 513 (S): -0.015 -0.202 1.209 0.549 1.325 0.485 RESID 514 (L): -2.440 -0.084 0.179 0.931 0.655 -0.098 RESID 515 (C): -2.035 -0.584 1.274 1.245 3.973 -0.038 RESID 516 (H): 3.606 0.275 0.153 -0.381 2.010 0.818 RESID 517 (I): 4.526 0.262 -0.023 -0.649 -2.327 1.711 RESID 518 (C): 3.283 0.309 1.251 0.308 3.400 0.171 RESID 519 (S): 2.675 0.326 -0.062 0.153 0.878 -0.919 RESID 520 (S): 1.676 0.265 -1.087 0.458 1.392 0.184 RESID 521 (Q): -1.171 0.106 ----- 0.080 -1.287 -0.409 RESID 522 (P): ----- -0.616 -1.546 1.579 -0.013 ----- RESID 523 (G): 1.104 ----- ----- 3.389 ----- 0.857 RESID 524 (P): ----- 0.338 0.023 -0.303 0.793 ----- RESID 525 (F): -1.063 0.279 -0.280 -0.194 -0.341 0.931 RESID 526 (F): 1.408 -0.504 1.139 0.748 -0.969 0.988 RESID 527 (C): 0.713 -0.203 -0.366 2.174 1.230 -0.726 RESID 528 (R): 0.136 -0.371 -0.775 -0.826 0.631 0.094 RESID 529 (D): 2.267 -0.261 0.664 1.799 1.657 0.692 RESID 530 (Q): 0.588 -0.120 0.631 0.836 -0.097 0.100 RESID 531 (V): -5.209 0.491 -0.212 -2.341 -0.748 -0.212 RESID 532 (C): 4.030 -0.011 -1.688 0.721 2.892 0.413 RESID 533 (F): 7.390 -0.004 0.850 0.981 0.897 -0.307 RESID 534 (K): -4.119 -0.090 -1.354 -0.392 2.074 -1.064 RESID 535 (Y): -0.295 -0.518 0.283 2.565 0.305 -1.708 RESID 536 (F): 0.579 1.247 1.745 0.097 1.291 0.599 RESID 537 (C): -2.198 0.679 -0.247 -0.795 3.093 0.988 RESID 538 (R): -2.136 -0.398 0.362 -0.163 0.139 0.300 RESID 539 (S): 1.077 0.084 2.218 0.909 -0.026 -0.091 RESID 540 (C): 5.062 -0.144 1.355 2.923 4.418 1.190 RESID 541 (W): -1.183 -1.000 1.842 1.782 -1.286 0.546 RESID 542 (H): -1.054 0.010 -0.055 -0.813 0.269 -0.104 RESID 543 (W): 0.493 -0.040 0.250 0.251 -1.059 -0.073 RESID 544 (R): 0.290 -0.493 -2.426 -1.069 0.172 0.047 RESID 545 (H): -6.488 -0.432 -2.380 2.290 -3.442 -0.387 RESID 546 (S): -2.428 0.333 0.366 -0.555 0.673 -0.199 RESID 547 (M): 1.145 0.043 -0.718 1.130 1.612 -0.280 RESID 548 (E): -1.106 -0.250 -0.313 0.586 -0.624 0.032 RESID 549 (G): 0.651 ----- -0.014 0.282 ----- 0.166 RESID 550 (L): -0.901 -0.546 -0.278 0.378 1.377 0.356 RESID 551 (R): -3.549 0.292 0.149 0.870 1.395 -1.032 RESID 552 (H): 0.600 0.013 0.870 0.750 0.963 0.331 RESID 553 (H): 1.816 0.027 0.216 -0.971 0.868 -0.391 RESID 554 (S): 1.436 0.257 ----- -0.450 -0.086 0.227 RESID 555 (P): ----- -0.063 0.481 0.870 0.434 ----- RESID 556 (L): -3.382 0.145 -0.423 -0.389 0.502 -0.201 RESID 557 (M): 4.826 0.173 0.668 0.329 -2.683 0.380 RESID 558 (R): 2.048 0.210 ----- 0.169 0.817 0.554 RESID 559 (N): ----- 0.069 ----- -0.916 0.017 ----- RESID 560 (Q): 1.825 -0.194 1.280 1.424 -1.435 0.383 RESID 561 (K): -2.348 -0.006 0.676 0.065 -0.193 -0.245 RESID 562 (N): -0.827 0.063 0.258 -0.269 0.156 -0.232 RESID 563 (R): -2.077 -0.276 0.774 1.060 -1.878 0.087 RESID 564 (D): -0.303 -0.013 -0.998 0.759 -0.763 0.007 RESID 565 (S): 0.189 0.086 -1.412 -0.409 0.596 -0.308 DATA CS_STAT_INFO N RMS: 2.706 ppm Count: 57 Average Difference: -0.384 +/- 2.702 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 65 Average Difference: 0.025 +/- 0.403 ppm DATA CS_STAT_INFO C RMS: 1.002 ppm Count: 56 Average Difference: -0.161 +/- 0.998 ppm DATA CS_STAT_INFO CA RMS: 1.154 ppm Count: 63 Average Difference: -0.329 +/- 1.115 ppm DATA CS_STAT_INFO CB RMS: 1.566 ppm Count: 61 Average Difference: -0.380 +/- 1.531 ppm DATA CS_STAT_INFO HN RMS: 0.587 ppm Count: 57 Average Difference: -0.089 +/- 0.586 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 5.028 -0.495 RESID 503 (P): C 176.777 176.777 176.072 0.705 RESID 503 (P): CA 62.962 62.962 62.635 0.327 RESID 503 (P): CB 32.403 32.403 33.454 -1.051 RESID 504 (V): N 120.734 120.734 116.341 4.393 RESID 504 (V): HA 4.102 4.102 4.456 -0.354 RESID 504 (V): C 175.887 175.887 175.094 0.793 RESID 504 (V): CA 62.483 62.483 60.953 1.530 RESID 504 (V): CB 32.864 32.864 34.807 -1.944 RESID 504 (V): H 8.290 8.290 8.311 -0.021 RESID 505 (Q): N 125.069 125.069 122.499 2.570 RESID 505 (Q): HA 4.430 4.430 4.813 -0.383 RESID 505 (Q): C 175.207 175.207 174.855 0.352 RESID 505 (Q): CA 55.476 55.476 55.335 0.141 RESID 505 (Q): CB 29.918 29.918 31.068 -1.150 RESID 505 (Q): H 8.450 8.450 8.782 -0.332 RESID 506 (I): N 123.121 123.121 117.300 5.821 RESID 506 (I): HA 4.303 4.303 4.729 -0.426 RESID 506 (I): C 175.607 175.607 175.071 0.536 RESID 506 (I): CA 60.346 60.346 60.401 -0.055 RESID 506 (I): CB 39.046 39.046 40.702 -1.656 RESID 506 (I): H 8.259 8.259 8.288 -0.029 RESID 507 (D): N 126.258 126.258 120.394 5.864 RESID 507 (D): HA 4.909 4.909 4.966 -0.057 RESID 507 (D): CA 51.929 51.929 53.048 -1.119 RESID 507 (D): CB 41.712 41.712 41.639 0.073 RESID 507 (D): H 8.419 8.419 8.369 0.050 RESID 508 (P): HA 4.304 4.304 4.408 -0.104 RESID 508 (P): C 176.539 176.539 176.694 -0.155 RESID 508 (P): CA 63.271 63.271 62.792 0.479 RESID 508 (P): CB 32.117 32.117 32.091 0.026 RESID 509 (Y): N 119.278 119.278 118.541 0.737 RESID 509 (Y): HA 4.486 4.486 4.499 -0.013 RESID 509 (Y): C 175.814 175.814 174.778 1.036 RESID 509 (Y): CA 57.945 57.945 58.413 -0.467 RESID 509 (Y): CB 37.723 37.723 38.216 -0.493 RESID 509 (Y): H 8.218 8.218 8.084 0.134 RESID 510 (L): N 122.827 122.827 116.065 6.762 RESID 510 (L): HA 4.254 4.254 4.660 -0.406 RESID 510 (L): C 176.689 176.689 174.821 1.868 RESID 510 (L): CA 54.934 54.934 53.642 1.292 RESID 510 (L): CB 42.647 42.647 44.169 -1.522 RESID 510 (L): H 7.655 7.655 7.059 0.596 RESID 511 (E): N 120.110 120.110 118.930 1.180 RESID 511 (E): HA 4.234 4.234 4.469 -0.235 RESID 511 (E): CA 55.912 55.912 55.139 0.773 RESID 511 (E): CB 31.398 31.398 32.910 -1.512 RESID 511 (E): H 8.223 8.223 8.756 -0.533 RESID 512 (D): N 120.430 120.430 122.403 -1.973 RESID 512 (D): HA 4.439 4.439 4.764 -0.325 RESID 512 (D): C 175.742 175.742 175.436 0.306 RESID 512 (D): CA 54.405 54.405 54.096 0.309 RESID 512 (D): CB 40.977 40.977 39.802 1.175 RESID 512 (D): H 8.258 8.258 8.630 -0.372 RESID 513 (S): N 116.712 116.712 116.899 -0.187 RESID 513 (S): HA 4.282 4.282 4.169 0.113 RESID 513 (S): C 174.628 174.628 173.860 0.768 RESID 513 (S): CA 57.783 57.783 58.275 -0.492 RESID 513 (S): CB 64.481 64.481 63.412 1.069 RESID 513 (S): H 8.004 8.004 7.582 0.422 RESID 514 (L): N 124.291 124.291 123.143 1.148 RESID 514 (L): HA 4.360 4.360 4.268 0.092 RESID 514 (L): C 176.422 176.422 177.340 -0.918 RESID 514 (L): CA 54.896 54.896 54.626 0.270 RESID 514 (L): CB 43.711 43.711 42.064 1.647 RESID 514 (L): H 8.248 8.248 8.034 0.214 RESID 515 (C): N 121.802 121.802 123.823 -2.021 RESID 515 (C): HA 3.818 3.818 4.335 -0.517 RESID 515 (C): C 177.418 177.418 176.375 1.043 RESID 515 (C): CA 60.542 60.542 59.529 1.013 RESID 515 (C): CB 31.859 31.859 27.640 4.219 RESID 515 (C): H 8.418 8.418 8.393 0.025 RESID 516 (H): N 129.671 129.671 126.514 3.157 RESID 516 (H): HA 4.497 4.497 4.231 0.266 RESID 516 (H): C 175.845 175.845 175.963 -0.118 RESID 516 (H): CA 58.672 58.672 59.007 -0.335 RESID 516 (H): CB 31.910 31.910 29.802 2.108 RESID 516 (H): H 9.149 9.149 8.508 0.641 RESID 517 (I): N 121.766 121.766 117.226 4.540 RESID 517 (I): HA 4.170 4.170 3.873 0.297 RESID 517 (I): C 177.448 177.448 178.094 -0.646 RESID 517 (I): CA 61.900 61.900 63.840 -1.940 RESID 517 (I): CB 35.256 35.256 38.453 -3.197 RESID 517 (I): H 9.347 9.347 7.557 1.790 RESID 518 (C): N 118.774 118.774 117.544 1.230 RESID 518 (C): HA 4.772 4.772 4.319 0.453 RESID 518 (C): C 176.883 176.883 175.369 1.514 RESID 518 (C): CA 59.309 59.309 59.418 -0.109 RESID 518 (C): CB 31.994 31.994 26.829 5.165 RESID 518 (C): H 8.564 8.564 8.321 0.243 RESID 519 (S): N 116.362 116.362 113.937 2.425 RESID 519 (S): HA 4.403 4.403 4.223 0.180 RESID 519 (S): C 174.258 174.258 174.242 0.016 RESID 519 (S): CA 60.236 60.236 59.718 0.518 RESID 519 (S): CB 62.727 62.727 61.604 1.123 RESID 519 (S): H 7.619 7.619 8.288 -0.669 RESID 520 (S): N 113.506 113.506 114.313 -0.807 RESID 520 (S): HA 4.832 4.832 4.286 0.546 RESID 520 (S): C 172.953 172.953 173.918 -0.965 RESID 520 (S): CA 58.849 58.849 59.377 -0.528 RESID 520 (S): CB 65.701 65.701 63.413 2.288 RESID 520 (S): H 8.328 8.328 8.232 0.096 RESID 521 (Q): N 118.652 118.652 117.013 1.639 RESID 521 (Q): HA 4.932 4.932 4.803 0.129 RESID 521 (Q): CA 52.845 52.845 53.215 -0.370 RESID 521 (Q): CB 30.606 30.606 29.081 1.525 RESID 521 (Q): H 7.416 7.416 7.596 -0.180 RESID 522 (P): HA 4.415 4.415 4.800 -0.385 RESID 522 (P): C 175.086 175.086 177.149 -2.063 RESID 522 (P): CA 63.782 63.782 62.516 1.266 RESID 522 (P): CB 32.536 32.536 32.387 0.149 RESID 523 (G): N 110.217 110.217 109.059 1.158 RESID 523 (G): CA 46.095 46.095 42.884 3.211 RESID 523 (G): H 8.909 8.909 8.030 0.879 RESID 524 (P): HA 4.457 4.457 4.232 0.225 RESID 524 (P): C 176.040 176.040 175.829 0.211 RESID 524 (P): CA 63.115 63.115 63.289 -0.174 RESID 524 (P): CB 32.830 32.830 32.031 0.799 RESID 525 (F): N 116.223 116.223 118.589 -2.366 RESID 525 (F): HA 5.039 5.039 4.646 0.393 RESID 525 (F): C 174.437 174.437 174.172 0.265 RESID 525 (F): CA 56.080 56.080 56.738 -0.658 RESID 525 (F): CB 39.780 39.780 41.000 -1.220 RESID 525 (F): H 8.148 8.148 7.453 0.695 RESID 526 (F): N 125.861 125.861 124.020 1.841 RESID 526 (F): HA 5.102 5.102 5.384 -0.282 RESID 526 (F): C 175.221 175.221 173.973 1.248 RESID 526 (F): CA 56.865 56.865 56.110 0.755 RESID 526 (F): CB 41.661 41.661 41.779 -0.118 RESID 526 (F): H 9.522 9.522 8.569 0.953 RESID 527 (C): N 128.663 128.663 128.026 0.637 RESID 527 (C): HA 4.931 4.931 5.092 -0.161 RESID 527 (C): C 174.052 174.052 174.534 -0.482 RESID 527 (C): CA 58.267 58.267 56.530 1.737 RESID 527 (C): CB 31.075 31.075 29.712 1.363 RESID 527 (C): H 7.723 7.723 8.516 -0.793 RESID 528 (R): N 125.354 125.354 125.712 -0.358 RESID 528 (R): HA 4.148 4.148 4.604 -0.456 RESID 528 (R): C 175.406 175.406 176.245 -0.839 RESID 528 (R): CA 55.971 55.971 54.961 1.010 RESID 528 (R): CB 31.165 31.165 29.991 1.173 RESID 528 (R): H 8.866 8.866 8.640 0.226 RESID 529 (D): N 124.001 124.001 121.616 2.385 RESID 529 (D): HA 4.203 4.203 4.486 -0.283 RESID 529 (D): C 178.105 178.105 176.951 1.154 RESID 529 (D): CA 56.288 56.288 54.159 2.129 RESID 529 (D): CB 43.574 43.574 42.251 1.323 RESID 529 (D): H 8.198 8.198 7.407 0.791 RESID 530 (Q): N 125.372 125.372 122.781 2.591 RESID 530 (Q): HA 3.894 3.894 4.029 -0.135 RESID 530 (Q): C 177.471 177.471 177.059 0.412 RESID 530 (Q): CA 59.159 59.159 58.111 1.048 RESID 530 (Q): CB 28.731 28.731 28.814 -0.083 RESID 530 (Q): H 8.746 8.746 8.585 0.161 RESID 531 (V): N 113.137 113.137 118.427 -5.290 RESID 531 (V): HA 4.282 4.282 3.836 0.446 RESID 531 (V): C 176.295 176.295 177.016 -0.721 RESID 531 (V): CA 63.324 63.324 65.619 -2.295 RESID 531 (V): CB 31.457 31.457 32.229 -0.772 RESID 531 (V): H 8.659 8.659 8.875 -0.216 RESID 532 (C): N 121.034 121.034 117.052 3.982 RESID 532 (C): HA 4.568 4.568 4.544 0.024 RESID 532 (C): C 172.994 172.994 174.920 -1.926 RESID 532 (C): CA 60.437 60.437 59.742 0.695 RESID 532 (C): CB 31.856 31.856 28.517 3.339 RESID 532 (C): H 8.023 8.023 7.419 0.604 RESID 533 (F): N 129.389 129.389 121.365 8.024 RESID 533 (F): HA 4.197 4.197 4.206 -0.009 RESID 533 (F): C 174.830 174.830 174.023 0.807 RESID 533 (F): CA 59.754 59.754 58.737 1.017 RESID 533 (F): CB 38.260 38.260 37.420 0.840 RESID 533 (F): H 7.928 7.928 8.228 -0.300 RESID 534 (K): N 113.676 113.676 117.584 -3.908 RESID 534 (K): HA 4.466 4.466 4.822 -0.356 RESID 534 (K): C 173.055 173.055 174.369 -1.314 RESID 534 (K): CA 54.068 54.068 54.785 -0.717 RESID 534 (K): CB 37.800 37.800 35.981 1.819 RESID 534 (K): H 6.430 6.430 7.463 -1.033 RESID 535 (Y): N 117.686 117.686 117.919 -0.233 RESID 535 (Y): HA 5.165 5.165 5.617 -0.452 RESID 535 (Y): C 175.888 175.888 175.593 0.295 RESID 535 (Y): CA 58.593 58.593 56.771 1.822 RESID 535 (Y): CB 40.020 40.020 39.889 0.131 RESID 535 (Y): H 7.145 7.145 8.899 -1.754 RESID 536 (F): N 117.497 117.497 116.919 0.578 RESID 536 (F): HA 6.399 6.399 5.141 1.258 RESID 536 (F): C 177.127 177.127 175.357 1.770 RESID 536 (F): CA 57.056 57.056 57.013 0.043 RESID 536 (F): CB 45.217 45.217 44.034 1.183 RESID 536 (F): H 9.608 9.608 9.124 0.484 RESID 537 (C): N 119.624 119.624 121.171 -1.547 RESID 537 (C): HA 5.499 5.499 4.854 0.645 RESID 537 (C): C 176.128 176.128 176.240 -0.112 RESID 537 (C): CA 58.097 58.097 58.614 -0.517 RESID 537 (C): CB 32.306 32.306 29.335 2.971 RESID 537 (C): H 9.777 9.777 8.796 0.981 RESID 538 (R): N 120.573 120.573 122.313 -1.740 RESID 538 (R): HA 3.791 3.791 3.916 -0.125 RESID 538 (R): C 178.403 178.403 177.827 0.576 RESID 538 (R): CA 60.937 60.937 61.072 -0.135 RESID 538 (R): CB 30.392 30.392 30.063 0.329 RESID 538 (R): H 9.375 9.375 8.977 0.398 RESID 539 (S): N 114.562 114.562 113.522 1.040 RESID 539 (S): HA 4.491 4.491 4.357 0.134 RESID 539 (S): C 178.610 178.610 176.526 2.084 RESID 539 (S): CA 62.159 62.159 61.687 0.472 RESID 539 (S): CB 62.934 62.934 62.997 -0.063 RESID 539 (S): H 8.549 8.549 8.684 -0.135 RESID 540 (C): N 126.990 126.990 120.974 6.016 RESID 540 (C): HA 4.454 4.454 4.542 -0.088 RESID 540 (C): C 178.546 178.546 176.970 1.576 RESID 540 (C): CA 65.024 65.024 61.934 3.090 RESID 540 (C): CB 30.747 30.747 26.281 4.466 RESID 540 (C): H 9.534 9.534 8.333 1.201 RESID 541 (W): N 121.037 121.037 122.095 -1.058 RESID 541 (W): HA 3.319 3.319 4.151 -0.832 RESID 541 (W): C 179.671 179.671 177.998 1.673 RESID 541 (W): CA 62.783 62.783 61.242 1.541 RESID 541 (W): CB 27.747 27.747 28.996 -1.249 RESID 541 (W): H 9.632 9.632 8.929 0.703 RESID 542 (H): N 119.251 119.251 117.710 1.541 RESID 542 (H): HA 4.330 4.330 4.392 -0.062 RESID 542 (H): C 177.291 177.291 177.909 -0.618 RESID 542 (H): CA 59.909 59.909 60.107 -0.198 RESID 542 (H): CB 30.594 30.594 29.343 1.251 RESID 542 (H): H 8.073 8.073 8.193 -0.120 RESID 543 (W): N 121.212 121.212 121.898 -0.686 RESID 543 (W): HA 4.231 4.231 4.311 -0.080 RESID 543 (W): C 178.256 178.256 177.644 0.612 RESID 543 (W): CA 60.959 60.959 61.682 -0.723 RESID 543 (W): CB 28.593 28.593 29.589 -0.996 RESID 543 (W): H 8.200 8.200 8.526 -0.326 RESID 544 (R): N 118.044 118.044 118.405 -0.361 RESID 544 (R): HA 3.199 3.199 3.786 -0.587 RESID 544 (R): C 176.093 176.093 178.520 -2.427 RESID 544 (R): CA 57.149 57.149 58.180 -1.031 RESID 544 (R): CB 29.942 29.942 29.328 0.614 RESID 544 (R): H 8.194 8.194 8.220 -0.026 RESID 545 (H): N 109.049 109.049 115.646 -6.597 RESID 545 (H): HA 3.781 3.781 4.274 -0.493 RESID 545 (H): C 173.247 173.247 176.345 -3.098 RESID 545 (H): CA 58.848 58.848 57.207 1.641 RESID 545 (H): CB 25.314 25.314 28.909 -3.595 RESID 545 (H): H 7.410 7.410 8.002 -0.592 RESID 546 (S): N 112.353 112.353 115.834 -3.481 RESID 546 (S): HA 4.336 4.336 4.204 0.132 RESID 546 (S): C 174.714 174.714 174.118 0.596 RESID 546 (S): CA 59.042 59.042 60.293 -1.251 RESID 546 (S): CB 63.464 63.464 63.204 0.260 RESID 546 (S): H 6.948 6.948 7.552 -0.604 RESID 547 (M): N 121.366 121.366 121.087 0.279 RESID 547 (M): HA 4.188 4.188 4.185 0.003 RESID 547 (M): C 175.421 175.421 176.312 -0.891 RESID 547 (M): CA 55.504 55.504 54.014 1.490 RESID 547 (M): CB 33.318 33.318 32.246 1.072 RESID 547 (M): H 6.821 6.821 7.047 -0.226 RESID 548 (E): N 122.898 122.898 123.916 -1.018 RESID 548 (E): HA 3.807 3.807 4.000 -0.193 RESID 548 (E): C 176.918 176.918 177.245 -0.327 RESID 548 (E): CA 58.746 58.746 58.357 0.389 RESID 548 (E): CB 29.505 29.505 30.013 -0.508 RESID 548 (E): H 8.515 8.515 8.470 0.045 RESID 549 (G): N 112.898 112.898 112.471 0.427 RESID 549 (G): C 174.645 174.645 174.682 -0.037 RESID 549 (G): CA 45.411 45.411 45.109 0.302 RESID 549 (G): H 8.950 8.950 8.769 0.181 RESID 550 (L): N 118.164 118.164 119.092 -0.928 RESID 550 (L): HA 3.928 3.928 4.325 -0.397 RESID 550 (L): C 177.030 177.030 177.329 -0.299 RESID 550 (L): CA 54.291 54.291 53.811 0.480 RESID 550 (L): CB 42.968 42.968 41.358 1.610 RESID 550 (L): H 7.702 7.702 7.449 0.253 RESID 551 (R): N 115.914 115.914 118.610 -2.696 RESID 551 (R): HA 4.405 4.405 4.116 0.289 RESID 551 (R): C 177.206 177.206 176.826 0.380 RESID 551 (R): CA 58.406 58.406 57.046 1.360 RESID 551 (R): CB 30.360 30.360 28.682 1.678 RESID 551 (R): H 7.299 7.299 8.320 -1.021 RESID 552 (H): N 113.766 113.766 114.487 -0.721 RESID 552 (H): HA 4.692 4.692 4.689 0.003 RESID 552 (H): C 175.959 175.959 174.239 1.720 RESID 552 (H): CA 56.223 56.223 55.211 1.012 RESID 552 (H): CB 30.228 30.228 29.168 1.060 RESID 552 (H): H 8.480 8.480 8.133 0.347 RESID 553 (H): N 122.502 122.502 120.954 1.548 RESID 553 (H): HA 4.459 4.459 4.413 0.046 RESID 553 (H): C 174.820 174.820 174.264 0.556 RESID 553 (H): CA 55.553 55.553 56.055 -0.502 RESID 553 (H): CB 31.320 31.320 30.559 0.761 RESID 553 (H): H 6.954 6.954 7.307 -0.353 RESID 554 (S): N 117.586 117.586 116.316 1.270 RESID 554 (S): HA 5.128 5.128 4.868 0.260 RESID 554 (S): CA 55.199 55.199 55.703 -0.503 RESID 554 (S): CB 64.833 64.833 66.348 -1.515 RESID 554 (S): H 8.668 8.668 8.281 0.387 RESID 555 (P): HA 4.296 4.296 4.809 -0.513 RESID 555 (P): C 176.447 176.447 176.580 -0.133 RESID 555 (P): CA 63.029 63.029 62.113 0.916 RESID 555 (P): CB 31.779 31.779 31.948 -0.169 RESID 556 (L): N 123.469 123.469 125.425 -1.956 RESID 556 (L): HA 4.788 4.788 4.534 0.254 RESID 556 (L): C 176.176 176.176 176.861 -0.685 RESID 556 (L): CA 54.247 54.247 55.000 -0.753 RESID 556 (L): CB 44.237 44.237 42.816 1.421 RESID 556 (L): H 8.802 8.802 8.277 0.525 RESID 557 (M): N 122.362 122.362 120.468 1.894 RESID 557 (M): HA 4.983 4.983 4.756 0.227 RESID 557 (M): C 175.983 175.983 175.207 0.776 RESID 557 (M): CA 54.641 54.641 54.344 0.297 RESID 557 (M): CB 34.181 34.181 35.379 -1.198 RESID 557 (M): H 8.624 8.624 8.222 0.402 RESID 558 (R): N 123.450 123.450 125.201 -1.751 RESID 558 (R): HA 4.302 4.302 4.257 0.045 RESID 558 (R): CA 56.545 56.545 56.459 0.086 RESID 558 (R): CB 31.139 31.139 30.816 0.323 RESID 558 (R): H 8.901 8.901 8.488 0.413 RESID 559 (N): HA 4.642 4.642 4.659 -0.017 RESID 559 (N): CA 53.286 53.286 53.232 0.054 RESID 559 (N): CB 38.877 38.877 39.293 -0.416 RESID 560 (Q): N 121.173 121.173 125.312 -4.139 RESID 560 (Q): HA 4.308 4.308 4.354 -0.046 RESID 560 (Q): C 175.883 175.883 175.551 0.332 RESID 560 (Q): CA 56.023 56.023 55.020 1.003 RESID 560 (Q): CB 29.702 29.702 27.854 1.848 RESID 560 (Q): H 8.284 8.284 8.567 -0.283 RESID 561 (K): N 122.223 122.223 123.091 -0.868 RESID 561 (K): HA 4.267 4.267 4.080 0.187 RESID 561 (K): C 176.349 176.349 176.365 -0.016 RESID 561 (K): CA 56.659 56.659 57.624 -0.965 RESID 561 (K): CB 32.966 32.966 32.829 0.137 RESID 561 (K): H 8.350 8.350 8.121 0.229 RESID 562 (N): N 119.683 119.683 117.668 2.015 RESID 562 (N): HA 4.681 4.681 4.707 -0.026 RESID 562 (N): C 175.298 175.298 176.291 -0.993 RESID 562 (N): CA 53.375 53.375 53.080 0.295 RESID 562 (N): CB 38.920 38.920 38.598 0.322 RESID 562 (N): H 8.440 8.440 8.221 0.219 RESID 563 (R): N 121.405 121.405 121.458 -0.053 RESID 563 (R): HA 4.315 4.315 4.176 0.139 RESID 563 (R): C 176.088 176.088 175.427 0.661 RESID 563 (R): CA 56.489 56.489 57.817 -1.328 RESID 563 (R): CB 30.775 30.775 30.782 -0.007 RESID 563 (R): H 8.333 8.333 8.494 -0.161 RESID 564 (D): N 121.203 121.203 116.679 4.524 RESID 564 (D): HA 4.667 4.667 4.720 -0.053 RESID 564 (D): C 176.148 176.148 174.291 1.857 RESID 564 (D): CA 54.597 54.597 53.312 1.285 RESID 564 (D): CB 41.249 41.249 42.777 -1.528 RESID 564 (D): H 8.387 8.387 7.860 0.527 RESID 565 (S): N 116.058 116.058 115.644 0.414 RESID 565 (S): HA 4.528 4.528 4.688 -0.160 RESID 565 (S): C 173.755 173.755 173.554 0.201 RESID 565 (S): CA 58.266 58.266 57.618 0.648 RESID 565 (S): CB 64.077 64.077 65.305 -1.228 RESID 565 (S): H 8.186 8.186 8.176 0.010 N HA C CA CB H RESID 504 (V): 4.393 -0.354 0.793 1.530 -1.944 -0.021 RESID 505 (Q): 2.570 -0.383 0.352 0.141 -1.150 -0.332 RESID 506 (I): 5.821 -0.426 0.536 -0.055 -1.656 -0.029 RESID 507 (D): 5.864 -0.057 ----- -1.119 0.073 0.050 RESID 508 (P): ----- -0.104 -0.155 0.479 0.026 ----- RESID 509 (Y): 0.737 -0.013 1.036 -0.467 -0.493 0.134 RESID 510 (L): 6.762 -0.406 1.868 1.292 -1.522 0.596 RESID 511 (E): 1.180 -0.235 ----- 0.773 -1.512 -0.533 RESID 512 (D): -1.973 -0.325 0.306 0.309 1.175 -0.372 RESID 513 (S): -0.187 0.113 0.768 -0.492 1.069 0.422 RESID 514 (L): 1.148 0.092 -0.918 0.270 1.647 0.214 RESID 515 (C): -2.021 -0.517 1.043 1.013 4.219 0.025 RESID 516 (H): 3.157 0.266 -0.118 -0.335 2.108 0.641 RESID 517 (I): 4.540 0.297 -0.646 -1.940 -3.197 1.790 RESID 518 (C): 1.230 0.453 1.514 -0.109 5.165 0.243 RESID 519 (S): 2.425 0.180 0.016 0.518 1.123 -0.669 RESID 520 (S): -0.807 0.546 -0.965 -0.528 2.288 0.096 RESID 521 (Q): 1.639 0.129 ----- -0.370 1.525 -0.180 RESID 522 (P): ----- -0.385 -2.063 1.266 0.149 ----- RESID 523 (G): 1.158 ----- ----- 3.211 ----- 0.879 RESID 524 (P): ----- 0.225 0.211 -0.174 0.799 ----- RESID 525 (F): -2.366 0.393 0.265 -0.658 -1.220 0.695 RESID 526 (F): 1.841 -0.282 1.248 0.755 -0.118 0.953 RESID 527 (C): 0.637 -0.161 -0.482 1.737 1.363 -0.793 RESID 528 (R): -0.358 -0.456 -0.839 1.010 1.173 0.226 RESID 529 (D): 2.385 -0.283 1.154 2.129 1.323 0.791 RESID 530 (Q): 2.591 -0.135 0.412 1.048 -0.083 0.161 RESID 531 (V): -5.290 0.446 -0.721 -2.295 -0.772 -0.216 RESID 532 (C): 3.982 0.024 -1.926 0.695 3.339 0.604 RESID 533 (F): 8.024 -0.009 0.807 1.017 0.840 -0.300 RESID 534 (K): -3.908 -0.356 -1.314 -0.717 1.819 -1.033 RESID 535 (Y): -0.233 -0.452 0.295 1.822 0.131 -1.754 RESID 536 (F): 0.578 1.258 1.770 0.043 1.183 0.484 RESID 537 (C): -1.547 0.645 -0.112 -0.517 2.971 0.981 RESID 538 (R): -1.740 -0.125 0.576 -0.135 0.329 0.398 RESID 539 (S): 1.040 0.134 2.084 0.472 -0.063 -0.135 RESID 540 (C): 6.016 -0.088 1.576 3.090 4.466 1.201 RESID 541 (W): -1.058 -0.832 1.673 1.541 -1.249 0.703 RESID 542 (H): 1.541 -0.062 -0.618 -0.198 1.251 -0.120 RESID 543 (W): -0.686 -0.080 0.612 -0.723 -0.996 -0.326 RESID 544 (R): -0.361 -0.587 -2.427 -1.031 0.614 -0.026 RESID 545 (H): -6.597 -0.493 -3.098 1.641 -3.595 -0.592 RESID 546 (S): -3.481 0.132 0.596 -1.251 0.260 -0.604 RESID 547 (M): 0.279 0.003 -0.891 1.490 1.072 -0.226 RESID 548 (E): -1.018 -0.193 -0.327 0.389 -0.508 0.045 RESID 549 (G): 0.427 ----- -0.037 0.302 ----- 0.181 RESID 550 (L): -0.928 -0.397 -0.299 0.480 1.610 0.253 RESID 551 (R): -2.696 0.289 0.380 1.360 1.678 -1.021 RESID 552 (H): -0.721 0.003 1.720 1.012 1.060 0.347 RESID 553 (H): 1.548 0.046 0.556 -0.502 0.761 -0.353 RESID 554 (S): 1.270 0.260 ----- -0.503 -1.515 0.387 RESID 555 (P): ----- -0.513 -0.133 0.916 -0.169 ----- RESID 556 (L): -1.956 0.254 -0.685 -0.753 1.421 0.525 RESID 557 (M): 1.894 0.227 0.776 0.297 -1.198 0.402 RESID 558 (R): -1.751 0.045 ----- 0.086 0.323 0.413 RESID 559 (N): ----- -0.017 ----- 0.054 -0.416 ----- RESID 560 (Q): -4.139 -0.046 0.332 1.003 1.848 -0.283 RESID 561 (K): -0.868 0.187 -0.016 -0.965 0.137 0.229 RESID 562 (N): 2.015 -0.026 -0.993 0.295 0.322 0.219 RESID 563 (R): -0.053 0.139 0.661 -1.328 -0.007 -0.161 RESID 564 (D): 4.524 -0.053 1.857 1.285 -1.528 0.527 RESID 565 (S): 0.414 -0.160 0.201 0.648 -1.228 0.010 DATA CS_STAT_INFO N RMS: 2.988 ppm Count: 57 Average Difference: -0.647 +/- 2.944 ppm DATA CS_STAT_INFO HA RMS: 0.406 ppm Count: 65 Average Difference: 0.049 +/- 0.406 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 56 Average Difference: -0.159 +/- 1.098 ppm DATA CS_STAT_INFO CA RMS: 1.109 ppm Count: 63 Average Difference: -0.327 +/- 1.068 ppm DATA CS_STAT_INFO CB RMS: 1.716 ppm Count: 61 Average Difference: -0.418 +/- 1.678 ppm DATA CS_STAT_INFO HN RMS: 0.596 ppm Count: 57 Average Difference: -0.101 +/- 0.593 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.713 -0.180 RESID 503 (P): C 176.777 176.777 176.810 -0.033 RESID 503 (P): CA 62.962 62.962 62.452 0.510 RESID 503 (P): CB 32.403 32.403 32.553 -0.150 RESID 504 (V): N 120.734 120.734 116.524 4.210 RESID 504 (V): HA 4.102 4.102 4.393 -0.291 RESID 504 (V): C 175.887 175.887 175.200 0.687 RESID 504 (V): CA 62.483 62.483 62.436 0.047 RESID 504 (V): CB 32.864 32.864 32.336 0.528 RESID 504 (V): H 8.290 8.290 8.241 0.049 RESID 505 (Q): N 125.069 125.069 123.284 1.785 RESID 505 (Q): HA 4.430 4.430 4.479 -0.049 RESID 505 (Q): C 175.207 175.207 174.239 0.968 RESID 505 (Q): CA 55.476 55.476 54.932 0.544 RESID 505 (Q): CB 29.918 29.918 30.654 -0.736 RESID 505 (Q): H 8.450 8.450 8.226 0.224 RESID 506 (I): N 123.121 123.121 121.404 1.717 RESID 506 (I): HA 4.303 4.303 4.414 -0.111 RESID 506 (I): C 175.607 175.607 174.726 0.881 RESID 506 (I): CA 60.346 60.346 60.106 0.240 RESID 506 (I): CB 39.046 39.046 38.877 0.169 RESID 506 (I): H 8.259 8.259 8.425 -0.166 RESID 507 (D): N 126.258 126.258 129.393 -3.135 RESID 507 (D): HA 4.909 4.909 4.810 0.099 RESID 507 (D): CA 51.929 51.929 52.099 -0.170 RESID 507 (D): CB 41.712 41.712 41.019 0.693 RESID 507 (D): H 8.419 8.419 8.324 0.095 RESID 508 (P): HA 4.304 4.304 4.225 0.079 RESID 508 (P): C 176.539 176.539 176.005 0.534 RESID 508 (P): CA 63.271 63.271 63.363 -0.092 RESID 508 (P): CB 32.117 32.117 32.092 0.025 RESID 509 (Y): N 119.278 119.278 113.628 5.650 RESID 509 (Y): HA 4.486 4.486 4.133 0.353 RESID 509 (Y): C 175.814 175.814 174.434 1.380 RESID 509 (Y): CA 57.945 57.945 57.495 0.450 RESID 509 (Y): CB 37.723 37.723 35.197 2.526 RESID 509 (Y): H 8.218 8.218 7.691 0.527 RESID 510 (L): N 122.827 122.827 121.738 1.089 RESID 510 (L): HA 4.254 4.254 4.247 0.007 RESID 510 (L): C 176.689 176.689 176.916 -0.227 RESID 510 (L): CA 54.934 54.934 54.814 0.120 RESID 510 (L): CB 42.647 42.647 41.927 0.720 RESID 510 (L): H 7.655 7.655 7.536 0.119 RESID 511 (E): N 120.110 120.110 123.397 -3.287 RESID 511 (E): HA 4.234 4.234 4.532 -0.298 RESID 511 (E): CA 55.912 55.912 56.574 -0.662 RESID 511 (E): CB 31.398 31.398 31.073 0.325 RESID 511 (E): H 8.223 8.223 8.859 -0.636 RESID 512 (D): N 120.430 120.430 119.465 0.965 RESID 512 (D): HA 4.439 4.439 5.088 -0.649 RESID 512 (D): C 175.742 175.742 174.756 0.986 RESID 512 (D): CA 54.405 54.405 54.538 -0.133 RESID 512 (D): CB 40.977 40.977 41.425 -0.448 RESID 512 (D): H 8.258 8.258 8.489 -0.231 RESID 513 (S): N 116.712 116.712 116.218 0.494 RESID 513 (S): HA 4.282 4.282 4.525 -0.243 RESID 513 (S): C 174.628 174.628 174.232 0.396 RESID 513 (S): CA 57.783 57.783 58.628 -0.845 RESID 513 (S): CB 64.481 64.481 64.124 0.357 RESID 513 (S): H 8.004 8.004 8.205 -0.201 RESID 514 (L): N 124.291 124.291 123.188 1.103 RESID 514 (L): HA 4.360 4.360 4.306 0.054 RESID 514 (L): C 176.422 176.422 176.222 0.200 RESID 514 (L): CA 54.896 54.896 55.316 -0.420 RESID 514 (L): CB 43.711 43.711 43.206 0.505 RESID 514 (L): H 8.248 8.248 8.237 0.011 RESID 515 (C): N 121.802 121.802 127.119 -5.317 RESID 515 (C): HA 3.818 3.818 4.566 -0.748 RESID 515 (C): C 177.418 177.418 176.134 1.284 RESID 515 (C): CA 60.542 60.542 58.820 1.722 RESID 515 (C): CB 31.859 31.859 26.881 4.978 RESID 515 (C): H 8.418 8.418 8.337 0.081 RESID 516 (H): N 129.671 129.671 127.843 1.828 RESID 516 (H): HA 4.497 4.497 4.416 0.081 RESID 516 (H): C 175.845 175.845 175.069 0.776 RESID 516 (H): CA 58.672 58.672 57.471 1.201 RESID 516 (H): CB 31.910 31.910 29.069 2.841 RESID 516 (H): H 9.149 9.149 9.070 0.079 RESID 517 (I): N 121.766 121.766 118.484 3.282 RESID 517 (I): HA 4.170 4.170 3.604 0.566 RESID 517 (I): C 177.448 177.448 177.445 0.003 RESID 517 (I): CA 61.900 61.900 62.115 -0.215 RESID 517 (I): CB 35.256 35.256 37.234 -1.978 RESID 517 (I): H 9.347 9.347 7.762 1.585 RESID 518 (C): N 118.774 118.774 114.458 4.316 RESID 518 (C): HA 4.772 4.772 4.504 0.268 RESID 518 (C): C 176.883 176.883 176.091 0.792 RESID 518 (C): CA 59.309 59.309 58.346 0.963 RESID 518 (C): CB 31.994 31.994 29.555 2.439 RESID 518 (C): H 8.564 8.564 8.216 0.348 RESID 519 (S): N 116.362 116.362 116.486 -0.124 RESID 519 (S): HA 4.403 4.403 4.179 0.224 RESID 519 (S): C 174.258 174.258 174.481 -0.223 RESID 519 (S): CA 60.236 60.236 59.221 1.015 RESID 519 (S): CB 62.727 62.727 61.977 0.750 RESID 519 (S): H 7.619 7.619 8.697 -1.078 RESID 520 (S): N 113.506 113.506 113.589 -0.083 RESID 520 (S): HA 4.832 4.832 4.516 0.316 RESID 520 (S): C 172.953 172.953 173.908 -0.955 RESID 520 (S): CA 58.849 58.849 58.531 0.318 RESID 520 (S): CB 65.701 65.701 64.632 1.069 RESID 520 (S): H 8.328 8.328 8.011 0.317 RESID 521 (Q): N 118.652 118.652 119.602 -0.950 RESID 521 (Q): HA 4.932 4.932 4.859 0.073 RESID 521 (Q): CA 52.845 52.845 53.540 -0.695 RESID 521 (Q): CB 30.606 30.606 29.088 1.518 RESID 521 (Q): H 7.416 7.416 7.768 -0.352 RESID 522 (P): HA 4.415 4.415 4.845 -0.430 RESID 522 (P): C 175.086 175.086 176.978 -1.892 RESID 522 (P): CA 63.782 63.782 62.527 1.255 RESID 522 (P): CB 32.536 32.536 32.485 0.051 RESID 523 (G): N 110.217 110.217 108.751 1.466 RESID 523 (G): CA 46.095 46.095 42.844 3.251 RESID 523 (G): H 8.909 8.909 8.036 0.873 RESID 524 (P): HA 4.457 4.457 4.128 0.329 RESID 524 (P): C 176.040 176.040 175.839 0.201 RESID 524 (P): CA 63.115 63.115 63.214 -0.099 RESID 524 (P): CB 32.830 32.830 32.274 0.556 RESID 525 (F): N 116.223 116.223 118.811 -2.588 RESID 525 (F): HA 5.039 5.039 4.929 0.110 RESID 525 (F): C 174.437 174.437 174.853 -0.416 RESID 525 (F): CA 56.080 56.080 56.722 -0.642 RESID 525 (F): CB 39.780 39.780 40.275 -0.495 RESID 525 (F): H 8.148 8.148 7.380 0.768 RESID 526 (F): N 125.861 125.861 124.691 1.170 RESID 526 (F): HA 5.102 5.102 5.585 -0.483 RESID 526 (F): C 175.221 175.221 174.143 1.078 RESID 526 (F): CA 56.865 56.865 56.083 0.782 RESID 526 (F): CB 41.661 41.661 42.562 -0.901 RESID 526 (F): H 9.522 9.522 9.039 0.483 RESID 527 (C): N 128.663 128.663 128.141 0.522 RESID 527 (C): HA 4.931 4.931 5.127 -0.196 RESID 527 (C): C 174.052 174.052 174.353 -0.301 RESID 527 (C): CA 58.267 58.267 56.568 1.699 RESID 527 (C): CB 31.075 31.075 29.748 1.327 RESID 527 (C): H 7.723 7.723 8.645 -0.922 RESID 528 (R): N 125.354 125.354 125.751 -0.397 RESID 528 (R): HA 4.148 4.148 4.468 -0.320 RESID 528 (R): C 175.406 175.406 176.180 -0.774 RESID 528 (R): CA 55.971 55.971 55.043 0.928 RESID 528 (R): CB 31.165 31.165 30.026 1.139 RESID 528 (R): H 8.866 8.866 8.756 0.110 RESID 529 (D): N 124.001 124.001 121.532 2.469 RESID 529 (D): HA 4.203 4.203 4.482 -0.279 RESID 529 (D): C 178.105 178.105 176.971 1.134 RESID 529 (D): CA 56.288 56.288 54.164 2.124 RESID 529 (D): CB 43.574 43.574 42.202 1.372 RESID 529 (D): H 8.198 8.198 7.408 0.790 RESID 530 (Q): N 125.372 125.372 122.840 2.532 RESID 530 (Q): HA 3.894 3.894 4.046 -0.152 RESID 530 (Q): C 177.471 177.471 177.180 0.291 RESID 530 (Q): CA 59.159 59.159 58.023 1.136 RESID 530 (Q): CB 28.731 28.731 28.898 -0.167 RESID 530 (Q): H 8.746 8.746 8.636 0.110 RESID 531 (V): N 113.137 113.137 117.933 -4.796 RESID 531 (V): HA 4.282 4.282 3.740 0.542 RESID 531 (V): C 176.295 176.295 176.516 -0.221 RESID 531 (V): CA 63.324 63.324 65.406 -2.082 RESID 531 (V): CB 31.457 31.457 32.422 -0.965 RESID 531 (V): H 8.659 8.659 8.855 -0.196 RESID 532 (C): N 121.034 121.034 115.850 5.184 RESID 532 (C): HA 4.568 4.568 4.730 -0.162 RESID 532 (C): C 172.994 172.994 174.776 -1.782 RESID 532 (C): CA 60.437 60.437 59.704 0.733 RESID 532 (C): CB 31.856 31.856 29.019 2.837 RESID 532 (C): H 8.023 8.023 7.449 0.574 RESID 533 (F): N 129.389 129.389 120.441 8.948 RESID 533 (F): HA 4.197 4.197 4.293 -0.096 RESID 533 (F): C 174.830 174.830 173.998 0.832 RESID 533 (F): CA 59.754 59.754 58.772 0.982 RESID 533 (F): CB 38.260 38.260 37.446 0.814 RESID 533 (F): H 7.928 7.928 8.122 -0.194 RESID 534 (K): N 113.676 113.676 114.870 -1.194 RESID 534 (K): HA 4.466 4.466 4.519 -0.053 RESID 534 (K): C 173.055 173.055 174.173 -1.118 RESID 534 (K): CA 54.068 54.068 54.749 -0.681 RESID 534 (K): CB 37.800 37.800 35.181 2.619 RESID 534 (K): H 6.430 6.430 7.419 -0.989 RESID 535 (Y): N 117.686 117.686 118.478 -0.792 RESID 535 (Y): HA 5.165 5.165 5.880 -0.715 RESID 535 (Y): C 175.888 175.888 175.936 -0.048 RESID 535 (Y): CA 58.593 58.593 55.903 2.690 RESID 535 (Y): CB 40.020 40.020 39.947 0.073 RESID 535 (Y): H 7.145 7.145 8.451 -1.306 RESID 536 (F): N 117.497 117.497 116.879 0.618 RESID 536 (F): HA 6.399 6.399 5.073 1.326 RESID 536 (F): C 177.127 177.127 175.347 1.780 RESID 536 (F): CA 57.056 57.056 57.030 0.026 RESID 536 (F): CB 45.217 45.217 44.054 1.163 RESID 536 (F): H 9.608 9.608 8.968 0.640 RESID 537 (C): N 119.624 119.624 120.543 -0.919 RESID 537 (C): HA 5.499 5.499 4.892 0.607 RESID 537 (C): C 176.128 176.128 176.346 -0.218 RESID 537 (C): CA 58.097 58.097 58.646 -0.549 RESID 537 (C): CB 32.306 32.306 29.364 2.942 RESID 537 (C): H 9.777 9.777 9.037 0.740 RESID 538 (R): N 120.573 120.573 122.297 -1.724 RESID 538 (R): HA 3.791 3.791 4.148 -0.357 RESID 538 (R): C 178.403 178.403 178.204 0.199 RESID 538 (R): CA 60.937 60.937 61.154 -0.217 RESID 538 (R): CB 30.392 30.392 30.177 0.215 RESID 538 (R): H 9.375 9.375 9.091 0.284 RESID 539 (S): N 114.562 114.562 113.492 1.070 RESID 539 (S): HA 4.491 4.491 4.356 0.135 RESID 539 (S): C 178.610 178.610 176.445 2.165 RESID 539 (S): CA 62.159 62.159 61.675 0.484 RESID 539 (S): CB 62.934 62.934 63.092 -0.158 RESID 539 (S): H 8.549 8.549 8.884 -0.335 RESID 540 (C): N 126.990 126.990 121.295 5.695 RESID 540 (C): HA 4.454 4.454 4.601 -0.147 RESID 540 (C): C 178.546 178.546 176.985 1.561 RESID 540 (C): CA 65.024 65.024 61.621 3.403 RESID 540 (C): CB 30.747 30.747 26.520 4.227 RESID 540 (C): H 9.534 9.534 8.385 1.149 RESID 541 (W): N 121.037 121.037 122.353 -1.316 RESID 541 (W): HA 3.319 3.319 4.179 -0.860 RESID 541 (W): C 179.671 179.671 177.832 1.839 RESID 541 (W): CA 62.783 62.783 61.136 1.647 RESID 541 (W): CB 27.747 27.747 29.045 -1.298 RESID 541 (W): H 9.632 9.632 9.107 0.525 RESID 542 (H): N 119.251 119.251 120.487 -1.236 RESID 542 (H): HA 4.330 4.330 4.303 0.027 RESID 542 (H): C 177.291 177.291 177.283 0.008 RESID 542 (H): CA 59.909 59.909 61.390 -1.481 RESID 542 (H): CB 30.594 30.594 29.969 0.625 RESID 542 (H): H 8.073 8.073 8.420 -0.347 RESID 543 (W): N 121.212 121.212 121.082 0.130 RESID 543 (W): HA 4.231 4.231 4.196 0.035 RESID 543 (W): C 178.256 178.256 177.549 0.707 RESID 543 (W): CA 60.959 60.959 62.061 -1.102 RESID 543 (W): CB 28.593 28.593 29.583 -0.990 RESID 543 (W): H 8.200 8.200 8.315 -0.115 RESID 544 (R): N 118.044 118.044 118.221 -0.177 RESID 544 (R): HA 3.199 3.199 3.536 -0.337 RESID 544 (R): C 176.093 176.093 178.423 -2.330 RESID 544 (R): CA 57.149 57.149 58.043 -0.894 RESID 544 (R): CB 29.942 29.942 29.331 0.611 RESID 544 (R): H 8.194 8.194 8.171 0.023 RESID 545 (H): N 109.049 109.049 115.403 -6.354 RESID 545 (H): HA 3.781 3.781 4.217 -0.436 RESID 545 (H): C 173.247 173.247 176.131 -2.884 RESID 545 (H): CA 58.848 58.848 57.278 1.571 RESID 545 (H): CB 25.314 25.314 29.062 -3.748 RESID 545 (H): H 7.410 7.410 7.911 -0.501 RESID 546 (S): N 112.353 112.353 116.267 -3.914 RESID 546 (S): HA 4.336 4.336 4.043 0.293 RESID 546 (S): C 174.714 174.714 173.776 0.938 RESID 546 (S): CA 59.042 59.042 60.875 -1.833 RESID 546 (S): CB 63.464 63.464 63.044 0.420 RESID 546 (S): H 6.948 6.948 7.480 -0.532 RESID 547 (M): N 121.366 121.366 120.642 0.724 RESID 547 (M): HA 4.188 4.188 4.100 0.088 RESID 547 (M): C 175.421 175.421 176.132 -0.711 RESID 547 (M): CA 55.504 55.504 53.986 1.518 RESID 547 (M): CB 33.318 33.318 31.753 1.565 RESID 547 (M): H 6.821 6.821 7.048 -0.227 RESID 548 (E): N 122.898 122.898 124.212 -1.314 RESID 548 (E): HA 3.807 3.807 4.024 -0.217 RESID 548 (E): C 176.918 176.918 177.285 -0.367 RESID 548 (E): CA 58.746 58.746 58.278 0.468 RESID 548 (E): CB 29.505 29.505 29.748 -0.244 RESID 548 (E): H 8.515 8.515 8.552 -0.037 RESID 549 (G): N 112.898 112.898 110.555 2.343 RESID 549 (G): C 174.645 174.645 174.819 -0.174 RESID 549 (G): CA 45.411 45.411 45.058 0.353 RESID 549 (G): H 8.950 8.950 8.815 0.135 RESID 550 (L): N 118.164 118.164 119.411 -1.247 RESID 550 (L): HA 3.928 3.928 4.259 -0.331 RESID 550 (L): C 177.030 177.030 177.507 -0.477 RESID 550 (L): CA 54.291 54.291 53.931 0.360 RESID 550 (L): CB 42.968 42.968 41.598 1.370 RESID 550 (L): H 7.702 7.702 7.370 0.332 RESID 551 (R): N 115.914 115.914 118.392 -2.478 RESID 551 (R): HA 4.405 4.405 4.099 0.306 RESID 551 (R): C 177.206 177.206 176.454 0.752 RESID 551 (R): CA 58.406 58.406 57.682 0.723 RESID 551 (R): CB 30.360 30.360 29.630 0.731 RESID 551 (R): H 7.299 7.299 8.286 -0.987 RESID 552 (H): N 113.766 113.766 114.791 -1.025 RESID 552 (H): HA 4.692 4.692 4.752 -0.060 RESID 552 (H): C 175.959 175.959 174.955 1.004 RESID 552 (H): CA 56.223 56.223 55.067 1.156 RESID 552 (H): CB 30.228 30.228 29.264 0.964 RESID 552 (H): H 8.480 8.480 8.078 0.402 RESID 553 (H): N 122.502 122.502 120.093 2.409 RESID 553 (H): HA 4.459 4.459 4.425 0.034 RESID 553 (H): C 174.820 174.820 174.557 0.263 RESID 553 (H): CA 55.553 55.553 55.785 -0.232 RESID 553 (H): CB 31.320 31.320 30.594 0.726 RESID 553 (H): H 6.954 6.954 7.314 -0.360 RESID 554 (S): N 117.586 117.586 115.354 2.232 RESID 554 (S): HA 5.128 5.128 4.801 0.327 RESID 554 (S): CA 55.199 55.199 55.064 0.135 RESID 554 (S): CB 64.833 64.833 64.866 -0.033 RESID 554 (S): H 8.668 8.668 8.455 0.213 RESID 555 (P): HA 4.296 4.296 4.094 0.202 RESID 555 (P): C 176.447 176.447 175.784 0.663 RESID 555 (P): CA 63.029 63.029 61.996 1.033 RESID 555 (P): CB 31.779 31.779 30.983 0.796 RESID 556 (L): N 123.469 123.469 126.288 -2.819 RESID 556 (L): HA 4.788 4.788 4.647 0.141 RESID 556 (L): C 176.176 176.176 177.575 -1.399 RESID 556 (L): CA 54.247 54.247 53.858 0.389 RESID 556 (L): CB 44.237 44.237 44.102 0.135 RESID 556 (L): H 8.802 8.802 8.991 -0.189 RESID 557 (M): N 122.362 122.362 118.572 3.790 RESID 557 (M): HA 4.983 4.983 4.853 0.130 RESID 557 (M): C 175.983 175.983 176.224 -0.241 RESID 557 (M): CA 54.641 54.641 55.125 -0.484 RESID 557 (M): CB 34.181 34.181 34.350 -0.169 RESID 557 (M): H 8.624 8.624 8.329 0.295 RESID 558 (R): N 123.450 123.450 121.819 1.631 RESID 558 (R): HA 4.302 4.302 4.353 -0.051 RESID 558 (R): CA 56.545 56.545 56.139 0.406 RESID 558 (R): CB 31.139 31.139 30.940 0.199 RESID 558 (R): H 8.901 8.901 8.557 0.344 RESID 559 (N): HA 4.642 4.642 4.545 0.097 RESID 559 (N): CA 53.286 53.286 54.055 -0.769 RESID 559 (N): CB 38.877 38.877 39.119 -0.242 RESID 560 (Q): N 121.173 121.173 121.508 -0.335 RESID 560 (Q): HA 4.308 4.308 4.472 -0.164 RESID 560 (Q): C 175.883 175.883 174.191 1.692 RESID 560 (Q): CA 56.023 56.023 55.358 0.664 RESID 560 (Q): CB 29.702 29.702 30.540 -0.838 RESID 560 (Q): H 8.284 8.284 8.678 -0.394 RESID 561 (K): N 122.223 122.223 120.687 1.536 RESID 561 (K): HA 4.267 4.267 4.590 -0.323 RESID 561 (K): C 176.349 176.349 175.297 1.052 RESID 561 (K): CA 56.659 56.659 56.047 0.612 RESID 561 (K): CB 32.966 32.966 33.527 -0.561 RESID 561 (K): H 8.350 8.350 8.444 -0.094 RESID 562 (N): N 119.683 119.683 119.016 0.667 RESID 562 (N): HA 4.681 4.681 5.066 -0.385 RESID 562 (N): C 175.298 175.298 173.179 2.119 RESID 562 (N): CA 53.375 53.375 52.478 0.897 RESID 562 (N): CB 38.920 38.920 40.821 -1.901 RESID 562 (N): H 8.440 8.440 8.238 0.202 RESID 563 (R): N 121.405 121.405 121.406 -0.001 RESID 563 (R): HA 4.315 4.315 4.622 -0.307 RESID 563 (R): C 176.088 176.088 174.550 1.538 RESID 563 (R): CA 56.489 56.489 55.566 0.922 RESID 563 (R): CB 30.775 30.775 32.130 -1.355 RESID 563 (R): H 8.333 8.333 8.710 -0.377 RESID 564 (D): N 121.203 121.203 123.258 -2.055 RESID 564 (D): HA 4.667 4.667 4.731 -0.064 RESID 564 (D): C 176.148 176.148 175.309 0.839 RESID 564 (D): CA 54.597 54.597 54.508 0.089 RESID 564 (D): CB 41.249 41.249 41.966 -0.717 RESID 564 (D): H 8.387 8.387 8.330 0.057 RESID 565 (S): N 116.058 116.058 115.321 0.737 RESID 565 (S): HA 4.528 4.528 4.628 -0.100 RESID 565 (S): C 173.755 173.755 174.508 -0.753 RESID 565 (S): CA 58.266 58.266 57.892 0.374 RESID 565 (S): CB 64.077 64.077 63.978 0.099 RESID 565 (S): H 8.186 8.186 8.250 -0.064 N HA C CA CB H RESID 504 (V): 4.210 -0.291 0.687 0.047 0.528 0.049 RESID 505 (Q): 1.785 -0.049 0.968 0.544 -0.736 0.224 RESID 506 (I): 1.717 -0.111 0.881 0.240 0.169 -0.166 RESID 507 (D): -3.135 0.099 ----- -0.170 0.693 0.095 RESID 508 (P): ----- 0.079 0.534 -0.092 0.025 ----- RESID 509 (Y): 5.650 0.353 1.380 0.450 2.526 0.527 RESID 510 (L): 1.089 0.007 -0.227 0.120 0.720 0.119 RESID 511 (E): -3.287 -0.298 ----- -0.662 0.325 -0.636 RESID 512 (D): 0.965 -0.649 0.986 -0.133 -0.448 -0.231 RESID 513 (S): 0.494 -0.243 0.396 -0.845 0.357 -0.201 RESID 514 (L): 1.103 0.054 0.200 -0.420 0.505 0.011 RESID 515 (C): -5.317 -0.748 1.284 1.722 4.978 0.081 RESID 516 (H): 1.828 0.081 0.776 1.201 2.841 0.079 RESID 517 (I): 3.282 0.566 0.003 -0.215 -1.978 1.585 RESID 518 (C): 4.316 0.268 0.792 0.963 2.439 0.348 RESID 519 (S): -0.124 0.224 -0.223 1.015 0.750 -1.078 RESID 520 (S): -0.083 0.316 -0.955 0.318 1.069 0.317 RESID 521 (Q): -0.950 0.073 ----- -0.695 1.518 -0.352 RESID 522 (P): ----- -0.430 -1.892 1.255 0.051 ----- RESID 523 (G): 1.466 ----- ----- 3.251 ----- 0.873 RESID 524 (P): ----- 0.329 0.201 -0.099 0.556 ----- RESID 525 (F): -2.588 0.110 -0.416 -0.642 -0.495 0.768 RESID 526 (F): 1.170 -0.483 1.078 0.782 -0.901 0.483 RESID 527 (C): 0.522 -0.196 -0.301 1.699 1.327 -0.922 RESID 528 (R): -0.397 -0.320 -0.774 0.928 1.139 0.110 RESID 529 (D): 2.469 -0.279 1.134 2.124 1.372 0.790 RESID 530 (Q): 2.532 -0.152 0.291 1.136 -0.167 0.110 RESID 531 (V): -4.796 0.542 -0.221 -2.082 -0.965 -0.196 RESID 532 (C): 5.184 -0.162 -1.782 0.733 2.837 0.574 RESID 533 (F): 8.948 -0.096 0.832 0.982 0.814 -0.194 RESID 534 (K): -1.194 -0.053 -1.118 -0.681 2.619 -0.989 RESID 535 (Y): -0.792 -0.715 -0.048 2.690 0.073 -1.306 RESID 536 (F): 0.618 1.326 1.780 0.026 1.163 0.640 RESID 537 (C): -0.919 0.607 -0.218 -0.549 2.942 0.740 RESID 538 (R): -1.724 -0.357 0.199 -0.217 0.215 0.284 RESID 539 (S): 1.070 0.135 2.165 0.484 -0.158 -0.335 RESID 540 (C): 5.695 -0.147 1.561 3.403 4.227 1.149 RESID 541 (W): -1.316 -0.860 1.839 1.647 -1.298 0.525 RESID 542 (H): -1.236 0.027 0.008 -1.481 0.625 -0.347 RESID 543 (W): 0.130 0.035 0.707 -1.102 -0.990 -0.115 RESID 544 (R): -0.177 -0.337 -2.330 -0.894 0.611 0.023 RESID 545 (H): -6.354 -0.436 -2.884 1.571 -3.748 -0.501 RESID 546 (S): -3.914 0.293 0.938 -1.833 0.420 -0.532 RESID 547 (M): 0.724 0.088 -0.711 1.518 1.565 -0.227 RESID 548 (E): -1.314 -0.217 -0.367 0.468 -0.244 -0.037 RESID 549 (G): 2.343 ----- -0.174 0.353 ----- 0.135 RESID 550 (L): -1.247 -0.331 -0.477 0.360 1.370 0.332 RESID 551 (R): -2.478 0.306 0.752 0.723 0.731 -0.987 RESID 552 (H): -1.025 -0.060 1.004 1.156 0.964 0.402 RESID 553 (H): 2.409 0.034 0.263 -0.232 0.726 -0.360 RESID 554 (S): 2.232 0.327 ----- 0.135 -0.033 0.213 RESID 555 (P): ----- 0.202 0.663 1.033 0.796 ----- RESID 556 (L): -2.819 0.141 -1.399 0.389 0.135 -0.189 RESID 557 (M): 3.790 0.130 -0.241 -0.484 -0.169 0.295 RESID 558 (R): 1.631 -0.051 ----- 0.406 0.199 0.344 RESID 559 (N): ----- 0.097 ----- -0.769 -0.242 ----- RESID 560 (Q): -0.335 -0.164 1.692 0.664 -0.838 -0.394 RESID 561 (K): 1.536 -0.323 1.052 0.612 -0.561 -0.094 RESID 562 (N): 0.667 -0.385 2.119 0.897 -1.901 0.202 RESID 563 (R): -0.001 -0.307 1.538 0.922 -1.355 -0.377 RESID 564 (D): -2.055 -0.064 0.839 0.089 -0.717 0.057 RESID 565 (S): 0.737 -0.100 -0.753 0.374 0.099 -0.064 DATA CS_STAT_INFO N RMS: 2.822 ppm Count: 57 Average Difference: -0.399 +/- 2.818 ppm DATA CS_STAT_INFO HA RMS: 0.412 ppm Count: 65 Average Difference: 0.048 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 1.099 ppm Count: 56 Average Difference: -0.250 +/- 1.080 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 63 Average Difference: -0.407 +/- 1.059 ppm DATA CS_STAT_INFO CB RMS: 1.505 ppm Count: 61 Average Difference: -0.474 +/- 1.441 ppm DATA CS_STAT_INFO HN RMS: 0.539 ppm Count: 57 Average Difference: -0.029 +/- 0.543 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 5.118 -0.585 RESID 503 (P): C 176.777 176.777 175.527 1.250 RESID 503 (P): CA 62.962 62.962 62.630 0.332 RESID 503 (P): CB 32.403 32.403 34.052 -1.649 RESID 504 (V): N 120.734 120.734 119.719 1.015 RESID 504 (V): HA 4.102 4.102 4.360 -0.258 RESID 504 (V): C 175.887 175.887 173.829 2.058 RESID 504 (V): CA 62.483 62.483 61.632 0.851 RESID 504 (V): CB 32.864 32.864 34.519 -1.655 RESID 504 (V): H 8.290 8.290 8.944 -0.654 RESID 505 (Q): N 125.069 125.069 126.702 -1.633 RESID 505 (Q): HA 4.430 4.430 4.701 -0.271 RESID 505 (Q): C 175.207 175.207 175.671 -0.464 RESID 505 (Q): CA 55.476 55.476 55.408 0.068 RESID 505 (Q): CB 29.918 29.918 30.641 -0.723 RESID 505 (Q): H 8.450 8.450 8.333 0.117 RESID 506 (I): N 123.121 123.121 118.060 5.061 RESID 506 (I): HA 4.303 4.303 3.682 0.621 RESID 506 (I): C 175.607 175.607 175.576 0.031 RESID 506 (I): CA 60.346 60.346 63.003 -2.657 RESID 506 (I): CB 39.046 39.046 37.538 1.508 RESID 506 (I): H 8.259 8.259 8.721 -0.462 RESID 507 (D): N 126.258 126.258 123.262 2.996 RESID 507 (D): HA 4.909 4.909 4.812 0.097 RESID 507 (D): CA 51.929 51.929 52.498 -0.569 RESID 507 (D): CB 41.712 41.712 41.868 -0.156 RESID 507 (D): H 8.419 8.419 7.920 0.499 RESID 508 (P): HA 4.304 4.304 4.443 -0.139 RESID 508 (P): C 176.539 176.539 176.189 0.350 RESID 508 (P): CA 63.271 63.271 62.734 0.536 RESID 508 (P): CB 32.117 32.117 32.425 -0.308 RESID 509 (Y): N 119.278 119.278 120.490 -1.212 RESID 509 (Y): HA 4.486 4.486 4.576 -0.090 RESID 509 (Y): C 175.814 175.814 175.116 0.698 RESID 509 (Y): CA 57.945 57.945 58.724 -0.779 RESID 509 (Y): CB 37.723 37.723 38.484 -0.761 RESID 509 (Y): H 8.218 8.218 8.175 0.043 RESID 510 (L): N 122.827 122.827 118.361 4.466 RESID 510 (L): HA 4.254 4.254 4.219 0.035 RESID 510 (L): C 176.689 176.689 175.609 1.080 RESID 510 (L): CA 54.934 54.934 54.781 0.153 RESID 510 (L): CB 42.647 42.647 42.839 -0.192 RESID 510 (L): H 7.655 7.655 7.086 0.569 RESID 511 (E): N 120.110 120.110 119.379 0.731 RESID 511 (E): HA 4.234 4.234 3.995 0.239 RESID 511 (E): CA 55.912 55.912 56.652 -0.740 RESID 511 (E): CB 31.398 31.398 30.069 1.329 RESID 511 (E): H 8.223 8.223 7.463 0.760 RESID 512 (D): N 120.430 120.430 120.512 -0.082 RESID 512 (D): HA 4.439 4.439 4.436 0.003 RESID 512 (D): C 175.742 175.742 175.561 0.181 RESID 512 (D): CA 54.405 54.405 55.142 -0.737 RESID 512 (D): CB 40.977 40.977 41.342 -0.365 RESID 512 (D): H 8.258 8.258 8.255 0.003 RESID 513 (S): N 116.712 116.712 119.449 -2.737 RESID 513 (S): HA 4.282 4.282 4.274 0.008 RESID 513 (S): C 174.628 174.628 173.578 1.050 RESID 513 (S): CA 57.783 57.783 57.053 0.730 RESID 513 (S): CB 64.481 64.481 63.935 0.546 RESID 513 (S): H 8.004 8.004 7.370 0.633 RESID 514 (L): N 124.291 124.291 126.602 -2.311 RESID 514 (L): HA 4.360 4.360 4.374 -0.014 RESID 514 (L): C 176.422 176.422 176.328 0.094 RESID 514 (L): CA 54.896 54.896 54.626 0.271 RESID 514 (L): CB 43.711 43.711 43.523 0.188 RESID 514 (L): H 8.248 8.248 8.150 0.098 RESID 515 (C): N 121.802 121.802 127.064 -5.262 RESID 515 (C): HA 3.818 3.818 4.626 -0.808 RESID 515 (C): C 177.418 177.418 175.797 1.621 RESID 515 (C): CA 60.542 60.542 59.198 1.344 RESID 515 (C): CB 31.859 31.859 26.820 5.039 RESID 515 (C): H 8.418 8.418 8.293 0.125 RESID 516 (H): N 129.671 129.671 127.884 1.787 RESID 516 (H): HA 4.497 4.497 4.336 0.161 RESID 516 (H): C 175.845 175.845 175.566 0.279 RESID 516 (H): CA 58.672 58.672 58.971 -0.299 RESID 516 (H): CB 31.910 31.910 30.135 1.775 RESID 516 (H): H 9.149 9.149 8.641 0.508 RESID 517 (I): N 121.766 121.766 117.583 4.183 RESID 517 (I): HA 4.170 4.170 3.939 0.231 RESID 517 (I): C 177.448 177.448 177.380 0.068 RESID 517 (I): CA 61.900 61.900 62.461 -0.561 RESID 517 (I): CB 35.256 35.256 37.533 -2.277 RESID 517 (I): H 9.347 9.347 7.919 1.428 RESID 518 (C): N 118.774 118.774 115.547 3.227 RESID 518 (C): HA 4.772 4.772 4.385 0.387 RESID 518 (C): C 176.883 176.883 175.826 1.057 RESID 518 (C): CA 59.309 59.309 58.621 0.688 RESID 518 (C): CB 31.994 31.994 29.146 2.848 RESID 518 (C): H 8.564 8.564 8.181 0.383 RESID 519 (S): N 116.362 116.362 115.507 0.855 RESID 519 (S): HA 4.403 4.403 4.196 0.207 RESID 519 (S): C 174.258 174.258 174.327 -0.069 RESID 519 (S): CA 60.236 60.236 59.262 0.974 RESID 519 (S): CB 62.727 62.727 61.533 1.194 RESID 519 (S): H 7.619 7.619 8.277 -0.658 RESID 520 (S): N 113.506 113.506 114.657 -1.151 RESID 520 (S): HA 4.832 4.832 4.351 0.481 RESID 520 (S): C 172.953 172.953 173.779 -0.826 RESID 520 (S): CA 58.849 58.849 59.508 -0.659 RESID 520 (S): CB 65.701 65.701 64.168 1.533 RESID 520 (S): H 8.328 8.328 7.911 0.417 RESID 521 (Q): N 118.652 118.652 117.039 1.613 RESID 521 (Q): HA 4.932 4.932 4.731 0.201 RESID 521 (Q): CA 52.845 52.845 53.615 -0.770 RESID 521 (Q): CB 30.606 30.606 28.577 2.029 RESID 521 (Q): H 7.416 7.416 7.769 -0.353 RESID 522 (P): HA 4.415 4.415 4.745 -0.330 RESID 522 (P): C 175.086 175.086 177.012 -1.926 RESID 522 (P): CA 63.782 63.782 62.642 1.140 RESID 522 (P): CB 32.536 32.536 32.402 0.134 RESID 523 (G): N 110.217 110.217 110.386 -0.169 RESID 523 (G): CA 46.095 46.095 42.919 3.176 RESID 523 (G): H 8.909 8.909 8.297 0.612 RESID 524 (P): HA 4.457 4.457 4.239 0.218 RESID 524 (P): C 176.040 176.040 176.377 -0.337 RESID 524 (P): CA 63.115 63.115 63.594 -0.479 RESID 524 (P): CB 32.830 32.830 32.053 0.777 RESID 525 (F): N 116.223 116.223 118.565 -2.342 RESID 525 (F): HA 5.039 5.039 4.613 0.426 RESID 525 (F): C 174.437 174.437 174.615 -0.178 RESID 525 (F): CA 56.080 56.080 57.360 -1.280 RESID 525 (F): CB 39.780 39.780 40.198 -0.418 RESID 525 (F): H 8.148 8.148 7.460 0.688 RESID 526 (F): N 125.861 125.861 124.297 1.564 RESID 526 (F): HA 5.102 5.102 5.568 -0.466 RESID 526 (F): C 175.221 175.221 174.101 1.120 RESID 526 (F): CA 56.865 56.865 56.516 0.349 RESID 526 (F): CB 41.661 41.661 42.297 -0.637 RESID 526 (F): H 9.522 9.522 8.751 0.771 RESID 527 (C): N 128.663 128.663 128.284 0.379 RESID 527 (C): HA 4.931 4.931 4.976 -0.045 RESID 527 (C): C 174.052 174.052 174.323 -0.271 RESID 527 (C): CA 58.267 58.267 56.299 1.968 RESID 527 (C): CB 31.075 31.075 29.203 1.872 RESID 527 (C): H 7.723 7.723 8.492 -0.769 RESID 528 (R): N 125.354 125.354 125.593 -0.239 RESID 528 (R): HA 4.148 4.148 4.354 -0.206 RESID 528 (R): C 175.406 175.406 176.215 -0.809 RESID 528 (R): CA 55.971 55.971 56.696 -0.725 RESID 528 (R): CB 31.165 31.165 30.304 0.861 RESID 528 (R): H 8.866 8.866 8.659 0.207 RESID 529 (D): N 124.001 124.001 121.662 2.339 RESID 529 (D): HA 4.203 4.203 4.460 -0.257 RESID 529 (D): C 178.105 178.105 177.629 0.476 RESID 529 (D): CA 56.288 56.288 54.582 1.706 RESID 529 (D): CB 43.574 43.574 42.160 1.415 RESID 529 (D): H 8.198 8.198 7.477 0.721 RESID 530 (Q): N 125.372 125.372 122.235 3.137 RESID 530 (Q): HA 3.894 3.894 4.039 -0.145 RESID 530 (Q): C 177.471 177.471 176.224 1.247 RESID 530 (Q): CA 59.159 59.159 57.881 1.278 RESID 530 (Q): CB 28.731 28.731 28.050 0.680 RESID 530 (Q): H 8.746 8.746 8.648 0.098 RESID 531 (V): N 113.137 113.137 117.602 -4.465 RESID 531 (V): HA 4.282 4.282 3.875 0.407 RESID 531 (V): C 176.295 176.295 177.028 -0.733 RESID 531 (V): CA 63.324 63.324 64.964 -1.640 RESID 531 (V): CB 31.457 31.457 32.331 -0.874 RESID 531 (V): H 8.659 8.659 8.674 -0.015 RESID 532 (C): N 121.034 121.034 116.479 4.555 RESID 532 (C): HA 4.568 4.568 4.790 -0.222 RESID 532 (C): C 172.994 172.994 174.764 -1.770 RESID 532 (C): CA 60.437 60.437 60.343 0.094 RESID 532 (C): CB 31.856 31.856 29.015 2.841 RESID 532 (C): H 8.023 8.023 7.587 0.436 RESID 533 (F): N 129.389 129.389 119.239 10.150 RESID 533 (F): HA 4.197 4.197 4.310 -0.113 RESID 533 (F): C 174.830 174.830 173.774 1.056 RESID 533 (F): CA 59.754 59.754 59.187 0.567 RESID 533 (F): CB 38.260 38.260 37.108 1.153 RESID 533 (F): H 7.928 7.928 8.215 -0.287 RESID 534 (K): N 113.676 113.676 115.603 -1.927 RESID 534 (K): HA 4.466 4.466 4.544 -0.078 RESID 534 (K): C 173.055 173.055 174.846 -1.791 RESID 534 (K): CA 54.068 54.068 53.898 0.171 RESID 534 (K): CB 37.800 37.800 36.221 1.579 RESID 534 (K): H 6.430 6.430 7.439 -1.009 RESID 535 (Y): N 117.686 117.686 117.418 0.268 RESID 535 (Y): HA 5.165 5.165 5.700 -0.535 RESID 535 (Y): C 175.888 175.888 176.114 -0.226 RESID 535 (Y): CA 58.593 58.593 55.262 3.331 RESID 535 (Y): CB 40.020 40.020 39.713 0.307 RESID 535 (Y): H 7.145 7.145 7.736 -0.591 RESID 536 (F): N 117.497 117.497 116.318 1.179 RESID 536 (F): HA 6.399 6.399 5.082 1.317 RESID 536 (F): C 177.127 177.127 175.430 1.697 RESID 536 (F): CA 57.056 57.056 57.170 -0.114 RESID 536 (F): CB 45.217 45.217 43.990 1.227 RESID 536 (F): H 9.608 9.608 9.010 0.598 RESID 537 (C): N 119.624 119.624 121.226 -1.602 RESID 537 (C): HA 5.499 5.499 4.837 0.662 RESID 537 (C): C 176.128 176.128 176.829 -0.701 RESID 537 (C): CA 58.097 58.097 59.978 -1.881 RESID 537 (C): CB 32.306 32.306 29.186 3.120 RESID 537 (C): H 9.777 9.777 9.155 0.622 RESID 538 (R): N 120.573 120.573 122.579 -2.006 RESID 538 (R): HA 3.791 3.791 4.166 -0.375 RESID 538 (R): C 178.403 178.403 178.341 0.062 RESID 538 (R): CA 60.937 60.937 60.608 0.328 RESID 538 (R): CB 30.392 30.392 30.192 0.200 RESID 538 (R): H 9.375 9.375 9.073 0.302 RESID 539 (S): N 114.562 114.562 113.335 1.227 RESID 539 (S): HA 4.491 4.491 4.388 0.103 RESID 539 (S): C 178.610 178.610 176.316 2.294 RESID 539 (S): CA 62.159 62.159 61.224 0.935 RESID 539 (S): CB 62.934 62.934 62.981 -0.047 RESID 539 (S): H 8.549 8.549 8.657 -0.108 RESID 540 (C): N 126.990 126.990 122.065 4.925 RESID 540 (C): HA 4.454 4.454 4.562 -0.108 RESID 540 (C): C 178.546 178.546 177.063 1.483 RESID 540 (C): CA 65.024 65.024 62.033 2.991 RESID 540 (C): CB 30.747 30.747 26.365 4.382 RESID 540 (C): H 9.534 9.534 8.323 1.211 RESID 541 (W): N 121.037 121.037 122.128 -1.091 RESID 541 (W): HA 3.319 3.319 4.171 -0.852 RESID 541 (W): C 179.671 179.671 177.787 1.884 RESID 541 (W): CA 62.783 62.783 61.141 1.642 RESID 541 (W): CB 27.747 27.747 28.958 -1.211 RESID 541 (W): H 9.632 9.632 9.118 0.514 RESID 542 (H): N 119.251 119.251 120.184 -0.933 RESID 542 (H): HA 4.330 4.330 4.315 0.015 RESID 542 (H): C 177.291 177.291 177.077 0.214 RESID 542 (H): CA 59.909 59.909 60.813 -0.904 RESID 542 (H): CB 30.594 30.594 30.017 0.577 RESID 542 (H): H 8.073 8.073 8.044 0.029 RESID 543 (W): N 121.212 121.212 119.563 1.649 RESID 543 (W): HA 4.231 4.231 4.215 0.016 RESID 543 (W): C 178.256 178.256 178.359 -0.103 RESID 543 (W): CA 60.959 60.959 61.200 -0.241 RESID 543 (W): CB 28.593 28.593 29.806 -1.213 RESID 543 (W): H 8.200 8.200 8.142 0.058 RESID 544 (R): N 118.044 118.044 119.526 -1.482 RESID 544 (R): HA 3.199 3.199 3.827 -0.628 RESID 544 (R): C 176.093 176.093 178.123 -2.030 RESID 544 (R): CA 57.149 57.149 58.533 -1.384 RESID 544 (R): CB 29.942 29.942 29.615 0.327 RESID 544 (R): H 8.194 8.194 8.305 -0.111 RESID 545 (H): N 109.049 109.049 114.970 -5.921 RESID 545 (H): HA 3.781 3.781 4.242 -0.461 RESID 545 (H): C 173.247 173.247 175.104 -1.857 RESID 545 (H): CA 58.848 58.848 56.352 2.496 RESID 545 (H): CB 25.314 25.314 29.116 -3.802 RESID 545 (H): H 7.410 7.410 7.740 -0.330 RESID 546 (S): N 112.353 112.353 114.644 -2.291 RESID 546 (S): HA 4.336 4.336 4.026 0.310 RESID 546 (S): C 174.714 174.714 174.099 0.615 RESID 546 (S): CA 59.042 59.042 59.106 -0.064 RESID 546 (S): CB 63.464 63.464 62.975 0.489 RESID 546 (S): H 6.948 6.948 7.107 -0.159 RESID 547 (M): N 121.366 121.366 120.441 0.925 RESID 547 (M): HA 4.188 4.188 4.092 0.096 RESID 547 (M): C 175.421 175.421 176.105 -0.684 RESID 547 (M): CA 55.504 55.504 54.306 1.198 RESID 547 (M): CB 33.318 33.318 31.707 1.611 RESID 547 (M): H 6.821 6.821 7.143 -0.322 RESID 548 (E): N 122.898 122.898 123.968 -1.070 RESID 548 (E): HA 3.807 3.807 4.057 -0.250 RESID 548 (E): C 176.918 176.918 177.291 -0.373 RESID 548 (E): CA 58.746 58.746 58.180 0.566 RESID 548 (E): CB 29.505 29.505 29.813 -0.308 RESID 548 (E): H 8.515 8.515 8.511 0.004 RESID 549 (G): N 112.898 112.898 110.105 2.793 RESID 549 (G): C 174.645 174.645 174.845 -0.200 RESID 549 (G): CA 45.411 45.411 45.129 0.282 RESID 549 (G): H 8.950 8.950 8.802 0.148 RESID 550 (L): N 118.164 118.164 119.111 -0.947 RESID 550 (L): HA 3.928 3.928 4.431 -0.503 RESID 550 (L): C 177.030 177.030 177.349 -0.319 RESID 550 (L): CA 54.291 54.291 53.867 0.424 RESID 550 (L): CB 42.968 42.968 41.553 1.415 RESID 550 (L): H 7.702 7.702 7.332 0.370 RESID 551 (R): N 115.914 115.914 119.548 -3.634 RESID 551 (R): HA 4.405 4.405 4.098 0.307 RESID 551 (R): C 177.206 177.206 177.127 0.079 RESID 551 (R): CA 58.406 58.406 57.641 0.765 RESID 551 (R): CB 30.360 30.360 29.007 1.353 RESID 551 (R): H 7.299 7.299 8.325 -1.026 RESID 552 (H): N 113.766 113.766 113.294 0.472 RESID 552 (H): HA 4.692 4.692 4.639 0.053 RESID 552 (H): C 175.959 175.959 174.928 1.031 RESID 552 (H): CA 56.223 56.223 55.702 0.521 RESID 552 (H): CB 30.228 30.228 29.542 0.686 RESID 552 (H): H 8.480 8.480 8.106 0.374 RESID 553 (H): N 122.502 122.502 121.597 0.905 RESID 553 (H): HA 4.459 4.459 4.409 0.050 RESID 553 (H): C 174.820 174.820 174.386 0.434 RESID 553 (H): CA 55.553 55.553 56.352 -0.799 RESID 553 (H): CB 31.320 31.320 30.310 1.010 RESID 553 (H): H 6.954 6.954 7.349 -0.395 RESID 554 (S): N 117.586 117.586 117.443 0.143 RESID 554 (S): HA 5.128 5.128 4.846 0.282 RESID 554 (S): CA 55.199 55.199 55.540 -0.341 RESID 554 (S): CB 64.833 64.833 66.102 -1.269 RESID 554 (S): H 8.668 8.668 8.302 0.366 RESID 555 (P): HA 4.296 4.296 4.804 -0.508 RESID 555 (P): C 176.447 176.447 176.327 0.120 RESID 555 (P): CA 63.029 63.029 62.282 0.747 RESID 555 (P): CB 31.779 31.779 32.176 -0.397 RESID 556 (L): N 123.469 123.469 125.348 -1.879 RESID 556 (L): HA 4.788 4.788 4.471 0.317 RESID 556 (L): C 176.176 176.176 177.407 -1.231 RESID 556 (L): CA 54.247 54.247 54.713 -0.466 RESID 556 (L): CB 44.237 44.237 43.115 1.121 RESID 556 (L): H 8.802 8.802 8.141 0.661 RESID 557 (M): N 122.362 122.362 122.164 0.198 RESID 557 (M): HA 4.983 4.983 4.611 0.372 RESID 557 (M): C 175.983 175.983 175.631 0.352 RESID 557 (M): CA 54.641 54.641 55.452 -0.811 RESID 557 (M): CB 34.181 34.181 32.299 1.882 RESID 557 (M): H 8.624 8.624 8.504 0.120 RESID 558 (R): N 123.450 123.450 125.391 -1.941 RESID 558 (R): HA 4.302 4.302 4.661 -0.359 RESID 558 (R): CA 56.545 56.545 55.839 0.706 RESID 558 (R): CB 31.139 31.139 32.326 -1.187 RESID 558 (R): H 8.901 8.901 8.638 0.263 RESID 559 (N): HA 4.642 4.642 4.768 -0.126 RESID 559 (N): CA 53.286 53.286 52.815 0.471 RESID 559 (N): CB 38.877 38.877 40.540 -1.663 RESID 560 (Q): N 121.173 121.173 122.193 -1.020 RESID 560 (Q): HA 4.308 4.308 4.515 -0.207 RESID 560 (Q): C 175.883 175.883 175.900 -0.017 RESID 560 (Q): CA 56.023 56.023 55.649 0.374 RESID 560 (Q): CB 29.702 29.702 29.586 0.116 RESID 560 (Q): H 8.284 8.284 8.583 -0.299 RESID 561 (K): N 122.223 122.223 124.786 -2.563 RESID 561 (K): HA 4.267 4.267 4.311 -0.044 RESID 561 (K): C 176.349 176.349 177.207 -0.858 RESID 561 (K): CA 56.659 56.659 56.403 0.256 RESID 561 (K): CB 32.966 32.966 32.751 0.215 RESID 561 (K): H 8.350 8.350 8.654 -0.304 RESID 562 (N): N 119.683 119.683 118.697 0.986 RESID 562 (N): HA 4.681 4.681 4.701 -0.020 RESID 562 (N): C 175.298 175.298 176.080 -0.782 RESID 562 (N): CA 53.375 53.375 53.059 0.316 RESID 562 (N): CB 38.920 38.920 39.371 -0.452 RESID 562 (N): H 8.440 8.440 8.187 0.253 RESID 563 (R): N 121.405 121.405 118.200 3.205 RESID 563 (R): HA 4.315 4.315 4.208 0.107 RESID 563 (R): C 176.088 176.088 175.520 0.568 RESID 563 (R): CA 56.489 56.489 57.484 -0.995 RESID 563 (R): CB 30.775 30.775 30.105 0.670 RESID 563 (R): H 8.333 8.333 8.585 -0.252 RESID 564 (D): N 121.203 121.203 114.731 6.472 RESID 564 (D): HA 4.667 4.667 4.654 0.013 RESID 564 (D): C 176.148 176.148 174.323 1.825 RESID 564 (D): CA 54.597 54.597 52.749 1.848 RESID 564 (D): CB 41.249 41.249 43.318 -2.069 RESID 564 (D): H 8.387 8.387 7.650 0.737 RESID 565 (S): N 116.058 116.058 114.904 1.154 RESID 565 (S): HA 4.528 4.528 4.703 -0.175 RESID 565 (S): C 173.755 173.755 174.209 -0.454 RESID 565 (S): CA 58.266 58.266 57.780 0.486 RESID 565 (S): CB 64.077 64.077 64.850 -0.773 RESID 565 (S): H 8.186 8.186 8.437 -0.251 N HA C CA CB H RESID 504 (V): 1.015 -0.258 2.058 0.851 -1.655 -0.654 RESID 505 (Q): -1.633 -0.271 -0.464 0.068 -0.723 0.117 RESID 506 (I): 5.061 0.621 0.031 -2.657 1.508 -0.462 RESID 507 (D): 2.996 0.097 ----- -0.569 -0.156 0.499 RESID 508 (P): ----- -0.139 0.350 0.536 -0.308 ----- RESID 509 (Y): -1.212 -0.090 0.698 -0.779 -0.761 0.043 RESID 510 (L): 4.466 0.035 1.080 0.153 -0.192 0.569 RESID 511 (E): 0.731 0.239 ----- -0.740 1.329 0.760 RESID 512 (D): -0.082 0.003 0.181 -0.737 -0.365 0.003 RESID 513 (S): -2.737 0.008 1.050 0.730 0.546 0.633 RESID 514 (L): -2.311 -0.014 0.094 0.271 0.188 0.098 RESID 515 (C): -5.262 -0.808 1.621 1.344 5.039 0.125 RESID 516 (H): 1.787 0.161 0.279 -0.299 1.775 0.508 RESID 517 (I): 4.183 0.231 0.068 -0.561 -2.277 1.428 RESID 518 (C): 3.227 0.387 1.057 0.688 2.848 0.383 RESID 519 (S): 0.855 0.207 -0.069 0.974 1.194 -0.658 RESID 520 (S): -1.151 0.481 -0.826 -0.659 1.533 0.417 RESID 521 (Q): 1.613 0.201 ----- -0.770 2.029 -0.353 RESID 522 (P): ----- -0.330 -1.926 1.140 0.134 ----- RESID 523 (G): -0.169 ----- ----- 3.176 ----- 0.612 RESID 524 (P): ----- 0.218 -0.337 -0.479 0.777 ----- RESID 525 (F): -2.342 0.426 -0.178 -1.280 -0.418 0.688 RESID 526 (F): 1.564 -0.466 1.120 0.349 -0.637 0.771 RESID 527 (C): 0.379 -0.045 -0.271 1.968 1.872 -0.769 RESID 528 (R): -0.239 -0.206 -0.809 -0.725 0.861 0.207 RESID 529 (D): 2.339 -0.257 0.476 1.706 1.415 0.721 RESID 530 (Q): 3.137 -0.145 1.247 1.278 0.680 0.098 RESID 531 (V): -4.465 0.407 -0.733 -1.640 -0.874 -0.015 RESID 532 (C): 4.555 -0.222 -1.770 0.094 2.841 0.436 RESID 533 (F): 10.150 -0.113 1.056 0.567 1.153 -0.287 RESID 534 (K): -1.927 -0.078 -1.791 0.171 1.579 -1.009 RESID 535 (Y): 0.268 -0.535 -0.226 3.331 0.307 -0.591 RESID 536 (F): 1.179 1.317 1.697 -0.114 1.227 0.598 RESID 537 (C): -1.602 0.662 -0.701 -1.881 3.120 0.622 RESID 538 (R): -2.006 -0.375 0.062 0.328 0.200 0.302 RESID 539 (S): 1.227 0.103 2.294 0.935 -0.047 -0.108 RESID 540 (C): 4.925 -0.108 1.483 2.991 4.382 1.211 RESID 541 (W): -1.091 -0.852 1.884 1.642 -1.211 0.514 RESID 542 (H): -0.933 0.015 0.214 -0.904 0.577 0.029 RESID 543 (W): 1.649 0.016 -0.103 -0.241 -1.213 0.058 RESID 544 (R): -1.482 -0.628 -2.030 -1.384 0.327 -0.111 RESID 545 (H): -5.921 -0.461 -1.857 2.496 -3.802 -0.330 RESID 546 (S): -2.291 0.310 0.615 -0.064 0.489 -0.159 RESID 547 (M): 0.925 0.096 -0.684 1.198 1.611 -0.322 RESID 548 (E): -1.070 -0.250 -0.373 0.566 -0.308 0.004 RESID 549 (G): 2.793 ----- -0.200 0.282 ----- 0.148 RESID 550 (L): -0.947 -0.503 -0.319 0.424 1.415 0.370 RESID 551 (R): -3.634 0.307 0.079 0.765 1.353 -1.026 RESID 552 (H): 0.472 0.053 1.031 0.521 0.686 0.374 RESID 553 (H): 0.905 0.050 0.434 -0.799 1.010 -0.395 RESID 554 (S): 0.143 0.282 ----- -0.341 -1.269 0.366 RESID 555 (P): ----- -0.508 0.120 0.747 -0.397 ----- RESID 556 (L): -1.879 0.317 -1.231 -0.466 1.121 0.661 RESID 557 (M): 0.198 0.372 0.352 -0.811 1.882 0.120 RESID 558 (R): -1.941 -0.359 ----- 0.706 -1.187 0.263 RESID 559 (N): ----- -0.126 ----- 0.471 -1.663 ----- RESID 560 (Q): -1.020 -0.207 -0.017 0.374 0.116 -0.299 RESID 561 (K): -2.563 -0.044 -0.858 0.256 0.215 -0.304 RESID 562 (N): 0.986 -0.020 -0.782 0.316 -0.452 0.253 RESID 563 (R): 3.205 0.107 0.568 -0.995 0.670 -0.252 RESID 564 (D): 6.472 0.013 1.825 1.848 -2.069 0.737 RESID 565 (S): 1.154 -0.175 -0.454 0.486 -0.773 -0.251 DATA CS_STAT_INFO N RMS: 2.911 ppm Count: 57 Average Difference: -0.397 +/- 2.909 ppm DATA CS_STAT_INFO HA RMS: 0.427 ppm Count: 65 Average Difference: 0.032 +/- 0.429 ppm DATA CS_STAT_INFO C RMS: 1.038 ppm Count: 56 Average Difference: -0.132 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 1.181 ppm Count: 63 Average Difference: -0.273 +/- 1.158 ppm DATA CS_STAT_INFO CB RMS: 1.592 ppm Count: 61 Average Difference: -0.420 +/- 1.548 ppm DATA CS_STAT_INFO HN RMS: 0.523 ppm Count: 57 Average Difference: -0.130 +/- 0.511 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.701 -0.168 RESID 503 (P): C 176.777 176.777 176.485 0.292 RESID 503 (P): CA 62.962 62.962 62.393 0.569 RESID 503 (P): CB 32.403 32.403 32.699 -0.296 RESID 504 (V): N 120.734 120.734 118.007 2.727 RESID 504 (V): HA 4.102 4.102 4.280 -0.178 RESID 504 (V): C 175.887 175.887 174.818 1.069 RESID 504 (V): CA 62.483 62.483 62.677 -0.194 RESID 504 (V): CB 32.864 32.864 32.392 0.472 RESID 504 (V): H 8.290 8.290 8.066 0.224 RESID 505 (Q): N 125.069 125.069 123.789 1.280 RESID 505 (Q): HA 4.430 4.430 4.743 -0.313 RESID 505 (Q): C 175.207 175.207 175.498 -0.291 RESID 505 (Q): CA 55.476 55.476 54.999 0.477 RESID 505 (Q): CB 29.918 29.918 31.859 -1.941 RESID 505 (Q): H 8.450 8.450 8.854 -0.404 RESID 506 (I): N 123.121 123.121 117.031 6.090 RESID 506 (I): HA 4.303 4.303 4.344 -0.041 RESID 506 (I): C 175.607 175.607 175.462 0.145 RESID 506 (I): CA 60.346 60.346 62.700 -2.354 RESID 506 (I): CB 39.046 39.046 38.543 0.503 RESID 506 (I): H 8.259 8.259 8.526 -0.267 RESID 507 (D): N 126.258 126.258 120.966 5.292 RESID 507 (D): HA 4.909 4.909 4.944 -0.035 RESID 507 (D): CA 51.929 51.929 52.366 -0.437 RESID 507 (D): CB 41.712 41.712 42.938 -1.226 RESID 507 (D): H 8.419 8.419 8.098 0.321 RESID 508 (P): HA 4.304 4.304 4.558 -0.254 RESID 508 (P): C 176.539 176.539 176.475 0.064 RESID 508 (P): CA 63.271 63.271 62.611 0.660 RESID 508 (P): CB 32.117 32.117 33.194 -1.077 RESID 509 (Y): N 119.278 119.278 118.376 0.902 RESID 509 (Y): HA 4.486 4.486 4.495 -0.009 RESID 509 (Y): C 175.814 175.814 175.551 0.263 RESID 509 (Y): CA 57.945 57.945 57.947 -0.002 RESID 509 (Y): CB 37.723 37.723 38.142 -0.419 RESID 509 (Y): H 8.218 8.218 8.236 -0.018 RESID 510 (L): N 122.827 122.827 122.161 0.666 RESID 510 (L): HA 4.254 4.254 4.162 0.092 RESID 510 (L): C 176.689 176.689 176.707 -0.018 RESID 510 (L): CA 54.934 54.934 54.793 0.141 RESID 510 (L): CB 42.647 42.647 42.221 0.426 RESID 510 (L): H 7.655 7.655 7.103 0.552 RESID 511 (E): N 120.110 120.110 120.855 -0.745 RESID 511 (E): HA 4.234 4.234 4.574 -0.340 RESID 511 (E): CA 55.912 55.912 55.082 0.830 RESID 511 (E): CB 31.398 31.398 33.217 -1.819 RESID 511 (E): H 8.223 8.223 8.314 -0.091 RESID 512 (D): N 120.430 120.430 120.626 -0.196 RESID 512 (D): HA 4.439 4.439 4.422 0.017 RESID 512 (D): C 175.742 175.742 175.295 0.447 RESID 512 (D): CA 54.405 54.405 53.662 0.743 RESID 512 (D): CB 40.977 40.977 38.953 2.025 RESID 512 (D): H 8.258 8.258 8.584 -0.326 RESID 513 (S): N 116.712 116.712 116.377 0.335 RESID 513 (S): HA 4.282 4.282 4.443 -0.161 RESID 513 (S): C 174.628 174.628 174.335 0.293 RESID 513 (S): CA 57.783 57.783 59.152 -1.369 RESID 513 (S): CB 64.481 64.481 64.383 0.098 RESID 513 (S): H 8.004 8.004 8.160 -0.156 RESID 514 (L): N 124.291 124.291 126.462 -2.171 RESID 514 (L): HA 4.360 4.360 4.265 0.095 RESID 514 (L): C 176.422 176.422 175.795 0.627 RESID 514 (L): CA 54.896 54.896 54.990 -0.094 RESID 514 (L): CB 43.711 43.711 43.343 0.367 RESID 514 (L): H 8.248 8.248 8.162 0.086 RESID 515 (C): N 121.802 121.802 125.729 -3.927 RESID 515 (C): HA 3.818 3.818 4.539 -0.721 RESID 515 (C): C 177.418 177.418 176.335 1.083 RESID 515 (C): CA 60.542 60.542 58.906 1.636 RESID 515 (C): CB 31.859 31.859 27.284 4.575 RESID 515 (C): H 8.418 8.418 8.347 0.071 RESID 516 (H): N 129.671 129.671 129.175 0.496 RESID 516 (H): HA 4.497 4.497 4.366 0.131 RESID 516 (H): C 175.845 175.845 175.702 0.143 RESID 516 (H): CA 58.672 58.672 59.114 -0.442 RESID 516 (H): CB 31.910 31.910 30.115 1.795 RESID 516 (H): H 9.149 9.149 9.084 0.065 RESID 517 (I): N 121.766 121.766 119.783 1.983 RESID 517 (I): HA 4.170 4.170 3.815 0.355 RESID 517 (I): C 177.448 177.448 177.365 0.083 RESID 517 (I): CA 61.900 61.900 62.868 -0.968 RESID 517 (I): CB 35.256 35.256 37.364 -2.108 RESID 517 (I): H 9.347 9.347 8.558 0.789 RESID 518 (C): N 118.774 118.774 113.927 4.847 RESID 518 (C): HA 4.772 4.772 4.559 0.213 RESID 518 (C): C 176.883 176.883 175.473 1.410 RESID 518 (C): CA 59.309 59.309 57.903 1.406 RESID 518 (C): CB 31.994 31.994 29.348 2.646 RESID 518 (C): H 8.564 8.564 8.167 0.397 RESID 519 (S): N 116.362 116.362 115.790 0.572 RESID 519 (S): HA 4.403 4.403 4.144 0.259 RESID 519 (S): C 174.258 174.258 174.285 -0.027 RESID 519 (S): CA 60.236 60.236 59.295 0.940 RESID 519 (S): CB 62.727 62.727 61.479 1.248 RESID 519 (S): H 7.619 7.619 8.241 -0.622 RESID 520 (S): N 113.506 113.506 115.746 -2.240 RESID 520 (S): HA 4.832 4.832 4.352 0.480 RESID 520 (S): C 172.953 172.953 173.767 -0.814 RESID 520 (S): CA 58.849 58.849 59.772 -0.923 RESID 520 (S): CB 65.701 65.701 63.949 1.752 RESID 520 (S): H 8.328 8.328 7.869 0.459 RESID 521 (Q): N 118.652 118.652 117.089 1.563 RESID 521 (Q): HA 4.932 4.932 4.706 0.226 RESID 521 (Q): CA 52.845 52.845 53.552 -0.707 RESID 521 (Q): CB 30.606 30.606 28.538 2.068 RESID 521 (Q): H 7.416 7.416 7.720 -0.304 RESID 522 (P): HA 4.415 4.415 4.516 -0.101 RESID 522 (P): C 175.086 175.086 176.598 -1.512 RESID 522 (P): CA 63.782 63.782 63.345 0.437 RESID 522 (P): CB 32.536 32.536 31.774 0.762 RESID 523 (G): N 110.217 110.217 110.217 0.000 RESID 523 (G): CA 46.095 46.095 42.672 3.423 RESID 523 (G): H 8.909 8.909 8.243 0.666 RESID 524 (P): HA 4.457 4.457 4.276 0.181 RESID 524 (P): C 176.040 176.040 176.274 -0.234 RESID 524 (P): CA 63.115 63.115 63.782 -0.667 RESID 524 (P): CB 32.830 32.830 31.905 0.925 RESID 525 (F): N 116.223 116.223 118.613 -2.390 RESID 525 (F): HA 5.039 5.039 4.749 0.290 RESID 525 (F): C 174.437 174.437 174.663 -0.226 RESID 525 (F): CA 56.080 56.080 56.505 -0.425 RESID 525 (F): CB 39.780 39.780 40.182 -0.402 RESID 525 (F): H 8.148 8.148 7.350 0.798 RESID 526 (F): N 125.861 125.861 124.496 1.365 RESID 526 (F): HA 5.102 5.102 5.229 -0.127 RESID 526 (F): C 175.221 175.221 174.128 1.093 RESID 526 (F): CA 56.865 56.865 56.600 0.265 RESID 526 (F): CB 41.661 41.661 42.281 -0.620 RESID 526 (F): H 9.522 9.522 8.926 0.596 RESID 527 (C): N 128.663 128.663 128.643 0.020 RESID 527 (C): HA 4.931 4.931 5.259 -0.328 RESID 527 (C): C 174.052 174.052 174.620 -0.568 RESID 527 (C): CA 58.267 58.267 56.705 1.562 RESID 527 (C): CB 31.075 31.075 29.261 1.814 RESID 527 (C): H 7.723 7.723 8.558 -0.835 RESID 528 (R): N 125.354 125.354 126.466 -1.112 RESID 528 (R): HA 4.148 4.148 4.825 -0.677 RESID 528 (R): C 175.406 175.406 176.223 -0.817 RESID 528 (R): CA 55.971 55.971 54.642 1.329 RESID 528 (R): CB 31.165 31.165 29.703 1.462 RESID 528 (R): H 8.866 8.866 8.844 0.022 RESID 529 (D): N 124.001 124.001 121.508 2.493 RESID 529 (D): HA 4.203 4.203 4.499 -0.296 RESID 529 (D): C 178.105 178.105 176.949 1.156 RESID 529 (D): CA 56.288 56.288 54.299 1.989 RESID 529 (D): CB 43.574 43.574 42.249 1.325 RESID 529 (D): H 8.198 8.198 7.468 0.730 RESID 530 (Q): N 125.372 125.372 122.560 2.812 RESID 530 (Q): HA 3.894 3.894 4.067 -0.173 RESID 530 (Q): C 177.471 177.471 177.170 0.301 RESID 530 (Q): CA 59.159 59.159 58.007 1.152 RESID 530 (Q): CB 28.731 28.731 28.933 -0.202 RESID 530 (Q): H 8.746 8.746 8.637 0.109 RESID 531 (V): N 113.137 113.137 119.645 -6.508 RESID 531 (V): HA 4.282 4.282 3.754 0.528 RESID 531 (V): C 176.295 176.295 177.325 -1.030 RESID 531 (V): CA 63.324 63.324 65.165 -1.841 RESID 531 (V): CB 31.457 31.457 32.355 -0.898 RESID 531 (V): H 8.659 8.659 8.934 -0.275 RESID 532 (C): N 121.034 121.034 117.349 3.685 RESID 532 (C): HA 4.568 4.568 4.712 -0.144 RESID 532 (C): C 172.994 172.994 175.468 -2.474 RESID 532 (C): CA 60.437 60.437 59.816 0.621 RESID 532 (C): CB 31.856 31.856 28.826 3.030 RESID 532 (C): H 8.023 8.023 7.482 0.541 RESID 533 (F): N 129.389 129.389 120.029 9.360 RESID 533 (F): HA 4.197 4.197 4.047 0.150 RESID 533 (F): C 174.830 174.830 174.058 0.772 RESID 533 (F): CA 59.754 59.754 58.800 0.954 RESID 533 (F): CB 38.260 38.260 37.270 0.990 RESID 533 (F): H 7.928 7.928 8.281 -0.353 RESID 534 (K): N 113.676 113.676 117.504 -3.828 RESID 534 (K): HA 4.466 4.466 4.110 0.356 RESID 534 (K): C 173.055 173.055 173.629 -0.574 RESID 534 (K): CA 54.068 54.068 53.750 0.318 RESID 534 (K): CB 37.800 37.800 36.023 1.777 RESID 534 (K): H 6.430 6.430 7.161 -0.731 RESID 535 (Y): N 117.686 117.686 117.206 0.480 RESID 535 (Y): HA 5.165 5.165 5.574 -0.409 RESID 535 (Y): C 175.888 175.888 175.659 0.229 RESID 535 (Y): CA 58.593 58.593 57.512 1.081 RESID 535 (Y): CB 40.020 40.020 40.285 -0.265 RESID 535 (Y): H 7.145 7.145 8.318 -1.173 RESID 536 (F): N 117.497 117.497 116.479 1.018 RESID 536 (F): HA 6.399 6.399 5.128 1.271 RESID 536 (F): C 177.127 177.127 175.682 1.445 RESID 536 (F): CA 57.056 57.056 56.953 0.103 RESID 536 (F): CB 45.217 45.217 43.773 1.444 RESID 536 (F): H 9.608 9.608 8.914 0.694 RESID 537 (C): N 119.624 119.624 121.111 -1.487 RESID 537 (C): HA 5.499 5.499 4.708 0.791 RESID 537 (C): C 176.128 176.128 176.992 -0.864 RESID 537 (C): CA 58.097 58.097 58.883 -0.785 RESID 537 (C): CB 32.306 32.306 28.437 3.869 RESID 537 (C): H 9.777 9.777 9.279 0.498 RESID 538 (R): N 120.573 120.573 121.794 -1.221 RESID 538 (R): HA 3.791 3.791 4.342 -0.551 RESID 538 (R): C 178.403 178.403 178.671 -0.268 RESID 538 (R): CA 60.937 60.937 60.740 0.197 RESID 538 (R): CB 30.392 30.392 30.050 0.342 RESID 538 (R): H 9.375 9.375 9.009 0.366 RESID 539 (S): N 114.562 114.562 113.982 0.580 RESID 539 (S): HA 4.491 4.491 4.415 0.076 RESID 539 (S): C 178.610 178.610 176.351 2.259 RESID 539 (S): CA 62.159 62.159 61.255 0.904 RESID 539 (S): CB 62.934 62.934 63.150 -0.216 RESID 539 (S): H 8.549 8.549 8.703 -0.154 RESID 540 (C): N 126.990 126.990 122.132 4.858 RESID 540 (C): HA 4.454 4.454 4.574 -0.120 RESID 540 (C): C 178.546 178.546 177.060 1.486 RESID 540 (C): CA 65.024 65.024 61.918 3.106 RESID 540 (C): CB 30.747 30.747 26.456 4.290 RESID 540 (C): H 9.534 9.534 8.351 1.183 RESID 541 (W): N 121.037 121.037 121.902 -0.865 RESID 541 (W): HA 3.319 3.319 4.298 -0.979 RESID 541 (W): C 179.671 179.671 178.547 1.124 RESID 541 (W): CA 62.783 62.783 60.858 1.925 RESID 541 (W): CB 27.747 27.747 29.123 -1.376 RESID 541 (W): H 9.632 9.632 9.113 0.519 RESID 542 (H): N 119.251 119.251 120.880 -1.629 RESID 542 (H): HA 4.330 4.330 4.300 0.030 RESID 542 (H): C 177.291 177.291 177.013 0.278 RESID 542 (H): CA 59.909 59.909 60.657 -0.748 RESID 542 (H): CB 30.594 30.594 30.248 0.346 RESID 542 (H): H 8.073 8.073 7.977 0.096 RESID 543 (W): N 121.212 121.212 120.711 0.501 RESID 543 (W): HA 4.231 4.231 4.206 0.025 RESID 543 (W): C 178.256 178.256 178.016 0.240 RESID 543 (W): CA 60.959 60.959 60.857 0.102 RESID 543 (W): CB 28.593 28.593 29.607 -1.014 RESID 543 (W): H 8.200 8.200 8.327 -0.127 RESID 544 (R): N 118.044 118.044 118.465 -0.421 RESID 544 (R): HA 3.199 3.199 3.737 -0.538 RESID 544 (R): C 176.093 176.093 178.056 -1.963 RESID 544 (R): CA 57.149 57.149 57.994 -0.845 RESID 544 (R): CB 29.942 29.942 29.203 0.738 RESID 544 (R): H 8.194 8.194 8.012 0.182 RESID 545 (H): N 109.049 109.049 114.860 -5.811 RESID 545 (H): HA 3.781 3.781 4.262 -0.481 RESID 545 (H): C 173.247 173.247 175.221 -1.974 RESID 545 (H): CA 58.848 58.848 56.428 2.420 RESID 545 (H): CB 25.314 25.314 29.184 -3.870 RESID 545 (H): H 7.410 7.410 7.589 -0.179 RESID 546 (S): N 112.353 112.353 114.373 -2.020 RESID 546 (S): HA 4.336 4.336 4.010 0.326 RESID 546 (S): C 174.714 174.714 174.656 0.058 RESID 546 (S): CA 59.042 59.042 59.049 -0.007 RESID 546 (S): CB 63.464 63.464 62.849 0.615 RESID 546 (S): H 6.948 6.948 7.060 -0.112 RESID 547 (M): N 121.366 121.366 122.018 -0.652 RESID 547 (M): HA 4.188 4.188 4.157 0.031 RESID 547 (M): C 175.421 175.421 175.004 0.417 RESID 547 (M): CA 55.504 55.504 55.909 -0.405 RESID 547 (M): CB 33.318 33.318 33.318 0.000 RESID 547 (M): H 6.821 6.821 6.925 -0.104 RESID 548 (E): N 122.898 122.898 125.934 -3.036 RESID 548 (E): HA 3.807 3.807 4.036 -0.229 RESID 548 (E): C 176.918 176.918 177.308 -0.390 RESID 548 (E): CA 58.746 58.746 58.344 0.402 RESID 548 (E): CB 29.505 29.505 29.494 0.011 RESID 548 (E): H 8.515 8.515 8.440 0.075 RESID 549 (G): N 112.898 112.898 110.299 2.599 RESID 549 (G): C 174.645 174.645 174.745 -0.100 RESID 549 (G): CA 45.411 45.411 45.115 0.295 RESID 549 (G): H 8.950 8.950 8.770 0.180 RESID 550 (L): N 118.164 118.164 119.303 -1.139 RESID 550 (L): HA 3.928 3.928 4.259 -0.331 RESID 550 (L): C 177.030 177.030 177.600 -0.570 RESID 550 (L): CA 54.291 54.291 53.894 0.397 RESID 550 (L): CB 42.968 42.968 41.538 1.430 RESID 550 (L): H 7.702 7.702 7.417 0.285 RESID 551 (R): N 115.914 115.914 118.559 -2.645 RESID 551 (R): HA 4.405 4.405 4.067 0.338 RESID 551 (R): C 177.206 177.206 176.584 0.622 RESID 551 (R): CA 58.406 58.406 57.848 0.558 RESID 551 (R): CB 30.360 30.360 29.683 0.677 RESID 551 (R): H 7.299 7.299 8.292 -0.993 RESID 552 (H): N 113.766 113.766 114.733 -0.967 RESID 552 (H): HA 4.692 4.692 4.693 -0.001 RESID 552 (H): C 175.959 175.959 175.393 0.566 RESID 552 (H): CA 56.223 56.223 55.732 0.491 RESID 552 (H): CB 30.228 30.228 29.535 0.693 RESID 552 (H): H 8.480 8.480 8.083 0.397 RESID 553 (H): N 122.502 122.502 120.220 2.282 RESID 553 (H): HA 4.459 4.459 4.361 0.098 RESID 553 (H): C 174.820 174.820 174.865 -0.045 RESID 553 (H): CA 55.553 55.553 56.434 -0.881 RESID 553 (H): CB 31.320 31.320 30.517 0.803 RESID 553 (H): H 6.954 6.954 7.326 -0.372 RESID 554 (S): N 117.586 117.586 115.850 1.736 RESID 554 (S): HA 5.128 5.128 4.958 0.170 RESID 554 (S): CA 55.199 55.199 55.675 -0.476 RESID 554 (S): CB 64.833 64.833 64.964 -0.131 RESID 554 (S): H 8.668 8.668 8.538 0.130 RESID 555 (P): HA 4.296 4.296 4.687 -0.391 RESID 555 (P): C 176.447 176.447 176.616 -0.169 RESID 555 (P): CA 63.029 63.029 61.959 1.070 RESID 555 (P): CB 31.779 31.779 31.771 0.008 RESID 556 (L): N 123.469 123.469 124.363 -0.894 RESID 556 (L): HA 4.788 4.788 4.468 0.320 RESID 556 (L): C 176.176 176.176 177.976 -1.800 RESID 556 (L): CA 54.247 54.247 54.738 -0.491 RESID 556 (L): CB 44.237 44.237 42.753 1.484 RESID 556 (L): H 8.802 8.802 8.588 0.214 RESID 557 (M): N 122.362 122.362 120.798 1.564 RESID 557 (M): HA 4.983 4.983 4.625 0.358 RESID 557 (M): C 175.983 175.983 176.722 -0.739 RESID 557 (M): CA 54.641 54.641 54.871 -0.230 RESID 557 (M): CB 34.181 34.181 32.458 1.723 RESID 557 (M): H 8.624 8.624 8.344 0.280 RESID 558 (R): N 123.450 123.450 122.394 1.056 RESID 558 (R): HA 4.302 4.302 4.242 0.060 RESID 558 (R): CA 56.545 56.545 56.155 0.390 RESID 558 (R): CB 31.139 31.139 31.010 0.129 RESID 558 (R): H 8.901 8.901 8.413 0.488 RESID 559 (N): HA 4.642 4.642 4.569 0.073 RESID 559 (N): CA 53.286 53.286 54.519 -1.233 RESID 559 (N): CB 38.877 38.877 38.731 0.145 RESID 560 (Q): N 121.173 121.173 118.573 2.600 RESID 560 (Q): HA 4.308 4.308 4.383 -0.075 RESID 560 (Q): C 175.883 175.883 174.207 1.676 RESID 560 (Q): CA 56.023 56.023 55.509 0.514 RESID 560 (Q): CB 29.702 29.702 30.515 -0.813 RESID 560 (Q): H 8.284 8.284 7.695 0.589 RESID 561 (K): N 122.223 122.223 123.852 -1.629 RESID 561 (K): HA 4.267 4.267 4.490 -0.223 RESID 561 (K): C 176.349 176.349 176.451 -0.102 RESID 561 (K): CA 56.659 56.659 55.876 0.783 RESID 561 (K): CB 32.966 32.966 33.220 -0.254 RESID 561 (K): H 8.350 8.350 8.285 0.065 RESID 562 (N): N 119.683 119.683 120.124 -0.441 RESID 562 (N): HA 4.681 4.681 4.653 0.028 RESID 562 (N): C 175.298 175.298 175.411 -0.113 RESID 562 (N): CA 53.375 53.375 53.159 0.216 RESID 562 (N): CB 38.920 38.920 39.049 -0.129 RESID 562 (N): H 8.440 8.440 8.444 -0.004 RESID 563 (R): N 121.405 121.405 120.278 1.127 RESID 563 (R): HA 4.315 4.315 4.304 0.011 RESID 563 (R): C 176.088 176.088 176.365 -0.277 RESID 563 (R): CA 56.489 56.489 56.062 0.427 RESID 563 (R): CB 30.775 30.775 30.602 0.173 RESID 563 (R): H 8.333 8.333 8.480 -0.147 RESID 564 (D): N 121.203 121.203 120.375 0.828 RESID 564 (D): HA 4.667 4.667 4.561 0.106 RESID 564 (D): C 176.148 176.148 176.335 -0.187 RESID 564 (D): CA 54.597 54.597 55.335 -0.738 RESID 564 (D): CB 41.249 41.249 41.243 0.006 RESID 564 (D): H 8.387 8.387 8.516 -0.129 RESID 565 (S): N 116.058 116.058 113.774 2.284 RESID 565 (S): HA 4.528 4.528 4.643 -0.115 RESID 565 (S): C 173.755 173.755 172.816 0.939 RESID 565 (S): CA 58.266 58.266 57.610 0.656 RESID 565 (S): CB 64.077 64.077 63.874 0.203 RESID 565 (S): H 8.186 8.186 7.714 0.472 N HA C CA CB H RESID 504 (V): 2.727 -0.178 1.069 -0.194 0.472 0.224 RESID 505 (Q): 1.280 -0.313 -0.291 0.477 -1.941 -0.404 RESID 506 (I): 6.090 -0.041 0.145 -2.354 0.503 -0.267 RESID 507 (D): 5.292 -0.035 ----- -0.437 -1.226 0.321 RESID 508 (P): ----- -0.254 0.064 0.660 -1.077 ----- RESID 509 (Y): 0.902 -0.009 0.263 -0.002 -0.419 -0.018 RESID 510 (L): 0.666 0.092 -0.018 0.141 0.426 0.552 RESID 511 (E): -0.745 -0.340 ----- 0.830 -1.819 -0.091 RESID 512 (D): -0.196 0.017 0.447 0.743 2.025 -0.326 RESID 513 (S): 0.335 -0.161 0.293 -1.369 0.098 -0.156 RESID 514 (L): -2.171 0.095 0.627 -0.094 0.367 0.086 RESID 515 (C): -3.927 -0.721 1.083 1.636 4.575 0.071 RESID 516 (H): 0.496 0.131 0.143 -0.442 1.795 0.065 RESID 517 (I): 1.983 0.355 0.083 -0.968 -2.108 0.789 RESID 518 (C): 4.847 0.213 1.410 1.406 2.646 0.397 RESID 519 (S): 0.572 0.259 -0.027 0.940 1.248 -0.622 RESID 520 (S): -2.240 0.480 -0.814 -0.923 1.752 0.459 RESID 521 (Q): 1.563 0.226 ----- -0.707 2.068 -0.304 RESID 522 (P): ----- -0.101 -1.512 0.437 0.762 ----- RESID 523 (G): 0.000 ----- ----- 3.423 ----- 0.666 RESID 524 (P): ----- 0.181 -0.234 -0.667 0.925 ----- RESID 525 (F): -2.390 0.290 -0.226 -0.425 -0.402 0.798 RESID 526 (F): 1.365 -0.127 1.093 0.265 -0.620 0.596 RESID 527 (C): 0.020 -0.328 -0.568 1.562 1.814 -0.835 RESID 528 (R): -1.112 -0.677 -0.817 1.329 1.462 0.022 RESID 529 (D): 2.493 -0.296 1.156 1.989 1.325 0.730 RESID 530 (Q): 2.812 -0.173 0.301 1.152 -0.202 0.109 RESID 531 (V): -6.508 0.528 -1.030 -1.841 -0.898 -0.275 RESID 532 (C): 3.685 -0.144 -2.474 0.621 3.030 0.541 RESID 533 (F): 9.360 0.150 0.772 0.954 0.990 -0.353 RESID 534 (K): -3.828 0.356 -0.574 0.318 1.777 -0.731 RESID 535 (Y): 0.480 -0.409 0.229 1.081 -0.265 -1.173 RESID 536 (F): 1.018 1.271 1.445 0.103 1.444 0.694 RESID 537 (C): -1.487 0.791 -0.864 -0.785 3.869 0.498 RESID 538 (R): -1.221 -0.551 -0.268 0.197 0.342 0.366 RESID 539 (S): 0.580 0.076 2.259 0.904 -0.216 -0.154 RESID 540 (C): 4.858 -0.120 1.486 3.106 4.290 1.183 RESID 541 (W): -0.865 -0.979 1.124 1.925 -1.376 0.519 RESID 542 (H): -1.629 0.030 0.278 -0.748 0.346 0.096 RESID 543 (W): 0.501 0.025 0.240 0.102 -1.014 -0.127 RESID 544 (R): -0.421 -0.538 -1.963 -0.845 0.738 0.182 RESID 545 (H): -5.811 -0.481 -1.974 2.420 -3.870 -0.179 RESID 546 (S): -2.020 0.326 0.058 -0.007 0.615 -0.112 RESID 547 (M): -0.652 0.031 0.417 -0.405 0.000 -0.104 RESID 548 (E): -3.036 -0.229 -0.390 0.402 0.011 0.075 RESID 549 (G): 2.599 ----- -0.100 0.295 ----- 0.180 RESID 550 (L): -1.139 -0.331 -0.570 0.397 1.430 0.285 RESID 551 (R): -2.645 0.338 0.622 0.558 0.677 -0.993 RESID 552 (H): -0.967 -0.001 0.566 0.491 0.693 0.397 RESID 553 (H): 2.282 0.098 -0.045 -0.881 0.803 -0.372 RESID 554 (S): 1.736 0.170 ----- -0.476 -0.131 0.130 RESID 555 (P): ----- -0.391 -0.169 1.070 0.008 ----- RESID 556 (L): -0.894 0.320 -1.800 -0.491 1.484 0.214 RESID 557 (M): 1.564 0.358 -0.739 -0.230 1.723 0.280 RESID 558 (R): 1.056 0.060 ----- 0.390 0.129 0.488 RESID 559 (N): ----- 0.073 ----- -1.233 0.145 ----- RESID 560 (Q): 2.600 -0.075 1.676 0.514 -0.813 0.589 RESID 561 (K): -1.629 -0.223 -0.102 0.783 -0.254 0.065 RESID 562 (N): -0.441 0.028 -0.113 0.216 -0.129 -0.004 RESID 563 (R): 1.127 0.011 -0.277 0.427 0.173 -0.147 RESID 564 (D): 0.828 0.106 -0.187 -0.738 0.006 -0.129 RESID 565 (S): 2.284 -0.115 0.939 0.656 0.203 0.472 DATA CS_STAT_INFO N RMS: 2.773 ppm Count: 57 Average Difference: -0.386 +/- 2.771 ppm DATA CS_STAT_INFO HA RMS: 0.405 ppm Count: 65 Average Difference: 0.016 +/- 0.408 ppm DATA CS_STAT_INFO C RMS: 0.930 ppm Count: 56 Average Difference: -0.043 +/- 0.938 ppm DATA CS_STAT_INFO CA RMS: 1.093 ppm Count: 63 Average Difference: -0.289 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 1.553 ppm Count: 61 Average Difference: -0.494 +/- 1.484 ppm DATA CS_STAT_INFO HN RMS: 0.468 ppm Count: 57 Average Difference: -0.092 +/- 0.462 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.630 -0.097 RESID 503 (P): C 176.777 176.777 176.446 0.331 RESID 503 (P): CA 62.962 62.962 62.180 0.782 RESID 503 (P): CB 32.403 32.403 33.422 -1.019 RESID 504 (V): N 120.734 120.734 120.007 0.727 RESID 504 (V): HA 4.102 4.102 4.026 0.076 RESID 504 (V): C 175.887 175.887 175.054 0.833 RESID 504 (V): CA 62.483 62.483 62.498 -0.015 RESID 504 (V): CB 32.864 32.864 32.852 0.012 RESID 504 (V): H 8.290 8.290 8.115 0.175 RESID 505 (Q): N 125.069 125.069 125.979 -0.910 RESID 505 (Q): HA 4.430 4.430 4.648 -0.218 RESID 505 (Q): C 175.207 175.207 174.901 0.306 RESID 505 (Q): CA 55.476 55.476 54.669 0.807 RESID 505 (Q): CB 29.918 29.918 30.066 -0.148 RESID 505 (Q): H 8.450 8.450 8.327 0.123 RESID 506 (I): N 123.121 123.121 121.444 1.677 RESID 506 (I): HA 4.303 4.303 4.249 0.054 RESID 506 (I): C 175.607 175.607 175.490 0.117 RESID 506 (I): CA 60.346 60.346 60.664 -0.318 RESID 506 (I): CB 39.046 39.046 40.423 -1.377 RESID 506 (I): H 8.259 8.259 8.206 0.053 RESID 507 (D): N 126.258 126.258 126.859 -0.601 RESID 507 (D): HA 4.909 4.909 4.776 0.133 RESID 507 (D): CA 51.929 51.929 53.113 -1.184 RESID 507 (D): CB 41.712 41.712 41.555 0.157 RESID 507 (D): H 8.419 8.419 8.474 -0.055 RESID 508 (P): HA 4.304 4.304 4.169 0.135 RESID 508 (P): C 176.539 176.539 177.929 -1.390 RESID 508 (P): CA 63.271 63.271 64.757 -1.486 RESID 508 (P): CB 32.117 32.117 31.576 0.541 RESID 509 (Y): N 119.278 119.278 114.881 4.397 RESID 509 (Y): HA 4.486 4.486 4.301 0.185 RESID 509 (Y): C 175.814 175.814 176.808 -0.994 RESID 509 (Y): CA 57.945 57.945 60.154 -2.208 RESID 509 (Y): CB 37.723 37.723 37.373 0.350 RESID 509 (Y): H 8.218 8.218 7.857 0.361 RESID 510 (L): N 122.827 122.827 115.741 7.086 RESID 510 (L): HA 4.254 4.254 4.485 -0.231 RESID 510 (L): C 176.689 176.689 178.045 -1.356 RESID 510 (L): CA 54.934 54.934 54.751 0.183 RESID 510 (L): CB 42.647 42.647 41.659 0.988 RESID 510 (L): H 7.655 7.655 7.624 0.031 RESID 511 (E): N 120.110 120.110 120.916 -0.806 RESID 511 (E): HA 4.234 4.234 4.342 -0.108 RESID 511 (E): CA 55.912 55.912 58.159 -2.247 RESID 511 (E): CB 31.398 31.398 31.119 0.280 RESID 511 (E): H 8.223 8.223 7.572 0.651 RESID 512 (D): N 120.430 120.430 118.039 2.391 RESID 512 (D): HA 4.439 4.439 4.864 -0.425 RESID 512 (D): C 175.742 175.742 173.787 1.955 RESID 512 (D): CA 54.405 54.405 54.377 0.028 RESID 512 (D): CB 40.977 40.977 41.925 -0.948 RESID 512 (D): H 8.258 8.258 7.699 0.559 RESID 513 (S): N 116.712 116.712 119.865 -3.153 RESID 513 (S): HA 4.282 4.282 4.431 -0.149 RESID 513 (S): C 174.628 174.628 173.676 0.952 RESID 513 (S): CA 57.783 57.783 57.013 0.770 RESID 513 (S): CB 64.481 64.481 63.809 0.672 RESID 513 (S): H 8.004 8.004 7.347 0.657 RESID 514 (L): N 124.291 124.291 126.689 -2.398 RESID 514 (L): HA 4.360 4.360 4.371 -0.011 RESID 514 (L): C 176.422 176.422 175.441 0.981 RESID 514 (L): CA 54.896 54.896 54.800 0.097 RESID 514 (L): CB 43.711 43.711 43.634 0.077 RESID 514 (L): H 8.248 8.248 8.321 -0.073 RESID 515 (C): N 121.802 121.802 126.556 -4.754 RESID 515 (C): HA 3.818 3.818 4.771 -0.953 RESID 515 (C): C 177.418 177.418 176.472 0.946 RESID 515 (C): CA 60.542 60.542 59.545 0.997 RESID 515 (C): CB 31.859 31.859 26.616 5.243 RESID 515 (C): H 8.418 8.418 8.425 -0.007 RESID 516 (H): N 129.671 129.671 128.601 1.070 RESID 516 (H): HA 4.497 4.497 4.373 0.124 RESID 516 (H): C 175.845 175.845 176.196 -0.351 RESID 516 (H): CA 58.672 58.672 59.319 -0.647 RESID 516 (H): CB 31.910 31.910 30.153 1.757 RESID 516 (H): H 9.149 9.149 8.957 0.192 RESID 517 (I): N 121.766 121.766 117.809 3.957 RESID 517 (I): HA 4.170 4.170 3.873 0.297 RESID 517 (I): C 177.448 177.448 177.907 -0.459 RESID 517 (I): CA 61.900 61.900 63.027 -1.127 RESID 517 (I): CB 35.256 35.256 37.047 -1.791 RESID 517 (I): H 9.347 9.347 7.963 1.384 RESID 518 (C): N 118.774 118.774 116.165 2.609 RESID 518 (C): HA 4.772 4.772 4.403 0.369 RESID 518 (C): C 176.883 176.883 175.766 1.117 RESID 518 (C): CA 59.309 59.309 58.861 0.448 RESID 518 (C): CB 31.994 31.994 27.289 4.705 RESID 518 (C): H 8.564 8.564 8.131 0.433 RESID 519 (S): N 116.362 116.362 115.262 1.100 RESID 519 (S): HA 4.403 4.403 4.242 0.161 RESID 519 (S): C 174.258 174.258 174.016 0.242 RESID 519 (S): CA 60.236 60.236 60.057 0.179 RESID 519 (S): CB 62.727 62.727 61.423 1.304 RESID 519 (S): H 7.619 7.619 8.584 -0.965 RESID 520 (S): N 113.506 113.506 114.339 -0.833 RESID 520 (S): HA 4.832 4.832 4.573 0.259 RESID 520 (S): C 172.953 172.953 173.131 -0.178 RESID 520 (S): CA 58.849 58.849 59.054 -0.205 RESID 520 (S): CB 65.701 65.701 64.301 1.400 RESID 520 (S): H 8.328 8.328 8.071 0.257 RESID 521 (Q): N 118.652 118.652 117.739 0.913 RESID 521 (Q): HA 4.932 4.932 4.783 0.149 RESID 521 (Q): CA 52.845 52.845 53.672 -0.827 RESID 521 (Q): CB 30.606 30.606 29.114 1.492 RESID 521 (Q): H 7.416 7.416 7.765 -0.349 RESID 522 (P): HA 4.415 4.415 4.834 -0.419 RESID 522 (P): C 175.086 175.086 176.968 -1.882 RESID 522 (P): CA 63.782 63.782 62.508 1.274 RESID 522 (P): CB 32.536 32.536 32.702 -0.166 RESID 523 (G): N 110.217 110.217 108.447 1.770 RESID 523 (G): CA 46.095 46.095 42.759 3.336 RESID 523 (G): H 8.909 8.909 8.126 0.783 RESID 524 (P): HA 4.457 4.457 4.203 0.254 RESID 524 (P): C 176.040 176.040 176.104 -0.064 RESID 524 (P): CA 63.115 63.115 63.639 -0.524 RESID 524 (P): CB 32.830 32.830 31.839 0.991 RESID 525 (F): N 116.223 116.223 118.511 -2.288 RESID 525 (F): HA 5.039 5.039 4.668 0.371 RESID 525 (F): C 174.437 174.437 174.444 -0.007 RESID 525 (F): CA 56.080 56.080 56.244 -0.164 RESID 525 (F): CB 39.780 39.780 40.297 -0.517 RESID 525 (F): H 8.148 8.148 7.281 0.867 RESID 526 (F): N 125.861 125.861 124.135 1.726 RESID 526 (F): HA 5.102 5.102 5.412 -0.310 RESID 526 (F): C 175.221 175.221 174.099 1.122 RESID 526 (F): CA 56.865 56.865 56.305 0.560 RESID 526 (F): CB 41.661 41.661 42.442 -0.781 RESID 526 (F): H 9.522 9.522 8.748 0.774 RESID 527 (C): N 128.663 128.663 127.917 0.746 RESID 527 (C): HA 4.931 4.931 5.214 -0.283 RESID 527 (C): C 174.052 174.052 174.591 -0.539 RESID 527 (C): CA 58.267 58.267 56.599 1.667 RESID 527 (C): CB 31.075 31.075 29.368 1.707 RESID 527 (C): H 7.723 7.723 8.332 -0.609 RESID 528 (R): N 125.354 125.354 126.057 -0.703 RESID 528 (R): HA 4.148 4.148 4.673 -0.525 RESID 528 (R): C 175.406 175.406 175.757 -0.351 RESID 528 (R): CA 55.971 55.971 54.793 1.178 RESID 528 (R): CB 31.165 31.165 29.789 1.376 RESID 528 (R): H 8.866 8.866 8.487 0.379 RESID 529 (D): N 124.001 124.001 120.517 3.484 RESID 529 (D): HA 4.203 4.203 4.252 -0.049 RESID 529 (D): C 178.105 178.105 176.532 1.573 RESID 529 (D): CA 56.288 56.288 53.505 2.783 RESID 529 (D): CB 43.574 43.574 42.227 1.347 RESID 529 (D): H 8.198 8.198 7.137 1.061 RESID 530 (Q): N 125.372 125.372 121.540 3.832 RESID 530 (Q): HA 3.894 3.894 3.230 0.664 RESID 530 (Q): C 177.471 177.471 176.567 0.904 RESID 530 (Q): CA 59.159 59.159 57.819 1.341 RESID 530 (Q): CB 28.731 28.731 28.159 0.572 RESID 530 (Q): H 8.746 8.746 8.363 0.383 RESID 531 (V): N 113.137 113.137 117.263 -4.126 RESID 531 (V): HA 4.282 4.282 3.774 0.508 RESID 531 (V): C 176.295 176.295 176.222 0.073 RESID 531 (V): CA 63.324 63.324 65.162 -1.838 RESID 531 (V): CB 31.457 31.457 32.022 -0.564 RESID 531 (V): H 8.659 8.659 8.794 -0.135 RESID 532 (C): N 121.034 121.034 116.736 4.298 RESID 532 (C): HA 4.568 4.568 4.665 -0.097 RESID 532 (C): C 172.994 172.994 174.785 -1.791 RESID 532 (C): CA 60.437 60.437 59.300 1.137 RESID 532 (C): CB 31.856 31.856 28.942 2.913 RESID 532 (C): H 8.023 8.023 7.166 0.857 RESID 533 (F): N 129.389 129.389 119.230 10.159 RESID 533 (F): HA 4.197 4.197 4.130 0.067 RESID 533 (F): C 174.830 174.830 174.257 0.573 RESID 533 (F): CA 59.754 59.754 58.216 1.538 RESID 533 (F): CB 38.260 38.260 36.456 1.804 RESID 533 (F): H 7.928 7.928 8.059 -0.131 RESID 534 (K): N 113.676 113.676 116.976 -3.300 RESID 534 (K): HA 4.466 4.466 4.657 -0.191 RESID 534 (K): C 173.055 173.055 174.177 -1.122 RESID 534 (K): CA 54.068 54.068 54.106 -0.038 RESID 534 (K): CB 37.800 37.800 35.764 2.036 RESID 534 (K): H 6.430 6.430 7.388 -0.958 RESID 535 (Y): N 117.686 117.686 120.490 -2.804 RESID 535 (Y): HA 5.165 5.165 5.549 -0.384 RESID 535 (Y): C 175.888 175.888 175.779 0.109 RESID 535 (Y): CA 58.593 58.593 56.347 2.246 RESID 535 (Y): CB 40.020 40.020 39.192 0.828 RESID 535 (Y): H 7.145 7.145 8.731 -1.586 RESID 536 (F): N 117.497 117.497 118.057 -0.560 RESID 536 (F): HA 6.399 6.399 5.129 1.270 RESID 536 (F): C 177.127 177.127 175.623 1.504 RESID 536 (F): CA 57.056 57.056 56.899 0.157 RESID 536 (F): CB 45.217 45.217 43.837 1.380 RESID 536 (F): H 9.608 9.608 9.089 0.519 RESID 537 (C): N 119.624 119.624 120.792 -1.168 RESID 537 (C): HA 5.499 5.499 4.804 0.695 RESID 537 (C): C 176.128 176.128 176.864 -0.736 RESID 537 (C): CA 58.097 58.097 59.778 -1.681 RESID 537 (C): CB 32.306 32.306 29.147 3.159 RESID 537 (C): H 9.777 9.777 9.101 0.676 RESID 538 (R): N 120.573 120.573 122.620 -2.047 RESID 538 (R): HA 3.791 3.791 4.354 -0.563 RESID 538 (R): C 178.403 178.403 178.649 -0.246 RESID 538 (R): CA 60.937 60.937 60.008 0.929 RESID 538 (R): CB 30.392 30.392 29.561 0.831 RESID 538 (R): H 9.375 9.375 9.035 0.340 RESID 539 (S): N 114.562 114.562 113.257 1.305 RESID 539 (S): HA 4.491 4.491 4.368 0.123 RESID 539 (S): C 178.610 178.610 176.347 2.263 RESID 539 (S): CA 62.159 62.159 61.382 0.777 RESID 539 (S): CB 62.934 62.934 62.850 0.084 RESID 539 (S): H 8.549 8.549 8.797 -0.248 RESID 540 (C): N 126.990 126.990 122.044 4.946 RESID 540 (C): HA 4.454 4.454 4.540 -0.086 RESID 540 (C): C 178.546 178.546 177.056 1.490 RESID 540 (C): CA 65.024 65.024 61.981 3.043 RESID 540 (C): CB 30.747 30.747 26.408 4.339 RESID 540 (C): H 9.534 9.534 8.325 1.209 RESID 541 (W): N 121.037 121.037 122.103 -1.066 RESID 541 (W): HA 3.319 3.319 4.201 -0.882 RESID 541 (W): C 179.671 179.671 177.859 1.812 RESID 541 (W): CA 62.783 62.783 61.177 1.606 RESID 541 (W): CB 27.747 27.747 29.068 -1.321 RESID 541 (W): H 9.632 9.632 9.113 0.519 RESID 542 (H): N 119.251 119.251 120.685 -1.434 RESID 542 (H): HA 4.330 4.330 4.315 0.015 RESID 542 (H): C 177.291 177.291 177.286 0.005 RESID 542 (H): CA 59.909 59.909 61.316 -1.407 RESID 542 (H): CB 30.594 30.594 30.079 0.515 RESID 542 (H): H 8.073 8.073 8.195 -0.122 RESID 543 (W): N 121.212 121.212 120.197 1.015 RESID 543 (W): HA 4.231 4.231 4.223 0.008 RESID 543 (W): C 178.256 178.256 178.276 -0.020 RESID 543 (W): CA 60.959 60.959 61.123 -0.165 RESID 543 (W): CB 28.593 28.593 29.636 -1.043 RESID 543 (W): H 8.200 8.200 8.290 -0.090 RESID 544 (R): N 118.044 118.044 118.339 -0.295 RESID 544 (R): HA 3.199 3.199 3.754 -0.555 RESID 544 (R): C 176.093 176.093 178.129 -2.036 RESID 544 (R): CA 57.149 57.149 57.993 -0.844 RESID 544 (R): CB 29.942 29.942 29.443 0.499 RESID 544 (R): H 8.194 8.194 7.963 0.231 RESID 545 (H): N 109.049 109.049 116.091 -7.042 RESID 545 (H): HA 3.781 3.781 4.216 -0.435 RESID 545 (H): C 173.247 173.247 176.162 -2.915 RESID 545 (H): CA 58.848 58.848 57.238 1.610 RESID 545 (H): CB 25.314 25.314 29.531 -4.217 RESID 545 (H): H 7.410 7.410 7.915 -0.505 RESID 546 (S): N 112.353 112.353 115.547 -3.194 RESID 546 (S): HA 4.336 4.336 3.958 0.378 RESID 546 (S): C 174.714 174.714 174.254 0.460 RESID 546 (S): CA 59.042 59.042 59.782 -0.740 RESID 546 (S): CB 63.464 63.464 62.895 0.569 RESID 546 (S): H 6.948 6.948 7.567 -0.619 RESID 547 (M): N 121.366 121.366 119.958 1.408 RESID 547 (M): HA 4.188 4.188 4.063 0.125 RESID 547 (M): C 175.421 175.421 175.244 0.177 RESID 547 (M): CA 55.504 55.504 55.834 -0.330 RESID 547 (M): CB 33.318 33.318 32.719 0.599 RESID 547 (M): H 6.821 6.821 6.997 -0.176 RESID 548 (E): N 122.898 122.898 124.705 -1.807 RESID 548 (E): HA 3.807 3.807 4.036 -0.229 RESID 548 (E): C 176.918 176.918 177.073 -0.155 RESID 548 (E): CA 58.746 58.746 57.206 1.540 RESID 548 (E): CB 29.505 29.505 29.456 0.049 RESID 548 (E): H 8.515 8.515 8.395 0.120 RESID 549 (G): N 112.898 112.898 110.153 2.745 RESID 549 (G): C 174.645 174.645 174.596 0.049 RESID 549 (G): CA 45.411 45.411 45.146 0.265 RESID 549 (G): H 8.950 8.950 8.783 0.167 RESID 550 (L): N 118.164 118.164 119.421 -1.257 RESID 550 (L): HA 3.928 3.928 4.267 -0.339 RESID 550 (L): C 177.030 177.030 177.501 -0.471 RESID 550 (L): CA 54.291 54.291 53.922 0.368 RESID 550 (L): CB 42.968 42.968 41.666 1.302 RESID 550 (L): H 7.702 7.702 7.311 0.391 RESID 551 (R): N 115.914 115.914 118.368 -2.454 RESID 551 (R): HA 4.405 4.405 4.083 0.322 RESID 551 (R): C 177.206 177.206 176.437 0.769 RESID 551 (R): CA 58.406 58.406 57.695 0.711 RESID 551 (R): CB 30.360 30.360 29.579 0.781 RESID 551 (R): H 7.299 7.299 8.266 -0.967 RESID 552 (H): N 113.766 113.766 114.845 -1.079 RESID 552 (H): HA 4.692 4.692 4.678 0.014 RESID 552 (H): C 175.959 175.959 174.454 1.505 RESID 552 (H): CA 56.223 56.223 55.404 0.819 RESID 552 (H): CB 30.228 30.228 29.386 0.842 RESID 552 (H): H 8.480 8.480 7.986 0.494 RESID 553 (H): N 122.502 122.502 120.259 2.243 RESID 553 (H): HA 4.459 4.459 4.363 0.096 RESID 553 (H): C 174.820 174.820 174.592 0.228 RESID 553 (H): CA 55.553 55.553 56.091 -0.538 RESID 553 (H): CB 31.320 31.320 30.584 0.736 RESID 553 (H): H 6.954 6.954 7.273 -0.319 RESID 554 (S): N 117.586 117.586 116.235 1.351 RESID 554 (S): HA 5.128 5.128 4.908 0.220 RESID 554 (S): CA 55.199 55.199 56.008 -0.809 RESID 554 (S): CB 64.833 64.833 65.909 -1.076 RESID 554 (S): H 8.668 8.668 8.605 0.063 RESID 555 (P): HA 4.296 4.296 4.616 -0.320 RESID 555 (P): C 176.447 176.447 176.393 0.054 RESID 555 (P): CA 63.029 63.029 62.037 0.992 RESID 555 (P): CB 31.779 31.779 31.552 0.227 RESID 556 (L): N 123.469 123.469 125.708 -2.239 RESID 556 (L): HA 4.788 4.788 4.518 0.270 RESID 556 (L): C 176.176 176.176 177.231 -1.055 RESID 556 (L): CA 54.247 54.247 55.146 -0.899 RESID 556 (L): CB 44.237 44.237 42.974 1.264 RESID 556 (L): H 8.802 8.802 8.658 0.144 RESID 557 (M): N 122.362 122.362 120.596 1.766 RESID 557 (M): HA 4.983 4.983 4.879 0.104 RESID 557 (M): C 175.983 175.983 176.460 -0.477 RESID 557 (M): CA 54.641 54.641 53.378 1.263 RESID 557 (M): CB 34.181 34.181 33.845 0.336 RESID 557 (M): H 8.624 8.624 8.223 0.401 RESID 558 (R): N 123.450 123.450 123.698 -0.248 RESID 558 (R): HA 4.302 4.302 4.407 -0.105 RESID 558 (R): CA 56.545 56.545 55.815 0.730 RESID 558 (R): CB 31.139 31.139 30.866 0.273 RESID 558 (R): H 8.901 8.901 8.364 0.537 RESID 559 (N): HA 4.642 4.642 4.743 -0.101 RESID 559 (N): CA 53.286 53.286 52.807 0.479 RESID 559 (N): CB 38.877 38.877 39.347 -0.470 RESID 560 (Q): N 121.173 121.173 122.469 -1.296 RESID 560 (Q): HA 4.308 4.308 4.271 0.037 RESID 560 (Q): C 175.883 175.883 176.357 -0.474 RESID 560 (Q): CA 56.023 56.023 57.081 -1.058 RESID 560 (Q): CB 29.702 29.702 29.320 0.382 RESID 560 (Q): H 8.284 8.284 8.538 -0.254 RESID 561 (K): N 122.223 122.223 120.105 2.118 RESID 561 (K): HA 4.267 4.267 4.313 -0.046 RESID 561 (K): C 176.349 176.349 175.485 0.864 RESID 561 (K): CA 56.659 56.659 55.786 0.873 RESID 561 (K): CB 32.966 32.966 33.191 -0.225 RESID 561 (K): H 8.350 8.350 8.097 0.253 RESID 562 (N): N 119.683 119.683 119.749 -0.066 RESID 562 (N): HA 4.681 4.681 4.622 0.059 RESID 562 (N): C 175.298 175.298 175.511 -0.213 RESID 562 (N): CA 53.375 53.375 52.760 0.615 RESID 562 (N): CB 38.920 38.920 39.231 -0.311 RESID 562 (N): H 8.440 8.440 8.398 0.042 RESID 563 (R): N 121.405 121.405 119.978 1.427 RESID 563 (R): HA 4.315 4.315 4.404 -0.089 RESID 563 (R): C 176.088 176.088 175.390 0.698 RESID 563 (R): CA 56.489 56.489 56.642 -0.153 RESID 563 (R): CB 30.775 30.775 30.777 -0.002 RESID 563 (R): H 8.333 8.333 8.390 -0.057 RESID 564 (D): N 121.203 121.203 121.558 -0.355 RESID 564 (D): HA 4.667 4.667 4.849 -0.182 RESID 564 (D): C 176.148 176.148 174.628 1.520 RESID 564 (D): CA 54.597 54.597 53.893 0.704 RESID 564 (D): CB 41.249 41.249 42.029 -0.780 RESID 564 (D): H 8.387 8.387 8.305 0.082 RESID 565 (S): N 116.058 116.058 116.786 -0.728 RESID 565 (S): HA 4.528 4.528 4.849 -0.321 RESID 565 (S): C 173.755 173.755 173.403 0.352 RESID 565 (S): CA 58.266 58.266 57.389 0.877 RESID 565 (S): CB 64.077 64.077 63.790 0.287 RESID 565 (S): H 8.186 8.186 8.648 -0.462 N HA C CA CB H RESID 504 (V): 0.727 0.076 0.833 -0.015 0.012 0.175 RESID 505 (Q): -0.910 -0.218 0.306 0.807 -0.148 0.123 RESID 506 (I): 1.677 0.054 0.117 -0.318 -1.377 0.053 RESID 507 (D): -0.601 0.133 ----- -1.184 0.157 -0.055 RESID 508 (P): ----- 0.135 -1.390 -1.486 0.541 ----- RESID 509 (Y): 4.397 0.185 -0.994 -2.208 0.350 0.361 RESID 510 (L): 7.086 -0.231 -1.356 0.183 0.988 0.031 RESID 511 (E): -0.806 -0.108 ----- -2.247 0.280 0.651 RESID 512 (D): 2.391 -0.425 1.955 0.028 -0.948 0.559 RESID 513 (S): -3.153 -0.149 0.952 0.770 0.672 0.657 RESID 514 (L): -2.398 -0.011 0.981 0.097 0.077 -0.073 RESID 515 (C): -4.754 -0.953 0.946 0.997 5.243 -0.007 RESID 516 (H): 1.070 0.124 -0.351 -0.647 1.757 0.192 RESID 517 (I): 3.957 0.297 -0.459 -1.127 -1.791 1.384 RESID 518 (C): 2.609 0.369 1.117 0.448 4.705 0.433 RESID 519 (S): 1.100 0.161 0.242 0.179 1.304 -0.965 RESID 520 (S): -0.833 0.259 -0.178 -0.205 1.400 0.257 RESID 521 (Q): 0.913 0.149 ----- -0.827 1.492 -0.349 RESID 522 (P): ----- -0.419 -1.882 1.274 -0.166 ----- RESID 523 (G): 1.770 ----- ----- 3.336 ----- 0.783 RESID 524 (P): ----- 0.254 -0.064 -0.524 0.991 ----- RESID 525 (F): -2.288 0.371 -0.007 -0.164 -0.517 0.867 RESID 526 (F): 1.726 -0.310 1.122 0.560 -0.781 0.774 RESID 527 (C): 0.746 -0.283 -0.539 1.667 1.707 -0.609 RESID 528 (R): -0.703 -0.525 -0.351 1.178 1.376 0.379 RESID 529 (D): 3.484 -0.049 1.573 2.783 1.347 1.061 RESID 530 (Q): 3.832 0.664 0.904 1.341 0.572 0.383 RESID 531 (V): -4.126 0.508 0.073 -1.838 -0.564 -0.135 RESID 532 (C): 4.298 -0.097 -1.791 1.137 2.913 0.857 RESID 533 (F): 10.159 0.067 0.573 1.538 1.804 -0.131 RESID 534 (K): -3.300 -0.191 -1.122 -0.038 2.036 -0.958 RESID 535 (Y): -2.804 -0.384 0.109 2.246 0.828 -1.586 RESID 536 (F): -0.560 1.270 1.504 0.157 1.380 0.519 RESID 537 (C): -1.168 0.695 -0.736 -1.681 3.159 0.676 RESID 538 (R): -2.047 -0.563 -0.246 0.929 0.831 0.340 RESID 539 (S): 1.305 0.123 2.263 0.777 0.084 -0.248 RESID 540 (C): 4.946 -0.086 1.490 3.043 4.339 1.209 RESID 541 (W): -1.066 -0.882 1.812 1.606 -1.321 0.519 RESID 542 (H): -1.434 0.015 0.005 -1.407 0.515 -0.122 RESID 543 (W): 1.015 0.008 -0.020 -0.165 -1.043 -0.090 RESID 544 (R): -0.295 -0.555 -2.036 -0.844 0.499 0.231 RESID 545 (H): -7.042 -0.435 -2.915 1.610 -4.217 -0.505 RESID 546 (S): -3.194 0.378 0.460 -0.740 0.569 -0.619 RESID 547 (M): 1.408 0.125 0.177 -0.330 0.599 -0.176 RESID 548 (E): -1.807 -0.229 -0.155 1.540 0.049 0.120 RESID 549 (G): 2.745 ----- 0.049 0.265 ----- 0.167 RESID 550 (L): -1.257 -0.339 -0.471 0.368 1.302 0.391 RESID 551 (R): -2.454 0.322 0.769 0.711 0.781 -0.967 RESID 552 (H): -1.079 0.014 1.505 0.819 0.842 0.494 RESID 553 (H): 2.243 0.096 0.228 -0.538 0.736 -0.319 RESID 554 (S): 1.351 0.220 ----- -0.809 -1.076 0.063 RESID 555 (P): ----- -0.320 0.054 0.992 0.227 ----- RESID 556 (L): -2.239 0.270 -1.055 -0.899 1.264 0.144 RESID 557 (M): 1.766 0.104 -0.477 1.263 0.336 0.401 RESID 558 (R): -0.248 -0.105 ----- 0.730 0.273 0.537 RESID 559 (N): ----- -0.101 ----- 0.479 -0.470 ----- RESID 560 (Q): -1.296 0.037 -0.474 -1.058 0.382 -0.254 RESID 561 (K): 2.118 -0.046 0.864 0.873 -0.225 0.253 RESID 562 (N): -0.066 0.059 -0.213 0.615 -0.311 0.042 RESID 563 (R): 1.427 -0.089 0.698 -0.153 -0.002 -0.057 RESID 564 (D): -0.355 -0.182 1.520 0.704 -0.780 0.082 RESID 565 (S): -0.728 -0.321 0.352 0.877 0.287 -0.462 DATA CS_STAT_INFO N RMS: 2.912 ppm Count: 57 Average Difference: -0.303 +/- 2.922 ppm DATA CS_STAT_INFO HA RMS: 0.420 ppm Count: 65 Average Difference: 0.027 +/- 0.422 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 56 Average Difference: -0.118 +/- 1.056 ppm DATA CS_STAT_INFO CA RMS: 1.214 ppm Count: 63 Average Difference: -0.290 +/- 1.188 ppm DATA CS_STAT_INFO CB RMS: 1.591 ppm Count: 61 Average Difference: -0.561 +/- 1.501 ppm DATA CS_STAT_INFO HN RMS: 0.566 ppm Count: 57 Average Difference: -0.131 +/- 0.555 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 5.163 -0.630 RESID 503 (P): C 176.777 176.777 175.445 1.332 RESID 503 (P): CA 62.962 62.962 62.709 0.253 RESID 503 (P): CB 32.403 32.403 34.049 -1.646 RESID 504 (V): N 120.734 120.734 119.142 1.592 RESID 504 (V): HA 4.102 4.102 4.274 -0.172 RESID 504 (V): C 175.887 175.887 174.192 1.695 RESID 504 (V): CA 62.483 62.483 61.678 0.805 RESID 504 (V): CB 32.864 32.864 34.133 -1.269 RESID 504 (V): H 8.290 8.290 8.042 0.248 RESID 505 (Q): N 125.069 125.069 124.105 0.964 RESID 505 (Q): HA 4.430 4.430 4.822 -0.392 RESID 505 (Q): C 175.207 175.207 175.219 -0.012 RESID 505 (Q): CA 55.476 55.476 55.329 0.147 RESID 505 (Q): CB 29.918 29.918 30.886 -0.968 RESID 505 (Q): H 8.450 8.450 8.414 0.036 RESID 506 (I): N 123.121 123.121 118.023 5.098 RESID 506 (I): HA 4.303 4.303 4.298 0.005 RESID 506 (I): C 175.607 175.607 176.412 -0.805 RESID 506 (I): CA 60.346 60.346 62.134 -1.788 RESID 506 (I): CB 39.046 39.046 38.647 0.399 RESID 506 (I): H 8.259 8.259 8.388 -0.129 RESID 507 (D): N 126.258 126.258 121.304 4.954 RESID 507 (D): HA 4.909 4.909 4.878 0.031 RESID 507 (D): CA 51.929 51.929 52.499 -0.570 RESID 507 (D): CB 41.712 41.712 41.645 0.067 RESID 507 (D): H 8.419 8.419 8.186 0.233 RESID 508 (P): HA 4.304 4.304 4.542 -0.238 RESID 508 (P): C 176.539 176.539 176.520 0.019 RESID 508 (P): CA 63.271 63.271 62.635 0.636 RESID 508 (P): CB 32.117 32.117 32.618 -0.501 RESID 509 (Y): N 119.278 119.278 116.832 2.446 RESID 509 (Y): HA 4.486 4.486 4.633 -0.147 RESID 509 (Y): C 175.814 175.814 175.440 0.374 RESID 509 (Y): CA 57.945 57.945 57.695 0.250 RESID 509 (Y): CB 37.723 37.723 38.614 -0.891 RESID 509 (Y): H 8.218 8.218 8.491 -0.273 RESID 510 (L): N 122.827 122.827 121.402 1.425 RESID 510 (L): HA 4.254 4.254 4.250 0.004 RESID 510 (L): C 176.689 176.689 176.679 0.010 RESID 510 (L): CA 54.934 54.934 53.672 1.262 RESID 510 (L): CB 42.647 42.647 42.787 -0.140 RESID 510 (L): H 7.655 7.655 7.004 0.651 RESID 511 (E): N 120.110 120.110 121.440 -1.330 RESID 511 (E): HA 4.234 4.234 4.492 -0.258 RESID 511 (E): CA 55.912 55.912 55.664 0.248 RESID 511 (E): CB 31.398 31.398 31.561 -0.163 RESID 511 (E): H 8.223 8.223 8.396 -0.173 RESID 512 (D): N 120.430 120.430 122.791 -2.361 RESID 512 (D): HA 4.439 4.439 4.661 -0.222 RESID 512 (D): C 175.742 175.742 175.332 0.410 RESID 512 (D): CA 54.405 54.405 53.255 1.151 RESID 512 (D): CB 40.977 40.977 39.678 1.299 RESID 512 (D): H 8.258 8.258 8.590 -0.332 RESID 513 (S): N 116.712 116.712 115.977 0.735 RESID 513 (S): HA 4.282 4.282 4.338 -0.056 RESID 513 (S): C 174.628 174.628 174.170 0.458 RESID 513 (S): CA 57.783 57.783 57.929 -0.146 RESID 513 (S): CB 64.481 64.481 63.554 0.927 RESID 513 (S): H 8.004 8.004 7.713 0.291 RESID 514 (L): N 124.291 124.291 125.824 -1.533 RESID 514 (L): HA 4.360 4.360 4.206 0.154 RESID 514 (L): C 176.422 176.422 176.546 -0.124 RESID 514 (L): CA 54.896 54.896 54.745 0.152 RESID 514 (L): CB 43.711 43.711 42.743 0.968 RESID 514 (L): H 8.248 8.248 8.378 -0.130 RESID 515 (C): N 121.802 121.802 123.897 -2.095 RESID 515 (C): HA 3.818 3.818 4.396 -0.578 RESID 515 (C): C 177.418 177.418 176.197 1.221 RESID 515 (C): CA 60.542 60.542 59.383 1.159 RESID 515 (C): CB 31.859 31.859 27.759 4.100 RESID 515 (C): H 8.418 8.418 8.416 0.002 RESID 516 (H): N 129.671 129.671 126.987 2.684 RESID 516 (H): HA 4.497 4.497 4.264 0.233 RESID 516 (H): C 175.845 175.845 175.604 0.241 RESID 516 (H): CA 58.672 58.672 58.930 -0.258 RESID 516 (H): CB 31.910 31.910 29.951 1.959 RESID 516 (H): H 9.149 9.149 8.275 0.874 RESID 517 (I): N 121.766 121.766 117.234 4.532 RESID 517 (I): HA 4.170 4.170 3.802 0.368 RESID 517 (I): C 177.448 177.448 177.440 0.008 RESID 517 (I): CA 61.900 61.900 62.431 -0.531 RESID 517 (I): CB 35.256 35.256 37.519 -2.263 RESID 517 (I): H 9.347 9.347 7.707 1.640 RESID 518 (C): N 118.774 118.774 115.931 2.843 RESID 518 (C): HA 4.772 4.772 4.369 0.403 RESID 518 (C): C 176.883 176.883 175.991 0.892 RESID 518 (C): CA 59.309 59.309 58.730 0.579 RESID 518 (C): CB 31.994 31.994 28.284 3.710 RESID 518 (C): H 8.564 8.564 8.201 0.363 RESID 519 (S): N 116.362 116.362 114.744 1.618 RESID 519 (S): HA 4.403 4.403 4.203 0.200 RESID 519 (S): C 174.258 174.258 173.967 0.291 RESID 519 (S): CA 60.236 60.236 59.539 0.697 RESID 519 (S): CB 62.727 62.727 61.671 1.056 RESID 519 (S): H 7.619 7.619 8.505 -0.886 RESID 520 (S): N 113.506 113.506 114.214 -0.708 RESID 520 (S): HA 4.832 4.832 4.548 0.284 RESID 520 (S): C 172.953 172.953 172.994 -0.041 RESID 520 (S): CA 58.849 58.849 59.031 -0.182 RESID 520 (S): CB 65.701 65.701 64.368 1.333 RESID 520 (S): H 8.328 8.328 8.125 0.203 RESID 521 (Q): N 118.652 118.652 117.790 0.862 RESID 521 (Q): HA 4.932 4.932 4.796 0.136 RESID 521 (Q): CA 52.845 52.845 53.384 -0.539 RESID 521 (Q): CB 30.606 30.606 29.303 1.303 RESID 521 (Q): H 7.416 7.416 7.773 -0.357 RESID 522 (P): HA 4.415 4.415 4.868 -0.453 RESID 522 (P): C 175.086 175.086 177.180 -2.094 RESID 522 (P): CA 63.782 63.782 62.577 1.205 RESID 522 (P): CB 32.536 32.536 32.234 0.302 RESID 523 (G): N 110.217 110.217 110.591 -0.374 RESID 523 (G): CA 46.095 46.095 42.893 3.202 RESID 523 (G): H 8.909 8.909 8.107 0.802 RESID 524 (P): HA 4.457 4.457 4.136 0.321 RESID 524 (P): C 176.040 176.040 176.158 -0.118 RESID 524 (P): CA 63.115 63.115 63.362 -0.247 RESID 524 (P): CB 32.830 32.830 32.139 0.691 RESID 525 (F): N 116.223 116.223 118.690 -2.467 RESID 525 (F): HA 5.039 5.039 4.614 0.425 RESID 525 (F): C 174.437 174.437 174.534 -0.097 RESID 525 (F): CA 56.080 56.080 57.564 -1.484 RESID 525 (F): CB 39.780 39.780 40.279 -0.499 RESID 525 (F): H 8.148 8.148 7.613 0.535 RESID 526 (F): N 125.861 125.861 123.814 2.047 RESID 526 (F): HA 5.102 5.102 5.572 -0.470 RESID 526 (F): C 175.221 175.221 174.231 0.990 RESID 526 (F): CA 56.865 56.865 56.370 0.495 RESID 526 (F): CB 41.661 41.661 42.154 -0.493 RESID 526 (F): H 9.522 9.522 8.580 0.942 RESID 527 (C): N 128.663 128.663 128.306 0.357 RESID 527 (C): HA 4.931 4.931 5.112 -0.181 RESID 527 (C): C 174.052 174.052 174.554 -0.502 RESID 527 (C): CA 58.267 58.267 56.712 1.555 RESID 527 (C): CB 31.075 31.075 29.448 1.627 RESID 527 (C): H 7.723 7.723 8.357 -0.634 RESID 528 (R): N 125.354 125.354 125.957 -0.603 RESID 528 (R): HA 4.148 4.148 4.643 -0.495 RESID 528 (R): C 175.406 175.406 176.268 -0.862 RESID 528 (R): CA 55.971 55.971 55.080 0.891 RESID 528 (R): CB 31.165 31.165 29.930 1.235 RESID 528 (R): H 8.866 8.866 8.683 0.183 RESID 529 (D): N 124.001 124.001 121.421 2.580 RESID 529 (D): HA 4.203 4.203 4.510 -0.307 RESID 529 (D): C 178.105 178.105 177.603 0.502 RESID 529 (D): CA 56.288 56.288 54.039 2.249 RESID 529 (D): CB 43.574 43.574 42.164 1.409 RESID 529 (D): H 8.198 8.198 7.424 0.774 RESID 530 (Q): N 125.372 125.372 123.132 2.240 RESID 530 (Q): HA 3.894 3.894 3.992 -0.098 RESID 530 (Q): C 177.471 177.471 176.315 1.156 RESID 530 (Q): CA 59.159 59.159 58.117 1.042 RESID 530 (Q): CB 28.731 28.731 28.559 0.172 RESID 530 (Q): H 8.746 8.746 8.620 0.126 RESID 531 (V): N 113.137 113.137 118.338 -5.201 RESID 531 (V): HA 4.282 4.282 3.848 0.434 RESID 531 (V): C 176.295 176.295 176.551 -0.256 RESID 531 (V): CA 63.324 63.324 65.500 -2.176 RESID 531 (V): CB 31.457 31.457 32.150 -0.693 RESID 531 (V): H 8.659 8.659 8.845 -0.186 RESID 532 (C): N 121.034 121.034 116.554 4.480 RESID 532 (C): HA 4.568 4.568 4.623 -0.055 RESID 532 (C): C 172.994 172.994 174.754 -1.760 RESID 532 (C): CA 60.437 60.437 60.745 -0.308 RESID 532 (C): CB 31.856 31.856 28.359 3.497 RESID 532 (C): H 8.023 8.023 7.464 0.559 RESID 533 (F): N 129.389 129.389 118.748 10.641 RESID 533 (F): HA 4.197 4.197 4.052 0.145 RESID 533 (F): C 174.830 174.830 174.054 0.776 RESID 533 (F): CA 59.754 59.754 59.072 0.682 RESID 533 (F): CB 38.260 38.260 37.298 0.962 RESID 533 (F): H 7.928 7.928 8.294 -0.366 RESID 534 (K): N 113.676 113.676 116.289 -2.613 RESID 534 (K): HA 4.466 4.466 4.638 -0.172 RESID 534 (K): C 173.055 173.055 174.531 -1.476 RESID 534 (K): CA 54.068 54.068 54.110 -0.042 RESID 534 (K): CB 37.800 37.800 36.827 0.973 RESID 534 (K): H 6.430 6.430 7.487 -1.057 RESID 535 (Y): N 117.686 117.686 117.578 0.108 RESID 535 (Y): HA 5.165 5.165 5.514 -0.349 RESID 535 (Y): C 175.888 175.888 175.578 0.310 RESID 535 (Y): CA 58.593 58.593 56.143 2.450 RESID 535 (Y): CB 40.020 40.020 39.523 0.497 RESID 535 (Y): H 7.145 7.145 8.660 -1.515 RESID 536 (F): N 117.497 117.497 117.378 0.119 RESID 536 (F): HA 6.399 6.399 5.174 1.225 RESID 536 (F): C 177.127 177.127 175.348 1.779 RESID 536 (F): CA 57.056 57.056 56.900 0.156 RESID 536 (F): CB 45.217 45.217 43.968 1.249 RESID 536 (F): H 9.608 9.608 9.126 0.482 RESID 537 (C): N 119.624 119.624 120.740 -1.116 RESID 537 (C): HA 5.499 5.499 4.977 0.522 RESID 537 (C): C 176.128 176.128 176.212 -0.084 RESID 537 (C): CA 58.097 58.097 58.418 -0.321 RESID 537 (C): CB 32.306 32.306 29.614 2.692 RESID 537 (C): H 9.777 9.777 8.986 0.791 RESID 538 (R): N 120.573 120.573 122.270 -1.697 RESID 538 (R): HA 3.791 3.791 4.002 -0.211 RESID 538 (R): C 178.403 178.403 178.163 0.240 RESID 538 (R): CA 60.937 60.937 61.075 -0.138 RESID 538 (R): CB 30.392 30.392 30.166 0.226 RESID 538 (R): H 9.375 9.375 9.133 0.242 RESID 539 (S): N 114.562 114.562 113.718 0.844 RESID 539 (S): HA 4.491 4.491 4.374 0.117 RESID 539 (S): C 178.610 178.610 176.499 2.111 RESID 539 (S): CA 62.159 62.159 61.558 0.601 RESID 539 (S): CB 62.934 62.934 63.097 -0.163 RESID 539 (S): H 8.549 8.549 8.813 -0.264 RESID 540 (C): N 126.990 126.990 121.245 5.745 RESID 540 (C): HA 4.454 4.454 4.591 -0.137 RESID 540 (C): C 178.546 178.546 176.982 1.564 RESID 540 (C): CA 65.024 65.024 61.822 3.202 RESID 540 (C): CB 30.747 30.747 26.450 4.297 RESID 540 (C): H 9.534 9.534 8.395 1.139 RESID 541 (W): N 121.037 121.037 122.191 -1.154 RESID 541 (W): HA 3.319 3.319 4.177 -0.858 RESID 541 (W): C 179.671 179.671 177.764 1.907 RESID 541 (W): CA 62.783 62.783 60.913 1.870 RESID 541 (W): CB 27.747 27.747 28.893 -1.146 RESID 541 (W): H 9.632 9.632 8.951 0.681 RESID 542 (H): N 119.251 119.251 120.558 -1.307 RESID 542 (H): HA 4.330 4.330 4.274 0.056 RESID 542 (H): C 177.291 177.291 177.391 -0.100 RESID 542 (H): CA 59.909 59.909 60.985 -1.076 RESID 542 (H): CB 30.594 30.594 30.233 0.361 RESID 542 (H): H 8.073 8.073 8.167 -0.094 RESID 543 (W): N 121.212 121.212 120.806 0.406 RESID 543 (W): HA 4.231 4.231 4.238 -0.007 RESID 543 (W): C 178.256 178.256 177.807 0.449 RESID 543 (W): CA 60.959 60.959 61.419 -0.460 RESID 543 (W): CB 28.593 28.593 29.515 -0.922 RESID 543 (W): H 8.200 8.200 8.310 -0.110 RESID 544 (R): N 118.044 118.044 117.918 0.126 RESID 544 (R): HA 3.199 3.199 3.664 -0.465 RESID 544 (R): C 176.093 176.093 178.634 -2.541 RESID 544 (R): CA 57.149 57.149 58.263 -1.114 RESID 544 (R): CB 29.942 29.942 29.503 0.439 RESID 544 (R): H 8.194 8.194 8.127 0.067 RESID 545 (H): N 109.049 109.049 115.714 -6.665 RESID 545 (H): HA 3.781 3.781 4.182 -0.401 RESID 545 (H): C 173.247 173.247 175.951 -2.704 RESID 545 (H): CA 58.848 58.848 57.084 1.764 RESID 545 (H): CB 25.314 25.314 29.235 -3.921 RESID 545 (H): H 7.410 7.410 7.836 -0.426 RESID 546 (S): N 112.353 112.353 114.414 -2.061 RESID 546 (S): HA 4.336 4.336 3.996 0.340 RESID 546 (S): C 174.714 174.714 174.279 0.435 RESID 546 (S): CA 59.042 59.042 59.558 -0.516 RESID 546 (S): CB 63.464 63.464 62.895 0.569 RESID 546 (S): H 6.948 6.948 7.341 -0.393 RESID 547 (M): N 121.366 121.366 119.700 1.666 RESID 547 (M): HA 4.188 4.188 4.099 0.089 RESID 547 (M): C 175.421 175.421 175.713 -0.292 RESID 547 (M): CA 55.504 55.504 55.403 0.102 RESID 547 (M): CB 33.318 33.318 32.118 1.200 RESID 547 (M): H 6.821 6.821 6.895 -0.074 RESID 548 (E): N 122.898 122.898 124.809 -1.911 RESID 548 (E): HA 3.807 3.807 4.060 -0.253 RESID 548 (E): C 176.918 176.918 177.329 -0.411 RESID 548 (E): CA 58.746 58.746 58.195 0.551 RESID 548 (E): CB 29.505 29.505 29.596 -0.091 RESID 548 (E): H 8.515 8.515 8.422 0.093 RESID 549 (G): N 112.898 112.898 109.499 3.399 RESID 549 (G): C 174.645 174.645 174.875 -0.230 RESID 549 (G): CA 45.411 45.411 45.127 0.284 RESID 549 (G): H 8.950 8.950 8.732 0.218 RESID 550 (L): N 118.164 118.164 119.177 -1.013 RESID 550 (L): HA 3.928 3.928 4.462 -0.534 RESID 550 (L): C 177.030 177.030 177.256 -0.226 RESID 550 (L): CA 54.291 54.291 53.778 0.513 RESID 550 (L): CB 42.968 42.968 41.488 1.480 RESID 550 (L): H 7.702 7.702 7.339 0.363 RESID 551 (R): N 115.914 115.914 119.506 -3.592 RESID 551 (R): HA 4.405 4.405 4.106 0.299 RESID 551 (R): C 177.206 177.206 177.079 0.127 RESID 551 (R): CA 58.406 58.406 57.547 0.859 RESID 551 (R): CB 30.360 30.360 29.040 1.320 RESID 551 (R): H 7.299 7.299 8.298 -0.999 RESID 552 (H): N 113.766 113.766 114.657 -0.891 RESID 552 (H): HA 4.692 4.692 4.754 -0.062 RESID 552 (H): C 175.959 175.959 174.730 1.229 RESID 552 (H): CA 56.223 56.223 55.080 1.143 RESID 552 (H): CB 30.228 30.228 29.182 1.046 RESID 552 (H): H 8.480 8.480 8.179 0.301 RESID 553 (H): N 122.502 122.502 120.668 1.834 RESID 553 (H): HA 4.459 4.459 4.432 0.027 RESID 553 (H): C 174.820 174.820 174.365 0.455 RESID 553 (H): CA 55.553 55.553 56.119 -0.566 RESID 553 (H): CB 31.320 31.320 30.610 0.710 RESID 553 (H): H 6.954 6.954 7.395 -0.441 RESID 554 (S): N 117.586 117.586 116.310 1.276 RESID 554 (S): HA 5.128 5.128 4.923 0.205 RESID 554 (S): CA 55.199 55.199 55.386 -0.187 RESID 554 (S): CB 64.833 64.833 65.367 -0.534 RESID 554 (S): H 8.668 8.668 8.212 0.456 RESID 555 (P): HA 4.296 4.296 5.067 -0.771 RESID 555 (P): C 176.447 176.447 177.643 -1.196 RESID 555 (P): CA 63.029 63.029 62.387 0.642 RESID 555 (P): CB 31.779 31.779 32.303 -0.525 RESID 556 (L): N 123.469 123.469 120.744 2.725 RESID 556 (L): HA 4.788 4.788 4.577 0.211 RESID 556 (L): C 176.176 176.176 176.944 -0.768 RESID 556 (L): CA 54.247 54.247 55.865 -1.618 RESID 556 (L): CB 44.237 44.237 42.565 1.672 RESID 556 (L): H 8.802 8.802 8.027 0.775 RESID 557 (M): N 122.362 122.362 120.270 2.092 RESID 557 (M): HA 4.983 4.983 4.703 0.280 RESID 557 (M): C 175.983 175.983 175.343 0.640 RESID 557 (M): CA 54.641 54.641 54.566 0.076 RESID 557 (M): CB 34.181 34.181 35.631 -1.450 RESID 557 (M): H 8.624 8.624 8.070 0.554 RESID 558 (R): N 123.450 123.450 123.706 -0.256 RESID 558 (R): HA 4.302 4.302 4.381 -0.079 RESID 558 (R): CA 56.545 56.545 56.098 0.447 RESID 558 (R): CB 31.139 31.139 31.075 0.064 RESID 558 (R): H 8.901 8.901 8.420 0.481 RESID 559 (N): HA 4.642 4.642 4.739 -0.097 RESID 559 (N): CA 53.286 53.286 53.032 0.254 RESID 559 (N): CB 38.877 38.877 40.114 -1.237 RESID 560 (Q): N 121.173 121.173 123.142 -1.969 RESID 560 (Q): HA 4.308 4.308 4.206 0.102 RESID 560 (Q): C 175.883 175.883 175.606 0.277 RESID 560 (Q): CA 56.023 56.023 57.033 -1.010 RESID 560 (Q): CB 29.702 29.702 29.364 0.338 RESID 560 (Q): H 8.284 8.284 8.557 -0.273 RESID 561 (K): N 122.223 122.223 116.200 6.023 RESID 561 (K): HA 4.267 4.267 3.862 0.405 RESID 561 (K): C 176.349 176.349 175.426 0.923 RESID 561 (K): CA 56.659 56.659 56.836 -0.177 RESID 561 (K): CB 32.966 32.966 30.484 2.482 RESID 561 (K): H 8.350 8.350 8.610 -0.260 RESID 562 (N): N 119.683 119.683 117.946 1.737 RESID 562 (N): HA 4.681 4.681 4.560 0.121 RESID 562 (N): C 175.298 175.298 176.090 -0.792 RESID 562 (N): CA 53.375 53.375 54.192 -0.817 RESID 562 (N): CB 38.920 38.920 39.700 -0.780 RESID 562 (N): H 8.440 8.440 7.704 0.736 RESID 563 (R): N 121.405 121.405 124.237 -2.832 RESID 563 (R): HA 4.315 4.315 4.429 -0.114 RESID 563 (R): C 176.088 176.088 175.625 0.463 RESID 563 (R): CA 56.489 56.489 56.328 0.161 RESID 563 (R): CB 30.775 30.775 31.018 -0.243 RESID 563 (R): H 8.333 8.333 8.559 -0.226 RESID 564 (D): N 121.203 121.203 120.163 1.040 RESID 564 (D): HA 4.667 4.667 4.762 -0.095 RESID 564 (D): C 176.148 176.148 175.747 0.401 RESID 564 (D): CA 54.597 54.597 54.032 0.565 RESID 564 (D): CB 41.249 41.249 41.972 -0.723 RESID 564 (D): H 8.387 8.387 8.167 0.220 RESID 565 (S): N 116.058 116.058 117.337 -1.279 RESID 565 (S): HA 4.528 4.528 4.317 0.211 RESID 565 (S): C 173.755 173.755 175.000 -1.245 RESID 565 (S): CA 58.266 58.266 58.868 -0.602 RESID 565 (S): CB 64.077 64.077 63.579 0.498 RESID 565 (S): H 8.186 8.186 8.398 -0.212 N HA C CA CB H RESID 504 (V): 1.592 -0.172 1.695 0.805 -1.269 0.248 RESID 505 (Q): 0.964 -0.392 -0.012 0.147 -0.968 0.036 RESID 506 (I): 5.098 0.005 -0.805 -1.788 0.399 -0.129 RESID 507 (D): 4.954 0.031 ----- -0.570 0.067 0.233 RESID 508 (P): ----- -0.238 0.019 0.636 -0.501 ----- RESID 509 (Y): 2.446 -0.147 0.374 0.250 -0.891 -0.273 RESID 510 (L): 1.425 0.004 0.010 1.262 -0.140 0.651 RESID 511 (E): -1.330 -0.258 ----- 0.248 -0.163 -0.173 RESID 512 (D): -2.361 -0.222 0.410 1.151 1.299 -0.332 RESID 513 (S): 0.735 -0.056 0.458 -0.146 0.927 0.291 RESID 514 (L): -1.533 0.154 -0.124 0.152 0.968 -0.130 RESID 515 (C): -2.095 -0.578 1.221 1.159 4.100 0.002 RESID 516 (H): 2.684 0.233 0.241 -0.258 1.959 0.874 RESID 517 (I): 4.532 0.368 0.008 -0.531 -2.263 1.640 RESID 518 (C): 2.843 0.403 0.892 0.579 3.710 0.363 RESID 519 (S): 1.618 0.200 0.291 0.697 1.056 -0.886 RESID 520 (S): -0.708 0.284 -0.041 -0.182 1.333 0.203 RESID 521 (Q): 0.862 0.136 ----- -0.539 1.303 -0.357 RESID 522 (P): ----- -0.453 -2.094 1.205 0.302 ----- RESID 523 (G): -0.374 ----- ----- 3.202 ----- 0.802 RESID 524 (P): ----- 0.321 -0.118 -0.247 0.691 ----- RESID 525 (F): -2.467 0.425 -0.097 -1.484 -0.499 0.535 RESID 526 (F): 2.047 -0.470 0.990 0.495 -0.493 0.942 RESID 527 (C): 0.357 -0.181 -0.502 1.555 1.627 -0.634 RESID 528 (R): -0.603 -0.495 -0.862 0.891 1.235 0.183 RESID 529 (D): 2.580 -0.307 0.502 2.249 1.409 0.774 RESID 530 (Q): 2.240 -0.098 1.156 1.042 0.172 0.126 RESID 531 (V): -5.201 0.434 -0.256 -2.176 -0.693 -0.186 RESID 532 (C): 4.480 -0.055 -1.760 -0.308 3.497 0.559 RESID 533 (F): 10.641 0.145 0.776 0.682 0.962 -0.366 RESID 534 (K): -2.613 -0.172 -1.476 -0.042 0.973 -1.057 RESID 535 (Y): 0.108 -0.349 0.310 2.450 0.497 -1.515 RESID 536 (F): 0.119 1.225 1.779 0.156 1.249 0.482 RESID 537 (C): -1.116 0.522 -0.084 -0.321 2.692 0.791 RESID 538 (R): -1.697 -0.211 0.240 -0.138 0.226 0.242 RESID 539 (S): 0.844 0.117 2.111 0.601 -0.163 -0.264 RESID 540 (C): 5.745 -0.137 1.564 3.202 4.297 1.139 RESID 541 (W): -1.154 -0.858 1.907 1.870 -1.146 0.681 RESID 542 (H): -1.307 0.056 -0.100 -1.076 0.361 -0.094 RESID 543 (W): 0.406 -0.007 0.449 -0.460 -0.922 -0.110 RESID 544 (R): 0.126 -0.465 -2.541 -1.114 0.439 0.067 RESID 545 (H): -6.665 -0.401 -2.704 1.764 -3.921 -0.426 RESID 546 (S): -2.061 0.340 0.435 -0.516 0.569 -0.393 RESID 547 (M): 1.666 0.089 -0.292 0.102 1.200 -0.074 RESID 548 (E): -1.911 -0.253 -0.411 0.551 -0.091 0.093 RESID 549 (G): 3.399 ----- -0.230 0.284 ----- 0.218 RESID 550 (L): -1.013 -0.534 -0.226 0.513 1.480 0.363 RESID 551 (R): -3.592 0.299 0.127 0.859 1.320 -0.999 RESID 552 (H): -0.891 -0.062 1.229 1.143 1.046 0.301 RESID 553 (H): 1.834 0.027 0.455 -0.566 0.710 -0.441 RESID 554 (S): 1.276 0.205 ----- -0.187 -0.534 0.456 RESID 555 (P): ----- -0.771 -1.196 0.642 -0.525 ----- RESID 556 (L): 2.725 0.211 -0.768 -1.618 1.672 0.775 RESID 557 (M): 2.092 0.280 0.640 0.076 -1.450 0.554 RESID 558 (R): -0.256 -0.079 ----- 0.447 0.064 0.481 RESID 559 (N): ----- -0.097 ----- 0.254 -1.237 ----- RESID 560 (Q): -1.969 0.102 0.277 -1.010 0.338 -0.273 RESID 561 (K): 6.023 0.405 0.923 -0.177 2.482 -0.260 RESID 562 (N): 1.737 0.121 -0.792 -0.817 -0.780 0.736 RESID 563 (R): -2.832 -0.114 0.463 0.161 -0.243 -0.226 RESID 564 (D): 1.040 -0.095 0.401 0.565 -0.723 0.220 RESID 565 (S): -1.279 0.211 -1.245 -0.602 0.498 -0.212 DATA CS_STAT_INFO N RMS: 2.960 ppm Count: 57 Average Difference: -0.600 +/- 2.924 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 65 Average Difference: 0.036 +/- 0.411 ppm DATA CS_STAT_INFO C RMS: 1.020 ppm Count: 56 Average Difference: -0.088 +/- 1.025 ppm DATA CS_STAT_INFO CA RMS: 1.087 ppm Count: 63 Average Difference: -0.277 +/- 1.060 ppm DATA CS_STAT_INFO CB RMS: 1.533 ppm Count: 61 Average Difference: -0.457 +/- 1.476 ppm DATA CS_STAT_INFO HN RMS: 0.576 ppm Count: 57 Average Difference: -0.110 +/- 0.571 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.667 -0.134 RESID 503 (P): C 176.777 176.777 176.619 0.158 RESID 503 (P): CA 62.962 62.962 62.444 0.518 RESID 503 (P): CB 32.403 32.403 32.502 -0.098 RESID 504 (V): N 120.734 120.734 117.403 3.331 RESID 504 (V): HA 4.102 4.102 4.296 -0.194 RESID 504 (V): C 175.887 175.887 176.799 -0.912 RESID 504 (V): CA 62.483 62.483 62.316 0.167 RESID 504 (V): CB 32.864 32.864 32.610 0.254 RESID 504 (V): H 8.290 8.290 8.040 0.250 RESID 505 (Q): N 125.069 125.069 123.211 1.858 RESID 505 (Q): HA 4.430 4.430 4.297 0.133 RESID 505 (Q): C 175.207 175.207 175.599 -0.392 RESID 505 (Q): CA 55.476 55.476 57.080 -1.604 RESID 505 (Q): CB 29.918 29.918 29.269 0.649 RESID 505 (Q): H 8.450 8.450 8.627 -0.177 RESID 506 (I): N 123.121 123.121 121.290 1.831 RESID 506 (I): HA 4.303 4.303 4.371 -0.068 RESID 506 (I): C 175.607 175.607 174.517 1.090 RESID 506 (I): CA 60.346 60.346 60.618 -0.272 RESID 506 (I): CB 39.046 39.046 38.914 0.132 RESID 506 (I): H 8.259 8.259 7.673 0.586 RESID 507 (D): N 126.258 126.258 126.192 0.066 RESID 507 (D): HA 4.909 4.909 4.895 0.014 RESID 507 (D): CA 51.929 51.929 52.233 -0.304 RESID 507 (D): CB 41.712 41.712 42.214 -0.502 RESID 507 (D): H 8.419 8.419 8.411 0.008 RESID 508 (P): HA 4.304 4.304 4.575 -0.271 RESID 508 (P): C 176.539 176.539 176.551 -0.012 RESID 508 (P): CA 63.271 63.271 62.642 0.629 RESID 508 (P): CB 32.117 32.117 32.205 -0.088 RESID 509 (Y): N 119.278 119.278 118.291 0.987 RESID 509 (Y): HA 4.486 4.486 4.473 0.013 RESID 509 (Y): C 175.814 175.814 175.142 0.672 RESID 509 (Y): CA 57.945 57.945 57.202 0.743 RESID 509 (Y): CB 37.723 37.723 38.074 -0.351 RESID 509 (Y): H 8.218 8.218 8.028 0.190 RESID 510 (L): N 122.827 122.827 122.408 0.419 RESID 510 (L): HA 4.254 4.254 4.067 0.187 RESID 510 (L): C 176.689 176.689 177.637 -0.948 RESID 510 (L): CA 54.934 54.934 54.665 0.269 RESID 510 (L): CB 42.647 42.647 41.061 1.586 RESID 510 (L): H 7.655 7.655 7.229 0.426 RESID 511 (E): N 120.110 120.110 126.033 -5.923 RESID 511 (E): HA 4.234 4.234 4.243 -0.009 RESID 511 (E): CA 55.912 55.912 57.545 -1.633 RESID 511 (E): CB 31.398 31.398 30.483 0.915 RESID 511 (E): H 8.223 8.223 8.740 -0.517 RESID 512 (D): N 120.430 120.430 118.289 2.141 RESID 512 (D): HA 4.439 4.439 4.806 -0.367 RESID 512 (D): C 175.742 175.742 174.167 1.575 RESID 512 (D): CA 54.405 54.405 54.292 0.113 RESID 512 (D): CB 40.977 40.977 41.557 -0.580 RESID 512 (D): H 8.258 8.258 7.954 0.304 RESID 513 (S): N 116.712 116.712 119.219 -2.507 RESID 513 (S): HA 4.282 4.282 4.412 -0.130 RESID 513 (S): C 174.628 174.628 173.295 1.333 RESID 513 (S): CA 57.783 57.783 57.340 0.443 RESID 513 (S): CB 64.481 64.481 64.330 0.151 RESID 513 (S): H 8.004 8.004 7.548 0.456 RESID 514 (L): N 124.291 124.291 123.086 1.205 RESID 514 (L): HA 4.360 4.360 4.252 0.108 RESID 514 (L): C 176.422 176.422 175.957 0.465 RESID 514 (L): CA 54.896 54.896 55.006 -0.110 RESID 514 (L): CB 43.711 43.711 43.298 0.413 RESID 514 (L): H 8.248 8.248 8.136 0.112 RESID 515 (C): N 121.802 121.802 126.132 -4.330 RESID 515 (C): HA 3.818 3.818 4.562 -0.744 RESID 515 (C): C 177.418 177.418 175.757 1.661 RESID 515 (C): CA 60.542 60.542 59.144 1.398 RESID 515 (C): CB 31.859 31.859 27.222 4.637 RESID 515 (C): H 8.418 8.418 8.295 0.123 RESID 516 (H): N 129.671 129.671 127.496 2.175 RESID 516 (H): HA 4.497 4.497 4.333 0.164 RESID 516 (H): C 175.845 175.845 176.341 -0.496 RESID 516 (H): CA 58.672 58.672 59.262 -0.590 RESID 516 (H): CB 31.910 31.910 30.149 1.761 RESID 516 (H): H 9.149 9.149 8.252 0.897 RESID 517 (I): N 121.766 121.766 117.781 3.985 RESID 517 (I): HA 4.170 4.170 3.939 0.231 RESID 517 (I): C 177.448 177.448 178.155 -0.707 RESID 517 (I): CA 61.900 61.900 63.169 -1.269 RESID 517 (I): CB 35.256 35.256 37.267 -2.011 RESID 517 (I): H 9.347 9.347 7.783 1.564 RESID 518 (C): N 118.774 118.774 116.017 2.757 RESID 518 (C): HA 4.772 4.772 4.448 0.324 RESID 518 (C): C 176.883 176.883 175.271 1.612 RESID 518 (C): CA 59.309 59.309 59.253 0.056 RESID 518 (C): CB 31.994 31.994 27.544 4.450 RESID 518 (C): H 8.564 8.564 8.212 0.352 RESID 519 (S): N 116.362 116.362 116.343 0.019 RESID 519 (S): HA 4.403 4.403 4.222 0.181 RESID 519 (S): C 174.258 174.258 174.020 0.238 RESID 519 (S): CA 60.236 60.236 59.832 0.404 RESID 519 (S): CB 62.727 62.727 61.470 1.257 RESID 519 (S): H 7.619 7.619 8.598 -0.979 RESID 520 (S): N 113.506 113.506 112.250 1.256 RESID 520 (S): HA 4.832 4.832 4.531 0.301 RESID 520 (S): C 172.953 172.953 173.830 -0.877 RESID 520 (S): CA 58.849 58.849 58.411 0.438 RESID 520 (S): CB 65.701 65.701 64.857 0.844 RESID 520 (S): H 8.328 8.328 7.848 0.480 RESID 521 (Q): N 118.652 118.652 120.881 -2.229 RESID 521 (Q): HA 4.932 4.932 4.823 0.109 RESID 521 (Q): CA 52.845 52.845 53.669 -0.823 RESID 521 (Q): CB 30.606 30.606 31.459 -0.853 RESID 521 (Q): H 7.416 7.416 7.918 -0.502 RESID 522 (P): HA 4.415 4.415 4.763 -0.348 RESID 522 (P): C 175.086 175.086 176.850 -1.764 RESID 522 (P): CA 63.782 63.782 62.547 1.235 RESID 522 (P): CB 32.536 32.536 32.313 0.223 RESID 523 (G): N 110.217 110.217 110.757 -0.540 RESID 523 (G): CA 46.095 46.095 42.973 3.122 RESID 523 (G): H 8.909 8.909 8.046 0.863 RESID 524 (P): HA 4.457 4.457 4.217 0.240 RESID 524 (P): C 176.040 176.040 175.834 0.206 RESID 524 (P): CA 63.115 63.115 63.321 -0.206 RESID 524 (P): CB 32.830 32.830 32.145 0.685 RESID 525 (F): N 116.223 116.223 118.894 -2.671 RESID 525 (F): HA 5.039 5.039 4.622 0.417 RESID 525 (F): C 174.437 174.437 174.305 0.132 RESID 525 (F): CA 56.080 56.080 56.921 -0.841 RESID 525 (F): CB 39.780 39.780 40.990 -1.210 RESID 525 (F): H 8.148 8.148 7.558 0.590 RESID 526 (F): N 125.861 125.861 123.284 2.577 RESID 526 (F): HA 5.102 5.102 5.391 -0.289 RESID 526 (F): C 175.221 175.221 174.107 1.114 RESID 526 (F): CA 56.865 56.865 56.254 0.611 RESID 526 (F): CB 41.661 41.661 41.938 -0.277 RESID 526 (F): H 9.522 9.522 8.560 0.962 RESID 527 (C): N 128.663 128.663 128.508 0.155 RESID 527 (C): HA 4.931 4.931 5.055 -0.124 RESID 527 (C): C 174.052 174.052 174.445 -0.393 RESID 527 (C): CA 58.267 58.267 56.619 1.648 RESID 527 (C): CB 31.075 31.075 29.171 1.904 RESID 527 (C): H 7.723 7.723 8.354 -0.631 RESID 528 (R): N 125.354 125.354 126.109 -0.755 RESID 528 (R): HA 4.148 4.148 4.485 -0.337 RESID 528 (R): C 175.406 175.406 176.261 -0.855 RESID 528 (R): CA 55.971 55.971 54.879 1.092 RESID 528 (R): CB 31.165 31.165 29.727 1.438 RESID 528 (R): H 8.866 8.866 8.650 0.216 RESID 529 (D): N 124.001 124.001 121.240 2.761 RESID 529 (D): HA 4.203 4.203 4.488 -0.285 RESID 529 (D): C 178.105 178.105 177.767 0.338 RESID 529 (D): CA 56.288 56.288 53.872 2.416 RESID 529 (D): CB 43.574 43.574 42.270 1.304 RESID 529 (D): H 8.198 8.198 7.352 0.846 RESID 530 (Q): N 125.372 125.372 121.951 3.421 RESID 530 (Q): HA 3.894 3.894 4.015 -0.121 RESID 530 (Q): C 177.471 177.471 176.409 1.062 RESID 530 (Q): CA 59.159 59.159 58.057 1.102 RESID 530 (Q): CB 28.731 28.731 28.473 0.258 RESID 530 (Q): H 8.746 8.746 8.598 0.148 RESID 531 (V): N 113.137 113.137 119.467 -6.330 RESID 531 (V): HA 4.282 4.282 3.798 0.484 RESID 531 (V): C 176.295 176.295 177.108 -0.813 RESID 531 (V): CA 63.324 63.324 65.137 -1.813 RESID 531 (V): CB 31.457 31.457 32.397 -0.940 RESID 531 (V): H 8.659 8.659 9.028 -0.369 RESID 532 (C): N 121.034 121.034 117.410 3.624 RESID 532 (C): HA 4.568 4.568 4.722 -0.154 RESID 532 (C): C 172.994 172.994 175.261 -2.267 RESID 532 (C): CA 60.437 60.437 59.377 1.060 RESID 532 (C): CB 31.856 31.856 28.882 2.974 RESID 532 (C): H 8.023 8.023 7.413 0.610 RESID 533 (F): N 129.389 129.389 120.961 8.428 RESID 533 (F): HA 4.197 4.197 4.136 0.061 RESID 533 (F): C 174.830 174.830 173.715 1.115 RESID 533 (F): CA 59.754 59.754 58.898 0.856 RESID 533 (F): CB 38.260 38.260 37.039 1.221 RESID 533 (F): H 7.928 7.928 8.204 -0.276 RESID 534 (K): N 113.676 113.676 115.987 -2.311 RESID 534 (K): HA 4.466 4.466 4.760 -0.294 RESID 534 (K): C 173.055 173.055 174.196 -1.141 RESID 534 (K): CA 54.068 54.068 53.812 0.256 RESID 534 (K): CB 37.800 37.800 36.426 1.374 RESID 534 (K): H 6.430 6.430 7.441 -1.011 RESID 535 (Y): N 117.686 117.686 117.822 -0.136 RESID 535 (Y): HA 5.165 5.165 5.375 -0.210 RESID 535 (Y): C 175.888 175.888 175.307 0.581 RESID 535 (Y): CA 58.593 58.593 57.011 1.582 RESID 535 (Y): CB 40.020 40.020 39.754 0.266 RESID 535 (Y): H 7.145 7.145 8.781 -1.636 RESID 536 (F): N 117.497 117.497 117.732 -0.235 RESID 536 (F): HA 6.399 6.399 5.152 1.247 RESID 536 (F): C 177.127 177.127 175.422 1.705 RESID 536 (F): CA 57.056 57.056 56.818 0.238 RESID 536 (F): CB 45.217 45.217 43.747 1.470 RESID 536 (F): H 9.608 9.608 9.073 0.535 RESID 537 (C): N 119.624 119.624 121.275 -1.651 RESID 537 (C): HA 5.499 5.499 4.902 0.597 RESID 537 (C): C 176.128 176.128 176.229 -0.101 RESID 537 (C): CA 58.097 58.097 58.827 -0.730 RESID 537 (C): CB 32.306 32.306 29.239 3.067 RESID 537 (C): H 9.777 9.777 9.044 0.733 RESID 538 (R): N 120.573 120.573 123.230 -2.657 RESID 538 (R): HA 3.791 3.791 4.165 -0.374 RESID 538 (R): C 178.403 178.403 178.131 0.272 RESID 538 (R): CA 60.937 60.937 61.035 -0.098 RESID 538 (R): CB 30.392 30.392 30.516 -0.124 RESID 538 (R): H 9.375 9.375 9.225 0.150 RESID 539 (S): N 114.562 114.562 113.737 0.825 RESID 539 (S): HA 4.491 4.491 4.408 0.083 RESID 539 (S): C 178.610 178.610 176.343 2.267 RESID 539 (S): CA 62.159 62.159 61.999 0.160 RESID 539 (S): CB 62.934 62.934 62.897 0.037 RESID 539 (S): H 8.549 8.549 8.982 -0.433 RESID 540 (C): N 126.990 126.990 121.168 5.822 RESID 540 (C): HA 4.454 4.454 4.669 -0.215 RESID 540 (C): C 178.546 178.546 177.021 1.525 RESID 540 (C): CA 65.024 65.024 61.796 3.228 RESID 540 (C): CB 30.747 30.747 26.839 3.908 RESID 540 (C): H 9.534 9.534 8.369 1.165 RESID 541 (W): N 121.037 121.037 122.334 -1.297 RESID 541 (W): HA 3.319 3.319 4.174 -0.855 RESID 541 (W): C 179.671 179.671 177.679 1.992 RESID 541 (W): CA 62.783 62.783 60.861 1.922 RESID 541 (W): CB 27.747 27.747 28.966 -1.219 RESID 541 (W): H 9.632 9.632 8.993 0.639 RESID 542 (H): N 119.251 119.251 119.793 -0.542 RESID 542 (H): HA 4.330 4.330 4.279 0.051 RESID 542 (H): C 177.291 177.291 176.203 1.088 RESID 542 (H): CA 59.909 59.909 60.425 -0.516 RESID 542 (H): CB 30.594 30.594 30.188 0.406 RESID 542 (H): H 8.073 8.073 8.026 0.047 RESID 543 (W): N 121.212 121.212 119.704 1.508 RESID 543 (W): HA 4.231 4.231 4.329 -0.098 RESID 543 (W): C 178.256 178.256 178.515 -0.259 RESID 543 (W): CA 60.959 60.959 59.641 1.318 RESID 543 (W): CB 28.593 28.593 29.977 -1.384 RESID 543 (W): H 8.200 8.200 8.055 0.145 RESID 544 (R): N 118.044 118.044 120.229 -2.185 RESID 544 (R): HA 3.199 3.199 3.683 -0.484 RESID 544 (R): C 176.093 176.093 177.669 -1.576 RESID 544 (R): CA 57.149 57.149 58.112 -0.964 RESID 544 (R): CB 29.942 29.942 29.141 0.801 RESID 544 (R): H 8.194 8.194 8.127 0.067 RESID 545 (H): N 109.049 109.049 115.394 -6.345 RESID 545 (H): HA 3.781 3.781 4.342 -0.561 RESID 545 (H): C 173.247 173.247 175.409 -2.162 RESID 545 (H): CA 58.848 58.848 55.909 2.939 RESID 545 (H): CB 25.314 25.314 28.766 -3.452 RESID 545 (H): H 7.410 7.410 7.632 -0.222 RESID 546 (S): N 112.353 112.353 115.334 -2.981 RESID 546 (S): HA 4.336 4.336 3.985 0.351 RESID 546 (S): C 174.714 174.714 174.425 0.289 RESID 546 (S): CA 59.042 59.042 59.554 -0.512 RESID 546 (S): CB 63.464 63.464 62.904 0.560 RESID 546 (S): H 6.948 6.948 7.191 -0.243 RESID 547 (M): N 121.366 121.366 121.223 0.143 RESID 547 (M): HA 4.188 4.188 4.169 0.019 RESID 547 (M): C 175.421 175.421 175.998 -0.577 RESID 547 (M): CA 55.504 55.504 55.847 -0.343 RESID 547 (M): CB 33.318 33.318 32.970 0.348 RESID 547 (M): H 6.821 6.821 7.393 -0.572 RESID 548 (E): N 122.898 122.898 122.537 0.361 RESID 548 (E): HA 3.807 3.807 4.202 -0.395 RESID 548 (E): C 176.918 176.918 177.601 -0.683 RESID 548 (E): CA 58.746 58.746 57.653 1.093 RESID 548 (E): CB 29.505 29.505 30.053 -0.548 RESID 548 (E): H 8.515 8.515 8.491 0.024 RESID 549 (G): N 112.898 112.898 108.393 4.505 RESID 549 (G): C 174.645 174.645 174.833 -0.188 RESID 549 (G): CA 45.411 45.411 45.219 0.191 RESID 549 (G): H 8.950 8.950 8.707 0.243 RESID 550 (L): N 118.164 118.164 119.281 -1.117 RESID 550 (L): HA 3.928 3.928 4.414 -0.486 RESID 550 (L): C 177.030 177.030 177.435 -0.405 RESID 550 (L): CA 54.291 54.291 53.660 0.631 RESID 550 (L): CB 42.968 42.968 41.263 1.705 RESID 550 (L): H 7.702 7.702 7.349 0.353 RESID 551 (R): N 115.914 115.914 120.022 -4.108 RESID 551 (R): HA 4.405 4.405 4.046 0.359 RESID 551 (R): C 177.206 177.206 176.997 0.209 RESID 551 (R): CA 58.406 58.406 58.175 0.231 RESID 551 (R): CB 30.360 30.360 29.515 0.845 RESID 551 (R): H 7.299 7.299 8.386 -1.087 RESID 552 (H): N 113.766 113.766 113.898 -0.132 RESID 552 (H): HA 4.692 4.692 4.680 0.012 RESID 552 (H): C 175.959 175.959 174.237 1.722 RESID 552 (H): CA 56.223 56.223 55.167 1.056 RESID 552 (H): CB 30.228 30.228 29.112 1.116 RESID 552 (H): H 8.480 8.480 8.209 0.271 RESID 553 (H): N 122.502 122.502 120.982 1.520 RESID 553 (H): HA 4.459 4.459 4.456 0.003 RESID 553 (H): C 174.820 174.820 174.217 0.603 RESID 553 (H): CA 55.553 55.553 56.479 -0.926 RESID 553 (H): CB 31.320 31.320 30.563 0.757 RESID 553 (H): H 6.954 6.954 7.337 -0.383 RESID 554 (S): N 117.586 117.586 117.287 0.299 RESID 554 (S): HA 5.128 5.128 4.866 0.262 RESID 554 (S): CA 55.199 55.199 55.289 -0.090 RESID 554 (S): CB 64.833 64.833 65.960 -1.127 RESID 554 (S): H 8.668 8.668 8.349 0.319 RESID 555 (P): HA 4.296 4.296 4.950 -0.654 RESID 555 (P): C 176.447 176.447 177.158 -0.711 RESID 555 (P): CA 63.029 63.029 62.216 0.813 RESID 555 (P): CB 31.779 31.779 31.922 -0.143 RESID 556 (L): N 123.469 123.469 116.935 6.534 RESID 556 (L): HA 4.788 4.788 4.630 0.158 RESID 556 (L): C 176.176 176.176 176.968 -0.792 RESID 556 (L): CA 54.247 54.247 54.009 0.238 RESID 556 (L): CB 44.237 44.237 40.774 3.463 RESID 556 (L): H 8.802 8.802 8.240 0.562 RESID 557 (M): N 122.362 122.362 121.856 0.506 RESID 557 (M): HA 4.983 4.983 4.521 0.462 RESID 557 (M): C 175.983 175.983 176.085 -0.102 RESID 557 (M): CA 54.641 54.641 54.996 -0.355 RESID 557 (M): CB 34.181 34.181 33.283 0.898 RESID 557 (M): H 8.624 8.624 7.648 0.976 RESID 558 (R): N 123.450 123.450 127.661 -4.211 RESID 558 (R): HA 4.302 4.302 4.473 -0.171 RESID 558 (R): CA 56.545 56.545 55.761 0.784 RESID 558 (R): CB 31.139 31.139 29.963 1.176 RESID 558 (R): H 8.901 8.901 8.607 0.294 RESID 559 (N): HA 4.642 4.642 4.443 0.199 RESID 559 (N): CA 53.286 53.286 54.477 -1.191 RESID 559 (N): CB 38.877 38.877 38.868 0.009 RESID 560 (Q): N 121.173 121.173 117.928 3.245 RESID 560 (Q): HA 4.308 4.308 4.403 -0.095 RESID 560 (Q): C 175.883 175.883 175.014 0.869 RESID 560 (Q): CA 56.023 56.023 55.907 0.116 RESID 560 (Q): CB 29.702 29.702 29.933 -0.231 RESID 560 (Q): H 8.284 8.284 8.541 -0.257 RESID 561 (K): N 122.223 122.223 122.424 -0.201 RESID 561 (K): HA 4.267 4.267 4.278 -0.011 RESID 561 (K): C 176.349 176.349 176.191 0.158 RESID 561 (K): CA 56.659 56.659 56.036 0.623 RESID 561 (K): CB 32.966 32.966 32.931 0.035 RESID 561 (K): H 8.350 8.350 8.151 0.199 RESID 562 (N): N 119.683 119.683 119.418 0.265 RESID 562 (N): HA 4.681 4.681 4.548 0.133 RESID 562 (N): C 175.298 175.298 175.730 -0.432 RESID 562 (N): CA 53.375 53.375 53.725 -0.350 RESID 562 (N): CB 38.920 38.920 38.602 0.318 RESID 562 (N): H 8.440 8.440 8.373 0.067 RESID 563 (R): N 121.405 121.405 121.219 0.186 RESID 563 (R): HA 4.315 4.315 4.046 0.269 RESID 563 (R): C 176.088 176.088 176.333 -0.245 RESID 563 (R): CA 56.489 56.489 56.951 -0.462 RESID 563 (R): CB 30.775 30.775 28.078 2.696 RESID 563 (R): H 8.333 8.333 8.687 -0.354 RESID 564 (D): N 121.203 121.203 119.556 1.647 RESID 564 (D): HA 4.667 4.667 4.421 0.246 RESID 564 (D): C 176.148 176.148 176.895 -0.747 RESID 564 (D): CA 54.597 54.597 55.825 -1.228 RESID 564 (D): CB 41.249 41.249 40.662 0.587 RESID 564 (D): H 8.387 8.387 8.852 -0.465 RESID 565 (S): N 116.058 116.058 114.207 1.851 RESID 565 (S): HA 4.528 4.528 4.426 0.102 RESID 565 (S): C 173.755 173.755 175.145 -1.390 RESID 565 (S): CA 58.266 58.266 58.174 0.092 RESID 565 (S): CB 64.077 64.077 63.179 0.898 RESID 565 (S): H 8.186 8.186 7.999 0.187 N HA C CA CB H RESID 504 (V): 3.331 -0.194 -0.912 0.167 0.254 0.250 RESID 505 (Q): 1.858 0.133 -0.392 -1.604 0.649 -0.177 RESID 506 (I): 1.831 -0.068 1.090 -0.272 0.132 0.586 RESID 507 (D): 0.066 0.014 ----- -0.304 -0.502 0.008 RESID 508 (P): ----- -0.271 -0.012 0.629 -0.088 ----- RESID 509 (Y): 0.987 0.013 0.672 0.743 -0.351 0.190 RESID 510 (L): 0.419 0.187 -0.948 0.269 1.586 0.426 RESID 511 (E): -5.923 -0.009 ----- -1.633 0.915 -0.517 RESID 512 (D): 2.141 -0.367 1.575 0.113 -0.580 0.304 RESID 513 (S): -2.507 -0.130 1.333 0.443 0.151 0.456 RESID 514 (L): 1.205 0.108 0.465 -0.110 0.413 0.112 RESID 515 (C): -4.330 -0.744 1.661 1.398 4.637 0.123 RESID 516 (H): 2.175 0.164 -0.496 -0.590 1.761 0.897 RESID 517 (I): 3.985 0.231 -0.707 -1.269 -2.011 1.564 RESID 518 (C): 2.757 0.324 1.612 0.056 4.450 0.352 RESID 519 (S): 0.019 0.181 0.238 0.404 1.257 -0.979 RESID 520 (S): 1.256 0.301 -0.877 0.438 0.844 0.480 RESID 521 (Q): -2.229 0.109 ----- -0.823 -0.853 -0.502 RESID 522 (P): ----- -0.348 -1.764 1.235 0.223 ----- RESID 523 (G): -0.540 ----- ----- 3.122 ----- 0.863 RESID 524 (P): ----- 0.240 0.206 -0.206 0.685 ----- RESID 525 (F): -2.671 0.417 0.132 -0.841 -1.210 0.590 RESID 526 (F): 2.577 -0.289 1.114 0.611 -0.277 0.962 RESID 527 (C): 0.155 -0.124 -0.393 1.648 1.904 -0.631 RESID 528 (R): -0.755 -0.337 -0.855 1.092 1.438 0.216 RESID 529 (D): 2.761 -0.285 0.338 2.416 1.304 0.846 RESID 530 (Q): 3.421 -0.121 1.062 1.102 0.258 0.148 RESID 531 (V): -6.330 0.484 -0.813 -1.813 -0.940 -0.369 RESID 532 (C): 3.624 -0.154 -2.267 1.060 2.974 0.610 RESID 533 (F): 8.428 0.061 1.115 0.856 1.221 -0.276 RESID 534 (K): -2.311 -0.294 -1.141 0.256 1.374 -1.011 RESID 535 (Y): -0.136 -0.210 0.581 1.582 0.266 -1.636 RESID 536 (F): -0.235 1.247 1.705 0.238 1.470 0.535 RESID 537 (C): -1.651 0.597 -0.101 -0.730 3.067 0.733 RESID 538 (R): -2.657 -0.374 0.272 -0.098 -0.124 0.150 RESID 539 (S): 0.825 0.083 2.267 0.160 0.037 -0.433 RESID 540 (C): 5.822 -0.215 1.525 3.228 3.908 1.165 RESID 541 (W): -1.297 -0.855 1.992 1.922 -1.219 0.639 RESID 542 (H): -0.542 0.051 1.088 -0.516 0.406 0.047 RESID 543 (W): 1.508 -0.098 -0.259 1.318 -1.384 0.145 RESID 544 (R): -2.185 -0.484 -1.576 -0.964 0.801 0.067 RESID 545 (H): -6.345 -0.561 -2.162 2.939 -3.452 -0.222 RESID 546 (S): -2.981 0.351 0.289 -0.512 0.560 -0.243 RESID 547 (M): 0.143 0.019 -0.577 -0.343 0.348 -0.572 RESID 548 (E): 0.361 -0.395 -0.683 1.093 -0.548 0.024 RESID 549 (G): 4.505 ----- -0.188 0.191 ----- 0.243 RESID 550 (L): -1.117 -0.486 -0.405 0.631 1.705 0.353 RESID 551 (R): -4.108 0.359 0.209 0.231 0.845 -1.087 RESID 552 (H): -0.132 0.012 1.722 1.056 1.116 0.271 RESID 553 (H): 1.520 0.003 0.603 -0.926 0.757 -0.383 RESID 554 (S): 0.299 0.262 ----- -0.090 -1.127 0.319 RESID 555 (P): ----- -0.654 -0.711 0.813 -0.143 ----- RESID 556 (L): 6.534 0.158 -0.792 0.238 3.463 0.562 RESID 557 (M): 0.506 0.462 -0.102 -0.355 0.898 0.976 RESID 558 (R): -4.211 -0.171 ----- 0.784 1.176 0.294 RESID 559 (N): ----- 0.199 ----- -1.191 0.009 ----- RESID 560 (Q): 3.245 -0.095 0.869 0.116 -0.231 -0.257 RESID 561 (K): -0.201 -0.011 0.158 0.623 0.035 0.199 RESID 562 (N): 0.265 0.133 -0.432 -0.350 0.318 0.067 RESID 563 (R): 0.186 0.269 -0.245 -0.462 2.696 -0.354 RESID 564 (D): 1.647 0.246 -0.747 -1.228 0.587 -0.465 RESID 565 (S): 1.851 0.102 -1.390 0.092 0.898 0.187 DATA CS_STAT_INFO N RMS: 2.975 ppm Count: 57 Average Difference: -0.295 +/- 2.987 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 65 Average Difference: 0.019 +/- 0.404 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 56 Average Difference: -0.073 +/- 1.060 ppm DATA CS_STAT_INFO CA RMS: 1.116 ppm Count: 63 Average Difference: -0.295 +/- 1.085 ppm DATA CS_STAT_INFO CB RMS: 1.579 ppm Count: 61 Average Difference: -0.634 +/- 1.459 ppm DATA CS_STAT_INFO HN RMS: 0.597 ppm Count: 57 Average Difference: -0.120 +/- 0.590 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.624 -0.091 RESID 503 (P): C 176.777 176.777 176.456 0.321 RESID 503 (P): CA 62.962 62.962 62.445 0.517 RESID 503 (P): CB 32.403 32.403 32.605 -0.202 RESID 504 (V): N 120.734 120.734 119.805 0.929 RESID 504 (V): HA 4.102 4.102 4.143 -0.041 RESID 504 (V): C 175.887 175.887 175.591 0.296 RESID 504 (V): CA 62.483 62.483 63.374 -0.891 RESID 504 (V): CB 32.864 32.864 32.582 0.282 RESID 504 (V): H 8.290 8.290 8.133 0.157 RESID 505 (Q): N 125.069 125.069 126.403 -1.334 RESID 505 (Q): HA 4.430 4.430 4.495 -0.065 RESID 505 (Q): C 175.207 175.207 175.050 0.157 RESID 505 (Q): CA 55.476 55.476 55.840 -0.364 RESID 505 (Q): CB 29.918 29.918 30.020 -0.102 RESID 505 (Q): H 8.450 8.450 8.096 0.354 RESID 506 (I): N 123.121 123.121 120.683 2.438 RESID 506 (I): HA 4.303 4.303 4.352 -0.049 RESID 506 (I): C 175.607 175.607 175.280 0.327 RESID 506 (I): CA 60.346 60.346 61.641 -1.295 RESID 506 (I): CB 39.046 39.046 38.478 0.568 RESID 506 (I): H 8.259 8.259 8.560 -0.301 RESID 507 (D): N 126.258 126.258 120.598 5.660 RESID 507 (D): HA 4.909 4.909 4.837 0.072 RESID 507 (D): CA 51.929 51.929 51.907 0.022 RESID 507 (D): CB 41.712 41.712 43.249 -1.537 RESID 507 (D): H 8.419 8.419 7.789 0.630 RESID 508 (P): HA 4.304 4.304 4.524 -0.220 RESID 508 (P): C 176.539 176.539 176.634 -0.095 RESID 508 (P): CA 63.271 63.271 62.801 0.470 RESID 508 (P): CB 32.117 32.117 32.411 -0.294 RESID 509 (Y): N 119.278 119.278 122.134 -2.856 RESID 509 (Y): HA 4.486 4.486 4.365 0.121 RESID 509 (Y): C 175.814 175.814 175.938 -0.124 RESID 509 (Y): CA 57.945 57.945 57.609 0.336 RESID 509 (Y): CB 37.723 37.723 38.127 -0.404 RESID 509 (Y): H 8.218 8.218 8.084 0.134 RESID 510 (L): N 122.827 122.827 119.243 3.584 RESID 510 (L): HA 4.254 4.254 3.661 0.593 RESID 510 (L): C 176.689 176.689 176.401 0.288 RESID 510 (L): CA 54.934 54.934 55.828 -0.894 RESID 510 (L): CB 42.647 42.647 41.369 1.278 RESID 510 (L): H 7.655 7.655 7.304 0.351 RESID 511 (E): N 120.110 120.110 116.578 3.532 RESID 511 (E): HA 4.234 4.234 4.631 -0.397 RESID 511 (E): CA 55.912 55.912 55.084 0.828 RESID 511 (E): CB 31.398 31.398 32.213 -0.815 RESID 511 (E): H 8.223 8.223 8.516 -0.293 RESID 512 (D): N 120.430 120.430 122.203 -1.773 RESID 512 (D): HA 4.439 4.439 4.921 -0.482 RESID 512 (D): C 175.742 175.742 175.564 0.178 RESID 512 (D): CA 54.405 54.405 54.016 0.389 RESID 512 (D): CB 40.977 40.977 40.249 0.728 RESID 512 (D): H 8.258 8.258 8.624 -0.366 RESID 513 (S): N 116.712 116.712 116.876 -0.164 RESID 513 (S): HA 4.282 4.282 4.157 0.125 RESID 513 (S): C 174.628 174.628 173.976 0.652 RESID 513 (S): CA 57.783 57.783 58.549 -0.766 RESID 513 (S): CB 64.481 64.481 63.376 1.105 RESID 513 (S): H 8.004 8.004 7.477 0.527 RESID 514 (L): N 124.291 124.291 123.713 0.578 RESID 514 (L): HA 4.360 4.360 4.173 0.187 RESID 514 (L): C 176.422 176.422 176.649 -0.227 RESID 514 (L): CA 54.896 54.896 54.902 -0.006 RESID 514 (L): CB 43.711 43.711 42.640 1.071 RESID 514 (L): H 8.248 8.248 8.116 0.132 RESID 515 (C): N 121.802 121.802 123.492 -1.690 RESID 515 (C): HA 3.818 3.818 4.409 -0.591 RESID 515 (C): C 177.418 177.418 176.383 1.035 RESID 515 (C): CA 60.542 60.542 59.384 1.158 RESID 515 (C): CB 31.859 31.859 27.864 3.995 RESID 515 (C): H 8.418 8.418 8.315 0.103 RESID 516 (H): N 129.671 129.671 126.913 2.758 RESID 516 (H): HA 4.497 4.497 4.315 0.182 RESID 516 (H): C 175.845 175.845 175.972 -0.127 RESID 516 (H): CA 58.672 58.672 58.947 -0.275 RESID 516 (H): CB 31.910 31.910 29.781 2.129 RESID 516 (H): H 9.149 9.149 8.387 0.762 RESID 517 (I): N 121.766 121.766 118.609 3.157 RESID 517 (I): HA 4.170 4.170 3.783 0.387 RESID 517 (I): C 177.448 177.448 177.137 0.311 RESID 517 (I): CA 61.900 61.900 62.763 -0.863 RESID 517 (I): CB 35.256 35.256 37.264 -2.007 RESID 517 (I): H 9.347 9.347 7.836 1.511 RESID 518 (C): N 118.774 118.774 116.950 1.824 RESID 518 (C): HA 4.772 4.772 4.303 0.469 RESID 518 (C): C 176.883 176.883 175.441 1.442 RESID 518 (C): CA 59.309 59.309 59.300 0.009 RESID 518 (C): CB 31.994 31.994 28.513 3.481 RESID 518 (C): H 8.564 8.564 8.178 0.386 RESID 519 (S): N 116.362 116.362 114.215 2.147 RESID 519 (S): HA 4.403 4.403 4.263 0.140 RESID 519 (S): C 174.258 174.258 174.060 0.198 RESID 519 (S): CA 60.236 60.236 59.841 0.395 RESID 519 (S): CB 62.727 62.727 61.528 1.199 RESID 519 (S): H 7.619 7.619 8.476 -0.857 RESID 520 (S): N 113.506 113.506 114.825 -1.319 RESID 520 (S): HA 4.832 4.832 4.478 0.354 RESID 520 (S): C 172.953 172.953 173.816 -0.863 RESID 520 (S): CA 58.849 58.849 59.537 -0.688 RESID 520 (S): CB 65.701 65.701 64.183 1.518 RESID 520 (S): H 8.328 8.328 7.992 0.336 RESID 521 (Q): N 118.652 118.652 119.746 -1.094 RESID 521 (Q): HA 4.932 4.932 4.787 0.145 RESID 521 (Q): CA 52.845 52.845 53.928 -1.083 RESID 521 (Q): CB 30.606 30.606 30.879 -0.273 RESID 521 (Q): H 7.416 7.416 7.631 -0.215 RESID 522 (P): HA 4.415 4.415 4.714 -0.299 RESID 522 (P): C 175.086 175.086 176.877 -1.791 RESID 522 (P): CA 63.782 63.782 62.761 1.021 RESID 522 (P): CB 32.536 32.536 32.123 0.412 RESID 523 (G): N 110.217 110.217 110.797 -0.580 RESID 523 (G): CA 46.095 46.095 42.873 3.222 RESID 523 (G): H 8.909 8.909 8.098 0.811 RESID 524 (P): HA 4.457 4.457 4.212 0.245 RESID 524 (P): C 176.040 176.040 176.043 -0.003 RESID 524 (P): CA 63.115 63.115 63.495 -0.380 RESID 524 (P): CB 32.830 32.830 32.072 0.758 RESID 525 (F): N 116.223 116.223 118.488 -2.265 RESID 525 (F): HA 5.039 5.039 4.645 0.394 RESID 525 (F): C 174.437 174.437 174.369 0.068 RESID 525 (F): CA 56.080 56.080 57.121 -1.041 RESID 525 (F): CB 39.780 39.780 40.752 -0.972 RESID 525 (F): H 8.148 8.148 7.583 0.565 RESID 526 (F): N 125.861 125.861 123.990 1.871 RESID 526 (F): HA 5.102 5.102 5.417 -0.315 RESID 526 (F): C 175.221 175.221 173.984 1.237 RESID 526 (F): CA 56.865 56.865 56.126 0.739 RESID 526 (F): CB 41.661 41.661 41.808 -0.147 RESID 526 (F): H 9.522 9.522 8.583 0.939 RESID 527 (C): N 128.663 128.663 128.319 0.344 RESID 527 (C): HA 4.931 4.931 5.070 -0.139 RESID 527 (C): C 174.052 174.052 174.488 -0.436 RESID 527 (C): CA 58.267 58.267 56.516 1.751 RESID 527 (C): CB 31.075 31.075 29.515 1.560 RESID 527 (C): H 7.723 7.723 8.456 -0.733 RESID 528 (R): N 125.354 125.354 125.945 -0.591 RESID 528 (R): HA 4.148 4.148 4.538 -0.390 RESID 528 (R): C 175.406 175.406 176.214 -0.808 RESID 528 (R): CA 55.971 55.971 54.788 1.183 RESID 528 (R): CB 31.165 31.165 29.833 1.332 RESID 528 (R): H 8.866 8.866 8.610 0.256 RESID 529 (D): N 124.001 124.001 121.438 2.563 RESID 529 (D): HA 4.203 4.203 4.488 -0.285 RESID 529 (D): C 178.105 178.105 177.611 0.494 RESID 529 (D): CA 56.288 56.288 54.283 2.005 RESID 529 (D): CB 43.574 43.574 42.036 1.538 RESID 529 (D): H 8.198 8.198 7.364 0.834 RESID 530 (Q): N 125.372 125.372 123.974 1.398 RESID 530 (Q): HA 3.894 3.894 4.028 -0.134 RESID 530 (Q): C 177.471 177.471 176.027 1.444 RESID 530 (Q): CA 59.159 59.159 58.284 0.875 RESID 530 (Q): CB 28.731 28.731 28.045 0.686 RESID 530 (Q): H 8.746 8.746 8.643 0.103 RESID 531 (V): N 113.137 113.137 118.574 -5.437 RESID 531 (V): HA 4.282 4.282 3.868 0.414 RESID 531 (V): C 176.295 176.295 176.198 0.097 RESID 531 (V): CA 63.324 63.324 65.344 -2.020 RESID 531 (V): CB 31.457 31.457 32.041 -0.584 RESID 531 (V): H 8.659 8.659 8.914 -0.255 RESID 532 (C): N 121.034 121.034 116.080 4.954 RESID 532 (C): HA 4.568 4.568 4.605 -0.037 RESID 532 (C): C 172.994 172.994 174.800 -1.806 RESID 532 (C): CA 60.437 60.437 59.326 1.111 RESID 532 (C): CB 31.856 31.856 28.848 3.008 RESID 532 (C): H 8.023 8.023 7.473 0.550 RESID 533 (F): N 129.389 129.389 121.345 8.044 RESID 533 (F): HA 4.197 4.197 4.214 -0.017 RESID 533 (F): C 174.830 174.830 174.086 0.744 RESID 533 (F): CA 59.754 59.754 58.805 0.949 RESID 533 (F): CB 38.260 38.260 37.363 0.897 RESID 533 (F): H 7.928 7.928 8.176 -0.248 RESID 534 (K): N 113.676 113.676 117.452 -3.776 RESID 534 (K): HA 4.466 4.466 4.794 -0.328 RESID 534 (K): C 173.055 173.055 174.342 -1.287 RESID 534 (K): CA 54.068 54.068 55.164 -1.097 RESID 534 (K): CB 37.800 37.800 36.269 1.531 RESID 534 (K): H 6.430 6.430 7.525 -1.095 RESID 535 (Y): N 117.686 117.686 117.524 0.162 RESID 535 (Y): HA 5.165 5.165 5.640 -0.475 RESID 535 (Y): C 175.888 175.888 175.515 0.373 RESID 535 (Y): CA 58.593 58.593 56.465 2.128 RESID 535 (Y): CB 40.020 40.020 39.858 0.162 RESID 535 (Y): H 7.145 7.145 8.847 -1.702 RESID 536 (F): N 117.497 117.497 117.005 0.492 RESID 536 (F): HA 6.399 6.399 5.158 1.241 RESID 536 (F): C 177.127 177.127 175.354 1.773 RESID 536 (F): CA 57.056 57.056 57.020 0.036 RESID 536 (F): CB 45.217 45.217 44.112 1.105 RESID 536 (F): H 9.608 9.608 9.212 0.396 RESID 537 (C): N 119.624 119.624 121.231 -1.607 RESID 537 (C): HA 5.499 5.499 4.932 0.567 RESID 537 (C): C 176.128 176.128 176.293 -0.165 RESID 537 (C): CA 58.097 58.097 58.664 -0.567 RESID 537 (C): CB 32.306 32.306 29.511 2.795 RESID 537 (C): H 9.777 9.777 8.834 0.943 RESID 538 (R): N 120.573 120.573 122.492 -1.919 RESID 538 (R): HA 3.791 3.791 4.109 -0.318 RESID 538 (R): C 178.403 178.403 178.022 0.381 RESID 538 (R): CA 60.937 60.937 61.032 -0.095 RESID 538 (R): CB 30.392 30.392 30.259 0.133 RESID 538 (R): H 9.375 9.375 9.075 0.300 RESID 539 (S): N 114.562 114.562 113.611 0.951 RESID 539 (S): HA 4.491 4.491 4.408 0.083 RESID 539 (S): C 178.610 178.610 176.369 2.241 RESID 539 (S): CA 62.159 62.159 61.191 0.968 RESID 539 (S): CB 62.934 62.934 63.004 -0.070 RESID 539 (S): H 8.549 8.549 8.601 -0.052 RESID 540 (C): N 126.990 126.990 121.726 5.264 RESID 540 (C): HA 4.454 4.454 4.596 -0.142 RESID 540 (C): C 178.546 178.546 177.147 1.399 RESID 540 (C): CA 65.024 65.024 62.028 2.996 RESID 540 (C): CB 30.747 30.747 26.286 4.461 RESID 540 (C): H 9.534 9.534 8.364 1.170 RESID 541 (W): N 121.037 121.037 122.249 -1.212 RESID 541 (W): HA 3.319 3.319 4.195 -0.876 RESID 541 (W): C 179.671 179.671 177.689 1.982 RESID 541 (W): CA 62.783 62.783 60.898 1.885 RESID 541 (W): CB 27.747 27.747 28.928 -1.181 RESID 541 (W): H 9.632 9.632 8.977 0.655 RESID 542 (H): N 119.251 119.251 119.879 -0.628 RESID 542 (H): HA 4.330 4.330 4.284 0.046 RESID 542 (H): C 177.291 177.291 176.373 0.918 RESID 542 (H): CA 59.909 59.909 60.575 -0.666 RESID 542 (H): CB 30.594 30.594 30.222 0.372 RESID 542 (H): H 8.073 8.073 7.986 0.087 RESID 543 (W): N 121.212 121.212 119.945 1.267 RESID 543 (W): HA 4.231 4.231 4.298 -0.067 RESID 543 (W): C 178.256 178.256 178.801 -0.545 RESID 543 (W): CA 60.959 60.959 60.197 0.762 RESID 543 (W): CB 28.593 28.593 29.727 -1.134 RESID 543 (W): H 8.200 8.200 8.213 -0.013 RESID 544 (R): N 118.044 118.044 120.098 -2.054 RESID 544 (R): HA 3.199 3.199 3.693 -0.494 RESID 544 (R): C 176.093 176.093 178.115 -2.022 RESID 544 (R): CA 57.149 57.149 58.224 -1.075 RESID 544 (R): CB 29.942 29.942 29.267 0.675 RESID 544 (R): H 8.194 8.194 8.254 -0.060 RESID 545 (H): N 109.049 109.049 115.056 -6.007 RESID 545 (H): HA 3.781 3.781 4.255 -0.474 RESID 545 (H): C 173.247 173.247 175.106 -1.859 RESID 545 (H): CA 58.848 58.848 56.177 2.671 RESID 545 (H): CB 25.314 25.314 28.794 -3.480 RESID 545 (H): H 7.410 7.410 7.640 -0.230 RESID 546 (S): N 112.353 112.353 114.628 -2.275 RESID 546 (S): HA 4.336 4.336 4.041 0.295 RESID 546 (S): C 174.714 174.714 174.573 0.141 RESID 546 (S): CA 59.042 59.042 58.883 0.159 RESID 546 (S): CB 63.464 63.464 62.966 0.498 RESID 546 (S): H 6.948 6.948 7.082 -0.134 RESID 547 (M): N 121.366 121.366 122.532 -1.166 RESID 547 (M): HA 4.188 4.188 4.164 0.024 RESID 547 (M): C 175.421 175.421 175.472 -0.051 RESID 547 (M): CA 55.504 55.504 54.769 0.735 RESID 547 (M): CB 33.318 33.318 33.339 -0.021 RESID 547 (M): H 6.821 6.821 7.191 -0.370 RESID 548 (E): N 122.898 122.898 126.782 -3.884 RESID 548 (E): HA 3.807 3.807 4.118 -0.311 RESID 548 (E): C 176.918 176.918 177.202 -0.284 RESID 548 (E): CA 58.746 58.746 58.208 0.538 RESID 548 (E): CB 29.505 29.505 29.809 -0.304 RESID 548 (E): H 8.515 8.515 8.609 -0.094 RESID 549 (G): N 112.898 112.898 110.095 2.803 RESID 549 (G): C 174.645 174.645 174.850 -0.205 RESID 549 (G): CA 45.411 45.411 45.142 0.269 RESID 549 (G): H 8.950 8.950 8.797 0.153 RESID 550 (L): N 118.164 118.164 119.610 -1.446 RESID 550 (L): HA 3.928 3.928 4.439 -0.511 RESID 550 (L): C 177.030 177.030 177.406 -0.376 RESID 550 (L): CA 54.291 54.291 53.901 0.390 RESID 550 (L): CB 42.968 42.968 41.623 1.345 RESID 550 (L): H 7.702 7.702 7.345 0.357 RESID 551 (R): N 115.914 115.914 118.950 -3.036 RESID 551 (R): HA 4.405 4.405 4.056 0.349 RESID 551 (R): C 177.206 177.206 176.560 0.646 RESID 551 (R): CA 58.406 58.406 57.997 0.409 RESID 551 (R): CB 30.360 30.360 29.454 0.906 RESID 551 (R): H 7.299 7.299 8.285 -0.986 RESID 552 (H): N 113.766 113.766 115.123 -1.357 RESID 552 (H): HA 4.692 4.692 4.647 0.045 RESID 552 (H): C 175.959 175.959 174.536 1.423 RESID 552 (H): CA 56.223 56.223 55.571 0.652 RESID 552 (H): CB 30.228 30.228 29.551 0.677 RESID 552 (H): H 8.480 8.480 8.083 0.397 RESID 553 (H): N 122.502 122.502 121.374 1.128 RESID 553 (H): HA 4.459 4.459 4.282 0.177 RESID 553 (H): C 174.820 174.820 174.408 0.412 RESID 553 (H): CA 55.553 55.553 56.484 -0.931 RESID 553 (H): CB 31.320 31.320 30.266 1.054 RESID 553 (H): H 6.954 6.954 7.325 -0.371 RESID 554 (S): N 117.586 117.586 117.513 0.073 RESID 554 (S): HA 5.128 5.128 4.883 0.245 RESID 554 (S): CA 55.199 55.199 56.650 -1.451 RESID 554 (S): CB 64.833 64.833 66.079 -1.246 RESID 554 (S): H 8.668 8.668 8.411 0.257 RESID 555 (P): HA 4.296 4.296 4.896 -0.600 RESID 555 (P): C 176.447 176.447 176.548 -0.101 RESID 555 (P): CA 63.029 63.029 62.076 0.953 RESID 555 (P): CB 31.779 31.779 32.023 -0.244 RESID 556 (L): N 123.469 123.469 124.523 -1.054 RESID 556 (L): HA 4.788 4.788 4.480 0.308 RESID 556 (L): C 176.176 176.176 176.390 -0.214 RESID 556 (L): CA 54.247 54.247 55.087 -0.839 RESID 556 (L): CB 44.237 44.237 42.831 1.406 RESID 556 (L): H 8.802 8.802 8.175 0.627 RESID 557 (M): N 122.362 122.362 120.345 2.017 RESID 557 (M): HA 4.983 4.983 4.690 0.293 RESID 557 (M): C 175.983 175.983 175.219 0.764 RESID 557 (M): CA 54.641 54.641 54.056 0.585 RESID 557 (M): CB 34.181 34.181 35.334 -1.153 RESID 557 (M): H 8.624 8.624 8.353 0.271 RESID 558 (R): N 123.450 123.450 122.446 1.004 RESID 558 (R): HA 4.302 4.302 4.109 0.193 RESID 558 (R): CA 56.545 56.545 56.934 -0.389 RESID 558 (R): CB 31.139 31.139 31.174 -0.035 RESID 558 (R): H 8.901 8.901 8.487 0.414 RESID 559 (N): HA 4.642 4.642 4.504 0.138 RESID 559 (N): CA 53.286 53.286 55.023 -1.737 RESID 559 (N): CB 38.877 38.877 38.815 0.062 RESID 560 (Q): N 121.173 121.173 121.082 0.091 RESID 560 (Q): HA 4.308 4.308 4.283 0.025 RESID 560 (Q): C 175.883 175.883 175.690 0.193 RESID 560 (Q): CA 56.023 56.023 56.186 -0.163 RESID 560 (Q): CB 29.702 29.702 29.162 0.540 RESID 560 (Q): H 8.284 8.284 8.534 -0.250 RESID 561 (K): N 122.223 122.223 124.549 -2.326 RESID 561 (K): HA 4.267 4.267 4.429 -0.162 RESID 561 (K): C 176.349 176.349 176.317 0.032 RESID 561 (K): CA 56.659 56.659 55.941 0.718 RESID 561 (K): CB 32.966 32.966 33.613 -0.647 RESID 561 (K): H 8.350 8.350 8.498 -0.148 RESID 562 (N): N 119.683 119.683 119.709 -0.026 RESID 562 (N): HA 4.681 4.681 4.777 -0.096 RESID 562 (N): C 175.298 175.298 174.407 0.891 RESID 562 (N): CA 53.375 53.375 53.471 -0.096 RESID 562 (N): CB 38.920 38.920 39.643 -0.723 RESID 562 (N): H 8.440 8.440 8.353 0.087 RESID 563 (R): N 121.405 121.405 122.209 -0.804 RESID 563 (R): HA 4.315 4.315 4.470 -0.155 RESID 563 (R): C 176.088 176.088 174.890 1.198 RESID 563 (R): CA 56.489 56.489 55.380 1.109 RESID 563 (R): CB 30.775 30.775 31.684 -0.909 RESID 563 (R): H 8.333 8.333 8.247 0.086 RESID 564 (D): N 121.203 121.203 122.682 -1.479 RESID 564 (D): HA 4.667 4.667 4.665 0.002 RESID 564 (D): C 176.148 176.148 176.771 -0.623 RESID 564 (D): CA 54.597 54.597 55.459 -0.862 RESID 564 (D): CB 41.249 41.249 41.604 -0.355 RESID 564 (D): H 8.387 8.387 8.529 -0.142 RESID 565 (S): N 116.058 116.058 113.094 2.964 RESID 565 (S): HA 4.528 4.528 4.592 -0.064 RESID 565 (S): C 173.755 173.755 172.444 1.311 RESID 565 (S): CA 58.266 58.266 57.947 0.319 RESID 565 (S): CB 64.077 64.077 63.687 0.390 RESID 565 (S): H 8.186 8.186 7.914 0.272 N HA C CA CB H RESID 504 (V): 0.929 -0.041 0.296 -0.891 0.282 0.157 RESID 505 (Q): -1.334 -0.065 0.157 -0.364 -0.102 0.354 RESID 506 (I): 2.438 -0.049 0.327 -1.295 0.568 -0.301 RESID 507 (D): 5.660 0.072 ----- 0.022 -1.537 0.630 RESID 508 (P): ----- -0.220 -0.095 0.470 -0.294 ----- RESID 509 (Y): -2.856 0.121 -0.124 0.336 -0.404 0.134 RESID 510 (L): 3.584 0.593 0.288 -0.894 1.278 0.351 RESID 511 (E): 3.532 -0.397 ----- 0.828 -0.815 -0.293 RESID 512 (D): -1.773 -0.482 0.178 0.389 0.728 -0.366 RESID 513 (S): -0.164 0.125 0.652 -0.766 1.105 0.527 RESID 514 (L): 0.578 0.187 -0.227 -0.006 1.071 0.132 RESID 515 (C): -1.690 -0.591 1.035 1.158 3.995 0.103 RESID 516 (H): 2.758 0.182 -0.127 -0.275 2.129 0.762 RESID 517 (I): 3.157 0.387 0.311 -0.863 -2.007 1.511 RESID 518 (C): 1.824 0.469 1.442 0.009 3.481 0.386 RESID 519 (S): 2.147 0.140 0.198 0.395 1.199 -0.857 RESID 520 (S): -1.319 0.354 -0.863 -0.688 1.518 0.336 RESID 521 (Q): -1.094 0.145 ----- -1.083 -0.273 -0.215 RESID 522 (P): ----- -0.299 -1.791 1.021 0.412 ----- RESID 523 (G): -0.580 ----- ----- 3.222 ----- 0.811 RESID 524 (P): ----- 0.245 -0.003 -0.380 0.758 ----- RESID 525 (F): -2.265 0.394 0.068 -1.041 -0.972 0.565 RESID 526 (F): 1.871 -0.315 1.237 0.739 -0.147 0.939 RESID 527 (C): 0.344 -0.139 -0.436 1.751 1.560 -0.733 RESID 528 (R): -0.591 -0.390 -0.808 1.183 1.332 0.256 RESID 529 (D): 2.563 -0.285 0.494 2.005 1.538 0.834 RESID 530 (Q): 1.398 -0.134 1.444 0.875 0.686 0.103 RESID 531 (V): -5.437 0.414 0.097 -2.020 -0.584 -0.255 RESID 532 (C): 4.954 -0.037 -1.806 1.111 3.008 0.550 RESID 533 (F): 8.044 -0.017 0.744 0.949 0.897 -0.248 RESID 534 (K): -3.776 -0.328 -1.287 -1.097 1.531 -1.095 RESID 535 (Y): 0.162 -0.475 0.373 2.128 0.162 -1.702 RESID 536 (F): 0.492 1.241 1.773 0.036 1.105 0.396 RESID 537 (C): -1.607 0.567 -0.165 -0.567 2.795 0.943 RESID 538 (R): -1.919 -0.318 0.381 -0.095 0.133 0.300 RESID 539 (S): 0.951 0.083 2.241 0.968 -0.070 -0.052 RESID 540 (C): 5.264 -0.142 1.399 2.996 4.461 1.170 RESID 541 (W): -1.212 -0.876 1.982 1.885 -1.181 0.655 RESID 542 (H): -0.628 0.046 0.918 -0.666 0.372 0.087 RESID 543 (W): 1.267 -0.067 -0.545 0.762 -1.134 -0.013 RESID 544 (R): -2.054 -0.494 -2.022 -1.075 0.675 -0.060 RESID 545 (H): -6.007 -0.474 -1.859 2.671 -3.480 -0.230 RESID 546 (S): -2.275 0.295 0.141 0.159 0.498 -0.134 RESID 547 (M): -1.166 0.024 -0.051 0.735 -0.021 -0.370 RESID 548 (E): -3.884 -0.311 -0.284 0.538 -0.304 -0.094 RESID 549 (G): 2.803 ----- -0.205 0.269 ----- 0.153 RESID 550 (L): -1.446 -0.511 -0.376 0.390 1.345 0.357 RESID 551 (R): -3.036 0.349 0.646 0.409 0.906 -0.986 RESID 552 (H): -1.357 0.045 1.423 0.652 0.677 0.397 RESID 553 (H): 1.128 0.177 0.412 -0.931 1.054 -0.371 RESID 554 (S): 0.073 0.245 ----- -1.451 -1.246 0.257 RESID 555 (P): ----- -0.600 -0.101 0.953 -0.244 ----- RESID 556 (L): -1.054 0.308 -0.214 -0.839 1.406 0.627 RESID 557 (M): 2.017 0.293 0.764 0.585 -1.153 0.271 RESID 558 (R): 1.004 0.193 ----- -0.389 -0.035 0.414 RESID 559 (N): ----- 0.138 ----- -1.737 0.062 ----- RESID 560 (Q): 0.091 0.025 0.193 -0.163 0.540 -0.250 RESID 561 (K): -2.326 -0.162 0.032 0.718 -0.647 -0.148 RESID 562 (N): -0.026 -0.096 0.891 -0.096 -0.723 0.087 RESID 563 (R): -0.804 -0.155 1.198 1.109 -0.909 0.086 RESID 564 (D): -1.479 0.002 -0.623 -0.862 -0.355 -0.142 RESID 565 (S): 2.964 -0.064 1.311 0.319 0.390 0.272 DATA CS_STAT_INFO N RMS: 2.669 ppm Count: 57 Average Difference: -0.155 +/- 2.688 ppm DATA CS_STAT_INFO HA RMS: 0.409 ppm Count: 65 Average Difference: 0.020 +/- 0.412 ppm DATA CS_STAT_INFO C RMS: 0.939 ppm Count: 56 Average Difference: -0.203 +/- 0.925 ppm DATA CS_STAT_INFO CA RMS: 1.122 ppm Count: 63 Average Difference: -0.234 +/- 1.106 ppm DATA CS_STAT_INFO CB RMS: 1.438 ppm Count: 61 Average Difference: -0.440 +/- 1.381 ppm DATA CS_STAT_INFO HN RMS: 0.568 ppm Count: 57 Average Difference: -0.123 +/- 0.559 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.572 -0.039 RESID 503 (P): C 176.777 176.777 176.427 0.350 RESID 503 (P): CA 62.962 62.962 62.256 0.706 RESID 503 (P): CB 32.403 32.403 32.675 -0.272 RESID 504 (V): N 120.734 120.734 120.525 0.209 RESID 504 (V): HA 4.102 4.102 4.110 -0.008 RESID 504 (V): C 175.887 175.887 175.742 0.145 RESID 504 (V): CA 62.483 62.483 63.208 -0.725 RESID 504 (V): CB 32.864 32.864 31.811 1.053 RESID 504 (V): H 8.290 8.290 8.217 0.073 RESID 505 (Q): N 125.069 125.069 125.857 -0.788 RESID 505 (Q): HA 4.430 4.430 4.802 -0.372 RESID 505 (Q): C 175.207 175.207 174.727 0.480 RESID 505 (Q): CA 55.476 55.476 54.915 0.561 RESID 505 (Q): CB 29.918 29.918 31.827 -1.909 RESID 505 (Q): H 8.450 8.450 8.448 0.002 RESID 506 (I): N 123.121 123.121 118.009 5.112 RESID 506 (I): HA 4.303 4.303 4.830 -0.527 RESID 506 (I): C 175.607 175.607 174.497 1.110 RESID 506 (I): CA 60.346 60.346 60.375 -0.029 RESID 506 (I): CB 39.046 39.046 40.797 -1.751 RESID 506 (I): H 8.259 8.259 8.610 -0.351 RESID 507 (D): N 126.258 126.258 121.301 4.957 RESID 507 (D): HA 4.909 4.909 4.845 0.064 RESID 507 (D): CA 51.929 51.929 52.682 -0.753 RESID 507 (D): CB 41.712 41.712 41.596 0.117 RESID 507 (D): H 8.419 8.419 8.423 -0.004 RESID 508 (P): HA 4.304 4.304 4.420 -0.116 RESID 508 (P): C 176.539 176.539 176.823 -0.284 RESID 508 (P): CA 63.271 63.271 62.311 0.960 RESID 508 (P): CB 32.117 32.117 32.106 0.011 RESID 509 (Y): N 119.278 119.278 116.585 2.693 RESID 509 (Y): HA 4.486 4.486 4.396 0.090 RESID 509 (Y): C 175.814 175.814 174.603 1.211 RESID 509 (Y): CA 57.945 57.945 58.396 -0.451 RESID 509 (Y): CB 37.723 37.723 38.636 -0.913 RESID 509 (Y): H 8.218 8.218 7.866 0.352 RESID 510 (L): N 122.827 122.827 119.510 3.317 RESID 510 (L): HA 4.254 4.254 4.520 -0.266 RESID 510 (L): C 176.689 176.689 176.423 0.266 RESID 510 (L): CA 54.934 54.934 54.594 0.340 RESID 510 (L): CB 42.647 42.647 44.795 -2.148 RESID 510 (L): H 7.655 7.655 7.065 0.590 RESID 511 (E): N 120.110 120.110 122.549 -2.439 RESID 511 (E): HA 4.234 4.234 4.267 -0.033 RESID 511 (E): CA 55.912 55.912 56.706 -0.794 RESID 511 (E): CB 31.398 31.398 30.222 1.176 RESID 511 (E): H 8.223 8.223 8.665 -0.442 RESID 512 (D): N 120.430 120.430 119.160 1.270 RESID 512 (D): HA 4.439 4.439 4.659 -0.220 RESID 512 (D): C 175.742 175.742 175.852 -0.110 RESID 512 (D): CA 54.405 54.405 53.400 1.005 RESID 512 (D): CB 40.977 40.977 41.779 -0.802 RESID 512 (D): H 8.258 8.258 7.866 0.392 RESID 513 (S): N 116.712 116.712 115.177 1.535 RESID 513 (S): HA 4.282 4.282 4.089 0.193 RESID 513 (S): C 174.628 174.628 173.671 0.957 RESID 513 (S): CA 57.783 57.783 58.050 -0.267 RESID 513 (S): CB 64.481 64.481 63.029 1.452 RESID 513 (S): H 8.004 8.004 7.859 0.145 RESID 514 (L): N 124.291 124.291 123.337 0.954 RESID 514 (L): HA 4.360 4.360 4.199 0.161 RESID 514 (L): C 176.422 176.422 175.622 0.800 RESID 514 (L): CA 54.896 54.896 55.109 -0.213 RESID 514 (L): CB 43.711 43.711 43.127 0.584 RESID 514 (L): H 8.248 8.248 8.015 0.233 RESID 515 (C): N 121.802 121.802 125.739 -3.937 RESID 515 (C): HA 3.818 3.818 4.459 -0.641 RESID 515 (C): C 177.418 177.418 175.823 1.595 RESID 515 (C): CA 60.542 60.542 59.698 0.844 RESID 515 (C): CB 31.859 31.859 27.692 4.167 RESID 515 (C): H 8.418 8.418 8.356 0.062 RESID 516 (H): N 129.671 129.671 127.385 2.286 RESID 516 (H): HA 4.497 4.497 4.347 0.150 RESID 516 (H): C 175.845 175.845 176.334 -0.489 RESID 516 (H): CA 58.672 58.672 59.132 -0.460 RESID 516 (H): CB 31.910 31.910 30.123 1.787 RESID 516 (H): H 9.149 9.149 8.439 0.710 RESID 517 (I): N 121.766 121.766 117.836 3.930 RESID 517 (I): HA 4.170 4.170 3.849 0.321 RESID 517 (I): C 177.448 177.448 178.213 -0.765 RESID 517 (I): CA 61.900 61.900 63.142 -1.242 RESID 517 (I): CB 35.256 35.256 37.200 -1.944 RESID 517 (I): H 9.347 9.347 7.741 1.606 RESID 518 (C): N 118.774 118.774 116.594 2.180 RESID 518 (C): HA 4.772 4.772 4.347 0.425 RESID 518 (C): C 176.883 176.883 175.723 1.160 RESID 518 (C): CA 59.309 59.309 59.272 0.037 RESID 518 (C): CB 31.994 31.994 26.562 5.432 RESID 518 (C): H 8.564 8.564 8.214 0.350 RESID 519 (S): N 116.362 116.362 115.173 1.189 RESID 519 (S): HA 4.403 4.403 4.256 0.147 RESID 519 (S): C 174.258 174.258 173.983 0.275 RESID 519 (S): CA 60.236 60.236 59.969 0.267 RESID 519 (S): CB 62.727 62.727 61.472 1.255 RESID 519 (S): H 7.619 7.619 8.633 -1.014 RESID 520 (S): N 113.506 113.506 114.254 -0.748 RESID 520 (S): HA 4.832 4.832 4.567 0.265 RESID 520 (S): C 172.953 172.953 173.049 -0.096 RESID 520 (S): CA 58.849 58.849 58.945 -0.096 RESID 520 (S): CB 65.701 65.701 64.306 1.395 RESID 520 (S): H 8.328 8.328 8.062 0.266 RESID 521 (Q): N 118.652 118.652 117.777 0.875 RESID 521 (Q): HA 4.932 4.932 4.728 0.204 RESID 521 (Q): CA 52.845 52.845 53.569 -0.724 RESID 521 (Q): CB 30.606 30.606 28.858 1.748 RESID 521 (Q): H 7.416 7.416 7.729 -0.313 RESID 522 (P): HA 4.415 4.415 4.623 -0.208 RESID 522 (P): C 175.086 175.086 176.720 -1.634 RESID 522 (P): CA 63.782 63.782 62.711 1.071 RESID 522 (P): CB 32.536 32.536 32.096 0.440 RESID 523 (G): N 110.217 110.217 108.623 1.594 RESID 523 (G): CA 46.095 46.095 42.806 3.289 RESID 523 (G): H 8.909 8.909 8.163 0.746 RESID 524 (P): HA 4.457 4.457 4.272 0.185 RESID 524 (P): C 176.040 176.040 176.045 -0.005 RESID 524 (P): CA 63.115 63.115 63.727 -0.612 RESID 524 (P): CB 32.830 32.830 31.928 0.902 RESID 525 (F): N 116.223 116.223 118.642 -2.419 RESID 525 (F): HA 5.039 5.039 4.667 0.372 RESID 525 (F): C 174.437 174.437 174.183 0.254 RESID 525 (F): CA 56.080 56.080 56.917 -0.837 RESID 525 (F): CB 39.780 39.780 41.591 -1.811 RESID 525 (F): H 8.148 8.148 7.815 0.333 RESID 526 (F): N 125.861 125.861 123.359 2.502 RESID 526 (F): HA 5.102 5.102 5.436 -0.334 RESID 526 (F): C 175.221 175.221 174.080 1.141 RESID 526 (F): CA 56.865 56.865 56.236 0.629 RESID 526 (F): CB 41.661 41.661 41.992 -0.331 RESID 526 (F): H 9.522 9.522 8.595 0.927 RESID 527 (C): N 128.663 128.663 128.197 0.466 RESID 527 (C): HA 4.931 4.931 5.097 -0.166 RESID 527 (C): C 174.052 174.052 174.520 -0.468 RESID 527 (C): CA 58.267 58.267 56.587 1.680 RESID 527 (C): CB 31.075 31.075 29.455 1.620 RESID 527 (C): H 7.723 7.723 8.336 -0.613 RESID 528 (R): N 125.354 125.354 125.955 -0.601 RESID 528 (R): HA 4.148 4.148 4.600 -0.452 RESID 528 (R): C 175.406 175.406 176.225 -0.819 RESID 528 (R): CA 55.971 55.971 55.029 0.942 RESID 528 (R): CB 31.165 31.165 29.882 1.283 RESID 528 (R): H 8.866 8.866 8.598 0.268 RESID 529 (D): N 124.001 124.001 121.253 2.748 RESID 529 (D): HA 4.203 4.203 4.460 -0.257 RESID 529 (D): C 178.105 178.105 176.546 1.559 RESID 529 (D): CA 56.288 56.288 54.244 2.044 RESID 529 (D): CB 43.574 43.574 42.036 1.538 RESID 529 (D): H 8.198 8.198 7.418 0.780 RESID 530 (Q): N 125.372 125.372 121.009 4.363 RESID 530 (Q): HA 3.894 3.894 4.021 -0.127 RESID 530 (Q): C 177.471 177.471 177.177 0.294 RESID 530 (Q): CA 59.159 59.159 58.046 1.113 RESID 530 (Q): CB 28.731 28.731 28.477 0.254 RESID 530 (Q): H 8.746 8.746 8.563 0.183 RESID 531 (V): N 113.137 113.137 117.563 -4.426 RESID 531 (V): HA 4.282 4.282 3.806 0.476 RESID 531 (V): C 176.295 176.295 176.886 -0.591 RESID 531 (V): CA 63.324 63.324 65.198 -1.873 RESID 531 (V): CB 31.457 31.457 32.269 -0.812 RESID 531 (V): H 8.659 8.659 8.542 0.117 RESID 532 (C): N 121.034 121.034 115.785 5.249 RESID 532 (C): HA 4.568 4.568 4.535 0.033 RESID 532 (C): C 172.994 172.994 174.746 -1.752 RESID 532 (C): CA 60.437 60.437 60.956 -0.519 RESID 532 (C): CB 31.856 31.856 28.022 3.834 RESID 532 (C): H 8.023 8.023 7.447 0.576 RESID 533 (F): N 129.389 129.389 118.683 10.706 RESID 533 (F): HA 4.197 4.197 4.127 0.070 RESID 533 (F): C 174.830 174.830 174.149 0.681 RESID 533 (F): CA 59.754 59.754 59.042 0.712 RESID 533 (F): CB 38.260 38.260 37.357 0.903 RESID 533 (F): H 7.928 7.928 8.296 -0.368 RESID 534 (K): N 113.676 113.676 116.343 -2.667 RESID 534 (K): HA 4.466 4.466 4.728 -0.262 RESID 534 (K): C 173.055 173.055 174.339 -1.284 RESID 534 (K): CA 54.068 54.068 54.133 -0.065 RESID 534 (K): CB 37.800 37.800 36.815 0.985 RESID 534 (K): H 6.430 6.430 7.497 -1.067 RESID 535 (Y): N 117.686 117.686 117.749 -0.063 RESID 535 (Y): HA 5.165 5.165 5.342 -0.177 RESID 535 (Y): C 175.888 175.888 175.407 0.481 RESID 535 (Y): CA 58.593 58.593 57.374 1.219 RESID 535 (Y): CB 40.020 40.020 39.925 0.095 RESID 535 (Y): H 7.145 7.145 8.750 -1.605 RESID 536 (F): N 117.497 117.497 118.416 -0.919 RESID 536 (F): HA 6.399 6.399 5.242 1.157 RESID 536 (F): C 177.127 177.127 175.368 1.759 RESID 536 (F): CA 57.056 57.056 56.850 0.206 RESID 536 (F): CB 45.217 45.217 43.853 1.364 RESID 536 (F): H 9.608 9.608 9.277 0.331 RESID 537 (C): N 119.624 119.624 120.901 -1.277 RESID 537 (C): HA 5.499 5.499 5.042 0.457 RESID 537 (C): C 176.128 176.128 176.183 -0.055 RESID 537 (C): CA 58.097 58.097 58.430 -0.333 RESID 537 (C): CB 32.306 32.306 29.803 2.503 RESID 537 (C): H 9.777 9.777 9.066 0.711 RESID 538 (R): N 120.573 120.573 122.360 -1.787 RESID 538 (R): HA 3.791 3.791 4.053 -0.262 RESID 538 (R): C 178.403 178.403 178.024 0.379 RESID 538 (R): CA 60.937 60.937 60.927 0.010 RESID 538 (R): CB 30.392 30.392 30.220 0.172 RESID 538 (R): H 9.375 9.375 9.116 0.259 RESID 539 (S): N 114.562 114.562 113.357 1.205 RESID 539 (S): HA 4.491 4.491 4.398 0.093 RESID 539 (S): C 178.610 178.610 176.308 2.302 RESID 539 (S): CA 62.159 62.159 61.167 0.992 RESID 539 (S): CB 62.934 62.934 63.047 -0.113 RESID 539 (S): H 8.549 8.549 8.642 -0.093 RESID 540 (C): N 126.990 126.990 121.874 5.116 RESID 540 (C): HA 4.454 4.454 4.596 -0.142 RESID 540 (C): C 178.546 178.546 177.106 1.440 RESID 540 (C): CA 65.024 65.024 61.921 3.103 RESID 540 (C): CB 30.747 30.747 26.384 4.364 RESID 540 (C): H 9.534 9.534 8.371 1.163 RESID 541 (W): N 121.037 121.037 121.952 -0.915 RESID 541 (W): HA 3.319 3.319 4.205 -0.886 RESID 541 (W): C 179.671 179.671 178.470 1.201 RESID 541 (W): CA 62.783 62.783 60.762 2.021 RESID 541 (W): CB 27.747 27.747 28.916 -1.169 RESID 541 (W): H 9.632 9.632 8.973 0.659 RESID 542 (H): N 119.251 119.251 119.901 -0.650 RESID 542 (H): HA 4.330 4.330 4.304 0.026 RESID 542 (H): C 177.291 177.291 175.806 1.485 RESID 542 (H): CA 59.909 59.909 60.307 -0.398 RESID 542 (H): CB 30.594 30.594 30.145 0.449 RESID 542 (H): H 8.073 8.073 7.905 0.168 RESID 543 (W): N 121.212 121.212 119.797 1.415 RESID 543 (W): HA 4.231 4.231 4.313 -0.082 RESID 543 (W): C 178.256 178.256 178.722 -0.466 RESID 543 (W): CA 60.959 60.959 60.007 0.952 RESID 543 (W): CB 28.593 28.593 29.739 -1.146 RESID 543 (W): H 8.200 8.200 8.091 0.109 RESID 544 (R): N 118.044 118.044 120.101 -2.057 RESID 544 (R): HA 3.199 3.199 3.573 -0.374 RESID 544 (R): C 176.093 176.093 178.000 -1.907 RESID 544 (R): CA 57.149 57.149 58.138 -0.989 RESID 544 (R): CB 29.942 29.942 29.203 0.739 RESID 544 (R): H 8.194 8.194 8.238 -0.044 RESID 545 (H): N 109.049 109.049 114.842 -5.793 RESID 545 (H): HA 3.781 3.781 4.272 -0.491 RESID 545 (H): C 173.247 173.247 174.956 -1.709 RESID 545 (H): CA 58.848 58.848 56.020 2.828 RESID 545 (H): CB 25.314 25.314 28.809 -3.495 RESID 545 (H): H 7.410 7.410 7.529 -0.119 RESID 546 (S): N 112.353 112.353 114.230 -1.877 RESID 546 (S): HA 4.336 4.336 4.056 0.280 RESID 546 (S): C 174.714 174.714 174.600 0.114 RESID 546 (S): CA 59.042 59.042 59.059 -0.017 RESID 546 (S): CB 63.464 63.464 63.046 0.418 RESID 546 (S): H 6.948 6.948 7.053 -0.105 RESID 547 (M): N 121.366 121.366 121.388 -0.022 RESID 547 (M): HA 4.188 4.188 4.243 -0.055 RESID 547 (M): C 175.421 175.421 176.198 -0.777 RESID 547 (M): CA 55.504 55.504 54.364 1.141 RESID 547 (M): CB 33.318 33.318 32.350 0.968 RESID 547 (M): H 6.821 6.821 7.343 -0.522 RESID 548 (E): N 122.898 122.898 123.862 -0.964 RESID 548 (E): HA 3.807 3.807 4.082 -0.275 RESID 548 (E): C 176.918 176.918 177.251 -0.333 RESID 548 (E): CA 58.746 58.746 58.092 0.654 RESID 548 (E): CB 29.505 29.505 29.835 -0.330 RESID 548 (E): H 8.515 8.515 8.525 -0.010 RESID 549 (G): N 112.898 112.898 109.835 3.063 RESID 549 (G): C 174.645 174.645 174.848 -0.203 RESID 549 (G): CA 45.411 45.411 45.109 0.302 RESID 549 (G): H 8.950 8.950 8.794 0.156 RESID 550 (L): N 118.164 118.164 119.649 -1.485 RESID 550 (L): HA 3.928 3.928 4.423 -0.495 RESID 550 (L): C 177.030 177.030 177.337 -0.307 RESID 550 (L): CA 54.291 54.291 53.849 0.442 RESID 550 (L): CB 42.968 42.968 41.604 1.364 RESID 550 (L): H 7.702 7.702 7.323 0.379 RESID 551 (R): N 115.914 115.914 118.870 -2.956 RESID 551 (R): HA 4.405 4.405 4.065 0.340 RESID 551 (R): C 177.206 177.206 176.476 0.730 RESID 551 (R): CA 58.406 58.406 57.949 0.457 RESID 551 (R): CB 30.360 30.360 29.506 0.854 RESID 551 (R): H 7.299 7.299 8.280 -0.981 RESID 552 (H): N 113.766 113.766 115.114 -1.348 RESID 552 (H): HA 4.692 4.692 4.725 -0.033 RESID 552 (H): C 175.959 175.959 174.527 1.432 RESID 552 (H): CA 56.223 56.223 54.974 1.250 RESID 552 (H): CB 30.228 30.228 29.191 1.037 RESID 552 (H): H 8.480 8.480 8.199 0.281 RESID 553 (H): N 122.502 122.502 120.596 1.906 RESID 553 (H): HA 4.459 4.459 4.408 0.051 RESID 553 (H): C 174.820 174.820 174.402 0.418 RESID 553 (H): CA 55.553 55.553 56.150 -0.597 RESID 553 (H): CB 31.320 31.320 30.578 0.742 RESID 553 (H): H 6.954 6.954 7.376 -0.422 RESID 554 (S): N 117.586 117.586 116.155 1.431 RESID 554 (S): HA 5.128 5.128 4.872 0.256 RESID 554 (S): CA 55.199 55.199 55.390 -0.191 RESID 554 (S): CB 64.833 64.833 65.330 -0.497 RESID 554 (S): H 8.668 8.668 8.197 0.471 RESID 555 (P): HA 4.296 4.296 4.884 -0.588 RESID 555 (P): C 176.447 176.447 177.293 -0.846 RESID 555 (P): CA 63.029 63.029 62.354 0.675 RESID 555 (P): CB 31.779 31.779 32.222 -0.443 RESID 556 (L): N 123.469 123.469 116.877 6.592 RESID 556 (L): HA 4.788 4.788 4.679 0.109 RESID 556 (L): C 176.176 176.176 177.008 -0.832 RESID 556 (L): CA 54.247 54.247 53.753 0.494 RESID 556 (L): CB 44.237 44.237 40.580 3.657 RESID 556 (L): H 8.802 8.802 8.070 0.732 RESID 557 (M): N 122.362 122.362 120.453 1.909 RESID 557 (M): HA 4.983 4.983 4.381 0.602 RESID 557 (M): C 175.983 175.983 176.308 -0.325 RESID 557 (M): CA 54.641 54.641 55.296 -0.655 RESID 557 (M): CB 34.181 34.181 32.568 1.613 RESID 557 (M): H 8.624 8.624 7.459 1.165 RESID 558 (R): N 123.450 123.450 125.614 -2.164 RESID 558 (R): HA 4.302 4.302 4.423 -0.121 RESID 558 (R): CA 56.545 56.545 56.127 0.418 RESID 558 (R): CB 31.139 31.139 30.911 0.228 RESID 558 (R): H 8.901 8.901 8.461 0.440 RESID 559 (N): HA 4.642 4.642 4.509 0.133 RESID 559 (N): CA 53.286 53.286 54.438 -1.153 RESID 559 (N): CB 38.877 38.877 38.950 -0.073 RESID 560 (Q): N 121.173 121.173 117.932 3.241 RESID 560 (Q): HA 4.308 4.308 4.109 0.199 RESID 560 (Q): C 175.883 175.883 174.508 1.375 RESID 560 (Q): CA 56.023 56.023 56.191 -0.168 RESID 560 (Q): CB 29.702 29.702 27.103 2.599 RESID 560 (Q): H 8.284 8.284 8.243 0.041 RESID 561 (K): N 122.223 122.223 121.122 1.101 RESID 561 (K): HA 4.267 4.267 4.239 0.028 RESID 561 (K): C 176.349 176.349 176.846 -0.497 RESID 561 (K): CA 56.659 56.659 56.261 0.398 RESID 561 (K): CB 32.966 32.966 33.055 -0.089 RESID 561 (K): H 8.350 8.350 7.943 0.407 RESID 562 (N): N 119.683 119.683 121.443 -1.760 RESID 562 (N): HA 4.681 4.681 4.673 0.008 RESID 562 (N): C 175.298 175.298 175.269 0.029 RESID 562 (N): CA 53.375 53.375 53.087 0.288 RESID 562 (N): CB 38.920 38.920 39.187 -0.267 RESID 562 (N): H 8.440 8.440 8.408 0.032 RESID 563 (R): N 121.405 121.405 120.562 0.843 RESID 563 (R): HA 4.315 4.315 4.265 0.050 RESID 563 (R): C 176.088 176.088 176.160 -0.072 RESID 563 (R): CA 56.489 56.489 56.577 -0.088 RESID 563 (R): CB 30.775 30.775 30.775 -0.000 RESID 563 (R): H 8.333 8.333 8.478 -0.145 RESID 564 (D): N 121.203 121.203 123.377 -2.174 RESID 564 (D): HA 4.667 4.667 4.640 0.027 RESID 564 (D): C 176.148 176.148 175.721 0.427 RESID 564 (D): CA 54.597 54.597 54.797 -0.200 RESID 564 (D): CB 41.249 41.249 41.278 -0.029 RESID 564 (D): H 8.387 8.387 8.802 -0.415 RESID 565 (S): N 116.058 116.058 113.027 3.031 RESID 565 (S): HA 4.528 4.528 4.573 -0.045 RESID 565 (S): C 173.755 173.755 173.511 0.244 RESID 565 (S): CA 58.266 58.266 57.471 0.795 RESID 565 (S): CB 64.077 64.077 64.757 -0.680 RESID 565 (S): H 8.186 8.186 7.723 0.463 N HA C CA CB H RESID 504 (V): 0.209 -0.008 0.145 -0.725 1.053 0.073 RESID 505 (Q): -0.788 -0.372 0.480 0.561 -1.909 0.002 RESID 506 (I): 5.112 -0.527 1.110 -0.029 -1.751 -0.351 RESID 507 (D): 4.957 0.064 ----- -0.753 0.117 -0.004 RESID 508 (P): ----- -0.116 -0.284 0.960 0.011 ----- RESID 509 (Y): 2.693 0.090 1.211 -0.451 -0.913 0.352 RESID 510 (L): 3.317 -0.266 0.266 0.340 -2.148 0.590 RESID 511 (E): -2.439 -0.033 ----- -0.794 1.176 -0.442 RESID 512 (D): 1.270 -0.220 -0.110 1.005 -0.802 0.392 RESID 513 (S): 1.535 0.193 0.957 -0.267 1.452 0.145 RESID 514 (L): 0.954 0.161 0.800 -0.213 0.584 0.233 RESID 515 (C): -3.937 -0.641 1.595 0.844 4.167 0.062 RESID 516 (H): 2.286 0.150 -0.489 -0.460 1.787 0.710 RESID 517 (I): 3.930 0.321 -0.765 -1.242 -1.944 1.606 RESID 518 (C): 2.180 0.425 1.160 0.037 5.432 0.350 RESID 519 (S): 1.189 0.147 0.275 0.267 1.255 -1.014 RESID 520 (S): -0.748 0.265 -0.096 -0.096 1.395 0.266 RESID 521 (Q): 0.875 0.204 ----- -0.724 1.748 -0.313 RESID 522 (P): ----- -0.208 -1.634 1.071 0.440 ----- RESID 523 (G): 1.594 ----- ----- 3.289 ----- 0.746 RESID 524 (P): ----- 0.185 -0.005 -0.612 0.902 ----- RESID 525 (F): -2.419 0.372 0.254 -0.837 -1.811 0.333 RESID 526 (F): 2.502 -0.334 1.141 0.629 -0.331 0.927 RESID 527 (C): 0.466 -0.166 -0.468 1.680 1.620 -0.613 RESID 528 (R): -0.601 -0.452 -0.819 0.942 1.283 0.268 RESID 529 (D): 2.748 -0.257 1.559 2.044 1.538 0.780 RESID 530 (Q): 4.363 -0.127 0.294 1.113 0.254 0.183 RESID 531 (V): -4.426 0.476 -0.591 -1.873 -0.812 0.117 RESID 532 (C): 5.249 0.033 -1.752 -0.519 3.834 0.576 RESID 533 (F): 10.706 0.070 0.681 0.712 0.903 -0.368 RESID 534 (K): -2.667 -0.262 -1.284 -0.065 0.985 -1.067 RESID 535 (Y): -0.063 -0.177 0.481 1.219 0.095 -1.605 RESID 536 (F): -0.919 1.157 1.759 0.206 1.364 0.331 RESID 537 (C): -1.277 0.457 -0.055 -0.333 2.503 0.711 RESID 538 (R): -1.787 -0.262 0.379 0.010 0.172 0.259 RESID 539 (S): 1.205 0.093 2.302 0.992 -0.113 -0.093 RESID 540 (C): 5.116 -0.142 1.440 3.103 4.364 1.163 RESID 541 (W): -0.915 -0.886 1.201 2.021 -1.169 0.659 RESID 542 (H): -0.650 0.026 1.485 -0.398 0.449 0.168 RESID 543 (W): 1.415 -0.082 -0.466 0.952 -1.146 0.109 RESID 544 (R): -2.057 -0.374 -1.907 -0.989 0.739 -0.044 RESID 545 (H): -5.793 -0.491 -1.709 2.828 -3.495 -0.119 RESID 546 (S): -1.877 0.280 0.114 -0.017 0.418 -0.105 RESID 547 (M): -0.022 -0.055 -0.777 1.141 0.968 -0.522 RESID 548 (E): -0.964 -0.275 -0.333 0.654 -0.330 -0.010 RESID 549 (G): 3.063 ----- -0.203 0.302 ----- 0.156 RESID 550 (L): -1.485 -0.495 -0.307 0.442 1.364 0.379 RESID 551 (R): -2.956 0.340 0.730 0.457 0.854 -0.981 RESID 552 (H): -1.348 -0.033 1.432 1.250 1.037 0.281 RESID 553 (H): 1.906 0.051 0.418 -0.597 0.742 -0.422 RESID 554 (S): 1.431 0.256 ----- -0.191 -0.497 0.471 RESID 555 (P): ----- -0.588 -0.846 0.675 -0.443 ----- RESID 556 (L): 6.592 0.109 -0.832 0.494 3.657 0.732 RESID 557 (M): 1.909 0.602 -0.325 -0.655 1.613 1.165 RESID 558 (R): -2.164 -0.121 ----- 0.418 0.228 0.440 RESID 559 (N): ----- 0.133 ----- -1.153 -0.073 ----- RESID 560 (Q): 3.241 0.199 1.375 -0.168 2.599 0.041 RESID 561 (K): 1.101 0.028 -0.497 0.398 -0.089 0.407 RESID 562 (N): -1.760 0.008 0.029 0.288 -0.267 0.032 RESID 563 (R): 0.843 0.050 -0.072 -0.088 -0.000 -0.145 RESID 564 (D): -2.174 0.027 0.427 -0.200 -0.029 -0.415 RESID 565 (S): 3.031 -0.045 0.244 0.795 -0.680 0.463 DATA CS_STAT_INFO N RMS: 3.028 ppm Count: 57 Average Difference: -0.750 +/- 2.960 ppm DATA CS_STAT_INFO HA RMS: 0.398 ppm Count: 65 Average Difference: 0.028 +/- 0.401 ppm DATA CS_STAT_INFO C RMS: 0.958 ppm Count: 56 Average Difference: -0.169 +/- 0.951 ppm DATA CS_STAT_INFO CA RMS: 1.046 ppm Count: 63 Average Difference: -0.324 +/- 1.003 ppm DATA CS_STAT_INFO CB RMS: 1.711 ppm Count: 61 Average Difference: -0.559 +/- 1.631 ppm DATA CS_STAT_INFO HN RMS: 0.582 ppm Count: 57 Average Difference: -0.141 +/- 0.570 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.656 -0.123 RESID 503 (P): C 176.777 176.777 176.080 0.697 RESID 503 (P): CA 62.962 62.962 62.645 0.317 RESID 503 (P): CB 32.403 32.403 32.814 -0.411 RESID 504 (V): N 120.734 120.734 121.007 -0.273 RESID 504 (V): HA 4.102 4.102 4.294 -0.192 RESID 504 (V): C 175.887 175.887 176.021 -0.134 RESID 504 (V): CA 62.483 62.483 62.245 0.238 RESID 504 (V): CB 32.864 32.864 34.273 -1.409 RESID 504 (V): H 8.290 8.290 8.212 0.078 RESID 505 (Q): N 125.069 125.069 127.362 -2.293 RESID 505 (Q): HA 4.430 4.430 4.405 0.025 RESID 505 (Q): C 175.207 175.207 175.723 -0.516 RESID 505 (Q): CA 55.476 55.476 57.309 -1.833 RESID 505 (Q): CB 29.918 29.918 29.343 0.575 RESID 505 (Q): H 8.450 8.450 8.624 -0.174 RESID 506 (I): N 123.121 123.121 117.244 5.877 RESID 506 (I): HA 4.303 4.303 4.201 0.102 RESID 506 (I): C 175.607 175.607 173.663 1.944 RESID 506 (I): CA 60.346 60.346 61.082 -0.736 RESID 506 (I): CB 39.046 39.046 39.201 -0.155 RESID 506 (I): H 8.259 8.259 7.413 0.846 RESID 507 (D): N 126.258 126.258 127.227 -0.969 RESID 507 (D): HA 4.909 4.909 4.846 0.063 RESID 507 (D): CA 51.929 51.929 51.523 0.406 RESID 507 (D): CB 41.712 41.712 41.875 -0.163 RESID 507 (D): H 8.419 8.419 8.138 0.281 RESID 508 (P): HA 4.304 4.304 4.178 0.126 RESID 508 (P): C 176.539 176.539 176.288 0.251 RESID 508 (P): CA 63.271 63.271 62.859 0.412 RESID 508 (P): CB 32.117 32.117 31.986 0.131 RESID 509 (Y): N 119.278 119.278 113.315 5.963 RESID 509 (Y): HA 4.486 4.486 4.035 0.452 RESID 509 (Y): C 175.814 175.814 174.442 1.372 RESID 509 (Y): CA 57.945 57.945 59.453 -1.508 RESID 509 (Y): CB 37.723 37.723 35.803 1.920 RESID 509 (Y): H 8.218 8.218 8.223 -0.005 RESID 510 (L): N 122.827 122.827 117.881 4.946 RESID 510 (L): HA 4.254 4.254 4.568 -0.314 RESID 510 (L): C 176.689 176.689 175.909 0.780 RESID 510 (L): CA 54.934 54.934 54.472 0.462 RESID 510 (L): CB 42.647 42.647 44.906 -2.259 RESID 510 (L): H 7.655 7.655 7.509 0.146 RESID 511 (E): N 120.110 120.110 122.117 -2.007 RESID 511 (E): HA 4.234 4.234 4.406 -0.172 RESID 511 (E): CA 55.912 55.912 57.327 -1.415 RESID 511 (E): CB 31.398 31.398 30.879 0.519 RESID 511 (E): H 8.223 8.223 9.019 -0.796 RESID 512 (D): N 120.430 120.430 122.307 -1.877 RESID 512 (D): HA 4.439 4.439 4.776 -0.337 RESID 512 (D): C 175.742 175.742 175.054 0.688 RESID 512 (D): CA 54.405 54.405 53.464 0.941 RESID 512 (D): CB 40.977 40.977 39.744 1.233 RESID 512 (D): H 8.258 8.258 8.520 -0.262 RESID 513 (S): N 116.712 116.712 117.108 -0.396 RESID 513 (S): HA 4.282 4.282 4.520 -0.238 RESID 513 (S): C 174.628 174.628 173.860 0.768 RESID 513 (S): CA 57.783 57.783 57.659 0.124 RESID 513 (S): CB 64.481 64.481 63.875 0.606 RESID 513 (S): H 8.004 8.004 7.822 0.182 RESID 514 (L): N 124.291 124.291 125.382 -1.091 RESID 514 (L): HA 4.360 4.360 4.287 0.073 RESID 514 (L): C 176.422 176.422 176.651 -0.229 RESID 514 (L): CA 54.896 54.896 54.708 0.188 RESID 514 (L): CB 43.711 43.711 42.210 1.501 RESID 514 (L): H 8.248 8.248 8.509 -0.261 RESID 515 (C): N 121.802 121.802 124.609 -2.807 RESID 515 (C): HA 3.818 3.818 4.472 -0.654 RESID 515 (C): C 177.418 177.418 176.807 0.611 RESID 515 (C): CA 60.542 60.542 58.848 1.694 RESID 515 (C): CB 31.859 31.859 27.720 4.139 RESID 515 (C): H 8.418 8.418 8.534 -0.116 RESID 516 (H): N 129.671 129.671 127.838 1.833 RESID 516 (H): HA 4.497 4.497 4.393 0.104 RESID 516 (H): C 175.845 175.845 174.938 0.907 RESID 516 (H): CA 58.672 58.672 57.266 1.406 RESID 516 (H): CB 31.910 31.910 28.776 3.134 RESID 516 (H): H 9.149 9.149 9.210 -0.061 RESID 517 (I): N 121.766 121.766 118.257 3.509 RESID 517 (I): HA 4.170 4.170 3.740 0.430 RESID 517 (I): C 177.448 177.448 177.337 0.111 RESID 517 (I): CA 61.900 61.900 61.937 -0.037 RESID 517 (I): CB 35.256 35.256 37.107 -1.851 RESID 517 (I): H 9.347 9.347 7.459 1.888 RESID 518 (C): N 118.774 118.774 114.545 4.229 RESID 518 (C): HA 4.772 4.772 4.535 0.237 RESID 518 (C): C 176.883 176.883 175.707 1.176 RESID 518 (C): CA 59.309 59.309 58.575 0.734 RESID 518 (C): CB 31.994 31.994 29.623 2.371 RESID 518 (C): H 8.564 8.564 8.135 0.429 RESID 519 (S): N 116.362 116.362 116.410 -0.048 RESID 519 (S): HA 4.403 4.403 4.155 0.248 RESID 519 (S): C 174.258 174.258 174.401 -0.143 RESID 519 (S): CA 60.236 60.236 59.337 0.899 RESID 519 (S): CB 62.727 62.727 61.470 1.257 RESID 519 (S): H 7.619 7.619 8.779 -1.160 RESID 520 (S): N 113.506 113.506 113.875 -0.369 RESID 520 (S): HA 4.832 4.832 4.433 0.399 RESID 520 (S): C 172.953 172.953 173.790 -0.837 RESID 520 (S): CA 58.849 58.849 58.667 0.182 RESID 520 (S): CB 65.701 65.701 64.293 1.408 RESID 520 (S): H 8.328 8.328 8.135 0.193 RESID 521 (Q): N 118.652 118.652 118.276 0.376 RESID 521 (Q): HA 4.932 4.932 4.791 0.141 RESID 521 (Q): CA 52.845 52.845 53.632 -0.787 RESID 521 (Q): CB 30.606 30.606 29.166 1.440 RESID 521 (Q): H 7.416 7.416 7.752 -0.336 RESID 522 (P): HA 4.415 4.415 4.931 -0.516 RESID 522 (P): C 175.086 175.086 177.031 -1.945 RESID 522 (P): CA 63.782 63.782 62.567 1.215 RESID 522 (P): CB 32.536 32.536 32.351 0.185 RESID 523 (G): N 110.217 110.217 109.565 0.652 RESID 523 (G): CA 46.095 46.095 42.881 3.214 RESID 523 (G): H 8.909 8.909 8.051 0.858 RESID 524 (P): HA 4.457 4.457 4.147 0.310 RESID 524 (P): C 176.040 176.040 176.128 -0.088 RESID 524 (P): CA 63.115 63.115 63.251 -0.136 RESID 524 (P): CB 32.830 32.830 32.183 0.647 RESID 525 (F): N 116.223 116.223 118.742 -2.519 RESID 525 (F): HA 5.039 5.039 4.582 0.457 RESID 525 (F): C 174.437 174.437 174.565 -0.128 RESID 525 (F): CA 56.080 56.080 57.519 -1.439 RESID 525 (F): CB 39.780 39.780 40.127 -0.347 RESID 525 (F): H 8.148 8.148 7.541 0.607 RESID 526 (F): N 125.861 125.861 123.803 2.058 RESID 526 (F): HA 5.102 5.102 5.636 -0.534 RESID 526 (F): C 175.221 175.221 174.290 0.931 RESID 526 (F): CA 56.865 56.865 56.282 0.583 RESID 526 (F): CB 41.661 41.661 42.166 -0.506 RESID 526 (F): H 9.522 9.522 8.533 0.989 RESID 527 (C): N 128.663 128.663 127.977 0.686 RESID 527 (C): HA 4.931 4.931 5.123 -0.192 RESID 527 (C): C 174.052 174.052 174.629 -0.577 RESID 527 (C): CA 58.267 58.267 56.620 1.647 RESID 527 (C): CB 31.075 31.075 29.740 1.335 RESID 527 (C): H 7.723 7.723 8.465 -0.742 RESID 528 (R): N 125.354 125.354 125.694 -0.340 RESID 528 (R): HA 4.148 4.148 4.685 -0.537 RESID 528 (R): C 175.406 175.406 176.284 -0.878 RESID 528 (R): CA 55.971 55.971 55.092 0.879 RESID 528 (R): CB 31.165 31.165 30.074 1.091 RESID 528 (R): H 8.866 8.866 8.632 0.234 RESID 529 (D): N 124.001 124.001 121.626 2.375 RESID 529 (D): HA 4.203 4.203 4.507 -0.304 RESID 529 (D): C 178.105 178.105 177.164 0.941 RESID 529 (D): CA 56.288 56.288 53.934 2.354 RESID 529 (D): CB 43.574 43.574 42.491 1.083 RESID 529 (D): H 8.198 8.198 7.442 0.756 RESID 530 (Q): N 125.372 125.372 121.620 3.752 RESID 530 (Q): HA 3.894 3.894 3.996 -0.102 RESID 530 (Q): C 177.471 177.471 176.530 0.941 RESID 530 (Q): CA 59.159 59.159 57.806 1.353 RESID 530 (Q): CB 28.731 28.731 28.322 0.409 RESID 530 (Q): H 8.746 8.746 8.587 0.159 RESID 531 (V): N 113.137 113.137 118.332 -5.195 RESID 531 (V): HA 4.282 4.282 3.957 0.325 RESID 531 (V): C 176.295 176.295 177.227 -0.932 RESID 531 (V): CA 63.324 63.324 65.529 -2.205 RESID 531 (V): CB 31.457 31.457 32.115 -0.658 RESID 531 (V): H 8.659 8.659 8.755 -0.096 RESID 532 (C): N 121.034 121.034 116.938 4.096 RESID 532 (C): HA 4.568 4.568 4.714 -0.146 RESID 532 (C): C 172.994 172.994 174.552 -1.558 RESID 532 (C): CA 60.437 60.437 60.517 -0.080 RESID 532 (C): CB 31.856 31.856 28.715 3.141 RESID 532 (C): H 8.023 8.023 7.525 0.498 RESID 533 (F): N 129.389 129.389 119.913 9.476 RESID 533 (F): HA 4.197 4.197 4.097 0.100 RESID 533 (F): C 174.830 174.830 174.192 0.638 RESID 533 (F): CA 59.754 59.754 58.843 0.911 RESID 533 (F): CB 38.260 38.260 37.544 0.716 RESID 533 (F): H 7.928 7.928 8.200 -0.272 RESID 534 (K): N 113.676 113.676 117.792 -4.116 RESID 534 (K): HA 4.466 4.466 4.632 -0.166 RESID 534 (K): C 173.055 173.055 174.550 -1.495 RESID 534 (K): CA 54.068 54.068 54.418 -0.350 RESID 534 (K): CB 37.800 37.800 35.878 1.922 RESID 534 (K): H 6.430 6.430 7.596 -1.165 RESID 535 (Y): N 117.686 117.686 118.007 -0.321 RESID 535 (Y): HA 5.165 5.165 5.626 -0.461 RESID 535 (Y): C 175.888 175.888 176.001 -0.113 RESID 535 (Y): CA 58.593 58.593 56.217 2.376 RESID 535 (Y): CB 40.020 40.020 39.612 0.408 RESID 535 (Y): H 7.145 7.145 8.556 -1.411 RESID 536 (F): N 117.497 117.497 117.169 0.328 RESID 536 (F): HA 6.399 6.399 5.089 1.310 RESID 536 (F): C 177.127 177.127 175.201 1.926 RESID 536 (F): CA 57.056 57.056 56.898 0.158 RESID 536 (F): CB 45.217 45.217 44.126 1.091 RESID 536 (F): H 9.608 9.608 9.149 0.459 RESID 537 (C): N 119.624 119.624 120.517 -0.893 RESID 537 (C): HA 5.499 5.499 4.960 0.539 RESID 537 (C): C 176.128 176.128 176.172 -0.044 RESID 537 (C): CA 58.097 58.097 58.429 -0.332 RESID 537 (C): CB 32.306 32.306 29.633 2.673 RESID 537 (C): H 9.777 9.777 9.180 0.597 RESID 538 (R): N 120.573 120.573 123.731 -3.158 RESID 538 (R): HA 3.791 3.791 3.818 -0.027 RESID 538 (R): C 178.403 178.403 177.683 0.720 RESID 538 (R): CA 60.937 60.937 60.806 0.131 RESID 538 (R): CB 30.392 30.392 30.392 -0.000 RESID 538 (R): H 9.375 9.375 9.172 0.203 RESID 539 (S): N 114.562 114.562 113.112 1.450 RESID 539 (S): HA 4.491 4.491 4.340 0.151 RESID 539 (S): C 178.610 178.610 175.880 2.730 RESID 539 (S): CA 62.159 62.159 60.991 1.168 RESID 539 (S): CB 62.934 62.934 62.612 0.321 RESID 539 (S): H 8.549 8.549 8.794 -0.245 RESID 540 (C): N 126.990 126.990 121.799 5.191 RESID 540 (C): HA 4.454 4.454 4.537 -0.083 RESID 540 (C): C 178.546 178.546 177.171 1.375 RESID 540 (C): CA 65.024 65.024 61.980 3.045 RESID 540 (C): CB 30.747 30.747 26.284 4.463 RESID 540 (C): H 9.534 9.534 8.276 1.258 RESID 541 (W): N 121.037 121.037 122.091 -1.054 RESID 541 (W): HA 3.319 3.319 4.174 -0.855 RESID 541 (W): C 179.671 179.671 177.968 1.703 RESID 541 (W): CA 62.783 62.783 61.291 1.492 RESID 541 (W): CB 27.747 27.747 28.975 -1.228 RESID 541 (W): H 9.632 9.632 8.948 0.684 RESID 542 (H): N 119.251 119.251 117.585 1.666 RESID 542 (H): HA 4.330 4.330 4.397 -0.067 RESID 542 (H): C 177.291 177.291 177.989 -0.698 RESID 542 (H): CA 59.909 59.909 59.815 0.094 RESID 542 (H): CB 30.594 30.594 29.441 1.153 RESID 542 (H): H 8.073 8.073 7.907 0.166 RESID 543 (W): N 121.212 121.212 121.499 -0.287 RESID 543 (W): HA 4.231 4.231 4.283 -0.052 RESID 543 (W): C 178.256 178.256 178.017 0.239 RESID 543 (W): CA 60.959 60.959 61.033 -0.074 RESID 543 (W): CB 28.593 28.593 29.649 -1.056 RESID 543 (W): H 8.200 8.200 8.562 -0.362 RESID 544 (R): N 118.044 118.044 119.135 -1.091 RESID 544 (R): HA 3.199 3.199 3.441 -0.242 RESID 544 (R): C 176.093 176.093 178.233 -2.140 RESID 544 (R): CA 57.149 57.149 57.419 -0.270 RESID 544 (R): CB 29.942 29.942 29.297 0.645 RESID 544 (R): H 8.194 8.194 8.044 0.150 RESID 545 (H): N 109.049 109.049 116.502 -7.453 RESID 545 (H): HA 3.781 3.781 4.165 -0.384 RESID 545 (H): C 173.247 173.247 176.468 -3.221 RESID 545 (H): CA 58.848 58.848 57.739 1.109 RESID 545 (H): CB 25.314 25.314 29.346 -4.032 RESID 545 (H): H 7.410 7.410 7.963 -0.553 RESID 546 (S): N 112.353 112.353 115.456 -3.103 RESID 546 (S): HA 4.336 4.336 4.143 0.193 RESID 546 (S): C 174.714 174.714 174.521 0.193 RESID 546 (S): CA 59.042 59.042 59.567 -0.525 RESID 546 (S): CB 63.464 63.464 63.090 0.374 RESID 546 (S): H 6.948 6.948 7.574 -0.626 RESID 547 (M): N 121.366 121.366 121.362 0.004 RESID 547 (M): HA 4.188 4.188 4.075 0.113 RESID 547 (M): C 175.421 175.421 175.693 -0.272 RESID 547 (M): CA 55.504 55.504 56.105 -0.601 RESID 547 (M): CB 33.318 33.318 32.674 0.644 RESID 547 (M): H 6.821 6.821 7.155 -0.334 RESID 548 (E): N 122.898 122.898 123.727 -0.829 RESID 548 (E): HA 3.807 3.807 4.009 -0.202 RESID 548 (E): C 176.918 176.918 177.400 -0.482 RESID 548 (E): CA 58.746 58.746 58.343 0.403 RESID 548 (E): CB 29.505 29.505 29.636 -0.131 RESID 548 (E): H 8.515 8.515 8.603 -0.088 RESID 549 (G): N 112.898 112.898 110.913 1.985 RESID 549 (G): C 174.645 174.645 174.826 -0.181 RESID 549 (G): CA 45.411 45.411 45.062 0.348 RESID 549 (G): H 8.950 8.950 8.833 0.117 RESID 550 (L): N 118.164 118.164 119.667 -1.503 RESID 550 (L): HA 3.928 3.928 4.300 -0.372 RESID 550 (L): C 177.030 177.030 177.479 -0.449 RESID 550 (L): CA 54.291 54.291 53.859 0.432 RESID 550 (L): CB 42.968 42.968 41.609 1.359 RESID 550 (L): H 7.702 7.702 7.613 0.089 RESID 551 (R): N 115.914 115.914 118.515 -2.601 RESID 551 (R): HA 4.405 4.405 4.260 0.145 RESID 551 (R): C 177.206 177.206 176.528 0.678 RESID 551 (R): CA 58.406 58.406 57.736 0.670 RESID 551 (R): CB 30.360 30.360 29.633 0.727 RESID 551 (R): H 7.299 7.299 8.266 -0.967 RESID 552 (H): N 113.766 113.766 114.678 -0.912 RESID 552 (H): HA 4.692 4.692 4.754 -0.062 RESID 552 (H): C 175.959 175.959 174.905 1.054 RESID 552 (H): CA 56.223 56.223 55.021 1.202 RESID 552 (H): CB 30.228 30.228 29.371 0.857 RESID 552 (H): H 8.480 8.480 7.977 0.503 RESID 553 (H): N 122.502 122.502 120.402 2.100 RESID 553 (H): HA 4.459 4.459 4.356 0.103 RESID 553 (H): C 174.820 174.820 174.472 0.348 RESID 553 (H): CA 55.553 55.553 56.229 -0.676 RESID 553 (H): CB 31.320 31.320 30.549 0.770 RESID 553 (H): H 6.954 6.954 7.400 -0.446 RESID 554 (S): N 117.586 117.586 116.340 1.246 RESID 554 (S): HA 5.128 5.128 4.959 0.169 RESID 554 (S): CA 55.199 55.199 55.691 -0.492 RESID 554 (S): CB 64.833 64.833 65.071 -0.238 RESID 554 (S): H 8.668 8.668 8.378 0.290 RESID 555 (P): HA 4.296 4.296 5.022 -0.726 RESID 555 (P): C 176.447 176.447 177.238 -0.791 RESID 555 (P): CA 63.029 63.029 62.424 0.605 RESID 555 (P): CB 31.779 31.779 32.115 -0.336 RESID 556 (L): N 123.469 123.469 120.425 3.044 RESID 556 (L): HA 4.788 4.788 4.662 0.126 RESID 556 (L): C 176.176 176.176 176.853 -0.677 RESID 556 (L): CA 54.247 54.247 55.130 -0.883 RESID 556 (L): CB 44.237 44.237 42.328 1.909 RESID 556 (L): H 8.802 8.802 7.893 0.909 RESID 557 (M): N 122.362 122.362 118.854 3.508 RESID 557 (M): HA 4.983 4.983 4.730 0.253 RESID 557 (M): C 175.983 175.983 175.699 0.284 RESID 557 (M): CA 54.641 54.641 54.459 0.182 RESID 557 (M): CB 34.181 34.181 35.544 -1.363 RESID 557 (M): H 8.624 8.624 8.138 0.486 RESID 558 (R): N 123.450 123.450 123.466 -0.016 RESID 558 (R): HA 4.302 4.302 4.360 -0.058 RESID 558 (R): CA 56.545 56.545 56.708 -0.163 RESID 558 (R): CB 31.139 31.139 30.910 0.230 RESID 558 (R): H 8.901 8.901 8.419 0.482 RESID 559 (N): HA 4.642 4.642 4.850 -0.208 RESID 559 (N): CA 53.286 53.286 53.569 -0.283 RESID 559 (N): CB 38.877 38.877 39.651 -0.774 RESID 560 (Q): N 121.173 121.173 122.821 -1.648 RESID 560 (Q): HA 4.308 4.308 4.529 -0.221 RESID 560 (Q): C 175.883 175.883 174.897 0.986 RESID 560 (Q): CA 56.023 56.023 55.164 0.859 RESID 560 (Q): CB 29.702 29.702 31.420 -1.718 RESID 560 (Q): H 8.284 8.284 8.246 0.038 RESID 561 (K): N 122.223 122.223 120.333 1.890 RESID 561 (K): HA 4.267 4.267 4.277 -0.010 RESID 561 (K): C 176.349 176.349 176.515 -0.166 RESID 561 (K): CA 56.659 56.659 56.254 0.405 RESID 561 (K): CB 32.966 32.966 32.879 0.087 RESID 561 (K): H 8.350 8.350 8.642 -0.292 RESID 562 (N): N 119.683 119.683 119.180 0.503 RESID 562 (N): HA 4.681 4.681 4.592 0.089 RESID 562 (N): C 175.298 175.298 175.049 0.249 RESID 562 (N): CA 53.375 53.375 53.585 -0.210 RESID 562 (N): CB 38.920 38.920 38.625 0.295 RESID 562 (N): H 8.440 8.440 7.875 0.565 RESID 563 (R): N 121.405 121.405 122.318 -0.913 RESID 563 (R): HA 4.315 4.315 4.461 -0.146 RESID 563 (R): C 176.088 176.088 176.537 -0.449 RESID 563 (R): CA 56.489 56.489 55.600 0.889 RESID 563 (R): CB 30.775 30.775 30.609 0.166 RESID 563 (R): H 8.333 8.333 8.361 -0.028 RESID 564 (D): N 121.203 121.203 120.550 0.653 RESID 564 (D): HA 4.667 4.667 4.554 0.113 RESID 564 (D): C 176.148 176.148 176.413 -0.265 RESID 564 (D): CA 54.597 54.597 55.098 -0.501 RESID 564 (D): CB 41.249 41.249 41.584 -0.334 RESID 564 (D): H 8.387 8.387 8.569 -0.182 RESID 565 (S): N 116.058 116.058 115.338 0.720 RESID 565 (S): HA 4.528 4.528 4.559 -0.031 RESID 565 (S): C 173.755 173.755 174.770 -1.015 RESID 565 (S): CA 58.266 58.266 57.537 0.729 RESID 565 (S): CB 64.077 64.077 64.449 -0.372 RESID 565 (S): H 8.186 8.186 7.721 0.465 N HA C CA CB H RESID 504 (V): -0.273 -0.192 -0.134 0.238 -1.409 0.078 RESID 505 (Q): -2.293 0.025 -0.516 -1.833 0.575 -0.174 RESID 506 (I): 5.877 0.102 1.944 -0.736 -0.155 0.846 RESID 507 (D): -0.969 0.063 ----- 0.406 -0.163 0.281 RESID 508 (P): ----- 0.126 0.251 0.412 0.131 ----- RESID 509 (Y): 5.963 0.452 1.372 -1.508 1.920 -0.005 RESID 510 (L): 4.946 -0.314 0.780 0.462 -2.259 0.146 RESID 511 (E): -2.007 -0.172 ----- -1.415 0.519 -0.796 RESID 512 (D): -1.877 -0.337 0.688 0.941 1.233 -0.262 RESID 513 (S): -0.396 -0.238 0.768 0.124 0.606 0.182 RESID 514 (L): -1.091 0.073 -0.229 0.188 1.501 -0.261 RESID 515 (C): -2.807 -0.654 0.611 1.694 4.139 -0.116 RESID 516 (H): 1.833 0.104 0.907 1.406 3.134 -0.061 RESID 517 (I): 3.509 0.430 0.111 -0.037 -1.851 1.888 RESID 518 (C): 4.229 0.237 1.176 0.734 2.371 0.429 RESID 519 (S): -0.048 0.248 -0.143 0.899 1.257 -1.160 RESID 520 (S): -0.369 0.399 -0.837 0.182 1.408 0.193 RESID 521 (Q): 0.376 0.141 ----- -0.787 1.440 -0.336 RESID 522 (P): ----- -0.516 -1.945 1.215 0.185 ----- RESID 523 (G): 0.652 ----- ----- 3.214 ----- 0.858 RESID 524 (P): ----- 0.310 -0.088 -0.136 0.647 ----- RESID 525 (F): -2.519 0.457 -0.128 -1.439 -0.347 0.607 RESID 526 (F): 2.058 -0.534 0.931 0.583 -0.506 0.989 RESID 527 (C): 0.686 -0.192 -0.577 1.647 1.335 -0.742 RESID 528 (R): -0.340 -0.537 -0.878 0.879 1.091 0.234 RESID 529 (D): 2.375 -0.304 0.941 2.354 1.083 0.756 RESID 530 (Q): 3.752 -0.102 0.941 1.353 0.409 0.159 RESID 531 (V): -5.195 0.325 -0.932 -2.205 -0.658 -0.096 RESID 532 (C): 4.096 -0.146 -1.558 -0.080 3.141 0.498 RESID 533 (F): 9.476 0.100 0.638 0.911 0.716 -0.272 RESID 534 (K): -4.116 -0.166 -1.495 -0.350 1.922 -1.165 RESID 535 (Y): -0.321 -0.461 -0.113 2.376 0.408 -1.411 RESID 536 (F): 0.328 1.310 1.926 0.158 1.091 0.459 RESID 537 (C): -0.893 0.539 -0.044 -0.332 2.673 0.597 RESID 538 (R): -3.158 -0.027 0.720 0.131 -0.000 0.203 RESID 539 (S): 1.450 0.151 2.730 1.168 0.321 -0.245 RESID 540 (C): 5.191 -0.083 1.375 3.045 4.463 1.258 RESID 541 (W): -1.054 -0.855 1.703 1.492 -1.228 0.684 RESID 542 (H): 1.666 -0.067 -0.698 0.094 1.153 0.166 RESID 543 (W): -0.287 -0.052 0.239 -0.074 -1.056 -0.362 RESID 544 (R): -1.091 -0.242 -2.140 -0.270 0.645 0.150 RESID 545 (H): -7.453 -0.384 -3.221 1.109 -4.032 -0.553 RESID 546 (S): -3.103 0.193 0.193 -0.525 0.374 -0.626 RESID 547 (M): 0.004 0.113 -0.272 -0.601 0.644 -0.334 RESID 548 (E): -0.829 -0.202 -0.482 0.403 -0.131 -0.088 RESID 549 (G): 1.985 ----- -0.181 0.348 ----- 0.117 RESID 550 (L): -1.503 -0.372 -0.449 0.432 1.359 0.089 RESID 551 (R): -2.601 0.145 0.678 0.670 0.727 -0.967 RESID 552 (H): -0.912 -0.062 1.054 1.202 0.857 0.503 RESID 553 (H): 2.100 0.103 0.348 -0.676 0.770 -0.446 RESID 554 (S): 1.246 0.169 ----- -0.492 -0.238 0.290 RESID 555 (P): ----- -0.726 -0.791 0.605 -0.336 ----- RESID 556 (L): 3.044 0.126 -0.677 -0.883 1.909 0.909 RESID 557 (M): 3.508 0.253 0.284 0.182 -1.363 0.486 RESID 558 (R): -0.016 -0.058 ----- -0.163 0.230 0.482 RESID 559 (N): ----- -0.208 ----- -0.283 -0.774 ----- RESID 560 (Q): -1.648 -0.221 0.986 0.859 -1.718 0.038 RESID 561 (K): 1.890 -0.010 -0.166 0.405 0.087 -0.292 RESID 562 (N): 0.503 0.089 0.249 -0.210 0.295 0.565 RESID 563 (R): -0.913 -0.146 -0.449 0.889 0.166 -0.028 RESID 564 (D): 0.653 0.113 -0.265 -0.501 -0.334 -0.182 RESID 565 (S): 0.720 -0.031 -1.015 0.729 -0.372 0.465 DATA CS_STAT_INFO N RMS: 2.944 ppm Count: 57 Average Difference: -0.422 +/- 2.939 ppm DATA CS_STAT_INFO HA RMS: 0.401 ppm Count: 65 Average Difference: 0.035 +/- 0.402 ppm DATA CS_STAT_INFO C RMS: 1.059 ppm Count: 56 Average Difference: -0.086 +/- 1.065 ppm DATA CS_STAT_INFO CA RMS: 1.092 ppm Count: 63 Average Difference: -0.332 +/- 1.048 ppm DATA CS_STAT_INFO CB RMS: 1.516 ppm Count: 61 Average Difference: -0.485 +/- 1.448 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 57 Average Difference: -0.081 +/- 0.608 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.670 -0.137 RESID 503 (P): C 176.777 176.777 176.789 -0.012 RESID 503 (P): CA 62.962 62.962 62.331 0.631 RESID 503 (P): CB 32.403 32.403 32.444 -0.041 RESID 504 (V): N 120.734 120.734 117.883 2.851 RESID 504 (V): HA 4.102 4.102 4.275 -0.173 RESID 504 (V): C 175.887 175.887 175.805 0.082 RESID 504 (V): CA 62.483 62.483 61.737 0.746 RESID 504 (V): CB 32.864 32.864 32.766 0.098 RESID 504 (V): H 8.290 8.290 8.056 0.234 RESID 505 (Q): N 125.069 125.069 122.968 2.101 RESID 505 (Q): HA 4.430 4.430 4.422 0.008 RESID 505 (Q): C 175.207 175.207 175.098 0.109 RESID 505 (Q): CA 55.476 55.476 55.907 -0.431 RESID 505 (Q): CB 29.918 29.918 29.141 0.777 RESID 505 (Q): H 8.450 8.450 8.394 0.056 RESID 506 (I): N 123.121 123.121 125.650 -2.529 RESID 506 (I): HA 4.303 4.303 4.230 0.073 RESID 506 (I): C 175.607 175.607 174.126 1.481 RESID 506 (I): CA 60.346 60.346 60.413 -0.068 RESID 506 (I): CB 39.046 39.046 40.946 -1.900 RESID 506 (I): H 8.259 8.259 8.329 -0.070 RESID 507 (D): N 126.258 126.258 126.824 -0.566 RESID 507 (D): HA 4.909 4.909 4.843 0.066 RESID 507 (D): CA 51.929 51.929 53.062 -1.133 RESID 507 (D): CB 41.712 41.712 41.304 0.408 RESID 507 (D): H 8.419 8.419 8.363 0.056 RESID 508 (P): HA 4.304 4.304 4.271 0.033 RESID 508 (P): C 176.539 176.539 176.522 0.017 RESID 508 (P): CA 63.271 63.271 64.151 -0.880 RESID 508 (P): CB 32.117 32.117 31.629 0.488 RESID 509 (Y): N 119.278 119.278 115.739 3.539 RESID 509 (Y): HA 4.486 4.486 4.560 -0.074 RESID 509 (Y): C 175.814 175.814 175.047 0.767 RESID 509 (Y): CA 57.945 57.945 57.701 0.244 RESID 509 (Y): CB 37.723 37.723 38.174 -0.451 RESID 509 (Y): H 8.218 8.218 7.717 0.501 RESID 510 (L): N 122.827 122.827 117.376 5.451 RESID 510 (L): HA 4.254 4.254 5.011 -0.757 RESID 510 (L): C 176.689 176.689 175.803 0.886 RESID 510 (L): CA 54.934 54.934 53.141 1.793 RESID 510 (L): CB 42.647 42.647 45.758 -3.111 RESID 510 (L): H 7.655 7.655 7.285 0.370 RESID 511 (E): N 120.110 120.110 118.506 1.604 RESID 511 (E): HA 4.234 4.234 4.515 -0.281 RESID 511 (E): CA 55.912 55.912 56.052 -0.140 RESID 511 (E): CB 31.398 31.398 33.342 -1.944 RESID 511 (E): H 8.223 8.223 8.484 -0.261 RESID 512 (D): N 120.430 120.430 123.765 -3.335 RESID 512 (D): HA 4.439 4.439 4.732 -0.293 RESID 512 (D): C 175.742 175.742 175.193 0.549 RESID 512 (D): CA 54.405 54.405 53.654 0.751 RESID 512 (D): CB 40.977 40.977 39.567 1.410 RESID 512 (D): H 8.258 8.258 8.621 -0.363 RESID 513 (S): N 116.712 116.712 117.257 -0.545 RESID 513 (S): HA 4.282 4.282 4.389 -0.107 RESID 513 (S): C 174.628 174.628 173.921 0.707 RESID 513 (S): CA 57.783 57.783 58.258 -0.475 RESID 513 (S): CB 64.481 64.481 63.625 0.856 RESID 513 (S): H 8.004 8.004 8.066 -0.062 RESID 514 (L): N 124.291 124.291 126.430 -2.139 RESID 514 (L): HA 4.360 4.360 4.306 0.054 RESID 514 (L): C 176.422 176.422 175.474 0.948 RESID 514 (L): CA 54.896 54.896 54.556 0.340 RESID 514 (L): CB 43.711 43.711 43.402 0.309 RESID 514 (L): H 8.248 8.248 8.261 -0.013 RESID 515 (C): N 121.802 121.802 126.461 -4.659 RESID 515 (C): HA 3.818 3.818 4.307 -0.489 RESID 515 (C): C 177.418 177.418 175.726 1.692 RESID 515 (C): CA 60.542 60.542 59.256 1.286 RESID 515 (C): CB 31.859 31.859 26.679 5.180 RESID 515 (C): H 8.418 8.418 8.211 0.207 RESID 516 (H): N 129.671 129.671 127.115 2.556 RESID 516 (H): HA 4.497 4.497 4.391 0.106 RESID 516 (H): C 175.845 175.845 175.544 0.301 RESID 516 (H): CA 58.672 58.672 58.474 0.198 RESID 516 (H): CB 31.910 31.910 29.452 2.458 RESID 516 (H): H 9.149 9.149 8.781 0.368 RESID 517 (I): N 121.766 121.766 117.690 4.076 RESID 517 (I): HA 4.170 4.170 3.899 0.271 RESID 517 (I): C 177.448 177.448 177.347 0.101 RESID 517 (I): CA 61.900 61.900 62.590 -0.690 RESID 517 (I): CB 35.256 35.256 37.709 -2.453 RESID 517 (I): H 9.347 9.347 7.866 1.481 RESID 518 (C): N 118.774 118.774 114.782 3.992 RESID 518 (C): HA 4.772 4.772 4.555 0.217 RESID 518 (C): C 176.883 176.883 175.705 1.178 RESID 518 (C): CA 59.309 59.309 58.548 0.760 RESID 518 (C): CB 31.994 31.994 29.462 2.532 RESID 518 (C): H 8.564 8.564 8.245 0.319 RESID 519 (S): N 116.362 116.362 116.729 -0.367 RESID 519 (S): HA 4.403 4.403 4.104 0.299 RESID 519 (S): C 174.258 174.258 174.112 0.146 RESID 519 (S): CA 60.236 60.236 59.256 0.980 RESID 519 (S): CB 62.727 62.727 61.365 1.362 RESID 519 (S): H 7.619 7.619 8.770 -1.151 RESID 520 (S): N 113.506 113.506 113.072 0.434 RESID 520 (S): HA 4.832 4.832 4.525 0.307 RESID 520 (S): C 172.953 172.953 174.216 -1.263 RESID 520 (S): CA 58.849 58.849 58.711 0.138 RESID 520 (S): CB 65.701 65.701 64.915 0.786 RESID 520 (S): H 8.328 8.328 7.998 0.330 RESID 521 (Q): N 118.652 118.652 120.021 -1.369 RESID 521 (Q): HA 4.932 4.932 4.847 0.085 RESID 521 (Q): CA 52.845 52.845 53.184 -0.339 RESID 521 (Q): CB 30.606 30.606 30.885 -0.279 RESID 521 (Q): H 7.416 7.416 7.706 -0.290 RESID 522 (P): HA 4.415 4.415 4.729 -0.314 RESID 522 (P): C 175.086 175.086 176.851 -1.765 RESID 522 (P): CA 63.782 63.782 62.347 1.435 RESID 522 (P): CB 32.536 32.536 32.492 0.044 RESID 523 (G): N 110.217 110.217 109.834 0.383 RESID 523 (G): CA 46.095 46.095 42.910 3.185 RESID 523 (G): H 8.909 8.909 8.267 0.642 RESID 524 (P): HA 4.457 4.457 4.197 0.260 RESID 524 (P): C 176.040 176.040 176.255 -0.215 RESID 524 (P): CA 63.115 63.115 63.831 -0.716 RESID 524 (P): CB 32.830 32.830 31.965 0.865 RESID 525 (F): N 116.223 116.223 118.961 -2.738 RESID 525 (F): HA 5.039 5.039 5.042 -0.003 RESID 525 (F): C 174.437 174.437 174.811 -0.374 RESID 525 (F): CA 56.080 56.080 55.864 0.216 RESID 525 (F): CB 39.780 39.780 40.428 -0.648 RESID 525 (F): H 8.148 8.148 7.371 0.777 RESID 526 (F): N 125.861 125.861 124.520 1.341 RESID 526 (F): HA 5.102 5.102 5.646 -0.544 RESID 526 (F): C 175.221 175.221 174.116 1.105 RESID 526 (F): CA 56.865 56.865 56.062 0.803 RESID 526 (F): CB 41.661 41.661 42.595 -0.934 RESID 526 (F): H 9.522 9.522 8.435 1.087 RESID 527 (C): N 128.663 128.663 128.238 0.425 RESID 527 (C): HA 4.931 4.931 5.124 -0.193 RESID 527 (C): C 174.052 174.052 174.343 -0.291 RESID 527 (C): CA 58.267 58.267 56.523 1.744 RESID 527 (C): CB 31.075 31.075 29.613 1.462 RESID 527 (C): H 7.723 7.723 8.652 -0.929 RESID 528 (R): N 125.354 125.354 125.768 -0.414 RESID 528 (R): HA 4.148 4.148 4.424 -0.276 RESID 528 (R): C 175.406 175.406 176.243 -0.837 RESID 528 (R): CA 55.971 55.971 54.721 1.250 RESID 528 (R): CB 31.165 31.165 29.827 1.338 RESID 528 (R): H 8.866 8.866 8.768 0.098 RESID 529 (D): N 124.001 124.001 121.413 2.588 RESID 529 (D): HA 4.203 4.203 4.455 -0.252 RESID 529 (D): C 178.105 178.105 177.509 0.596 RESID 529 (D): CA 56.288 56.288 54.061 2.227 RESID 529 (D): CB 43.574 43.574 42.450 1.124 RESID 529 (D): H 8.198 8.198 7.372 0.826 RESID 530 (Q): N 125.372 125.372 122.085 3.287 RESID 530 (Q): HA 3.894 3.894 4.001 -0.107 RESID 530 (Q): C 177.471 177.471 176.339 1.132 RESID 530 (Q): CA 59.159 59.159 57.820 1.339 RESID 530 (Q): CB 28.731 28.731 28.269 0.462 RESID 530 (Q): H 8.746 8.746 8.526 0.220 RESID 531 (V): N 113.137 113.137 118.674 -5.537 RESID 531 (V): HA 4.282 4.282 3.899 0.383 RESID 531 (V): C 176.295 176.295 177.101 -0.806 RESID 531 (V): CA 63.324 63.324 64.813 -1.489 RESID 531 (V): CB 31.457 31.457 32.086 -0.628 RESID 531 (V): H 8.659 8.659 8.834 -0.175 RESID 532 (C): N 121.034 121.034 116.741 4.293 RESID 532 (C): HA 4.568 4.568 4.781 -0.213 RESID 532 (C): C 172.994 172.994 174.875 -1.881 RESID 532 (C): CA 60.437 60.437 59.696 0.741 RESID 532 (C): CB 31.856 31.856 29.078 2.778 RESID 532 (C): H 8.023 8.023 7.517 0.506 RESID 533 (F): N 129.389 129.389 119.921 9.468 RESID 533 (F): HA 4.197 4.197 4.279 -0.082 RESID 533 (F): C 174.830 174.830 174.401 0.429 RESID 533 (F): CA 59.754 59.754 58.886 0.868 RESID 533 (F): CB 38.260 38.260 37.490 0.770 RESID 533 (F): H 7.928 7.928 8.176 -0.248 RESID 534 (K): N 113.676 113.676 117.693 -4.017 RESID 534 (K): HA 4.466 4.466 4.599 -0.133 RESID 534 (K): C 173.055 173.055 174.425 -1.370 RESID 534 (K): CA 54.068 54.068 54.374 -0.306 RESID 534 (K): CB 37.800 37.800 36.138 1.662 RESID 534 (K): H 6.430 6.430 7.661 -1.231 RESID 535 (Y): N 117.686 117.686 118.076 -0.390 RESID 535 (Y): HA 5.165 5.165 5.727 -0.562 RESID 535 (Y): C 175.888 175.888 175.931 -0.043 RESID 535 (Y): CA 58.593 58.593 55.338 3.255 RESID 535 (Y): CB 40.020 40.020 39.655 0.365 RESID 535 (Y): H 7.145 7.145 8.470 -1.325 RESID 536 (F): N 117.497 117.497 117.642 -0.145 RESID 536 (F): HA 6.399 6.399 5.088 1.311 RESID 536 (F): C 177.127 177.127 175.493 1.634 RESID 536 (F): CA 57.056 57.056 56.945 0.111 RESID 536 (F): CB 45.217 45.217 43.852 1.365 RESID 536 (F): H 9.608 9.608 9.047 0.561 RESID 537 (C): N 119.624 119.624 120.984 -1.360 RESID 537 (C): HA 5.499 5.499 4.809 0.690 RESID 537 (C): C 176.128 176.128 176.791 -0.663 RESID 537 (C): CA 58.097 58.097 59.515 -1.418 RESID 537 (C): CB 32.306 32.306 29.436 2.870 RESID 537 (C): H 9.777 9.777 9.207 0.570 RESID 538 (R): N 120.573 120.573 121.737 -1.164 RESID 538 (R): HA 3.791 3.791 4.289 -0.498 RESID 538 (R): C 178.403 178.403 178.406 -0.003 RESID 538 (R): CA 60.937 60.937 60.672 0.265 RESID 538 (R): CB 30.392 30.392 30.247 0.145 RESID 538 (R): H 9.375 9.375 9.021 0.354 RESID 539 (S): N 114.562 114.562 113.520 1.042 RESID 539 (S): HA 4.491 4.491 4.375 0.116 RESID 539 (S): C 178.610 178.610 176.448 2.162 RESID 539 (S): CA 62.159 62.159 61.627 0.532 RESID 539 (S): CB 62.934 62.934 63.108 -0.174 RESID 539 (S): H 8.549 8.549 8.891 -0.342 RESID 540 (C): N 126.990 126.990 121.265 5.725 RESID 540 (C): HA 4.454 4.454 4.625 -0.171 RESID 540 (C): C 178.546 178.546 176.976 1.570 RESID 540 (C): CA 65.024 65.024 61.598 3.426 RESID 540 (C): CB 30.747 30.747 26.539 4.208 RESID 540 (C): H 9.534 9.534 8.418 1.116 RESID 541 (W): N 121.037 121.037 122.194 -1.157 RESID 541 (W): HA 3.319 3.319 4.286 -0.967 RESID 541 (W): C 179.671 179.671 178.607 1.064 RESID 541 (W): CA 62.783 62.783 61.042 1.741 RESID 541 (W): CB 27.747 27.747 29.163 -1.415 RESID 541 (W): H 9.632 9.632 9.117 0.515 RESID 542 (H): N 119.251 119.251 121.103 -1.852 RESID 542 (H): HA 4.330 4.330 4.327 0.003 RESID 542 (H): C 177.291 177.291 177.051 0.240 RESID 542 (H): CA 59.909 59.909 61.102 -1.194 RESID 542 (H): CB 30.594 30.594 29.934 0.660 RESID 542 (H): H 8.073 8.073 8.344 -0.271 RESID 543 (W): N 121.212 121.212 121.232 -0.020 RESID 543 (W): HA 4.231 4.231 4.239 -0.008 RESID 543 (W): C 178.256 178.256 177.754 0.502 RESID 543 (W): CA 60.959 60.959 61.462 -0.503 RESID 543 (W): CB 28.593 28.593 29.560 -0.967 RESID 543 (W): H 8.200 8.200 8.298 -0.098 RESID 544 (R): N 118.044 118.044 118.348 -0.304 RESID 544 (R): HA 3.199 3.199 3.612 -0.413 RESID 544 (R): C 176.093 176.093 178.058 -1.965 RESID 544 (R): CA 57.149 57.149 57.930 -0.781 RESID 544 (R): CB 29.942 29.942 29.307 0.635 RESID 544 (R): H 8.194 8.194 8.109 0.085 RESID 545 (H): N 109.049 109.049 114.426 -5.377 RESID 545 (H): HA 3.781 3.781 4.274 -0.493 RESID 545 (H): C 173.247 173.247 175.087 -1.840 RESID 545 (H): CA 58.848 58.848 56.318 2.530 RESID 545 (H): CB 25.314 25.314 29.037 -3.723 RESID 545 (H): H 7.410 7.410 7.707 -0.297 RESID 546 (S): N 112.353 112.353 115.049 -2.696 RESID 546 (S): HA 4.336 4.336 3.991 0.345 RESID 546 (S): C 174.714 174.714 174.365 0.349 RESID 546 (S): CA 59.042 59.042 59.967 -0.925 RESID 546 (S): CB 63.464 63.464 63.106 0.358 RESID 546 (S): H 6.948 6.948 7.172 -0.224 RESID 547 (M): N 121.366 121.366 122.794 -1.428 RESID 547 (M): HA 4.188 4.188 4.147 0.041 RESID 547 (M): C 175.421 175.421 175.477 -0.056 RESID 547 (M): CA 55.504 55.504 55.304 0.200 RESID 547 (M): CB 33.318 33.318 33.694 -0.376 RESID 547 (M): H 6.821 6.821 7.185 -0.364 RESID 548 (E): N 122.898 122.898 125.438 -2.540 RESID 548 (E): HA 3.807 3.807 4.080 -0.273 RESID 548 (E): C 176.918 176.918 177.110 -0.192 RESID 548 (E): CA 58.746 58.746 58.179 0.567 RESID 548 (E): CB 29.505 29.505 29.976 -0.471 RESID 548 (E): H 8.515 8.515 8.590 -0.075 RESID 549 (G): N 112.898 112.898 112.330 0.568 RESID 549 (G): C 174.645 174.645 174.675 -0.030 RESID 549 (G): CA 45.411 45.411 45.115 0.296 RESID 549 (G): H 8.950 8.950 8.754 0.196 RESID 550 (L): N 118.164 118.164 119.567 -1.403 RESID 550 (L): HA 3.928 3.928 4.286 -0.358 RESID 550 (L): C 177.030 177.030 177.518 -0.488 RESID 550 (L): CA 54.291 54.291 53.920 0.371 RESID 550 (L): CB 42.968 42.968 41.426 1.542 RESID 550 (L): H 7.702 7.702 7.344 0.358 RESID 551 (R): N 115.914 115.914 117.613 -1.699 RESID 551 (R): HA 4.405 4.405 4.042 0.363 RESID 551 (R): C 177.206 177.206 175.795 1.411 RESID 551 (R): CA 58.406 58.406 57.554 0.851 RESID 551 (R): CB 30.360 30.360 29.233 1.127 RESID 551 (R): H 7.299 7.299 8.156 -0.857 RESID 552 (H): N 113.766 113.766 114.643 -0.877 RESID 552 (H): HA 4.692 4.692 4.631 0.061 RESID 552 (H): C 175.959 175.959 175.156 0.803 RESID 552 (H): CA 56.223 56.223 55.803 0.420 RESID 552 (H): CB 30.228 30.228 29.610 0.618 RESID 552 (H): H 8.480 8.480 8.244 0.236 RESID 553 (H): N 122.502 122.502 120.883 1.619 RESID 553 (H): HA 4.459 4.459 4.365 0.094 RESID 553 (H): C 174.820 174.820 174.563 0.257 RESID 553 (H): CA 55.553 55.553 56.172 -0.619 RESID 553 (H): CB 31.320 31.320 30.535 0.785 RESID 553 (H): H 6.954 6.954 7.380 -0.426 RESID 554 (S): N 117.586 117.586 116.440 1.146 RESID 554 (S): HA 5.128 5.128 4.861 0.267 RESID 554 (S): CA 55.199 55.199 56.536 -1.337 RESID 554 (S): CB 64.833 64.833 66.015 -1.182 RESID 554 (S): H 8.668 8.668 8.407 0.261 RESID 555 (P): HA 4.296 4.296 4.202 0.094 RESID 555 (P): C 176.447 176.447 175.896 0.551 RESID 555 (P): CA 63.029 63.029 61.988 1.041 RESID 555 (P): CB 31.779 31.779 31.118 0.661 RESID 556 (L): N 123.469 123.469 126.666 -3.197 RESID 556 (L): HA 4.788 4.788 4.475 0.313 RESID 556 (L): C 176.176 176.176 176.846 -0.670 RESID 556 (L): CA 54.247 54.247 55.129 -0.882 RESID 556 (L): CB 44.237 44.237 43.196 1.041 RESID 556 (L): H 8.802 8.802 8.686 0.116 RESID 557 (M): N 122.362 122.362 119.061 3.301 RESID 557 (M): HA 4.983 4.983 4.871 0.112 RESID 557 (M): C 175.983 175.983 176.137 -0.154 RESID 557 (M): CA 54.641 54.641 53.990 0.651 RESID 557 (M): CB 34.181 34.181 35.714 -1.533 RESID 557 (M): H 8.624 8.624 8.249 0.375 RESID 558 (R): N 123.450 123.450 122.614 0.836 RESID 558 (R): HA 4.302 4.302 4.404 -0.102 RESID 558 (R): CA 56.545 56.545 56.201 0.344 RESID 558 (R): CB 31.139 31.139 30.683 0.456 RESID 558 (R): H 8.901 8.901 8.546 0.355 RESID 559 (N): HA 4.642 4.642 4.607 0.035 RESID 559 (N): CA 53.286 53.286 54.010 -0.723 RESID 559 (N): CB 38.877 38.877 38.630 0.247 RESID 560 (Q): N 121.173 121.173 119.748 1.425 RESID 560 (Q): HA 4.308 4.308 4.327 -0.019 RESID 560 (Q): C 175.883 175.883 176.219 -0.336 RESID 560 (Q): CA 56.023 56.023 55.536 0.487 RESID 560 (Q): CB 29.702 29.702 28.171 1.531 RESID 560 (Q): H 8.284 8.284 8.176 0.108 RESID 561 (K): N 122.223 122.223 124.512 -2.289 RESID 561 (K): HA 4.267 4.267 4.210 0.057 RESID 561 (K): C 176.349 176.349 176.977 -0.628 RESID 561 (K): CA 56.659 56.659 57.294 -0.635 RESID 561 (K): CB 32.966 32.966 33.121 -0.155 RESID 561 (K): H 8.350 8.350 8.665 -0.315 RESID 562 (N): N 119.683 119.683 115.018 4.665 RESID 562 (N): HA 4.681 4.681 4.824 -0.143 RESID 562 (N): C 175.298 175.298 174.770 0.528 RESID 562 (N): CA 53.375 53.375 53.023 0.352 RESID 562 (N): CB 38.920 38.920 40.156 -1.236 RESID 562 (N): H 8.440 8.440 7.654 0.786 RESID 563 (R): N 121.405 121.405 121.322 0.083 RESID 563 (R): HA 4.315 4.315 4.104 0.211 RESID 563 (R): C 176.088 176.088 177.810 -1.722 RESID 563 (R): CA 56.489 56.489 58.202 -1.713 RESID 563 (R): CB 30.775 30.775 30.006 0.769 RESID 563 (R): H 8.333 8.333 8.822 -0.489 RESID 564 (D): N 121.203 121.203 121.323 -0.120 RESID 564 (D): HA 4.667 4.667 4.473 0.194 RESID 564 (D): C 176.148 176.148 177.347 -1.199 RESID 564 (D): CA 54.597 54.597 56.551 -1.954 RESID 564 (D): CB 41.249 41.249 41.022 0.227 RESID 564 (D): H 8.387 8.387 8.616 -0.229 RESID 565 (S): N 116.058 116.058 112.734 3.324 RESID 565 (S): HA 4.528 4.528 4.534 -0.006 RESID 565 (S): C 173.755 173.755 175.203 -1.448 RESID 565 (S): CA 58.266 58.266 58.100 0.166 RESID 565 (S): CB 64.077 64.077 63.730 0.348 RESID 565 (S): H 8.186 8.186 7.779 0.407 N HA C CA CB H RESID 504 (V): 2.851 -0.173 0.082 0.746 0.098 0.234 RESID 505 (Q): 2.101 0.008 0.109 -0.431 0.777 0.056 RESID 506 (I): -2.529 0.073 1.481 -0.068 -1.900 -0.070 RESID 507 (D): -0.566 0.066 ----- -1.133 0.408 0.056 RESID 508 (P): ----- 0.033 0.017 -0.880 0.488 ----- RESID 509 (Y): 3.539 -0.074 0.767 0.244 -0.451 0.501 RESID 510 (L): 5.451 -0.757 0.886 1.793 -3.111 0.370 RESID 511 (E): 1.604 -0.281 ----- -0.140 -1.944 -0.261 RESID 512 (D): -3.335 -0.293 0.549 0.751 1.410 -0.363 RESID 513 (S): -0.545 -0.107 0.707 -0.475 0.856 -0.062 RESID 514 (L): -2.139 0.054 0.948 0.340 0.309 -0.013 RESID 515 (C): -4.659 -0.489 1.692 1.286 5.180 0.207 RESID 516 (H): 2.556 0.106 0.301 0.198 2.458 0.368 RESID 517 (I): 4.076 0.271 0.101 -0.690 -2.453 1.481 RESID 518 (C): 3.992 0.217 1.178 0.760 2.532 0.319 RESID 519 (S): -0.367 0.299 0.146 0.980 1.362 -1.151 RESID 520 (S): 0.434 0.307 -1.263 0.138 0.786 0.330 RESID 521 (Q): -1.369 0.085 ----- -0.339 -0.279 -0.290 RESID 522 (P): ----- -0.314 -1.765 1.435 0.044 ----- RESID 523 (G): 0.383 ----- ----- 3.185 ----- 0.642 RESID 524 (P): ----- 0.260 -0.215 -0.716 0.865 ----- RESID 525 (F): -2.738 -0.003 -0.374 0.216 -0.648 0.777 RESID 526 (F): 1.341 -0.544 1.105 0.803 -0.934 1.087 RESID 527 (C): 0.425 -0.193 -0.291 1.744 1.462 -0.929 RESID 528 (R): -0.414 -0.276 -0.837 1.250 1.338 0.098 RESID 529 (D): 2.588 -0.252 0.596 2.227 1.124 0.826 RESID 530 (Q): 3.287 -0.107 1.132 1.339 0.462 0.220 RESID 531 (V): -5.537 0.383 -0.806 -1.489 -0.628 -0.175 RESID 532 (C): 4.293 -0.213 -1.881 0.741 2.778 0.506 RESID 533 (F): 9.468 -0.082 0.429 0.868 0.770 -0.248 RESID 534 (K): -4.017 -0.133 -1.370 -0.306 1.662 -1.231 RESID 535 (Y): -0.390 -0.562 -0.043 3.255 0.365 -1.325 RESID 536 (F): -0.145 1.311 1.634 0.111 1.365 0.561 RESID 537 (C): -1.360 0.690 -0.663 -1.418 2.870 0.570 RESID 538 (R): -1.164 -0.498 -0.003 0.265 0.145 0.354 RESID 539 (S): 1.042 0.116 2.162 0.532 -0.174 -0.342 RESID 540 (C): 5.725 -0.171 1.570 3.426 4.208 1.116 RESID 541 (W): -1.157 -0.967 1.064 1.741 -1.415 0.515 RESID 542 (H): -1.852 0.003 0.240 -1.194 0.660 -0.271 RESID 543 (W): -0.020 -0.008 0.502 -0.503 -0.967 -0.098 RESID 544 (R): -0.304 -0.413 -1.965 -0.781 0.635 0.085 RESID 545 (H): -5.377 -0.493 -1.840 2.530 -3.723 -0.297 RESID 546 (S): -2.696 0.345 0.349 -0.925 0.358 -0.224 RESID 547 (M): -1.428 0.041 -0.056 0.200 -0.376 -0.364 RESID 548 (E): -2.540 -0.273 -0.192 0.567 -0.471 -0.075 RESID 549 (G): 0.568 ----- -0.030 0.296 ----- 0.196 RESID 550 (L): -1.403 -0.358 -0.488 0.371 1.542 0.358 RESID 551 (R): -1.699 0.363 1.411 0.851 1.127 -0.857 RESID 552 (H): -0.877 0.061 0.803 0.420 0.618 0.236 RESID 553 (H): 1.619 0.094 0.257 -0.619 0.785 -0.426 RESID 554 (S): 1.146 0.267 ----- -1.337 -1.182 0.261 RESID 555 (P): ----- 0.094 0.551 1.041 0.661 ----- RESID 556 (L): -3.197 0.313 -0.670 -0.882 1.041 0.116 RESID 557 (M): 3.301 0.112 -0.154 0.651 -1.533 0.375 RESID 558 (R): 0.836 -0.102 ----- 0.344 0.456 0.355 RESID 559 (N): ----- 0.035 ----- -0.723 0.247 ----- RESID 560 (Q): 1.425 -0.019 -0.336 0.487 1.531 0.108 RESID 561 (K): -2.289 0.057 -0.628 -0.635 -0.155 -0.315 RESID 562 (N): 4.665 -0.143 0.528 0.352 -1.236 0.786 RESID 563 (R): 0.083 0.211 -1.722 -1.713 0.769 -0.489 RESID 564 (D): -0.120 0.194 -1.199 -1.954 0.227 -0.229 RESID 565 (S): 3.324 -0.006 -1.448 0.166 0.348 0.407 DATA CS_STAT_INFO N RMS: 2.913 ppm Count: 57 Average Difference: -0.279 +/- 2.926 ppm DATA CS_STAT_INFO HA RMS: 0.394 ppm Count: 65 Average Difference: 0.033 +/- 0.395 ppm DATA CS_STAT_INFO C RMS: 0.987 ppm Count: 56 Average Difference: -0.054 +/- 0.994 ppm DATA CS_STAT_INFO CA RMS: 1.202 ppm Count: 63 Average Difference: -0.316 +/- 1.169 ppm DATA CS_STAT_INFO CB RMS: 1.562 ppm Count: 61 Average Difference: -0.385 +/- 1.526 ppm DATA CS_STAT_INFO HN RMS: 0.554 ppm Count: 57 Average Difference: -0.077 +/- 0.554 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.582 -0.049 RESID 503 (P): C 176.777 176.777 176.642 0.135 RESID 503 (P): CA 62.962 62.962 62.210 0.752 RESID 503 (P): CB 32.403 32.403 32.749 -0.346 RESID 504 (V): N 120.734 120.734 120.988 -0.254 RESID 504 (V): HA 4.102 4.102 4.129 -0.027 RESID 504 (V): C 175.887 175.887 175.493 0.394 RESID 504 (V): CA 62.483 62.483 63.009 -0.526 RESID 504 (V): CB 32.864 32.864 31.564 1.300 RESID 504 (V): H 8.290 8.290 8.206 0.084 RESID 505 (Q): N 125.069 125.069 125.572 -0.503 RESID 505 (Q): HA 4.430 4.430 4.873 -0.443 RESID 505 (Q): C 175.207 175.207 174.461 0.746 RESID 505 (Q): CA 55.476 55.476 54.896 0.580 RESID 505 (Q): CB 29.918 29.918 31.701 -1.783 RESID 505 (Q): H 8.450 8.450 8.511 -0.061 RESID 506 (I): N 123.121 123.121 121.483 1.638 RESID 506 (I): HA 4.303 4.303 4.415 -0.112 RESID 506 (I): C 175.607 175.607 173.845 1.762 RESID 506 (I): CA 60.346 60.346 61.396 -1.050 RESID 506 (I): CB 39.046 39.046 40.225 -1.179 RESID 506 (I): H 8.259 8.259 8.337 -0.078 RESID 507 (D): N 126.258 126.258 126.321 -0.063 RESID 507 (D): HA 4.909 4.909 4.774 0.135 RESID 507 (D): CA 51.929 51.929 52.410 -0.481 RESID 507 (D): CB 41.712 41.712 43.151 -1.439 RESID 507 (D): H 8.419 8.419 8.161 0.258 RESID 508 (P): HA 4.304 4.304 4.411 -0.107 RESID 508 (P): C 176.539 176.539 175.875 0.664 RESID 508 (P): CA 63.271 63.271 62.801 0.470 RESID 508 (P): CB 32.117 32.117 32.389 -0.272 RESID 509 (Y): N 119.278 119.278 121.788 -2.510 RESID 509 (Y): HA 4.486 4.486 4.596 -0.110 RESID 509 (Y): C 175.814 175.814 176.298 -0.484 RESID 509 (Y): CA 57.945 57.945 57.359 0.586 RESID 509 (Y): CB 37.723 37.723 38.665 -0.942 RESID 509 (Y): H 8.218 8.218 8.366 -0.148 RESID 510 (L): N 122.827 122.827 120.884 1.943 RESID 510 (L): HA 4.254 4.254 4.311 -0.057 RESID 510 (L): C 176.689 176.689 177.133 -0.444 RESID 510 (L): CA 54.934 54.934 54.782 0.152 RESID 510 (L): CB 42.647 42.647 41.925 0.722 RESID 510 (L): H 7.655 7.655 7.688 -0.033 RESID 511 (E): N 120.110 120.110 122.274 -2.164 RESID 511 (E): HA 4.234 4.234 4.344 -0.110 RESID 511 (E): CA 55.912 55.912 55.966 -0.054 RESID 511 (E): CB 31.398 31.398 30.058 1.340 RESID 511 (E): H 8.223 8.223 8.537 -0.314 RESID 512 (D): N 120.430 120.430 120.652 -0.222 RESID 512 (D): HA 4.439 4.439 4.688 -0.249 RESID 512 (D): C 175.742 175.742 175.953 -0.211 RESID 512 (D): CA 54.405 54.405 53.682 0.723 RESID 512 (D): CB 40.977 40.977 42.136 -1.159 RESID 512 (D): H 8.258 8.258 7.906 0.352 RESID 513 (S): N 116.712 116.712 115.612 1.100 RESID 513 (S): HA 4.282 4.282 4.161 0.121 RESID 513 (S): C 174.628 174.628 173.684 0.944 RESID 513 (S): CA 57.783 57.783 58.477 -0.694 RESID 513 (S): CB 64.481 64.481 63.317 1.164 RESID 513 (S): H 8.004 8.004 8.166 -0.162 RESID 514 (L): N 124.291 124.291 123.401 0.890 RESID 514 (L): HA 4.360 4.360 4.306 0.054 RESID 514 (L): C 176.422 176.422 175.634 0.788 RESID 514 (L): CA 54.896 54.896 54.891 0.005 RESID 514 (L): CB 43.711 43.711 43.462 0.249 RESID 514 (L): H 8.248 8.248 8.040 0.208 RESID 515 (C): N 121.802 121.802 126.430 -4.628 RESID 515 (C): HA 3.818 3.818 4.564 -0.746 RESID 515 (C): C 177.418 177.418 176.324 1.094 RESID 515 (C): CA 60.542 60.542 58.959 1.583 RESID 515 (C): CB 31.859 31.859 26.611 5.248 RESID 515 (C): H 8.418 8.418 8.444 -0.026 RESID 516 (H): N 129.671 129.671 127.906 1.765 RESID 516 (H): HA 4.497 4.497 4.418 0.079 RESID 516 (H): C 175.845 175.845 176.066 -0.221 RESID 516 (H): CA 58.672 58.672 57.366 1.306 RESID 516 (H): CB 31.910 31.910 28.875 3.035 RESID 516 (H): H 9.149 9.149 9.182 -0.033 RESID 517 (I): N 121.766 121.766 119.404 2.362 RESID 517 (I): HA 4.170 4.170 3.635 0.535 RESID 517 (I): C 177.448 177.448 177.535 -0.087 RESID 517 (I): CA 61.900 61.900 62.788 -0.888 RESID 517 (I): CB 35.256 35.256 36.567 -1.311 RESID 517 (I): H 9.347 9.347 7.470 1.877 RESID 518 (C): N 118.774 118.774 115.494 3.280 RESID 518 (C): HA 4.772 4.772 4.438 0.334 RESID 518 (C): C 176.883 176.883 175.682 1.201 RESID 518 (C): CA 59.309 59.309 58.361 0.948 RESID 518 (C): CB 31.994 31.994 28.198 3.796 RESID 518 (C): H 8.564 8.564 7.933 0.631 RESID 519 (S): N 116.362 116.362 115.551 0.811 RESID 519 (S): HA 4.403 4.403 4.225 0.178 RESID 519 (S): C 174.258 174.258 173.981 0.277 RESID 519 (S): CA 60.236 60.236 60.040 0.196 RESID 519 (S): CB 62.727 62.727 61.389 1.338 RESID 519 (S): H 7.619 7.619 8.680 -1.061 RESID 520 (S): N 113.506 113.506 114.358 -0.852 RESID 520 (S): HA 4.832 4.832 4.569 0.263 RESID 520 (S): C 172.953 172.953 173.060 -0.107 RESID 520 (S): CA 58.849 58.849 59.052 -0.203 RESID 520 (S): CB 65.701 65.701 64.336 1.365 RESID 520 (S): H 8.328 8.328 7.969 0.359 RESID 521 (Q): N 118.652 118.652 116.756 1.896 RESID 521 (Q): HA 4.932 4.932 4.712 0.220 RESID 521 (Q): CA 52.845 52.845 53.516 -0.670 RESID 521 (Q): CB 30.606 30.606 28.657 1.948 RESID 521 (Q): H 7.416 7.416 7.713 -0.297 RESID 522 (P): HA 4.415 4.415 4.719 -0.304 RESID 522 (P): C 175.086 175.086 177.059 -1.973 RESID 522 (P): CA 63.782 63.782 62.735 1.047 RESID 522 (P): CB 32.536 32.536 32.245 0.291 RESID 523 (G): N 110.217 110.217 110.586 -0.369 RESID 523 (G): CA 46.095 46.095 43.159 2.936 RESID 523 (G): H 8.909 8.909 8.227 0.682 RESID 524 (P): HA 4.457 4.457 4.175 0.282 RESID 524 (P): C 176.040 176.040 175.954 0.086 RESID 524 (P): CA 63.115 63.115 63.758 -0.643 RESID 524 (P): CB 32.830 32.830 31.951 0.879 RESID 525 (F): N 116.223 116.223 117.262 -1.039 RESID 525 (F): HA 5.039 5.039 4.622 0.417 RESID 525 (F): C 174.437 174.437 174.277 0.160 RESID 525 (F): CA 56.080 56.080 57.352 -1.272 RESID 525 (F): CB 39.780 39.780 41.123 -1.343 RESID 525 (F): H 8.148 8.148 7.845 0.303 RESID 526 (F): N 125.861 125.861 123.354 2.507 RESID 526 (F): HA 5.102 5.102 5.494 -0.392 RESID 526 (F): C 175.221 175.221 173.966 1.255 RESID 526 (F): CA 56.865 56.865 56.307 0.558 RESID 526 (F): CB 41.661 41.661 42.020 -0.359 RESID 526 (F): H 9.522 9.522 8.591 0.931 RESID 527 (C): N 128.663 128.663 128.479 0.184 RESID 527 (C): HA 4.931 4.931 5.034 -0.103 RESID 527 (C): C 174.052 174.052 174.352 -0.300 RESID 527 (C): CA 58.267 58.267 56.748 1.519 RESID 527 (C): CB 31.075 31.075 28.401 2.674 RESID 527 (C): H 7.723 7.723 8.330 -0.607 RESID 528 (R): N 125.354 125.354 126.795 -1.441 RESID 528 (R): HA 4.148 4.148 4.574 -0.426 RESID 528 (R): C 175.406 175.406 175.943 -0.537 RESID 528 (R): CA 55.971 55.971 54.618 1.353 RESID 528 (R): CB 31.165 31.165 29.520 1.645 RESID 528 (R): H 8.866 8.866 8.751 0.115 RESID 529 (D): N 124.001 124.001 121.399 2.602 RESID 529 (D): HA 4.203 4.203 4.529 -0.326 RESID 529 (D): C 178.105 178.105 177.641 0.464 RESID 529 (D): CA 56.288 56.288 54.217 2.071 RESID 529 (D): CB 43.574 43.574 42.227 1.347 RESID 529 (D): H 8.198 8.198 7.430 0.768 RESID 530 (Q): N 125.372 125.372 123.346 2.026 RESID 530 (Q): HA 3.894 3.894 4.128 -0.234 RESID 530 (Q): C 177.471 177.471 176.024 1.447 RESID 530 (Q): CA 59.159 59.159 57.944 1.216 RESID 530 (Q): CB 28.731 28.731 27.746 0.985 RESID 530 (Q): H 8.746 8.746 8.624 0.122 RESID 531 (V): N 113.137 113.137 118.363 -5.226 RESID 531 (V): HA 4.282 4.282 3.961 0.321 RESID 531 (V): C 176.295 176.295 177.609 -1.314 RESID 531 (V): CA 63.324 63.324 64.811 -1.487 RESID 531 (V): CB 31.457 31.457 32.463 -1.006 RESID 531 (V): H 8.659 8.659 8.792 -0.133 RESID 532 (C): N 121.034 121.034 116.944 4.090 RESID 532 (C): HA 4.568 4.568 4.594 -0.026 RESID 532 (C): C 172.994 172.994 174.329 -1.335 RESID 532 (C): CA 60.437 60.437 60.470 -0.033 RESID 532 (C): CB 31.856 31.856 28.354 3.502 RESID 532 (C): H 8.023 8.023 7.507 0.516 RESID 533 (F): N 129.389 129.389 119.675 9.714 RESID 533 (F): HA 4.197 4.197 4.007 0.190 RESID 533 (F): C 174.830 174.830 174.306 0.524 RESID 533 (F): CA 59.754 59.754 58.941 0.812 RESID 533 (F): CB 38.260 38.260 37.512 0.748 RESID 533 (F): H 7.928 7.928 8.050 -0.122 RESID 534 (K): N 113.676 113.676 117.513 -3.837 RESID 534 (K): HA 4.466 4.466 4.767 -0.301 RESID 534 (K): C 173.055 173.055 174.359 -1.304 RESID 534 (K): CA 54.068 54.068 53.942 0.126 RESID 534 (K): CB 37.800 37.800 36.255 1.545 RESID 534 (K): H 6.430 6.430 7.440 -1.010 RESID 535 (Y): N 117.686 117.686 118.126 -0.440 RESID 535 (Y): HA 5.165 5.165 5.401 -0.236 RESID 535 (Y): C 175.888 175.888 175.751 0.137 RESID 535 (Y): CA 58.593 58.593 57.572 1.021 RESID 535 (Y): CB 40.020 40.020 39.796 0.224 RESID 535 (Y): H 7.145 7.145 8.654 -1.509 RESID 536 (F): N 117.497 117.497 118.183 -0.686 RESID 536 (F): HA 6.399 6.399 5.124 1.275 RESID 536 (F): C 177.127 177.127 175.256 1.871 RESID 536 (F): CA 57.056 57.056 56.866 0.190 RESID 536 (F): CB 45.217 45.217 43.915 1.302 RESID 536 (F): H 9.608 9.608 9.198 0.410 RESID 537 (C): N 119.624 119.624 120.552 -0.928 RESID 537 (C): HA 5.499 5.499 4.989 0.510 RESID 537 (C): C 176.128 176.128 176.111 0.017 RESID 537 (C): CA 58.097 58.097 58.616 -0.519 RESID 537 (C): CB 32.306 32.306 29.773 2.533 RESID 537 (C): H 9.777 9.777 9.161 0.616 RESID 538 (R): N 120.573 120.573 122.803 -2.230 RESID 538 (R): HA 3.791 3.791 3.980 -0.189 RESID 538 (R): C 178.403 178.403 178.355 0.048 RESID 538 (R): CA 60.937 60.937 59.764 1.173 RESID 538 (R): CB 30.392 30.392 30.159 0.233 RESID 538 (R): H 9.375 9.375 9.261 0.114 RESID 539 (S): N 114.562 114.562 113.028 1.534 RESID 539 (S): HA 4.491 4.491 4.386 0.105 RESID 539 (S): C 178.610 178.610 175.889 2.721 RESID 539 (S): CA 62.159 62.159 61.015 1.144 RESID 539 (S): CB 62.934 62.934 62.861 0.073 RESID 539 (S): H 8.549 8.549 8.970 -0.421 RESID 540 (C): N 126.990 126.990 122.068 4.922 RESID 540 (C): HA 4.454 4.454 4.542 -0.088 RESID 540 (C): C 178.546 178.546 177.178 1.368 RESID 540 (C): CA 65.024 65.024 61.974 3.050 RESID 540 (C): CB 30.747 30.747 26.326 4.421 RESID 540 (C): H 9.534 9.534 8.358 1.176 RESID 541 (W): N 121.037 121.037 122.202 -1.165 RESID 541 (W): HA 3.319 3.319 4.168 -0.849 RESID 541 (W): C 179.671 179.671 177.696 1.975 RESID 541 (W): CA 62.783 62.783 61.059 1.724 RESID 541 (W): CB 27.747 27.747 28.897 -1.150 RESID 541 (W): H 9.632 9.632 9.016 0.616 RESID 542 (H): N 119.251 119.251 120.785 -1.534 RESID 542 (H): HA 4.330 4.330 4.289 0.041 RESID 542 (H): C 177.291 177.291 177.349 -0.058 RESID 542 (H): CA 59.909 59.909 60.880 -0.971 RESID 542 (H): CB 30.594 30.594 30.006 0.588 RESID 542 (H): H 8.073 8.073 8.040 0.033 RESID 543 (W): N 121.212 121.212 120.321 0.891 RESID 543 (W): HA 4.231 4.231 4.150 0.081 RESID 543 (W): C 178.256 178.256 178.000 0.256 RESID 543 (W): CA 60.959 60.959 60.910 0.049 RESID 543 (W): CB 28.593 28.593 29.632 -1.039 RESID 543 (W): H 8.200 8.200 8.443 -0.243 RESID 544 (R): N 118.044 118.044 119.045 -1.001 RESID 544 (R): HA 3.199 3.199 3.408 -0.209 RESID 544 (R): C 176.093 176.093 178.296 -2.203 RESID 544 (R): CA 57.149 57.149 57.596 -0.447 RESID 544 (R): CB 29.942 29.942 29.186 0.756 RESID 544 (R): H 8.194 8.194 7.996 0.198 RESID 545 (H): N 109.049 109.049 115.876 -6.827 RESID 545 (H): HA 3.781 3.781 4.135 -0.354 RESID 545 (H): C 173.247 173.247 176.248 -3.001 RESID 545 (H): CA 58.848 58.848 57.251 1.597 RESID 545 (H): CB 25.314 25.314 28.945 -3.631 RESID 545 (H): H 7.410 7.410 7.785 -0.375 RESID 546 (S): N 112.353 112.353 114.637 -2.284 RESID 546 (S): HA 4.336 4.336 4.017 0.319 RESID 546 (S): C 174.714 174.714 174.714 0.000 RESID 546 (S): CA 59.042 59.042 58.847 0.195 RESID 546 (S): CB 63.464 63.464 62.972 0.492 RESID 546 (S): H 6.948 6.948 7.266 -0.318 RESID 547 (M): N 121.366 121.366 121.093 0.273 RESID 547 (M): HA 4.188 4.188 4.070 0.118 RESID 547 (M): C 175.421 175.421 175.824 -0.403 RESID 547 (M): CA 55.504 55.504 55.693 -0.189 RESID 547 (M): CB 33.318 33.318 32.779 0.539 RESID 547 (M): H 6.821 6.821 6.896 -0.075 RESID 548 (E): N 122.898 122.898 122.619 0.279 RESID 548 (E): HA 3.807 3.807 4.035 -0.228 RESID 548 (E): C 176.918 176.918 177.357 -0.439 RESID 548 (E): CA 58.746 58.746 57.957 0.789 RESID 548 (E): CB 29.505 29.505 29.677 -0.173 RESID 548 (E): H 8.515 8.515 8.442 0.073 RESID 549 (G): N 112.898 112.898 112.809 0.089 RESID 549 (G): C 174.645 174.645 174.626 0.019 RESID 549 (G): CA 45.411 45.411 45.214 0.197 RESID 549 (G): H 8.950 8.950 8.739 0.211 RESID 550 (L): N 118.164 118.164 119.439 -1.275 RESID 550 (L): HA 3.928 3.928 4.284 -0.356 RESID 550 (L): C 177.030 177.030 177.573 -0.543 RESID 550 (L): CA 54.291 54.291 53.801 0.490 RESID 550 (L): CB 42.968 42.968 41.320 1.648 RESID 550 (L): H 7.702 7.702 7.371 0.331 RESID 551 (R): N 115.914 115.914 118.313 -2.399 RESID 551 (R): HA 4.405 4.405 4.050 0.355 RESID 551 (R): C 177.206 177.206 176.249 0.957 RESID 551 (R): CA 58.406 58.406 57.893 0.513 RESID 551 (R): CB 30.360 30.360 29.279 1.081 RESID 551 (R): H 7.299 7.299 8.245 -0.946 RESID 552 (H): N 113.766 113.766 115.436 -1.670 RESID 552 (H): HA 4.692 4.692 4.684 0.008 RESID 552 (H): C 175.959 175.959 174.835 1.124 RESID 552 (H): CA 56.223 56.223 55.297 0.926 RESID 552 (H): CB 30.228 30.228 29.395 0.834 RESID 552 (H): H 8.480 8.480 8.094 0.386 RESID 553 (H): N 122.502 122.502 120.551 1.951 RESID 553 (H): HA 4.459 4.459 4.249 0.210 RESID 553 (H): C 174.820 174.820 174.763 0.057 RESID 553 (H): CA 55.553 55.553 56.653 -1.100 RESID 553 (H): CB 31.320 31.320 30.182 1.138 RESID 553 (H): H 6.954 6.954 7.264 -0.310 RESID 554 (S): N 117.586 117.586 117.251 0.335 RESID 554 (S): HA 5.128 5.128 4.959 0.169 RESID 554 (S): CA 55.199 55.199 55.955 -0.756 RESID 554 (S): CB 64.833 64.833 65.020 -0.187 RESID 554 (S): H 8.668 8.668 8.443 0.225 RESID 555 (P): HA 4.296 4.296 5.022 -0.726 RESID 555 (P): C 176.447 176.447 177.431 -0.984 RESID 555 (P): CA 63.029 63.029 62.447 0.582 RESID 555 (P): CB 31.779 31.779 32.270 -0.491 RESID 556 (L): N 123.469 123.469 119.788 3.681 RESID 556 (L): HA 4.788 4.788 4.474 0.314 RESID 556 (L): C 176.176 176.176 176.548 -0.372 RESID 556 (L): CA 54.247 54.247 55.983 -1.736 RESID 556 (L): CB 44.237 44.237 42.334 1.903 RESID 556 (L): H 8.802 8.802 7.947 0.856 RESID 557 (M): N 122.362 122.362 121.222 1.140 RESID 557 (M): HA 4.983 4.983 4.728 0.255 RESID 557 (M): C 175.983 175.983 175.436 0.547 RESID 557 (M): CA 54.641 54.641 54.327 0.314 RESID 557 (M): CB 34.181 34.181 35.050 -0.869 RESID 557 (M): H 8.624 8.624 8.162 0.462 RESID 558 (R): N 123.450 123.450 122.752 0.698 RESID 558 (R): HA 4.302 4.302 4.512 -0.210 RESID 558 (R): CA 56.545 56.545 56.096 0.449 RESID 558 (R): CB 31.139 31.139 30.947 0.192 RESID 558 (R): H 8.901 8.901 8.444 0.457 RESID 559 (N): HA 4.642 4.642 4.596 0.046 RESID 559 (N): CA 53.286 53.286 53.825 -0.539 RESID 559 (N): CB 38.877 38.877 38.784 0.093 RESID 560 (Q): N 121.173 121.173 118.125 3.048 RESID 560 (Q): HA 4.308 4.308 4.049 0.259 RESID 560 (Q): C 175.883 175.883 173.969 1.914 RESID 560 (Q): CA 56.023 56.023 56.742 -0.720 RESID 560 (Q): CB 29.702 29.702 28.141 1.561 RESID 560 (Q): H 8.284 8.284 8.562 -0.278 RESID 561 (K): N 122.223 122.223 114.645 7.578 RESID 561 (K): HA 4.267 4.267 4.570 -0.303 RESID 561 (K): C 176.349 176.349 174.170 2.179 RESID 561 (K): CA 56.659 56.659 55.474 1.185 RESID 561 (K): CB 32.966 32.966 34.106 -1.140 RESID 561 (K): H 8.350 8.350 7.559 0.791 RESID 562 (N): N 119.683 119.683 118.105 1.578 RESID 562 (N): HA 4.681 4.681 5.152 -0.471 RESID 562 (N): C 175.298 175.298 173.501 1.797 RESID 562 (N): CA 53.375 53.375 52.651 0.724 RESID 562 (N): CB 38.920 38.920 40.419 -1.500 RESID 562 (N): H 8.440 8.440 8.770 -0.330 RESID 563 (R): N 121.405 121.405 122.958 -1.553 RESID 563 (R): HA 4.315 4.315 4.640 -0.325 RESID 563 (R): C 176.088 176.088 174.818 1.270 RESID 563 (R): CA 56.489 56.489 55.108 1.381 RESID 563 (R): CB 30.775 30.775 32.241 -1.466 RESID 563 (R): H 8.333 8.333 8.448 -0.115 RESID 564 (D): N 121.203 121.203 120.755 0.448 RESID 564 (D): HA 4.667 4.667 4.679 -0.012 RESID 564 (D): C 176.148 176.148 177.199 -1.051 RESID 564 (D): CA 54.597 54.597 54.034 0.563 RESID 564 (D): CB 41.249 41.249 41.816 -0.567 RESID 564 (D): H 8.387 8.387 8.411 -0.024 RESID 565 (S): N 116.058 116.058 117.345 -1.287 RESID 565 (S): HA 4.528 4.528 4.383 0.145 RESID 565 (S): C 173.755 173.755 175.189 -1.434 RESID 565 (S): CA 58.266 58.266 59.435 -1.169 RESID 565 (S): CB 64.077 64.077 63.509 0.568 RESID 565 (S): H 8.186 8.186 8.481 -0.295 N HA C CA CB H RESID 504 (V): -0.254 -0.027 0.394 -0.526 1.300 0.084 RESID 505 (Q): -0.503 -0.443 0.746 0.580 -1.783 -0.061 RESID 506 (I): 1.638 -0.112 1.762 -1.050 -1.179 -0.078 RESID 507 (D): -0.063 0.135 ----- -0.481 -1.439 0.258 RESID 508 (P): ----- -0.107 0.664 0.470 -0.272 ----- RESID 509 (Y): -2.510 -0.110 -0.484 0.586 -0.942 -0.148 RESID 510 (L): 1.943 -0.057 -0.444 0.152 0.722 -0.033 RESID 511 (E): -2.164 -0.110 ----- -0.054 1.340 -0.314 RESID 512 (D): -0.222 -0.249 -0.211 0.723 -1.159 0.352 RESID 513 (S): 1.100 0.121 0.944 -0.694 1.164 -0.162 RESID 514 (L): 0.890 0.054 0.788 0.005 0.249 0.208 RESID 515 (C): -4.628 -0.746 1.094 1.583 5.248 -0.026 RESID 516 (H): 1.765 0.079 -0.221 1.306 3.035 -0.033 RESID 517 (I): 2.362 0.535 -0.087 -0.888 -1.311 1.877 RESID 518 (C): 3.280 0.334 1.201 0.948 3.796 0.631 RESID 519 (S): 0.811 0.178 0.277 0.196 1.338 -1.061 RESID 520 (S): -0.852 0.263 -0.107 -0.203 1.365 0.359 RESID 521 (Q): 1.896 0.220 ----- -0.670 1.948 -0.297 RESID 522 (P): ----- -0.304 -1.973 1.047 0.291 ----- RESID 523 (G): -0.369 ----- ----- 2.936 ----- 0.682 RESID 524 (P): ----- 0.282 0.086 -0.643 0.879 ----- RESID 525 (F): -1.039 0.417 0.160 -1.272 -1.343 0.303 RESID 526 (F): 2.507 -0.392 1.255 0.558 -0.359 0.931 RESID 527 (C): 0.184 -0.103 -0.300 1.519 2.674 -0.607 RESID 528 (R): -1.441 -0.426 -0.537 1.353 1.645 0.115 RESID 529 (D): 2.602 -0.326 0.464 2.071 1.347 0.768 RESID 530 (Q): 2.026 -0.234 1.447 1.216 0.985 0.122 RESID 531 (V): -5.226 0.321 -1.314 -1.487 -1.006 -0.133 RESID 532 (C): 4.090 -0.026 -1.335 -0.033 3.502 0.516 RESID 533 (F): 9.714 0.190 0.524 0.812 0.748 -0.122 RESID 534 (K): -3.837 -0.301 -1.304 0.126 1.545 -1.010 RESID 535 (Y): -0.440 -0.236 0.137 1.021 0.224 -1.509 RESID 536 (F): -0.686 1.275 1.871 0.190 1.302 0.410 RESID 537 (C): -0.928 0.510 0.017 -0.519 2.533 0.616 RESID 538 (R): -2.230 -0.189 0.048 1.173 0.233 0.114 RESID 539 (S): 1.534 0.105 2.721 1.144 0.073 -0.421 RESID 540 (C): 4.922 -0.088 1.368 3.050 4.421 1.176 RESID 541 (W): -1.165 -0.849 1.975 1.724 -1.150 0.616 RESID 542 (H): -1.534 0.041 -0.058 -0.971 0.588 0.033 RESID 543 (W): 0.891 0.081 0.256 0.049 -1.039 -0.243 RESID 544 (R): -1.001 -0.209 -2.203 -0.447 0.756 0.198 RESID 545 (H): -6.827 -0.354 -3.001 1.597 -3.631 -0.375 RESID 546 (S): -2.284 0.319 0.000 0.195 0.492 -0.318 RESID 547 (M): 0.273 0.118 -0.403 -0.189 0.539 -0.075 RESID 548 (E): 0.279 -0.228 -0.439 0.789 -0.173 0.073 RESID 549 (G): 0.089 ----- 0.019 0.197 ----- 0.211 RESID 550 (L): -1.275 -0.356 -0.543 0.490 1.648 0.331 RESID 551 (R): -2.399 0.355 0.957 0.513 1.081 -0.946 RESID 552 (H): -1.670 0.008 1.124 0.926 0.834 0.386 RESID 553 (H): 1.951 0.210 0.057 -1.100 1.138 -0.310 RESID 554 (S): 0.335 0.169 ----- -0.756 -0.187 0.225 RESID 555 (P): ----- -0.726 -0.984 0.582 -0.491 ----- RESID 556 (L): 3.681 0.314 -0.372 -1.736 1.903 0.856 RESID 557 (M): 1.140 0.255 0.547 0.314 -0.869 0.462 RESID 558 (R): 0.698 -0.210 ----- 0.449 0.192 0.457 RESID 559 (N): ----- 0.046 ----- -0.539 0.093 ----- RESID 560 (Q): 3.048 0.259 1.914 -0.720 1.561 -0.278 RESID 561 (K): 7.578 -0.303 2.179 1.185 -1.140 0.791 RESID 562 (N): 1.578 -0.471 1.797 0.724 -1.500 -0.330 RESID 563 (R): -1.553 -0.325 1.270 1.381 -1.466 -0.115 RESID 564 (D): 0.448 -0.012 -1.051 0.563 -0.567 -0.024 RESID 565 (S): -1.287 0.145 -1.434 -1.169 0.568 -0.295 DATA CS_STAT_INFO N RMS: 2.755 ppm Count: 57 Average Difference: -0.296 +/- 2.764 ppm DATA CS_STAT_INFO HA RMS: 0.403 ppm Count: 65 Average Difference: 0.028 +/- 0.405 ppm DATA CS_STAT_INFO C RMS: 1.150 ppm Count: 56 Average Difference: -0.203 +/- 1.142 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 63 Average Difference: -0.334 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 1.673 ppm Count: 61 Average Difference: -0.524 +/- 1.602 ppm DATA CS_STAT_INFO HN RMS: 0.561 ppm Count: 57 Average Difference: -0.085 +/- 0.559 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 503 (P): HA 4.533 4.533 4.539 -0.006 RESID 503 (P): C 176.777 176.777 177.034 -0.257 RESID 503 (P): CA 62.962 62.962 62.197 0.765 RESID 503 (P): CB 32.403 32.403 33.189 -0.786 RESID 504 (V): N 120.734 120.734 117.630 3.104 RESID 504 (V): HA 4.102 4.102 4.221 -0.119 RESID 504 (V): C 175.887 175.887 174.699 1.188 RESID 504 (V): CA 62.483 62.483 61.922 0.561 RESID 504 (V): CB 32.864 32.864 30.360 2.504 RESID 504 (V): H 8.290 8.290 8.464 -0.174 RESID 505 (Q): N 125.069 125.069 119.216 5.853 RESID 505 (Q): HA 4.430 4.430 4.472 -0.042 RESID 505 (Q): C 175.207 175.207 174.626 0.581 RESID 505 (Q): CA 55.476 55.476 55.574 -0.098 RESID 505 (Q): CB 29.918 29.918 32.054 -2.136 RESID 505 (Q): H 8.450 8.450 7.451 0.999 RESID 506 (I): N 123.121 123.121 125.231 -2.110 RESID 506 (I): HA 4.303 4.303 4.306 -0.003 RESID 506 (I): C 175.607 175.607 174.357 1.250 RESID 506 (I): CA 60.346 60.346 60.651 -0.305 RESID 506 (I): CB 39.046 39.046 38.889 0.157 RESID 506 (I): H 8.259 8.259 8.436 -0.177 RESID 507 (D): N 126.258 126.258 128.185 -1.927 RESID 507 (D): HA 4.909 4.909 4.707 0.202 RESID 507 (D): CA 51.929 51.929 50.469 1.460 RESID 507 (D): CB 41.712 41.712 41.216 0.496 RESID 507 (D): H 8.419 8.419 8.237 0.182 RESID 508 (P): HA 4.304 4.304 3.737 0.567 RESID 508 (P): C 176.539 176.539 176.294 0.245 RESID 508 (P): CA 63.271 63.271 62.432 0.839 RESID 508 (P): CB 32.117 32.117 31.520 0.597 RESID 509 (Y): N 119.278 119.278 113.871 5.407 RESID 509 (Y): HA 4.486 4.486 4.158 0.328 RESID 509 (Y): C 175.814 175.814 174.953 0.861 RESID 509 (Y): CA 57.945 57.945 58.440 -0.495 RESID 509 (Y): CB 37.723 37.723 35.395 2.329 RESID 509 (Y): H 8.218 8.218 8.005 0.213 RESID 510 (L): N 122.827 122.827 117.832 4.995 RESID 510 (L): HA 4.254 4.254 4.556 -0.302 RESID 510 (L): C 176.689 176.689 175.877 0.812 RESID 510 (L): CA 54.934 54.934 53.520 1.414 RESID 510 (L): CB 42.647 42.647 45.733 -3.086 RESID 510 (L): H 7.655 7.655 7.558 0.097 RESID 511 (E): N 120.110 120.110 121.370 -1.260 RESID 511 (E): HA 4.234 4.234 4.622 -0.388 RESID 511 (E): CA 55.912 55.912 55.961 -0.049 RESID 511 (E): CB 31.398 31.398 31.944 -0.546 RESID 511 (E): H 8.223 8.223 8.342 -0.119 RESID 512 (D): N 120.430 120.430 122.658 -2.228 RESID 512 (D): HA 4.439 4.439 4.416 0.023 RESID 512 (D): C 175.742 175.742 175.115 0.627 RESID 512 (D): CA 54.405 54.405 55.362 -0.957 RESID 512 (D): CB 40.977 40.977 40.238 0.739 RESID 512 (D): H 8.258 8.258 8.901 -0.643 RESID 513 (S): N 116.712 116.712 114.223 2.489 RESID 513 (S): HA 4.282 4.282 4.454 -0.172 RESID 513 (S): C 174.628 174.628 174.310 0.318 RESID 513 (S): CA 57.783 57.783 58.244 -0.461 RESID 513 (S): CB 64.481 64.481 64.118 0.364 RESID 513 (S): H 8.004 8.004 8.211 -0.207 RESID 514 (L): N 124.291 124.291 122.519 1.772 RESID 514 (L): HA 4.360 4.360 4.226 0.134 RESID 514 (L): C 176.422 176.422 176.730 -0.308 RESID 514 (L): CA 54.896 54.896 54.869 0.027 RESID 514 (L): CB 43.711 43.711 41.893 1.818 RESID 514 (L): H 8.248 8.248 8.244 0.004 RESID 515 (C): N 121.802 121.802 124.587 -2.785 RESID 515 (C): HA 3.818 3.818 4.382 -0.564 RESID 515 (C): C 177.418 177.418 176.243 1.175 RESID 515 (C): CA 60.542 60.542 59.471 1.071 RESID 515 (C): CB 31.859 31.859 28.071 3.788 RESID 515 (C): H 8.418 8.418 8.523 -0.105 RESID 516 (H): N 129.671 129.671 127.238 2.433 RESID 516 (H): HA 4.497 4.497 4.409 0.088 RESID 516 (H): C 175.845 175.845 176.073 -0.228 RESID 516 (H): CA 58.672 58.672 58.911 -0.239 RESID 516 (H): CB 31.910 31.910 29.477 2.433 RESID 516 (H): H 9.149 9.149 8.703 0.446 RESID 517 (I): N 121.766 121.766 118.204 3.562 RESID 517 (I): HA 4.170 4.170 4.036 0.134 RESID 517 (I): C 177.448 177.448 177.100 0.348 RESID 517 (I): CA 61.900 61.900 62.482 -0.582 RESID 517 (I): CB 35.256 35.256 37.745 -2.489 RESID 517 (I): H 9.347 9.347 7.760 1.587 RESID 518 (C): N 118.774 118.774 117.049 1.725 RESID 518 (C): HA 4.772 4.772 4.622 0.150 RESID 518 (C): C 176.883 176.883 176.091 0.792 RESID 518 (C): CA 59.309 59.309 58.956 0.353 RESID 518 (C): CB 31.994 31.994 29.102 2.892 RESID 518 (C): H 8.564 8.564 8.373 0.191 RESID 519 (S): N 116.362 116.362 116.022 0.340 RESID 519 (S): HA 4.403 4.403 4.093 0.310 RESID 519 (S): C 174.258 174.258 174.575 -0.317 RESID 519 (S): CA 60.236 60.236 60.543 -0.307 RESID 519 (S): CB 62.727 62.727 60.629 2.098 RESID 519 (S): H 7.619 7.619 8.544 -0.925 RESID 520 (S): N 113.506 113.506 113.102 0.404 RESID 520 (S): HA 4.832 4.832 4.564 0.268 RESID 520 (S): C 172.953 172.953 174.328 -1.375 RESID 520 (S): CA 58.849 58.849 58.441 0.407 RESID 520 (S): CB 65.701 65.701 64.218 1.483 RESID 520 (S): H 8.328 8.328 8.053 0.275 RESID 521 (Q): N 118.652 118.652 119.778 -1.126 RESID 521 (Q): HA 4.932 4.932 4.879 0.053 RESID 521 (Q): CA 52.845 52.845 52.817 0.028 RESID 521 (Q): CB 30.606 30.606 31.455 -0.849 RESID 521 (Q): H 7.416 7.416 7.795 -0.379 RESID 522 (P): HA 4.415 4.415 4.780 -0.365 RESID 522 (P): C 175.086 175.086 176.841 -1.755 RESID 522 (P): CA 63.782 63.782 62.447 1.335 RESID 522 (P): CB 32.536 32.536 32.366 0.170 RESID 523 (G): N 110.217 110.217 109.984 0.233 RESID 523 (G): CA 46.095 46.095 42.987 3.108 RESID 523 (G): H 8.909 8.909 8.076 0.833 RESID 524 (P): HA 4.457 4.457 4.189 0.268 RESID 524 (P): C 176.040 176.040 176.066 -0.026 RESID 524 (P): CA 63.115 63.115 63.573 -0.458 RESID 524 (P): CB 32.830 32.830 32.079 0.751 RESID 525 (F): N 116.223 116.223 118.939 -2.716 RESID 525 (F): HA 5.039 5.039 4.568 0.471 RESID 525 (F): C 174.437 174.437 174.109 0.328 RESID 525 (F): CA 56.080 56.080 57.569 -1.489 RESID 525 (F): CB 39.780 39.780 40.767 -0.988 RESID 525 (F): H 8.148 8.148 7.714 0.434 RESID 526 (F): N 125.861 125.861 123.773 2.088 RESID 526 (F): HA 5.102 5.102 5.517 -0.415 RESID 526 (F): C 175.221 175.221 174.134 1.087 RESID 526 (F): CA 56.865 56.865 56.554 0.311 RESID 526 (F): CB 41.661 41.661 41.954 -0.293 RESID 526 (F): H 9.522 9.522 8.560 0.962 RESID 527 (C): N 128.663 128.663 128.237 0.426 RESID 527 (C): HA 4.931 4.931 4.966 -0.035 RESID 527 (C): C 174.052 174.052 174.339 -0.287 RESID 527 (C): CA 58.267 58.267 57.142 1.125 RESID 527 (C): CB 31.075 31.075 29.401 1.675 RESID 527 (C): H 7.723 7.723 8.414 -0.691 RESID 528 (R): N 125.354 125.354 125.595 -0.241 RESID 528 (R): HA 4.148 4.148 4.507 -0.359 RESID 528 (R): C 175.406 175.406 176.239 -0.833 RESID 528 (R): CA 55.971 55.971 56.143 -0.172 RESID 528 (R): CB 31.165 31.165 30.653 0.512 RESID 528 (R): H 8.866 8.866 8.864 0.002 RESID 529 (D): N 124.001 124.001 120.510 3.491 RESID 529 (D): HA 4.203 4.203 4.443 -0.240 RESID 529 (D): C 178.105 178.105 177.443 0.662 RESID 529 (D): CA 56.288 56.288 54.458 1.830 RESID 529 (D): CB 43.574 43.574 41.868 1.706 RESID 529 (D): H 8.198 8.198 7.385 0.813 RESID 530 (Q): N 125.372 125.372 124.613 0.759 RESID 530 (Q): HA 3.894 3.894 4.058 -0.164 RESID 530 (Q): C 177.471 177.471 176.853 0.618 RESID 530 (Q): CA 59.159 59.159 58.251 0.909 RESID 530 (Q): CB 28.731 28.731 28.946 -0.215 RESID 530 (Q): H 8.746 8.746 8.709 0.037 RESID 531 (V): N 113.137 113.137 117.653 -4.516 RESID 531 (V): HA 4.282 4.282 3.852 0.430 RESID 531 (V): C 176.295 176.295 176.560 -0.265 RESID 531 (V): CA 63.324 63.324 64.951 -1.627 RESID 531 (V): CB 31.457 31.457 31.992 -0.535 RESID 531 (V): H 8.659 8.659 9.010 -0.351 RESID 532 (C): N 121.034 121.034 116.661 4.373 RESID 532 (C): HA 4.568 4.568 4.731 -0.163 RESID 532 (C): C 172.994 172.994 174.499 -1.505 RESID 532 (C): CA 60.437 60.437 59.467 0.970 RESID 532 (C): CB 31.856 31.856 29.113 2.743 RESID 532 (C): H 8.023 8.023 7.511 0.512 RESID 533 (F): N 129.389 129.389 120.246 9.143 RESID 533 (F): HA 4.197 4.197 4.105 0.092 RESID 533 (F): C 174.830 174.830 173.995 0.835 RESID 533 (F): CA 59.754 59.754 58.855 0.899 RESID 533 (F): CB 38.260 38.260 37.392 0.868 RESID 533 (F): H 7.928 7.928 8.152 -0.224 RESID 534 (K): N 113.676 113.676 115.200 -1.524 RESID 534 (K): HA 4.466 4.466 4.538 -0.072 RESID 534 (K): C 173.055 173.055 173.828 -0.773 RESID 534 (K): CA 54.068 54.068 54.099 -0.031 RESID 534 (K): CB 37.800 37.800 34.550 3.250 RESID 534 (K): H 6.430 6.430 7.195 -0.765 RESID 535 (Y): N 117.686 117.686 118.025 -0.339 RESID 535 (Y): HA 5.165 5.165 5.541 -0.376 RESID 535 (Y): C 175.888 175.888 175.776 0.112 RESID 535 (Y): CA 58.593 58.593 57.227 1.366 RESID 535 (Y): CB 40.020 40.020 39.958 0.062 RESID 535 (Y): H 7.145 7.145 8.077 -0.932 RESID 536 (F): N 117.497 117.497 118.358 -0.861 RESID 536 (F): HA 6.399 6.399 5.150 1.249 RESID 536 (F): C 177.127 177.127 175.282 1.845 RESID 536 (F): CA 57.056 57.056 56.969 0.087 RESID 536 (F): CB 45.217 45.217 44.080 1.137 RESID 536 (F): H 9.608 9.608 9.132 0.476 RESID 537 (C): N 119.624 119.624 120.198 -0.574 RESID 537 (C): HA 5.499 5.499 5.125 0.374 RESID 537 (C): C 176.128 176.128 176.398 -0.270 RESID 537 (C): CA 58.097 58.097 58.080 0.017 RESID 537 (C): CB 32.306 32.306 29.929 2.377 RESID 537 (C): H 9.777 9.777 9.271 0.506 RESID 538 (R): N 120.573 120.573 121.900 -1.327 RESID 538 (R): HA 3.791 3.791 3.940 -0.149 RESID 538 (R): C 178.403 178.403 177.856 0.547 RESID 538 (R): CA 60.937 60.937 59.952 0.985 RESID 538 (R): CB 30.392 30.392 29.643 0.749 RESID 538 (R): H 9.375 9.375 9.144 0.231 RESID 539 (S): N 114.562 114.562 115.075 -0.513 RESID 539 (S): HA 4.491 4.491 4.509 -0.018 RESID 539 (S): C 178.610 178.610 176.534 2.076 RESID 539 (S): CA 62.159 62.159 60.555 1.604 RESID 539 (S): CB 62.934 62.934 63.000 -0.066 RESID 539 (S): H 8.549 8.549 8.502 0.047 RESID 540 (C): N 126.990 126.990 122.057 4.933 RESID 540 (C): HA 4.454 4.454 4.640 -0.186 RESID 540 (C): C 178.546 178.546 177.188 1.358 RESID 540 (C): CA 65.024 65.024 61.962 3.062 RESID 540 (C): CB 30.747 30.747 26.366 4.381 RESID 540 (C): H 9.534 9.534 8.369 1.165 RESID 541 (W): N 121.037 121.037 122.092 -1.055 RESID 541 (W): HA 3.319 3.319 4.064 -0.745 RESID 541 (W): C 179.671 179.671 177.550 2.121 RESID 541 (W): CA 62.783 62.783 61.120 1.663 RESID 541 (W): CB 27.747 27.747 28.912 -1.165 RESID 541 (W): H 9.632 9.632 9.095 0.537 RESID 542 (H): N 119.251 119.251 120.801 -1.550 RESID 542 (H): HA 4.330 4.330 4.246 0.084 RESID 542 (H): C 177.291 177.291 177.137 0.154 RESID 542 (H): CA 59.909 59.909 60.935 -1.026 RESID 542 (H): CB 30.594 30.594 29.920 0.674 RESID 542 (H): H 8.073 8.073 7.857 0.216 RESID 543 (W): N 121.212 121.212 120.670 0.542 RESID 543 (W): HA 4.231 4.231 4.150 0.081 RESID 543 (W): C 178.256 178.256 177.575 0.681 RESID 543 (W): CA 60.959 60.959 61.667 -0.708 RESID 543 (W): CB 28.593 28.593 29.526 -0.933 RESID 543 (W): H 8.200 8.200 8.390 -0.190 RESID 544 (R): N 118.044 118.044 118.076 -0.032 RESID 544 (R): HA 3.199 3.199 3.144 0.055 RESID 544 (R): C 176.093 176.093 178.153 -2.060 RESID 544 (R): CA 57.149 57.149 57.864 -0.715 RESID 544 (R): CB 29.942 29.942 29.230 0.712 RESID 544 (R): H 8.194 8.194 8.099 0.095 RESID 545 (H): N 109.049 109.049 115.490 -6.441 RESID 545 (H): HA 3.781 3.781 4.165 -0.384 RESID 545 (H): C 173.247 173.247 175.856 -2.609 RESID 545 (H): CA 58.848 58.848 57.134 1.714 RESID 545 (H): CB 25.314 25.314 29.443 -4.129 RESID 545 (H): H 7.410 7.410 7.662 -0.252 RESID 546 (S): N 112.353 112.353 115.153 -2.800 RESID 546 (S): HA 4.336 4.336 4.016 0.320 RESID 546 (S): C 174.714 174.714 174.121 0.593 RESID 546 (S): CA 59.042 59.042 59.479 -0.437 RESID 546 (S): CB 63.464 63.464 63.008 0.456 RESID 546 (S): H 6.948 6.948 7.468 -0.520 RESID 547 (M): N 121.366 121.366 119.437 1.929 RESID 547 (M): HA 4.188 4.188 4.114 0.074 RESID 547 (M): C 175.421 175.421 175.922 -0.501 RESID 547 (M): CA 55.504 55.504 55.321 0.183 RESID 547 (M): CB 33.318 33.318 32.074 1.244 RESID 547 (M): H 6.821 6.821 6.901 -0.080 RESID 548 (E): N 122.898 122.898 124.991 -2.093 RESID 548 (E): HA 3.807 3.807 4.057 -0.250 RESID 548 (E): C 176.918 176.918 177.202 -0.284 RESID 548 (E): CA 58.746 58.746 57.779 0.967 RESID 548 (E): CB 29.505 29.505 29.763 -0.258 RESID 548 (E): H 8.515 8.515 8.419 0.096 RESID 549 (G): N 112.898 112.898 109.920 2.978 RESID 549 (G): C 174.645 174.645 174.865 -0.220 RESID 549 (G): CA 45.411 45.411 45.130 0.281 RESID 549 (G): H 8.950 8.950 8.793 0.157 RESID 550 (L): N 118.164 118.164 119.190 -1.026 RESID 550 (L): HA 3.928 3.928 4.431 -0.503 RESID 550 (L): C 177.030 177.030 177.315 -0.285 RESID 550 (L): CA 54.291 54.291 53.759 0.532 RESID 550 (L): CB 42.968 42.968 41.438 1.530 RESID 550 (L): H 7.702 7.702 7.302 0.400 RESID 551 (R): N 115.914 115.914 119.625 -3.711 RESID 551 (R): HA 4.405 4.405 4.093 0.312 RESID 551 (R): C 177.206 177.206 177.161 0.045 RESID 551 (R): CA 58.406 58.406 57.684 0.722 RESID 551 (R): CB 30.360 30.360 29.070 1.290 RESID 551 (R): H 7.299 7.299 8.312 -1.013 RESID 552 (H): N 113.766 113.766 113.714 0.052 RESID 552 (H): HA 4.692 4.692 4.708 -0.016 RESID 552 (H): C 175.959 175.959 175.141 0.818 RESID 552 (H): CA 56.223 56.223 55.693 0.530 RESID 552 (H): CB 30.228 30.228 29.394 0.834 RESID 552 (H): H 8.480 8.480 8.091 0.389 RESID 553 (H): N 122.502 122.502 121.068 1.434 RESID 553 (H): HA 4.459 4.459 4.403 0.056 RESID 553 (H): C 174.820 174.820 174.410 0.410 RESID 553 (H): CA 55.553 55.553 56.229 -0.676 RESID 553 (H): CB 31.320 31.320 30.243 1.077 RESID 553 (H): H 6.954 6.954 7.318 -0.364 RESID 554 (S): N 117.586 117.586 117.255 0.331 RESID 554 (S): HA 5.128 5.128 4.919 0.209 RESID 554 (S): CA 55.199 55.199 55.248 -0.049 RESID 554 (S): CB 64.833 64.833 64.949 -0.116 RESID 554 (S): H 8.668 8.668 8.270 0.398 RESID 555 (P): HA 4.296 4.296 4.752 -0.456 RESID 555 (P): C 176.447 176.447 176.569 -0.122 RESID 555 (P): CA 63.029 63.029 62.703 0.326 RESID 555 (P): CB 31.779 31.779 32.232 -0.453 RESID 556 (L): N 123.469 123.469 119.196 4.273 RESID 556 (L): HA 4.788 4.788 4.365 0.423 RESID 556 (L): C 176.176 176.176 176.376 -0.200 RESID 556 (L): CA 54.247 54.247 56.059 -1.812 RESID 556 (L): CB 44.237 44.237 42.699 1.538 RESID 556 (L): H 8.802 8.802 7.937 0.865 RESID 557 (M): N 122.362 122.362 119.746 2.616 RESID 557 (M): HA 4.983 4.983 4.680 0.303 RESID 557 (M): C 175.983 175.983 175.320 0.663 RESID 557 (M): CA 54.641 54.641 54.171 0.470 RESID 557 (M): CB 34.181 34.181 35.478 -1.297 RESID 557 (M): H 8.624 8.624 8.173 0.451 RESID 558 (R): N 123.450 123.450 121.371 2.079 RESID 558 (R): HA 4.302 4.302 4.531 -0.229 RESID 558 (R): CA 56.545 56.545 54.782 1.763 RESID 558 (R): CB 31.139 31.139 30.138 1.001 RESID 558 (R): H 8.901 8.901 8.274 0.627 RESID 559 (N): HA 4.642 4.642 4.640 0.002 RESID 559 (N): CA 53.286 53.286 53.546 -0.260 RESID 559 (N): CB 38.877 38.877 39.347 -0.470 RESID 560 (Q): N 121.173 121.173 120.932 0.241 RESID 560 (Q): HA 4.308 4.308 3.951 0.357 RESID 560 (Q): C 175.883 175.883 174.592 1.291 RESID 560 (Q): CA 56.023 56.023 56.805 -0.782 RESID 560 (Q): CB 29.702 29.702 28.172 1.530 RESID 560 (Q): H 8.284 8.284 8.654 -0.370 RESID 561 (K): N 122.223 122.223 120.564 1.659 RESID 561 (K): HA 4.267 4.267 4.514 -0.247 RESID 561 (K): C 176.349 176.349 175.652 0.697 RESID 561 (K): CA 56.659 56.659 55.295 1.364 RESID 561 (K): CB 32.966 32.966 33.607 -0.641 RESID 561 (K): H 8.350 8.350 8.416 -0.066 RESID 562 (N): N 119.683 119.683 120.002 -0.319 RESID 562 (N): HA 4.681 4.681 4.685 -0.004 RESID 562 (N): C 175.298 175.298 174.913 0.385 RESID 562 (N): CA 53.375 53.375 53.420 -0.046 RESID 562 (N): CB 38.920 38.920 38.822 0.098 RESID 562 (N): H 8.440 8.440 8.447 -0.007 RESID 563 (R): N 121.405 121.405 122.726 -1.321 RESID 563 (R): HA 4.315 4.315 4.358 -0.043 RESID 563 (R): C 176.088 176.088 175.834 0.254 RESID 563 (R): CA 56.489 56.489 56.257 0.232 RESID 563 (R): CB 30.775 30.775 30.970 -0.195 RESID 563 (R): H 8.333 8.333 8.479 -0.146 RESID 564 (D): N 121.203 121.203 122.466 -1.263 RESID 564 (D): HA 4.667 4.667 4.557 0.110 RESID 564 (D): C 176.148 176.148 176.312 -0.164 RESID 564 (D): CA 54.597 54.597 55.658 -1.061 RESID 564 (D): CB 41.249 41.249 41.248 0.000 RESID 564 (D): H 8.387 8.387 8.796 -0.409 RESID 565 (S): N 116.058 116.058 114.344 1.714 RESID 565 (S): HA 4.528 4.528 4.749 -0.221 RESID 565 (S): C 173.755 173.755 173.938 -0.183 RESID 565 (S): CA 58.266 58.266 57.594 0.672 RESID 565 (S): CB 64.077 64.077 64.524 -0.447 RESID 565 (S): H 8.186 8.186 7.922 0.264 N HA C CA CB H RESID 504 (V): 3.104 -0.119 1.188 0.561 2.504 -0.174 RESID 505 (Q): 5.853 -0.042 0.581 -0.098 -2.136 0.999 RESID 506 (I): -2.110 -0.003 1.250 -0.305 0.157 -0.177 RESID 507 (D): -1.927 0.202 ----- 1.460 0.496 0.182 RESID 508 (P): ----- 0.567 0.245 0.839 0.597 ----- RESID 509 (Y): 5.407 0.328 0.861 -0.495 2.329 0.213 RESID 510 (L): 4.995 -0.302 0.812 1.414 -3.086 0.097 RESID 511 (E): -1.260 -0.388 ----- -0.049 -0.546 -0.119 RESID 512 (D): -2.228 0.023 0.627 -0.957 0.739 -0.643 RESID 513 (S): 2.489 -0.172 0.318 -0.461 0.364 -0.207 RESID 514 (L): 1.772 0.134 -0.308 0.027 1.818 0.004 RESID 515 (C): -2.785 -0.564 1.175 1.071 3.788 -0.105 RESID 516 (H): 2.433 0.088 -0.228 -0.239 2.433 0.446 RESID 517 (I): 3.562 0.134 0.348 -0.582 -2.489 1.587 RESID 518 (C): 1.725 0.150 0.792 0.353 2.892 0.191 RESID 519 (S): 0.340 0.310 -0.317 -0.307 2.098 -0.925 RESID 520 (S): 0.404 0.268 -1.375 0.407 1.483 0.275 RESID 521 (Q): -1.126 0.053 ----- 0.028 -0.849 -0.379 RESID 522 (P): ----- -0.365 -1.755 1.335 0.170 ----- RESID 523 (G): 0.233 ----- ----- 3.108 ----- 0.833 RESID 524 (P): ----- 0.268 -0.026 -0.458 0.751 ----- RESID 525 (F): -2.716 0.471 0.328 -1.489 -0.988 0.434 RESID 526 (F): 2.088 -0.415 1.087 0.311 -0.293 0.962 RESID 527 (C): 0.426 -0.035 -0.287 1.125 1.675 -0.691 RESID 528 (R): -0.241 -0.359 -0.833 -0.172 0.512 0.002 RESID 529 (D): 3.491 -0.240 0.662 1.830 1.706 0.813 RESID 530 (Q): 0.759 -0.164 0.618 0.909 -0.215 0.037 RESID 531 (V): -4.516 0.430 -0.265 -1.627 -0.535 -0.351 RESID 532 (C): 4.373 -0.163 -1.505 0.970 2.743 0.512 RESID 533 (F): 9.143 0.092 0.835 0.899 0.868 -0.224 RESID 534 (K): -1.524 -0.072 -0.773 -0.031 3.250 -0.765 RESID 535 (Y): -0.339 -0.376 0.112 1.366 0.062 -0.932 RESID 536 (F): -0.861 1.249 1.845 0.087 1.137 0.476 RESID 537 (C): -0.574 0.374 -0.270 0.017 2.377 0.506 RESID 538 (R): -1.327 -0.149 0.547 0.985 0.749 0.231 RESID 539 (S): -0.513 -0.018 2.076 1.604 -0.066 0.047 RESID 540 (C): 4.933 -0.186 1.358 3.062 4.381 1.165 RESID 541 (W): -1.055 -0.745 2.121 1.663 -1.165 0.537 RESID 542 (H): -1.550 0.084 0.154 -1.026 0.674 0.216 RESID 543 (W): 0.542 0.081 0.681 -0.708 -0.933 -0.190 RESID 544 (R): -0.032 0.055 -2.060 -0.715 0.712 0.095 RESID 545 (H): -6.441 -0.384 -2.609 1.714 -4.129 -0.252 RESID 546 (S): -2.800 0.320 0.593 -0.437 0.456 -0.520 RESID 547 (M): 1.929 0.074 -0.501 0.183 1.244 -0.080 RESID 548 (E): -2.093 -0.250 -0.284 0.967 -0.258 0.096 RESID 549 (G): 2.978 ----- -0.220 0.281 ----- 0.157 RESID 550 (L): -1.026 -0.503 -0.285 0.532 1.530 0.400 RESID 551 (R): -3.711 0.312 0.045 0.722 1.290 -1.013 RESID 552 (H): 0.052 -0.016 0.818 0.530 0.834 0.389 RESID 553 (H): 1.434 0.056 0.410 -0.676 1.077 -0.364 RESID 554 (S): 0.331 0.209 ----- -0.049 -0.116 0.398 RESID 555 (P): ----- -0.456 -0.122 0.326 -0.453 ----- RESID 556 (L): 4.273 0.423 -0.200 -1.812 1.538 0.865 RESID 557 (M): 2.616 0.303 0.663 0.470 -1.297 0.451 RESID 558 (R): 2.079 -0.229 ----- 1.763 1.001 0.627 RESID 559 (N): ----- 0.002 ----- -0.260 -0.470 ----- RESID 560 (Q): 0.241 0.357 1.291 -0.782 1.530 -0.370 RESID 561 (K): 1.659 -0.247 0.697 1.364 -0.641 -0.066 RESID 562 (N): -0.319 -0.004 0.385 -0.046 0.098 -0.007 RESID 563 (R): -1.321 -0.043 0.254 0.232 -0.195 -0.146 RESID 564 (D): -1.263 0.110 -0.164 -1.061 0.000 -0.409 RESID 565 (S): 1.714 -0.221 -0.183 0.672 -0.447 0.264 DATA CS_STAT_INFO N RMS: 2.830 ppm Count: 57 Average Difference: -0.556 +/- 2.799 ppm DATA CS_STAT_INFO HA RMS: 0.389 ppm Count: 65 Average Difference: 0.005 +/- 0.392 ppm DATA CS_STAT_INFO C RMS: 0.943 ppm Count: 56 Average Difference: -0.196 +/- 0.930 ppm DATA CS_STAT_INFO CA RMS: 1.048 ppm Count: 63 Average Difference: -0.335 +/- 1.001 ppm DATA CS_STAT_INFO CB RMS: 1.637 ppm Count: 61 Average Difference: -0.524 +/- 1.563 ppm DATA CS_STAT_INFO HN RMS: 0.535 ppm Count: 57 Average Difference: -0.095 +/- 0.531 ppm