For BMRB entry 19383: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.786 -0.065 RESID 508 (Q): HA 4.607 4.607 4.679 -0.072 RESID 508 (Q): CA 53.627 53.627 54.340 -0.714 RESID 508 (Q): CB 28.849 28.849 29.315 -0.466 RESID 508 (Q): H 8.575 8.575 8.537 0.038 RESID 509 (P): HA 4.329 4.329 4.375 -0.046 RESID 509 (P): C 177.740 177.740 177.253 0.487 RESID 509 (P): CA 63.094 63.094 64.140 -1.046 RESID 509 (P): CB 32.083 32.083 32.521 -0.438 RESID 510 (K): N 121.228 121.228 113.633 7.595 RESID 510 (K): HA 4.233 4.233 4.295 -0.062 RESID 510 (K): C 177.951 177.951 175.593 2.358 RESID 510 (K): CA 55.910 55.910 56.489 -0.579 RESID 510 (K): CB 32.985 32.985 32.676 0.309 RESID 510 (K): H 8.330 8.330 8.407 -0.077 RESID 511 (C): N 119.374 119.374 119.875 -0.501 RESID 511 (C): HA 4.562 4.562 4.217 0.345 RESID 511 (C): C 180.885 180.885 174.057 6.828 RESID 511 (C): CA 55.085 55.085 59.837 -4.752 RESID 511 (C): CB 41.809 41.809 25.325 16.484 RESID 511 (C): H 8.284 8.284 8.400 -0.116 RESID 512 (N): N 122.292 122.292 119.561 2.731 RESID 512 (N): HA 4.898 4.898 5.006 -0.108 RESID 512 (N): CA 50.921 50.921 51.277 -0.356 RESID 512 (N): CB 39.105 39.105 40.111 -1.006 RESID 512 (N): H 8.614 8.614 8.348 0.266 RESID 513 (P): HA 4.294 4.294 4.780 -0.486 RESID 513 (P): C 177.920 177.920 176.041 1.879 RESID 513 (P): CA 63.373 63.373 62.744 0.629 RESID 513 (P): CB 31.880 31.880 31.735 0.144 RESID 514 (N): N 117.476 117.476 116.790 0.686 RESID 514 (N): HA 4.557 4.557 4.717 -0.160 RESID 514 (N): C 179.369 179.369 175.769 3.600 RESID 514 (N): CA 53.454 53.454 53.664 -0.210 RESID 514 (N): CB 38.954 38.954 39.294 -0.340 RESID 514 (N): H 8.285 8.285 8.042 0.243 RESID 515 (L): N 121.054 121.054 123.183 -2.129 RESID 515 (L): HA 4.154 4.154 4.631 -0.477 RESID 515 (L): C 177.719 177.719 176.577 1.142 RESID 515 (L): CA 55.268 55.268 54.392 0.876 RESID 515 (L): CB 42.079 42.079 40.443 1.636 RESID 515 (L): H 7.770 7.770 7.578 0.192 RESID 516 (H): N 117.461 117.461 121.854 -4.393 RESID 516 (H): HA 4.451 4.451 4.316 0.135 RESID 516 (H): C 179.871 179.871 175.547 4.324 RESID 516 (H): CA 55.414 55.414 58.352 -2.938 RESID 516 (H): CB 28.867 28.867 30.351 -1.484 RESID 516 (H): H 8.126 8.126 7.825 0.301 RESID 517 (Y): N 120.302 120.302 118.721 1.581 RESID 517 (Y): HA 4.222 4.222 4.304 -0.082 RESID 517 (Y): C 178.883 178.883 176.729 2.154 RESID 517 (Y): CA 59.410 59.410 60.160 -0.750 RESID 517 (Y): CB 38.843 38.843 37.300 1.543 RESID 517 (Y): H 8.101 8.101 7.908 0.193 RESID 518 (W): N 118.660 118.660 117.642 1.018 RESID 518 (W): HA 4.569 4.569 4.706 -0.137 RESID 518 (W): C 178.468 178.468 177.786 0.682 RESID 518 (W): CA 57.501 57.501 58.479 -0.978 RESID 518 (W): CB 29.619 29.619 29.872 -0.253 RESID 518 (W): H 7.665 7.665 8.191 -0.526 RESID 519 (T): N 112.373 112.373 109.572 2.801 RESID 519 (T): HA 4.351 4.351 3.830 0.521 RESID 519 (T): C 179.594 179.594 175.490 4.104 RESID 519 (T): CA 61.654 61.654 64.602 -2.948 RESID 519 (T): CB 69.859 69.859 67.565 2.294 RESID 519 (T): H 7.894 7.894 8.222 -0.328 RESID 520 (T): N 114.438 114.438 116.362 -1.924 RESID 520 (T): HA 4.256 4.256 4.405 -0.149 RESID 520 (T): C 179.419 179.419 175.857 3.562 RESID 520 (T): CA 62.019 62.019 64.473 -2.454 RESID 520 (T): CB 69.709 69.709 69.025 0.684 RESID 520 (T): H 7.957 7.957 8.634 -0.677 RESID 521 (Q): N 121.453 121.453 122.059 -0.606 RESID 521 (Q): HA 4.175 4.175 4.247 -0.072 RESID 521 (Q): C 178.345 178.345 176.790 1.555 RESID 521 (Q): CA 56.302 56.302 58.223 -1.921 RESID 521 (Q): CB 29.118 29.118 28.747 0.371 RESID 521 (Q): H 8.224 8.224 8.352 -0.128 RESID 522 (D): N 120.227 120.227 117.295 2.932 RESID 522 (D): HA 4.461 4.461 4.721 -0.260 RESID 522 (D): C 177.838 177.838 177.236 0.602 RESID 522 (D): CA 54.741 54.741 54.603 0.138 RESID 522 (D): CB 40.847 40.847 40.828 0.019 RESID 522 (D): H 8.155 8.155 7.837 0.318 RESID 523 (E): N 120.511 120.511 119.975 0.536 RESID 523 (E): HA 4.102 4.102 4.268 -0.166 RESID 523 (E): C 177.165 177.165 177.131 0.034 RESID 523 (E): CA 57.161 57.161 58.377 -1.216 RESID 523 (E): CB 29.153 29.153 29.395 -0.242 RESID 523 (E): H 8.250 8.250 7.933 0.317 RESID 524 (G): N 108.395 108.395 105.730 2.665 RESID 524 (G): C 179.999 179.999 173.588 6.411 RESID 524 (G): CA 45.791 45.791 44.752 1.038 RESID 524 (G): H 8.308 8.308 7.768 0.540 RESID 525 (A): N 123.026 123.026 123.440 -0.414 RESID 525 (A): HA 4.139 4.139 4.659 -0.520 RESID 525 (A): C 176.642 176.642 177.448 -0.806 RESID 525 (A): CA 52.706 52.706 52.667 0.039 RESID 525 (A): CB 19.148 19.148 19.955 -0.807 RESID 525 (A): H 7.884 7.884 7.843 0.041 RESID 526 (A): N 121.593 121.593 121.113 0.480 RESID 526 (A): HA 4.164 4.164 4.807 -0.643 RESID 526 (A): C 176.320 176.320 177.362 -1.042 RESID 526 (A): CA 52.788 52.788 51.905 0.883 RESID 526 (A): CB 19.055 19.055 19.942 -0.887 RESID 526 (A): H 8.027 8.027 8.041 -0.014 RESID 527 (I): N 117.907 117.907 115.322 2.585 RESID 527 (I): HA 3.874 3.874 4.325 -0.451 RESID 527 (I): C 177.983 177.983 177.184 0.799 RESID 527 (I): CA 61.894 61.894 61.010 0.884 RESID 527 (I): CB 38.485 38.485 37.913 0.571 RESID 527 (I): H 7.913 7.913 7.822 0.091 RESID 528 (G): N 109.328 109.328 109.174 0.154 RESID 528 (G): C 180.040 180.040 175.345 4.695 RESID 528 (G): CA 45.877 45.877 47.090 -1.213 RESID 528 (G): H 8.045 8.045 8.640 -0.595 RESID 529 (L): N 119.297 119.297 116.665 2.632 RESID 529 (L): HA 4.076 4.076 4.533 -0.457 RESID 529 (L): C 177.413 177.413 177.408 0.005 RESID 529 (L): CA 55.759 55.759 56.631 -0.872 RESID 529 (L): CB 42.321 42.321 41.897 0.424 RESID 529 (L): H 8.083 8.083 7.751 0.332 RESID 530 (A): N 120.355 120.355 119.946 0.409 RESID 530 (A): HA 4.035 4.035 4.487 -0.452 RESID 530 (A): C 177.142 177.142 178.383 -1.241 RESID 530 (A): CA 53.814 53.814 51.592 2.222 RESID 530 (A): CB 18.780 18.780 18.761 0.019 RESID 530 (A): H 8.015 8.015 7.698 0.317 RESID 531 (W): N 114.575 114.575 123.680 -9.105 RESID 531 (W): HA 4.589 4.589 4.606 -0.017 RESID 531 (W): C 177.968 177.968 174.867 3.101 RESID 531 (W): CA 56.378 56.378 58.232 -1.854 RESID 531 (W): CB 29.409 29.409 28.912 0.497 RESID 531 (W): H 7.398 7.398 8.500 -1.102 RESID 532 (I): N 121.501 121.501 113.157 8.344 RESID 532 (I): HA 3.768 3.768 4.414 -0.646 RESID 532 (I): CA 63.813 63.813 57.597 6.216 RESID 532 (I): H 7.197 7.197 7.541 -0.344 RESID 533 (P): HA 4.169 4.169 4.399 -0.230 RESID 533 (P): CA 64.431 64.431 63.785 0.646 RESID 533 (P): CB 32.238 32.238 31.500 0.738 RESID 534 (Y): HA 4.086 4.086 4.309 -0.223 RESID 534 (Y): CA 60.819 60.819 60.050 0.769 RESID 534 (Y): CB 38.437 38.437 39.227 -0.790 RESID 534 (Y): H 8.066 8.066 8.764 -0.698 RESID 535 (F): HA 4.316 4.316 4.573 -0.257 RESID 535 (F): C 175.669 175.669 176.591 -0.922 RESID 535 (F): CA 58.885 58.885 58.318 0.567 RESID 535 (F): CB 40.304 40.304 39.725 0.579 RESID 535 (F): H 8.123 8.123 8.357 -0.234 RESID 536 (G): N 107.103 107.103 109.278 -2.175 RESID 536 (G): CA 46.510 46.510 43.703 2.807 RESID 536 (G): H 8.031 8.031 7.985 0.046 RESID 537 (P): HA 4.210 4.210 4.282 -0.072 RESID 537 (P): C 175.183 175.183 176.841 -1.658 RESID 537 (P): CA 64.563 64.563 62.507 2.057 RESID 537 (P): CB 31.618 31.618 32.414 -0.796 RESID 538 (A): N 120.228 120.228 121.677 -1.449 RESID 538 (A): HA 4.095 4.095 3.931 0.164 RESID 538 (A): C 175.268 175.268 179.503 -4.235 RESID 538 (A): CA 54.373 54.373 54.838 -0.465 RESID 538 (A): CB 18.694 18.694 18.265 0.429 RESID 538 (A): H 7.799 7.799 8.172 -0.373 RESID 539 (A): N 120.412 120.412 118.222 2.190 RESID 539 (A): HA 3.883 3.883 4.109 -0.226 RESID 539 (A): C 175.516 175.516 179.607 -4.091 RESID 539 (A): CA 54.526 54.526 54.504 0.022 RESID 539 (A): CB 18.780 18.780 16.973 1.808 RESID 539 (A): H 8.208 8.208 8.369 -0.161 RESID 540 (E): N 116.209 116.209 120.082 -3.873 RESID 540 (E): HA 3.933 3.933 4.105 -0.172 RESID 540 (E): C 176.525 176.525 176.994 -0.469 RESID 540 (E): CA 58.522 58.522 58.990 -0.468 RESID 540 (E): CB 28.907 28.907 29.503 -0.596 RESID 540 (E): H 8.162 8.162 8.683 -0.521 RESID 541 (G): N 107.297 107.297 104.791 2.506 RESID 541 (G): C 178.784 178.784 175.198 3.586 RESID 541 (G): CA 45.692 45.692 45.212 0.480 RESID 541 (G): H 8.033 8.033 8.117 -0.084 RESID 542 (I): N 121.066 121.066 118.281 2.785 RESID 542 (I): HA 3.765 3.765 3.622 0.143 RESID 542 (I): C 176.804 176.804 176.013 0.791 RESID 542 (I): CA 63.871 63.871 62.318 1.553 RESID 542 (I): CB 38.075 38.075 37.384 0.691 RESID 542 (I): H 7.870 7.870 7.982 -0.112 RESID 543 (Y): N 120.347 120.347 119.415 0.932 RESID 543 (Y): HA 4.144 4.144 4.603 -0.459 RESID 543 (Y): C 179.780 179.780 175.889 3.891 RESID 543 (Y): CA 60.629 60.629 58.883 1.746 RESID 543 (Y): CB 38.425 38.425 40.089 -1.664 RESID 543 (Y): H 8.066 8.066 8.088 -0.022 RESID 544 (A): N 119.787 119.787 122.337 -2.550 RESID 544 (A): HA 3.926 3.926 4.393 -0.467 RESID 544 (A): C 175.014 175.014 177.524 -2.510 RESID 544 (A): CA 54.262 54.262 53.402 0.860 RESID 544 (A): CB 18.991 18.991 19.843 -0.852 RESID 544 (A): H 7.910 7.910 8.002 -0.092 RESID 545 (E): N 115.906 115.906 118.437 -2.531 RESID 545 (E): HA 4.056 4.056 4.467 -0.411 RESID 545 (E): C 176.541 176.541 178.130 -1.589 RESID 545 (E): CA 56.978 56.978 56.077 0.901 RESID 545 (E): CB 29.625 29.625 32.299 -2.674 RESID 545 (E): H 7.866 7.866 8.156 -0.290 RESID 546 (G): N 107.293 107.293 109.171 -1.878 RESID 546 (G): C 180.358 180.358 174.307 6.051 RESID 546 (G): CA 45.645 45.645 46.910 -1.265 RESID 546 (G): H 8.019 8.019 8.430 -0.411 RESID 547 (L): N 121.469 121.469 114.242 7.227 RESID 547 (L): HA 4.147 4.147 4.480 -0.333 RESID 547 (L): C 176.730 176.730 176.374 0.356 RESID 547 (L): CA 55.851 55.851 56.195 -0.344 RESID 547 (L): CB 42.514 42.514 41.891 0.623 RESID 547 (L): H 7.892 7.892 7.708 0.184 RESID 548 (M): N 116.092 116.092 119.558 -3.466 RESID 548 (M): HA 4.218 4.218 4.477 -0.259 RESID 548 (M): C 177.832 177.832 177.109 0.723 RESID 548 (M): CA 55.861 55.861 55.963 -0.102 RESID 548 (M): CB 32.338 32.338 32.684 -0.345 RESID 548 (M): H 7.995 7.995 8.226 -0.231 RESID 549 (H): N 116.959 116.959 116.525 0.434 RESID 549 (H): HA 4.577 4.577 4.810 -0.233 RESID 549 (H): C 179.852 179.852 175.273 4.579 RESID 549 (H): CA 55.656 55.656 57.937 -2.281 RESID 549 (H): CB 28.847 28.847 28.916 -0.070 RESID 549 (H): H 8.074 8.074 8.437 -0.363 RESID 550 (N): N 118.599 118.599 117.012 1.587 RESID 550 (N): HA 4.611 4.611 4.832 -0.221 RESID 550 (N): C 178.753 178.753 174.828 3.925 RESID 550 (N): CA 53.651 53.651 54.422 -0.770 RESID 550 (N): CB 38.884 38.884 39.723 -0.839 RESID 550 (N): H 8.235 8.235 7.625 0.610 RESID 551 (Q): N 119.902 119.902 119.341 0.561 RESID 551 (Q): HA 4.203 4.203 4.127 0.076 RESID 551 (Q): C 178.390 178.390 175.706 2.684 RESID 551 (Q): CA 56.276 56.276 56.259 0.017 RESID 551 (Q): CB 28.931 28.931 26.713 2.218 RESID 551 (Q): H 8.359 8.359 8.212 0.147 RESID 552 (D): N 119.524 119.524 118.059 1.465 RESID 552 (D): HA 4.448 4.448 4.759 -0.311 RESID 552 (D): C 177.522 177.522 177.209 0.313 RESID 552 (D): CA 54.856 54.856 52.654 2.202 RESID 552 (D): CB 40.814 40.814 40.552 0.262 RESID 552 (D): H 8.190 8.190 8.643 -0.453 RESID 553 (G): N 108.043 108.043 107.014 1.029 RESID 553 (G): C 179.757 179.757 175.245 4.512 RESID 553 (G): CA 45.626 45.626 45.389 0.236 RESID 553 (G): H 8.130 8.130 8.076 0.054 RESID 554 (L): N 121.485 121.485 121.438 0.047 RESID 554 (L): HA 4.168 4.168 4.056 0.112 RESID 554 (L): C 176.732 176.732 178.312 -1.580 RESID 554 (L): CA 56.145 56.145 57.739 -1.594 RESID 554 (L): CB 42.513 42.513 41.825 0.688 RESID 554 (L): H 8.081 8.081 7.484 0.597 RESID 555 (I): N 117.390 117.390 118.183 -0.793 RESID 555 (I): HA 3.954 3.954 4.085 -0.131 RESID 555 (I): C 178.242 178.242 176.045 2.197 RESID 555 (I): CA 61.929 61.929 58.665 3.264 RESID 555 (I): CB 38.317 38.317 34.627 3.691 RESID 555 (I): H 7.976 7.976 7.706 0.270 RESID 556 (C): N 119.495 119.495 122.383 -2.888 RESID 556 (C): HA 4.411 4.411 4.381 0.030 RESID 556 (C): C 178.872 178.872 176.700 2.172 RESID 556 (C): CA 56.233 56.233 60.809 -4.576 RESID 556 (C): CB 41.438 41.438 26.449 14.989 RESID 556 (C): H 8.214 8.214 8.226 -0.012 RESID 557 (G): N 108.419 108.419 108.098 0.321 RESID 557 (G): C 180.393 180.393 175.622 4.771 RESID 557 (G): CA 45.701 45.701 46.397 -0.695 RESID 557 (G): H 8.141 8.141 8.530 -0.389 RESID 558 (L): N 120.318 120.318 118.571 1.747 RESID 558 (L): HA 4.237 4.237 4.148 0.089 RESID 558 (L): C 177.398 177.398 177.434 -0.036 RESID 558 (L): CA 55.730 55.730 56.788 -1.058 RESID 558 (L): CB 42.585 42.585 41.545 1.040 RESID 558 (L): H 7.837 7.837 7.235 0.602 RESID 559 (R): N 119.828 119.828 116.852 2.976 RESID 559 (R): HA 4.245 4.245 3.931 0.314 RESID 559 (R): C 179.052 179.052 175.820 3.232 RESID 559 (R): CA 55.773 55.773 57.104 -1.331 RESID 559 (R): CB 31.191 31.191 29.567 1.624 RESID 559 (R): H 8.007 8.007 8.007 -0.000 N HA C CA CB H RESID 509 (P): ----- -0.046 0.487 -1.046 -0.438 ----- RESID 510 (K): 7.595 -0.062 2.358 -0.579 0.309 -0.077 RESID 511 (C): -0.501 0.345 6.828 -4.752 16.484 -0.116 RESID 512 (N): 2.731 -0.108 ----- -0.356 -1.006 0.266 RESID 513 (P): ----- -0.486 1.879 0.629 0.144 ----- RESID 514 (N): 0.686 -0.160 3.600 -0.210 -0.340 0.243 RESID 515 (L): -2.129 -0.477 1.142 0.876 1.636 0.192 RESID 516 (H): -4.393 0.135 4.324 -2.938 -1.484 0.301 RESID 517 (Y): 1.581 -0.082 2.154 -0.750 1.543 0.193 RESID 518 (W): 1.018 -0.137 0.682 -0.978 -0.253 -0.526 RESID 519 (T): 2.801 0.521 4.104 -2.948 2.294 -0.328 RESID 520 (T): -1.924 -0.149 3.562 -2.454 0.684 -0.677 RESID 521 (Q): -0.606 -0.072 1.555 -1.921 0.371 -0.128 RESID 522 (D): 2.932 -0.260 0.602 0.138 0.019 0.318 RESID 523 (E): 0.536 -0.166 0.034 -1.216 -0.242 0.317 RESID 524 (G): 2.665 ----- 6.411 1.038 ----- 0.540 RESID 525 (A): -0.414 -0.520 -0.806 0.039 -0.807 0.041 RESID 526 (A): 0.480 -0.643 -1.042 0.883 -0.887 -0.014 RESID 527 (I): 2.585 -0.451 0.799 0.884 0.571 0.091 RESID 528 (G): 0.154 ----- 4.695 -1.213 ----- -0.595 RESID 529 (L): 2.632 -0.457 0.005 -0.872 0.424 0.332 RESID 530 (A): 0.409 -0.452 -1.241 2.222 0.019 0.317 RESID 531 (W): -9.105 -0.017 3.101 -1.854 0.497 -1.102 RESID 532 (I): 8.344 -0.646 ----- 6.216 ----- -0.344 RESID 533 (P): ----- -0.230 ----- 0.646 0.738 ----- RESID 534 (Y): ----- -0.223 ----- 0.769 -0.790 -0.698 RESID 535 (F): ----- -0.257 -0.922 0.567 0.579 -0.234 RESID 536 (G): -2.175 ----- ----- 2.807 ----- 0.046 RESID 537 (P): ----- -0.072 -1.658 2.057 -0.796 ----- RESID 538 (A): -1.449 0.164 -4.235 -0.465 0.429 -0.373 RESID 539 (A): 2.190 -0.226 -4.091 0.022 1.808 -0.161 RESID 540 (E): -3.873 -0.172 -0.469 -0.468 -0.596 -0.521 RESID 541 (G): 2.506 ----- 3.586 0.480 ----- -0.084 RESID 542 (I): 2.785 0.143 0.791 1.553 0.691 -0.112 RESID 543 (Y): 0.932 -0.459 3.891 1.746 -1.664 -0.022 RESID 544 (A): -2.550 -0.467 -2.510 0.860 -0.852 -0.092 RESID 545 (E): -2.531 -0.411 -1.589 0.901 -2.674 -0.290 RESID 546 (G): -1.878 ----- 6.051 -1.265 ----- -0.411 RESID 547 (L): 7.227 -0.333 0.356 -0.344 0.623 0.184 RESID 548 (M): -3.466 -0.259 0.723 -0.102 -0.345 -0.231 RESID 549 (H): 0.434 -0.233 4.579 -2.281 -0.070 -0.363 RESID 550 (N): 1.587 -0.221 3.925 -0.770 -0.839 0.610 RESID 551 (Q): 0.561 0.076 2.684 0.017 2.218 0.147 RESID 552 (D): 1.465 -0.311 0.313 2.202 0.262 -0.453 RESID 553 (G): 1.029 ----- 4.512 0.236 ----- 0.054 RESID 554 (L): 0.047 0.112 -1.580 -1.594 0.688 0.597 RESID 555 (I): -0.793 -0.131 2.197 3.264 3.691 0.270 RESID 556 (C): -2.888 0.030 2.172 -4.576 14.989 -0.012 RESID 557 (G): 0.321 ----- 4.771 -0.695 ----- -0.389 RESID 558 (L): 1.747 0.089 -0.036 -1.058 1.040 0.602 RESID 559 (R): 2.976 0.314 3.232 -1.331 1.624 -0.000 DATA CS_STAT_INFO N RMS: 3.083 ppm Count: 46 Average Difference: -0.483 +/- 3.079 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 45 Average Difference: 0.168 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 3.041 ppm Count: 46 Average Difference: -1.564 +/- 2.637 ppm DATA CS_STAT_INFO CA RMS: 1.855 ppm Count: 52 Average Difference: 0.167 +/- 1.865 ppm DATA CS_STAT_INFO CB RMS: 3.550 ppm Count: 44 Average Difference: -0.905 +/- 3.473 ppm DATA CS_STAT_INFO HN RMS: 0.371 ppm Count: 48 Average Difference: 0.055 +/- 0.371 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.532 0.189 RESID 508 (Q): HA 4.607 4.607 4.599 0.008 RESID 508 (Q): CA 53.627 53.627 54.302 -0.675 RESID 508 (Q): CB 28.849 28.849 29.592 -0.743 RESID 508 (Q): H 8.575 8.575 8.364 0.210 RESID 509 (P): HA 4.329 4.329 4.467 -0.138 RESID 509 (P): C 177.740 177.740 176.832 0.908 RESID 509 (P): CA 63.094 63.094 63.464 -0.369 RESID 509 (P): CB 32.083 32.083 32.592 -0.509 RESID 510 (K): N 121.228 121.228 114.505 6.723 RESID 510 (K): HA 4.233 4.233 4.058 0.175 RESID 510 (K): C 177.951 177.951 175.633 2.318 RESID 510 (K): CA 55.910 55.910 57.392 -1.482 RESID 510 (K): CB 32.985 32.985 30.481 2.504 RESID 510 (K): H 8.330 8.330 7.706 0.624 RESID 511 (C): N 119.374 119.374 119.411 -0.037 RESID 511 (C): HA 4.562 4.562 4.261 0.301 RESID 511 (C): C 180.885 180.885 174.465 6.420 RESID 511 (C): CA 55.085 55.085 59.964 -4.879 RESID 511 (C): CB 41.809 41.809 25.678 16.131 RESID 511 (C): H 8.284 8.284 8.344 -0.060 RESID 512 (N): N 122.292 122.292 122.441 -0.149 RESID 512 (N): HA 4.898 4.898 4.962 -0.064 RESID 512 (N): CA 50.921 50.921 51.484 -0.563 RESID 512 (N): CB 39.105 39.105 40.868 -1.763 RESID 512 (N): H 8.614 8.614 8.447 0.167 RESID 513 (P): HA 4.294 4.294 4.821 -0.527 RESID 513 (P): C 177.920 177.920 176.416 1.504 RESID 513 (P): CA 63.373 63.373 63.349 0.024 RESID 513 (P): CB 31.880 31.880 31.311 0.569 RESID 514 (N): N 117.476 117.476 117.719 -0.243 RESID 514 (N): HA 4.557 4.557 4.724 -0.167 RESID 514 (N): C 179.369 179.369 175.740 3.629 RESID 514 (N): CA 53.454 53.454 53.798 -0.344 RESID 514 (N): CB 38.954 38.954 39.021 -0.067 RESID 514 (N): H 8.285 8.285 8.486 -0.201 RESID 515 (L): N 121.054 121.054 122.773 -1.719 RESID 515 (L): HA 4.154 4.154 4.598 -0.444 RESID 515 (L): C 177.719 177.719 176.037 1.682 RESID 515 (L): CA 55.268 55.268 54.035 1.233 RESID 515 (L): CB 42.079 42.079 40.214 1.865 RESID 515 (L): H 7.770 7.770 7.509 0.261 RESID 516 (H): N 117.461 117.461 121.143 -3.682 RESID 516 (H): HA 4.451 4.451 4.296 0.155 RESID 516 (H): C 179.871 179.871 175.440 4.431 RESID 516 (H): CA 55.414 55.414 57.914 -2.500 RESID 516 (H): CB 28.867 28.867 30.217 -1.350 RESID 516 (H): H 8.126 8.126 7.756 0.370 RESID 517 (Y): N 120.302 120.302 118.194 2.108 RESID 517 (Y): HA 4.222 4.222 4.346 -0.124 RESID 517 (Y): C 178.883 178.883 176.291 2.592 RESID 517 (Y): CA 59.410 59.410 59.837 -0.426 RESID 517 (Y): CB 38.843 38.843 38.076 0.767 RESID 517 (Y): H 8.101 8.101 8.031 0.070 RESID 518 (W): N 118.660 118.660 118.028 0.632 RESID 518 (W): HA 4.569 4.569 4.852 -0.283 RESID 518 (W): C 178.468 178.468 177.549 0.919 RESID 518 (W): CA 57.501 57.501 58.152 -0.651 RESID 518 (W): CB 29.619 29.619 30.721 -1.102 RESID 518 (W): H 7.665 7.665 8.116 -0.451 RESID 519 (T): N 112.373 112.373 110.702 1.671 RESID 519 (T): HA 4.351 4.351 3.708 0.643 RESID 519 (T): C 179.594 179.594 175.389 4.205 RESID 519 (T): CA 61.654 61.654 64.745 -3.091 RESID 519 (T): CB 69.859 69.859 67.566 2.293 RESID 519 (T): H 7.894 7.894 8.167 -0.273 RESID 520 (T): N 114.438 114.438 116.028 -1.590 RESID 520 (T): HA 4.256 4.256 4.332 -0.076 RESID 520 (T): C 179.419 179.419 176.233 3.186 RESID 520 (T): CA 62.019 62.019 63.956 -1.937 RESID 520 (T): CB 69.709 69.709 69.000 0.709 RESID 520 (T): H 7.957 7.957 8.667 -0.710 RESID 521 (Q): N 121.453 121.453 120.944 0.509 RESID 521 (Q): HA 4.175 4.175 4.164 0.011 RESID 521 (Q): C 178.345 178.345 176.254 2.091 RESID 521 (Q): CA 56.302 56.302 59.185 -2.883 RESID 521 (Q): CB 29.118 29.118 28.822 0.296 RESID 521 (Q): H 8.224 8.224 8.450 -0.226 RESID 522 (D): N 120.227 120.227 117.691 2.536 RESID 522 (D): HA 4.461 4.461 4.742 -0.281 RESID 522 (D): C 177.838 177.838 177.344 0.494 RESID 522 (D): CA 54.741 54.741 55.348 -0.607 RESID 522 (D): CB 40.847 40.847 41.538 -0.691 RESID 522 (D): H 8.155 8.155 7.702 0.453 RESID 523 (E): N 120.511 120.511 118.649 1.862 RESID 523 (E): HA 4.102 4.102 4.262 -0.160 RESID 523 (E): C 177.165 177.165 177.218 -0.053 RESID 523 (E): CA 57.161 57.161 58.245 -1.084 RESID 523 (E): CB 29.153 29.153 29.564 -0.411 RESID 523 (E): H 8.250 8.250 7.822 0.427 RESID 524 (G): N 108.395 108.395 105.390 3.005 RESID 524 (G): C 179.999 179.999 173.572 6.427 RESID 524 (G): CA 45.791 45.791 44.727 1.064 RESID 524 (G): H 8.308 8.308 7.764 0.544 RESID 525 (A): N 123.026 123.026 123.429 -0.403 RESID 525 (A): HA 4.139 4.139 4.654 -0.515 RESID 525 (A): C 176.642 176.642 177.411 -0.769 RESID 525 (A): CA 52.706 52.706 52.612 0.094 RESID 525 (A): CB 19.148 19.148 19.942 -0.794 RESID 525 (A): H 7.884 7.884 7.850 0.034 RESID 526 (A): N 121.593 121.593 121.896 -0.303 RESID 526 (A): HA 4.164 4.164 4.645 -0.481 RESID 526 (A): C 176.320 176.320 176.614 -0.294 RESID 526 (A): CA 52.788 52.788 52.137 0.651 RESID 526 (A): CB 19.055 19.055 19.867 -0.812 RESID 526 (A): H 8.027 8.027 7.857 0.170 RESID 527 (I): N 117.907 117.907 113.793 4.114 RESID 527 (I): HA 3.874 3.874 4.089 -0.215 RESID 527 (I): C 177.983 177.983 176.965 1.018 RESID 527 (I): CA 61.894 61.894 60.335 1.559 RESID 527 (I): CB 38.485 38.485 37.510 0.976 RESID 527 (I): H 7.913 7.913 7.640 0.273 RESID 528 (G): N 109.328 109.328 108.332 0.996 RESID 528 (G): C 180.040 180.040 174.720 5.320 RESID 528 (G): CA 45.877 45.877 46.039 -0.162 RESID 528 (G): H 8.045 8.045 8.271 -0.226 RESID 529 (L): N 119.297 119.297 114.072 5.225 RESID 529 (L): HA 4.076 4.076 4.613 -0.537 RESID 529 (L): C 177.413 177.413 177.217 0.196 RESID 529 (L): CA 55.759 55.759 56.046 -0.287 RESID 529 (L): CB 42.321 42.321 42.208 0.113 RESID 529 (L): H 8.083 8.083 7.170 0.913 RESID 530 (A): N 120.355 120.355 119.874 0.481 RESID 530 (A): HA 4.035 4.035 4.849 -0.814 RESID 530 (A): C 177.142 177.142 178.990 -1.848 RESID 530 (A): CA 53.814 53.814 52.202 1.612 RESID 530 (A): CB 18.780 18.780 19.761 -0.980 RESID 530 (A): H 8.015 8.015 7.468 0.547 RESID 531 (W): N 114.575 114.575 121.163 -6.588 RESID 531 (W): HA 4.589 4.589 4.893 -0.304 RESID 531 (W): C 177.968 177.968 174.721 3.247 RESID 531 (W): CA 56.378 56.378 55.219 1.159 RESID 531 (W): CB 29.409 29.409 27.206 2.203 RESID 531 (W): H 7.398 7.398 8.505 -1.107 RESID 532 (I): N 121.501 121.501 114.198 7.303 RESID 532 (I): HA 3.768 3.768 4.516 -0.748 RESID 532 (I): CA 63.813 63.813 57.941 5.872 RESID 532 (I): H 7.197 7.197 7.756 -0.559 RESID 533 (P): HA 4.169 4.169 4.347 -0.178 RESID 533 (P): CA 64.431 64.431 63.913 0.517 RESID 533 (P): CB 32.238 32.238 30.903 1.335 RESID 534 (Y): HA 4.086 4.086 4.348 -0.262 RESID 534 (Y): CA 60.819 60.819 60.144 0.675 RESID 534 (Y): CB 38.437 38.437 39.040 -0.603 RESID 534 (Y): H 8.066 8.066 7.841 0.225 RESID 535 (F): HA 4.316 4.316 4.249 0.067 RESID 535 (F): C 175.669 175.669 176.510 -0.841 RESID 535 (F): CA 58.885 58.885 59.949 -1.064 RESID 535 (F): CB 40.304 40.304 39.238 1.066 RESID 535 (F): H 8.123 8.123 8.348 -0.225 RESID 536 (G): N 107.103 107.103 105.721 1.382 RESID 536 (G): CA 46.510 46.510 44.780 1.730 RESID 536 (G): H 8.031 8.031 7.930 0.101 RESID 537 (P): HA 4.210 4.210 4.518 -0.308 RESID 537 (P): C 175.183 175.183 176.704 -1.521 RESID 537 (P): CA 64.563 64.563 62.508 2.055 RESID 537 (P): CB 31.618 31.618 31.993 -0.375 RESID 538 (A): N 120.228 120.228 121.599 -1.371 RESID 538 (A): HA 4.095 4.095 4.040 0.055 RESID 538 (A): C 175.268 175.268 179.264 -3.996 RESID 538 (A): CA 54.373 54.373 54.578 -0.205 RESID 538 (A): CB 18.694 18.694 18.445 0.249 RESID 538 (A): H 7.799 7.799 8.196 -0.397 RESID 539 (A): N 120.412 120.412 119.138 1.274 RESID 539 (A): HA 3.883 3.883 4.117 -0.234 RESID 539 (A): C 175.516 175.516 179.825 -4.309 RESID 539 (A): CA 54.526 54.526 54.610 -0.084 RESID 539 (A): CB 18.780 18.780 16.989 1.791 RESID 539 (A): H 8.208 8.208 8.366 -0.158 RESID 540 (E): N 116.209 116.209 119.658 -3.449 RESID 540 (E): HA 3.933 3.933 4.158 -0.225 RESID 540 (E): C 176.525 176.525 177.336 -0.811 RESID 540 (E): CA 58.522 58.522 59.208 -0.686 RESID 540 (E): CB 28.907 28.907 29.541 -0.634 RESID 540 (E): H 8.162 8.162 8.832 -0.670 RESID 541 (G): N 107.297 107.297 104.977 2.320 RESID 541 (G): C 178.784 178.784 175.543 3.241 RESID 541 (G): CA 45.692 45.692 45.195 0.497 RESID 541 (G): H 8.033 8.033 8.187 -0.154 RESID 542 (I): N 121.066 121.066 118.600 2.466 RESID 542 (I): HA 3.765 3.765 3.822 -0.057 RESID 542 (I): C 176.804 176.804 176.000 0.804 RESID 542 (I): CA 63.871 63.871 62.050 1.821 RESID 542 (I): CB 38.075 38.075 37.357 0.718 RESID 542 (I): H 7.870 7.870 7.926 -0.056 RESID 543 (Y): N 120.347 120.347 119.962 0.385 RESID 543 (Y): HA 4.144 4.144 4.604 -0.460 RESID 543 (Y): C 179.780 179.780 175.636 4.144 RESID 543 (Y): CA 60.629 60.629 58.773 1.856 RESID 543 (Y): CB 38.425 38.425 39.826 -1.401 RESID 543 (Y): H 8.066 8.066 8.259 -0.193 RESID 544 (A): N 119.787 119.787 121.790 -2.003 RESID 544 (A): HA 3.926 3.926 4.303 -0.377 RESID 544 (A): C 175.014 175.014 177.181 -2.167 RESID 544 (A): CA 54.262 54.262 52.999 1.263 RESID 544 (A): CB 18.991 18.991 20.266 -1.275 RESID 544 (A): H 7.910 7.910 7.777 0.133 RESID 545 (E): N 115.906 115.906 118.080 -2.174 RESID 545 (E): HA 4.056 4.056 4.394 -0.338 RESID 545 (E): C 176.541 176.541 178.067 -1.526 RESID 545 (E): CA 56.978 56.978 56.297 0.681 RESID 545 (E): CB 29.625 29.625 32.196 -2.571 RESID 545 (E): H 7.866 7.866 8.179 -0.313 RESID 546 (G): N 107.293 107.293 109.166 -1.873 RESID 546 (G): C 180.358 180.358 174.289 6.069 RESID 546 (G): CA 45.645 45.645 47.035 -1.390 RESID 546 (G): H 8.019 8.019 8.331 -0.312 RESID 547 (L): N 121.469 121.469 113.788 7.681 RESID 547 (L): HA 4.147 4.147 4.417 -0.270 RESID 547 (L): C 176.730 176.730 176.190 0.540 RESID 547 (L): CA 55.851 55.851 56.090 -0.239 RESID 547 (L): CB 42.514 42.514 42.033 0.481 RESID 547 (L): H 7.892 7.892 7.557 0.335 RESID 548 (M): N 116.092 116.092 119.170 -3.078 RESID 548 (M): HA 4.218 4.218 4.462 -0.244 RESID 548 (M): C 177.832 177.832 177.115 0.717 RESID 548 (M): CA 55.861 55.861 54.951 0.910 RESID 548 (M): CB 32.338 32.338 32.604 -0.266 RESID 548 (M): H 7.995 7.995 8.344 -0.349 RESID 549 (H): N 116.959 116.959 116.935 0.024 RESID 549 (H): HA 4.577 4.577 4.665 -0.088 RESID 549 (H): C 179.852 179.852 175.285 4.567 RESID 549 (H): CA 55.656 55.656 57.689 -2.033 RESID 549 (H): CB 28.847 28.847 28.841 0.006 RESID 549 (H): H 8.074 8.074 8.293 -0.219 RESID 550 (N): N 118.599 118.599 117.081 1.518 RESID 550 (N): HA 4.611 4.611 4.841 -0.230 RESID 550 (N): C 178.753 178.753 175.170 3.583 RESID 550 (N): CA 53.651 53.651 54.391 -0.740 RESID 550 (N): CB 38.884 38.884 39.846 -0.962 RESID 550 (N): H 8.235 8.235 7.824 0.411 RESID 551 (Q): N 119.902 119.902 119.521 0.381 RESID 551 (Q): HA 4.203 4.203 4.132 0.071 RESID 551 (Q): C 178.390 178.390 175.594 2.796 RESID 551 (Q): CA 56.276 56.276 56.195 0.081 RESID 551 (Q): CB 28.931 28.931 26.802 2.128 RESID 551 (Q): H 8.359 8.359 7.379 0.980 RESID 552 (D): N 119.524 119.524 117.981 1.543 RESID 552 (D): HA 4.448 4.448 4.814 -0.366 RESID 552 (D): C 177.522 177.522 177.053 0.469 RESID 552 (D): CA 54.856 54.856 52.322 2.534 RESID 552 (D): CB 40.814 40.814 40.798 0.016 RESID 552 (D): H 8.190 8.190 8.460 -0.270 RESID 553 (G): N 108.043 108.043 107.155 0.888 RESID 553 (G): C 179.757 179.757 175.511 4.246 RESID 553 (G): CA 45.626 45.626 45.376 0.250 RESID 553 (G): H 8.130 8.130 7.998 0.132 RESID 554 (L): N 121.485 121.485 122.680 -1.195 RESID 554 (L): HA 4.168 4.168 4.086 0.082 RESID 554 (L): C 176.732 176.732 178.005 -1.273 RESID 554 (L): CA 56.145 56.145 57.914 -1.769 RESID 554 (L): CB 42.513 42.513 41.934 0.579 RESID 554 (L): H 8.081 8.081 7.386 0.695 RESID 555 (I): N 117.390 117.390 118.532 -1.142 RESID 555 (I): HA 3.954 3.954 4.044 -0.090 RESID 555 (I): C 178.242 178.242 176.459 1.783 RESID 555 (I): CA 61.929 61.929 59.006 2.923 RESID 555 (I): CB 38.317 38.317 34.510 3.807 RESID 555 (I): H 7.976 7.976 7.769 0.207 RESID 556 (C): N 119.495 119.495 123.077 -3.582 RESID 556 (C): HA 4.411 4.411 4.212 0.199 RESID 556 (C): C 178.872 178.872 176.645 2.227 RESID 556 (C): CA 56.233 56.233 61.327 -5.094 RESID 556 (C): CB 41.438 41.438 26.297 15.141 RESID 556 (C): H 8.214 8.214 8.706 -0.492 RESID 557 (G): N 108.419 108.419 108.267 0.152 RESID 557 (G): C 180.393 180.393 176.168 4.225 RESID 557 (G): CA 45.701 45.701 47.183 -1.482 RESID 557 (G): H 8.141 8.141 8.634 -0.493 RESID 558 (L): N 120.318 120.318 119.736 0.582 RESID 558 (L): HA 4.237 4.237 4.078 0.159 RESID 558 (L): C 177.398 177.398 177.468 -0.070 RESID 558 (L): CA 55.730 55.730 56.615 -0.885 RESID 558 (L): CB 42.585 42.585 41.389 1.196 RESID 558 (L): H 7.837 7.837 7.353 0.484 RESID 559 (R): N 119.828 119.828 117.075 2.753 RESID 559 (R): HA 4.245 4.245 3.918 0.327 RESID 559 (R): C 179.052 179.052 176.163 2.889 RESID 559 (R): CA 55.773 55.773 57.258 -1.485 RESID 559 (R): CB 31.191 31.191 29.370 1.821 RESID 559 (R): H 8.007 8.007 7.608 0.399 N HA C CA CB H RESID 509 (P): ----- -0.138 0.908 -0.369 -0.509 ----- RESID 510 (K): 6.723 0.175 2.318 -1.482 2.504 0.624 RESID 511 (C): -0.037 0.301 6.420 -4.879 16.131 -0.060 RESID 512 (N): -0.149 -0.064 ----- -0.563 -1.763 0.167 RESID 513 (P): ----- -0.527 1.504 0.024 0.569 ----- RESID 514 (N): -0.243 -0.167 3.629 -0.344 -0.067 -0.201 RESID 515 (L): -1.719 -0.444 1.682 1.233 1.865 0.261 RESID 516 (H): -3.682 0.155 4.431 -2.500 -1.350 0.370 RESID 517 (Y): 2.108 -0.124 2.592 -0.426 0.767 0.070 RESID 518 (W): 0.632 -0.283 0.919 -0.651 -1.102 -0.451 RESID 519 (T): 1.671 0.643 4.205 -3.091 2.293 -0.273 RESID 520 (T): -1.590 -0.076 3.186 -1.937 0.709 -0.710 RESID 521 (Q): 0.509 0.011 2.091 -2.883 0.296 -0.226 RESID 522 (D): 2.536 -0.281 0.494 -0.607 -0.691 0.453 RESID 523 (E): 1.862 -0.160 -0.053 -1.084 -0.411 0.427 RESID 524 (G): 3.005 ----- 6.427 1.064 ----- 0.544 RESID 525 (A): -0.403 -0.515 -0.769 0.094 -0.794 0.034 RESID 526 (A): -0.303 -0.481 -0.294 0.651 -0.812 0.170 RESID 527 (I): 4.114 -0.215 1.018 1.559 0.976 0.273 RESID 528 (G): 0.996 ----- 5.320 -0.162 ----- -0.226 RESID 529 (L): 5.225 -0.537 0.196 -0.287 0.113 0.913 RESID 530 (A): 0.481 -0.814 -1.848 1.612 -0.980 0.547 RESID 531 (W): -6.588 -0.304 3.247 1.159 2.203 -1.107 RESID 532 (I): 7.303 -0.748 ----- 5.872 ----- -0.559 RESID 533 (P): ----- -0.178 ----- 0.517 1.335 ----- RESID 534 (Y): ----- -0.262 ----- 0.675 -0.603 0.225 RESID 535 (F): ----- 0.067 -0.841 -1.064 1.066 -0.225 RESID 536 (G): 1.382 ----- ----- 1.730 ----- 0.101 RESID 537 (P): ----- -0.308 -1.521 2.055 -0.375 ----- RESID 538 (A): -1.371 0.055 -3.996 -0.205 0.249 -0.397 RESID 539 (A): 1.274 -0.234 -4.309 -0.084 1.791 -0.158 RESID 540 (E): -3.449 -0.225 -0.811 -0.686 -0.634 -0.670 RESID 541 (G): 2.320 ----- 3.241 0.497 ----- -0.154 RESID 542 (I): 2.466 -0.057 0.804 1.821 0.718 -0.056 RESID 543 (Y): 0.385 -0.460 4.144 1.856 -1.401 -0.193 RESID 544 (A): -2.003 -0.377 -2.167 1.263 -1.275 0.133 RESID 545 (E): -2.174 -0.338 -1.526 0.681 -2.571 -0.313 RESID 546 (G): -1.873 ----- 6.069 -1.390 ----- -0.312 RESID 547 (L): 7.681 -0.270 0.540 -0.239 0.481 0.335 RESID 548 (M): -3.078 -0.244 0.717 0.910 -0.266 -0.349 RESID 549 (H): 0.024 -0.088 4.567 -2.033 0.006 -0.219 RESID 550 (N): 1.518 -0.230 3.583 -0.740 -0.962 0.411 RESID 551 (Q): 0.381 0.071 2.796 0.081 2.128 0.980 RESID 552 (D): 1.543 -0.366 0.469 2.534 0.016 -0.270 RESID 553 (G): 0.888 ----- 4.246 0.250 ----- 0.132 RESID 554 (L): -1.195 0.082 -1.273 -1.769 0.579 0.695 RESID 555 (I): -1.142 -0.090 1.783 2.923 3.807 0.207 RESID 556 (C): -3.582 0.199 2.227 -5.094 15.141 -0.492 RESID 557 (G): 0.152 ----- 4.225 -1.482 ----- -0.493 RESID 558 (L): 0.582 0.159 -0.070 -0.885 1.196 0.484 RESID 559 (R): 2.753 0.327 2.889 -1.485 1.821 0.399 DATA CS_STAT_INFO N RMS: 2.845 ppm Count: 46 Average Difference: -0.568 +/- 2.819 ppm DATA CS_STAT_INFO HA RMS: 0.324 ppm Count: 45 Average Difference: 0.163 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 3.013 ppm Count: 46 Average Difference: -1.596 +/- 2.584 ppm DATA CS_STAT_INFO CA RMS: 1.843 ppm Count: 52 Average Difference: 0.155 +/- 1.854 ppm DATA CS_STAT_INFO CB RMS: 3.583 ppm Count: 44 Average Difference: -0.942 +/- 3.497 ppm DATA CS_STAT_INFO HN RMS: 0.433 ppm Count: 48 Average Difference: -0.022 +/- 0.437 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 119.914 0.807 RESID 508 (Q): HA 4.607 4.607 4.665 -0.058 RESID 508 (Q): CA 53.627 53.627 53.654 -0.027 RESID 508 (Q): CB 28.849 28.849 29.973 -1.124 RESID 508 (Q): H 8.575 8.575 8.314 0.261 RESID 509 (P): HA 4.329 4.329 4.374 -0.045 RESID 509 (P): C 177.740 177.740 176.623 1.117 RESID 509 (P): CA 63.094 63.094 63.516 -0.422 RESID 509 (P): CB 32.083 32.083 32.038 0.045 RESID 510 (K): N 121.228 121.228 115.423 5.805 RESID 510 (K): HA 4.233 4.233 4.093 0.141 RESID 510 (K): C 177.951 177.951 175.372 2.579 RESID 510 (K): CA 55.910 55.910 56.623 -0.713 RESID 510 (K): CB 32.985 32.985 30.497 2.488 RESID 510 (K): H 8.330 8.330 8.254 0.076 RESID 511 (C): N 119.374 119.374 118.392 0.982 RESID 511 (C): HA 4.562 4.562 4.281 0.281 RESID 511 (C): C 180.885 180.885 174.913 5.972 RESID 511 (C): CA 55.085 55.085 60.051 -4.966 RESID 511 (C): CB 41.809 41.809 25.932 15.877 RESID 511 (C): H 8.284 8.284 8.306 -0.022 RESID 512 (N): N 122.292 122.292 123.488 -1.196 RESID 512 (N): HA 4.898 4.898 5.005 -0.107 RESID 512 (N): CA 50.921 50.921 51.223 -0.302 RESID 512 (N): CB 39.105 39.105 40.087 -0.982 RESID 512 (N): H 8.614 8.614 8.513 0.101 RESID 513 (P): HA 4.294 4.294 4.794 -0.500 RESID 513 (P): C 177.920 177.920 175.924 1.996 RESID 513 (P): CA 63.373 63.373 63.158 0.215 RESID 513 (P): CB 31.880 31.880 31.456 0.424 RESID 514 (N): N 117.476 117.476 116.120 1.356 RESID 514 (N): HA 4.557 4.557 4.612 -0.055 RESID 514 (N): C 179.369 179.369 175.883 3.486 RESID 514 (N): CA 53.454 53.454 53.646 -0.192 RESID 514 (N): CB 38.954 38.954 39.408 -0.454 RESID 514 (N): H 8.285 8.285 7.955 0.330 RESID 515 (L): N 121.054 121.054 123.115 -2.061 RESID 515 (L): HA 4.154 4.154 4.373 -0.219 RESID 515 (L): C 177.719 177.719 176.173 1.546 RESID 515 (L): CA 55.268 55.268 54.338 0.930 RESID 515 (L): CB 42.079 42.079 40.115 1.964 RESID 515 (L): H 7.770 7.770 7.514 0.256 RESID 516 (H): N 117.461 117.461 118.267 -0.806 RESID 516 (H): HA 4.451 4.451 4.296 0.155 RESID 516 (H): C 179.871 179.871 175.218 4.653 RESID 516 (H): CA 55.414 55.414 56.857 -1.443 RESID 516 (H): CB 28.867 28.867 29.968 -1.101 RESID 516 (H): H 8.126 8.126 7.353 0.773 RESID 517 (Y): N 120.302 120.302 120.635 -0.333 RESID 517 (Y): HA 4.222 4.222 4.241 -0.019 RESID 517 (Y): C 178.883 178.883 176.300 2.583 RESID 517 (Y): CA 59.410 59.410 59.745 -0.335 RESID 517 (Y): CB 38.843 38.843 37.809 1.034 RESID 517 (Y): H 8.101 8.101 7.919 0.182 RESID 518 (W): N 118.660 118.660 117.261 1.399 RESID 518 (W): HA 4.569 4.569 5.015 -0.446 RESID 518 (W): C 178.468 178.468 177.423 1.045 RESID 518 (W): CA 57.501 57.501 57.394 0.107 RESID 518 (W): CB 29.619 29.619 29.634 -0.015 RESID 518 (W): H 7.665 7.665 8.248 -0.583 RESID 519 (T): N 112.373 112.373 111.239 1.134 RESID 519 (T): HA 4.351 4.351 3.819 0.532 RESID 519 (T): C 179.594 179.594 175.211 4.383 RESID 519 (T): CA 61.654 61.654 64.738 -3.084 RESID 519 (T): CB 69.859 69.859 67.646 2.213 RESID 519 (T): H 7.894 7.894 7.886 0.008 RESID 520 (T): N 114.438 114.438 115.485 -1.047 RESID 520 (T): HA 4.256 4.256 4.362 -0.106 RESID 520 (T): C 179.419 179.419 175.415 4.004 RESID 520 (T): CA 62.019 62.019 63.652 -1.633 RESID 520 (T): CB 69.709 69.709 68.697 1.012 RESID 520 (T): H 7.957 7.957 8.538 -0.581 RESID 521 (Q): N 121.453 121.453 121.975 -0.522 RESID 521 (Q): HA 4.175 4.175 4.166 0.009 RESID 521 (Q): C 178.345 178.345 176.370 1.975 RESID 521 (Q): CA 56.302 56.302 58.469 -2.167 RESID 521 (Q): CB 29.118 29.118 28.782 0.336 RESID 521 (Q): H 8.224 8.224 8.594 -0.370 RESID 522 (D): N 120.227 120.227 117.472 2.755 RESID 522 (D): HA 4.461 4.461 4.761 -0.300 RESID 522 (D): C 177.838 177.838 177.301 0.537 RESID 522 (D): CA 54.741 54.741 54.905 -0.164 RESID 522 (D): CB 40.847 40.847 40.936 -0.089 RESID 522 (D): H 8.155 8.155 7.826 0.329 RESID 523 (E): N 120.511 120.511 119.527 0.984 RESID 523 (E): HA 4.102 4.102 4.228 -0.126 RESID 523 (E): C 177.165 177.165 177.540 -0.375 RESID 523 (E): CA 57.161 57.161 58.315 -1.154 RESID 523 (E): CB 29.153 29.153 29.589 -0.436 RESID 523 (E): H 8.250 8.250 8.014 0.236 RESID 524 (G): N 108.395 108.395 105.677 2.718 RESID 524 (G): C 179.999 179.999 173.521 6.478 RESID 524 (G): CA 45.791 45.791 44.588 1.203 RESID 524 (G): H 8.308 8.308 7.863 0.445 RESID 525 (A): N 123.026 123.026 123.425 -0.399 RESID 525 (A): HA 4.139 4.139 4.650 -0.511 RESID 525 (A): C 176.642 176.642 177.426 -0.784 RESID 525 (A): CA 52.706 52.706 52.622 0.084 RESID 525 (A): CB 19.148 19.148 19.970 -0.822 RESID 525 (A): H 7.884 7.884 7.836 0.048 RESID 526 (A): N 121.593 121.593 121.193 0.400 RESID 526 (A): HA 4.164 4.164 4.797 -0.633 RESID 526 (A): C 176.320 176.320 177.338 -1.018 RESID 526 (A): CA 52.788 52.788 51.864 0.924 RESID 526 (A): CB 19.055 19.055 19.924 -0.869 RESID 526 (A): H 8.027 8.027 8.009 0.018 RESID 527 (I): N 117.907 117.907 115.134 2.773 RESID 527 (I): HA 3.874 3.874 4.349 -0.475 RESID 527 (I): C 177.983 177.983 177.185 0.798 RESID 527 (I): CA 61.894 61.894 61.041 0.854 RESID 527 (I): CB 38.485 38.485 38.086 0.399 RESID 527 (I): H 7.913 7.913 7.809 0.104 RESID 528 (G): N 109.328 109.328 108.951 0.377 RESID 528 (G): C 180.040 180.040 175.400 4.640 RESID 528 (G): CA 45.877 45.877 47.027 -1.150 RESID 528 (G): H 8.045 8.045 8.562 -0.517 RESID 529 (L): N 119.297 119.297 115.483 3.814 RESID 529 (L): HA 4.076 4.076 4.731 -0.655 RESID 529 (L): C 177.413 177.413 177.264 0.149 RESID 529 (L): CA 55.759 55.759 55.545 0.214 RESID 529 (L): CB 42.321 42.321 42.319 0.002 RESID 529 (L): H 8.083 8.083 7.440 0.643 RESID 530 (A): N 120.355 120.355 118.991 1.364 RESID 530 (A): HA 4.035 4.035 4.745 -0.710 RESID 530 (A): C 177.142 177.142 178.805 -1.663 RESID 530 (A): CA 53.814 53.814 51.857 1.957 RESID 530 (A): CB 18.780 18.780 19.928 -1.148 RESID 530 (A): H 8.015 8.015 7.423 0.592 RESID 531 (W): N 114.575 114.575 123.184 -8.609 RESID 531 (W): HA 4.589 4.589 4.659 -0.070 RESID 531 (W): C 177.968 177.968 174.861 3.107 RESID 531 (W): CA 56.378 56.378 58.099 -1.721 RESID 531 (W): CB 29.409 29.409 28.793 0.616 RESID 531 (W): H 7.398 7.398 8.391 -0.993 RESID 532 (I): N 121.501 121.501 113.266 8.235 RESID 532 (I): HA 3.768 3.768 4.586 -0.818 RESID 532 (I): CA 63.813 63.813 58.100 5.713 RESID 532 (I): H 7.197 7.197 7.773 -0.576 RESID 533 (P): HA 4.169 4.169 4.381 -0.212 RESID 533 (P): CA 64.431 64.431 63.628 0.803 RESID 533 (P): CB 32.238 32.238 30.831 1.407 RESID 534 (Y): HA 4.086 4.086 4.376 -0.290 RESID 534 (Y): CA 60.819 60.819 59.800 1.018 RESID 534 (Y): CB 38.437 38.437 38.855 -0.418 RESID 534 (Y): H 8.066 8.066 8.022 0.044 RESID 535 (F): HA 4.316 4.316 4.227 0.089 RESID 535 (F): C 175.669 175.669 176.627 -0.958 RESID 535 (F): CA 58.885 58.885 60.017 -1.132 RESID 535 (F): CB 40.304 40.304 39.356 0.948 RESID 535 (F): H 8.123 8.123 8.345 -0.222 RESID 536 (G): N 107.103 107.103 105.617 1.486 RESID 536 (G): CA 46.510 46.510 44.803 1.707 RESID 536 (G): H 8.031 8.031 7.912 0.119 RESID 537 (P): HA 4.210 4.210 4.506 -0.296 RESID 537 (P): C 175.183 175.183 176.443 -1.260 RESID 537 (P): CA 64.563 64.563 62.610 1.953 RESID 537 (P): CB 31.618 31.618 31.775 -0.157 RESID 538 (A): N 120.228 120.228 121.361 -1.133 RESID 538 (A): HA 4.095 4.095 4.032 0.063 RESID 538 (A): C 175.268 175.268 178.718 -3.450 RESID 538 (A): CA 54.373 54.373 54.209 0.164 RESID 538 (A): CB 18.694 18.694 18.583 0.111 RESID 538 (A): H 7.799 7.799 8.231 -0.432 RESID 539 (A): N 120.412 120.412 119.347 1.065 RESID 539 (A): HA 3.883 3.883 4.043 -0.160 RESID 539 (A): C 175.516 175.516 179.641 -4.125 RESID 539 (A): CA 54.526 54.526 54.600 -0.074 RESID 539 (A): CB 18.780 18.780 17.012 1.768 RESID 539 (A): H 8.208 8.208 8.306 -0.098 RESID 540 (E): N 116.209 116.209 119.863 -3.654 RESID 540 (E): HA 3.933 3.933 4.059 -0.126 RESID 540 (E): C 176.525 176.525 177.220 -0.695 RESID 540 (E): CA 58.522 58.522 59.213 -0.691 RESID 540 (E): CB 28.907 28.907 29.519 -0.612 RESID 540 (E): H 8.162 8.162 8.639 -0.477 RESID 541 (G): N 107.297 107.297 103.031 4.266 RESID 541 (G): C 178.784 178.784 174.980 3.804 RESID 541 (G): CA 45.692 45.692 45.009 0.683 RESID 541 (G): H 8.033 8.033 8.270 -0.237 RESID 542 (I): N 121.066 121.066 117.056 4.010 RESID 542 (I): HA 3.765 3.765 3.909 -0.144 RESID 542 (I): C 176.804 176.804 175.716 1.088 RESID 542 (I): CA 63.871 63.871 62.112 1.759 RESID 542 (I): CB 38.075 38.075 37.453 0.622 RESID 542 (I): H 7.870 7.870 7.273 0.597 RESID 543 (Y): N 120.347 120.347 119.248 1.099 RESID 543 (Y): HA 4.144 4.144 4.544 -0.400 RESID 543 (Y): C 179.780 179.780 175.544 4.236 RESID 543 (Y): CA 60.629 60.629 58.433 2.196 RESID 543 (Y): CB 38.425 38.425 39.840 -1.415 RESID 543 (Y): H 8.066 8.066 8.072 -0.006 RESID 544 (A): N 119.787 119.787 121.901 -2.114 RESID 544 (A): HA 3.926 3.926 4.299 -0.373 RESID 544 (A): C 175.014 175.014 177.226 -2.212 RESID 544 (A): CA 54.262 54.262 53.031 1.231 RESID 544 (A): CB 18.991 18.991 20.156 -1.165 RESID 544 (A): H 7.910 7.910 7.778 0.132 RESID 545 (E): N 115.906 115.906 118.430 -2.524 RESID 545 (E): HA 4.056 4.056 4.379 -0.323 RESID 545 (E): C 176.541 176.541 178.025 -1.484 RESID 545 (E): CA 56.978 56.978 56.211 0.767 RESID 545 (E): CB 29.625 29.625 32.176 -2.551 RESID 545 (E): H 7.866 7.866 7.882 -0.016 RESID 546 (G): N 107.293 107.293 109.329 -2.036 RESID 546 (G): C 180.358 180.358 174.359 5.999 RESID 546 (G): CA 45.645 45.645 46.798 -1.153 RESID 546 (G): H 8.019 8.019 8.340 -0.321 RESID 547 (L): N 121.469 121.469 114.945 6.524 RESID 547 (L): HA 4.147 4.147 4.520 -0.373 RESID 547 (L): C 176.730 176.730 176.548 0.182 RESID 547 (L): CA 55.851 55.851 56.530 -0.679 RESID 547 (L): CB 42.514 42.514 42.042 0.472 RESID 547 (L): H 7.892 7.892 7.778 0.114 RESID 548 (M): N 116.092 116.092 119.146 -3.054 RESID 548 (M): HA 4.218 4.218 4.553 -0.335 RESID 548 (M): C 177.832 177.832 177.312 0.520 RESID 548 (M): CA 55.861 55.861 55.604 0.257 RESID 548 (M): CB 32.338 32.338 32.648 -0.310 RESID 548 (M): H 7.995 7.995 8.041 -0.046 RESID 549 (H): N 116.959 116.959 118.948 -1.989 RESID 549 (H): HA 4.577 4.577 4.595 -0.018 RESID 549 (H): C 179.852 179.852 175.240 4.612 RESID 549 (H): CA 55.656 55.656 58.379 -2.723 RESID 549 (H): CB 28.847 28.847 29.578 -0.731 RESID 549 (H): H 8.074 8.074 8.625 -0.551 RESID 550 (N): N 118.599 118.599 116.264 2.335 RESID 550 (N): HA 4.611 4.611 4.572 0.039 RESID 550 (N): C 178.753 178.753 174.772 3.981 RESID 550 (N): CA 53.651 53.651 54.636 -0.985 RESID 550 (N): CB 38.884 38.884 40.070 -1.186 RESID 550 (N): H 8.235 8.235 7.954 0.281 RESID 551 (Q): N 119.902 119.902 119.819 0.083 RESID 551 (Q): HA 4.203 4.203 4.194 0.009 RESID 551 (Q): C 178.390 178.390 175.575 2.815 RESID 551 (Q): CA 56.276 56.276 56.224 0.052 RESID 551 (Q): CB 28.931 28.931 26.901 2.030 RESID 551 (Q): H 8.359 8.359 8.208 0.151 RESID 552 (D): N 119.524 119.524 118.435 1.089 RESID 552 (D): HA 4.448 4.448 4.807 -0.359 RESID 552 (D): C 177.522 177.522 176.749 0.773 RESID 552 (D): CA 54.856 54.856 53.838 1.018 RESID 552 (D): CB 40.814 40.814 40.602 0.212 RESID 552 (D): H 8.190 8.190 8.570 -0.380 RESID 553 (G): N 108.043 108.043 107.189 0.854 RESID 553 (G): C 179.757 179.757 175.054 4.703 RESID 553 (G): CA 45.626 45.626 45.045 0.581 RESID 553 (G): H 8.130 8.130 8.082 0.048 RESID 554 (L): N 121.485 121.485 121.042 0.443 RESID 554 (L): HA 4.168 4.168 4.096 0.072 RESID 554 (L): C 176.732 176.732 178.350 -1.618 RESID 554 (L): CA 56.145 56.145 57.883 -1.738 RESID 554 (L): CB 42.513 42.513 42.010 0.503 RESID 554 (L): H 8.081 8.081 7.451 0.630 RESID 555 (I): N 117.390 117.390 118.849 -1.459 RESID 555 (I): HA 3.954 3.954 4.183 -0.229 RESID 555 (I): C 178.242 178.242 176.312 1.930 RESID 555 (I): CA 61.929 61.929 58.725 3.204 RESID 555 (I): CB 38.317 38.317 34.666 3.651 RESID 555 (I): H 7.976 7.976 7.888 0.088 RESID 556 (C): N 119.495 119.495 118.022 1.473 RESID 556 (C): HA 4.411 4.411 4.514 -0.103 RESID 556 (C): C 178.872 178.872 176.841 2.031 RESID 556 (C): CA 56.233 56.233 58.987 -2.754 RESID 556 (C): CB 41.438 41.438 26.876 14.562 RESID 556 (C): H 8.214 8.214 7.778 0.436 RESID 557 (G): N 108.419 108.419 109.558 -1.139 RESID 557 (G): C 180.393 180.393 175.463 4.930 RESID 557 (G): CA 45.701 45.701 46.978 -1.277 RESID 557 (G): H 8.141 8.141 8.511 -0.370 RESID 558 (L): N 120.318 120.318 118.273 2.045 RESID 558 (L): HA 4.237 4.237 4.040 0.197 RESID 558 (L): C 177.398 177.398 177.263 0.135 RESID 558 (L): CA 55.730 55.730 56.240 -0.510 RESID 558 (L): CB 42.585 42.585 41.942 0.643 RESID 558 (L): H 7.837 7.837 7.384 0.453 RESID 559 (R): N 119.828 119.828 117.242 2.586 RESID 559 (R): HA 4.245 4.245 3.896 0.349 RESID 559 (R): C 179.052 179.052 175.755 3.297 RESID 559 (R): CA 55.773 55.773 57.296 -1.523 RESID 559 (R): CB 31.191 31.191 29.518 1.673 RESID 559 (R): H 8.007 8.007 7.691 0.316 N HA C CA CB H RESID 509 (P): ----- -0.045 1.117 -0.422 0.045 ----- RESID 510 (K): 5.805 0.141 2.579 -0.713 2.488 0.076 RESID 511 (C): 0.982 0.281 5.972 -4.966 15.877 -0.022 RESID 512 (N): -1.196 -0.107 ----- -0.302 -0.982 0.101 RESID 513 (P): ----- -0.500 1.996 0.215 0.424 ----- RESID 514 (N): 1.356 -0.055 3.486 -0.192 -0.454 0.330 RESID 515 (L): -2.061 -0.219 1.546 0.930 1.964 0.256 RESID 516 (H): -0.806 0.155 4.653 -1.443 -1.101 0.773 RESID 517 (Y): -0.333 -0.019 2.583 -0.335 1.034 0.182 RESID 518 (W): 1.399 -0.446 1.045 0.107 -0.015 -0.583 RESID 519 (T): 1.134 0.532 4.383 -3.084 2.213 0.008 RESID 520 (T): -1.047 -0.106 4.004 -1.633 1.012 -0.581 RESID 521 (Q): -0.522 0.009 1.975 -2.167 0.336 -0.370 RESID 522 (D): 2.755 -0.300 0.537 -0.164 -0.089 0.329 RESID 523 (E): 0.984 -0.126 -0.375 -1.154 -0.436 0.236 RESID 524 (G): 2.718 ----- 6.478 1.203 ----- 0.445 RESID 525 (A): -0.399 -0.511 -0.784 0.084 -0.822 0.048 RESID 526 (A): 0.400 -0.633 -1.018 0.924 -0.869 0.018 RESID 527 (I): 2.773 -0.475 0.798 0.854 0.399 0.104 RESID 528 (G): 0.377 ----- 4.640 -1.150 ----- -0.517 RESID 529 (L): 3.814 -0.655 0.149 0.214 0.002 0.643 RESID 530 (A): 1.364 -0.710 -1.663 1.957 -1.148 0.592 RESID 531 (W): -8.609 -0.070 3.107 -1.721 0.616 -0.993 RESID 532 (I): 8.235 -0.818 ----- 5.713 ----- -0.576 RESID 533 (P): ----- -0.212 ----- 0.803 1.407 ----- RESID 534 (Y): ----- -0.290 ----- 1.018 -0.418 0.044 RESID 535 (F): ----- 0.089 -0.958 -1.132 0.948 -0.222 RESID 536 (G): 1.486 ----- ----- 1.707 ----- 0.119 RESID 537 (P): ----- -0.296 -1.260 1.953 -0.157 ----- RESID 538 (A): -1.133 0.063 -3.450 0.164 0.111 -0.432 RESID 539 (A): 1.065 -0.160 -4.125 -0.074 1.768 -0.098 RESID 540 (E): -3.654 -0.126 -0.695 -0.691 -0.612 -0.477 RESID 541 (G): 4.266 ----- 3.804 0.683 ----- -0.237 RESID 542 (I): 4.010 -0.144 1.088 1.759 0.622 0.597 RESID 543 (Y): 1.099 -0.400 4.236 2.196 -1.415 -0.006 RESID 544 (A): -2.114 -0.373 -2.212 1.231 -1.165 0.132 RESID 545 (E): -2.524 -0.323 -1.484 0.767 -2.551 -0.016 RESID 546 (G): -2.036 ----- 5.999 -1.153 ----- -0.321 RESID 547 (L): 6.524 -0.373 0.182 -0.679 0.472 0.114 RESID 548 (M): -3.054 -0.335 0.520 0.257 -0.310 -0.046 RESID 549 (H): -1.989 -0.018 4.612 -2.723 -0.731 -0.551 RESID 550 (N): 2.335 0.039 3.981 -0.985 -1.186 0.281 RESID 551 (Q): 0.083 0.009 2.815 0.052 2.030 0.151 RESID 552 (D): 1.089 -0.359 0.773 1.018 0.212 -0.380 RESID 553 (G): 0.854 ----- 4.703 0.581 ----- 0.048 RESID 554 (L): 0.443 0.072 -1.618 -1.738 0.503 0.630 RESID 555 (I): -1.459 -0.229 1.930 3.204 3.651 0.088 RESID 556 (C): 1.473 -0.103 2.031 -2.754 14.562 0.436 RESID 557 (G): -1.139 ----- 4.930 -1.277 ----- -0.370 RESID 558 (L): 2.045 0.197 0.135 -0.510 0.643 0.453 RESID 559 (R): 2.586 0.349 3.297 -1.523 1.673 0.316 DATA CS_STAT_INFO N RMS: 2.870 ppm Count: 46 Average Difference: -0.656 +/- 2.825 ppm DATA CS_STAT_INFO HA RMS: 0.328 ppm Count: 45 Average Difference: 0.170 +/- 0.284 ppm DATA CS_STAT_INFO C RMS: 3.063 ppm Count: 46 Average Difference: -1.662 +/- 2.602 ppm DATA CS_STAT_INFO CA RMS: 1.687 ppm Count: 52 Average Difference: 0.098 +/- 1.701 ppm DATA CS_STAT_INFO CB RMS: 3.466 ppm Count: 44 Average Difference: -0.896 +/- 3.387 ppm DATA CS_STAT_INFO HN RMS: 0.383 ppm Count: 48 Average Difference: -0.021 +/- 0.387 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.014 0.707 RESID 508 (Q): HA 4.607 4.607 4.628 -0.021 RESID 508 (Q): CA 53.627 53.627 54.442 -0.815 RESID 508 (Q): CB 28.849 28.849 29.963 -1.114 RESID 508 (Q): H 8.575 8.575 8.361 0.214 RESID 509 (P): HA 4.329 4.329 4.756 -0.427 RESID 509 (P): C 177.740 177.740 176.975 0.765 RESID 509 (P): CA 63.094 63.094 63.090 0.004 RESID 509 (P): CB 32.083 32.083 32.908 -0.825 RESID 510 (K): N 121.228 121.228 115.607 5.621 RESID 510 (K): HA 4.233 4.233 4.002 0.231 RESID 510 (K): C 177.951 177.951 175.715 2.236 RESID 510 (K): CA 55.910 55.910 57.311 -1.401 RESID 510 (K): CB 32.985 32.985 30.652 2.333 RESID 510 (K): H 8.330 8.330 8.202 0.128 RESID 511 (C): N 119.374 119.374 118.104 1.270 RESID 511 (C): HA 4.562 4.562 4.315 0.247 RESID 511 (C): C 180.885 180.885 174.944 5.941 RESID 511 (C): CA 55.085 55.085 60.029 -4.944 RESID 511 (C): CB 41.809 41.809 25.000 16.809 RESID 511 (C): H 8.284 8.284 8.243 0.041 RESID 512 (N): N 122.292 122.292 120.188 2.104 RESID 512 (N): HA 4.898 4.898 5.040 -0.142 RESID 512 (N): CA 50.921 50.921 51.795 -0.875 RESID 512 (N): CB 39.105 39.105 40.672 -1.567 RESID 512 (N): H 8.614 8.614 8.516 0.098 RESID 513 (P): HA 4.294 4.294 4.968 -0.674 RESID 513 (P): C 177.920 177.920 176.064 1.856 RESID 513 (P): CA 63.373 63.373 63.450 -0.077 RESID 513 (P): CB 31.880 31.880 31.300 0.580 RESID 514 (N): N 117.476 117.476 116.803 0.673 RESID 514 (N): HA 4.557 4.557 4.771 -0.214 RESID 514 (N): C 179.369 179.369 175.717 3.652 RESID 514 (N): CA 53.454 53.454 53.684 -0.230 RESID 514 (N): CB 38.954 38.954 39.097 -0.143 RESID 514 (N): H 8.285 8.285 8.266 0.019 RESID 515 (L): N 121.054 121.054 122.907 -1.853 RESID 515 (L): HA 4.154 4.154 4.621 -0.467 RESID 515 (L): C 177.719 177.719 176.364 1.355 RESID 515 (L): CA 55.268 55.268 54.209 1.059 RESID 515 (L): CB 42.079 42.079 40.110 1.969 RESID 515 (L): H 7.770 7.770 7.532 0.238 RESID 516 (H): N 117.461 117.461 121.671 -4.210 RESID 516 (H): HA 4.451 4.451 4.523 -0.072 RESID 516 (H): C 179.871 179.871 175.326 4.545 RESID 516 (H): CA 55.414 55.414 58.618 -3.204 RESID 516 (H): CB 28.867 28.867 30.393 -1.526 RESID 516 (H): H 8.126 8.126 8.103 0.023 RESID 517 (Y): N 120.302 120.302 118.455 1.847 RESID 517 (Y): HA 4.222 4.222 4.379 -0.157 RESID 517 (Y): C 178.883 178.883 177.259 1.624 RESID 517 (Y): CA 59.410 59.410 60.516 -1.106 RESID 517 (Y): CB 38.843 38.843 38.316 0.527 RESID 517 (Y): H 8.101 8.101 8.441 -0.340 RESID 518 (W): N 118.660 118.660 118.290 0.370 RESID 518 (W): HA 4.569 4.569 4.615 -0.046 RESID 518 (W): C 178.468 178.468 177.351 1.117 RESID 518 (W): CA 57.501 57.501 59.521 -2.020 RESID 518 (W): CB 29.619 29.619 30.049 -0.430 RESID 518 (W): H 7.665 7.665 8.595 -0.930 RESID 519 (T): N 112.373 112.373 110.200 2.173 RESID 519 (T): HA 4.351 4.351 3.749 0.602 RESID 519 (T): C 179.594 179.594 175.253 4.341 RESID 519 (T): CA 61.654 61.654 65.293 -3.639 RESID 519 (T): CB 69.859 69.859 67.317 2.542 RESID 519 (T): H 7.894 7.894 8.140 -0.246 RESID 520 (T): N 114.438 114.438 117.077 -2.639 RESID 520 (T): HA 4.256 4.256 4.346 -0.090 RESID 520 (T): C 179.419 179.419 175.642 3.777 RESID 520 (T): CA 62.019 62.019 63.640 -1.621 RESID 520 (T): CB 69.709 69.709 68.782 0.927 RESID 520 (T): H 7.957 7.957 8.505 -0.548 RESID 521 (Q): N 121.453 121.453 121.327 0.126 RESID 521 (Q): HA 4.175 4.175 4.153 0.022 RESID 521 (Q): C 178.345 178.345 176.978 1.367 RESID 521 (Q): CA 56.302 56.302 59.033 -2.731 RESID 521 (Q): CB 29.118 29.118 28.966 0.152 RESID 521 (Q): H 8.224 8.224 8.222 0.002 RESID 522 (D): N 120.227 120.227 118.427 1.800 RESID 522 (D): HA 4.461 4.461 4.646 -0.185 RESID 522 (D): C 177.838 177.838 177.282 0.556 RESID 522 (D): CA 54.741 54.741 56.096 -1.355 RESID 522 (D): CB 40.847 40.847 41.403 -0.556 RESID 522 (D): H 8.155 8.155 7.682 0.473 RESID 523 (E): N 120.511 120.511 118.095 2.416 RESID 523 (E): HA 4.102 4.102 4.394 -0.292 RESID 523 (E): C 177.165 177.165 177.306 -0.141 RESID 523 (E): CA 57.161 57.161 58.200 -1.039 RESID 523 (E): CB 29.153 29.153 29.614 -0.461 RESID 523 (E): H 8.250 8.250 7.855 0.395 RESID 524 (G): N 108.395 108.395 105.762 2.633 RESID 524 (G): C 179.999 179.999 173.574 6.425 RESID 524 (G): CA 45.791 45.791 44.533 1.258 RESID 524 (G): H 8.308 8.308 7.498 0.810 RESID 525 (A): N 123.026 123.026 123.805 -0.779 RESID 525 (A): HA 4.139 4.139 4.298 -0.159 RESID 525 (A): C 176.642 176.642 177.189 -0.547 RESID 525 (A): CA 52.706 52.706 52.766 -0.060 RESID 525 (A): CB 19.148 19.148 20.120 -0.972 RESID 525 (A): H 7.884 7.884 7.638 0.246 RESID 526 (A): N 121.593 121.593 121.378 0.215 RESID 526 (A): HA 4.164 4.164 4.679 -0.515 RESID 526 (A): C 176.320 176.320 177.455 -1.135 RESID 526 (A): CA 52.788 52.788 52.227 0.561 RESID 526 (A): CB 19.055 19.055 19.772 -0.717 RESID 526 (A): H 8.027 8.027 7.923 0.104 RESID 527 (I): N 117.907 117.907 114.582 3.325 RESID 527 (I): HA 3.874 3.874 4.552 -0.678 RESID 527 (I): C 177.983 177.983 177.256 0.727 RESID 527 (I): CA 61.894 61.894 60.004 1.890 RESID 527 (I): CB 38.485 38.485 37.315 1.170 RESID 527 (I): H 7.913 7.913 7.588 0.325 RESID 528 (G): N 109.328 109.328 108.799 0.529 RESID 528 (G): C 180.040 180.040 175.262 4.778 RESID 528 (G): CA 45.877 45.877 46.927 -1.050 RESID 528 (G): H 8.045 8.045 8.648 -0.603 RESID 529 (L): N 119.297 119.297 116.953 2.344 RESID 529 (L): HA 4.076 4.076 4.724 -0.648 RESID 529 (L): C 177.413 177.413 177.504 -0.091 RESID 529 (L): CA 55.759 55.759 55.859 -0.100 RESID 529 (L): CB 42.321 42.321 42.288 0.033 RESID 529 (L): H 8.083 8.083 7.453 0.630 RESID 530 (A): N 120.355 120.355 119.015 1.340 RESID 530 (A): HA 4.035 4.035 4.526 -0.491 RESID 530 (A): C 177.142 177.142 178.046 -0.904 RESID 530 (A): CA 53.814 53.814 51.622 2.192 RESID 530 (A): CB 18.780 18.780 19.248 -0.468 RESID 530 (A): H 8.015 8.015 7.409 0.606 RESID 531 (W): N 114.575 114.575 120.014 -5.439 RESID 531 (W): HA 4.589 4.589 4.418 0.171 RESID 531 (W): C 177.968 177.968 175.401 2.567 RESID 531 (W): CA 56.378 56.378 58.581 -2.203 RESID 531 (W): CB 29.409 29.409 30.176 -0.767 RESID 531 (W): H 7.398 7.398 8.054 -0.656 RESID 532 (I): N 121.501 121.501 112.032 9.469 RESID 532 (I): HA 3.768 3.768 4.535 -0.767 RESID 532 (I): CA 63.813 63.813 57.562 6.252 RESID 532 (I): H 7.197 7.197 7.218 -0.021 RESID 533 (P): HA 4.169 4.169 4.404 -0.235 RESID 533 (P): CA 64.431 64.431 62.891 1.540 RESID 533 (P): CB 32.238 32.238 30.957 1.281 RESID 534 (Y): HA 4.086 4.086 4.266 -0.180 RESID 534 (Y): CA 60.819 60.819 60.776 0.043 RESID 534 (Y): CB 38.437 38.437 38.964 -0.527 RESID 534 (Y): H 8.066 8.066 8.163 -0.097 RESID 535 (F): HA 4.316 4.316 4.735 -0.419 RESID 535 (F): C 175.669 175.669 175.350 0.319 RESID 535 (F): CA 58.885 58.885 57.880 1.005 RESID 535 (F): CB 40.304 40.304 39.581 0.723 RESID 535 (F): H 8.123 8.123 8.120 0.003 RESID 536 (G): N 107.103 107.103 107.884 -0.781 RESID 536 (G): CA 46.510 46.510 42.765 3.745 RESID 536 (G): H 8.031 8.031 7.496 0.535 RESID 537 (P): HA 4.210 4.210 4.331 -0.121 RESID 537 (P): C 175.183 175.183 176.858 -1.675 RESID 537 (P): CA 64.563 64.563 63.758 0.805 RESID 537 (P): CB 31.618 31.618 32.488 -0.870 RESID 538 (A): N 120.228 120.228 119.324 0.904 RESID 538 (A): HA 4.095 4.095 4.381 -0.286 RESID 538 (A): C 175.268 175.268 178.957 -3.689 RESID 538 (A): CA 54.373 54.373 51.939 2.434 RESID 538 (A): CB 18.694 18.694 17.783 0.911 RESID 538 (A): H 7.799 7.799 8.032 -0.233 RESID 539 (A): N 120.412 120.412 123.057 -2.645 RESID 539 (A): HA 3.883 3.883 4.145 -0.262 RESID 539 (A): C 175.516 175.516 179.475 -3.959 RESID 539 (A): CA 54.526 54.526 55.133 -0.607 RESID 539 (A): CB 18.780 18.780 18.366 0.414 RESID 539 (A): H 8.208 8.208 8.407 -0.199 RESID 540 (E): N 116.209 116.209 117.356 -1.147 RESID 540 (E): HA 3.933 3.933 4.280 -0.347 RESID 540 (E): C 176.525 176.525 177.500 -0.975 RESID 540 (E): CA 58.522 58.522 58.176 0.346 RESID 540 (E): CB 28.907 28.907 28.958 -0.051 RESID 540 (E): H 8.162 8.162 8.687 -0.525 RESID 541 (G): N 107.297 107.297 105.900 1.397 RESID 541 (G): C 178.784 178.784 174.457 4.327 RESID 541 (G): CA 45.692 45.692 45.694 -0.002 RESID 541 (G): H 8.033 8.033 8.423 -0.390 RESID 542 (I): N 121.066 121.066 116.743 4.323 RESID 542 (I): HA 3.765 3.765 4.768 -1.003 RESID 542 (I): C 176.804 176.804 176.048 0.756 RESID 542 (I): CA 63.871 63.871 61.623 2.248 RESID 542 (I): CB 38.075 38.075 38.938 -0.863 RESID 542 (I): H 7.870 7.870 7.919 -0.049 RESID 543 (Y): N 120.347 120.347 120.074 0.273 RESID 543 (Y): HA 4.144 4.144 4.670 -0.526 RESID 543 (Y): C 179.780 179.780 176.018 3.762 RESID 543 (Y): CA 60.629 60.629 59.395 1.234 RESID 543 (Y): CB 38.425 38.425 40.475 -2.050 RESID 543 (Y): H 8.066 8.066 8.225 -0.159 RESID 544 (A): N 119.787 119.787 121.064 -1.277 RESID 544 (A): HA 3.926 3.926 4.280 -0.354 RESID 544 (A): C 175.014 175.014 177.450 -2.436 RESID 544 (A): CA 54.262 54.262 53.797 0.466 RESID 544 (A): CB 18.991 18.991 19.195 -0.204 RESID 544 (A): H 7.910 7.910 8.222 -0.312 RESID 545 (E): N 115.906 115.906 118.529 -2.623 RESID 545 (E): HA 4.056 4.056 4.283 -0.227 RESID 545 (E): C 176.541 176.541 177.122 -0.581 RESID 545 (E): CA 56.978 56.978 56.184 0.794 RESID 545 (E): CB 29.625 29.625 30.150 -0.525 RESID 545 (E): H 7.866 7.866 8.355 -0.489 RESID 546 (G): N 107.293 107.293 108.276 -0.983 RESID 546 (G): C 180.358 180.358 174.059 6.299 RESID 546 (G): CA 45.645 45.645 46.444 -0.799 RESID 546 (G): H 8.019 8.019 8.547 -0.528 RESID 547 (L): N 121.469 121.469 113.860 7.609 RESID 547 (L): HA 4.147 4.147 4.326 -0.179 RESID 547 (L): C 176.730 176.730 176.210 0.520 RESID 547 (L): CA 55.851 55.851 55.986 -0.135 RESID 547 (L): CB 42.514 42.514 41.613 0.901 RESID 547 (L): H 7.892 7.892 7.192 0.700 RESID 548 (M): N 116.092 116.092 119.297 -3.205 RESID 548 (M): HA 4.218 4.218 4.635 -0.417 RESID 548 (M): C 177.832 177.832 177.169 0.663 RESID 548 (M): CA 55.861 55.861 55.149 0.712 RESID 548 (M): CB 32.338 32.338 32.530 -0.192 RESID 548 (M): H 7.995 7.995 8.086 -0.091 RESID 549 (H): N 116.959 116.959 115.186 1.773 RESID 549 (H): HA 4.577 4.577 4.561 0.016 RESID 549 (H): C 179.852 179.852 175.076 4.776 RESID 549 (H): CA 55.656 55.656 56.474 -0.818 RESID 549 (H): CB 28.847 28.847 28.891 -0.044 RESID 549 (H): H 8.074 8.074 8.288 -0.214 RESID 550 (N): N 118.599 118.599 117.118 1.481 RESID 550 (N): HA 4.611 4.611 4.482 0.129 RESID 550 (N): C 178.753 178.753 175.593 3.160 RESID 550 (N): CA 53.651 53.651 53.439 0.212 RESID 550 (N): CB 38.884 38.884 39.884 -1.000 RESID 550 (N): H 8.235 8.235 8.182 0.053 RESID 551 (Q): N 119.902 119.902 119.240 0.662 RESID 551 (Q): HA 4.203 4.203 4.180 0.023 RESID 551 (Q): C 178.390 178.390 175.742 2.648 RESID 551 (Q): CA 56.276 56.276 56.250 0.026 RESID 551 (Q): CB 28.931 28.931 26.841 2.090 RESID 551 (Q): H 8.359 8.359 7.608 0.751 RESID 552 (D): N 119.524 119.524 117.648 1.876 RESID 552 (D): HA 4.448 4.448 4.956 -0.508 RESID 552 (D): C 177.522 177.522 177.090 0.432 RESID 552 (D): CA 54.856 54.856 52.143 2.713 RESID 552 (D): CB 40.814 40.814 41.103 -0.289 RESID 552 (D): H 8.190 8.190 8.691 -0.501 RESID 553 (G): N 108.043 108.043 107.211 0.832 RESID 553 (G): C 179.757 179.757 175.365 4.392 RESID 553 (G): CA 45.626 45.626 45.445 0.181 RESID 553 (G): H 8.130 8.130 8.138 -0.008 RESID 554 (L): N 121.485 121.485 121.960 -0.475 RESID 554 (L): HA 4.168 4.168 4.135 0.033 RESID 554 (L): C 176.732 176.732 177.981 -1.249 RESID 554 (L): CA 56.145 56.145 57.958 -1.813 RESID 554 (L): CB 42.513 42.513 42.082 0.431 RESID 554 (L): H 8.081 8.081 7.482 0.599 RESID 555 (I): N 117.390 117.390 118.679 -1.289 RESID 555 (I): HA 3.954 3.954 4.203 -0.249 RESID 555 (I): C 178.242 178.242 176.200 2.042 RESID 555 (I): CA 61.929 61.929 58.480 3.449 RESID 555 (I): CB 38.317 38.317 34.704 3.613 RESID 555 (I): H 7.976 7.976 7.872 0.104 RESID 556 (C): N 119.495 119.495 122.607 -3.112 RESID 556 (C): HA 4.411 4.411 4.115 0.296 RESID 556 (C): C 178.872 178.872 177.024 1.848 RESID 556 (C): CA 56.233 56.233 62.738 -6.505 RESID 556 (C): CB 41.438 41.438 26.686 14.752 RESID 556 (C): H 8.214 8.214 7.986 0.228 RESID 557 (G): N 108.419 108.419 108.508 -0.089 RESID 557 (G): C 180.393 180.393 175.951 4.442 RESID 557 (G): CA 45.701 45.701 47.183 -1.482 RESID 557 (G): H 8.141 8.141 8.491 -0.350 RESID 558 (L): N 120.318 120.318 118.747 1.571 RESID 558 (L): HA 4.237 4.237 4.137 0.100 RESID 558 (L): C 177.398 177.398 177.407 -0.009 RESID 558 (L): CA 55.730 55.730 56.587 -0.857 RESID 558 (L): CB 42.585 42.585 41.621 0.964 RESID 558 (L): H 7.837 7.837 7.625 0.212 RESID 559 (R): N 119.828 119.828 116.620 3.208 RESID 559 (R): HA 4.245 4.245 3.957 0.288 RESID 559 (R): C 179.052 179.052 175.768 3.284 RESID 559 (R): CA 55.773 55.773 57.016 -1.243 RESID 559 (R): CB 31.191 31.191 29.519 1.672 RESID 559 (R): H 8.007 8.007 7.798 0.209 N HA C CA CB H RESID 509 (P): ----- -0.427 0.765 0.004 -0.825 ----- RESID 510 (K): 5.621 0.231 2.236 -1.401 2.333 0.128 RESID 511 (C): 1.270 0.247 5.941 -4.944 16.809 0.041 RESID 512 (N): 2.104 -0.142 ----- -0.875 -1.567 0.098 RESID 513 (P): ----- -0.674 1.856 -0.077 0.580 ----- RESID 514 (N): 0.673 -0.214 3.652 -0.230 -0.143 0.019 RESID 515 (L): -1.853 -0.467 1.355 1.059 1.969 0.238 RESID 516 (H): -4.210 -0.072 4.545 -3.204 -1.526 0.023 RESID 517 (Y): 1.847 -0.157 1.624 -1.106 0.527 -0.340 RESID 518 (W): 0.370 -0.046 1.117 -2.020 -0.430 -0.930 RESID 519 (T): 2.173 0.602 4.341 -3.639 2.542 -0.246 RESID 520 (T): -2.639 -0.090 3.777 -1.621 0.927 -0.548 RESID 521 (Q): 0.126 0.022 1.367 -2.731 0.152 0.002 RESID 522 (D): 1.800 -0.185 0.556 -1.355 -0.556 0.473 RESID 523 (E): 2.416 -0.292 -0.141 -1.039 -0.461 0.395 RESID 524 (G): 2.633 ----- 6.425 1.258 ----- 0.810 RESID 525 (A): -0.779 -0.159 -0.547 -0.060 -0.972 0.246 RESID 526 (A): 0.215 -0.515 -1.135 0.561 -0.717 0.104 RESID 527 (I): 3.325 -0.678 0.727 1.890 1.170 0.325 RESID 528 (G): 0.529 ----- 4.778 -1.050 ----- -0.603 RESID 529 (L): 2.344 -0.648 -0.091 -0.100 0.033 0.630 RESID 530 (A): 1.340 -0.491 -0.904 2.192 -0.468 0.606 RESID 531 (W): -5.439 0.171 2.567 -2.203 -0.767 -0.656 RESID 532 (I): 9.469 -0.767 ----- 6.252 ----- -0.021 RESID 533 (P): ----- -0.235 ----- 1.540 1.281 ----- RESID 534 (Y): ----- -0.180 ----- 0.043 -0.527 -0.097 RESID 535 (F): ----- -0.419 0.319 1.005 0.723 0.003 RESID 536 (G): -0.781 ----- ----- 3.745 ----- 0.535 RESID 537 (P): ----- -0.121 -1.675 0.805 -0.870 ----- RESID 538 (A): 0.904 -0.286 -3.689 2.434 0.911 -0.233 RESID 539 (A): -2.645 -0.262 -3.959 -0.607 0.414 -0.199 RESID 540 (E): -1.147 -0.347 -0.975 0.346 -0.051 -0.525 RESID 541 (G): 1.397 ----- 4.327 -0.002 ----- -0.390 RESID 542 (I): 4.323 -1.003 0.756 2.248 -0.863 -0.049 RESID 543 (Y): 0.273 -0.526 3.762 1.234 -2.050 -0.159 RESID 544 (A): -1.277 -0.354 -2.436 0.466 -0.204 -0.312 RESID 545 (E): -2.623 -0.227 -0.581 0.794 -0.525 -0.489 RESID 546 (G): -0.983 ----- 6.299 -0.799 ----- -0.528 RESID 547 (L): 7.609 -0.179 0.520 -0.135 0.901 0.700 RESID 548 (M): -3.205 -0.417 0.663 0.712 -0.192 -0.091 RESID 549 (H): 1.773 0.016 4.776 -0.818 -0.044 -0.214 RESID 550 (N): 1.481 0.129 3.160 0.212 -1.000 0.053 RESID 551 (Q): 0.662 0.023 2.648 0.026 2.090 0.751 RESID 552 (D): 1.876 -0.508 0.432 2.713 -0.289 -0.501 RESID 553 (G): 0.832 ----- 4.392 0.181 ----- -0.008 RESID 554 (L): -0.475 0.033 -1.249 -1.813 0.431 0.599 RESID 555 (I): -1.289 -0.249 2.042 3.449 3.613 0.104 RESID 556 (C): -3.112 0.296 1.848 -6.505 14.752 0.228 RESID 557 (G): -0.089 ----- 4.442 -1.482 ----- -0.350 RESID 558 (L): 1.571 0.100 -0.009 -0.857 0.964 0.212 RESID 559 (R): 3.208 0.288 3.284 -1.243 1.672 0.209 DATA CS_STAT_INFO N RMS: 2.844 ppm Count: 46 Average Difference: -0.703 +/- 2.786 ppm DATA CS_STAT_INFO HA RMS: 0.375 ppm Count: 45 Average Difference: 0.204 +/- 0.318 ppm DATA CS_STAT_INFO C RMS: 2.968 ppm Count: 46 Average Difference: -1.607 +/- 2.523 ppm DATA CS_STAT_INFO CA RMS: 2.100 ppm Count: 52 Average Difference: 0.145 +/- 2.115 ppm DATA CS_STAT_INFO CB RMS: 3.571 ppm Count: 44 Average Difference: -0.878 +/- 3.502 ppm DATA CS_STAT_INFO HN RMS: 0.400 ppm Count: 48 Average Difference: -0.005 +/- 0.405 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 121.666 -0.945 RESID 508 (Q): HA 4.607 4.607 4.641 -0.034 RESID 508 (Q): CA 53.627 53.627 54.687 -1.060 RESID 508 (Q): CB 28.849 28.849 30.060 -1.211 RESID 508 (Q): H 8.575 8.575 8.494 0.081 RESID 509 (P): HA 4.329 4.329 4.622 -0.293 RESID 509 (P): C 177.740 177.740 176.420 1.320 RESID 509 (P): CA 63.094 63.094 62.383 0.711 RESID 509 (P): CB 32.083 32.083 30.848 1.235 RESID 510 (K): N 121.228 121.228 120.707 0.521 RESID 510 (K): HA 4.233 4.233 3.840 0.393 RESID 510 (K): C 177.951 177.951 176.016 1.935 RESID 510 (K): CA 55.910 55.910 57.677 -1.767 RESID 510 (K): CB 32.985 32.985 30.951 2.034 RESID 510 (K): H 8.330 8.330 7.873 0.457 RESID 511 (C): N 119.374 119.374 119.531 -0.157 RESID 511 (C): HA 4.562 4.562 4.602 -0.040 RESID 511 (C): C 180.885 180.885 173.814 7.071 RESID 511 (C): CA 55.085 55.085 59.757 -4.672 RESID 511 (C): CB 41.809 41.809 25.569 16.241 RESID 511 (C): H 8.284 8.284 8.538 -0.254 RESID 512 (N): N 122.292 122.292 120.035 2.257 RESID 512 (N): HA 4.898 4.898 4.978 -0.080 RESID 512 (N): CA 50.921 50.921 52.000 -1.079 RESID 512 (N): CB 39.105 39.105 40.054 -0.949 RESID 512 (N): H 8.614 8.614 8.224 0.390 RESID 513 (P): HA 4.294 4.294 4.745 -0.451 RESID 513 (P): C 177.920 177.920 177.181 0.739 RESID 513 (P): CA 63.373 63.373 63.958 -0.585 RESID 513 (P): CB 31.880 31.880 32.183 -0.303 RESID 514 (N): N 117.476 117.476 115.822 1.654 RESID 514 (N): HA 4.557 4.557 4.612 -0.055 RESID 514 (N): C 179.369 179.369 176.081 3.288 RESID 514 (N): CA 53.454 53.454 54.956 -1.502 RESID 514 (N): CB 38.954 38.954 38.638 0.316 RESID 514 (N): H 8.285 8.285 8.494 -0.209 RESID 515 (L): N 121.054 121.054 118.406 2.648 RESID 515 (L): HA 4.154 4.154 4.578 -0.424 RESID 515 (L): C 177.719 177.719 175.835 1.884 RESID 515 (L): CA 55.268 55.268 54.343 0.926 RESID 515 (L): CB 42.079 42.079 40.042 2.037 RESID 515 (L): H 7.770 7.770 7.459 0.311 RESID 516 (H): N 117.461 117.461 119.048 -1.587 RESID 516 (H): HA 4.451 4.451 4.479 -0.028 RESID 516 (H): C 179.871 179.871 175.514 4.357 RESID 516 (H): CA 55.414 55.414 56.726 -1.312 RESID 516 (H): CB 28.867 28.867 29.893 -1.026 RESID 516 (H): H 8.126 8.126 7.445 0.681 RESID 517 (Y): N 120.302 120.302 118.292 2.010 RESID 517 (Y): HA 4.222 4.222 4.193 0.029 RESID 517 (Y): C 178.883 178.883 176.248 2.635 RESID 517 (Y): CA 59.410 59.410 59.394 0.016 RESID 517 (Y): CB 38.843 38.843 38.075 0.768 RESID 517 (Y): H 8.101 8.101 7.540 0.561 RESID 518 (W): N 118.660 118.660 117.085 1.575 RESID 518 (W): HA 4.569 4.569 5.099 -0.530 RESID 518 (W): C 178.468 178.468 176.871 1.597 RESID 518 (W): CA 57.501 57.501 57.255 0.246 RESID 518 (W): CB 29.619 29.619 31.814 -2.195 RESID 518 (W): H 7.665 7.665 7.986 -0.321 RESID 519 (T): N 112.373 112.373 111.438 0.935 RESID 519 (T): HA 4.351 4.351 3.778 0.573 RESID 519 (T): C 179.594 179.594 175.264 4.330 RESID 519 (T): CA 61.654 61.654 64.861 -3.207 RESID 519 (T): CB 69.859 69.859 67.660 2.199 RESID 519 (T): H 7.894 7.894 7.799 0.095 RESID 520 (T): N 114.438 114.438 116.658 -2.220 RESID 520 (T): HA 4.256 4.256 4.399 -0.143 RESID 520 (T): C 179.419 179.419 176.096 3.323 RESID 520 (T): CA 62.019 62.019 64.315 -2.296 RESID 520 (T): CB 69.709 69.709 69.181 0.528 RESID 520 (T): H 7.957 7.957 8.664 -0.707 RESID 521 (Q): N 121.453 121.453 121.249 0.204 RESID 521 (Q): HA 4.175 4.175 4.200 -0.025 RESID 521 (Q): C 178.345 178.345 176.637 1.708 RESID 521 (Q): CA 56.302 56.302 59.057 -2.755 RESID 521 (Q): CB 29.118 29.118 28.911 0.207 RESID 521 (Q): H 8.224 8.224 8.403 -0.179 RESID 522 (D): N 120.227 120.227 117.601 2.626 RESID 522 (D): HA 4.461 4.461 4.746 -0.285 RESID 522 (D): C 177.838 177.838 177.423 0.415 RESID 522 (D): CA 54.741 54.741 55.250 -0.509 RESID 522 (D): CB 40.847 40.847 41.241 -0.394 RESID 522 (D): H 8.155 8.155 7.759 0.396 RESID 523 (E): N 120.511 120.511 119.119 1.392 RESID 523 (E): HA 4.102 4.102 4.291 -0.189 RESID 523 (E): C 177.165 177.165 177.355 -0.190 RESID 523 (E): CA 57.161 57.161 58.143 -0.982 RESID 523 (E): CB 29.153 29.153 29.403 -0.250 RESID 523 (E): H 8.250 8.250 7.873 0.377 RESID 524 (G): N 108.395 108.395 105.367 3.028 RESID 524 (G): C 179.999 179.999 173.709 6.290 RESID 524 (G): CA 45.791 45.791 44.774 1.017 RESID 524 (G): H 8.308 8.308 7.729 0.579 RESID 525 (A): N 123.026 123.026 123.674 -0.648 RESID 525 (A): HA 4.139 4.139 4.385 -0.246 RESID 525 (A): C 176.642 176.642 177.299 -0.657 RESID 525 (A): CA 52.706 52.706 52.797 -0.091 RESID 525 (A): CB 19.148 19.148 20.279 -1.131 RESID 525 (A): H 7.884 7.884 7.751 0.133 RESID 526 (A): N 121.593 121.593 121.978 -0.385 RESID 526 (A): HA 4.164 4.164 4.741 -0.577 RESID 526 (A): C 176.320 176.320 176.770 -0.450 RESID 526 (A): CA 52.788 52.788 52.176 0.612 RESID 526 (A): CB 19.055 19.055 19.934 -0.879 RESID 526 (A): H 8.027 8.027 7.941 0.086 RESID 527 (I): N 117.907 117.907 114.233 3.674 RESID 527 (I): HA 3.874 3.874 4.177 -0.303 RESID 527 (I): C 177.983 177.983 177.277 0.706 RESID 527 (I): CA 61.894 61.894 60.554 1.340 RESID 527 (I): CB 38.485 38.485 37.526 0.959 RESID 527 (I): H 7.913 7.913 7.780 0.133 RESID 528 (G): N 109.328 109.328 109.414 -0.086 RESID 528 (G): C 180.040 180.040 175.371 4.669 RESID 528 (G): CA 45.877 45.877 47.176 -1.299 RESID 528 (G): H 8.045 8.045 8.686 -0.641 RESID 529 (L): N 119.297 119.297 116.255 3.042 RESID 529 (L): HA 4.076 4.076 4.646 -0.570 RESID 529 (L): C 177.413 177.413 177.316 0.097 RESID 529 (L): CA 55.759 55.759 55.386 0.373 RESID 529 (L): CB 42.321 42.321 42.105 0.216 RESID 529 (L): H 8.083 8.083 7.478 0.605 RESID 530 (A): N 120.355 120.355 119.202 1.153 RESID 530 (A): HA 4.035 4.035 4.438 -0.403 RESID 530 (A): C 177.142 177.142 178.104 -0.962 RESID 530 (A): CA 53.814 53.814 51.845 1.969 RESID 530 (A): CB 18.780 18.780 19.543 -0.763 RESID 530 (A): H 8.015 8.015 7.373 0.642 RESID 531 (W): N 114.575 114.575 123.031 -8.456 RESID 531 (W): HA 4.589 4.589 4.580 0.009 RESID 531 (W): C 177.968 177.968 174.772 3.196 RESID 531 (W): CA 56.378 56.378 58.167 -1.790 RESID 531 (W): CB 29.409 29.409 28.829 0.580 RESID 531 (W): H 7.398 7.398 8.346 -0.948 RESID 532 (I): N 121.501 121.501 113.331 8.170 RESID 532 (I): HA 3.768 3.768 4.384 -0.616 RESID 532 (I): CA 63.813 63.813 57.707 6.106 RESID 532 (I): H 7.197 7.197 7.541 -0.344 RESID 533 (P): HA 4.169 4.169 4.353 -0.184 RESID 533 (P): CA 64.431 64.431 63.749 0.682 RESID 533 (P): CB 32.238 32.238 30.728 1.510 RESID 534 (Y): HA 4.086 4.086 4.371 -0.285 RESID 534 (Y): CA 60.819 60.819 60.003 0.816 RESID 534 (Y): CB 38.437 38.437 39.019 -0.582 RESID 534 (Y): H 8.066 8.066 8.018 0.048 RESID 535 (F): HA 4.316 4.316 4.365 -0.049 RESID 535 (F): C 175.669 175.669 176.447 -0.778 RESID 535 (F): CA 58.885 58.885 59.972 -1.087 RESID 535 (F): CB 40.304 40.304 39.450 0.854 RESID 535 (F): H 8.123 8.123 8.531 -0.408 RESID 536 (G): N 107.103 107.103 105.882 1.221 RESID 536 (G): CA 46.510 46.510 44.834 1.676 RESID 536 (G): H 8.031 8.031 8.013 0.018 RESID 537 (P): HA 4.210 4.210 4.517 -0.307 RESID 537 (P): C 175.183 175.183 176.672 -1.489 RESID 537 (P): CA 64.563 64.563 62.630 1.933 RESID 537 (P): CB 31.618 31.618 32.023 -0.405 RESID 538 (A): N 120.228 120.228 121.729 -1.501 RESID 538 (A): HA 4.095 4.095 4.049 0.046 RESID 538 (A): C 175.268 175.268 179.291 -4.023 RESID 538 (A): CA 54.373 54.373 54.558 -0.185 RESID 538 (A): CB 18.694 18.694 18.524 0.170 RESID 538 (A): H 7.799 7.799 8.224 -0.425 RESID 539 (A): N 120.412 120.412 119.180 1.232 RESID 539 (A): HA 3.883 3.883 4.125 -0.242 RESID 539 (A): C 175.516 175.516 179.711 -4.195 RESID 539 (A): CA 54.526 54.526 54.631 -0.105 RESID 539 (A): CB 18.780 18.780 16.981 1.799 RESID 539 (A): H 8.208 8.208 8.421 -0.213 RESID 540 (E): N 116.209 116.209 119.444 -3.235 RESID 540 (E): HA 3.933 3.933 4.115 -0.182 RESID 540 (E): C 176.525 176.525 177.272 -0.747 RESID 540 (E): CA 58.522 58.522 59.132 -0.610 RESID 540 (E): CB 28.907 28.907 29.481 -0.574 RESID 540 (E): H 8.162 8.162 8.769 -0.607 RESID 541 (G): N 107.297 107.297 104.345 2.952 RESID 541 (G): C 178.784 178.784 174.957 3.827 RESID 541 (G): CA 45.692 45.692 45.100 0.592 RESID 541 (G): H 8.033 8.033 8.443 -0.410 RESID 542 (I): N 121.066 121.066 118.165 2.901 RESID 542 (I): HA 3.765 3.765 3.275 0.490 RESID 542 (I): C 176.804 176.804 176.162 0.642 RESID 542 (I): CA 63.871 63.871 62.537 1.334 RESID 542 (I): CB 38.075 38.075 37.395 0.680 RESID 542 (I): H 7.870 7.870 7.563 0.307 RESID 543 (Y): N 120.347 120.347 119.110 1.237 RESID 543 (Y): HA 4.144 4.144 4.512 -0.368 RESID 543 (Y): C 179.780 179.780 176.166 3.614 RESID 543 (Y): CA 60.629 60.629 59.097 1.532 RESID 543 (Y): CB 38.425 38.425 39.612 -1.187 RESID 543 (Y): H 8.066 8.066 8.215 -0.149 RESID 544 (A): N 119.787 119.787 121.615 -1.828 RESID 544 (A): HA 3.926 3.926 4.474 -0.548 RESID 544 (A): C 175.014 175.014 177.388 -2.374 RESID 544 (A): CA 54.262 54.262 53.097 1.165 RESID 544 (A): CB 18.991 18.991 20.237 -1.246 RESID 544 (A): H 7.910 7.910 7.687 0.223 RESID 545 (E): N 115.906 115.906 118.071 -2.165 RESID 545 (E): HA 4.056 4.056 4.420 -0.364 RESID 545 (E): C 176.541 176.541 178.049 -1.508 RESID 545 (E): CA 56.978 56.978 56.310 0.668 RESID 545 (E): CB 29.625 29.625 32.353 -2.728 RESID 545 (E): H 7.866 7.866 8.163 -0.297 RESID 546 (G): N 107.293 107.293 109.014 -1.721 RESID 546 (G): C 180.358 180.358 174.208 6.150 RESID 546 (G): CA 45.645 45.645 46.852 -1.207 RESID 546 (G): H 8.019 8.019 8.368 -0.349 RESID 547 (L): N 121.469 121.469 114.001 7.468 RESID 547 (L): HA 4.147 4.147 4.581 -0.434 RESID 547 (L): C 176.730 176.730 176.114 0.616 RESID 547 (L): CA 55.851 55.851 56.395 -0.544 RESID 547 (L): CB 42.514 42.514 41.873 0.640 RESID 547 (L): H 7.892 7.892 7.840 0.052 RESID 548 (M): N 116.092 116.092 119.157 -3.065 RESID 548 (M): HA 4.218 4.218 4.583 -0.365 RESID 548 (M): C 177.832 177.832 177.368 0.464 RESID 548 (M): CA 55.861 55.861 55.043 0.818 RESID 548 (M): CB 32.338 32.338 32.732 -0.394 RESID 548 (M): H 7.995 7.995 8.476 -0.481 RESID 549 (H): N 116.959 116.959 116.808 0.151 RESID 549 (H): HA 4.577 4.577 4.690 -0.113 RESID 549 (H): C 179.852 179.852 175.712 4.140 RESID 549 (H): CA 55.656 55.656 57.386 -1.730 RESID 549 (H): CB 28.847 28.847 28.841 0.006 RESID 549 (H): H 8.074 8.074 8.663 -0.589 RESID 550 (N): N 118.599 118.599 116.183 2.416 RESID 550 (N): HA 4.611 4.611 4.579 0.032 RESID 550 (N): C 178.753 178.753 175.259 3.494 RESID 550 (N): CA 53.651 53.651 53.925 -0.274 RESID 550 (N): CB 38.884 38.884 39.486 -0.602 RESID 550 (N): H 8.235 8.235 7.893 0.342 RESID 551 (Q): N 119.902 119.902 120.119 -0.217 RESID 551 (Q): HA 4.203 4.203 4.220 -0.017 RESID 551 (Q): C 178.390 178.390 175.201 3.189 RESID 551 (Q): CA 56.276 56.276 55.985 0.291 RESID 551 (Q): CB 28.931 28.931 26.750 2.181 RESID 551 (Q): H 8.359 8.359 7.555 0.804 RESID 552 (D): N 119.524 119.524 117.879 1.645 RESID 552 (D): HA 4.448 4.448 4.901 -0.453 RESID 552 (D): C 177.522 177.522 177.344 0.178 RESID 552 (D): CA 54.856 54.856 52.466 2.390 RESID 552 (D): CB 40.814 40.814 40.680 0.134 RESID 552 (D): H 8.190 8.190 8.705 -0.515 RESID 553 (G): N 108.043 108.043 107.300 0.743 RESID 553 (G): C 179.757 179.757 175.531 4.226 RESID 553 (G): CA 45.626 45.626 45.447 0.179 RESID 553 (G): H 8.130 8.130 8.081 0.049 RESID 554 (L): N 121.485 121.485 122.857 -1.372 RESID 554 (L): HA 4.168 4.168 4.117 0.051 RESID 554 (L): C 176.732 176.732 177.757 -1.025 RESID 554 (L): CA 56.145 56.145 57.949 -1.804 RESID 554 (L): CB 42.513 42.513 41.964 0.549 RESID 554 (L): H 8.081 8.081 7.354 0.727 RESID 555 (I): N 117.390 117.390 118.581 -1.191 RESID 555 (I): HA 3.954 3.954 4.048 -0.094 RESID 555 (I): C 178.242 178.242 176.478 1.764 RESID 555 (I): CA 61.929 61.929 59.009 2.920 RESID 555 (I): CB 38.317 38.317 34.549 3.768 RESID 555 (I): H 7.976 7.976 7.756 0.220 RESID 556 (C): N 119.495 119.495 123.264 -3.769 RESID 556 (C): HA 4.411 4.411 4.370 0.041 RESID 556 (C): C 178.872 178.872 176.786 2.086 RESID 556 (C): CA 56.233 56.233 60.596 -4.363 RESID 556 (C): CB 41.438 41.438 26.452 14.986 RESID 556 (C): H 8.214 8.214 8.535 -0.321 RESID 557 (G): N 108.419 108.419 108.484 -0.065 RESID 557 (G): C 180.393 180.393 175.774 4.619 RESID 557 (G): CA 45.701 45.701 46.840 -1.139 RESID 557 (G): H 8.141 8.141 8.768 -0.627 RESID 558 (L): N 120.318 120.318 118.711 1.607 RESID 558 (L): HA 4.237 4.237 4.306 -0.069 RESID 558 (L): C 177.398 177.398 177.236 0.162 RESID 558 (L): CA 55.730 55.730 55.123 0.607 RESID 558 (L): CB 42.585 42.585 41.413 1.172 RESID 558 (L): H 7.837 7.837 7.391 0.446 RESID 559 (R): N 119.828 119.828 120.374 -0.546 RESID 559 (R): HA 4.245 4.245 4.068 0.177 RESID 559 (R): C 179.052 179.052 175.938 3.114 RESID 559 (R): CA 55.773 55.773 56.570 -0.797 RESID 559 (R): CB 31.191 31.191 29.784 1.407 RESID 559 (R): H 8.007 8.007 7.530 0.477 N HA C CA CB H RESID 509 (P): ----- -0.293 1.320 0.711 1.235 ----- RESID 510 (K): 0.521 0.393 1.935 -1.767 2.034 0.457 RESID 511 (C): -0.157 -0.040 7.071 -4.672 16.241 -0.254 RESID 512 (N): 2.257 -0.080 ----- -1.079 -0.949 0.390 RESID 513 (P): ----- -0.451 0.739 -0.585 -0.303 ----- RESID 514 (N): 1.654 -0.055 3.288 -1.502 0.316 -0.209 RESID 515 (L): 2.648 -0.424 1.884 0.926 2.037 0.311 RESID 516 (H): -1.587 -0.028 4.357 -1.312 -1.026 0.681 RESID 517 (Y): 2.010 0.029 2.635 0.016 0.768 0.561 RESID 518 (W): 1.575 -0.530 1.597 0.246 -2.195 -0.321 RESID 519 (T): 0.935 0.573 4.330 -3.207 2.199 0.095 RESID 520 (T): -2.220 -0.143 3.323 -2.296 0.528 -0.707 RESID 521 (Q): 0.204 -0.025 1.708 -2.755 0.207 -0.179 RESID 522 (D): 2.626 -0.285 0.415 -0.509 -0.394 0.396 RESID 523 (E): 1.392 -0.189 -0.190 -0.982 -0.250 0.377 RESID 524 (G): 3.028 ----- 6.290 1.017 ----- 0.579 RESID 525 (A): -0.648 -0.246 -0.657 -0.091 -1.131 0.133 RESID 526 (A): -0.385 -0.577 -0.450 0.612 -0.879 0.086 RESID 527 (I): 3.674 -0.303 0.706 1.340 0.959 0.133 RESID 528 (G): -0.086 ----- 4.669 -1.299 ----- -0.641 RESID 529 (L): 3.042 -0.570 0.097 0.373 0.216 0.605 RESID 530 (A): 1.153 -0.403 -0.962 1.969 -0.763 0.642 RESID 531 (W): -8.456 0.009 3.196 -1.790 0.580 -0.948 RESID 532 (I): 8.170 -0.616 ----- 6.106 ----- -0.344 RESID 533 (P): ----- -0.184 ----- 0.682 1.510 ----- RESID 534 (Y): ----- -0.285 ----- 0.816 -0.582 0.048 RESID 535 (F): ----- -0.049 -0.778 -1.087 0.854 -0.408 RESID 536 (G): 1.221 ----- ----- 1.676 ----- 0.018 RESID 537 (P): ----- -0.307 -1.489 1.933 -0.405 ----- RESID 538 (A): -1.501 0.046 -4.023 -0.185 0.170 -0.425 RESID 539 (A): 1.232 -0.242 -4.195 -0.105 1.799 -0.213 RESID 540 (E): -3.235 -0.182 -0.747 -0.610 -0.574 -0.607 RESID 541 (G): 2.952 ----- 3.827 0.592 ----- -0.410 RESID 542 (I): 2.901 0.490 0.642 1.334 0.680 0.307 RESID 543 (Y): 1.237 -0.368 3.614 1.532 -1.187 -0.149 RESID 544 (A): -1.828 -0.548 -2.374 1.165 -1.246 0.223 RESID 545 (E): -2.165 -0.364 -1.508 0.668 -2.728 -0.297 RESID 546 (G): -1.721 ----- 6.150 -1.207 ----- -0.349 RESID 547 (L): 7.468 -0.434 0.616 -0.544 0.640 0.052 RESID 548 (M): -3.065 -0.365 0.464 0.818 -0.394 -0.481 RESID 549 (H): 0.151 -0.113 4.140 -1.730 0.006 -0.589 RESID 550 (N): 2.416 0.032 3.494 -0.274 -0.602 0.342 RESID 551 (Q): -0.217 -0.017 3.189 0.291 2.181 0.804 RESID 552 (D): 1.645 -0.453 0.178 2.390 0.134 -0.515 RESID 553 (G): 0.743 ----- 4.226 0.179 ----- 0.049 RESID 554 (L): -1.372 0.051 -1.025 -1.804 0.549 0.727 RESID 555 (I): -1.191 -0.094 1.764 2.920 3.768 0.220 RESID 556 (C): -3.769 0.041 2.086 -4.363 14.986 -0.321 RESID 557 (G): -0.065 ----- 4.619 -1.139 ----- -0.627 RESID 558 (L): 1.607 -0.069 0.162 0.607 1.172 0.446 RESID 559 (R): -0.546 0.177 3.114 -0.797 1.407 0.477 DATA CS_STAT_INFO N RMS: 2.766 ppm Count: 46 Average Difference: -0.507 +/- 2.749 ppm DATA CS_STAT_INFO HA RMS: 0.314 ppm Count: 45 Average Difference: 0.167 +/- 0.269 ppm DATA CS_STAT_INFO C RMS: 3.000 ppm Count: 46 Average Difference: -1.597 +/- 2.568 ppm DATA CS_STAT_INFO CA RMS: 1.791 ppm Count: 52 Average Difference: 0.151 +/- 1.802 ppm DATA CS_STAT_INFO CB RMS: 3.561 ppm Count: 44 Average Difference: -0.917 +/- 3.481 ppm DATA CS_STAT_INFO HN RMS: 0.440 ppm Count: 48 Average Difference: -0.005 +/- 0.445 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.509 0.212 RESID 508 (Q): HA 4.607 4.607 4.760 -0.153 RESID 508 (Q): CA 53.627 53.627 54.516 -0.889 RESID 508 (Q): CB 28.849 28.849 28.926 -0.077 RESID 508 (Q): H 8.575 8.575 8.599 -0.024 RESID 509 (P): HA 4.329 4.329 4.435 -0.106 RESID 509 (P): C 177.740 177.740 177.333 0.407 RESID 509 (P): CA 63.094 63.094 64.017 -0.923 RESID 509 (P): CB 32.083 32.083 32.790 -0.707 RESID 510 (K): N 121.228 121.228 113.714 7.514 RESID 510 (K): HA 4.233 4.233 4.274 -0.041 RESID 510 (K): C 177.951 177.951 175.548 2.403 RESID 510 (K): CA 55.910 55.910 56.501 -0.591 RESID 510 (K): CB 32.985 32.985 32.455 0.530 RESID 510 (K): H 8.330 8.330 8.404 -0.074 RESID 511 (C): N 119.374 119.374 119.737 -0.363 RESID 511 (C): HA 4.562 4.562 4.406 0.156 RESID 511 (C): C 180.885 180.885 174.127 6.758 RESID 511 (C): CA 55.085 55.085 59.848 -4.763 RESID 511 (C): CB 41.809 41.809 25.103 16.706 RESID 511 (C): H 8.284 8.284 8.464 -0.180 RESID 512 (N): N 122.292 122.292 120.896 1.396 RESID 512 (N): HA 4.898 4.898 5.061 -0.163 RESID 512 (N): CA 50.921 50.921 51.361 -0.440 RESID 512 (N): CB 39.105 39.105 39.763 -0.658 RESID 512 (N): H 8.614 8.614 8.410 0.204 RESID 513 (P): HA 4.294 4.294 4.634 -0.340 RESID 513 (P): C 177.920 177.920 176.876 1.044 RESID 513 (P): CA 63.373 63.373 64.307 -0.934 RESID 513 (P): CB 31.880 31.880 31.909 -0.029 RESID 514 (N): N 117.476 117.476 115.875 1.601 RESID 514 (N): HA 4.557 4.557 4.530 0.027 RESID 514 (N): C 179.369 179.369 175.651 3.718 RESID 514 (N): CA 53.454 53.454 54.244 -0.790 RESID 514 (N): CB 38.954 38.954 38.652 0.302 RESID 514 (N): H 8.285 8.285 8.510 -0.225 RESID 515 (L): N 121.054 121.054 122.680 -1.626 RESID 515 (L): HA 4.154 4.154 4.315 -0.161 RESID 515 (L): C 177.719 177.719 175.847 1.872 RESID 515 (L): CA 55.268 55.268 54.043 1.225 RESID 515 (L): CB 42.079 42.079 40.062 2.017 RESID 515 (L): H 7.770 7.770 7.476 0.294 RESID 516 (H): N 117.461 117.461 117.157 0.304 RESID 516 (H): HA 4.451 4.451 4.639 -0.188 RESID 516 (H): C 179.871 179.871 175.041 4.830 RESID 516 (H): CA 55.414 55.414 56.254 -0.840 RESID 516 (H): CB 28.867 28.867 29.824 -0.957 RESID 516 (H): H 8.126 8.126 7.137 0.989 RESID 517 (Y): N 120.302 120.302 120.519 -0.217 RESID 517 (Y): HA 4.222 4.222 4.232 -0.010 RESID 517 (Y): C 178.883 178.883 176.094 2.789 RESID 517 (Y): CA 59.410 59.410 59.941 -0.531 RESID 517 (Y): CB 38.843 38.843 37.986 0.857 RESID 517 (Y): H 8.101 8.101 7.845 0.256 RESID 518 (W): N 118.660 118.660 117.002 1.658 RESID 518 (W): HA 4.569 4.569 5.143 -0.574 RESID 518 (W): C 178.468 178.468 176.904 1.564 RESID 518 (W): CA 57.501 57.501 56.834 0.667 RESID 518 (W): CB 29.619 29.619 30.328 -0.709 RESID 518 (W): H 7.665 7.665 8.098 -0.433 RESID 519 (T): N 112.373 112.373 112.352 0.021 RESID 519 (T): HA 4.351 4.351 3.966 0.385 RESID 519 (T): C 179.594 179.594 175.249 4.345 RESID 519 (T): CA 61.654 61.654 64.818 -3.164 RESID 519 (T): CB 69.859 69.859 67.622 2.237 RESID 519 (T): H 7.894 7.894 8.233 -0.339 RESID 520 (T): N 114.438 114.438 116.215 -1.777 RESID 520 (T): HA 4.256 4.256 4.313 -0.057 RESID 520 (T): C 179.419 179.419 175.805 3.614 RESID 520 (T): CA 62.019 62.019 63.776 -1.757 RESID 520 (T): CB 69.709 69.709 68.945 0.764 RESID 520 (T): H 7.957 7.957 8.522 -0.565 RESID 521 (Q): N 121.453 121.453 121.822 -0.369 RESID 521 (Q): HA 4.175 4.175 4.225 -0.050 RESID 521 (Q): C 178.345 178.345 177.427 0.918 RESID 521 (Q): CA 56.302 56.302 58.428 -2.126 RESID 521 (Q): CB 29.118 29.118 28.911 0.207 RESID 521 (Q): H 8.224 8.224 8.229 -0.005 RESID 522 (D): N 120.227 120.227 118.043 2.184 RESID 522 (D): HA 4.461 4.461 4.698 -0.237 RESID 522 (D): C 177.838 177.838 177.007 0.831 RESID 522 (D): CA 54.741 54.741 54.766 -0.025 RESID 522 (D): CB 40.847 40.847 41.309 -0.463 RESID 522 (D): H 8.155 8.155 7.852 0.303 RESID 523 (E): N 120.511 120.511 119.285 1.226 RESID 523 (E): HA 4.102 4.102 3.993 0.109 RESID 523 (E): C 177.165 177.165 177.340 -0.175 RESID 523 (E): CA 57.161 57.161 57.831 -0.670 RESID 523 (E): CB 29.153 29.153 29.448 -0.295 RESID 523 (E): H 8.250 8.250 7.794 0.456 RESID 524 (G): N 108.395 108.395 104.584 3.811 RESID 524 (G): C 179.999 179.999 173.569 6.430 RESID 524 (G): CA 45.791 45.791 44.684 1.107 RESID 524 (G): H 8.308 8.308 7.721 0.587 RESID 525 (A): N 123.026 123.026 122.065 0.961 RESID 525 (A): HA 4.139 4.139 4.455 -0.316 RESID 525 (A): C 176.642 176.642 176.714 -0.072 RESID 525 (A): CA 52.706 52.706 52.206 0.500 RESID 525 (A): CB 19.148 19.148 20.786 -1.638 RESID 525 (A): H 7.884 7.884 7.659 0.225 RESID 526 (A): N 121.593 121.593 121.881 -0.288 RESID 526 (A): HA 4.164 4.164 4.732 -0.568 RESID 526 (A): C 176.320 176.320 177.135 -0.815 RESID 526 (A): CA 52.788 52.788 52.614 0.173 RESID 526 (A): CB 19.055 19.055 19.855 -0.800 RESID 526 (A): H 8.027 8.027 7.778 0.249 RESID 527 (I): N 117.907 117.907 117.228 0.679 RESID 527 (I): HA 3.874 3.874 4.552 -0.678 RESID 527 (I): C 177.983 177.983 177.537 0.446 RESID 527 (I): CA 61.894 61.894 60.859 1.035 RESID 527 (I): CB 38.485 38.485 37.661 0.824 RESID 527 (I): H 7.913 7.913 7.846 0.067 RESID 528 (G): N 109.328 109.328 109.438 -0.110 RESID 528 (G): C 180.040 180.040 175.336 4.704 RESID 528 (G): CA 45.877 45.877 47.367 -1.490 RESID 528 (G): H 8.045 8.045 8.656 -0.611 RESID 529 (L): N 119.297 119.297 118.357 0.940 RESID 529 (L): HA 4.076 4.076 4.392 -0.316 RESID 529 (L): C 177.413 177.413 176.983 0.430 RESID 529 (L): CA 55.759 55.759 56.474 -0.715 RESID 529 (L): CB 42.321 42.321 42.515 -0.194 RESID 529 (L): H 8.083 8.083 7.713 0.370 RESID 530 (A): N 120.355 120.355 119.776 0.579 RESID 530 (A): HA 4.035 4.035 4.368 -0.333 RESID 530 (A): C 177.142 177.142 178.534 -1.392 RESID 530 (A): CA 53.814 53.814 51.751 2.063 RESID 530 (A): CB 18.780 18.780 18.696 0.084 RESID 530 (A): H 8.015 8.015 7.824 0.191 RESID 531 (W): N 114.575 114.575 123.856 -9.281 RESID 531 (W): HA 4.589 4.589 4.615 -0.026 RESID 531 (W): C 177.968 177.968 174.917 3.051 RESID 531 (W): CA 56.378 56.378 58.456 -2.078 RESID 531 (W): CB 29.409 29.409 28.951 0.458 RESID 531 (W): H 7.398 7.398 8.786 -1.388 RESID 532 (I): N 121.501 121.501 113.329 8.172 RESID 532 (I): HA 3.768 3.768 4.393 -0.625 RESID 532 (I): CA 63.813 63.813 57.541 6.272 RESID 532 (I): H 7.197 7.197 7.617 -0.420 RESID 533 (P): HA 4.169 4.169 4.413 -0.244 RESID 533 (P): CA 64.431 64.431 63.658 0.773 RESID 533 (P): CB 32.238 32.238 31.574 0.664 RESID 534 (Y): HA 4.086 4.086 4.346 -0.260 RESID 534 (Y): CA 60.819 60.819 60.076 0.743 RESID 534 (Y): CB 38.437 38.437 39.156 -0.719 RESID 534 (Y): H 8.066 8.066 8.742 -0.676 RESID 535 (F): HA 4.316 4.316 4.658 -0.342 RESID 535 (F): C 175.669 175.669 176.377 -0.708 RESID 535 (F): CA 58.885 58.885 57.948 0.937 RESID 535 (F): CB 40.304 40.304 39.727 0.577 RESID 535 (F): H 8.123 8.123 8.348 -0.225 RESID 536 (G): N 107.103 107.103 109.696 -2.593 RESID 536 (G): CA 46.510 46.510 43.902 2.608 RESID 536 (G): H 8.031 8.031 8.107 -0.076 RESID 537 (P): HA 4.210 4.210 4.356 -0.146 RESID 537 (P): C 175.183 175.183 176.803 -1.620 RESID 537 (P): CA 64.563 64.563 62.610 1.953 RESID 537 (P): CB 31.618 31.618 32.507 -0.888 RESID 538 (A): N 120.228 120.228 121.680 -1.452 RESID 538 (A): HA 4.095 4.095 3.977 0.118 RESID 538 (A): C 175.268 175.268 179.488 -4.220 RESID 538 (A): CA 54.373 54.373 54.861 -0.488 RESID 538 (A): CB 18.694 18.694 18.316 0.378 RESID 538 (A): H 7.799 7.799 8.234 -0.435 RESID 539 (A): N 120.412 120.412 118.342 2.070 RESID 539 (A): HA 3.883 3.883 4.194 -0.311 RESID 539 (A): C 175.516 175.516 179.658 -4.142 RESID 539 (A): CA 54.526 54.526 54.627 -0.101 RESID 539 (A): CB 18.780 18.780 17.016 1.764 RESID 539 (A): H 8.208 8.208 8.474 -0.266 RESID 540 (E): N 116.209 116.209 119.976 -3.767 RESID 540 (E): HA 3.933 3.933 4.069 -0.136 RESID 540 (E): C 176.525 176.525 177.563 -1.038 RESID 540 (E): CA 58.522 58.522 59.543 -1.021 RESID 540 (E): CB 28.907 28.907 29.646 -0.739 RESID 540 (E): H 8.162 8.162 8.593 -0.431 RESID 541 (G): N 107.297 107.297 103.600 3.697 RESID 541 (G): C 178.784 178.784 174.452 4.332 RESID 541 (G): CA 45.692 45.692 45.256 0.436 RESID 541 (G): H 8.033 8.033 8.624 -0.591 RESID 542 (I): N 121.066 121.066 115.588 5.478 RESID 542 (I): HA 3.765 3.765 4.317 -0.552 RESID 542 (I): C 176.804 176.804 175.482 1.322 RESID 542 (I): CA 63.871 63.871 60.581 3.290 RESID 542 (I): CB 38.075 38.075 38.146 -0.071 RESID 542 (I): H 7.870 7.870 7.456 0.414 RESID 543 (Y): N 120.347 120.347 119.463 0.884 RESID 543 (Y): HA 4.144 4.144 4.579 -0.435 RESID 543 (Y): C 179.780 179.780 176.141 3.639 RESID 543 (Y): CA 60.629 60.629 59.373 1.256 RESID 543 (Y): CB 38.425 38.425 40.351 -1.926 RESID 543 (Y): H 8.066 8.066 8.234 -0.168 RESID 544 (A): N 119.787 119.787 121.753 -1.966 RESID 544 (A): HA 3.926 3.926 4.429 -0.503 RESID 544 (A): C 175.014 175.014 177.864 -2.850 RESID 544 (A): CA 54.262 54.262 53.825 0.437 RESID 544 (A): CB 18.991 18.991 19.193 -0.202 RESID 544 (A): H 7.910 7.910 7.846 0.064 RESID 545 (E): N 115.906 115.906 117.987 -2.081 RESID 545 (E): HA 4.056 4.056 4.343 -0.287 RESID 545 (E): C 176.541 176.541 177.628 -1.087 RESID 545 (E): CA 56.978 56.978 56.544 0.434 RESID 545 (E): CB 29.625 29.625 30.677 -1.052 RESID 545 (E): H 7.866 7.866 8.057 -0.191 RESID 546 (G): N 107.293 107.293 108.519 -1.226 RESID 546 (G): C 180.358 180.358 174.239 6.119 RESID 546 (G): CA 45.645 45.645 46.737 -1.092 RESID 546 (G): H 8.019 8.019 8.531 -0.512 RESID 547 (L): N 121.469 121.469 113.014 8.455 RESID 547 (L): HA 4.147 4.147 4.421 -0.274 RESID 547 (L): C 176.730 176.730 176.265 0.465 RESID 547 (L): CA 55.851 55.851 56.076 -0.225 RESID 547 (L): CB 42.514 42.514 41.436 1.078 RESID 547 (L): H 7.892 7.892 7.441 0.451 RESID 548 (M): N 116.092 116.092 119.224 -3.132 RESID 548 (M): HA 4.218 4.218 4.673 -0.455 RESID 548 (M): C 177.832 177.832 176.374 1.458 RESID 548 (M): CA 55.861 55.861 55.718 0.143 RESID 548 (M): CB 32.338 32.338 32.932 -0.594 RESID 548 (M): H 7.995 7.995 8.040 -0.045 RESID 549 (H): N 116.959 116.959 114.041 2.918 RESID 549 (H): HA 4.577 4.577 4.444 0.133 RESID 549 (H): C 179.852 179.852 175.616 4.236 RESID 549 (H): CA 55.656 55.656 57.900 -2.244 RESID 549 (H): CB 28.847 28.847 28.049 0.798 RESID 549 (H): H 8.074 8.074 8.543 -0.469 RESID 550 (N): N 118.599 118.599 116.367 2.232 RESID 550 (N): HA 4.611 4.611 4.658 -0.047 RESID 550 (N): C 178.753 178.753 174.851 3.902 RESID 550 (N): CA 53.651 53.651 54.291 -0.640 RESID 550 (N): CB 38.884 38.884 40.402 -1.518 RESID 550 (N): H 8.235 8.235 7.798 0.437 RESID 551 (Q): N 119.902 119.902 119.214 0.688 RESID 551 (Q): HA 4.203 4.203 4.216 -0.013 RESID 551 (Q): C 178.390 178.390 175.733 2.657 RESID 551 (Q): CA 56.276 56.276 56.131 0.145 RESID 551 (Q): CB 28.931 28.931 26.780 2.151 RESID 551 (Q): H 8.359 8.359 8.269 0.090 RESID 552 (D): N 119.524 119.524 121.398 -1.874 RESID 552 (D): HA 4.448 4.448 4.846 -0.398 RESID 552 (D): C 177.522 177.522 176.359 1.163 RESID 552 (D): CA 54.856 54.856 54.960 -0.104 RESID 552 (D): CB 40.814 40.814 40.743 0.071 RESID 552 (D): H 8.190 8.190 8.555 -0.365 RESID 553 (G): N 108.043 108.043 105.826 2.217 RESID 553 (G): C 179.757 179.757 175.515 4.242 RESID 553 (G): CA 45.626 45.626 45.596 0.030 RESID 553 (G): H 8.130 8.130 8.128 0.002 RESID 554 (L): N 121.485 121.485 122.067 -0.582 RESID 554 (L): HA 4.168 4.168 4.146 0.022 RESID 554 (L): C 176.732 176.732 178.211 -1.479 RESID 554 (L): CA 56.145 56.145 57.888 -1.743 RESID 554 (L): CB 42.513 42.513 41.931 0.582 RESID 554 (L): H 8.081 8.081 8.033 0.048 RESID 555 (I): N 117.390 117.390 118.668 -1.278 RESID 555 (I): HA 3.954 3.954 4.055 -0.101 RESID 555 (I): C 178.242 178.242 176.332 1.910 RESID 555 (I): CA 61.929 61.929 59.117 2.812 RESID 555 (I): CB 38.317 38.317 34.568 3.749 RESID 555 (I): H 7.976 7.976 7.824 0.152 RESID 556 (C): N 119.495 119.495 122.984 -3.489 RESID 556 (C): HA 4.411 4.411 4.391 0.020 RESID 556 (C): C 178.872 178.872 177.188 1.684 RESID 556 (C): CA 56.233 56.233 61.122 -4.889 RESID 556 (C): CB 41.438 41.438 26.341 15.097 RESID 556 (C): H 8.214 8.214 8.661 -0.447 RESID 557 (G): N 108.419 108.419 109.773 -1.354 RESID 557 (G): C 180.393 180.393 175.239 5.154 RESID 557 (G): CA 45.701 45.701 46.650 -0.949 RESID 557 (G): H 8.141 8.141 8.753 -0.612 RESID 558 (L): N 120.318 120.318 118.031 2.287 RESID 558 (L): HA 4.237 4.237 4.186 0.051 RESID 558 (L): C 177.398 177.398 177.354 0.044 RESID 558 (L): CA 55.730 55.730 56.116 -0.386 RESID 558 (L): CB 42.585 42.585 42.020 0.565 RESID 558 (L): H 7.837 7.837 7.319 0.518 RESID 559 (R): N 119.828 119.828 115.865 3.963 RESID 559 (R): HA 4.245 4.245 3.910 0.335 RESID 559 (R): C 179.052 179.052 175.950 3.102 RESID 559 (R): CA 55.773 55.773 56.902 -1.129 RESID 559 (R): CB 31.191 31.191 28.435 2.756 RESID 559 (R): H 8.007 8.007 7.618 0.389 N HA C CA CB H RESID 509 (P): ----- -0.106 0.407 -0.923 -0.707 ----- RESID 510 (K): 7.514 -0.041 2.403 -0.591 0.530 -0.074 RESID 511 (C): -0.363 0.156 6.758 -4.763 16.706 -0.180 RESID 512 (N): 1.396 -0.163 ----- -0.440 -0.658 0.204 RESID 513 (P): ----- -0.340 1.044 -0.934 -0.029 ----- RESID 514 (N): 1.601 0.027 3.718 -0.790 0.302 -0.225 RESID 515 (L): -1.626 -0.161 1.872 1.225 2.017 0.294 RESID 516 (H): 0.304 -0.188 4.830 -0.840 -0.957 0.989 RESID 517 (Y): -0.217 -0.010 2.789 -0.531 0.857 0.256 RESID 518 (W): 1.658 -0.574 1.564 0.667 -0.709 -0.433 RESID 519 (T): 0.021 0.385 4.345 -3.164 2.237 -0.339 RESID 520 (T): -1.777 -0.057 3.614 -1.757 0.764 -0.565 RESID 521 (Q): -0.369 -0.050 0.918 -2.126 0.207 -0.005 RESID 522 (D): 2.184 -0.237 0.831 -0.025 -0.463 0.303 RESID 523 (E): 1.226 0.109 -0.175 -0.670 -0.295 0.456 RESID 524 (G): 3.811 ----- 6.430 1.107 ----- 0.587 RESID 525 (A): 0.961 -0.316 -0.072 0.500 -1.638 0.225 RESID 526 (A): -0.288 -0.568 -0.815 0.173 -0.800 0.249 RESID 527 (I): 0.679 -0.678 0.446 1.035 0.824 0.067 RESID 528 (G): -0.110 ----- 4.704 -1.490 ----- -0.611 RESID 529 (L): 0.940 -0.316 0.430 -0.715 -0.194 0.370 RESID 530 (A): 0.579 -0.333 -1.392 2.063 0.084 0.191 RESID 531 (W): -9.281 -0.026 3.051 -2.078 0.458 -1.388 RESID 532 (I): 8.172 -0.625 ----- 6.272 ----- -0.420 RESID 533 (P): ----- -0.244 ----- 0.773 0.664 ----- RESID 534 (Y): ----- -0.260 ----- 0.743 -0.719 -0.676 RESID 535 (F): ----- -0.342 -0.708 0.937 0.577 -0.225 RESID 536 (G): -2.593 ----- ----- 2.608 ----- -0.076 RESID 537 (P): ----- -0.146 -1.620 1.953 -0.888 ----- RESID 538 (A): -1.452 0.118 -4.220 -0.488 0.378 -0.435 RESID 539 (A): 2.070 -0.311 -4.142 -0.101 1.764 -0.266 RESID 540 (E): -3.767 -0.136 -1.038 -1.021 -0.739 -0.431 RESID 541 (G): 3.697 ----- 4.332 0.436 ----- -0.591 RESID 542 (I): 5.478 -0.552 1.322 3.290 -0.071 0.414 RESID 543 (Y): 0.884 -0.435 3.639 1.256 -1.926 -0.168 RESID 544 (A): -1.966 -0.503 -2.850 0.437 -0.202 0.064 RESID 545 (E): -2.081 -0.287 -1.087 0.434 -1.052 -0.191 RESID 546 (G): -1.226 ----- 6.119 -1.092 ----- -0.512 RESID 547 (L): 8.455 -0.274 0.465 -0.225 1.078 0.451 RESID 548 (M): -3.132 -0.455 1.458 0.143 -0.594 -0.045 RESID 549 (H): 2.918 0.133 4.236 -2.244 0.798 -0.469 RESID 550 (N): 2.232 -0.047 3.902 -0.640 -1.518 0.437 RESID 551 (Q): 0.688 -0.013 2.657 0.145 2.151 0.090 RESID 552 (D): -1.874 -0.398 1.163 -0.104 0.071 -0.365 RESID 553 (G): 2.217 ----- 4.242 0.030 ----- 0.002 RESID 554 (L): -0.582 0.022 -1.479 -1.743 0.582 0.048 RESID 555 (I): -1.278 -0.101 1.910 2.812 3.749 0.152 RESID 556 (C): -3.489 0.020 1.684 -4.889 15.097 -0.447 RESID 557 (G): -1.354 ----- 5.154 -0.949 ----- -0.612 RESID 558 (L): 2.287 0.051 0.044 -0.386 0.565 0.518 RESID 559 (R): 3.963 0.335 3.102 -1.129 2.756 0.389 DATA CS_STAT_INFO N RMS: 3.191 ppm Count: 46 Average Difference: -0.594 +/- 3.170 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 45 Average Difference: 0.180 +/- 0.246 ppm DATA CS_STAT_INFO C RMS: 3.090 ppm Count: 46 Average Difference: -1.652 +/- 2.641 ppm DATA CS_STAT_INFO CA RMS: 1.816 ppm Count: 52 Average Difference: 0.167 +/- 1.826 ppm DATA CS_STAT_INFO CB RMS: 3.589 ppm Count: 44 Average Difference: -0.931 +/- 3.506 ppm DATA CS_STAT_INFO HN RMS: 0.430 ppm Count: 48 Average Difference: 0.063 +/- 0.430 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 119.848 0.873 RESID 508 (Q): HA 4.607 4.607 4.625 -0.018 RESID 508 (Q): CA 53.627 53.627 54.360 -0.733 RESID 508 (Q): CB 28.849 28.849 29.601 -0.752 RESID 508 (Q): H 8.575 8.575 8.344 0.231 RESID 509 (P): HA 4.329 4.329 4.445 -0.116 RESID 509 (P): C 177.740 177.740 176.399 1.341 RESID 509 (P): CA 63.094 63.094 63.303 -0.209 RESID 509 (P): CB 32.083 32.083 32.099 -0.016 RESID 510 (K): N 121.228 121.228 114.917 6.311 RESID 510 (K): HA 4.233 4.233 4.051 0.182 RESID 510 (K): C 177.951 177.951 175.258 2.693 RESID 510 (K): CA 55.910 55.910 56.763 -0.853 RESID 510 (K): CB 32.985 32.985 30.654 2.331 RESID 510 (K): H 8.330 8.330 8.147 0.183 RESID 511 (C): N 119.374 119.374 117.117 2.257 RESID 511 (C): HA 4.562 4.562 4.215 0.347 RESID 511 (C): C 180.885 180.885 174.966 5.919 RESID 511 (C): CA 55.085 55.085 59.553 -4.468 RESID 511 (C): CB 41.809 41.809 25.127 16.682 RESID 511 (C): H 8.284 8.284 8.391 -0.107 RESID 512 (N): N 122.292 122.292 120.144 2.148 RESID 512 (N): HA 4.898 4.898 5.073 -0.175 RESID 512 (N): CA 50.921 50.921 50.590 0.331 RESID 512 (N): CB 39.105 39.105 39.559 -0.454 RESID 512 (N): H 8.614 8.614 8.466 0.148 RESID 513 (P): HA 4.294 4.294 4.700 -0.406 RESID 513 (P): C 177.920 177.920 175.954 1.966 RESID 513 (P): CA 63.373 63.373 63.017 0.357 RESID 513 (P): CB 31.880 31.880 31.353 0.527 RESID 514 (N): N 117.476 117.476 116.548 0.928 RESID 514 (N): HA 4.557 4.557 4.748 -0.191 RESID 514 (N): C 179.369 179.369 175.505 3.864 RESID 514 (N): CA 53.454 53.454 53.939 -0.485 RESID 514 (N): CB 38.954 38.954 39.832 -0.878 RESID 514 (N): H 8.285 8.285 7.942 0.343 RESID 515 (L): N 121.054 121.054 122.964 -1.910 RESID 515 (L): HA 4.154 4.154 4.677 -0.523 RESID 515 (L): C 177.719 177.719 176.881 0.838 RESID 515 (L): CA 55.268 55.268 54.217 1.051 RESID 515 (L): CB 42.079 42.079 40.199 1.880 RESID 515 (L): H 7.770 7.770 7.548 0.222 RESID 516 (H): N 117.461 117.461 120.516 -3.055 RESID 516 (H): HA 4.451 4.451 4.306 0.145 RESID 516 (H): C 179.871 179.871 176.182 3.689 RESID 516 (H): CA 55.414 55.414 59.320 -3.906 RESID 516 (H): CB 28.867 28.867 30.271 -1.404 RESID 516 (H): H 8.126 8.126 8.028 0.098 RESID 517 (Y): N 120.302 120.302 119.152 1.150 RESID 517 (Y): HA 4.222 4.222 4.281 -0.059 RESID 517 (Y): C 178.883 178.883 176.686 2.197 RESID 517 (Y): CA 59.410 59.410 60.805 -1.395 RESID 517 (Y): CB 38.843 38.843 37.839 1.004 RESID 517 (Y): H 8.101 8.101 8.171 -0.070 RESID 518 (W): N 118.660 118.660 117.607 1.053 RESID 518 (W): HA 4.569 4.569 4.643 -0.074 RESID 518 (W): C 178.468 178.468 177.797 0.671 RESID 518 (W): CA 57.501 57.501 58.862 -1.361 RESID 518 (W): CB 29.619 29.619 30.041 -0.422 RESID 518 (W): H 7.665 7.665 8.281 -0.616 RESID 519 (T): N 112.373 112.373 109.397 2.976 RESID 519 (T): HA 4.351 4.351 3.805 0.546 RESID 519 (T): C 179.594 179.594 175.448 4.146 RESID 519 (T): CA 61.654 61.654 64.569 -2.915 RESID 519 (T): CB 69.859 69.859 67.508 2.351 RESID 519 (T): H 7.894 7.894 8.317 -0.423 RESID 520 (T): N 114.438 114.438 116.439 -2.001 RESID 520 (T): HA 4.256 4.256 4.396 -0.140 RESID 520 (T): C 179.419 179.419 175.878 3.541 RESID 520 (T): CA 62.019 62.019 64.421 -2.402 RESID 520 (T): CB 69.709 69.709 69.053 0.656 RESID 520 (T): H 7.957 7.957 8.613 -0.656 RESID 521 (Q): N 121.453 121.453 122.124 -0.671 RESID 521 (Q): HA 4.175 4.175 4.230 -0.055 RESID 521 (Q): C 178.345 178.345 176.773 1.572 RESID 521 (Q): CA 56.302 56.302 58.498 -2.196 RESID 521 (Q): CB 29.118 29.118 28.800 0.318 RESID 521 (Q): H 8.224 8.224 8.371 -0.147 RESID 522 (D): N 120.227 120.227 117.117 3.110 RESID 522 (D): HA 4.461 4.461 4.732 -0.271 RESID 522 (D): C 177.838 177.838 177.275 0.563 RESID 522 (D): CA 54.741 54.741 54.578 0.163 RESID 522 (D): CB 40.847 40.847 40.829 0.018 RESID 522 (D): H 8.155 8.155 7.844 0.311 RESID 523 (E): N 120.511 120.511 120.049 0.462 RESID 523 (E): HA 4.102 4.102 4.360 -0.258 RESID 523 (E): C 177.165 177.165 177.151 0.014 RESID 523 (E): CA 57.161 57.161 58.463 -1.302 RESID 523 (E): CB 29.153 29.153 29.426 -0.273 RESID 523 (E): H 8.250 8.250 7.936 0.314 RESID 524 (G): N 108.395 108.395 105.314 3.081 RESID 524 (G): C 179.999 179.999 173.641 6.358 RESID 524 (G): CA 45.791 45.791 44.776 1.015 RESID 524 (G): H 8.308 8.308 7.773 0.535 RESID 525 (A): N 123.026 123.026 123.552 -0.526 RESID 525 (A): HA 4.139 4.139 4.388 -0.249 RESID 525 (A): C 176.642 176.642 177.289 -0.647 RESID 525 (A): CA 52.706 52.706 52.819 -0.113 RESID 525 (A): CB 19.148 19.148 20.292 -1.144 RESID 525 (A): H 7.884 7.884 7.760 0.124 RESID 526 (A): N 121.593 121.593 121.404 0.189 RESID 526 (A): HA 4.164 4.164 4.774 -0.610 RESID 526 (A): C 176.320 176.320 176.567 -0.247 RESID 526 (A): CA 52.788 52.788 51.894 0.894 RESID 526 (A): CB 19.055 19.055 19.986 -0.931 RESID 526 (A): H 8.027 8.027 7.999 0.028 RESID 527 (I): N 117.907 117.907 114.151 3.756 RESID 527 (I): HA 3.874 3.874 4.268 -0.394 RESID 527 (I): C 177.983 177.983 177.383 0.600 RESID 527 (I): CA 61.894 61.894 60.687 1.207 RESID 527 (I): CB 38.485 38.485 37.971 0.514 RESID 527 (I): H 7.913 7.913 7.677 0.236 RESID 528 (G): N 109.328 109.328 109.469 -0.141 RESID 528 (G): C 180.040 180.040 175.447 4.593 RESID 528 (G): CA 45.877 45.877 47.212 -1.335 RESID 528 (G): H 8.045 8.045 8.604 -0.559 RESID 529 (L): N 119.297 119.297 118.068 1.229 RESID 529 (L): HA 4.076 4.076 4.774 -0.698 RESID 529 (L): C 177.413 177.413 177.780 -0.367 RESID 529 (L): CA 55.759 55.759 55.351 0.408 RESID 529 (L): CB 42.321 42.321 41.407 0.914 RESID 529 (L): H 8.083 8.083 7.624 0.459 RESID 530 (A): N 120.355 120.355 120.309 0.046 RESID 530 (A): HA 4.035 4.035 4.636 -0.601 RESID 530 (A): C 177.142 177.142 177.965 -0.823 RESID 530 (A): CA 53.814 53.814 51.972 1.841 RESID 530 (A): CB 18.780 18.780 19.496 -0.716 RESID 530 (A): H 8.015 8.015 7.434 0.581 RESID 531 (W): N 114.575 114.575 120.644 -6.069 RESID 531 (W): HA 4.589 4.589 4.400 0.189 RESID 531 (W): C 177.968 177.968 175.709 2.259 RESID 531 (W): CA 56.378 56.378 60.346 -3.968 RESID 531 (W): CB 29.409 29.409 29.885 -0.476 RESID 531 (W): H 7.398 7.398 8.301 -0.903 RESID 532 (I): N 121.501 121.501 111.919 9.582 RESID 532 (I): HA 3.768 3.768 4.473 -0.705 RESID 532 (I): CA 63.813 63.813 57.126 6.687 RESID 532 (I): H 7.197 7.197 7.314 -0.117 RESID 533 (P): HA 4.169 4.169 4.184 -0.015 RESID 533 (P): CA 64.431 64.431 63.524 0.907 RESID 533 (P): CB 32.238 32.238 30.563 1.675 RESID 534 (Y): HA 4.086 4.086 4.512 -0.426 RESID 534 (Y): CA 60.819 60.819 58.335 2.484 RESID 534 (Y): CB 38.437 38.437 37.894 0.543 RESID 534 (Y): H 8.066 8.066 7.732 0.334 RESID 535 (F): HA 4.316 4.316 4.099 0.217 RESID 535 (F): C 175.669 175.669 176.486 -0.817 RESID 535 (F): CA 58.885 58.885 59.087 -0.202 RESID 535 (F): CB 40.304 40.304 39.050 1.254 RESID 535 (F): H 8.123 8.123 7.551 0.572 RESID 536 (G): N 107.103 107.103 105.741 1.362 RESID 536 (G): CA 46.510 46.510 44.746 1.764 RESID 536 (G): H 8.031 8.031 7.779 0.252 RESID 537 (P): HA 4.210 4.210 4.519 -0.309 RESID 537 (P): C 175.183 175.183 176.496 -1.313 RESID 537 (P): CA 64.563 64.563 62.524 2.039 RESID 537 (P): CB 31.618 31.618 31.770 -0.152 RESID 538 (A): N 120.228 120.228 121.470 -1.242 RESID 538 (A): HA 4.095 4.095 4.052 0.043 RESID 538 (A): C 175.268 175.268 178.786 -3.518 RESID 538 (A): CA 54.373 54.373 54.284 0.089 RESID 538 (A): CB 18.694 18.694 18.596 0.098 RESID 538 (A): H 7.799 7.799 8.250 -0.451 RESID 539 (A): N 120.412 120.412 119.395 1.017 RESID 539 (A): HA 3.883 3.883 4.024 -0.141 RESID 539 (A): C 175.516 175.516 179.697 -4.181 RESID 539 (A): CA 54.526 54.526 54.600 -0.074 RESID 539 (A): CB 18.780 18.780 16.940 1.840 RESID 539 (A): H 8.208 8.208 8.355 -0.147 RESID 540 (E): N 116.209 116.209 119.507 -3.298 RESID 540 (E): HA 3.933 3.933 4.001 -0.068 RESID 540 (E): C 176.525 176.525 177.065 -0.540 RESID 540 (E): CA 58.522 58.522 59.330 -0.808 RESID 540 (E): CB 28.907 28.907 29.628 -0.721 RESID 540 (E): H 8.162 8.162 8.700 -0.538 RESID 541 (G): N 107.297 107.297 104.259 3.038 RESID 541 (G): C 178.784 178.784 175.429 3.355 RESID 541 (G): CA 45.692 45.692 45.162 0.530 RESID 541 (G): H 8.033 8.033 8.052 -0.019 RESID 542 (I): N 121.066 121.066 117.008 4.058 RESID 542 (I): HA 3.765 3.765 3.472 0.293 RESID 542 (I): C 176.804 176.804 175.367 1.437 RESID 542 (I): CA 63.871 63.871 62.225 1.646 RESID 542 (I): CB 38.075 38.075 37.425 0.651 RESID 542 (I): H 7.870 7.870 7.951 -0.081 RESID 543 (Y): N 120.347 120.347 118.585 1.762 RESID 543 (Y): HA 4.144 4.144 4.457 -0.313 RESID 543 (Y): C 179.780 179.780 175.779 4.001 RESID 543 (Y): CA 60.629 60.629 58.541 2.088 RESID 543 (Y): CB 38.425 38.425 40.137 -1.712 RESID 543 (Y): H 8.066 8.066 8.005 0.061 RESID 544 (A): N 119.787 119.787 121.651 -1.864 RESID 544 (A): HA 3.926 3.926 4.385 -0.459 RESID 544 (A): C 175.014 175.014 177.255 -2.241 RESID 544 (A): CA 54.262 54.262 53.109 1.153 RESID 544 (A): CB 18.991 18.991 20.147 -1.156 RESID 544 (A): H 7.910 7.910 7.995 -0.085 RESID 545 (E): N 115.906 115.906 118.232 -2.326 RESID 545 (E): HA 4.056 4.056 4.392 -0.336 RESID 545 (E): C 176.541 176.541 178.044 -1.503 RESID 545 (E): CA 56.978 56.978 56.130 0.848 RESID 545 (E): CB 29.625 29.625 32.163 -2.538 RESID 545 (E): H 7.866 7.866 7.956 -0.090 RESID 546 (G): N 107.293 107.293 109.107 -1.814 RESID 546 (G): C 180.358 180.358 174.234 6.124 RESID 546 (G): CA 45.645 45.645 46.817 -1.172 RESID 546 (G): H 8.019 8.019 8.313 -0.294 RESID 547 (L): N 121.469 121.469 114.397 7.072 RESID 547 (L): HA 4.147 4.147 4.592 -0.445 RESID 547 (L): C 176.730 176.730 176.209 0.521 RESID 547 (L): CA 55.851 55.851 56.468 -0.616 RESID 547 (L): CB 42.514 42.514 41.902 0.612 RESID 547 (L): H 7.892 7.892 7.789 0.103 RESID 548 (M): N 116.092 116.092 119.167 -3.075 RESID 548 (M): HA 4.218 4.218 4.554 -0.336 RESID 548 (M): C 177.832 177.832 177.107 0.725 RESID 548 (M): CA 55.861 55.861 55.603 0.258 RESID 548 (M): CB 32.338 32.338 32.814 -0.476 RESID 548 (M): H 7.995 7.995 8.311 -0.316 RESID 549 (H): N 116.959 116.959 115.469 1.490 RESID 549 (H): HA 4.577 4.577 4.686 -0.109 RESID 549 (H): C 179.852 179.852 175.575 4.277 RESID 549 (H): CA 55.656 55.656 57.327 -1.671 RESID 549 (H): CB 28.847 28.847 28.669 0.178 RESID 549 (H): H 8.074 8.074 8.698 -0.624 RESID 550 (N): N 118.599 118.599 116.280 2.319 RESID 550 (N): HA 4.611 4.611 4.570 0.041 RESID 550 (N): C 178.753 178.753 175.002 3.751 RESID 550 (N): CA 53.651 53.651 54.299 -0.648 RESID 550 (N): CB 38.884 38.884 39.658 -0.774 RESID 550 (N): H 8.235 8.235 7.783 0.452 RESID 551 (Q): N 119.902 119.902 119.604 0.298 RESID 551 (Q): HA 4.203 4.203 4.110 0.093 RESID 551 (Q): C 178.390 178.390 175.340 3.050 RESID 551 (Q): CA 56.276 56.276 56.111 0.165 RESID 551 (Q): CB 28.931 28.931 26.884 2.047 RESID 551 (Q): H 8.359 8.359 7.499 0.860 RESID 552 (D): N 119.524 119.524 117.270 2.254 RESID 552 (D): HA 4.448 4.448 4.777 -0.329 RESID 552 (D): C 177.522 177.522 177.180 0.342 RESID 552 (D): CA 54.856 54.856 52.569 2.287 RESID 552 (D): CB 40.814 40.814 40.664 0.150 RESID 552 (D): H 8.190 8.190 8.539 -0.349 RESID 553 (G): N 108.043 108.043 106.975 1.068 RESID 553 (G): C 179.757 179.757 175.385 4.372 RESID 553 (G): CA 45.626 45.626 45.348 0.278 RESID 553 (G): H 8.130 8.130 8.017 0.113 RESID 554 (L): N 121.485 121.485 122.117 -0.632 RESID 554 (L): HA 4.168 4.168 4.089 0.079 RESID 554 (L): C 176.732 176.732 177.850 -1.118 RESID 554 (L): CA 56.145 56.145 57.786 -1.641 RESID 554 (L): CB 42.513 42.513 42.053 0.459 RESID 554 (L): H 8.081 8.081 7.288 0.793 RESID 555 (I): N 117.390 117.390 118.691 -1.301 RESID 555 (I): HA 3.954 3.954 4.087 -0.133 RESID 555 (I): C 178.242 178.242 176.287 1.955 RESID 555 (I): CA 61.929 61.929 59.103 2.826 RESID 555 (I): CB 38.317 38.317 34.663 3.654 RESID 555 (I): H 7.976 7.976 7.716 0.260 RESID 556 (C): N 119.495 119.495 122.914 -3.419 RESID 556 (C): HA 4.411 4.411 4.204 0.207 RESID 556 (C): C 178.872 178.872 176.729 2.143 RESID 556 (C): CA 56.233 56.233 61.296 -5.063 RESID 556 (C): CB 41.438 41.438 26.527 14.911 RESID 556 (C): H 8.214 8.214 8.217 -0.003 RESID 557 (G): N 108.419 108.419 108.689 -0.270 RESID 557 (G): C 180.393 180.393 175.567 4.826 RESID 557 (G): CA 45.701 45.701 46.043 -0.342 RESID 557 (G): H 8.141 8.141 8.530 -0.389 RESID 558 (L): N 120.318 120.318 117.118 3.200 RESID 558 (L): HA 4.237 4.237 4.212 0.025 RESID 558 (L): C 177.398 177.398 177.616 -0.218 RESID 558 (L): CA 55.730 55.730 55.776 -0.047 RESID 558 (L): CB 42.585 42.585 41.236 1.349 RESID 558 (L): H 7.837 7.837 7.356 0.481 RESID 559 (R): N 119.828 119.828 120.072 -0.244 RESID 559 (R): HA 4.245 4.245 4.119 0.126 RESID 559 (R): C 179.052 179.052 175.728 3.324 RESID 559 (R): CA 55.773 55.773 56.204 -0.431 RESID 559 (R): CB 31.191 31.191 30.005 1.186 RESID 559 (R): H 8.007 8.007 7.675 0.332 N HA C CA CB H RESID 509 (P): ----- -0.116 1.341 -0.209 -0.016 ----- RESID 510 (K): 6.311 0.182 2.693 -0.853 2.331 0.183 RESID 511 (C): 2.257 0.347 5.919 -4.468 16.682 -0.107 RESID 512 (N): 2.148 -0.175 ----- 0.331 -0.454 0.148 RESID 513 (P): ----- -0.406 1.966 0.357 0.527 ----- RESID 514 (N): 0.928 -0.191 3.864 -0.485 -0.878 0.343 RESID 515 (L): -1.910 -0.523 0.838 1.051 1.880 0.222 RESID 516 (H): -3.055 0.145 3.689 -3.906 -1.404 0.098 RESID 517 (Y): 1.150 -0.059 2.197 -1.395 1.004 -0.070 RESID 518 (W): 1.053 -0.074 0.671 -1.361 -0.422 -0.616 RESID 519 (T): 2.976 0.546 4.146 -2.915 2.351 -0.423 RESID 520 (T): -2.001 -0.140 3.541 -2.402 0.656 -0.656 RESID 521 (Q): -0.671 -0.055 1.572 -2.196 0.318 -0.147 RESID 522 (D): 3.110 -0.271 0.563 0.163 0.018 0.311 RESID 523 (E): 0.462 -0.258 0.014 -1.302 -0.273 0.314 RESID 524 (G): 3.081 ----- 6.358 1.015 ----- 0.535 RESID 525 (A): -0.526 -0.249 -0.647 -0.113 -1.144 0.124 RESID 526 (A): 0.189 -0.610 -0.247 0.894 -0.931 0.028 RESID 527 (I): 3.756 -0.394 0.600 1.207 0.514 0.236 RESID 528 (G): -0.141 ----- 4.593 -1.335 ----- -0.559 RESID 529 (L): 1.229 -0.698 -0.367 0.408 0.914 0.459 RESID 530 (A): 0.046 -0.601 -0.823 1.841 -0.716 0.581 RESID 531 (W): -6.069 0.189 2.259 -3.968 -0.476 -0.903 RESID 532 (I): 9.582 -0.705 ----- 6.687 ----- -0.117 RESID 533 (P): ----- -0.015 ----- 0.907 1.675 ----- RESID 534 (Y): ----- -0.426 ----- 2.484 0.543 0.334 RESID 535 (F): ----- 0.217 -0.817 -0.202 1.254 0.572 RESID 536 (G): 1.362 ----- ----- 1.764 ----- 0.252 RESID 537 (P): ----- -0.309 -1.313 2.039 -0.152 ----- RESID 538 (A): -1.242 0.043 -3.518 0.089 0.098 -0.451 RESID 539 (A): 1.017 -0.141 -4.181 -0.074 1.840 -0.147 RESID 540 (E): -3.298 -0.068 -0.540 -0.808 -0.721 -0.538 RESID 541 (G): 3.038 ----- 3.355 0.530 ----- -0.019 RESID 542 (I): 4.058 0.293 1.437 1.646 0.651 -0.081 RESID 543 (Y): 1.762 -0.313 4.001 2.088 -1.712 0.061 RESID 544 (A): -1.864 -0.459 -2.241 1.153 -1.156 -0.085 RESID 545 (E): -2.326 -0.336 -1.503 0.848 -2.538 -0.090 RESID 546 (G): -1.814 ----- 6.124 -1.172 ----- -0.294 RESID 547 (L): 7.072 -0.445 0.521 -0.616 0.612 0.103 RESID 548 (M): -3.075 -0.336 0.725 0.258 -0.476 -0.316 RESID 549 (H): 1.490 -0.109 4.277 -1.671 0.178 -0.624 RESID 550 (N): 2.319 0.041 3.751 -0.648 -0.774 0.452 RESID 551 (Q): 0.298 0.093 3.050 0.165 2.047 0.860 RESID 552 (D): 2.254 -0.329 0.342 2.287 0.150 -0.349 RESID 553 (G): 1.068 ----- 4.372 0.278 ----- 0.113 RESID 554 (L): -0.632 0.079 -1.118 -1.641 0.459 0.793 RESID 555 (I): -1.301 -0.133 1.955 2.826 3.654 0.260 RESID 556 (C): -3.419 0.207 2.143 -5.063 14.911 -0.003 RESID 557 (G): -0.270 ----- 4.826 -0.342 ----- -0.389 RESID 558 (L): 3.200 0.025 -0.218 -0.047 1.349 0.481 RESID 559 (R): -0.244 0.126 3.324 -0.431 1.186 0.332 DATA CS_STAT_INFO N RMS: 2.940 ppm Count: 46 Average Difference: -0.744 +/- 2.876 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 45 Average Difference: 0.143 +/- 0.286 ppm DATA CS_STAT_INFO C RMS: 2.933 ppm Count: 46 Average Difference: -1.598 +/- 2.487 ppm DATA CS_STAT_INFO CA RMS: 1.977 ppm Count: 52 Average Difference: 0.135 +/- 1.991 ppm DATA CS_STAT_INFO CB RMS: 3.589 ppm Count: 44 Average Difference: -0.973 +/- 3.494 ppm DATA CS_STAT_INFO HN RMS: 0.394 ppm Count: 48 Average Difference: -0.030 +/- 0.397 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.034 0.687 RESID 508 (Q): HA 4.607 4.607 4.674 -0.067 RESID 508 (Q): CA 53.627 53.627 54.785 -1.157 RESID 508 (Q): CB 28.849 28.849 29.342 -0.493 RESID 508 (Q): H 8.575 8.575 8.759 -0.184 RESID 509 (P): HA 4.329 4.329 4.471 -0.142 RESID 509 (P): C 177.740 177.740 176.554 1.186 RESID 509 (P): CA 63.094 63.094 63.467 -0.373 RESID 509 (P): CB 32.083 32.083 32.235 -0.152 RESID 510 (K): N 121.228 121.228 115.282 5.946 RESID 510 (K): HA 4.233 4.233 4.036 0.197 RESID 510 (K): C 177.951 177.951 175.972 1.979 RESID 510 (K): CA 55.910 55.910 57.037 -1.127 RESID 510 (K): CB 32.985 32.985 30.572 2.413 RESID 510 (K): H 8.330 8.330 8.137 0.193 RESID 511 (C): N 119.374 119.374 118.712 0.662 RESID 511 (C): HA 4.562 4.562 4.280 0.282 RESID 511 (C): C 180.885 180.885 174.248 6.637 RESID 511 (C): CA 55.085 55.085 59.881 -4.796 RESID 511 (C): CB 41.809 41.809 25.399 16.410 RESID 511 (C): H 8.284 8.284 8.330 -0.046 RESID 512 (N): N 122.292 122.292 122.377 -0.085 RESID 512 (N): HA 4.898 4.898 5.051 -0.153 RESID 512 (N): CA 50.921 50.921 51.430 -0.509 RESID 512 (N): CB 39.105 39.105 39.946 -0.841 RESID 512 (N): H 8.614 8.614 8.451 0.163 RESID 513 (P): HA 4.294 4.294 4.850 -0.556 RESID 513 (P): C 177.920 177.920 176.857 1.063 RESID 513 (P): CA 63.373 63.373 64.131 -0.758 RESID 513 (P): CB 31.880 31.880 31.827 0.053 RESID 514 (N): N 117.476 117.476 115.673 1.803 RESID 514 (N): HA 4.557 4.557 4.594 -0.037 RESID 514 (N): C 179.369 179.369 175.341 4.028 RESID 514 (N): CA 53.454 53.454 54.922 -1.468 RESID 514 (N): CB 38.954 38.954 38.675 0.279 RESID 514 (N): H 8.285 8.285 8.521 -0.236 RESID 515 (L): N 121.054 121.054 122.197 -1.143 RESID 515 (L): HA 4.154 4.154 4.481 -0.328 RESID 515 (L): C 177.719 177.719 176.100 1.619 RESID 515 (L): CA 55.268 55.268 53.324 1.944 RESID 515 (L): CB 42.079 42.079 40.090 1.989 RESID 515 (L): H 7.770 7.770 7.465 0.305 RESID 516 (H): N 117.461 117.461 118.492 -1.031 RESID 516 (H): HA 4.451 4.451 4.537 -0.086 RESID 516 (H): C 179.871 179.871 175.210 4.661 RESID 516 (H): CA 55.414 55.414 56.959 -1.546 RESID 516 (H): CB 28.867 28.867 29.543 -0.676 RESID 516 (H): H 8.126 8.126 7.248 0.878 RESID 517 (Y): N 120.302 120.302 118.686 1.616 RESID 517 (Y): HA 4.222 4.222 4.528 -0.306 RESID 517 (Y): C 178.883 178.883 177.086 1.797 RESID 517 (Y): CA 59.410 59.410 61.020 -1.609 RESID 517 (Y): CB 38.843 38.843 38.383 0.460 RESID 517 (Y): H 8.101 8.101 7.758 0.343 RESID 518 (W): N 118.660 118.660 117.869 0.791 RESID 518 (W): HA 4.569 4.569 4.636 -0.067 RESID 518 (W): C 178.468 178.468 177.551 0.917 RESID 518 (W): CA 57.501 57.501 57.480 0.021 RESID 518 (W): CB 29.619 29.619 30.462 -0.843 RESID 518 (W): H 7.665 7.665 8.258 -0.593 RESID 519 (T): N 112.373 112.373 109.224 3.149 RESID 519 (T): HA 4.351 4.351 3.746 0.605 RESID 519 (T): C 179.594 179.594 175.076 4.518 RESID 519 (T): CA 61.654 61.654 64.571 -2.917 RESID 519 (T): CB 69.859 69.859 67.473 2.386 RESID 519 (T): H 7.894 7.894 8.085 -0.191 RESID 520 (T): N 114.438 114.438 116.060 -1.622 RESID 520 (T): HA 4.256 4.256 4.317 -0.061 RESID 520 (T): C 179.419 179.419 175.425 3.994 RESID 520 (T): CA 62.019 62.019 63.744 -1.725 RESID 520 (T): CB 69.709 69.709 68.751 0.958 RESID 520 (T): H 7.957 7.957 8.507 -0.550 RESID 521 (Q): N 121.453 121.453 122.042 -0.589 RESID 521 (Q): HA 4.175 4.175 4.167 0.008 RESID 521 (Q): C 178.345 178.345 177.161 1.184 RESID 521 (Q): CA 56.302 56.302 58.466 -2.164 RESID 521 (Q): CB 29.118 29.118 28.831 0.287 RESID 521 (Q): H 8.224 8.224 8.632 -0.408 RESID 522 (D): N 120.227 120.227 118.179 2.048 RESID 522 (D): HA 4.461 4.461 4.630 -0.169 RESID 522 (D): C 177.838 177.838 177.182 0.656 RESID 522 (D): CA 54.741 54.741 55.322 -0.580 RESID 522 (D): CB 40.847 40.847 41.109 -0.262 RESID 522 (D): H 8.155 8.155 7.764 0.391 RESID 523 (E): N 120.511 120.511 118.106 2.405 RESID 523 (E): HA 4.102 4.102 3.622 0.480 RESID 523 (E): C 177.165 177.165 176.700 0.465 RESID 523 (E): CA 57.161 57.161 58.068 -0.907 RESID 523 (E): CB 29.153 29.153 30.018 -0.865 RESID 523 (E): H 8.250 8.250 7.661 0.589 RESID 524 (G): N 108.395 108.395 102.453 5.942 RESID 524 (G): C 179.999 179.999 173.215 6.784 RESID 524 (G): CA 45.791 45.791 44.548 1.243 RESID 524 (G): H 8.308 8.308 7.337 0.971 RESID 525 (A): N 123.026 123.026 123.610 -0.584 RESID 525 (A): HA 4.139 4.139 4.599 -0.460 RESID 525 (A): C 176.642 176.642 177.372 -0.730 RESID 525 (A): CA 52.706 52.706 52.613 0.093 RESID 525 (A): CB 19.148 19.148 19.965 -0.817 RESID 525 (A): H 7.884 7.884 7.691 0.193 RESID 526 (A): N 121.593 121.593 121.789 -0.196 RESID 526 (A): HA 4.164 4.164 4.710 -0.546 RESID 526 (A): C 176.320 176.320 177.246 -0.926 RESID 526 (A): CA 52.788 52.788 52.181 0.607 RESID 526 (A): CB 19.055 19.055 19.788 -0.734 RESID 526 (A): H 8.027 8.027 7.624 0.403 RESID 527 (I): N 117.907 117.907 114.581 3.326 RESID 527 (I): HA 3.874 3.874 4.268 -0.394 RESID 527 (I): C 177.983 177.983 177.470 0.513 RESID 527 (I): CA 61.894 61.894 60.317 1.577 RESID 527 (I): CB 38.485 38.485 37.372 1.113 RESID 527 (I): H 7.913 7.913 7.521 0.392 RESID 528 (G): N 109.328 109.328 109.462 -0.134 RESID 528 (G): C 180.040 180.040 175.423 4.617 RESID 528 (G): CA 45.877 45.877 47.233 -1.356 RESID 528 (G): H 8.045 8.045 8.655 -0.610 RESID 529 (L): N 119.297 119.297 115.204 4.093 RESID 529 (L): HA 4.076 4.076 4.579 -0.503 RESID 529 (L): C 177.413 177.413 177.063 0.350 RESID 529 (L): CA 55.759 55.759 55.805 -0.046 RESID 529 (L): CB 42.321 42.321 42.278 0.043 RESID 529 (L): H 8.083 8.083 7.455 0.628 RESID 530 (A): N 120.355 120.355 118.930 1.425 RESID 530 (A): HA 4.035 4.035 4.525 -0.490 RESID 530 (A): C 177.142 177.142 178.525 -1.383 RESID 530 (A): CA 53.814 53.814 51.541 2.273 RESID 530 (A): CB 18.780 18.780 19.670 -0.890 RESID 530 (A): H 8.015 8.015 7.727 0.288 RESID 531 (W): N 114.575 114.575 123.358 -8.783 RESID 531 (W): HA 4.589 4.589 4.556 0.033 RESID 531 (W): C 177.968 177.968 174.730 3.238 RESID 531 (W): CA 56.378 56.378 58.022 -1.644 RESID 531 (W): CB 29.409 29.409 28.761 0.648 RESID 531 (W): H 7.398 7.398 8.678 -1.280 RESID 532 (I): N 121.501 121.501 113.654 7.847 RESID 532 (I): HA 3.768 3.768 4.533 -0.765 RESID 532 (I): CA 63.813 63.813 57.912 5.901 RESID 532 (I): H 7.197 7.197 7.744 -0.547 RESID 533 (P): HA 4.169 4.169 4.376 -0.207 RESID 533 (P): CA 64.431 64.431 63.595 0.836 RESID 533 (P): CB 32.238 32.238 30.741 1.498 RESID 534 (Y): HA 4.086 4.086 4.403 -0.317 RESID 534 (Y): CA 60.819 60.819 59.983 0.836 RESID 534 (Y): CB 38.437 38.437 39.032 -0.595 RESID 534 (Y): H 8.066 8.066 8.061 0.005 RESID 535 (F): HA 4.316 4.316 4.268 0.048 RESID 535 (F): C 175.669 175.669 176.551 -0.882 RESID 535 (F): CA 58.885 58.885 59.915 -1.030 RESID 535 (F): CB 40.304 40.304 39.400 0.904 RESID 535 (F): H 8.123 8.123 8.398 -0.275 RESID 536 (G): N 107.103 107.103 105.765 1.338 RESID 536 (G): CA 46.510 46.510 44.799 1.711 RESID 536 (G): H 8.031 8.031 7.895 0.136 RESID 537 (P): HA 4.210 4.210 4.524 -0.314 RESID 537 (P): C 175.183 175.183 176.419 -1.236 RESID 537 (P): CA 64.563 64.563 62.647 1.916 RESID 537 (P): CB 31.618 31.618 31.811 -0.193 RESID 538 (A): N 120.228 120.228 121.394 -1.166 RESID 538 (A): HA 4.095 4.095 4.068 0.027 RESID 538 (A): C 175.268 175.268 178.726 -3.458 RESID 538 (A): CA 54.373 54.373 54.189 0.184 RESID 538 (A): CB 18.694 18.694 18.642 0.052 RESID 538 (A): H 7.799 7.799 8.263 -0.464 RESID 539 (A): N 120.412 120.412 119.385 1.027 RESID 539 (A): HA 3.883 3.883 4.042 -0.159 RESID 539 (A): C 175.516 175.516 179.600 -4.084 RESID 539 (A): CA 54.526 54.526 54.592 -0.066 RESID 539 (A): CB 18.780 18.780 16.995 1.785 RESID 539 (A): H 8.208 8.208 8.358 -0.150 RESID 540 (E): N 116.209 116.209 119.893 -3.684 RESID 540 (E): HA 3.933 3.933 3.960 -0.027 RESID 540 (E): C 176.525 176.525 177.533 -1.008 RESID 540 (E): CA 58.522 58.522 59.448 -0.926 RESID 540 (E): CB 28.907 28.907 29.485 -0.578 RESID 540 (E): H 8.162 8.162 8.600 -0.438 RESID 541 (G): N 107.297 107.297 103.572 3.725 RESID 541 (G): C 178.784 178.784 174.839 3.945 RESID 541 (G): CA 45.692 45.692 45.014 0.678 RESID 541 (G): H 8.033 8.033 8.304 -0.271 RESID 542 (I): N 121.066 121.066 116.677 4.389 RESID 542 (I): HA 3.765 3.765 4.011 -0.246 RESID 542 (I): C 176.804 176.804 175.646 1.158 RESID 542 (I): CA 63.871 63.871 61.856 2.015 RESID 542 (I): CB 38.075 38.075 37.640 0.435 RESID 542 (I): H 7.870 7.870 7.418 0.452 RESID 543 (Y): N 120.347 120.347 119.332 1.015 RESID 543 (Y): HA 4.144 4.144 4.537 -0.393 RESID 543 (Y): C 179.780 179.780 175.652 4.128 RESID 543 (Y): CA 60.629 60.629 58.573 2.056 RESID 543 (Y): CB 38.425 38.425 40.323 -1.898 RESID 543 (Y): H 8.066 8.066 8.139 -0.073 RESID 544 (A): N 119.787 119.787 121.938 -2.151 RESID 544 (A): HA 3.926 3.926 4.316 -0.390 RESID 544 (A): C 175.014 175.014 177.561 -2.547 RESID 544 (A): CA 54.262 54.262 53.789 0.473 RESID 544 (A): CB 18.991 18.991 19.611 -0.620 RESID 544 (A): H 7.910 7.910 8.212 -0.302 RESID 545 (E): N 115.906 115.906 118.297 -2.391 RESID 545 (E): HA 4.056 4.056 4.369 -0.313 RESID 545 (E): C 176.541 176.541 177.632 -1.091 RESID 545 (E): CA 56.978 56.978 55.894 1.084 RESID 545 (E): CB 29.625 29.625 31.079 -1.454 RESID 545 (E): H 7.866 7.866 7.457 0.409 RESID 546 (G): N 107.293 107.293 109.269 -1.976 RESID 546 (G): C 180.358 180.358 174.330 6.028 RESID 546 (G): CA 45.645 45.645 46.844 -1.199 RESID 546 (G): H 8.019 8.019 8.359 -0.340 RESID 547 (L): N 121.469 121.469 114.500 6.969 RESID 547 (L): HA 4.147 4.147 4.499 -0.352 RESID 547 (L): C 176.730 176.730 176.486 0.244 RESID 547 (L): CA 55.851 55.851 56.360 -0.509 RESID 547 (L): CB 42.514 42.514 41.733 0.780 RESID 547 (L): H 7.892 7.892 7.622 0.270 RESID 548 (M): N 116.092 116.092 119.398 -3.306 RESID 548 (M): HA 4.218 4.218 4.471 -0.253 RESID 548 (M): C 177.832 177.832 176.949 0.883 RESID 548 (M): CA 55.861 55.861 56.064 -0.203 RESID 548 (M): CB 32.338 32.338 32.552 -0.214 RESID 548 (M): H 7.995 7.995 8.128 -0.133 RESID 549 (H): N 116.959 116.959 117.955 -0.996 RESID 549 (H): HA 4.577 4.577 4.387 0.190 RESID 549 (H): C 179.852 179.852 175.043 4.809 RESID 549 (H): CA 55.656 55.656 58.114 -2.458 RESID 549 (H): CB 28.847 28.847 29.757 -0.910 RESID 549 (H): H 8.074 8.074 8.564 -0.490 RESID 550 (N): N 118.599 118.599 116.962 1.637 RESID 550 (N): HA 4.611 4.611 4.606 0.005 RESID 550 (N): C 178.753 178.753 174.634 4.119 RESID 550 (N): CA 53.651 53.651 54.478 -0.827 RESID 550 (N): CB 38.884 38.884 40.140 -1.256 RESID 550 (N): H 8.235 8.235 7.650 0.585 RESID 551 (Q): N 119.902 119.902 120.053 -0.151 RESID 551 (Q): HA 4.203 4.203 4.054 0.149 RESID 551 (Q): C 178.390 178.390 175.639 2.751 RESID 551 (Q): CA 56.276 56.276 56.611 -0.335 RESID 551 (Q): CB 28.931 28.931 26.689 2.241 RESID 551 (Q): H 8.359 8.359 8.419 -0.060 RESID 552 (D): N 119.524 119.524 118.058 1.466 RESID 552 (D): HA 4.448 4.448 4.856 -0.408 RESID 552 (D): C 177.522 177.522 177.297 0.225 RESID 552 (D): CA 54.856 54.856 52.454 2.402 RESID 552 (D): CB 40.814 40.814 40.712 0.102 RESID 552 (D): H 8.190 8.190 8.520 -0.330 RESID 553 (G): N 108.043 108.043 107.028 1.015 RESID 553 (G): C 179.757 179.757 175.278 4.479 RESID 553 (G): CA 45.626 45.626 45.377 0.249 RESID 553 (G): H 8.130 8.130 8.123 0.007 RESID 554 (L): N 121.485 121.485 121.495 -0.010 RESID 554 (L): HA 4.168 4.168 4.087 0.081 RESID 554 (L): C 176.732 176.732 178.189 -1.457 RESID 554 (L): CA 56.145 56.145 58.046 -1.901 RESID 554 (L): CB 42.513 42.513 41.502 1.011 RESID 554 (L): H 8.081 8.081 7.510 0.571 RESID 555 (I): N 117.390 117.390 119.653 -2.263 RESID 555 (I): HA 3.954 3.954 4.108 -0.154 RESID 555 (I): C 178.242 178.242 176.540 1.702 RESID 555 (I): CA 61.929 61.929 59.546 2.383 RESID 555 (I): CB 38.317 38.317 34.630 3.687 RESID 555 (I): H 7.976 7.976 8.040 -0.064 RESID 556 (C): N 119.495 119.495 122.197 -2.702 RESID 556 (C): HA 4.411 4.411 4.241 0.170 RESID 556 (C): C 178.872 178.872 176.987 1.885 RESID 556 (C): CA 56.233 56.233 61.441 -5.208 RESID 556 (C): CB 41.438 41.438 26.532 14.906 RESID 556 (C): H 8.214 8.214 8.356 -0.142 RESID 557 (G): N 108.419 108.419 109.481 -1.062 RESID 557 (G): C 180.393 180.393 175.290 5.103 RESID 557 (G): CA 45.701 45.701 46.501 -0.800 RESID 557 (G): H 8.141 8.141 8.651 -0.510 RESID 558 (L): N 120.318 120.318 118.039 2.279 RESID 558 (L): HA 4.237 4.237 4.181 0.056 RESID 558 (L): C 177.398 177.398 177.455 -0.057 RESID 558 (L): CA 55.730 55.730 56.142 -0.412 RESID 558 (L): CB 42.585 42.585 41.914 0.671 RESID 558 (L): H 7.837 7.837 7.361 0.476 RESID 559 (R): N 119.828 119.828 116.503 3.325 RESID 559 (R): HA 4.245 4.245 3.930 0.315 RESID 559 (R): C 179.052 179.052 176.045 3.007 RESID 559 (R): CA 55.773 55.773 56.776 -1.003 RESID 559 (R): CB 31.191 31.191 28.268 2.923 RESID 559 (R): H 8.007 8.007 7.648 0.359 N HA C CA CB H RESID 509 (P): ----- -0.142 1.186 -0.373 -0.152 ----- RESID 510 (K): 5.946 0.197 1.979 -1.127 2.413 0.193 RESID 511 (C): 0.662 0.282 6.637 -4.796 16.410 -0.046 RESID 512 (N): -0.085 -0.153 ----- -0.509 -0.841 0.163 RESID 513 (P): ----- -0.556 1.063 -0.758 0.053 ----- RESID 514 (N): 1.803 -0.037 4.028 -1.468 0.279 -0.236 RESID 515 (L): -1.143 -0.328 1.619 1.944 1.989 0.305 RESID 516 (H): -1.031 -0.086 4.661 -1.546 -0.676 0.878 RESID 517 (Y): 1.616 -0.306 1.797 -1.609 0.460 0.343 RESID 518 (W): 0.791 -0.067 0.917 0.021 -0.843 -0.593 RESID 519 (T): 3.149 0.605 4.518 -2.917 2.386 -0.191 RESID 520 (T): -1.622 -0.061 3.994 -1.725 0.958 -0.550 RESID 521 (Q): -0.589 0.008 1.184 -2.164 0.287 -0.408 RESID 522 (D): 2.048 -0.169 0.656 -0.580 -0.262 0.391 RESID 523 (E): 2.405 0.480 0.465 -0.907 -0.865 0.589 RESID 524 (G): 5.942 ----- 6.784 1.243 ----- 0.971 RESID 525 (A): -0.584 -0.460 -0.730 0.093 -0.817 0.193 RESID 526 (A): -0.196 -0.546 -0.926 0.607 -0.734 0.403 RESID 527 (I): 3.326 -0.394 0.513 1.577 1.113 0.392 RESID 528 (G): -0.134 ----- 4.617 -1.356 ----- -0.610 RESID 529 (L): 4.093 -0.503 0.350 -0.046 0.043 0.628 RESID 530 (A): 1.425 -0.490 -1.383 2.273 -0.890 0.288 RESID 531 (W): -8.783 0.033 3.238 -1.644 0.648 -1.280 RESID 532 (I): 7.847 -0.765 ----- 5.901 ----- -0.547 RESID 533 (P): ----- -0.207 ----- 0.836 1.498 ----- RESID 534 (Y): ----- -0.317 ----- 0.836 -0.595 0.005 RESID 535 (F): ----- 0.048 -0.882 -1.030 0.904 -0.275 RESID 536 (G): 1.338 ----- ----- 1.711 ----- 0.136 RESID 537 (P): ----- -0.314 -1.236 1.916 -0.193 ----- RESID 538 (A): -1.166 0.027 -3.458 0.184 0.052 -0.464 RESID 539 (A): 1.027 -0.159 -4.084 -0.066 1.785 -0.150 RESID 540 (E): -3.684 -0.027 -1.008 -0.926 -0.578 -0.438 RESID 541 (G): 3.725 ----- 3.945 0.678 ----- -0.271 RESID 542 (I): 4.389 -0.246 1.158 2.015 0.435 0.452 RESID 543 (Y): 1.015 -0.393 4.128 2.056 -1.898 -0.073 RESID 544 (A): -2.151 -0.390 -2.547 0.473 -0.620 -0.302 RESID 545 (E): -2.391 -0.313 -1.091 1.084 -1.454 0.409 RESID 546 (G): -1.976 ----- 6.028 -1.199 ----- -0.340 RESID 547 (L): 6.969 -0.352 0.244 -0.509 0.780 0.270 RESID 548 (M): -3.306 -0.253 0.883 -0.203 -0.214 -0.133 RESID 549 (H): -0.996 0.190 4.809 -2.458 -0.910 -0.490 RESID 550 (N): 1.637 0.005 4.119 -0.827 -1.256 0.585 RESID 551 (Q): -0.151 0.149 2.751 -0.335 2.241 -0.060 RESID 552 (D): 1.466 -0.408 0.225 2.402 0.102 -0.330 RESID 553 (G): 1.015 ----- 4.479 0.249 ----- 0.007 RESID 554 (L): -0.010 0.081 -1.457 -1.901 1.011 0.571 RESID 555 (I): -2.263 -0.154 1.702 2.383 3.687 -0.064 RESID 556 (C): -2.702 0.170 1.885 -5.208 14.906 -0.142 RESID 557 (G): -1.062 ----- 5.103 -0.800 ----- -0.510 RESID 558 (L): 2.279 0.056 -0.057 -0.412 0.671 0.476 RESID 559 (R): 3.325 0.315 3.007 -1.003 2.923 0.359 DATA CS_STAT_INFO N RMS: 3.074 ppm Count: 46 Average Difference: -0.737 +/- 3.017 ppm DATA CS_STAT_INFO HA RMS: 0.312 ppm Count: 45 Average Difference: 0.134 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 3.083 ppm Count: 46 Average Difference: -1.648 +/- 2.634 ppm DATA CS_STAT_INFO CA RMS: 1.842 ppm Count: 52 Average Difference: 0.213 +/- 1.848 ppm DATA CS_STAT_INFO CB RMS: 3.567 ppm Count: 44 Average Difference: -0.994 +/- 3.465 ppm DATA CS_STAT_INFO HN RMS: 0.445 ppm Count: 48 Average Difference: -0.007 +/- 0.450 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.274 0.447 RESID 508 (Q): HA 4.607 4.607 4.717 -0.110 RESID 508 (Q): CA 53.627 53.627 54.329 -0.702 RESID 508 (Q): CB 28.849 28.849 28.883 -0.034 RESID 508 (Q): H 8.575 8.575 8.533 0.042 RESID 509 (P): HA 4.329 4.329 4.337 -0.008 RESID 509 (P): C 177.740 177.740 177.399 0.341 RESID 509 (P): CA 63.094 63.094 64.025 -0.931 RESID 509 (P): CB 32.083 32.083 32.618 -0.535 RESID 510 (K): N 121.228 121.228 114.125 7.103 RESID 510 (K): HA 4.233 4.233 4.300 -0.067 RESID 510 (K): C 177.951 177.951 175.594 2.357 RESID 510 (K): CA 55.910 55.910 56.518 -0.608 RESID 510 (K): CB 32.985 32.985 32.628 0.357 RESID 510 (K): H 8.330 8.330 8.446 -0.116 RESID 511 (C): N 119.374 119.374 120.113 -0.739 RESID 511 (C): HA 4.562 4.562 4.242 0.320 RESID 511 (C): C 180.885 180.885 174.442 6.443 RESID 511 (C): CA 55.085 55.085 59.863 -4.778 RESID 511 (C): CB 41.809 41.809 25.451 16.358 RESID 511 (C): H 8.284 8.284 8.405 -0.121 RESID 512 (N): N 122.292 122.292 119.248 3.044 RESID 512 (N): HA 4.898 4.898 4.983 -0.085 RESID 512 (N): CA 50.921 50.921 51.330 -0.409 RESID 512 (N): CB 39.105 39.105 40.929 -1.824 RESID 512 (N): H 8.614 8.614 8.307 0.307 RESID 513 (P): HA 4.294 4.294 4.639 -0.345 RESID 513 (P): C 177.920 177.920 176.061 1.859 RESID 513 (P): CA 63.373 63.373 63.644 -0.271 RESID 513 (P): CB 31.880 31.880 31.787 0.093 RESID 514 (N): N 117.476 117.476 116.370 1.106 RESID 514 (N): HA 4.557 4.557 4.753 -0.196 RESID 514 (N): C 179.369 179.369 175.541 3.828 RESID 514 (N): CA 53.454 53.454 53.649 -0.195 RESID 514 (N): CB 38.954 38.954 39.453 -0.499 RESID 514 (N): H 8.285 8.285 8.122 0.163 RESID 515 (L): N 121.054 121.054 123.232 -2.178 RESID 515 (L): HA 4.154 4.154 4.527 -0.373 RESID 515 (L): C 177.719 177.719 176.029 1.690 RESID 515 (L): CA 55.268 55.268 53.990 1.278 RESID 515 (L): CB 42.079 42.079 40.116 1.963 RESID 515 (L): H 7.770 7.770 7.494 0.276 RESID 516 (H): N 117.461 117.461 118.914 -1.453 RESID 516 (H): HA 4.451 4.451 4.334 0.117 RESID 516 (H): C 179.871 179.871 175.446 4.425 RESID 516 (H): CA 55.414 55.414 56.865 -1.451 RESID 516 (H): CB 28.867 28.867 29.868 -1.001 RESID 516 (H): H 8.126 8.126 7.548 0.578 RESID 517 (Y): N 120.302 120.302 118.651 1.651 RESID 517 (Y): HA 4.222 4.222 4.094 0.128 RESID 517 (Y): C 178.883 178.883 176.232 2.651 RESID 517 (Y): CA 59.410 59.410 60.212 -0.802 RESID 517 (Y): CB 38.843 38.843 37.984 0.859 RESID 517 (Y): H 8.101 8.101 7.658 0.443 RESID 518 (W): N 118.660 118.660 115.988 2.672 RESID 518 (W): HA 4.569 4.569 4.999 -0.430 RESID 518 (W): C 178.468 178.468 177.354 1.114 RESID 518 (W): CA 57.501 57.501 57.336 0.165 RESID 518 (W): CB 29.619 29.619 31.347 -1.728 RESID 518 (W): H 7.665 7.665 8.071 -0.406 RESID 519 (T): N 112.373 112.373 111.455 0.918 RESID 519 (T): HA 4.351 4.351 3.774 0.577 RESID 519 (T): C 179.594 179.594 175.250 4.344 RESID 519 (T): CA 61.654 61.654 65.450 -3.796 RESID 519 (T): CB 69.859 69.859 67.340 2.519 RESID 519 (T): H 7.894 7.894 7.913 -0.019 RESID 520 (T): N 114.438 114.438 116.883 -2.445 RESID 520 (T): HA 4.256 4.256 4.396 -0.140 RESID 520 (T): C 179.419 179.419 176.147 3.272 RESID 520 (T): CA 62.019 62.019 64.198 -2.179 RESID 520 (T): CB 69.709 69.709 68.672 1.037 RESID 520 (T): H 7.957 7.957 8.706 -0.749 RESID 521 (Q): N 121.453 121.453 122.274 -0.821 RESID 521 (Q): HA 4.175 4.175 4.241 -0.066 RESID 521 (Q): C 178.345 178.345 176.911 1.434 RESID 521 (Q): CA 56.302 56.302 58.411 -2.109 RESID 521 (Q): CB 29.118 29.118 28.695 0.423 RESID 521 (Q): H 8.224 8.224 8.679 -0.455 RESID 522 (D): N 120.227 120.227 117.114 3.113 RESID 522 (D): HA 4.461 4.461 4.793 -0.332 RESID 522 (D): C 177.838 177.838 177.326 0.512 RESID 522 (D): CA 54.741 54.741 54.522 0.220 RESID 522 (D): CB 40.847 40.847 40.851 -0.004 RESID 522 (D): H 8.155 8.155 7.871 0.284 RESID 523 (E): N 120.511 120.511 119.473 1.038 RESID 523 (E): HA 4.102 4.102 4.227 -0.125 RESID 523 (E): C 177.165 177.165 177.368 -0.203 RESID 523 (E): CA 57.161 57.161 58.071 -0.910 RESID 523 (E): CB 29.153 29.153 29.321 -0.168 RESID 523 (E): H 8.250 8.250 7.919 0.331 RESID 524 (G): N 108.395 108.395 105.455 2.940 RESID 524 (G): C 179.999 179.999 173.616 6.383 RESID 524 (G): CA 45.791 45.791 44.749 1.042 RESID 524 (G): H 8.308 8.308 7.773 0.535 RESID 525 (A): N 123.026 123.026 123.448 -0.422 RESID 525 (A): HA 4.139 4.139 4.417 -0.278 RESID 525 (A): C 176.642 176.642 177.271 -0.629 RESID 525 (A): CA 52.706 52.706 52.764 -0.058 RESID 525 (A): CB 19.148 19.148 20.370 -1.222 RESID 525 (A): H 7.884 7.884 7.707 0.177 RESID 526 (A): N 121.593 121.593 121.502 0.091 RESID 526 (A): HA 4.164 4.164 4.779 -0.615 RESID 526 (A): C 176.320 176.320 176.440 -0.120 RESID 526 (A): CA 52.788 52.788 51.912 0.876 RESID 526 (A): CB 19.055 19.055 19.963 -0.908 RESID 526 (A): H 8.027 8.027 7.953 0.074 RESID 527 (I): N 117.907 117.907 113.403 4.504 RESID 527 (I): HA 3.874 3.874 4.356 -0.481 RESID 527 (I): C 177.983 177.983 177.424 0.559 RESID 527 (I): CA 61.894 61.894 60.391 1.504 RESID 527 (I): CB 38.485 38.485 38.160 0.325 RESID 527 (I): H 7.913 7.913 7.640 0.273 RESID 528 (G): N 109.328 109.328 108.839 0.489 RESID 528 (G): C 180.040 180.040 175.371 4.669 RESID 528 (G): CA 45.877 45.877 46.945 -1.068 RESID 528 (G): H 8.045 8.045 8.552 -0.507 RESID 529 (L): N 119.297 119.297 115.998 3.299 RESID 529 (L): HA 4.076 4.076 4.597 -0.521 RESID 529 (L): C 177.413 177.413 177.420 -0.007 RESID 529 (L): CA 55.759 55.759 56.017 -0.258 RESID 529 (L): CB 42.321 42.321 42.154 0.167 RESID 529 (L): H 8.083 8.083 7.557 0.526 RESID 530 (A): N 120.355 120.355 118.855 1.500 RESID 530 (A): HA 4.035 4.035 4.440 -0.405 RESID 530 (A): C 177.142 177.142 177.554 -0.412 RESID 530 (A): CA 53.814 53.814 51.573 2.241 RESID 530 (A): CB 18.780 18.780 19.042 -0.262 RESID 530 (A): H 8.015 8.015 7.624 0.391 RESID 531 (W): N 114.575 114.575 120.036 -5.461 RESID 531 (W): HA 4.589 4.589 4.546 0.043 RESID 531 (W): C 177.968 177.968 175.511 2.457 RESID 531 (W): CA 56.378 56.378 59.010 -2.632 RESID 531 (W): CB 29.409 29.409 30.058 -0.649 RESID 531 (W): H 7.398 7.398 8.138 -0.740 RESID 532 (I): N 121.501 121.501 112.190 9.311 RESID 532 (I): HA 3.768 3.768 4.538 -0.770 RESID 532 (I): CA 63.813 63.813 57.417 6.396 RESID 532 (I): H 7.197 7.197 7.252 -0.055 RESID 533 (P): HA 4.169 4.169 4.255 -0.086 RESID 533 (P): CA 64.431 64.431 63.615 0.816 RESID 533 (P): CB 32.238 32.238 30.840 1.398 RESID 534 (Y): HA 4.086 4.086 4.487 -0.401 RESID 534 (Y): CA 60.819 60.819 58.670 2.149 RESID 534 (Y): CB 38.437 38.437 38.867 -0.430 RESID 534 (Y): H 8.066 8.066 8.065 0.001 RESID 535 (F): HA 4.316 4.316 4.358 -0.042 RESID 535 (F): C 175.669 175.669 176.397 -0.728 RESID 535 (F): CA 58.885 58.885 59.114 -0.229 RESID 535 (F): CB 40.304 40.304 39.594 0.710 RESID 535 (F): H 8.123 8.123 7.912 0.211 RESID 536 (G): N 107.103 107.103 105.638 1.465 RESID 536 (G): CA 46.510 46.510 44.718 1.792 RESID 536 (G): H 8.031 8.031 7.913 0.118 RESID 537 (P): HA 4.210 4.210 4.678 -0.468 RESID 537 (P): C 175.183 175.183 176.878 -1.695 RESID 537 (P): CA 64.563 64.563 62.086 2.477 RESID 537 (P): CB 31.618 31.618 32.169 -0.551 RESID 538 (A): N 120.228 120.228 122.239 -2.011 RESID 538 (A): HA 4.095 4.095 3.927 0.168 RESID 538 (A): C 175.268 175.268 178.111 -2.843 RESID 538 (A): CA 54.373 54.373 54.196 0.177 RESID 538 (A): CB 18.694 18.694 18.480 0.214 RESID 538 (A): H 7.799 7.799 8.610 -0.811 RESID 539 (A): N 120.412 120.412 120.043 0.369 RESID 539 (A): HA 3.883 3.883 3.905 -0.022 RESID 539 (A): C 175.516 175.516 179.981 -4.465 RESID 539 (A): CA 54.526 54.526 54.359 0.167 RESID 539 (A): CB 18.780 18.780 17.177 1.603 RESID 539 (A): H 8.208 8.208 7.920 0.288 RESID 540 (E): N 116.209 116.209 119.879 -3.670 RESID 540 (E): HA 3.933 3.933 4.013 -0.080 RESID 540 (E): C 176.525 176.525 177.526 -1.001 RESID 540 (E): CA 58.522 58.522 59.513 -0.991 RESID 540 (E): CB 28.907 28.907 29.511 -0.604 RESID 540 (E): H 8.162 8.162 8.638 -0.476 RESID 541 (G): N 107.297 107.297 103.441 3.856 RESID 541 (G): C 178.784 178.784 174.767 4.017 RESID 541 (G): CA 45.692 45.692 45.000 0.692 RESID 541 (G): H 8.033 8.033 8.433 -0.400 RESID 542 (I): N 121.066 121.066 116.059 5.007 RESID 542 (I): HA 3.765 3.765 4.068 -0.303 RESID 542 (I): C 176.804 176.804 175.810 0.994 RESID 542 (I): CA 63.871 63.871 61.654 2.217 RESID 542 (I): CB 38.075 38.075 37.570 0.505 RESID 542 (I): H 7.870 7.870 7.260 0.610 RESID 543 (Y): N 120.347 120.347 119.501 0.846 RESID 543 (Y): HA 4.144 4.144 4.480 -0.336 RESID 543 (Y): C 179.780 179.780 176.224 3.556 RESID 543 (Y): CA 60.629 60.629 59.061 1.568 RESID 543 (Y): CB 38.425 38.425 39.687 -1.262 RESID 543 (Y): H 8.066 8.066 8.362 -0.296 RESID 544 (A): N 119.787 119.787 121.393 -1.606 RESID 544 (A): HA 3.926 3.926 4.390 -0.464 RESID 544 (A): C 175.014 175.014 177.433 -2.419 RESID 544 (A): CA 54.262 54.262 53.092 1.170 RESID 544 (A): CB 18.991 18.991 19.796 -0.805 RESID 544 (A): H 7.910 7.910 7.675 0.235 RESID 545 (E): N 115.906 115.906 118.355 -2.449 RESID 545 (E): HA 4.056 4.056 4.351 -0.295 RESID 545 (E): C 176.541 176.541 177.810 -1.269 RESID 545 (E): CA 56.978 56.978 56.386 0.591 RESID 545 (E): CB 29.625 29.625 31.814 -2.189 RESID 545 (E): H 7.866 7.866 7.532 0.334 RESID 546 (G): N 107.293 107.293 109.295 -2.002 RESID 546 (G): C 180.358 180.358 174.386 5.972 RESID 546 (G): CA 45.645 45.645 46.790 -1.145 RESID 546 (G): H 8.019 8.019 8.122 -0.103 RESID 547 (L): N 121.469 121.469 115.106 6.363 RESID 547 (L): HA 4.147 4.147 4.500 -0.353 RESID 547 (L): C 176.730 176.730 176.566 0.164 RESID 547 (L): CA 55.851 55.851 56.444 -0.593 RESID 547 (L): CB 42.514 42.514 41.749 0.765 RESID 547 (L): H 7.892 7.892 7.674 0.218 RESID 548 (M): N 116.092 116.092 119.569 -3.477 RESID 548 (M): HA 4.218 4.218 4.496 -0.278 RESID 548 (M): C 177.832 177.832 177.719 0.113 RESID 548 (M): CA 55.861 55.861 56.612 -0.751 RESID 548 (M): CB 32.338 32.338 32.523 -0.185 RESID 548 (M): H 7.995 7.995 8.160 -0.165 RESID 549 (H): N 116.959 116.959 118.829 -1.870 RESID 549 (H): HA 4.577 4.577 4.574 0.003 RESID 549 (H): C 179.852 179.852 175.062 4.790 RESID 549 (H): CA 55.656 55.656 57.956 -2.300 RESID 549 (H): CB 28.847 28.847 29.444 -0.597 RESID 549 (H): H 8.074 8.074 8.401 -0.327 RESID 550 (N): N 118.599 118.599 114.967 3.632 RESID 550 (N): HA 4.611 4.611 4.570 0.041 RESID 550 (N): C 178.753 178.753 175.683 3.070 RESID 550 (N): CA 53.651 53.651 53.486 0.165 RESID 550 (N): CB 38.884 38.884 39.277 -0.393 RESID 550 (N): H 8.235 8.235 7.663 0.572 RESID 551 (Q): N 119.902 119.902 119.915 -0.013 RESID 551 (Q): HA 4.203 4.203 4.216 -0.013 RESID 551 (Q): C 178.390 178.390 175.808 2.582 RESID 551 (Q): CA 56.276 56.276 55.286 0.990 RESID 551 (Q): CB 28.931 28.931 26.207 2.724 RESID 551 (Q): H 8.359 8.359 7.512 0.847 RESID 552 (D): N 119.524 119.524 116.214 3.310 RESID 552 (D): HA 4.448 4.448 4.833 -0.385 RESID 552 (D): C 177.522 177.522 177.227 0.295 RESID 552 (D): CA 54.856 54.856 53.398 1.458 RESID 552 (D): CB 40.814 40.814 41.070 -0.256 RESID 552 (D): H 8.190 8.190 8.566 -0.376 RESID 553 (G): N 108.043 108.043 106.905 1.138 RESID 553 (G): C 179.757 179.757 175.177 4.580 RESID 553 (G): CA 45.626 45.626 45.358 0.269 RESID 553 (G): H 8.130 8.130 8.104 0.026 RESID 554 (L): N 121.485 121.485 121.355 0.130 RESID 554 (L): HA 4.168 4.168 4.071 0.097 RESID 554 (L): C 176.732 176.732 178.486 -1.754 RESID 554 (L): CA 56.145 56.145 57.709 -1.563 RESID 554 (L): CB 42.513 42.513 41.876 0.637 RESID 554 (L): H 8.081 8.081 7.532 0.549 RESID 555 (I): N 117.390 117.390 118.040 -0.650 RESID 555 (I): HA 3.954 3.954 4.063 -0.109 RESID 555 (I): C 178.242 178.242 176.337 1.905 RESID 555 (I): CA 61.929 61.929 59.008 2.921 RESID 555 (I): CB 38.317 38.317 34.519 3.798 RESID 555 (I): H 7.976 7.976 7.786 0.190 RESID 556 (C): N 119.495 119.495 122.437 -2.942 RESID 556 (C): HA 4.411 4.411 4.310 0.101 RESID 556 (C): C 178.872 178.872 176.535 2.337 RESID 556 (C): CA 56.233 56.233 60.444 -4.211 RESID 556 (C): CB 41.438 41.438 26.453 14.986 RESID 556 (C): H 8.214 8.214 8.586 -0.372 RESID 557 (G): N 108.419 108.419 109.032 -0.613 RESID 557 (G): C 180.393 180.393 175.360 5.033 RESID 557 (G): CA 45.701 45.701 46.278 -0.577 RESID 557 (G): H 8.141 8.141 8.636 -0.495 RESID 558 (L): N 120.318 120.318 118.367 1.951 RESID 558 (L): HA 4.237 4.237 4.193 0.044 RESID 558 (L): C 177.398 177.398 177.347 0.051 RESID 558 (L): CA 55.730 55.730 56.445 -0.715 RESID 558 (L): CB 42.585 42.585 41.807 0.778 RESID 558 (L): H 7.837 7.837 7.343 0.494 RESID 559 (R): N 119.828 119.828 115.781 4.047 RESID 559 (R): HA 4.245 4.245 3.989 0.256 RESID 559 (R): C 179.052 179.052 176.282 2.770 RESID 559 (R): CA 55.773 55.773 56.322 -0.549 RESID 559 (R): CB 31.191 31.191 28.554 2.637 RESID 559 (R): H 8.007 8.007 7.803 0.204 N HA C CA CB H RESID 509 (P): ----- -0.008 0.341 -0.931 -0.535 ----- RESID 510 (K): 7.103 -0.067 2.357 -0.608 0.357 -0.116 RESID 511 (C): -0.739 0.320 6.443 -4.778 16.358 -0.121 RESID 512 (N): 3.044 -0.085 ----- -0.409 -1.824 0.307 RESID 513 (P): ----- -0.345 1.859 -0.271 0.093 ----- RESID 514 (N): 1.106 -0.196 3.828 -0.195 -0.499 0.163 RESID 515 (L): -2.178 -0.373 1.690 1.278 1.963 0.276 RESID 516 (H): -1.453 0.117 4.425 -1.451 -1.001 0.578 RESID 517 (Y): 1.651 0.128 2.651 -0.802 0.859 0.443 RESID 518 (W): 2.672 -0.430 1.114 0.165 -1.728 -0.406 RESID 519 (T): 0.918 0.577 4.344 -3.796 2.519 -0.019 RESID 520 (T): -2.445 -0.140 3.272 -2.179 1.037 -0.749 RESID 521 (Q): -0.821 -0.066 1.434 -2.109 0.423 -0.455 RESID 522 (D): 3.113 -0.332 0.512 0.220 -0.004 0.284 RESID 523 (E): 1.038 -0.125 -0.203 -0.910 -0.168 0.331 RESID 524 (G): 2.940 ----- 6.383 1.042 ----- 0.535 RESID 525 (A): -0.422 -0.278 -0.629 -0.058 -1.222 0.177 RESID 526 (A): 0.091 -0.615 -0.120 0.876 -0.908 0.074 RESID 527 (I): 4.504 -0.481 0.559 1.504 0.325 0.273 RESID 528 (G): 0.489 ----- 4.669 -1.068 ----- -0.507 RESID 529 (L): 3.299 -0.521 -0.007 -0.258 0.167 0.526 RESID 530 (A): 1.500 -0.405 -0.412 2.241 -0.262 0.391 RESID 531 (W): -5.461 0.043 2.457 -2.632 -0.649 -0.740 RESID 532 (I): 9.311 -0.770 ----- 6.396 ----- -0.055 RESID 533 (P): ----- -0.086 ----- 0.816 1.398 ----- RESID 534 (Y): ----- -0.401 ----- 2.149 -0.430 0.001 RESID 535 (F): ----- -0.042 -0.728 -0.229 0.710 0.211 RESID 536 (G): 1.465 ----- ----- 1.792 ----- 0.118 RESID 537 (P): ----- -0.468 -1.695 2.477 -0.551 ----- RESID 538 (A): -2.011 0.168 -2.843 0.177 0.214 -0.811 RESID 539 (A): 0.369 -0.022 -4.465 0.167 1.603 0.288 RESID 540 (E): -3.670 -0.080 -1.001 -0.991 -0.604 -0.476 RESID 541 (G): 3.856 ----- 4.017 0.692 ----- -0.400 RESID 542 (I): 5.007 -0.303 0.994 2.217 0.505 0.610 RESID 543 (Y): 0.846 -0.336 3.556 1.568 -1.262 -0.296 RESID 544 (A): -1.606 -0.464 -2.419 1.170 -0.805 0.235 RESID 545 (E): -2.449 -0.295 -1.269 0.591 -2.189 0.334 RESID 546 (G): -2.002 ----- 5.972 -1.145 ----- -0.103 RESID 547 (L): 6.363 -0.353 0.164 -0.593 0.765 0.218 RESID 548 (M): -3.477 -0.278 0.113 -0.751 -0.185 -0.165 RESID 549 (H): -1.870 0.003 4.790 -2.300 -0.597 -0.327 RESID 550 (N): 3.632 0.041 3.070 0.165 -0.393 0.572 RESID 551 (Q): -0.013 -0.013 2.582 0.990 2.724 0.847 RESID 552 (D): 3.310 -0.385 0.295 1.458 -0.256 -0.376 RESID 553 (G): 1.138 ----- 4.580 0.269 ----- 0.026 RESID 554 (L): 0.130 0.097 -1.754 -1.563 0.637 0.549 RESID 555 (I): -0.650 -0.109 1.905 2.921 3.798 0.190 RESID 556 (C): -2.942 0.101 2.337 -4.211 14.986 -0.372 RESID 557 (G): -0.613 ----- 5.033 -0.577 ----- -0.495 RESID 558 (L): 1.951 0.044 0.051 -0.715 0.778 0.494 RESID 559 (R): 4.047 0.256 2.770 -0.549 2.637 0.204 DATA CS_STAT_INFO N RMS: 3.092 ppm Count: 46 Average Difference: -0.881 +/- 2.997 ppm DATA CS_STAT_INFO HA RMS: 0.306 ppm Count: 45 Average Difference: 0.158 +/- 0.266 ppm DATA CS_STAT_INFO C RMS: 2.978 ppm Count: 46 Average Difference: -1.587 +/- 2.548 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 52 Average Difference: 0.066 +/- 1.866 ppm DATA CS_STAT_INFO CB RMS: 3.566 ppm Count: 44 Average Difference: -0.881 +/- 3.495 ppm DATA CS_STAT_INFO HN RMS: 0.401 ppm Count: 48 Average Difference: -0.048 +/- 0.402 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.202 0.519 RESID 508 (Q): HA 4.607 4.607 4.661 -0.054 RESID 508 (Q): CA 53.627 53.627 54.413 -0.786 RESID 508 (Q): CB 28.849 28.849 29.175 -0.326 RESID 508 (Q): H 8.575 8.575 8.471 0.104 RESID 509 (P): HA 4.329 4.329 4.379 -0.050 RESID 509 (P): C 177.740 177.740 177.275 0.465 RESID 509 (P): CA 63.094 63.094 64.020 -0.926 RESID 509 (P): CB 32.083 32.083 32.358 -0.275 RESID 510 (K): N 121.228 121.228 114.049 7.179 RESID 510 (K): HA 4.233 4.233 4.329 -0.096 RESID 510 (K): C 177.951 177.951 175.485 2.466 RESID 510 (K): CA 55.910 55.910 56.420 -0.510 RESID 510 (K): CB 32.985 32.985 32.530 0.455 RESID 510 (K): H 8.330 8.330 8.299 0.031 RESID 511 (C): N 119.374 119.374 120.378 -1.004 RESID 511 (C): HA 4.562 4.562 4.257 0.305 RESID 511 (C): C 180.885 180.885 173.971 6.914 RESID 511 (C): CA 55.085 55.085 59.949 -4.864 RESID 511 (C): CB 41.809 41.809 25.719 16.090 RESID 511 (C): H 8.284 8.284 8.395 -0.111 RESID 512 (N): N 122.292 122.292 122.193 0.099 RESID 512 (N): HA 4.898 4.898 4.895 0.003 RESID 512 (N): CA 50.921 50.921 52.318 -1.397 RESID 512 (N): CB 39.105 39.105 40.771 -1.666 RESID 512 (N): H 8.614 8.614 8.383 0.231 RESID 513 (P): HA 4.294 4.294 4.959 -0.665 RESID 513 (P): C 177.920 177.920 176.312 1.608 RESID 513 (P): CA 63.373 63.373 63.264 0.109 RESID 513 (P): CB 31.880 31.880 31.315 0.565 RESID 514 (N): N 117.476 117.476 117.508 -0.032 RESID 514 (N): HA 4.557 4.557 4.732 -0.175 RESID 514 (N): C 179.369 179.369 175.732 3.637 RESID 514 (N): CA 53.454 53.454 53.815 -0.361 RESID 514 (N): CB 38.954 38.954 39.942 -0.988 RESID 514 (N): H 8.285 8.285 8.155 0.130 RESID 515 (L): N 121.054 121.054 119.782 1.272 RESID 515 (L): HA 4.154 4.154 4.715 -0.561 RESID 515 (L): C 177.719 177.719 176.264 1.455 RESID 515 (L): CA 55.268 55.268 53.996 1.272 RESID 515 (L): CB 42.079 42.079 39.993 2.086 RESID 515 (L): H 7.770 7.770 7.392 0.378 RESID 516 (H): N 117.461 117.461 119.241 -1.780 RESID 516 (H): HA 4.451 4.451 4.467 -0.016 RESID 516 (H): C 179.871 179.871 175.300 4.571 RESID 516 (H): CA 55.414 55.414 56.602 -1.188 RESID 516 (H): CB 28.867 28.867 29.560 -0.693 RESID 516 (H): H 8.126 8.126 7.289 0.837 RESID 517 (Y): N 120.302 120.302 117.347 2.955 RESID 517 (Y): HA 4.222 4.222 4.226 -0.004 RESID 517 (Y): C 178.883 178.883 176.205 2.678 RESID 517 (Y): CA 59.410 59.410 60.088 -0.678 RESID 517 (Y): CB 38.843 38.843 37.911 0.931 RESID 517 (Y): H 8.101 8.101 8.023 0.078 RESID 518 (W): N 118.660 118.660 115.665 2.995 RESID 518 (W): HA 4.569 4.569 5.104 -0.535 RESID 518 (W): C 178.468 178.468 176.912 1.556 RESID 518 (W): CA 57.501 57.501 57.126 0.375 RESID 518 (W): CB 29.619 29.619 32.566 -2.947 RESID 518 (W): H 7.665 7.665 7.628 0.037 RESID 519 (T): N 112.373 112.373 111.963 0.410 RESID 519 (T): HA 4.351 4.351 3.826 0.525 RESID 519 (T): C 179.594 179.594 175.180 4.414 RESID 519 (T): CA 61.654 61.654 65.681 -4.027 RESID 519 (T): CB 69.859 69.859 67.349 2.510 RESID 519 (T): H 7.894 7.894 7.990 -0.096 RESID 520 (T): N 114.438 114.438 117.553 -3.115 RESID 520 (T): HA 4.256 4.256 4.385 -0.129 RESID 520 (T): C 179.419 179.419 175.912 3.507 RESID 520 (T): CA 62.019 62.019 64.353 -2.334 RESID 520 (T): CB 69.709 69.709 68.879 0.830 RESID 520 (T): H 7.957 7.957 8.692 -0.735 RESID 521 (Q): N 121.453 121.453 120.859 0.594 RESID 521 (Q): HA 4.175 4.175 4.142 0.033 RESID 521 (Q): C 178.345 178.345 176.209 2.136 RESID 521 (Q): CA 56.302 56.302 59.076 -2.774 RESID 521 (Q): CB 29.118 29.118 28.837 0.281 RESID 521 (Q): H 8.224 8.224 8.600 -0.376 RESID 522 (D): N 120.227 120.227 117.964 2.263 RESID 522 (D): HA 4.461 4.461 4.738 -0.277 RESID 522 (D): C 177.838 177.838 177.323 0.515 RESID 522 (D): CA 54.741 54.741 55.380 -0.639 RESID 522 (D): CB 40.847 40.847 41.579 -0.732 RESID 522 (D): H 8.155 8.155 7.709 0.446 RESID 523 (E): N 120.511 120.511 119.164 1.347 RESID 523 (E): HA 4.102 4.102 4.090 0.012 RESID 523 (E): C 177.165 177.165 177.380 -0.215 RESID 523 (E): CA 57.161 57.161 58.111 -0.950 RESID 523 (E): CB 29.153 29.153 29.563 -0.410 RESID 523 (E): H 8.250 8.250 7.801 0.449 RESID 524 (G): N 108.395 108.395 105.466 2.929 RESID 524 (G): C 179.999 179.999 173.556 6.443 RESID 524 (G): CA 45.791 45.791 44.655 1.136 RESID 524 (G): H 8.308 8.308 7.813 0.495 RESID 525 (A): N 123.026 123.026 123.426 -0.400 RESID 525 (A): HA 4.139 4.139 4.626 -0.487 RESID 525 (A): C 176.642 176.642 177.430 -0.788 RESID 525 (A): CA 52.706 52.706 52.647 0.059 RESID 525 (A): CB 19.148 19.148 19.887 -0.739 RESID 525 (A): H 7.884 7.884 7.810 0.074 RESID 526 (A): N 121.593 121.593 121.813 -0.220 RESID 526 (A): HA 4.164 4.164 4.637 -0.473 RESID 526 (A): C 176.320 176.320 176.657 -0.337 RESID 526 (A): CA 52.788 52.788 52.199 0.589 RESID 526 (A): CB 19.055 19.055 19.848 -0.793 RESID 526 (A): H 8.027 8.027 7.871 0.156 RESID 527 (I): N 117.907 117.907 113.746 4.161 RESID 527 (I): HA 3.874 3.874 4.104 -0.230 RESID 527 (I): C 177.983 177.983 177.007 0.976 RESID 527 (I): CA 61.894 61.894 60.323 1.571 RESID 527 (I): CB 38.485 38.485 37.553 0.932 RESID 527 (I): H 7.913 7.913 7.624 0.289 RESID 528 (G): N 109.328 109.328 108.420 0.908 RESID 528 (G): C 180.040 180.040 174.725 5.315 RESID 528 (G): CA 45.877 45.877 46.024 -0.147 RESID 528 (G): H 8.045 8.045 8.248 -0.203 RESID 529 (L): N 119.297 119.297 114.584 4.713 RESID 529 (L): HA 4.076 4.076 4.594 -0.518 RESID 529 (L): C 177.413 177.413 177.169 0.244 RESID 529 (L): CA 55.759 55.759 56.228 -0.469 RESID 529 (L): CB 42.321 42.321 42.084 0.237 RESID 529 (L): H 8.083 8.083 7.209 0.874 RESID 530 (A): N 120.355 120.355 119.809 0.546 RESID 530 (A): HA 4.035 4.035 4.646 -0.611 RESID 530 (A): C 177.142 177.142 178.948 -1.806 RESID 530 (A): CA 53.814 53.814 52.034 1.780 RESID 530 (A): CB 18.780 18.780 19.676 -0.896 RESID 530 (A): H 8.015 8.015 7.474 0.541 RESID 531 (W): N 114.575 114.575 121.162 -6.587 RESID 531 (W): HA 4.589 4.589 4.867 -0.278 RESID 531 (W): C 177.968 177.968 174.738 3.230 RESID 531 (W): CA 56.378 56.378 55.265 1.113 RESID 531 (W): CB 29.409 29.409 27.204 2.205 RESID 531 (W): H 7.398 7.398 8.493 -1.095 RESID 532 (I): N 121.501 121.501 115.432 6.069 RESID 532 (I): HA 3.768 3.768 4.422 -0.654 RESID 532 (I): CA 63.813 63.813 57.935 5.878 RESID 532 (I): H 7.197 7.197 7.769 -0.572 RESID 533 (P): HA 4.169 4.169 4.340 -0.171 RESID 533 (P): CA 64.431 64.431 63.863 0.568 RESID 533 (P): CB 32.238 32.238 30.695 1.543 RESID 534 (Y): HA 4.086 4.086 4.416 -0.330 RESID 534 (Y): CA 60.819 60.819 60.149 0.670 RESID 534 (Y): CB 38.437 38.437 39.189 -0.752 RESID 534 (Y): H 8.066 8.066 8.061 0.005 RESID 535 (F): HA 4.316 4.316 4.348 -0.032 RESID 535 (F): C 175.669 175.669 176.577 -0.908 RESID 535 (F): CA 58.885 58.885 60.133 -1.248 RESID 535 (F): CB 40.304 40.304 39.321 0.983 RESID 535 (F): H 8.123 8.123 8.578 -0.455 RESID 536 (G): N 107.103 107.103 105.541 1.562 RESID 536 (G): CA 46.510 46.510 44.768 1.742 RESID 536 (G): H 8.031 8.031 7.914 0.117 RESID 537 (P): HA 4.210 4.210 4.500 -0.290 RESID 537 (P): C 175.183 175.183 176.762 -1.579 RESID 537 (P): CA 64.563 64.563 62.414 2.149 RESID 537 (P): CB 31.618 31.618 31.962 -0.344 RESID 538 (A): N 120.228 120.228 121.735 -1.507 RESID 538 (A): HA 4.095 4.095 4.015 0.080 RESID 538 (A): C 175.268 175.268 179.334 -4.066 RESID 538 (A): CA 54.373 54.373 54.588 -0.215 RESID 538 (A): CB 18.694 18.694 18.373 0.321 RESID 538 (A): H 7.799 7.799 8.157 -0.358 RESID 539 (A): N 120.412 120.412 118.754 1.658 RESID 539 (A): HA 3.883 3.883 3.887 -0.004 RESID 539 (A): C 175.516 175.516 179.631 -4.115 RESID 539 (A): CA 54.526 54.526 54.416 0.110 RESID 539 (A): CB 18.780 18.780 16.826 1.954 RESID 539 (A): H 8.208 8.208 8.261 -0.053 RESID 540 (E): N 116.209 116.209 119.518 -3.309 RESID 540 (E): HA 3.933 3.933 4.178 -0.245 RESID 540 (E): C 176.525 176.525 177.373 -0.848 RESID 540 (E): CA 58.522 58.522 59.193 -0.671 RESID 540 (E): CB 28.907 28.907 29.563 -0.656 RESID 540 (E): H 8.162 8.162 8.745 -0.583 RESID 541 (G): N 107.297 107.297 103.662 3.635 RESID 541 (G): C 178.784 178.784 175.245 3.539 RESID 541 (G): CA 45.692 45.692 45.039 0.653 RESID 541 (G): H 8.033 8.033 8.301 -0.268 RESID 542 (I): N 121.066 121.066 117.827 3.239 RESID 542 (I): HA 3.765 3.765 3.868 -0.103 RESID 542 (I): C 176.804 176.804 176.341 0.463 RESID 542 (I): CA 63.871 63.871 63.035 0.836 RESID 542 (I): CB 38.075 38.075 37.548 0.527 RESID 542 (I): H 7.870 7.870 7.308 0.562 RESID 543 (Y): N 120.347 120.347 118.739 1.608 RESID 543 (Y): HA 4.144 4.144 4.517 -0.373 RESID 543 (Y): C 179.780 179.780 176.393 3.387 RESID 543 (Y): CA 60.629 60.629 58.442 2.187 RESID 543 (Y): CB 38.425 38.425 39.045 -0.620 RESID 543 (Y): H 8.066 8.066 8.175 -0.109 RESID 544 (A): N 119.787 119.787 121.827 -2.040 RESID 544 (A): HA 3.926 3.926 4.361 -0.435 RESID 544 (A): C 175.014 175.014 177.633 -2.619 RESID 544 (A): CA 54.262 54.262 53.265 0.997 RESID 544 (A): CB 18.991 18.991 19.781 -0.790 RESID 544 (A): H 7.910 7.910 7.687 0.223 RESID 545 (E): N 115.906 115.906 118.220 -2.314 RESID 545 (E): HA 4.056 4.056 4.437 -0.381 RESID 545 (E): C 176.541 176.541 178.012 -1.471 RESID 545 (E): CA 56.978 56.978 56.289 0.689 RESID 545 (E): CB 29.625 29.625 32.209 -2.584 RESID 545 (E): H 7.866 7.866 8.149 -0.283 RESID 546 (G): N 107.293 107.293 109.174 -1.881 RESID 546 (G): C 180.358 180.358 174.258 6.100 RESID 546 (G): CA 45.645 45.645 46.975 -1.330 RESID 546 (G): H 8.019 8.019 8.129 -0.110 RESID 547 (L): N 121.469 121.469 113.959 7.510 RESID 547 (L): HA 4.147 4.147 4.557 -0.410 RESID 547 (L): C 176.730 176.730 176.340 0.390 RESID 547 (L): CA 55.851 55.851 56.115 -0.264 RESID 547 (L): CB 42.514 42.514 41.921 0.593 RESID 547 (L): H 7.892 7.892 7.796 0.096 RESID 548 (M): N 116.092 116.092 119.454 -3.362 RESID 548 (M): HA 4.218 4.218 4.541 -0.323 RESID 548 (M): C 177.832 177.832 177.100 0.732 RESID 548 (M): CA 55.861 55.861 55.499 0.362 RESID 548 (M): CB 32.338 32.338 32.787 -0.449 RESID 548 (M): H 7.995 7.995 8.278 -0.283 RESID 549 (H): N 116.959 116.959 118.755 -1.796 RESID 549 (H): HA 4.577 4.577 4.633 -0.056 RESID 549 (H): C 179.852 179.852 175.252 4.600 RESID 549 (H): CA 55.656 55.656 58.357 -2.701 RESID 549 (H): CB 28.847 28.847 29.522 -0.675 RESID 549 (H): H 8.074 8.074 8.556 -0.482 RESID 550 (N): N 118.599 118.599 116.190 2.409 RESID 550 (N): HA 4.611 4.611 4.580 0.031 RESID 550 (N): C 178.753 178.753 174.946 3.807 RESID 550 (N): CA 53.651 53.651 54.408 -0.757 RESID 550 (N): CB 38.884 38.884 39.679 -0.795 RESID 550 (N): H 8.235 8.235 7.910 0.325 RESID 551 (Q): N 119.902 119.902 119.637 0.265 RESID 551 (Q): HA 4.203 4.203 4.179 0.024 RESID 551 (Q): C 178.390 178.390 175.351 3.039 RESID 551 (Q): CA 56.276 56.276 55.836 0.441 RESID 551 (Q): CB 28.931 28.931 26.389 2.542 RESID 551 (Q): H 8.359 8.359 7.736 0.623 RESID 552 (D): N 119.524 119.524 116.936 2.588 RESID 552 (D): HA 4.448 4.448 4.924 -0.476 RESID 552 (D): C 177.522 177.522 177.480 0.042 RESID 552 (D): CA 54.856 54.856 52.530 2.326 RESID 552 (D): CB 40.814 40.814 40.768 0.046 RESID 552 (D): H 8.190 8.190 8.839 -0.649 RESID 553 (G): N 108.043 108.043 107.013 1.030 RESID 553 (G): C 179.757 179.757 175.380 4.377 RESID 553 (G): CA 45.626 45.626 45.402 0.224 RESID 553 (G): H 8.130 8.130 8.146 -0.016 RESID 554 (L): N 121.485 121.485 122.061 -0.576 RESID 554 (L): HA 4.168 4.168 4.079 0.089 RESID 554 (L): C 176.732 176.732 178.355 -1.623 RESID 554 (L): CA 56.145 56.145 57.771 -1.626 RESID 554 (L): CB 42.513 42.513 42.006 0.507 RESID 554 (L): H 8.081 8.081 7.494 0.587 RESID 555 (I): N 117.390 117.390 118.003 -0.613 RESID 555 (I): HA 3.954 3.954 4.128 -0.174 RESID 555 (I): C 178.242 178.242 175.912 2.330 RESID 555 (I): CA 61.929 61.929 58.682 3.247 RESID 555 (I): CB 38.317 38.317 34.607 3.710 RESID 555 (I): H 7.976 7.976 7.833 0.143 RESID 556 (C): N 119.495 119.495 121.746 -2.251 RESID 556 (C): HA 4.411 4.411 4.473 -0.062 RESID 556 (C): C 178.872 178.872 176.755 2.117 RESID 556 (C): CA 56.233 56.233 60.386 -4.153 RESID 556 (C): CB 41.438 41.438 26.503 14.935 RESID 556 (C): H 8.214 8.214 8.077 0.137 RESID 557 (G): N 108.419 108.419 108.721 -0.302 RESID 557 (G): C 180.393 180.393 175.592 4.801 RESID 557 (G): CA 45.701 45.701 46.310 -0.609 RESID 557 (G): H 8.141 8.141 8.737 -0.596 RESID 558 (L): N 120.318 120.318 118.143 2.175 RESID 558 (L): HA 4.237 4.237 4.324 -0.087 RESID 558 (L): C 177.398 177.398 176.469 0.929 RESID 558 (L): CA 55.730 55.730 54.730 1.000 RESID 558 (L): CB 42.585 42.585 39.882 2.703 RESID 558 (L): H 7.837 7.837 7.276 0.561 RESID 559 (R): N 119.828 119.828 120.085 -0.257 RESID 559 (R): HA 4.245 4.245 4.147 0.098 RESID 559 (R): C 179.052 179.052 176.509 2.543 RESID 559 (R): CA 55.773 55.773 56.345 -0.572 RESID 559 (R): CB 31.191 31.191 29.925 1.266 RESID 559 (R): H 8.007 8.007 7.506 0.501 N HA C CA CB H RESID 509 (P): ----- -0.050 0.465 -0.926 -0.275 ----- RESID 510 (K): 7.179 -0.096 2.466 -0.510 0.455 0.031 RESID 511 (C): -1.004 0.305 6.914 -4.864 16.090 -0.111 RESID 512 (N): 0.099 0.003 ----- -1.397 -1.666 0.231 RESID 513 (P): ----- -0.665 1.608 0.109 0.565 ----- RESID 514 (N): -0.032 -0.175 3.637 -0.361 -0.988 0.130 RESID 515 (L): 1.272 -0.561 1.455 1.272 2.086 0.378 RESID 516 (H): -1.780 -0.016 4.571 -1.188 -0.693 0.837 RESID 517 (Y): 2.955 -0.004 2.678 -0.678 0.931 0.078 RESID 518 (W): 2.995 -0.535 1.556 0.375 -2.947 0.037 RESID 519 (T): 0.410 0.525 4.414 -4.027 2.510 -0.096 RESID 520 (T): -3.115 -0.129 3.507 -2.334 0.830 -0.735 RESID 521 (Q): 0.594 0.033 2.136 -2.774 0.281 -0.376 RESID 522 (D): 2.263 -0.277 0.515 -0.639 -0.732 0.446 RESID 523 (E): 1.347 0.012 -0.215 -0.950 -0.410 0.449 RESID 524 (G): 2.929 ----- 6.443 1.136 ----- 0.495 RESID 525 (A): -0.400 -0.487 -0.788 0.059 -0.739 0.074 RESID 526 (A): -0.220 -0.473 -0.337 0.589 -0.793 0.156 RESID 527 (I): 4.161 -0.230 0.976 1.571 0.932 0.289 RESID 528 (G): 0.908 ----- 5.315 -0.147 ----- -0.203 RESID 529 (L): 4.713 -0.518 0.244 -0.469 0.237 0.874 RESID 530 (A): 0.546 -0.611 -1.806 1.780 -0.896 0.541 RESID 531 (W): -6.587 -0.278 3.230 1.113 2.205 -1.095 RESID 532 (I): 6.069 -0.654 ----- 5.878 ----- -0.572 RESID 533 (P): ----- -0.171 ----- 0.568 1.543 ----- RESID 534 (Y): ----- -0.330 ----- 0.670 -0.752 0.005 RESID 535 (F): ----- -0.032 -0.908 -1.248 0.983 -0.455 RESID 536 (G): 1.562 ----- ----- 1.742 ----- 0.117 RESID 537 (P): ----- -0.290 -1.579 2.149 -0.344 ----- RESID 538 (A): -1.507 0.080 -4.066 -0.215 0.321 -0.358 RESID 539 (A): 1.658 -0.004 -4.115 0.110 1.954 -0.053 RESID 540 (E): -3.309 -0.245 -0.848 -0.671 -0.656 -0.583 RESID 541 (G): 3.635 ----- 3.539 0.653 ----- -0.268 RESID 542 (I): 3.239 -0.103 0.463 0.836 0.527 0.562 RESID 543 (Y): 1.608 -0.373 3.387 2.187 -0.620 -0.109 RESID 544 (A): -2.040 -0.435 -2.619 0.997 -0.790 0.223 RESID 545 (E): -2.314 -0.381 -1.471 0.689 -2.584 -0.283 RESID 546 (G): -1.881 ----- 6.100 -1.330 ----- -0.110 RESID 547 (L): 7.510 -0.410 0.390 -0.264 0.593 0.096 RESID 548 (M): -3.362 -0.323 0.732 0.362 -0.449 -0.283 RESID 549 (H): -1.796 -0.056 4.600 -2.701 -0.675 -0.482 RESID 550 (N): 2.409 0.031 3.807 -0.757 -0.795 0.325 RESID 551 (Q): 0.265 0.024 3.039 0.441 2.542 0.623 RESID 552 (D): 2.588 -0.476 0.042 2.326 0.046 -0.649 RESID 553 (G): 1.030 ----- 4.377 0.224 ----- -0.016 RESID 554 (L): -0.576 0.089 -1.623 -1.626 0.507 0.587 RESID 555 (I): -0.613 -0.174 2.330 3.247 3.710 0.143 RESID 556 (C): -2.251 -0.062 2.117 -4.153 14.935 0.137 RESID 557 (G): -0.302 ----- 4.801 -0.609 ----- -0.596 RESID 558 (L): 2.175 -0.087 0.929 1.000 2.703 0.561 RESID 559 (R): -0.257 0.098 2.543 -0.572 1.266 0.501 DATA CS_STAT_INFO N RMS: 2.856 ppm Count: 46 Average Difference: -0.724 +/- 2.793 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 45 Average Difference: 0.190 +/- 0.258 ppm DATA CS_STAT_INFO C RMS: 3.093 ppm Count: 46 Average Difference: -1.629 +/- 2.658 ppm DATA CS_STAT_INFO CA RMS: 1.811 ppm Count: 52 Average Difference: 0.079 +/- 1.827 ppm DATA CS_STAT_INFO CB RMS: 3.579 ppm Count: 44 Average Difference: -0.923 +/- 3.498 ppm DATA CS_STAT_INFO HN RMS: 0.428 ppm Count: 48 Average Difference: -0.033 +/- 0.431 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 122.142 -1.421 RESID 508 (Q): HA 4.607 4.607 4.684 -0.077 RESID 508 (Q): CA 53.627 53.627 54.002 -0.375 RESID 508 (Q): CB 28.849 28.849 29.363 -0.514 RESID 508 (Q): H 8.575 8.575 8.443 0.132 RESID 509 (P): HA 4.329 4.329 4.462 -0.133 RESID 509 (P): C 177.740 177.740 176.475 1.265 RESID 509 (P): CA 63.094 63.094 63.916 -0.822 RESID 509 (P): CB 32.083 32.083 32.227 -0.144 RESID 510 (K): N 121.228 121.228 115.114 6.114 RESID 510 (K): HA 4.233 4.233 4.016 0.217 RESID 510 (K): C 177.951 177.951 175.571 2.380 RESID 510 (K): CA 55.910 55.910 56.576 -0.666 RESID 510 (K): CB 32.985 32.985 30.953 2.032 RESID 510 (K): H 8.330 8.330 8.090 0.240 RESID 511 (C): N 119.374 119.374 118.737 0.637 RESID 511 (C): HA 4.562 4.562 4.300 0.262 RESID 511 (C): C 180.885 180.885 173.970 6.915 RESID 511 (C): CA 55.085 55.085 59.773 -4.688 RESID 511 (C): CB 41.809 41.809 26.247 15.562 RESID 511 (C): H 8.284 8.284 8.390 -0.106 RESID 512 (N): N 122.292 122.292 121.296 0.996 RESID 512 (N): HA 4.898 4.898 4.909 -0.011 RESID 512 (N): CA 50.921 50.921 51.017 -0.096 RESID 512 (N): CB 39.105 39.105 39.510 -0.405 RESID 512 (N): H 8.614 8.614 8.218 0.396 RESID 513 (P): HA 4.294 4.294 4.440 -0.146 RESID 513 (P): C 177.920 177.920 177.087 0.833 RESID 513 (P): CA 63.373 63.373 64.097 -0.724 RESID 513 (P): CB 31.880 31.880 31.886 -0.006 RESID 514 (N): N 117.476 117.476 115.484 1.992 RESID 514 (N): HA 4.557 4.557 4.574 -0.017 RESID 514 (N): C 179.369 179.369 175.578 3.791 RESID 514 (N): CA 53.454 53.454 54.468 -1.014 RESID 514 (N): CB 38.954 38.954 38.717 0.237 RESID 514 (N): H 8.285 8.285 8.339 -0.054 RESID 515 (L): N 121.054 121.054 122.069 -1.015 RESID 515 (L): HA 4.154 4.154 4.180 -0.026 RESID 515 (L): C 177.719 177.719 176.262 1.457 RESID 515 (L): CA 55.268 55.268 54.812 0.456 RESID 515 (L): CB 42.079 42.079 39.978 2.100 RESID 515 (L): H 7.770 7.770 7.636 0.134 RESID 516 (H): N 117.461 117.461 120.507 -3.046 RESID 516 (H): HA 4.451 4.451 4.493 -0.042 RESID 516 (H): C 179.871 179.871 175.483 4.388 RESID 516 (H): CA 55.414 55.414 58.028 -2.614 RESID 516 (H): CB 28.867 28.867 30.166 -1.299 RESID 516 (H): H 8.126 8.126 8.173 -0.047 RESID 517 (Y): N 120.302 120.302 119.175 1.127 RESID 517 (Y): HA 4.222 4.222 4.329 -0.107 RESID 517 (Y): C 178.883 178.883 176.300 2.583 RESID 517 (Y): CA 59.410 59.410 59.714 -0.304 RESID 517 (Y): CB 38.843 38.843 37.779 1.065 RESID 517 (Y): H 8.101 8.101 7.793 0.308 RESID 518 (W): N 118.660 118.660 117.898 0.762 RESID 518 (W): HA 4.569 4.569 4.900 -0.331 RESID 518 (W): C 178.468 178.468 177.263 1.205 RESID 518 (W): CA 57.501 57.501 58.218 -0.717 RESID 518 (W): CB 29.619 29.619 30.119 -0.500 RESID 518 (W): H 7.665 7.665 8.206 -0.541 RESID 519 (T): N 112.373 112.373 110.381 1.992 RESID 519 (T): HA 4.351 4.351 3.755 0.596 RESID 519 (T): C 179.594 179.594 175.354 4.240 RESID 519 (T): CA 61.654 61.654 64.493 -2.839 RESID 519 (T): CB 69.859 69.859 67.425 2.434 RESID 519 (T): H 7.894 7.894 8.090 -0.196 RESID 520 (T): N 114.438 114.438 116.004 -1.566 RESID 520 (T): HA 4.256 4.256 4.381 -0.125 RESID 520 (T): C 179.419 179.419 175.541 3.878 RESID 520 (T): CA 62.019 62.019 64.463 -2.443 RESID 520 (T): CB 69.709 69.709 69.121 0.588 RESID 520 (T): H 7.957 7.957 8.601 -0.644 RESID 521 (Q): N 121.453 121.453 121.101 0.352 RESID 521 (Q): HA 4.175 4.175 4.157 0.018 RESID 521 (Q): C 178.345 178.345 176.193 2.152 RESID 521 (Q): CA 56.302 56.302 58.996 -2.694 RESID 521 (Q): CB 29.118 29.118 28.950 0.168 RESID 521 (Q): H 8.224 8.224 8.637 -0.413 RESID 522 (D): N 120.227 120.227 117.887 2.340 RESID 522 (D): HA 4.461 4.461 4.767 -0.306 RESID 522 (D): C 177.838 177.838 177.420 0.418 RESID 522 (D): CA 54.741 54.741 54.803 -0.062 RESID 522 (D): CB 40.847 40.847 40.859 -0.012 RESID 522 (D): H 8.155 8.155 7.780 0.375 RESID 523 (E): N 120.511 120.511 119.811 0.700 RESID 523 (E): HA 4.102 4.102 4.060 0.042 RESID 523 (E): C 177.165 177.165 176.981 0.184 RESID 523 (E): CA 57.161 57.161 58.460 -1.299 RESID 523 (E): CB 29.153 29.153 29.534 -0.381 RESID 523 (E): H 8.250 8.250 7.916 0.334 RESID 524 (G): N 108.395 108.395 106.334 2.061 RESID 524 (G): C 179.999 179.999 173.536 6.463 RESID 524 (G): CA 45.791 45.791 44.644 1.147 RESID 524 (G): H 8.308 8.308 7.850 0.458 RESID 525 (A): N 123.026 123.026 123.407 -0.381 RESID 525 (A): HA 4.139 4.139 4.656 -0.517 RESID 525 (A): C 176.642 176.642 177.470 -0.828 RESID 525 (A): CA 52.706 52.706 52.659 0.047 RESID 525 (A): CB 19.148 19.148 19.945 -0.797 RESID 525 (A): H 7.884 7.884 7.865 0.019 RESID 526 (A): N 121.593 121.593 121.835 -0.242 RESID 526 (A): HA 4.164 4.164 4.747 -0.583 RESID 526 (A): C 176.320 176.320 177.541 -1.221 RESID 526 (A): CA 52.788 52.788 52.311 0.477 RESID 526 (A): CB 19.055 19.055 19.832 -0.777 RESID 526 (A): H 8.027 8.027 7.848 0.179 RESID 527 (I): N 117.907 117.907 114.454 3.453 RESID 527 (I): HA 3.874 3.874 4.236 -0.362 RESID 527 (I): C 177.983 177.983 177.021 0.962 RESID 527 (I): CA 61.894 61.894 60.656 1.238 RESID 527 (I): CB 38.485 38.485 37.697 0.788 RESID 527 (I): H 7.913 7.913 7.815 0.098 RESID 528 (G): N 109.328 109.328 108.848 0.480 RESID 528 (G): C 180.040 180.040 175.330 4.710 RESID 528 (G): CA 45.877 45.877 46.924 -1.047 RESID 528 (G): H 8.045 8.045 8.611 -0.566 RESID 529 (L): N 119.297 119.297 116.010 3.287 RESID 529 (L): HA 4.076 4.076 4.748 -0.672 RESID 529 (L): C 177.413 177.413 177.342 0.071 RESID 529 (L): CA 55.759 55.759 55.540 0.219 RESID 529 (L): CB 42.321 42.321 42.369 -0.048 RESID 529 (L): H 8.083 8.083 7.447 0.636 RESID 530 (A): N 120.355 120.355 119.568 0.787 RESID 530 (A): HA 4.035 4.035 4.507 -0.472 RESID 530 (A): C 177.142 177.142 178.573 -1.431 RESID 530 (A): CA 53.814 53.814 51.597 2.217 RESID 530 (A): CB 18.780 18.780 19.798 -1.018 RESID 530 (A): H 8.015 8.015 7.531 0.484 RESID 531 (W): N 114.575 114.575 123.481 -8.906 RESID 531 (W): HA 4.589 4.589 4.582 0.007 RESID 531 (W): C 177.968 177.968 174.977 2.991 RESID 531 (W): CA 56.378 56.378 58.534 -2.156 RESID 531 (W): CB 29.409 29.409 28.841 0.568 RESID 531 (W): H 7.398 7.398 8.251 -0.853 RESID 532 (I): N 121.501 121.501 113.027 8.474 RESID 532 (I): HA 3.768 3.768 4.469 -0.701 RESID 532 (I): CA 63.813 63.813 57.793 6.020 RESID 532 (I): H 7.197 7.197 7.753 -0.556 RESID 533 (P): HA 4.169 4.169 4.362 -0.193 RESID 533 (P): CA 64.431 64.431 63.501 0.930 RESID 533 (P): CB 32.238 32.238 30.669 1.569 RESID 534 (Y): HA 4.086 4.086 4.433 -0.347 RESID 534 (Y): CA 60.819 60.819 59.437 1.382 RESID 534 (Y): CB 38.437 38.437 39.060 -0.624 RESID 534 (Y): H 8.066 8.066 8.056 0.010 RESID 535 (F): HA 4.316 4.316 4.293 0.023 RESID 535 (F): C 175.669 175.669 176.262 -0.593 RESID 535 (F): CA 58.885 58.885 59.571 -0.686 RESID 535 (F): CB 40.304 40.304 39.650 0.654 RESID 535 (F): H 8.123 8.123 8.359 -0.236 RESID 536 (G): N 107.103 107.103 106.062 1.041 RESID 536 (G): CA 46.510 46.510 44.822 1.688 RESID 536 (G): H 8.031 8.031 7.925 0.106 RESID 537 (P): HA 4.210 4.210 4.544 -0.334 RESID 537 (P): C 175.183 175.183 176.402 -1.219 RESID 537 (P): CA 64.563 64.563 62.668 1.895 RESID 537 (P): CB 31.618 31.618 31.857 -0.239 RESID 538 (A): N 120.228 120.228 120.625 -0.397 RESID 538 (A): HA 4.095 4.095 4.077 0.018 RESID 538 (A): C 175.268 175.268 178.295 -3.027 RESID 538 (A): CA 54.373 54.373 54.123 0.250 RESID 538 (A): CB 18.694 18.694 19.003 -0.309 RESID 538 (A): H 7.799 7.799 8.476 -0.677 RESID 539 (A): N 120.412 120.412 120.558 -0.146 RESID 539 (A): HA 3.883 3.883 4.035 -0.152 RESID 539 (A): C 175.516 175.516 179.970 -4.454 RESID 539 (A): CA 54.526 54.526 54.373 0.153 RESID 539 (A): CB 18.780 18.780 17.280 1.500 RESID 539 (A): H 8.208 8.208 8.068 0.140 RESID 540 (E): N 116.209 116.209 119.949 -3.740 RESID 540 (E): HA 3.933 3.933 4.093 -0.160 RESID 540 (E): C 176.525 176.525 177.386 -0.861 RESID 540 (E): CA 58.522 58.522 59.011 -0.489 RESID 540 (E): CB 28.907 28.907 29.502 -0.595 RESID 540 (E): H 8.162 8.162 8.601 -0.439 RESID 541 (G): N 107.297 107.297 104.394 2.903 RESID 541 (G): C 178.784 178.784 174.469 4.315 RESID 541 (G): CA 45.692 45.692 45.032 0.660 RESID 541 (G): H 8.033 8.033 8.360 -0.327 RESID 542 (I): N 121.066 121.066 117.194 3.872 RESID 542 (I): HA 3.765 3.765 3.724 0.041 RESID 542 (I): C 176.804 176.804 176.017 0.787 RESID 542 (I): CA 63.871 63.871 62.237 1.634 RESID 542 (I): CB 38.075 38.075 37.427 0.648 RESID 542 (I): H 7.870 7.870 7.312 0.558 RESID 543 (Y): N 120.347 120.347 119.326 1.021 RESID 543 (Y): HA 4.144 4.144 4.552 -0.408 RESID 543 (Y): C 179.780 179.780 175.999 3.781 RESID 543 (Y): CA 60.629 60.629 58.918 1.711 RESID 543 (Y): CB 38.425 38.425 40.080 -1.655 RESID 543 (Y): H 8.066 8.066 8.056 0.010 RESID 544 (A): N 119.787 119.787 121.880 -2.093 RESID 544 (A): HA 3.926 3.926 4.452 -0.526 RESID 544 (A): C 175.014 175.014 177.488 -2.474 RESID 544 (A): CA 54.262 54.262 53.322 0.940 RESID 544 (A): CB 18.991 18.991 19.702 -0.711 RESID 544 (A): H 7.910 7.910 7.923 -0.013 RESID 545 (E): N 115.906 115.906 118.407 -2.501 RESID 545 (E): HA 4.056 4.056 4.441 -0.385 RESID 545 (E): C 176.541 176.541 177.932 -1.391 RESID 545 (E): CA 56.978 56.978 56.103 0.875 RESID 545 (E): CB 29.625 29.625 31.979 -2.354 RESID 545 (E): H 7.866 7.866 7.707 0.159 RESID 546 (G): N 107.293 107.293 109.252 -1.959 RESID 546 (G): C 180.358 180.358 174.267 6.091 RESID 546 (G): CA 45.645 45.645 46.918 -1.273 RESID 546 (G): H 8.019 8.019 8.072 -0.053 RESID 547 (L): N 121.469 121.469 113.938 7.531 RESID 547 (L): HA 4.147 4.147 4.507 -0.360 RESID 547 (L): C 176.730 176.730 176.369 0.361 RESID 547 (L): CA 55.851 55.851 56.216 -0.365 RESID 547 (L): CB 42.514 42.514 41.828 0.686 RESID 547 (L): H 7.892 7.892 7.811 0.081 RESID 548 (M): N 116.092 116.092 119.693 -3.601 RESID 548 (M): HA 4.218 4.218 4.533 -0.315 RESID 548 (M): C 177.832 177.832 177.720 0.112 RESID 548 (M): CA 55.861 55.861 55.973 -0.112 RESID 548 (M): CB 32.338 32.338 32.631 -0.293 RESID 548 (M): H 7.995 7.995 8.154 -0.159 RESID 549 (H): N 116.959 116.959 118.466 -1.507 RESID 549 (H): HA 4.577 4.577 4.582 -0.005 RESID 549 (H): C 179.852 179.852 175.198 4.654 RESID 549 (H): CA 55.656 55.656 57.742 -2.086 RESID 549 (H): CB 28.847 28.847 29.090 -0.242 RESID 549 (H): H 8.074 8.074 8.493 -0.419 RESID 550 (N): N 118.599 118.599 115.004 3.595 RESID 550 (N): HA 4.611 4.611 4.624 -0.013 RESID 550 (N): C 178.753 178.753 175.295 3.458 RESID 550 (N): CA 53.651 53.651 53.959 -0.308 RESID 550 (N): CB 38.884 38.884 39.610 -0.726 RESID 550 (N): H 8.235 8.235 7.739 0.496 RESID 551 (Q): N 119.902 119.902 120.079 -0.177 RESID 551 (Q): HA 4.203 4.203 4.214 -0.011 RESID 551 (Q): C 178.390 178.390 175.532 2.858 RESID 551 (Q): CA 56.276 56.276 55.285 0.992 RESID 551 (Q): CB 28.931 28.931 26.098 2.833 RESID 551 (Q): H 8.359 8.359 7.491 0.868 RESID 552 (D): N 119.524 119.524 119.675 -0.151 RESID 552 (D): HA 4.448 4.448 4.813 -0.365 RESID 552 (D): C 177.522 177.522 176.160 1.362 RESID 552 (D): CA 54.856 54.856 54.574 0.282 RESID 552 (D): CB 40.814 40.814 40.936 -0.122 RESID 552 (D): H 8.190 8.190 8.310 -0.120 RESID 553 (G): N 108.043 108.043 106.154 1.889 RESID 553 (G): C 179.757 179.757 174.891 4.866 RESID 553 (G): CA 45.626 45.626 45.333 0.293 RESID 553 (G): H 8.130 8.130 8.060 0.070 RESID 554 (L): N 121.485 121.485 121.237 0.248 RESID 554 (L): HA 4.168 4.168 4.038 0.130 RESID 554 (L): C 176.732 176.732 178.296 -1.564 RESID 554 (L): CA 56.145 56.145 57.904 -1.759 RESID 554 (L): CB 42.513 42.513 41.790 0.723 RESID 554 (L): H 8.081 8.081 7.901 0.180 RESID 555 (I): N 117.390 117.390 118.409 -1.019 RESID 555 (I): HA 3.954 3.954 4.054 -0.100 RESID 555 (I): C 178.242 178.242 176.453 1.789 RESID 555 (I): CA 61.929 61.929 58.985 2.944 RESID 555 (I): CB 38.317 38.317 34.441 3.876 RESID 555 (I): H 7.976 7.976 7.891 0.085 RESID 556 (C): N 119.495 119.495 122.847 -3.352 RESID 556 (C): HA 4.411 4.411 4.290 0.121 RESID 556 (C): C 178.872 178.872 176.925 1.947 RESID 556 (C): CA 56.233 56.233 61.699 -5.466 RESID 556 (C): CB 41.438 41.438 26.369 15.069 RESID 556 (C): H 8.214 8.214 8.557 -0.343 RESID 557 (G): N 108.419 108.419 108.053 0.366 RESID 557 (G): C 180.393 180.393 176.089 4.304 RESID 557 (G): CA 45.701 45.701 46.953 -1.252 RESID 557 (G): H 8.141 8.141 8.531 -0.390 RESID 558 (L): N 120.318 120.318 118.417 1.901 RESID 558 (L): HA 4.237 4.237 4.002 0.235 RESID 558 (L): C 177.398 177.398 177.287 0.111 RESID 558 (L): CA 55.730 55.730 56.879 -1.149 RESID 558 (L): CB 42.585 42.585 41.793 0.792 RESID 558 (L): H 7.837 7.837 7.459 0.378 RESID 559 (R): N 119.828 119.828 116.868 2.960 RESID 559 (R): HA 4.245 4.245 3.941 0.304 RESID 559 (R): C 179.052 179.052 176.121 2.931 RESID 559 (R): CA 55.773 55.773 57.196 -1.423 RESID 559 (R): CB 31.191 31.191 29.084 2.107 RESID 559 (R): H 8.007 8.007 7.757 0.250 N HA C CA CB H RESID 509 (P): ----- -0.133 1.265 -0.822 -0.144 ----- RESID 510 (K): 6.114 0.217 2.380 -0.666 2.032 0.240 RESID 511 (C): 0.637 0.262 6.915 -4.688 15.562 -0.106 RESID 512 (N): 0.996 -0.011 ----- -0.096 -0.405 0.396 RESID 513 (P): ----- -0.146 0.833 -0.724 -0.006 ----- RESID 514 (N): 1.992 -0.017 3.791 -1.014 0.237 -0.054 RESID 515 (L): -1.015 -0.026 1.457 0.456 2.100 0.134 RESID 516 (H): -3.046 -0.042 4.388 -2.614 -1.299 -0.047 RESID 517 (Y): 1.127 -0.107 2.583 -0.304 1.065 0.308 RESID 518 (W): 0.762 -0.331 1.205 -0.717 -0.500 -0.541 RESID 519 (T): 1.992 0.596 4.240 -2.839 2.434 -0.196 RESID 520 (T): -1.566 -0.125 3.878 -2.443 0.588 -0.644 RESID 521 (Q): 0.352 0.018 2.152 -2.694 0.168 -0.413 RESID 522 (D): 2.340 -0.306 0.418 -0.062 -0.012 0.375 RESID 523 (E): 0.700 0.042 0.184 -1.299 -0.381 0.334 RESID 524 (G): 2.061 ----- 6.463 1.147 ----- 0.458 RESID 525 (A): -0.381 -0.517 -0.828 0.047 -0.797 0.019 RESID 526 (A): -0.242 -0.583 -1.221 0.477 -0.777 0.179 RESID 527 (I): 3.453 -0.362 0.962 1.238 0.788 0.098 RESID 528 (G): 0.480 ----- 4.710 -1.047 ----- -0.566 RESID 529 (L): 3.287 -0.672 0.071 0.219 -0.048 0.636 RESID 530 (A): 0.787 -0.472 -1.431 2.217 -1.018 0.484 RESID 531 (W): -8.906 0.007 2.991 -2.156 0.568 -0.853 RESID 532 (I): 8.474 -0.701 ----- 6.020 ----- -0.556 RESID 533 (P): ----- -0.193 ----- 0.930 1.569 ----- RESID 534 (Y): ----- -0.347 ----- 1.382 -0.624 0.010 RESID 535 (F): ----- 0.023 -0.593 -0.686 0.654 -0.236 RESID 536 (G): 1.041 ----- ----- 1.688 ----- 0.106 RESID 537 (P): ----- -0.334 -1.219 1.895 -0.239 ----- RESID 538 (A): -0.397 0.018 -3.027 0.250 -0.309 -0.677 RESID 539 (A): -0.146 -0.152 -4.454 0.153 1.500 0.140 RESID 540 (E): -3.740 -0.160 -0.861 -0.489 -0.595 -0.439 RESID 541 (G): 2.903 ----- 4.315 0.660 ----- -0.327 RESID 542 (I): 3.872 0.041 0.787 1.634 0.648 0.558 RESID 543 (Y): 1.021 -0.408 3.781 1.711 -1.655 0.010 RESID 544 (A): -2.093 -0.526 -2.474 0.940 -0.711 -0.013 RESID 545 (E): -2.501 -0.385 -1.391 0.875 -2.354 0.159 RESID 546 (G): -1.959 ----- 6.091 -1.273 ----- -0.053 RESID 547 (L): 7.531 -0.360 0.361 -0.365 0.686 0.081 RESID 548 (M): -3.601 -0.315 0.112 -0.112 -0.293 -0.159 RESID 549 (H): -1.507 -0.005 4.654 -2.086 -0.242 -0.419 RESID 550 (N): 3.595 -0.013 3.458 -0.308 -0.726 0.496 RESID 551 (Q): -0.177 -0.011 2.858 0.992 2.833 0.868 RESID 552 (D): -0.151 -0.365 1.362 0.282 -0.122 -0.120 RESID 553 (G): 1.889 ----- 4.866 0.293 ----- 0.070 RESID 554 (L): 0.248 0.130 -1.564 -1.759 0.723 0.180 RESID 555 (I): -1.019 -0.100 1.789 2.944 3.876 0.085 RESID 556 (C): -3.352 0.121 1.947 -5.466 15.069 -0.343 RESID 557 (G): 0.366 ----- 4.304 -1.252 ----- -0.390 RESID 558 (L): 1.901 0.235 0.111 -1.149 0.792 0.378 RESID 559 (R): 2.960 0.304 2.931 -1.423 2.107 0.250 DATA CS_STAT_INFO N RMS: 3.008 ppm Count: 46 Average Difference: -0.558 +/- 2.988 ppm DATA CS_STAT_INFO HA RMS: 0.303 ppm Count: 45 Average Difference: 0.140 +/- 0.271 ppm DATA CS_STAT_INFO C RMS: 3.057 ppm Count: 46 Average Difference: -1.642 +/- 2.607 ppm DATA CS_STAT_INFO CA RMS: 1.845 ppm Count: 52 Average Difference: 0.240 +/- 1.847 ppm DATA CS_STAT_INFO CB RMS: 3.490 ppm Count: 44 Average Difference: -0.960 +/- 3.395 ppm DATA CS_STAT_INFO HN RMS: 0.374 ppm Count: 48 Average Difference: -0.001 +/- 0.378 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 121.993 -1.272 RESID 508 (Q): HA 4.607 4.607 4.624 -0.017 RESID 508 (Q): CA 53.627 53.627 54.407 -0.780 RESID 508 (Q): CB 28.849 28.849 30.145 -1.296 RESID 508 (Q): H 8.575 8.575 8.411 0.165 RESID 509 (P): HA 4.329 4.329 4.678 -0.349 RESID 509 (P): C 177.740 177.740 176.709 1.031 RESID 509 (P): CA 63.094 63.094 62.420 0.674 RESID 509 (P): CB 32.083 32.083 30.449 1.634 RESID 510 (K): N 121.228 121.228 120.625 0.603 RESID 510 (K): HA 4.233 4.233 3.868 0.365 RESID 510 (K): C 177.951 177.951 176.467 1.484 RESID 510 (K): CA 55.910 55.910 57.688 -1.778 RESID 510 (K): CB 32.985 32.985 30.905 2.080 RESID 510 (K): H 8.330 8.330 7.893 0.437 RESID 511 (C): N 119.374 119.374 119.464 -0.090 RESID 511 (C): HA 4.562 4.562 4.386 0.176 RESID 511 (C): C 180.885 180.885 173.798 7.087 RESID 511 (C): CA 55.085 55.085 59.540 -4.455 RESID 511 (C): CB 41.809 41.809 25.411 16.398 RESID 511 (C): H 8.284 8.284 8.548 -0.264 RESID 512 (N): N 122.292 122.292 119.824 2.468 RESID 512 (N): HA 4.898 4.898 5.080 -0.182 RESID 512 (N): CA 50.921 50.921 51.931 -1.010 RESID 512 (N): CB 39.105 39.105 40.790 -1.685 RESID 512 (N): H 8.614 8.614 8.436 0.178 RESID 513 (P): HA 4.294 4.294 4.994 -0.700 RESID 513 (P): C 177.920 177.920 176.497 1.423 RESID 513 (P): CA 63.373 63.373 63.118 0.255 RESID 513 (P): CB 31.880 31.880 31.430 0.450 RESID 514 (N): N 117.476 117.476 118.363 -0.887 RESID 514 (N): HA 4.557 4.557 4.754 -0.197 RESID 514 (N): C 179.369 179.369 175.516 3.853 RESID 514 (N): CA 53.454 53.454 54.152 -0.698 RESID 514 (N): CB 38.954 38.954 39.174 -0.220 RESID 514 (N): H 8.285 8.285 8.390 -0.105 RESID 515 (L): N 121.054 121.054 119.820 1.234 RESID 515 (L): HA 4.154 4.154 4.683 -0.529 RESID 515 (L): C 177.719 177.719 177.152 0.567 RESID 515 (L): CA 55.268 55.268 55.107 0.161 RESID 515 (L): CB 42.079 42.079 40.362 1.716 RESID 515 (L): H 7.770 7.770 7.759 0.011 RESID 516 (H): N 117.461 117.461 121.371 -3.910 RESID 516 (H): HA 4.451 4.451 4.591 -0.140 RESID 516 (H): C 179.871 179.871 175.590 4.281 RESID 516 (H): CA 55.414 55.414 58.942 -3.528 RESID 516 (H): CB 28.867 28.867 30.245 -1.378 RESID 516 (H): H 8.126 8.126 8.474 -0.348 RESID 517 (Y): N 120.302 120.302 118.494 1.808 RESID 517 (Y): HA 4.222 4.222 4.337 -0.115 RESID 517 (Y): C 178.883 178.883 176.186 2.697 RESID 517 (Y): CA 59.410 59.410 60.267 -0.857 RESID 517 (Y): CB 38.843 38.843 38.268 0.575 RESID 517 (Y): H 8.101 8.101 8.162 -0.061 RESID 518 (W): N 118.660 118.660 117.230 1.430 RESID 518 (W): HA 4.569 4.569 4.897 -0.328 RESID 518 (W): C 178.468 178.468 177.165 1.303 RESID 518 (W): CA 57.501 57.501 57.969 -0.468 RESID 518 (W): CB 29.619 29.619 30.003 -0.384 RESID 518 (W): H 7.665 7.665 8.041 -0.377 RESID 519 (T): N 112.373 112.373 110.195 2.178 RESID 519 (T): HA 4.351 4.351 3.919 0.432 RESID 519 (T): C 179.594 179.594 175.514 4.080 RESID 519 (T): CA 61.654 61.654 64.548 -2.894 RESID 519 (T): CB 69.859 69.859 67.510 2.349 RESID 519 (T): H 7.894 7.894 8.056 -0.162 RESID 520 (T): N 114.438 114.438 115.749 -1.311 RESID 520 (T): HA 4.256 4.256 4.328 -0.072 RESID 520 (T): C 179.419 179.419 175.339 4.080 RESID 520 (T): CA 62.019 62.019 63.608 -1.589 RESID 520 (T): CB 69.709 69.709 68.827 0.882 RESID 520 (T): H 7.957 7.957 8.534 -0.577 RESID 521 (Q): N 121.453 121.453 121.297 0.156 RESID 521 (Q): HA 4.175 4.175 4.163 0.012 RESID 521 (Q): C 178.345 178.345 176.345 2.000 RESID 521 (Q): CA 56.302 56.302 58.990 -2.688 RESID 521 (Q): CB 29.118 29.118 29.085 0.033 RESID 521 (Q): H 8.224 8.224 8.623 -0.399 RESID 522 (D): N 120.227 120.227 117.651 2.576 RESID 522 (D): HA 4.461 4.461 4.764 -0.303 RESID 522 (D): C 177.838 177.838 177.320 0.518 RESID 522 (D): CA 54.741 54.741 54.692 0.049 RESID 522 (D): CB 40.847 40.847 40.802 0.045 RESID 522 (D): H 8.155 8.155 7.837 0.318 RESID 523 (E): N 120.511 120.511 119.425 1.086 RESID 523 (E): HA 4.102 4.102 4.176 -0.074 RESID 523 (E): C 177.165 177.165 177.452 -0.287 RESID 523 (E): CA 57.161 57.161 58.261 -1.099 RESID 523 (E): CB 29.153 29.153 29.507 -0.354 RESID 523 (E): H 8.250 8.250 7.808 0.442 RESID 524 (G): N 108.395 108.395 105.404 2.991 RESID 524 (G): C 179.999 179.999 173.477 6.522 RESID 524 (G): CA 45.791 45.791 44.515 1.276 RESID 524 (G): H 8.308 8.308 7.804 0.504 RESID 525 (A): N 123.026 123.026 123.336 -0.310 RESID 525 (A): HA 4.139 4.139 4.622 -0.483 RESID 525 (A): C 176.642 176.642 177.414 -0.772 RESID 525 (A): CA 52.706 52.706 52.605 0.101 RESID 525 (A): CB 19.148 19.148 19.932 -0.784 RESID 525 (A): H 7.884 7.884 7.824 0.060 RESID 526 (A): N 121.593 121.593 121.897 -0.304 RESID 526 (A): HA 4.164 4.164 4.708 -0.544 RESID 526 (A): C 176.320 176.320 176.715 -0.395 RESID 526 (A): CA 52.788 52.788 52.209 0.579 RESID 526 (A): CB 19.055 19.055 19.947 -0.892 RESID 526 (A): H 8.027 8.027 7.904 0.123 RESID 527 (I): N 117.907 117.907 113.846 4.061 RESID 527 (I): HA 3.874 3.874 4.222 -0.348 RESID 527 (I): C 177.983 177.983 177.167 0.816 RESID 527 (I): CA 61.894 61.894 60.517 1.377 RESID 527 (I): CB 38.485 38.485 37.621 0.864 RESID 527 (I): H 7.913 7.913 7.673 0.240 RESID 528 (G): N 109.328 109.328 108.688 0.640 RESID 528 (G): C 180.040 180.040 175.344 4.696 RESID 528 (G): CA 45.877 45.877 46.859 -0.982 RESID 528 (G): H 8.045 8.045 8.593 -0.548 RESID 529 (L): N 119.297 119.297 116.769 2.528 RESID 529 (L): HA 4.076 4.076 4.777 -0.701 RESID 529 (L): C 177.413 177.413 177.567 -0.154 RESID 529 (L): CA 55.759 55.759 55.831 -0.072 RESID 529 (L): CB 42.321 42.321 42.391 -0.070 RESID 529 (L): H 8.083 8.083 7.537 0.546 RESID 530 (A): N 120.355 120.355 119.039 1.316 RESID 530 (A): HA 4.035 4.035 4.551 -0.516 RESID 530 (A): C 177.142 177.142 177.926 -0.784 RESID 530 (A): CA 53.814 53.814 51.684 2.130 RESID 530 (A): CB 18.780 18.780 19.410 -0.630 RESID 530 (A): H 8.015 8.015 7.484 0.531 RESID 531 (W): N 114.575 114.575 120.259 -5.684 RESID 531 (W): HA 4.589 4.589 4.464 0.125 RESID 531 (W): C 177.968 177.968 175.235 2.733 RESID 531 (W): CA 56.378 56.378 59.319 -2.941 RESID 531 (W): CB 29.409 29.409 30.036 -0.627 RESID 531 (W): H 7.398 7.398 8.156 -0.758 RESID 532 (I): N 121.501 121.501 112.464 9.037 RESID 532 (I): HA 3.768 3.768 4.593 -0.825 RESID 532 (I): CA 63.813 63.813 57.410 6.403 RESID 532 (I): H 7.197 7.197 7.292 -0.095 RESID 533 (P): HA 4.169 4.169 4.194 -0.025 RESID 533 (P): CA 64.431 64.431 63.507 0.924 RESID 533 (P): CB 32.238 32.238 30.569 1.669 RESID 534 (Y): HA 4.086 4.086 4.530 -0.445 RESID 534 (Y): CA 60.819 60.819 58.274 2.545 RESID 534 (Y): CB 38.437 38.437 37.918 0.519 RESID 534 (Y): H 8.066 8.066 7.731 0.335 RESID 535 (F): HA 4.316 4.316 4.164 0.152 RESID 535 (F): C 175.669 175.669 176.449 -0.780 RESID 535 (F): CA 58.885 58.885 58.974 -0.089 RESID 535 (F): CB 40.304 40.304 39.243 1.061 RESID 535 (F): H 8.123 8.123 7.572 0.551 RESID 536 (G): N 107.103 107.103 105.923 1.180 RESID 536 (G): CA 46.510 46.510 44.826 1.684 RESID 536 (G): H 8.031 8.031 7.819 0.212 RESID 537 (P): HA 4.210 4.210 4.523 -0.313 RESID 537 (P): C 175.183 175.183 176.451 -1.268 RESID 537 (P): CA 64.563 64.563 62.536 2.027 RESID 537 (P): CB 31.618 31.618 31.789 -0.171 RESID 538 (A): N 120.228 120.228 121.408 -1.180 RESID 538 (A): HA 4.095 4.095 4.023 0.072 RESID 538 (A): C 175.268 175.268 178.745 -3.477 RESID 538 (A): CA 54.373 54.373 54.228 0.145 RESID 538 (A): CB 18.694 18.694 18.548 0.146 RESID 538 (A): H 7.799 7.799 8.225 -0.426 RESID 539 (A): N 120.412 120.412 119.276 1.136 RESID 539 (A): HA 3.883 3.883 4.077 -0.194 RESID 539 (A): C 175.516 175.516 179.662 -4.146 RESID 539 (A): CA 54.526 54.526 54.614 -0.087 RESID 539 (A): CB 18.780 18.780 16.977 1.803 RESID 539 (A): H 8.208 8.208 8.363 -0.155 RESID 540 (E): N 116.209 116.209 119.784 -3.575 RESID 540 (E): HA 3.933 3.933 4.128 -0.195 RESID 540 (E): C 176.525 176.525 177.310 -0.785 RESID 540 (E): CA 58.522 58.522 59.058 -0.536 RESID 540 (E): CB 28.907 28.907 29.469 -0.562 RESID 540 (E): H 8.162 8.162 8.626 -0.464 RESID 541 (G): N 107.297 107.297 104.184 3.113 RESID 541 (G): C 178.784 178.784 174.809 3.975 RESID 541 (G): CA 45.692 45.692 45.153 0.539 RESID 541 (G): H 8.033 8.033 8.437 -0.404 RESID 542 (I): N 121.066 121.066 118.059 3.007 RESID 542 (I): HA 3.765 3.765 3.805 -0.040 RESID 542 (I): C 176.804 176.804 176.361 0.443 RESID 542 (I): CA 63.871 63.871 61.873 1.998 RESID 542 (I): CB 38.075 38.075 37.541 0.534 RESID 542 (I): H 7.870 7.870 7.582 0.288 RESID 543 (Y): N 120.347 120.347 119.147 1.200 RESID 543 (Y): HA 4.144 4.144 4.565 -0.421 RESID 543 (Y): C 179.780 179.780 176.000 3.780 RESID 543 (Y): CA 60.629 60.629 59.113 1.516 RESID 543 (Y): CB 38.425 38.425 40.233 -1.808 RESID 543 (Y): H 8.066 8.066 8.183 -0.117 RESID 544 (A): N 119.787 119.787 121.993 -2.206 RESID 544 (A): HA 3.926 3.926 4.548 -0.622 RESID 544 (A): C 175.014 175.014 177.450 -2.436 RESID 544 (A): CA 54.262 54.262 53.230 1.032 RESID 544 (A): CB 18.991 18.991 19.998 -1.007 RESID 544 (A): H 7.910 7.910 7.979 -0.069 RESID 545 (E): N 115.906 115.906 118.494 -2.588 RESID 545 (E): HA 4.056 4.056 4.467 -0.411 RESID 545 (E): C 176.541 176.541 178.072 -1.531 RESID 545 (E): CA 56.978 56.978 56.243 0.735 RESID 545 (E): CB 29.625 29.625 32.197 -2.572 RESID 545 (E): H 7.866 7.866 7.919 -0.053 RESID 546 (G): N 107.293 107.293 109.347 -2.054 RESID 546 (G): C 180.358 180.358 174.189 6.169 RESID 546 (G): CA 45.645 45.645 47.000 -1.355 RESID 546 (G): H 8.019 8.019 8.457 -0.438 RESID 547 (L): N 121.469 121.469 113.774 7.695 RESID 547 (L): HA 4.147 4.147 4.278 -0.131 RESID 547 (L): C 176.730 176.730 176.144 0.586 RESID 547 (L): CA 55.851 55.851 55.930 -0.079 RESID 547 (L): CB 42.514 42.514 41.901 0.613 RESID 547 (L): H 7.892 7.892 7.356 0.536 RESID 548 (M): N 116.092 116.092 119.101 -3.009 RESID 548 (M): HA 4.218 4.218 4.411 -0.193 RESID 548 (M): C 177.832 177.832 177.226 0.606 RESID 548 (M): CA 55.861 55.861 55.130 0.731 RESID 548 (M): CB 32.338 32.338 32.545 -0.207 RESID 548 (M): H 7.995 7.995 7.926 0.069 RESID 549 (H): N 116.959 116.959 116.248 0.711 RESID 549 (H): HA 4.577 4.577 4.670 -0.093 RESID 549 (H): C 179.852 179.852 175.105 4.747 RESID 549 (H): CA 55.656 55.656 57.415 -1.759 RESID 549 (H): CB 28.847 28.847 28.678 0.169 RESID 549 (H): H 8.074 8.074 8.004 0.070 RESID 550 (N): N 118.599 118.599 117.912 0.687 RESID 550 (N): HA 4.611 4.611 4.715 -0.104 RESID 550 (N): C 178.753 178.753 175.179 3.574 RESID 550 (N): CA 53.651 53.651 53.946 -0.295 RESID 550 (N): CB 38.884 38.884 40.078 -1.194 RESID 550 (N): H 8.235 8.235 7.836 0.399 RESID 551 (Q): N 119.902 119.902 119.820 0.082 RESID 551 (Q): HA 4.203 4.203 4.211 -0.008 RESID 551 (Q): C 178.390 178.390 176.105 2.285 RESID 551 (Q): CA 56.276 56.276 55.993 0.283 RESID 551 (Q): CB 28.931 28.931 27.097 1.834 RESID 551 (Q): H 8.359 8.359 7.520 0.839 RESID 552 (D): N 119.524 119.524 120.990 -1.466 RESID 552 (D): HA 4.448 4.448 4.650 -0.202 RESID 552 (D): C 177.522 177.522 176.675 0.847 RESID 552 (D): CA 54.856 54.856 55.154 -0.298 RESID 552 (D): CB 40.814 40.814 40.445 0.369 RESID 552 (D): H 8.190 8.190 8.696 -0.506 RESID 553 (G): N 108.043 108.043 106.382 1.661 RESID 553 (G): C 179.757 179.757 175.585 4.172 RESID 553 (G): CA 45.626 45.626 45.466 0.160 RESID 553 (G): H 8.130 8.130 8.152 -0.022 RESID 554 (L): N 121.485 121.485 122.123 -0.638 RESID 554 (L): HA 4.168 4.168 4.066 0.102 RESID 554 (L): C 176.732 176.732 178.057 -1.325 RESID 554 (L): CA 56.145 56.145 58.074 -1.929 RESID 554 (L): CB 42.513 42.513 41.790 0.723 RESID 554 (L): H 8.081 8.081 8.122 -0.041 RESID 555 (I): N 117.390 117.390 118.388 -0.998 RESID 555 (I): HA 3.954 3.954 4.029 -0.075 RESID 555 (I): C 178.242 178.242 176.353 1.889 RESID 555 (I): CA 61.929 61.929 59.054 2.875 RESID 555 (I): CB 38.317 38.317 34.675 3.642 RESID 555 (I): H 7.976 7.976 7.699 0.277 RESID 556 (C): N 119.495 119.495 122.930 -3.435 RESID 556 (C): HA 4.411 4.411 4.369 0.042 RESID 556 (C): C 178.872 178.872 176.968 1.904 RESID 556 (C): CA 56.233 56.233 60.398 -4.165 RESID 556 (C): CB 41.438 41.438 26.375 15.063 RESID 556 (C): H 8.214 8.214 8.630 -0.416 RESID 557 (G): N 108.419 108.419 109.118 -0.699 RESID 557 (G): C 180.393 180.393 175.381 5.012 RESID 557 (G): CA 45.701 45.701 46.470 -0.769 RESID 557 (G): H 8.141 8.141 8.763 -0.622 RESID 558 (L): N 120.318 120.318 117.840 2.478 RESID 558 (L): HA 4.237 4.237 4.459 -0.222 RESID 558 (L): C 177.398 177.398 176.281 1.117 RESID 558 (L): CA 55.730 55.730 54.422 1.308 RESID 558 (L): CB 42.585 42.585 40.157 2.429 RESID 558 (L): H 7.837 7.837 7.245 0.592 RESID 559 (R): N 119.828 119.828 118.800 1.028 RESID 559 (R): HA 4.245 4.245 4.325 -0.080 RESID 559 (R): C 179.052 179.052 175.740 3.312 RESID 559 (R): CA 55.773 55.773 55.283 0.490 RESID 559 (R): CB 31.191 31.191 30.063 1.128 RESID 559 (R): H 8.007 8.007 7.254 0.753 N HA C CA CB H RESID 509 (P): ----- -0.349 1.031 0.674 1.634 ----- RESID 510 (K): 0.603 0.365 1.484 -1.778 2.080 0.437 RESID 511 (C): -0.090 0.176 7.087 -4.455 16.398 -0.264 RESID 512 (N): 2.468 -0.182 ----- -1.010 -1.685 0.178 RESID 513 (P): ----- -0.700 1.423 0.255 0.450 ----- RESID 514 (N): -0.887 -0.197 3.853 -0.698 -0.220 -0.105 RESID 515 (L): 1.234 -0.529 0.567 0.161 1.716 0.011 RESID 516 (H): -3.910 -0.140 4.281 -3.528 -1.378 -0.348 RESID 517 (Y): 1.808 -0.115 2.697 -0.857 0.575 -0.061 RESID 518 (W): 1.430 -0.328 1.303 -0.468 -0.384 -0.377 RESID 519 (T): 2.178 0.432 4.080 -2.894 2.349 -0.162 RESID 520 (T): -1.311 -0.072 4.080 -1.589 0.882 -0.577 RESID 521 (Q): 0.156 0.012 2.000 -2.688 0.033 -0.399 RESID 522 (D): 2.576 -0.303 0.518 0.049 0.045 0.318 RESID 523 (E): 1.086 -0.074 -0.287 -1.099 -0.354 0.442 RESID 524 (G): 2.991 ----- 6.522 1.276 ----- 0.504 RESID 525 (A): -0.310 -0.483 -0.772 0.101 -0.784 0.060 RESID 526 (A): -0.304 -0.544 -0.395 0.579 -0.892 0.123 RESID 527 (I): 4.061 -0.348 0.816 1.377 0.864 0.240 RESID 528 (G): 0.640 ----- 4.696 -0.982 ----- -0.548 RESID 529 (L): 2.528 -0.701 -0.154 -0.072 -0.070 0.546 RESID 530 (A): 1.316 -0.516 -0.784 2.130 -0.630 0.531 RESID 531 (W): -5.684 0.125 2.733 -2.941 -0.627 -0.758 RESID 532 (I): 9.037 -0.825 ----- 6.403 ----- -0.095 RESID 533 (P): ----- -0.025 ----- 0.924 1.669 ----- RESID 534 (Y): ----- -0.445 ----- 2.545 0.519 0.335 RESID 535 (F): ----- 0.152 -0.780 -0.089 1.061 0.551 RESID 536 (G): 1.180 ----- ----- 1.684 ----- 0.212 RESID 537 (P): ----- -0.313 -1.268 2.027 -0.171 ----- RESID 538 (A): -1.180 0.072 -3.477 0.145 0.146 -0.426 RESID 539 (A): 1.136 -0.194 -4.146 -0.087 1.803 -0.155 RESID 540 (E): -3.575 -0.195 -0.785 -0.536 -0.562 -0.464 RESID 541 (G): 3.113 ----- 3.975 0.539 ----- -0.404 RESID 542 (I): 3.007 -0.040 0.443 1.998 0.534 0.288 RESID 543 (Y): 1.200 -0.421 3.780 1.516 -1.808 -0.117 RESID 544 (A): -2.206 -0.622 -2.436 1.032 -1.007 -0.069 RESID 545 (E): -2.588 -0.411 -1.531 0.735 -2.572 -0.053 RESID 546 (G): -2.054 ----- 6.169 -1.355 ----- -0.438 RESID 547 (L): 7.695 -0.131 0.586 -0.079 0.613 0.536 RESID 548 (M): -3.009 -0.193 0.606 0.731 -0.207 0.069 RESID 549 (H): 0.711 -0.093 4.747 -1.759 0.169 0.070 RESID 550 (N): 0.687 -0.104 3.574 -0.295 -1.194 0.399 RESID 551 (Q): 0.082 -0.008 2.285 0.283 1.834 0.839 RESID 552 (D): -1.466 -0.202 0.847 -0.298 0.369 -0.506 RESID 553 (G): 1.661 ----- 4.172 0.160 ----- -0.022 RESID 554 (L): -0.638 0.102 -1.325 -1.929 0.723 -0.041 RESID 555 (I): -0.998 -0.075 1.889 2.875 3.642 0.277 RESID 556 (C): -3.435 0.042 1.904 -4.165 15.063 -0.416 RESID 557 (G): -0.699 ----- 5.012 -0.769 ----- -0.622 RESID 558 (L): 2.478 -0.222 1.117 1.308 2.429 0.592 RESID 559 (R): 1.028 -0.080 3.312 0.490 1.128 0.753 DATA CS_STAT_INFO N RMS: 2.724 ppm Count: 46 Average Difference: -0.489 +/- 2.709 ppm DATA CS_STAT_INFO HA RMS: 0.333 ppm Count: 45 Average Difference: 0.194 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 3.036 ppm Count: 46 Average Difference: -1.640 +/- 2.584 ppm DATA CS_STAT_INFO CA RMS: 1.849 ppm Count: 52 Average Difference: 0.100 +/- 1.865 ppm DATA CS_STAT_INFO CB RMS: 3.592 ppm Count: 44 Average Difference: -0.975 +/- 3.497 ppm DATA CS_STAT_INFO HN RMS: 0.396 ppm Count: 48 Average Difference: -0.022 +/- 0.399 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 119.547 1.174 RESID 508 (Q): HA 4.607 4.607 4.832 -0.226 RESID 508 (Q): CA 53.627 53.627 53.272 0.355 RESID 508 (Q): CB 28.849 28.849 28.681 0.168 RESID 508 (Q): H 8.575 8.575 8.483 0.092 RESID 509 (P): HA 4.329 4.329 4.266 0.063 RESID 509 (P): C 177.740 177.740 176.776 0.964 RESID 509 (P): CA 63.094 63.094 64.681 -1.587 RESID 509 (P): CB 32.083 32.083 32.154 -0.071 RESID 510 (K): N 121.228 121.228 112.487 8.741 RESID 510 (K): HA 4.233 4.233 4.235 -0.002 RESID 510 (K): C 177.951 177.951 175.029 2.922 RESID 510 (K): CA 55.910 55.910 56.268 -0.358 RESID 510 (K): CB 32.985 32.985 32.135 0.850 RESID 510 (K): H 8.330 8.330 8.136 0.194 RESID 511 (C): N 119.374 119.374 120.671 -1.297 RESID 511 (C): HA 4.562 4.562 4.347 0.215 RESID 511 (C): C 180.885 180.885 173.862 7.023 RESID 511 (C): CA 55.085 55.085 59.563 -4.478 RESID 511 (C): CB 41.809 41.809 25.229 16.580 RESID 511 (C): H 8.284 8.284 8.381 -0.097 RESID 512 (N): N 122.292 122.292 122.741 -0.449 RESID 512 (N): HA 4.898 4.898 5.040 -0.142 RESID 512 (N): CA 50.921 50.921 51.434 -0.513 RESID 512 (N): CB 39.105 39.105 39.212 -0.107 RESID 512 (N): H 8.614 8.614 8.481 0.133 RESID 513 (P): HA 4.294 4.294 4.803 -0.509 RESID 513 (P): C 177.920 177.920 176.547 1.373 RESID 513 (P): CA 63.373 63.373 63.580 -0.206 RESID 513 (P): CB 31.880 31.880 31.745 0.135 RESID 514 (N): N 117.476 117.476 116.742 0.734 RESID 514 (N): HA 4.557 4.557 4.769 -0.212 RESID 514 (N): C 179.369 179.369 175.222 4.147 RESID 514 (N): CA 53.454 53.454 53.568 -0.114 RESID 514 (N): CB 38.954 38.954 39.328 -0.374 RESID 514 (N): H 8.285 8.285 8.240 0.045 RESID 515 (L): N 121.054 121.054 123.341 -2.287 RESID 515 (L): HA 4.154 4.154 4.564 -0.410 RESID 515 (L): C 177.719 177.719 175.849 1.870 RESID 515 (L): CA 55.268 55.268 54.212 1.056 RESID 515 (L): CB 42.079 42.079 40.628 1.451 RESID 515 (L): H 7.770 7.770 7.598 0.172 RESID 516 (H): N 117.461 117.461 120.701 -3.240 RESID 516 (H): HA 4.451 4.451 4.741 -0.290 RESID 516 (H): C 179.871 179.871 175.553 4.318 RESID 516 (H): CA 55.414 55.414 58.136 -2.722 RESID 516 (H): CB 28.867 28.867 30.206 -1.339 RESID 516 (H): H 8.126 8.126 8.000 0.126 RESID 517 (Y): N 120.302 120.302 119.898 0.404 RESID 517 (Y): HA 4.222 4.222 4.315 -0.093 RESID 517 (Y): C 178.883 178.883 176.532 2.351 RESID 517 (Y): CA 59.410 59.410 60.462 -1.052 RESID 517 (Y): CB 38.843 38.843 38.163 0.680 RESID 517 (Y): H 8.101 8.101 8.441 -0.340 RESID 518 (W): N 118.660 118.660 117.586 1.074 RESID 518 (W): HA 4.569 4.569 4.918 -0.349 RESID 518 (W): C 178.468 178.468 177.142 1.326 RESID 518 (W): CA 57.501 57.501 57.442 0.059 RESID 518 (W): CB 29.619 29.619 30.498 -0.879 RESID 518 (W): H 7.665 7.665 8.405 -0.740 RESID 519 (T): N 112.373 112.373 111.058 1.315 RESID 519 (T): HA 4.351 4.351 3.968 0.383 RESID 519 (T): C 179.594 179.594 175.386 4.208 RESID 519 (T): CA 61.654 61.654 65.144 -3.490 RESID 519 (T): CB 69.859 69.859 67.542 2.317 RESID 519 (T): H 7.894 7.894 8.071 -0.177 RESID 520 (T): N 114.438 114.438 116.203 -1.765 RESID 520 (T): HA 4.256 4.256 4.397 -0.141 RESID 520 (T): C 179.419 179.419 175.625 3.794 RESID 520 (T): CA 62.019 62.019 64.543 -2.524 RESID 520 (T): CB 69.709 69.709 68.596 1.113 RESID 520 (T): H 7.957 7.957 8.513 -0.556 RESID 521 (Q): N 121.453 121.453 121.809 -0.356 RESID 521 (Q): HA 4.175 4.175 4.157 0.018 RESID 521 (Q): C 178.345 178.345 176.550 1.795 RESID 521 (Q): CA 56.302 56.302 58.720 -2.418 RESID 521 (Q): CB 29.118 29.118 28.564 0.553 RESID 521 (Q): H 8.224 8.224 8.711 -0.487 RESID 522 (D): N 120.227 120.227 117.123 3.104 RESID 522 (D): HA 4.461 4.461 4.729 -0.268 RESID 522 (D): C 177.838 177.838 177.363 0.475 RESID 522 (D): CA 54.741 54.741 55.253 -0.512 RESID 522 (D): CB 40.847 40.847 40.855 -0.008 RESID 522 (D): H 8.155 8.155 7.860 0.295 RESID 523 (E): N 120.511 120.511 119.613 0.898 RESID 523 (E): HA 4.102 4.102 4.151 -0.049 RESID 523 (E): C 177.165 177.165 176.957 0.208 RESID 523 (E): CA 57.161 57.161 58.448 -1.287 RESID 523 (E): CB 29.153 29.153 29.655 -0.502 RESID 523 (E): H 8.250 8.250 8.047 0.203 RESID 524 (G): N 108.395 108.395 105.284 3.111 RESID 524 (G): C 179.999 179.999 173.221 6.778 RESID 524 (G): CA 45.791 45.791 44.880 0.911 RESID 524 (G): H 8.308 8.308 7.792 0.516 RESID 525 (A): N 123.026 123.026 122.169 0.857 RESID 525 (A): HA 4.139 4.139 4.658 -0.519 RESID 525 (A): C 176.642 176.642 176.468 0.174 RESID 525 (A): CA 52.706 52.706 52.573 0.133 RESID 525 (A): CB 19.148 19.148 20.857 -1.709 RESID 525 (A): H 7.884 7.884 7.889 -0.005 RESID 526 (A): N 121.593 121.593 120.760 0.833 RESID 526 (A): HA 4.164 4.164 4.677 -0.513 RESID 526 (A): C 176.320 176.320 175.795 0.525 RESID 526 (A): CA 52.788 52.788 51.857 0.931 RESID 526 (A): CB 19.055 19.055 19.524 -0.469 RESID 526 (A): H 8.027 8.027 8.202 -0.175 RESID 527 (I): N 117.907 117.907 115.510 2.397 RESID 527 (I): HA 3.874 3.874 4.914 -1.040 RESID 527 (I): C 177.983 177.983 177.453 0.530 RESID 527 (I): CA 61.894 61.894 59.481 2.413 RESID 527 (I): CB 38.485 38.485 38.588 -0.103 RESID 527 (I): H 7.913 7.913 7.748 0.165 RESID 528 (G): N 109.328 109.328 109.124 0.204 RESID 528 (G): C 180.040 180.040 176.146 3.894 RESID 528 (G): CA 45.877 45.877 46.328 -0.451 RESID 528 (G): H 8.045 8.045 8.163 -0.118 RESID 529 (L): N 119.297 119.297 120.670 -1.373 RESID 529 (L): HA 4.076 4.076 4.314 -0.238 RESID 529 (L): C 177.413 177.413 177.590 -0.177 RESID 529 (L): CA 55.759 55.759 56.533 -0.774 RESID 529 (L): CB 42.321 42.321 40.999 1.322 RESID 529 (L): H 8.083 8.083 8.483 -0.400 RESID 530 (A): N 120.355 120.355 119.924 0.431 RESID 530 (A): HA 4.035 4.035 4.545 -0.510 RESID 530 (A): C 177.142 177.142 178.673 -1.531 RESID 530 (A): CA 53.814 53.814 52.503 1.311 RESID 530 (A): CB 18.780 18.780 18.843 -0.062 RESID 530 (A): H 8.015 8.015 7.770 0.245 RESID 531 (W): N 114.575 114.575 120.657 -6.082 RESID 531 (W): HA 4.589 4.589 4.738 -0.149 RESID 531 (W): C 177.968 177.968 174.787 3.181 RESID 531 (W): CA 56.378 56.378 55.413 0.965 RESID 531 (W): CB 29.409 29.409 27.561 1.848 RESID 531 (W): H 7.398 7.398 8.170 -0.772 RESID 532 (I): N 121.501 121.501 113.632 7.869 RESID 532 (I): HA 3.768 3.768 4.500 -0.732 RESID 532 (I): CA 63.813 63.813 57.679 6.133 RESID 532 (I): H 7.197 7.197 7.419 -0.222 RESID 533 (P): HA 4.169 4.169 4.312 -0.143 RESID 533 (P): CA 64.431 64.431 63.537 0.894 RESID 533 (P): CB 32.238 32.238 30.698 1.540 RESID 534 (Y): HA 4.086 4.086 4.314 -0.228 RESID 534 (Y): CA 60.819 60.819 59.384 1.435 RESID 534 (Y): CB 38.437 38.437 39.030 -0.593 RESID 534 (Y): H 8.066 8.066 7.841 0.225 RESID 535 (F): HA 4.316 4.316 4.318 -0.002 RESID 535 (F): C 175.669 175.669 176.547 -0.878 RESID 535 (F): CA 58.885 58.885 59.139 -0.254 RESID 535 (F): CB 40.304 40.304 39.001 1.303 RESID 535 (F): H 8.123 8.123 8.108 0.015 RESID 536 (G): N 107.103 107.103 105.770 1.333 RESID 536 (G): CA 46.510 46.510 44.852 1.658 RESID 536 (G): H 8.031 8.031 7.961 0.070 RESID 537 (P): HA 4.210 4.210 4.470 -0.260 RESID 537 (P): C 175.183 175.183 176.350 -1.167 RESID 537 (P): CA 64.563 64.563 62.607 1.956 RESID 537 (P): CB 31.618 31.618 31.777 -0.159 RESID 538 (A): N 120.228 120.228 121.225 -0.997 RESID 538 (A): HA 4.095 4.095 4.030 0.065 RESID 538 (A): C 175.268 175.268 178.704 -3.436 RESID 538 (A): CA 54.373 54.373 54.099 0.274 RESID 538 (A): CB 18.694 18.694 18.616 0.078 RESID 538 (A): H 7.799 7.799 8.214 -0.415 RESID 539 (A): N 120.412 120.412 119.540 0.872 RESID 539 (A): HA 3.883 3.883 4.089 -0.206 RESID 539 (A): C 175.516 175.516 179.659 -4.143 RESID 539 (A): CA 54.526 54.526 54.697 -0.171 RESID 539 (A): CB 18.780 18.780 17.056 1.724 RESID 539 (A): H 8.208 8.208 8.403 -0.195 RESID 540 (E): N 116.209 116.209 120.116 -3.907 RESID 540 (E): HA 3.933 3.933 4.083 -0.150 RESID 540 (E): C 176.525 176.525 178.158 -1.633 RESID 540 (E): CA 58.522 58.522 59.723 -1.201 RESID 540 (E): CB 28.907 28.907 29.661 -0.754 RESID 540 (E): H 8.162 8.162 8.659 -0.497 RESID 541 (G): N 107.297 107.297 103.739 3.558 RESID 541 (G): C 178.784 178.784 174.794 3.990 RESID 541 (G): CA 45.692 45.692 45.368 0.324 RESID 541 (G): H 8.033 8.033 8.705 -0.672 RESID 542 (I): N 121.066 121.066 116.304 4.762 RESID 542 (I): HA 3.765 3.765 4.334 -0.569 RESID 542 (I): C 176.804 176.804 175.874 0.930 RESID 542 (I): CA 63.871 63.871 60.867 3.005 RESID 542 (I): CB 38.075 38.075 37.659 0.416 RESID 542 (I): H 7.870 7.870 7.511 0.359 RESID 543 (Y): N 120.347 120.347 119.392 0.955 RESID 543 (Y): HA 4.144 4.144 4.447 -0.303 RESID 543 (Y): C 179.780 179.780 175.470 4.310 RESID 543 (Y): CA 60.629 60.629 59.231 1.398 RESID 543 (Y): CB 38.425 38.425 40.255 -1.830 RESID 543 (Y): H 8.066 8.066 8.313 -0.247 RESID 544 (A): N 119.787 119.787 121.294 -1.507 RESID 544 (A): HA 3.926 3.926 4.434 -0.508 RESID 544 (A): C 175.014 175.014 177.334 -2.320 RESID 544 (A): CA 54.262 54.262 53.305 0.957 RESID 544 (A): CB 18.991 18.991 19.631 -0.640 RESID 544 (A): H 7.910 7.910 7.683 0.227 RESID 545 (E): N 115.906 115.906 118.596 -2.690 RESID 545 (E): HA 4.056 4.056 4.352 -0.296 RESID 545 (E): C 176.541 176.541 177.342 -0.801 RESID 545 (E): CA 56.978 56.978 56.578 0.400 RESID 545 (E): CB 29.625 29.625 30.913 -1.288 RESID 545 (E): H 7.866 7.866 8.067 -0.201 RESID 546 (G): N 107.293 107.293 109.729 -2.436 RESID 546 (G): C 180.358 180.358 174.389 5.969 RESID 546 (G): CA 45.645 45.645 46.384 -0.739 RESID 546 (G): H 8.019 8.019 8.148 -0.129 RESID 547 (L): N 121.469 121.469 114.618 6.851 RESID 547 (L): HA 4.147 4.147 4.357 -0.210 RESID 547 (L): C 176.730 176.730 176.230 0.500 RESID 547 (L): CA 55.851 55.851 56.279 -0.428 RESID 547 (L): CB 42.514 42.514 42.337 0.177 RESID 547 (L): H 7.892 7.892 7.594 0.298 RESID 548 (M): N 116.092 116.092 118.744 -2.652 RESID 548 (M): HA 4.218 4.218 4.438 -0.220 RESID 548 (M): C 177.832 177.832 177.291 0.541 RESID 548 (M): CA 55.861 55.861 55.562 0.299 RESID 548 (M): CB 32.338 32.338 32.718 -0.380 RESID 548 (M): H 7.995 7.995 8.279 -0.284 RESID 549 (H): N 116.959 116.959 116.141 0.818 RESID 549 (H): HA 4.577 4.577 4.733 -0.156 RESID 549 (H): C 179.852 179.852 174.935 4.917 RESID 549 (H): CA 55.656 55.656 57.207 -1.551 RESID 549 (H): CB 28.847 28.847 28.878 -0.031 RESID 549 (H): H 8.074 8.074 8.076 -0.002 RESID 550 (N): N 118.599 118.599 116.507 2.092 RESID 550 (N): HA 4.611 4.611 4.798 -0.187 RESID 550 (N): C 178.753 178.753 175.936 2.817 RESID 550 (N): CA 53.651 53.651 53.162 0.489 RESID 550 (N): CB 38.884 38.884 39.679 -0.795 RESID 550 (N): H 8.235 8.235 7.490 0.745 RESID 551 (Q): N 119.902 119.902 119.768 0.134 RESID 551 (Q): HA 4.203 4.203 4.194 0.009 RESID 551 (Q): C 178.390 178.390 175.851 2.539 RESID 551 (Q): CA 56.276 56.276 55.390 0.886 RESID 551 (Q): CB 28.931 28.931 26.187 2.744 RESID 551 (Q): H 8.359 8.359 7.466 0.893 RESID 552 (D): N 119.524 119.524 117.920 1.604 RESID 552 (D): HA 4.448 4.448 4.946 -0.498 RESID 552 (D): C 177.522 177.522 176.892 0.630 RESID 552 (D): CA 54.856 54.856 53.982 0.874 RESID 552 (D): CB 40.814 40.814 40.945 -0.131 RESID 552 (D): H 8.190 8.190 8.620 -0.430 RESID 553 (G): N 108.043 108.043 106.673 1.370 RESID 553 (G): C 179.757 179.757 175.364 4.393 RESID 553 (G): CA 45.626 45.626 45.926 -0.300 RESID 553 (G): H 8.130 8.130 8.047 0.083 RESID 554 (L): N 121.485 121.485 121.377 0.108 RESID 554 (L): HA 4.168 4.168 4.033 0.135 RESID 554 (L): C 176.732 176.732 178.314 -1.582 RESID 554 (L): CA 56.145 56.145 57.989 -1.844 RESID 554 (L): CB 42.513 42.513 41.883 0.630 RESID 554 (L): H 8.081 8.081 8.092 -0.011 RESID 555 (I): N 117.390 117.390 118.288 -0.898 RESID 555 (I): HA 3.954 3.954 4.095 -0.141 RESID 555 (I): C 178.242 178.242 176.187 2.055 RESID 555 (I): CA 61.929 61.929 59.311 2.618 RESID 555 (I): CB 38.317 38.317 34.564 3.753 RESID 555 (I): H 7.976 7.976 8.194 -0.218 RESID 556 (C): N 119.495 119.495 117.973 1.522 RESID 556 (C): HA 4.411 4.411 4.822 -0.411 RESID 556 (C): C 178.872 178.872 176.535 2.337 RESID 556 (C): CA 56.233 56.233 58.051 -1.818 RESID 556 (C): CB 41.438 41.438 28.334 13.104 RESID 556 (C): H 8.214 8.214 8.123 0.091 RESID 557 (G): N 108.419 108.419 110.200 -1.781 RESID 557 (G): C 180.393 180.393 175.507 4.886 RESID 557 (G): CA 45.701 45.701 46.973 -1.272 RESID 557 (G): H 8.141 8.141 8.655 -0.514 RESID 558 (L): N 120.318 120.318 117.501 2.817 RESID 558 (L): HA 4.237 4.237 4.356 -0.119 RESID 558 (L): C 177.398 177.398 176.202 1.196 RESID 558 (L): CA 55.730 55.730 54.746 0.984 RESID 558 (L): CB 42.585 42.585 39.741 2.844 RESID 558 (L): H 7.837 7.837 7.896 -0.059 RESID 559 (R): N 119.828 119.828 119.721 0.107 RESID 559 (R): HA 4.245 4.245 4.557 -0.312 RESID 559 (R): C 179.052 179.052 176.626 2.426 RESID 559 (R): CA 55.773 55.773 55.066 0.707 RESID 559 (R): CB 31.191 31.191 30.847 0.344 RESID 559 (R): H 8.007 8.007 7.777 0.230 N HA C CA CB H RESID 509 (P): ----- 0.063 0.964 -1.587 -0.071 ----- RESID 510 (K): 8.741 -0.002 2.922 -0.358 0.850 0.194 RESID 511 (C): -1.297 0.215 7.023 -4.478 16.580 -0.097 RESID 512 (N): -0.449 -0.142 ----- -0.513 -0.107 0.133 RESID 513 (P): ----- -0.509 1.373 -0.206 0.135 ----- RESID 514 (N): 0.734 -0.212 4.147 -0.114 -0.374 0.045 RESID 515 (L): -2.287 -0.410 1.870 1.056 1.451 0.172 RESID 516 (H): -3.240 -0.290 4.318 -2.722 -1.339 0.126 RESID 517 (Y): 0.404 -0.093 2.351 -1.052 0.680 -0.340 RESID 518 (W): 1.074 -0.349 1.326 0.059 -0.879 -0.740 RESID 519 (T): 1.315 0.383 4.208 -3.490 2.317 -0.177 RESID 520 (T): -1.765 -0.141 3.794 -2.524 1.113 -0.556 RESID 521 (Q): -0.356 0.018 1.795 -2.418 0.553 -0.487 RESID 522 (D): 3.104 -0.268 0.475 -0.512 -0.008 0.295 RESID 523 (E): 0.898 -0.049 0.208 -1.287 -0.502 0.203 RESID 524 (G): 3.111 ----- 6.778 0.911 ----- 0.516 RESID 525 (A): 0.857 -0.519 0.174 0.133 -1.709 -0.005 RESID 526 (A): 0.833 -0.513 0.525 0.931 -0.469 -0.175 RESID 527 (I): 2.397 -1.040 0.530 2.413 -0.103 0.165 RESID 528 (G): 0.204 ----- 3.894 -0.451 ----- -0.118 RESID 529 (L): -1.373 -0.238 -0.177 -0.774 1.322 -0.400 RESID 530 (A): 0.431 -0.510 -1.531 1.311 -0.062 0.245 RESID 531 (W): -6.082 -0.149 3.181 0.965 1.848 -0.772 RESID 532 (I): 7.869 -0.732 ----- 6.133 ----- -0.222 RESID 533 (P): ----- -0.143 ----- 0.894 1.540 ----- RESID 534 (Y): ----- -0.228 ----- 1.435 -0.593 0.225 RESID 535 (F): ----- -0.002 -0.878 -0.254 1.303 0.015 RESID 536 (G): 1.333 ----- ----- 1.658 ----- 0.070 RESID 537 (P): ----- -0.260 -1.167 1.956 -0.159 ----- RESID 538 (A): -0.997 0.065 -3.436 0.274 0.078 -0.415 RESID 539 (A): 0.872 -0.206 -4.143 -0.171 1.724 -0.195 RESID 540 (E): -3.907 -0.150 -1.633 -1.201 -0.754 -0.497 RESID 541 (G): 3.558 ----- 3.990 0.324 ----- -0.672 RESID 542 (I): 4.762 -0.569 0.930 3.005 0.416 0.359 RESID 543 (Y): 0.955 -0.303 4.310 1.398 -1.830 -0.247 RESID 544 (A): -1.507 -0.508 -2.320 0.957 -0.640 0.227 RESID 545 (E): -2.690 -0.296 -0.801 0.400 -1.288 -0.201 RESID 546 (G): -2.436 ----- 5.969 -0.739 ----- -0.129 RESID 547 (L): 6.851 -0.210 0.500 -0.428 0.177 0.298 RESID 548 (M): -2.652 -0.220 0.541 0.299 -0.380 -0.284 RESID 549 (H): 0.818 -0.156 4.917 -1.551 -0.031 -0.002 RESID 550 (N): 2.092 -0.187 2.817 0.489 -0.795 0.745 RESID 551 (Q): 0.134 0.009 2.539 0.886 2.744 0.893 RESID 552 (D): 1.604 -0.498 0.630 0.874 -0.131 -0.430 RESID 553 (G): 1.370 ----- 4.393 -0.300 ----- 0.083 RESID 554 (L): 0.108 0.135 -1.582 -1.844 0.630 -0.011 RESID 555 (I): -0.898 -0.141 2.055 2.618 3.753 -0.218 RESID 556 (C): 1.522 -0.411 2.337 -1.818 13.104 0.091 RESID 557 (G): -1.781 ----- 4.886 -1.272 ----- -0.514 RESID 558 (L): 2.817 -0.119 1.196 0.984 2.844 -0.059 RESID 559 (R): 0.107 -0.312 2.426 0.707 0.344 0.230 DATA CS_STAT_INFO N RMS: 2.869 ppm Count: 46 Average Difference: -0.616 +/- 2.834 ppm DATA CS_STAT_INFO HA RMS: 0.341 ppm Count: 45 Average Difference: 0.232 +/- 0.253 ppm DATA CS_STAT_INFO C RMS: 3.058 ppm Count: 46 Average Difference: -1.709 +/- 2.563 ppm DATA CS_STAT_INFO CA RMS: 1.713 ppm Count: 52 Average Difference: -0.026 +/- 1.730 ppm DATA CS_STAT_INFO CB RMS: 3.414 ppm Count: 44 Average Difference: -0.988 +/- 3.306 ppm DATA CS_STAT_INFO HN RMS: 0.355 ppm Count: 48 Average Difference: 0.053 +/- 0.355 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 122.210 -1.489 RESID 508 (Q): HA 4.607 4.607 4.815 -0.208 RESID 508 (Q): CA 53.627 53.627 54.023 -0.396 RESID 508 (Q): CB 28.849 28.849 28.921 -0.072 RESID 508 (Q): H 8.575 8.575 8.689 -0.114 RESID 509 (P): HA 4.329 4.329 4.397 -0.068 RESID 509 (P): C 177.740 177.740 177.099 0.641 RESID 509 (P): CA 63.094 63.094 64.253 -1.159 RESID 509 (P): CB 32.083 32.083 32.536 -0.453 RESID 510 (K): N 121.228 121.228 114.088 7.140 RESID 510 (K): HA 4.233 4.233 4.306 -0.073 RESID 510 (K): C 177.951 177.951 175.790 2.161 RESID 510 (K): CA 55.910 55.910 56.515 -0.605 RESID 510 (K): CB 32.985 32.985 32.672 0.313 RESID 510 (K): H 8.330 8.330 8.379 -0.049 RESID 511 (C): N 119.374 119.374 119.782 -0.408 RESID 511 (C): HA 4.562 4.562 4.257 0.305 RESID 511 (C): C 180.885 180.885 174.001 6.884 RESID 511 (C): CA 55.085 55.085 59.963 -4.878 RESID 511 (C): CB 41.809 41.809 25.388 16.421 RESID 511 (C): H 8.284 8.284 8.498 -0.214 RESID 512 (N): N 122.292 122.292 117.606 4.686 RESID 512 (N): HA 4.898 4.898 4.895 0.003 RESID 512 (N): CA 50.921 50.921 50.097 0.824 RESID 512 (N): CB 39.105 39.105 38.463 0.642 RESID 512 (N): H 8.614 8.614 8.234 0.380 RESID 513 (P): HA 4.294 4.294 4.819 -0.525 RESID 513 (P): C 177.920 177.920 176.722 1.198 RESID 513 (P): CA 63.373 63.373 63.529 -0.156 RESID 513 (P): CB 31.880 31.880 31.483 0.397 RESID 514 (N): N 117.476 117.476 117.111 0.365 RESID 514 (N): HA 4.557 4.557 4.679 -0.122 RESID 514 (N): C 179.369 179.369 175.148 4.221 RESID 514 (N): CA 53.454 53.454 53.866 -0.412 RESID 514 (N): CB 38.954 38.954 39.164 -0.210 RESID 514 (N): H 8.285 8.285 8.361 -0.076 RESID 515 (L): N 121.054 121.054 123.133 -2.079 RESID 515 (L): HA 4.154 4.154 4.495 -0.341 RESID 515 (L): C 177.719 177.719 176.408 1.311 RESID 515 (L): CA 55.268 55.268 53.363 1.905 RESID 515 (L): CB 42.079 42.079 40.121 1.958 RESID 515 (L): H 7.770 7.770 7.469 0.301 RESID 516 (H): N 117.461 117.461 119.404 -1.943 RESID 516 (H): HA 4.451 4.451 4.407 0.044 RESID 516 (H): C 179.871 179.871 175.112 4.759 RESID 516 (H): CA 55.414 55.414 57.618 -2.204 RESID 516 (H): CB 28.867 28.867 29.913 -1.046 RESID 516 (H): H 8.126 8.126 7.120 1.006 RESID 517 (Y): N 120.302 120.302 120.183 0.119 RESID 517 (Y): HA 4.222 4.222 4.582 -0.360 RESID 517 (Y): C 178.883 178.883 177.524 1.359 RESID 517 (Y): CA 59.410 59.410 60.638 -1.228 RESID 517 (Y): CB 38.843 38.843 38.175 0.668 RESID 517 (Y): H 8.101 8.101 7.703 0.398 RESID 518 (W): N 118.660 118.660 118.033 0.627 RESID 518 (W): HA 4.569 4.569 4.590 -0.021 RESID 518 (W): C 178.468 178.468 177.215 1.253 RESID 518 (W): CA 57.501 57.501 58.615 -1.114 RESID 518 (W): CB 29.619 29.619 30.474 -0.855 RESID 518 (W): H 7.665 7.665 8.353 -0.688 RESID 519 (T): N 112.373 112.373 109.593 2.780 RESID 519 (T): HA 4.351 4.351 3.762 0.589 RESID 519 (T): C 179.594 179.594 175.309 4.285 RESID 519 (T): CA 61.654 61.654 65.161 -3.507 RESID 519 (T): CB 69.859 69.859 67.581 2.278 RESID 519 (T): H 7.894 7.894 8.079 -0.185 RESID 520 (T): N 114.438 114.438 116.072 -1.634 RESID 520 (T): HA 4.256 4.256 4.350 -0.094 RESID 520 (T): C 179.419 179.419 175.969 3.450 RESID 520 (T): CA 62.019 62.019 64.149 -2.130 RESID 520 (T): CB 69.709 69.709 68.722 0.988 RESID 520 (T): H 7.957 7.957 8.479 -0.522 RESID 521 (Q): N 121.453 121.453 121.479 -0.026 RESID 521 (Q): HA 4.175 4.175 4.149 0.026 RESID 521 (Q): C 178.345 178.345 176.784 1.561 RESID 521 (Q): CA 56.302 56.302 59.143 -2.841 RESID 521 (Q): CB 29.118 29.118 28.866 0.252 RESID 521 (Q): H 8.224 8.224 8.627 -0.403 RESID 522 (D): N 120.227 120.227 117.677 2.550 RESID 522 (D): HA 4.461 4.461 4.597 -0.136 RESID 522 (D): C 177.838 177.838 177.094 0.744 RESID 522 (D): CA 54.741 54.741 54.970 -0.229 RESID 522 (D): CB 40.847 40.847 41.213 -0.366 RESID 522 (D): H 8.155 8.155 7.681 0.474 RESID 523 (E): N 120.511 120.511 118.876 1.635 RESID 523 (E): HA 4.102 4.102 3.962 0.140 RESID 523 (E): C 177.165 177.165 177.057 0.108 RESID 523 (E): CA 57.161 57.161 58.210 -1.049 RESID 523 (E): CB 29.153 29.153 29.571 -0.418 RESID 523 (E): H 8.250 8.250 7.727 0.523 RESID 524 (G): N 108.395 108.395 104.210 4.185 RESID 524 (G): C 179.999 179.999 173.633 6.366 RESID 524 (G): CA 45.791 45.791 44.631 1.160 RESID 524 (G): H 8.308 8.308 7.530 0.778 RESID 525 (A): N 123.026 123.026 123.880 -0.854 RESID 525 (A): HA 4.139 4.139 4.313 -0.174 RESID 525 (A): C 176.642 176.642 177.249 -0.607 RESID 525 (A): CA 52.706 52.706 52.779 -0.073 RESID 525 (A): CB 19.148 19.148 20.129 -0.981 RESID 525 (A): H 7.884 7.884 7.723 0.161 RESID 526 (A): N 121.593 121.593 121.795 -0.202 RESID 526 (A): HA 4.164 4.164 4.601 -0.437 RESID 526 (A): C 176.320 176.320 176.498 -0.178 RESID 526 (A): CA 52.788 52.788 52.120 0.668 RESID 526 (A): CB 19.055 19.055 19.868 -0.813 RESID 526 (A): H 8.027 8.027 7.859 0.168 RESID 527 (I): N 117.907 117.907 113.674 4.233 RESID 527 (I): HA 3.874 3.874 4.034 -0.160 RESID 527 (I): C 177.983 177.983 177.024 0.959 RESID 527 (I): CA 61.894 61.894 59.877 2.017 RESID 527 (I): CB 38.485 38.485 37.194 1.290 RESID 527 (I): H 7.913 7.913 7.560 0.353 RESID 528 (G): N 109.328 109.328 108.666 0.662 RESID 528 (G): C 180.040 180.040 174.985 5.055 RESID 528 (G): CA 45.877 45.877 46.282 -0.405 RESID 528 (G): H 8.045 8.045 8.246 -0.201 RESID 529 (L): N 119.297 119.297 114.541 4.756 RESID 529 (L): HA 4.076 4.076 4.512 -0.436 RESID 529 (L): C 177.413 177.413 176.837 0.576 RESID 529 (L): CA 55.759 55.759 56.437 -0.678 RESID 529 (L): CB 42.321 42.321 41.978 0.343 RESID 529 (L): H 8.083 8.083 7.172 0.911 RESID 530 (A): N 120.355 120.355 119.608 0.747 RESID 530 (A): HA 4.035 4.035 4.540 -0.505 RESID 530 (A): C 177.142 177.142 178.696 -1.554 RESID 530 (A): CA 53.814 53.814 51.868 1.946 RESID 530 (A): CB 18.780 18.780 19.238 -0.458 RESID 530 (A): H 8.015 8.015 7.706 0.309 RESID 531 (W): N 114.575 114.575 121.054 -6.479 RESID 531 (W): HA 4.589 4.589 4.863 -0.274 RESID 531 (W): C 177.968 177.968 174.721 3.247 RESID 531 (W): CA 56.378 56.378 55.164 1.214 RESID 531 (W): CB 29.409 29.409 27.173 2.236 RESID 531 (W): H 7.398 7.398 8.782 -1.384 RESID 532 (I): N 121.501 121.501 114.070 7.431 RESID 532 (I): HA 3.768 3.768 4.574 -0.806 RESID 532 (I): CA 63.813 63.813 57.829 5.984 RESID 532 (I): H 7.197 7.197 7.736 -0.539 RESID 533 (P): HA 4.169 4.169 4.498 -0.329 RESID 533 (P): CA 64.431 64.431 63.597 0.834 RESID 533 (P): CB 32.238 32.238 30.701 1.536 RESID 534 (Y): HA 4.086 4.086 4.465 -0.379 RESID 534 (Y): CA 60.819 60.819 59.836 0.983 RESID 534 (Y): CB 38.437 38.437 39.138 -0.701 RESID 534 (Y): H 8.066 8.066 8.176 -0.110 RESID 535 (F): HA 4.316 4.316 4.387 -0.071 RESID 535 (F): C 175.669 175.669 176.651 -0.982 RESID 535 (F): CA 58.885 58.885 59.917 -1.032 RESID 535 (F): CB 40.304 40.304 39.686 0.618 RESID 535 (F): H 8.123 8.123 8.494 -0.371 RESID 536 (G): N 107.103 107.103 105.906 1.197 RESID 536 (G): CA 46.510 46.510 44.893 1.617 RESID 536 (G): H 8.031 8.031 8.030 0.001 RESID 537 (P): HA 4.210 4.210 4.605 -0.395 RESID 537 (P): C 175.183 175.183 176.968 -1.785 RESID 537 (P): CA 64.563 64.563 62.748 1.815 RESID 537 (P): CB 31.618 31.618 32.103 -0.485 RESID 538 (A): N 120.228 120.228 122.191 -1.963 RESID 538 (A): HA 4.095 4.095 4.138 -0.043 RESID 538 (A): C 175.268 175.268 178.135 -2.867 RESID 538 (A): CA 54.373 54.373 54.057 0.316 RESID 538 (A): CB 18.694 18.694 18.717 -0.023 RESID 538 (A): H 7.799 7.799 8.577 -0.778 RESID 539 (A): N 120.412 120.412 120.450 -0.038 RESID 539 (A): HA 3.883 3.883 4.028 -0.145 RESID 539 (A): C 175.516 175.516 180.017 -4.501 RESID 539 (A): CA 54.526 54.526 54.409 0.117 RESID 539 (A): CB 18.780 18.780 17.363 1.417 RESID 539 (A): H 8.208 8.208 7.939 0.269 RESID 540 (E): N 116.209 116.209 120.151 -3.942 RESID 540 (E): HA 3.933 3.933 4.039 -0.106 RESID 540 (E): C 176.525 176.525 177.119 -0.594 RESID 540 (E): CA 58.522 58.522 59.212 -0.690 RESID 540 (E): CB 28.907 28.907 29.477 -0.570 RESID 540 (E): H 8.162 8.162 8.839 -0.677 RESID 541 (G): N 107.297 107.297 103.222 4.075 RESID 541 (G): C 178.784 178.784 174.658 4.126 RESID 541 (G): CA 45.692 45.692 44.846 0.846 RESID 541 (G): H 8.033 8.033 8.365 -0.332 RESID 542 (I): N 121.066 121.066 116.609 4.457 RESID 542 (I): HA 3.765 3.765 3.814 -0.049 RESID 542 (I): C 176.804 176.804 175.588 1.216 RESID 542 (I): CA 63.871 63.871 61.904 1.967 RESID 542 (I): CB 38.075 38.075 37.172 0.903 RESID 542 (I): H 7.870 7.870 7.296 0.574 RESID 543 (Y): N 120.347 120.347 118.488 1.859 RESID 543 (Y): HA 4.144 4.144 4.524 -0.380 RESID 543 (Y): C 179.780 179.780 176.271 3.509 RESID 543 (Y): CA 60.629 60.629 58.389 2.240 RESID 543 (Y): CB 38.425 38.425 39.416 -0.991 RESID 543 (Y): H 8.066 8.066 8.078 -0.012 RESID 544 (A): N 119.787 119.787 121.339 -1.552 RESID 544 (A): HA 3.926 3.926 4.398 -0.472 RESID 544 (A): C 175.014 175.014 177.286 -2.272 RESID 544 (A): CA 54.262 54.262 52.909 1.353 RESID 544 (A): CB 18.991 18.991 19.950 -0.959 RESID 544 (A): H 7.910 7.910 7.874 0.036 RESID 545 (E): N 115.906 115.906 118.245 -2.339 RESID 545 (E): HA 4.056 4.056 4.353 -0.297 RESID 545 (E): C 176.541 176.541 177.965 -1.424 RESID 545 (E): CA 56.978 56.978 56.141 0.837 RESID 545 (E): CB 29.625 29.625 31.885 -2.260 RESID 545 (E): H 7.866 7.866 7.540 0.326 RESID 546 (G): N 107.293 107.293 109.240 -1.947 RESID 546 (G): C 180.358 180.358 174.304 6.054 RESID 546 (G): CA 45.645 45.645 46.825 -1.179 RESID 546 (G): H 8.019 8.019 8.386 -0.367 RESID 547 (L): N 121.469 121.469 114.547 6.922 RESID 547 (L): HA 4.147 4.147 4.490 -0.343 RESID 547 (L): C 176.730 176.730 176.448 0.282 RESID 547 (L): CA 55.851 55.851 56.440 -0.589 RESID 547 (L): CB 42.514 42.514 41.847 0.667 RESID 547 (L): H 7.892 7.892 7.622 0.270 RESID 548 (M): N 116.092 116.092 119.289 -3.197 RESID 548 (M): HA 4.218 4.218 4.575 -0.357 RESID 548 (M): C 177.832 177.832 177.377 0.455 RESID 548 (M): CA 55.861 55.861 55.362 0.499 RESID 548 (M): CB 32.338 32.338 32.513 -0.175 RESID 548 (M): H 7.995 7.995 8.266 -0.271 RESID 549 (H): N 116.959 116.959 118.986 -2.027 RESID 549 (H): HA 4.577 4.577 4.628 -0.051 RESID 549 (H): C 179.852 179.852 175.275 4.577 RESID 549 (H): CA 55.656 55.656 57.757 -2.101 RESID 549 (H): CB 28.847 28.847 29.189 -0.343 RESID 549 (H): H 8.074 8.074 8.535 -0.461 RESID 550 (N): N 118.599 118.599 115.008 3.591 RESID 550 (N): HA 4.611 4.611 4.523 0.088 RESID 550 (N): C 178.753 178.753 175.514 3.239 RESID 550 (N): CA 53.651 53.651 53.882 -0.231 RESID 550 (N): CB 38.884 38.884 39.342 -0.458 RESID 550 (N): H 8.235 8.235 7.795 0.440 RESID 551 (Q): N 119.902 119.902 120.003 -0.101 RESID 551 (Q): HA 4.203 4.203 4.302 -0.099 RESID 551 (Q): C 178.390 178.390 175.092 3.298 RESID 551 (Q): CA 56.276 56.276 55.108 1.168 RESID 551 (Q): CB 28.931 28.931 26.009 2.922 RESID 551 (Q): H 8.359 8.359 7.737 0.622 RESID 552 (D): N 119.524 119.524 114.102 5.422 RESID 552 (D): HA 4.448 4.448 4.939 -0.491 RESID 552 (D): C 177.522 177.522 177.360 0.162 RESID 552 (D): CA 54.856 54.856 52.909 1.947 RESID 552 (D): CB 40.814 40.814 40.939 -0.125 RESID 552 (D): H 8.190 8.190 8.480 -0.290 RESID 553 (G): N 108.043 108.043 107.360 0.683 RESID 553 (G): C 179.757 179.757 175.713 4.044 RESID 553 (G): CA 45.626 45.626 45.341 0.285 RESID 553 (G): H 8.130 8.130 8.046 0.084 RESID 554 (L): N 121.485 121.485 123.170 -1.685 RESID 554 (L): HA 4.168 4.168 4.089 0.079 RESID 554 (L): C 176.732 176.732 178.142 -1.410 RESID 554 (L): CA 56.145 56.145 57.859 -1.714 RESID 554 (L): CB 42.513 42.513 42.076 0.437 RESID 554 (L): H 8.081 8.081 7.481 0.600 RESID 555 (I): N 117.390 117.390 118.213 -0.823 RESID 555 (I): HA 3.954 3.954 4.104 -0.150 RESID 555 (I): C 178.242 178.242 176.366 1.876 RESID 555 (I): CA 61.929 61.929 58.689 3.240 RESID 555 (I): CB 38.317 38.317 34.447 3.870 RESID 555 (I): H 7.976 7.976 7.955 0.021 RESID 556 (C): N 119.495 119.495 122.872 -3.377 RESID 556 (C): HA 4.411 4.411 4.166 0.245 RESID 556 (C): C 178.872 178.872 176.677 2.195 RESID 556 (C): CA 56.233 56.233 61.489 -5.256 RESID 556 (C): CB 41.438 41.438 26.292 15.146 RESID 556 (C): H 8.214 8.214 8.342 -0.128 RESID 557 (G): N 108.419 108.419 108.557 -0.138 RESID 557 (G): C 180.393 180.393 175.730 4.663 RESID 557 (G): CA 45.701 45.701 46.876 -1.175 RESID 557 (G): H 8.141 8.141 8.574 -0.433 RESID 558 (L): N 120.318 120.318 117.232 3.086 RESID 558 (L): HA 4.237 4.237 4.095 0.142 RESID 558 (L): C 177.398 177.398 176.933 0.465 RESID 558 (L): CA 55.730 55.730 56.489 -0.759 RESID 558 (L): CB 42.585 42.585 41.924 0.661 RESID 558 (L): H 7.837 7.837 7.495 0.342 RESID 559 (R): N 119.828 119.828 114.058 5.770 RESID 559 (R): HA 4.245 4.245 3.982 0.263 RESID 559 (R): C 179.052 179.052 175.527 3.525 RESID 559 (R): CA 55.773 55.773 56.689 -0.916 RESID 559 (R): CB 31.191 31.191 28.180 3.011 RESID 559 (R): H 8.007 8.007 7.836 0.171 N HA C CA CB H RESID 509 (P): ----- -0.068 0.641 -1.159 -0.453 ----- RESID 510 (K): 7.140 -0.073 2.161 -0.605 0.313 -0.049 RESID 511 (C): -0.408 0.305 6.884 -4.878 16.421 -0.214 RESID 512 (N): 4.686 0.003 ----- 0.824 0.642 0.380 RESID 513 (P): ----- -0.525 1.198 -0.156 0.397 ----- RESID 514 (N): 0.365 -0.122 4.221 -0.412 -0.210 -0.076 RESID 515 (L): -2.079 -0.341 1.311 1.905 1.958 0.301 RESID 516 (H): -1.943 0.044 4.759 -2.204 -1.046 1.006 RESID 517 (Y): 0.119 -0.360 1.359 -1.228 0.668 0.398 RESID 518 (W): 0.627 -0.021 1.253 -1.114 -0.855 -0.688 RESID 519 (T): 2.780 0.589 4.285 -3.507 2.278 -0.185 RESID 520 (T): -1.634 -0.094 3.450 -2.130 0.988 -0.522 RESID 521 (Q): -0.026 0.026 1.561 -2.841 0.252 -0.403 RESID 522 (D): 2.550 -0.136 0.744 -0.229 -0.366 0.474 RESID 523 (E): 1.635 0.140 0.108 -1.049 -0.418 0.523 RESID 524 (G): 4.185 ----- 6.366 1.160 ----- 0.778 RESID 525 (A): -0.854 -0.174 -0.607 -0.073 -0.981 0.161 RESID 526 (A): -0.202 -0.437 -0.178 0.668 -0.813 0.168 RESID 527 (I): 4.233 -0.160 0.959 2.017 1.290 0.353 RESID 528 (G): 0.662 ----- 5.055 -0.405 ----- -0.201 RESID 529 (L): 4.756 -0.436 0.576 -0.678 0.343 0.911 RESID 530 (A): 0.747 -0.505 -1.554 1.946 -0.458 0.309 RESID 531 (W): -6.479 -0.274 3.247 1.214 2.236 -1.384 RESID 532 (I): 7.431 -0.806 ----- 5.984 ----- -0.539 RESID 533 (P): ----- -0.329 ----- 0.834 1.536 ----- RESID 534 (Y): ----- -0.379 ----- 0.983 -0.701 -0.110 RESID 535 (F): ----- -0.071 -0.982 -1.032 0.618 -0.371 RESID 536 (G): 1.197 ----- ----- 1.617 ----- 0.001 RESID 537 (P): ----- -0.395 -1.785 1.815 -0.485 ----- RESID 538 (A): -1.963 -0.043 -2.867 0.316 -0.023 -0.778 RESID 539 (A): -0.038 -0.145 -4.501 0.117 1.417 0.269 RESID 540 (E): -3.942 -0.106 -0.594 -0.690 -0.570 -0.677 RESID 541 (G): 4.075 ----- 4.126 0.846 ----- -0.332 RESID 542 (I): 4.457 -0.049 1.216 1.967 0.903 0.574 RESID 543 (Y): 1.859 -0.380 3.509 2.240 -0.991 -0.012 RESID 544 (A): -1.552 -0.472 -2.272 1.353 -0.959 0.036 RESID 545 (E): -2.339 -0.297 -1.424 0.837 -2.260 0.326 RESID 546 (G): -1.947 ----- 6.054 -1.179 ----- -0.367 RESID 547 (L): 6.922 -0.343 0.282 -0.589 0.667 0.270 RESID 548 (M): -3.197 -0.357 0.455 0.499 -0.175 -0.271 RESID 549 (H): -2.027 -0.051 4.577 -2.101 -0.343 -0.461 RESID 550 (N): 3.591 0.088 3.239 -0.231 -0.458 0.440 RESID 551 (Q): -0.101 -0.099 3.298 1.168 2.922 0.622 RESID 552 (D): 5.422 -0.491 0.162 1.947 -0.125 -0.290 RESID 553 (G): 0.683 ----- 4.044 0.285 ----- 0.084 RESID 554 (L): -1.685 0.079 -1.410 -1.714 0.437 0.600 RESID 555 (I): -0.823 -0.150 1.876 3.240 3.870 0.021 RESID 556 (C): -3.377 0.245 2.195 -5.256 15.146 -0.128 RESID 557 (G): -0.138 ----- 4.663 -1.175 ----- -0.433 RESID 558 (L): 3.086 0.142 0.465 -0.759 0.661 0.342 RESID 559 (R): 5.770 0.263 3.525 -0.916 3.011 0.171 DATA CS_STAT_INFO N RMS: 3.283 ppm Count: 46 Average Difference: -0.886 +/- 3.196 ppm DATA CS_STAT_INFO HA RMS: 0.301 ppm Count: 45 Average Difference: 0.155 +/- 0.261 ppm DATA CS_STAT_INFO C RMS: 3.039 ppm Count: 46 Average Difference: -1.645 +/- 2.584 ppm DATA CS_STAT_INFO CA RMS: 1.903 ppm Count: 52 Average Difference: 0.056 +/- 1.921 ppm DATA CS_STAT_INFO CB RMS: 3.596 ppm Count: 44 Average Difference: -1.050 +/- 3.479 ppm DATA CS_STAT_INFO HN RMS: 0.469 ppm Count: 48 Average Difference: -0.019 +/- 0.474 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.470 0.251 RESID 508 (Q): HA 4.607 4.607 4.669 -0.062 RESID 508 (Q): CA 53.627 53.627 54.299 -0.672 RESID 508 (Q): CB 28.849 28.849 29.358 -0.509 RESID 508 (Q): H 8.575 8.575 8.495 0.080 RESID 509 (P): HA 4.329 4.329 4.365 -0.036 RESID 509 (P): C 177.740 177.740 177.297 0.443 RESID 509 (P): CA 63.094 63.094 64.035 -0.941 RESID 509 (P): CB 32.083 32.083 32.361 -0.279 RESID 510 (K): N 121.228 121.228 113.349 7.879 RESID 510 (K): HA 4.233 4.233 4.310 -0.077 RESID 510 (K): C 177.951 177.951 175.896 2.055 RESID 510 (K): CA 55.910 55.910 56.491 -0.581 RESID 510 (K): CB 32.985 32.985 32.766 0.219 RESID 510 (K): H 8.330 8.330 8.330 0.000 RESID 511 (C): N 119.374 119.374 120.169 -0.795 RESID 511 (C): HA 4.562 4.562 4.287 0.275 RESID 511 (C): C 180.885 180.885 173.741 7.144 RESID 511 (C): CA 55.085 55.085 59.746 -4.661 RESID 511 (C): CB 41.809 41.809 25.127 16.682 RESID 511 (C): H 8.284 8.284 8.326 -0.042 RESID 512 (N): N 122.292 122.292 118.421 3.871 RESID 512 (N): HA 4.898 4.898 4.994 -0.096 RESID 512 (N): CA 50.921 50.921 51.239 -0.318 RESID 512 (N): CB 39.105 39.105 39.873 -0.769 RESID 512 (N): H 8.614 8.614 8.243 0.371 RESID 513 (P): HA 4.294 4.294 4.755 -0.461 RESID 513 (P): C 177.920 177.920 177.197 0.723 RESID 513 (P): CA 63.373 63.373 63.749 -0.376 RESID 513 (P): CB 31.880 31.880 32.124 -0.244 RESID 514 (N): N 117.476 117.476 118.845 -1.369 RESID 514 (N): HA 4.557 4.557 4.438 0.119 RESID 514 (N): C 179.369 179.369 175.954 3.415 RESID 514 (N): CA 53.454 53.454 55.121 -1.667 RESID 514 (N): CB 38.954 38.954 38.084 0.870 RESID 514 (N): H 8.285 8.285 8.618 -0.333 RESID 515 (L): N 121.054 121.054 121.002 0.052 RESID 515 (L): HA 4.154 4.154 4.168 -0.014 RESID 515 (L): C 177.719 177.719 175.902 1.817 RESID 515 (L): CA 55.268 55.268 53.193 2.075 RESID 515 (L): CB 42.079 42.079 39.498 2.581 RESID 515 (L): H 7.770 7.770 7.342 0.428 RESID 516 (H): N 117.461 117.461 121.190 -3.729 RESID 516 (H): HA 4.451 4.451 4.273 0.178 RESID 516 (H): C 179.871 179.871 175.098 4.773 RESID 516 (H): CA 55.414 55.414 57.862 -2.448 RESID 516 (H): CB 28.867 28.867 30.559 -1.692 RESID 516 (H): H 8.126 8.126 7.106 1.020 RESID 517 (Y): N 120.302 120.302 115.873 4.429 RESID 517 (Y): HA 4.222 4.222 4.270 -0.048 RESID 517 (Y): C 178.883 178.883 175.932 2.951 RESID 517 (Y): CA 59.410 59.410 59.628 -0.218 RESID 517 (Y): CB 38.843 38.843 37.966 0.877 RESID 517 (Y): H 8.101 8.101 7.770 0.331 RESID 518 (W): N 118.660 118.660 113.411 5.249 RESID 518 (W): HA 4.569 4.569 5.100 -0.531 RESID 518 (W): C 178.468 178.468 176.237 2.231 RESID 518 (W): CA 57.501 57.501 54.981 2.520 RESID 518 (W): CB 29.619 29.619 32.148 -2.529 RESID 518 (W): H 7.665 7.665 6.981 0.684 RESID 519 (T): N 112.373 112.373 112.870 -0.497 RESID 519 (T): HA 4.351 4.351 3.536 0.815 RESID 519 (T): C 179.594 179.594 175.602 3.992 RESID 519 (T): CA 61.654 61.654 65.318 -3.664 RESID 519 (T): CB 69.859 69.859 66.866 2.993 RESID 519 (T): H 7.894 7.894 7.386 0.508 RESID 520 (T): N 114.438 114.438 116.025 -1.587 RESID 520 (T): HA 4.256 4.256 4.560 -0.304 RESID 520 (T): C 179.419 179.419 176.142 3.277 RESID 520 (T): CA 62.019 62.019 64.214 -2.195 RESID 520 (T): CB 69.709 69.709 69.101 0.608 RESID 520 (T): H 7.957 7.957 8.547 -0.590 RESID 521 (Q): N 121.453 121.453 122.007 -0.554 RESID 521 (Q): HA 4.175 4.175 4.198 -0.023 RESID 521 (Q): C 178.345 178.345 176.594 1.751 RESID 521 (Q): CA 56.302 56.302 58.271 -1.969 RESID 521 (Q): CB 29.118 29.118 28.708 0.410 RESID 521 (Q): H 8.224 8.224 8.690 -0.466 RESID 522 (D): N 120.227 120.227 117.706 2.521 RESID 522 (D): HA 4.461 4.461 4.671 -0.210 RESID 522 (D): C 177.838 177.838 177.117 0.721 RESID 522 (D): CA 54.741 54.741 54.956 -0.215 RESID 522 (D): CB 40.847 40.847 40.878 -0.031 RESID 522 (D): H 8.155 8.155 7.853 0.302 RESID 523 (E): N 120.511 120.511 119.603 0.908 RESID 523 (E): HA 4.102 4.102 4.091 0.011 RESID 523 (E): C 177.165 177.165 177.088 0.077 RESID 523 (E): CA 57.161 57.161 58.365 -1.204 RESID 523 (E): CB 29.153 29.153 29.475 -0.322 RESID 523 (E): H 8.250 8.250 7.879 0.371 RESID 524 (G): N 108.395 108.395 106.450 1.945 RESID 524 (G): C 179.999 179.999 173.562 6.437 RESID 524 (G): CA 45.791 45.791 44.618 1.173 RESID 524 (G): H 8.308 8.308 7.785 0.523 RESID 525 (A): N 123.026 123.026 123.382 -0.356 RESID 525 (A): HA 4.139 4.139 4.634 -0.495 RESID 525 (A): C 176.642 176.642 177.446 -0.804 RESID 525 (A): CA 52.706 52.706 52.642 0.064 RESID 525 (A): CB 19.148 19.148 19.916 -0.768 RESID 525 (A): H 7.884 7.884 7.837 0.047 RESID 526 (A): N 121.593 121.593 121.911 -0.318 RESID 526 (A): HA 4.164 4.164 4.735 -0.571 RESID 526 (A): C 176.320 176.320 177.446 -1.126 RESID 526 (A): CA 52.788 52.788 52.260 0.528 RESID 526 (A): CB 19.055 19.055 19.807 -0.752 RESID 526 (A): H 8.027 8.027 7.883 0.144 RESID 527 (I): N 117.907 117.907 114.420 3.487 RESID 527 (I): HA 3.874 3.874 4.226 -0.352 RESID 527 (I): C 177.983 177.983 177.083 0.900 RESID 527 (I): CA 61.894 61.894 60.518 1.376 RESID 527 (I): CB 38.485 38.485 37.617 0.869 RESID 527 (I): H 7.913 7.913 7.767 0.146 RESID 528 (G): N 109.328 109.328 108.809 0.519 RESID 528 (G): C 180.040 180.040 175.395 4.645 RESID 528 (G): CA 45.877 45.877 46.981 -1.104 RESID 528 (G): H 8.045 8.045 8.552 -0.507 RESID 529 (L): N 119.297 119.297 116.825 2.472 RESID 529 (L): HA 4.076 4.076 4.776 -0.700 RESID 529 (L): C 177.413 177.413 177.443 -0.030 RESID 529 (L): CA 55.759 55.759 56.029 -0.270 RESID 529 (L): CB 42.321 42.321 42.417 -0.096 RESID 529 (L): H 8.083 8.083 7.627 0.456 RESID 530 (A): N 120.355 120.355 120.114 0.241 RESID 530 (A): HA 4.035 4.035 4.553 -0.518 RESID 530 (A): C 177.142 177.142 178.703 -1.561 RESID 530 (A): CA 53.814 53.814 51.604 2.210 RESID 530 (A): CB 18.780 18.780 19.250 -0.470 RESID 530 (A): H 8.015 8.015 7.765 0.250 RESID 531 (W): N 114.575 114.575 123.576 -9.001 RESID 531 (W): HA 4.589 4.589 4.578 0.011 RESID 531 (W): C 177.968 177.968 174.921 3.047 RESID 531 (W): CA 56.378 56.378 58.379 -2.001 RESID 531 (W): CB 29.409 29.409 28.776 0.633 RESID 531 (W): H 7.398 7.398 8.327 -0.929 RESID 532 (I): N 121.501 121.501 113.236 8.265 RESID 532 (I): HA 3.768 3.768 4.316 -0.548 RESID 532 (I): CA 63.813 63.813 57.564 6.249 RESID 532 (I): H 7.197 7.197 7.651 -0.454 RESID 533 (P): HA 4.169 4.169 4.392 -0.223 RESID 533 (P): CA 64.431 64.431 63.608 0.823 RESID 533 (P): CB 32.238 32.238 31.337 0.901 RESID 534 (Y): HA 4.086 4.086 4.337 -0.251 RESID 534 (Y): CA 60.819 60.819 59.985 0.834 RESID 534 (Y): CB 38.437 38.437 39.214 -0.777 RESID 534 (Y): H 8.066 8.066 8.648 -0.582 RESID 535 (F): HA 4.316 4.316 4.616 -0.300 RESID 535 (F): C 175.669 175.669 176.568 -0.899 RESID 535 (F): CA 58.885 58.885 58.344 0.541 RESID 535 (F): CB 40.304 40.304 39.793 0.511 RESID 535 (F): H 8.123 8.123 8.346 -0.223 RESID 536 (G): N 107.103 107.103 109.299 -2.196 RESID 536 (G): CA 46.510 46.510 43.774 2.736 RESID 536 (G): H 8.031 8.031 8.025 0.006 RESID 537 (P): HA 4.210 4.210 4.328 -0.118 RESID 537 (P): C 175.183 175.183 176.865 -1.682 RESID 537 (P): CA 64.563 64.563 62.561 2.002 RESID 537 (P): CB 31.618 31.618 32.471 -0.853 RESID 538 (A): N 120.228 120.228 121.685 -1.457 RESID 538 (A): HA 4.095 4.095 4.008 0.087 RESID 538 (A): C 175.268 175.268 179.539 -4.271 RESID 538 (A): CA 54.373 54.373 54.913 -0.540 RESID 538 (A): CB 18.694 18.694 18.361 0.333 RESID 538 (A): H 7.799 7.799 8.245 -0.446 RESID 539 (A): N 120.412 120.412 118.369 2.043 RESID 539 (A): HA 3.883 3.883 4.132 -0.249 RESID 539 (A): C 175.516 175.516 179.658 -4.142 RESID 539 (A): CA 54.526 54.526 54.572 -0.045 RESID 539 (A): CB 18.780 18.780 16.997 1.783 RESID 539 (A): H 8.208 8.208 8.437 -0.229 RESID 540 (E): N 116.209 116.209 119.808 -3.599 RESID 540 (E): HA 3.933 3.933 4.115 -0.182 RESID 540 (E): C 176.525 176.525 177.285 -0.760 RESID 540 (E): CA 58.522 58.522 59.149 -0.627 RESID 540 (E): CB 28.907 28.907 29.616 -0.710 RESID 540 (E): H 8.162 8.162 8.646 -0.484 RESID 541 (G): N 107.297 107.297 104.205 3.092 RESID 541 (G): C 178.784 178.784 174.857 3.927 RESID 541 (G): CA 45.692 45.692 45.167 0.525 RESID 541 (G): H 8.033 8.033 8.516 -0.483 RESID 542 (I): N 121.066 121.066 118.123 2.943 RESID 542 (I): HA 3.765 3.765 3.482 0.283 RESID 542 (I): C 176.804 176.804 176.237 0.567 RESID 542 (I): CA 63.871 63.871 62.265 1.606 RESID 542 (I): CB 38.075 38.075 37.542 0.533 RESID 542 (I): H 7.870 7.870 7.704 0.166 RESID 543 (Y): N 120.347 120.347 119.451 0.896 RESID 543 (Y): HA 4.144 4.144 4.567 -0.423 RESID 543 (Y): C 179.780 179.780 175.993 3.787 RESID 543 (Y): CA 60.629 60.629 59.013 1.616 RESID 543 (Y): CB 38.425 38.425 40.203 -1.778 RESID 543 (Y): H 8.066 8.066 8.151 -0.085 RESID 544 (A): N 119.787 119.787 122.104 -2.317 RESID 544 (A): HA 3.926 3.926 4.387 -0.461 RESID 544 (A): C 175.014 175.014 177.542 -2.528 RESID 544 (A): CA 54.262 54.262 53.500 0.762 RESID 544 (A): CB 18.991 18.991 19.657 -0.666 RESID 544 (A): H 7.910 7.910 8.005 -0.095 RESID 545 (E): N 115.906 115.906 118.350 -2.444 RESID 545 (E): HA 4.056 4.056 4.434 -0.378 RESID 545 (E): C 176.541 176.541 177.984 -1.443 RESID 545 (E): CA 56.978 56.978 55.998 0.980 RESID 545 (E): CB 29.625 29.625 32.114 -2.489 RESID 545 (E): H 7.866 7.866 7.865 0.001 RESID 546 (G): N 107.293 107.293 109.015 -1.722 RESID 546 (G): C 180.358 180.358 174.252 6.106 RESID 546 (G): CA 45.645 45.645 46.794 -1.149 RESID 546 (G): H 8.019 8.019 8.103 -0.084 RESID 547 (L): N 121.469 121.469 113.994 7.475 RESID 547 (L): HA 4.147 4.147 4.615 -0.468 RESID 547 (L): C 176.730 176.730 176.454 0.276 RESID 547 (L): CA 55.851 55.851 56.510 -0.659 RESID 547 (L): CB 42.514 42.514 41.782 0.732 RESID 547 (L): H 7.892 7.892 7.812 0.080 RESID 548 (M): N 116.092 116.092 119.906 -3.814 RESID 548 (M): HA 4.218 4.218 4.528 -0.310 RESID 548 (M): C 177.832 177.832 177.527 0.305 RESID 548 (M): CA 55.861 55.861 56.496 -0.635 RESID 548 (M): CB 32.338 32.338 32.579 -0.241 RESID 548 (M): H 7.995 7.995 8.406 -0.411 RESID 549 (H): N 116.959 116.959 115.243 1.716 RESID 549 (H): HA 4.577 4.577 4.616 -0.039 RESID 549 (H): C 179.852 179.852 175.268 4.584 RESID 549 (H): CA 55.656 55.656 56.820 -1.164 RESID 549 (H): CB 28.847 28.847 28.445 0.402 RESID 549 (H): H 8.074 8.074 8.637 -0.563 RESID 550 (N): N 118.599 118.599 115.979 2.620 RESID 550 (N): HA 4.611 4.611 4.800 -0.189 RESID 550 (N): C 178.753 178.753 175.708 3.045 RESID 550 (N): CA 53.651 53.651 53.050 0.601 RESID 550 (N): CB 38.884 38.884 39.627 -0.744 RESID 550 (N): H 8.235 8.235 7.531 0.704 RESID 551 (Q): N 119.902 119.902 119.426 0.476 RESID 551 (Q): HA 4.203 4.203 4.197 0.006 RESID 551 (Q): C 178.390 178.390 175.137 3.253 RESID 551 (Q): CA 56.276 56.276 56.078 0.199 RESID 551 (Q): CB 28.931 28.931 26.457 2.474 RESID 551 (Q): H 8.359 8.359 7.597 0.762 RESID 552 (D): N 119.524 119.524 118.173 1.351 RESID 552 (D): HA 4.448 4.448 4.989 -0.541 RESID 552 (D): C 177.522 177.522 176.217 1.305 RESID 552 (D): CA 54.856 54.856 53.000 1.856 RESID 552 (D): CB 40.814 40.814 41.979 -1.165 RESID 552 (D): H 8.190 8.190 8.233 -0.043 RESID 553 (G): N 108.043 108.043 106.907 1.136 RESID 553 (G): C 179.757 179.757 175.377 4.380 RESID 553 (G): CA 45.626 45.626 45.561 0.065 RESID 553 (G): H 8.130 8.130 7.950 0.180 RESID 554 (L): N 121.485 121.485 122.911 -1.426 RESID 554 (L): HA 4.168 4.168 4.031 0.137 RESID 554 (L): C 176.732 176.732 177.947 -1.215 RESID 554 (L): CA 56.145 56.145 57.854 -1.709 RESID 554 (L): CB 42.513 42.513 41.913 0.600 RESID 554 (L): H 8.081 8.081 7.820 0.261 RESID 555 (I): N 117.390 117.390 118.131 -0.741 RESID 555 (I): HA 3.954 3.954 4.158 -0.204 RESID 555 (I): C 178.242 178.242 175.972 2.270 RESID 555 (I): CA 61.929 61.929 58.566 3.363 RESID 555 (I): CB 38.317 38.317 34.532 3.785 RESID 555 (I): H 7.976 7.976 7.770 0.206 RESID 556 (C): N 119.495 119.495 121.321 -1.826 RESID 556 (C): HA 4.411 4.411 4.291 0.120 RESID 556 (C): C 178.872 178.872 176.552 2.320 RESID 556 (C): CA 56.233 56.233 61.533 -5.300 RESID 556 (C): CB 41.438 41.438 26.461 14.977 RESID 556 (C): H 8.214 8.214 7.791 0.423 RESID 557 (G): N 108.419 108.419 107.751 0.668 RESID 557 (G): C 180.393 180.393 175.588 4.805 RESID 557 (G): CA 45.701 45.701 45.989 -0.288 RESID 557 (G): H 8.141 8.141 8.435 -0.294 RESID 558 (L): N 120.318 120.318 117.463 2.855 RESID 558 (L): HA 4.237 4.237 4.415 -0.178 RESID 558 (L): C 177.398 177.398 177.011 0.387 RESID 558 (L): CA 55.730 55.730 54.775 0.955 RESID 558 (L): CB 42.585 42.585 40.188 2.397 RESID 558 (L): H 7.837 7.837 7.247 0.590 RESID 559 (R): N 119.828 119.828 119.299 0.529 RESID 559 (R): HA 4.245 4.245 4.217 0.028 RESID 559 (R): C 179.052 179.052 176.207 2.845 RESID 559 (R): CA 55.773 55.773 56.198 -0.425 RESID 559 (R): CB 31.191 31.191 30.045 1.146 RESID 559 (R): H 8.007 8.007 7.766 0.241 N HA C CA CB H RESID 509 (P): ----- -0.036 0.443 -0.941 -0.279 ----- RESID 510 (K): 7.879 -0.077 2.055 -0.581 0.219 0.000 RESID 511 (C): -0.795 0.275 7.144 -4.661 16.682 -0.042 RESID 512 (N): 3.871 -0.096 ----- -0.318 -0.769 0.371 RESID 513 (P): ----- -0.461 0.723 -0.376 -0.244 ----- RESID 514 (N): -1.369 0.119 3.415 -1.667 0.870 -0.333 RESID 515 (L): 0.052 -0.014 1.817 2.075 2.581 0.428 RESID 516 (H): -3.729 0.178 4.773 -2.448 -1.692 1.020 RESID 517 (Y): 4.429 -0.048 2.951 -0.218 0.877 0.331 RESID 518 (W): 5.249 -0.531 2.231 2.520 -2.529 0.684 RESID 519 (T): -0.497 0.815 3.992 -3.664 2.993 0.508 RESID 520 (T): -1.587 -0.304 3.277 -2.195 0.608 -0.590 RESID 521 (Q): -0.554 -0.023 1.751 -1.969 0.410 -0.466 RESID 522 (D): 2.521 -0.210 0.721 -0.215 -0.031 0.302 RESID 523 (E): 0.908 0.011 0.077 -1.204 -0.322 0.371 RESID 524 (G): 1.945 ----- 6.437 1.173 ----- 0.523 RESID 525 (A): -0.356 -0.495 -0.804 0.064 -0.768 0.047 RESID 526 (A): -0.318 -0.571 -1.126 0.528 -0.752 0.144 RESID 527 (I): 3.487 -0.352 0.900 1.376 0.869 0.146 RESID 528 (G): 0.519 ----- 4.645 -1.104 ----- -0.507 RESID 529 (L): 2.472 -0.700 -0.030 -0.270 -0.096 0.456 RESID 530 (A): 0.241 -0.518 -1.561 2.210 -0.470 0.250 RESID 531 (W): -9.001 0.011 3.047 -2.001 0.633 -0.929 RESID 532 (I): 8.265 -0.548 ----- 6.249 ----- -0.454 RESID 533 (P): ----- -0.223 ----- 0.823 0.901 ----- RESID 534 (Y): ----- -0.251 ----- 0.834 -0.777 -0.582 RESID 535 (F): ----- -0.300 -0.899 0.541 0.511 -0.223 RESID 536 (G): -2.196 ----- ----- 2.736 ----- 0.006 RESID 537 (P): ----- -0.118 -1.682 2.002 -0.853 ----- RESID 538 (A): -1.457 0.087 -4.271 -0.540 0.333 -0.446 RESID 539 (A): 2.043 -0.249 -4.142 -0.045 1.783 -0.229 RESID 540 (E): -3.599 -0.182 -0.760 -0.627 -0.710 -0.484 RESID 541 (G): 3.092 ----- 3.927 0.525 ----- -0.483 RESID 542 (I): 2.943 0.283 0.567 1.606 0.533 0.166 RESID 543 (Y): 0.896 -0.423 3.787 1.616 -1.778 -0.085 RESID 544 (A): -2.317 -0.461 -2.528 0.762 -0.666 -0.095 RESID 545 (E): -2.444 -0.378 -1.443 0.980 -2.489 0.001 RESID 546 (G): -1.722 ----- 6.106 -1.149 ----- -0.084 RESID 547 (L): 7.475 -0.468 0.276 -0.659 0.732 0.080 RESID 548 (M): -3.814 -0.310 0.305 -0.635 -0.241 -0.411 RESID 549 (H): 1.716 -0.039 4.584 -1.164 0.402 -0.563 RESID 550 (N): 2.620 -0.189 3.045 0.601 -0.744 0.704 RESID 551 (Q): 0.476 0.006 3.253 0.199 2.474 0.762 RESID 552 (D): 1.351 -0.541 1.305 1.856 -1.165 -0.043 RESID 553 (G): 1.136 ----- 4.380 0.065 ----- 0.180 RESID 554 (L): -1.426 0.137 -1.215 -1.709 0.600 0.261 RESID 555 (I): -0.741 -0.204 2.270 3.363 3.785 0.206 RESID 556 (C): -1.826 0.120 2.320 -5.300 14.977 0.423 RESID 557 (G): 0.668 ----- 4.805 -0.288 ----- -0.294 RESID 558 (L): 2.855 -0.178 0.387 0.955 2.397 0.590 RESID 559 (R): 0.529 0.028 2.845 -0.425 1.146 0.241 DATA CS_STAT_INFO N RMS: 3.226 ppm Count: 46 Average Difference: -0.655 +/- 3.193 ppm DATA CS_STAT_INFO HA RMS: 0.329 ppm Count: 45 Average Difference: 0.166 +/- 0.287 ppm DATA CS_STAT_INFO C RMS: 3.078 ppm Count: 46 Average Difference: -1.611 +/- 2.652 ppm DATA CS_STAT_INFO CA RMS: 1.918 ppm Count: 52 Average Difference: 0.027 +/- 1.936 ppm DATA CS_STAT_INFO CB RMS: 3.631 ppm Count: 44 Average Difference: -0.896 +/- 3.559 ppm DATA CS_STAT_INFO HN RMS: 0.422 ppm Count: 48 Average Difference: -0.040 +/- 0.425 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.753 -0.032 RESID 508 (Q): HA 4.607 4.607 4.625 -0.018 RESID 508 (Q): CA 53.627 53.627 54.265 -0.638 RESID 508 (Q): CB 28.849 28.849 28.940 -0.091 RESID 508 (Q): H 8.575 8.575 8.496 0.079 RESID 509 (P): HA 4.329 4.329 4.307 0.022 RESID 509 (P): C 177.740 177.740 176.863 0.877 RESID 509 (P): CA 63.094 63.094 64.239 -1.145 RESID 509 (P): CB 32.083 32.083 32.353 -0.270 RESID 510 (K): N 121.228 121.228 113.430 7.798 RESID 510 (K): HA 4.233 4.233 4.284 -0.051 RESID 510 (K): C 177.951 177.951 175.602 2.349 RESID 510 (K): CA 55.910 55.910 56.516 -0.606 RESID 510 (K): CB 32.985 32.985 32.487 0.498 RESID 510 (K): H 8.330 8.330 8.396 -0.066 RESID 511 (C): N 119.374 119.374 119.252 0.122 RESID 511 (C): HA 4.562 4.562 4.397 0.165 RESID 511 (C): C 180.885 180.885 174.158 6.727 RESID 511 (C): CA 55.085 55.085 59.907 -4.822 RESID 511 (C): CB 41.809 41.809 25.188 16.621 RESID 511 (C): H 8.284 8.284 8.446 -0.162 RESID 512 (N): N 122.292 122.292 119.441 2.851 RESID 512 (N): HA 4.898 4.898 5.032 -0.134 RESID 512 (N): CA 50.921 50.921 51.498 -0.577 RESID 512 (N): CB 39.105 39.105 39.728 -0.624 RESID 512 (N): H 8.614 8.614 8.374 0.240 RESID 513 (P): HA 4.294 4.294 4.800 -0.506 RESID 513 (P): C 177.920 177.920 176.451 1.469 RESID 513 (P): CA 63.373 63.373 63.315 0.058 RESID 513 (P): CB 31.880 31.880 31.508 0.372 RESID 514 (N): N 117.476 117.476 117.493 -0.017 RESID 514 (N): HA 4.557 4.557 4.678 -0.121 RESID 514 (N): C 179.369 179.369 175.423 3.946 RESID 514 (N): CA 53.454 53.454 54.035 -0.581 RESID 514 (N): CB 38.954 38.954 39.064 -0.110 RESID 514 (N): H 8.285 8.285 8.438 -0.153 RESID 515 (L): N 121.054 121.054 122.774 -1.720 RESID 515 (L): HA 4.154 4.154 4.500 -0.346 RESID 515 (L): C 177.719 177.719 175.929 1.790 RESID 515 (L): CA 55.268 55.268 53.849 1.419 RESID 515 (L): CB 42.079 42.079 40.422 1.657 RESID 515 (L): H 7.770 7.770 7.486 0.284 RESID 516 (H): N 117.461 117.461 121.162 -3.701 RESID 516 (H): HA 4.451 4.451 4.277 0.174 RESID 516 (H): C 179.871 179.871 175.319 4.552 RESID 516 (H): CA 55.414 55.414 58.253 -2.839 RESID 516 (H): CB 28.867 28.867 30.134 -1.267 RESID 516 (H): H 8.126 8.126 7.729 0.397 RESID 517 (Y): N 120.302 120.302 118.119 2.183 RESID 517 (Y): HA 4.222 4.222 4.550 -0.328 RESID 517 (Y): C 178.883 178.883 176.947 1.936 RESID 517 (Y): CA 59.410 59.410 60.138 -0.728 RESID 517 (Y): CB 38.843 38.843 38.154 0.689 RESID 517 (Y): H 8.101 8.101 7.872 0.229 RESID 518 (W): N 118.660 118.660 118.611 0.049 RESID 518 (W): HA 4.569 4.569 4.582 -0.013 RESID 518 (W): C 178.468 178.468 177.744 0.724 RESID 518 (W): CA 57.501 57.501 57.976 -0.475 RESID 518 (W): CB 29.619 29.619 30.875 -1.256 RESID 518 (W): H 7.665 7.665 8.302 -0.637 RESID 519 (T): N 112.373 112.373 109.568 2.805 RESID 519 (T): HA 4.351 4.351 3.743 0.608 RESID 519 (T): C 179.594 179.594 175.212 4.382 RESID 519 (T): CA 61.654 61.654 65.260 -3.606 RESID 519 (T): CB 69.859 69.859 67.285 2.574 RESID 519 (T): H 7.894 7.894 8.174 -0.280 RESID 520 (T): N 114.438 114.438 117.284 -2.846 RESID 520 (T): HA 4.256 4.256 4.335 -0.079 RESID 520 (T): C 179.419 179.419 175.764 3.655 RESID 520 (T): CA 62.019 62.019 64.085 -2.066 RESID 520 (T): CB 69.709 69.709 68.400 1.309 RESID 520 (T): H 7.957 7.957 8.621 -0.664 RESID 521 (Q): N 121.453 121.453 122.178 -0.725 RESID 521 (Q): HA 4.175 4.175 4.152 0.023 RESID 521 (Q): C 178.345 178.345 177.005 1.340 RESID 521 (Q): CA 56.302 56.302 58.441 -2.139 RESID 521 (Q): CB 29.118 29.118 28.985 0.133 RESID 521 (Q): H 8.224 8.224 8.565 -0.341 RESID 522 (D): N 120.227 120.227 117.508 2.719 RESID 522 (D): HA 4.461 4.461 4.456 0.005 RESID 522 (D): C 177.838 177.838 176.646 1.192 RESID 522 (D): CA 54.741 54.741 54.656 0.085 RESID 522 (D): CB 40.847 40.847 41.078 -0.231 RESID 522 (D): H 8.155 8.155 7.749 0.406 RESID 523 (E): N 120.511 120.511 118.459 2.052 RESID 523 (E): HA 4.102 4.102 3.548 0.554 RESID 523 (E): C 177.165 177.165 176.754 0.411 RESID 523 (E): CA 57.161 57.161 57.684 -0.524 RESID 523 (E): CB 29.153 29.153 29.502 -0.349 RESID 523 (E): H 8.250 8.250 7.581 0.669 RESID 524 (G): N 108.395 108.395 103.505 4.890 RESID 524 (G): C 179.999 179.999 173.578 6.421 RESID 524 (G): CA 45.791 45.791 44.590 1.202 RESID 524 (G): H 8.308 8.308 7.393 0.915 RESID 525 (A): N 123.026 123.026 123.465 -0.439 RESID 525 (A): HA 4.139 4.139 4.280 -0.141 RESID 525 (A): C 176.642 176.642 177.261 -0.619 RESID 525 (A): CA 52.706 52.706 52.776 -0.070 RESID 525 (A): CB 19.148 19.148 20.126 -0.978 RESID 525 (A): H 7.884 7.884 7.646 0.238 RESID 526 (A): N 121.593 121.593 121.237 0.356 RESID 526 (A): HA 4.164 4.164 4.674 -0.510 RESID 526 (A): C 176.320 176.320 176.406 -0.086 RESID 526 (A): CA 52.788 52.788 51.662 1.126 RESID 526 (A): CB 19.055 19.055 19.899 -0.844 RESID 526 (A): H 8.027 8.027 8.109 -0.082 RESID 527 (I): N 117.907 117.907 114.194 3.713 RESID 527 (I): HA 3.874 3.874 4.135 -0.261 RESID 527 (I): C 177.983 177.983 177.037 0.946 RESID 527 (I): CA 61.894 61.894 60.293 1.601 RESID 527 (I): CB 38.485 38.485 37.727 0.758 RESID 527 (I): H 7.913 7.913 7.599 0.314 RESID 528 (G): N 109.328 109.328 108.581 0.747 RESID 528 (G): C 180.040 180.040 174.925 5.115 RESID 528 (G): CA 45.877 45.877 46.189 -0.312 RESID 528 (G): H 8.045 8.045 8.314 -0.269 RESID 529 (L): N 119.297 119.297 115.018 4.279 RESID 529 (L): HA 4.076 4.076 4.601 -0.525 RESID 529 (L): C 177.413 177.413 177.300 0.113 RESID 529 (L): CA 55.759 55.759 55.329 0.430 RESID 529 (L): CB 42.321 42.321 41.280 1.041 RESID 529 (L): H 8.083 8.083 7.322 0.761 RESID 530 (A): N 120.355 120.355 120.053 0.302 RESID 530 (A): HA 4.035 4.035 4.584 -0.549 RESID 530 (A): C 177.142 177.142 179.112 -1.970 RESID 530 (A): CA 53.814 53.814 52.237 1.577 RESID 530 (A): CB 18.780 18.780 19.731 -0.951 RESID 530 (A): H 8.015 8.015 7.308 0.707 RESID 531 (W): N 114.575 114.575 121.154 -6.579 RESID 531 (W): HA 4.589 4.589 4.670 -0.081 RESID 531 (W): C 177.968 177.968 174.713 3.255 RESID 531 (W): CA 56.378 56.378 55.316 1.062 RESID 531 (W): CB 29.409 29.409 27.159 2.250 RESID 531 (W): H 7.398 7.398 8.419 -1.021 RESID 532 (I): N 121.501 121.501 114.274 7.227 RESID 532 (I): HA 3.768 3.768 4.546 -0.778 RESID 532 (I): CA 63.813 63.813 57.818 5.995 RESID 532 (I): H 7.197 7.197 7.681 -0.484 RESID 533 (P): HA 4.169 4.169 4.333 -0.164 RESID 533 (P): CA 64.431 64.431 63.693 0.738 RESID 533 (P): CB 32.238 32.238 30.632 1.606 RESID 534 (Y): HA 4.086 4.086 4.392 -0.306 RESID 534 (Y): CA 60.819 60.819 59.690 1.129 RESID 534 (Y): CB 38.437 38.437 39.086 -0.649 RESID 534 (Y): H 8.066 8.066 8.021 0.045 RESID 535 (F): HA 4.316 4.316 4.283 0.033 RESID 535 (F): C 175.669 175.669 176.337 -0.668 RESID 535 (F): CA 58.885 58.885 59.917 -1.032 RESID 535 (F): CB 40.304 40.304 39.326 0.978 RESID 535 (F): H 8.123 8.123 8.405 -0.282 RESID 536 (G): N 107.103 107.103 105.465 1.638 RESID 536 (G): CA 46.510 46.510 44.773 1.737 RESID 536 (G): H 8.031 8.031 7.973 0.058 RESID 537 (P): HA 4.210 4.210 4.805 -0.595 RESID 537 (P): C 175.183 175.183 176.446 -1.263 RESID 537 (P): CA 64.563 64.563 62.076 2.487 RESID 537 (P): CB 31.618 31.618 32.227 -0.609 RESID 538 (A): N 120.228 120.228 121.925 -1.697 RESID 538 (A): HA 4.095 4.095 4.076 0.019 RESID 538 (A): C 175.268 175.268 179.197 -3.929 RESID 538 (A): CA 54.373 54.373 54.703 -0.330 RESID 538 (A): CB 18.694 18.694 18.480 0.214 RESID 538 (A): H 7.799 7.799 8.264 -0.465 RESID 539 (A): N 120.412 120.412 119.038 1.374 RESID 539 (A): HA 3.883 3.883 4.194 -0.311 RESID 539 (A): C 175.516 175.516 179.557 -4.041 RESID 539 (A): CA 54.526 54.526 54.665 -0.139 RESID 539 (A): CB 18.780 18.780 16.965 1.815 RESID 539 (A): H 8.208 8.208 8.496 -0.288 RESID 540 (E): N 116.209 116.209 120.025 -3.816 RESID 540 (E): HA 3.933 3.933 4.075 -0.142 RESID 540 (E): C 176.525 176.525 177.119 -0.594 RESID 540 (E): CA 58.522 58.522 58.923 -0.401 RESID 540 (E): CB 28.907 28.907 29.583 -0.676 RESID 540 (E): H 8.162 8.162 8.740 -0.578 RESID 541 (G): N 107.297 107.297 105.560 1.737 RESID 541 (G): C 178.784 178.784 175.565 3.219 RESID 541 (G): CA 45.692 45.692 45.275 0.417 RESID 541 (G): H 8.033 8.033 8.116 -0.083 RESID 542 (I): N 121.066 121.066 118.737 2.329 RESID 542 (I): HA 3.765 3.765 3.943 -0.178 RESID 542 (I): C 176.804 176.804 175.856 0.948 RESID 542 (I): CA 63.871 63.871 62.347 1.524 RESID 542 (I): CB 38.075 38.075 36.697 1.379 RESID 542 (I): H 7.870 7.870 8.006 -0.136 RESID 543 (Y): N 120.347 120.347 119.857 0.490 RESID 543 (Y): HA 4.144 4.144 4.420 -0.276 RESID 543 (Y): C 179.780 179.780 176.058 3.722 RESID 543 (Y): CA 60.629 60.629 59.804 0.825 RESID 543 (Y): CB 38.425 38.425 38.672 -0.247 RESID 543 (Y): H 8.066 8.066 8.463 -0.397 RESID 544 (A): N 119.787 119.787 121.061 -1.274 RESID 544 (A): HA 3.926 3.926 4.388 -0.462 RESID 544 (A): C 175.014 175.014 177.432 -2.418 RESID 544 (A): CA 54.262 54.262 53.016 1.246 RESID 544 (A): CB 18.991 18.991 20.140 -1.149 RESID 544 (A): H 7.910 7.910 7.556 0.354 RESID 545 (E): N 115.906 115.906 118.209 -2.303 RESID 545 (E): HA 4.056 4.056 4.406 -0.350 RESID 545 (E): C 176.541 176.541 177.876 -1.335 RESID 545 (E): CA 56.978 56.978 56.082 0.896 RESID 545 (E): CB 29.625 29.625 31.929 -2.304 RESID 545 (E): H 7.866 7.866 7.976 -0.110 RESID 546 (G): N 107.293 107.293 109.426 -2.133 RESID 546 (G): C 180.358 180.358 174.187 6.171 RESID 546 (G): CA 45.645 45.645 47.015 -1.370 RESID 546 (G): H 8.019 8.019 8.136 -0.117 RESID 547 (L): N 121.469 121.469 113.306 8.163 RESID 547 (L): HA 4.147 4.147 4.307 -0.160 RESID 547 (L): C 176.730 176.730 175.852 0.878 RESID 547 (L): CA 55.851 55.851 55.903 -0.052 RESID 547 (L): CB 42.514 42.514 41.639 0.875 RESID 547 (L): H 7.892 7.892 7.566 0.326 RESID 548 (M): N 116.092 116.092 119.202 -3.110 RESID 548 (M): HA 4.218 4.218 4.432 -0.214 RESID 548 (M): C 177.832 177.832 177.087 0.745 RESID 548 (M): CA 55.861 55.861 55.409 0.452 RESID 548 (M): CB 32.338 32.338 32.821 -0.483 RESID 548 (M): H 7.995 7.995 8.174 -0.179 RESID 549 (H): N 116.959 116.959 114.677 2.282 RESID 549 (H): HA 4.577 4.577 4.399 0.178 RESID 549 (H): C 179.852 179.852 175.234 4.618 RESID 549 (H): CA 55.656 55.656 56.648 -0.992 RESID 549 (H): CB 28.847 28.847 28.249 0.598 RESID 549 (H): H 8.074 8.074 8.075 -0.001 RESID 550 (N): N 118.599 118.599 116.183 2.416 RESID 550 (N): HA 4.611 4.611 4.756 -0.145 RESID 550 (N): C 178.753 178.753 175.159 3.594 RESID 550 (N): CA 53.651 53.651 54.285 -0.634 RESID 550 (N): CB 38.884 38.884 39.747 -0.863 RESID 550 (N): H 8.235 8.235 7.789 0.446 RESID 551 (Q): N 119.902 119.902 119.245 0.657 RESID 551 (Q): HA 4.203 4.203 4.136 0.067 RESID 551 (Q): C 178.390 178.390 175.308 3.082 RESID 551 (Q): CA 56.276 56.276 56.014 0.262 RESID 551 (Q): CB 28.931 28.931 26.717 2.214 RESID 551 (Q): H 8.359 8.359 7.483 0.876 RESID 552 (D): N 119.524 119.524 117.343 2.181 RESID 552 (D): HA 4.448 4.448 4.810 -0.362 RESID 552 (D): C 177.522 177.522 177.241 0.281 RESID 552 (D): CA 54.856 54.856 52.359 2.497 RESID 552 (D): CB 40.814 40.814 40.523 0.291 RESID 552 (D): H 8.190 8.190 8.648 -0.458 RESID 553 (G): N 108.043 108.043 107.182 0.861 RESID 553 (G): C 179.757 179.757 175.555 4.202 RESID 553 (G): CA 45.626 45.626 45.410 0.216 RESID 553 (G): H 8.130 8.130 8.032 0.098 RESID 554 (L): N 121.485 121.485 122.723 -1.238 RESID 554 (L): HA 4.168 4.168 4.112 0.056 RESID 554 (L): C 176.732 176.732 178.125 -1.393 RESID 554 (L): CA 56.145 56.145 57.863 -1.718 RESID 554 (L): CB 42.513 42.513 42.029 0.484 RESID 554 (L): H 8.081 8.081 7.322 0.759 RESID 555 (I): N 117.390 117.390 118.489 -1.099 RESID 555 (I): HA 3.954 3.954 4.038 -0.084 RESID 555 (I): C 178.242 178.242 176.356 1.886 RESID 555 (I): CA 61.929 61.929 59.030 2.899 RESID 555 (I): CB 38.317 38.317 34.544 3.772 RESID 555 (I): H 7.976 7.976 7.755 0.221 RESID 556 (C): N 119.495 119.495 123.359 -3.864 RESID 556 (C): HA 4.411 4.411 4.317 0.094 RESID 556 (C): C 178.872 178.872 176.877 1.995 RESID 556 (C): CA 56.233 56.233 61.187 -4.954 RESID 556 (C): CB 41.438 41.438 26.397 15.041 RESID 556 (C): H 8.214 8.214 8.518 -0.304 RESID 557 (G): N 108.419 108.419 108.159 0.260 RESID 557 (G): C 180.393 180.393 175.646 4.747 RESID 557 (G): CA 45.701 45.701 46.570 -0.869 RESID 557 (G): H 8.141 8.141 8.630 -0.489 RESID 558 (L): N 120.318 120.318 117.848 2.470 RESID 558 (L): HA 4.237 4.237 4.230 0.007 RESID 558 (L): C 177.398 177.398 176.974 0.424 RESID 558 (L): CA 55.730 55.730 55.964 -0.234 RESID 558 (L): CB 42.585 42.585 41.458 1.127 RESID 558 (L): H 7.837 7.837 7.277 0.560 RESID 559 (R): N 119.828 119.828 115.043 4.785 RESID 559 (R): HA 4.245 4.245 3.894 0.351 RESID 559 (R): C 179.052 179.052 175.306 3.746 RESID 559 (R): CA 55.773 55.773 56.765 -0.992 RESID 559 (R): CB 31.191 31.191 28.410 2.781 RESID 559 (R): H 8.007 8.007 7.666 0.341 N HA C CA CB H RESID 509 (P): ----- 0.022 0.877 -1.145 -0.270 ----- RESID 510 (K): 7.798 -0.051 2.349 -0.606 0.498 -0.066 RESID 511 (C): 0.122 0.165 6.727 -4.822 16.621 -0.162 RESID 512 (N): 2.851 -0.134 ----- -0.577 -0.624 0.240 RESID 513 (P): ----- -0.506 1.469 0.058 0.372 ----- RESID 514 (N): -0.017 -0.121 3.946 -0.581 -0.110 -0.153 RESID 515 (L): -1.720 -0.346 1.790 1.419 1.657 0.284 RESID 516 (H): -3.701 0.174 4.552 -2.839 -1.267 0.397 RESID 517 (Y): 2.183 -0.328 1.936 -0.728 0.689 0.229 RESID 518 (W): 0.049 -0.013 0.724 -0.475 -1.256 -0.637 RESID 519 (T): 2.805 0.608 4.382 -3.606 2.574 -0.280 RESID 520 (T): -2.846 -0.079 3.655 -2.066 1.309 -0.664 RESID 521 (Q): -0.725 0.023 1.340 -2.139 0.133 -0.341 RESID 522 (D): 2.719 0.005 1.192 0.085 -0.231 0.406 RESID 523 (E): 2.052 0.554 0.411 -0.524 -0.349 0.669 RESID 524 (G): 4.890 ----- 6.421 1.202 ----- 0.915 RESID 525 (A): -0.439 -0.141 -0.619 -0.070 -0.978 0.238 RESID 526 (A): 0.356 -0.510 -0.086 1.126 -0.844 -0.082 RESID 527 (I): 3.713 -0.261 0.946 1.601 0.758 0.314 RESID 528 (G): 0.747 ----- 5.115 -0.312 ----- -0.269 RESID 529 (L): 4.279 -0.525 0.113 0.430 1.041 0.761 RESID 530 (A): 0.302 -0.549 -1.970 1.577 -0.951 0.707 RESID 531 (W): -6.579 -0.081 3.255 1.062 2.250 -1.021 RESID 532 (I): 7.227 -0.778 ----- 5.995 ----- -0.484 RESID 533 (P): ----- -0.164 ----- 0.738 1.606 ----- RESID 534 (Y): ----- -0.306 ----- 1.129 -0.649 0.045 RESID 535 (F): ----- 0.033 -0.668 -1.032 0.978 -0.282 RESID 536 (G): 1.638 ----- ----- 1.737 ----- 0.058 RESID 537 (P): ----- -0.595 -1.263 2.487 -0.609 ----- RESID 538 (A): -1.697 0.019 -3.929 -0.330 0.214 -0.465 RESID 539 (A): 1.374 -0.311 -4.041 -0.139 1.815 -0.288 RESID 540 (E): -3.816 -0.142 -0.594 -0.401 -0.676 -0.578 RESID 541 (G): 1.737 ----- 3.219 0.417 ----- -0.083 RESID 542 (I): 2.329 -0.178 0.948 1.524 1.379 -0.136 RESID 543 (Y): 0.490 -0.276 3.722 0.825 -0.247 -0.397 RESID 544 (A): -1.274 -0.462 -2.418 1.246 -1.149 0.354 RESID 545 (E): -2.303 -0.350 -1.335 0.896 -2.304 -0.110 RESID 546 (G): -2.133 ----- 6.171 -1.370 ----- -0.117 RESID 547 (L): 8.163 -0.160 0.878 -0.052 0.875 0.326 RESID 548 (M): -3.110 -0.214 0.745 0.452 -0.483 -0.179 RESID 549 (H): 2.282 0.178 4.618 -0.992 0.598 -0.001 RESID 550 (N): 2.416 -0.145 3.594 -0.634 -0.863 0.446 RESID 551 (Q): 0.657 0.067 3.082 0.262 2.214 0.876 RESID 552 (D): 2.181 -0.362 0.281 2.497 0.291 -0.458 RESID 553 (G): 0.861 ----- 4.202 0.216 ----- 0.098 RESID 554 (L): -1.238 0.056 -1.393 -1.718 0.484 0.759 RESID 555 (I): -1.099 -0.084 1.886 2.899 3.772 0.221 RESID 556 (C): -3.864 0.094 1.995 -4.954 15.041 -0.304 RESID 557 (G): 0.260 ----- 4.747 -0.869 ----- -0.489 RESID 558 (L): 2.470 0.007 0.424 -0.234 1.127 0.560 RESID 559 (R): 4.785 0.351 3.746 -0.992 2.781 0.341 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 46 Average Difference: -0.807 +/- 3.067 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 45 Average Difference: 0.130 +/- 0.281 ppm DATA CS_STAT_INFO C RMS: 3.060 ppm Count: 46 Average Difference: -1.677 +/- 2.587 ppm DATA CS_STAT_INFO CA RMS: 1.805 ppm Count: 52 Average Difference: 0.057 +/- 1.822 ppm DATA CS_STAT_INFO CB RMS: 3.615 ppm Count: 44 Average Difference: -1.071 +/- 3.492 ppm DATA CS_STAT_INFO HN RMS: 0.439 ppm Count: 48 Average Difference: -0.027 +/- 0.443 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.370 0.351 RESID 508 (Q): HA 4.607 4.607 4.610 -0.003 RESID 508 (Q): CA 53.627 53.627 54.060 -0.433 RESID 508 (Q): CB 28.849 28.849 29.833 -0.984 RESID 508 (Q): H 8.575 8.575 8.382 0.193 RESID 509 (P): HA 4.329 4.329 4.390 -0.061 RESID 509 (P): C 177.740 177.740 176.326 1.414 RESID 509 (P): CA 63.094 63.094 63.583 -0.489 RESID 509 (P): CB 32.083 32.083 32.052 0.031 RESID 510 (K): N 121.228 121.228 113.314 7.914 RESID 510 (K): HA 4.233 4.233 3.978 0.255 RESID 510 (K): C 177.951 177.951 175.477 2.474 RESID 510 (K): CA 55.910 55.910 57.149 -1.239 RESID 510 (K): CB 32.985 32.985 30.422 2.563 RESID 510 (K): H 8.330 8.330 8.171 0.159 RESID 511 (C): N 119.374 119.374 118.633 0.741 RESID 511 (C): HA 4.562 4.562 4.262 0.300 RESID 511 (C): C 180.885 180.885 174.499 6.386 RESID 511 (C): CA 55.085 55.085 59.894 -4.809 RESID 511 (C): CB 41.809 41.809 25.521 16.288 RESID 511 (C): H 8.284 8.284 8.270 0.014 RESID 512 (N): N 122.292 122.292 121.432 0.860 RESID 512 (N): HA 4.898 4.898 5.075 -0.177 RESID 512 (N): CA 50.921 50.921 51.091 -0.170 RESID 512 (N): CB 39.105 39.105 39.981 -0.876 RESID 512 (N): H 8.614 8.614 8.503 0.111 RESID 513 (P): HA 4.294 4.294 4.909 -0.615 RESID 513 (P): C 177.920 177.920 176.278 1.642 RESID 513 (P): CA 63.373 63.373 63.232 0.141 RESID 513 (P): CB 31.880 31.880 31.522 0.358 RESID 514 (N): N 117.476 117.476 117.418 0.058 RESID 514 (N): HA 4.557 4.557 4.737 -0.180 RESID 514 (N): C 179.369 179.369 175.621 3.748 RESID 514 (N): CA 53.454 53.454 53.926 -0.472 RESID 514 (N): CB 38.954 38.954 39.349 -0.395 RESID 514 (N): H 8.285 8.285 8.411 -0.126 RESID 515 (L): N 121.054 121.054 123.122 -2.068 RESID 515 (L): HA 4.154 4.154 4.730 -0.576 RESID 515 (L): C 177.719 177.719 176.371 1.348 RESID 515 (L): CA 55.268 55.268 53.991 1.277 RESID 515 (L): CB 42.079 42.079 40.431 1.648 RESID 515 (L): H 7.770 7.770 7.706 0.064 RESID 516 (H): N 117.461 117.461 122.565 -5.104 RESID 516 (H): HA 4.451 4.451 4.373 0.078 RESID 516 (H): C 179.871 179.871 175.417 4.454 RESID 516 (H): CA 55.414 55.414 58.677 -3.263 RESID 516 (H): CB 28.867 28.867 30.669 -1.802 RESID 516 (H): H 8.126 8.126 7.929 0.197 RESID 517 (Y): N 120.302 120.302 118.394 1.908 RESID 517 (Y): HA 4.222 4.222 4.326 -0.104 RESID 517 (Y): C 178.883 178.883 176.726 2.157 RESID 517 (Y): CA 59.410 59.410 60.637 -1.227 RESID 517 (Y): CB 38.843 38.843 37.978 0.865 RESID 517 (Y): H 8.101 8.101 8.321 -0.220 RESID 518 (W): N 118.660 118.660 116.856 1.804 RESID 518 (W): HA 4.569 4.569 4.798 -0.229 RESID 518 (W): C 178.468 178.468 177.296 1.172 RESID 518 (W): CA 57.501 57.501 57.743 -0.242 RESID 518 (W): CB 29.619 29.619 30.399 -0.780 RESID 518 (W): H 7.665 7.665 8.027 -0.362 RESID 519 (T): N 112.373 112.373 111.554 0.819 RESID 519 (T): HA 4.351 4.351 3.775 0.576 RESID 519 (T): C 179.594 179.594 175.163 4.431 RESID 519 (T): CA 61.654 61.654 65.203 -3.549 RESID 519 (T): CB 69.859 69.859 67.602 2.257 RESID 519 (T): H 7.894 7.894 8.364 -0.470 RESID 520 (T): N 114.438 114.438 116.886 -2.448 RESID 520 (T): HA 4.256 4.256 4.299 -0.043 RESID 520 (T): C 179.419 179.419 176.074 3.345 RESID 520 (T): CA 62.019 62.019 63.895 -1.877 RESID 520 (T): CB 69.709 69.709 68.641 1.068 RESID 520 (T): H 7.957 7.957 8.403 -0.446 RESID 521 (Q): N 121.453 121.453 121.734 -0.281 RESID 521 (Q): HA 4.175 4.175 4.205 -0.030 RESID 521 (Q): C 178.345 178.345 176.804 1.541 RESID 521 (Q): CA 56.302 56.302 58.629 -2.327 RESID 521 (Q): CB 29.118 29.118 28.860 0.258 RESID 521 (Q): H 8.224 8.224 8.510 -0.286 RESID 522 (D): N 120.227 120.227 117.426 2.801 RESID 522 (D): HA 4.461 4.461 4.692 -0.231 RESID 522 (D): C 177.838 177.838 177.136 0.702 RESID 522 (D): CA 54.741 54.741 55.792 -1.051 RESID 522 (D): CB 40.847 40.847 41.588 -0.741 RESID 522 (D): H 8.155 8.155 7.800 0.355 RESID 523 (E): N 120.511 120.511 119.331 1.180 RESID 523 (E): HA 4.102 4.102 4.279 -0.177 RESID 523 (E): C 177.165 177.165 177.085 0.080 RESID 523 (E): CA 57.161 57.161 58.023 -0.862 RESID 523 (E): CB 29.153 29.153 29.387 -0.234 RESID 523 (E): H 8.250 8.250 7.738 0.512 RESID 524 (G): N 108.395 108.395 105.052 3.343 RESID 524 (G): C 179.999 179.999 173.608 6.391 RESID 524 (G): CA 45.791 45.791 44.745 1.046 RESID 524 (G): H 8.308 8.308 7.758 0.550 RESID 525 (A): N 123.026 123.026 123.556 -0.530 RESID 525 (A): HA 4.139 4.139 4.387 -0.248 RESID 525 (A): C 176.642 176.642 177.248 -0.606 RESID 525 (A): CA 52.706 52.706 52.685 0.021 RESID 525 (A): CB 19.148 19.148 20.427 -1.279 RESID 525 (A): H 7.884 7.884 7.766 0.118 RESID 526 (A): N 121.593 121.593 122.011 -0.418 RESID 526 (A): HA 4.164 4.164 4.797 -0.633 RESID 526 (A): C 176.320 176.320 176.503 -0.183 RESID 526 (A): CA 52.788 52.788 51.811 0.977 RESID 526 (A): CB 19.055 19.055 19.869 -0.814 RESID 526 (A): H 8.027 8.027 7.947 0.080 RESID 527 (I): N 117.907 117.907 114.389 3.518 RESID 527 (I): HA 3.874 3.874 4.328 -0.454 RESID 527 (I): C 177.983 177.983 177.477 0.506 RESID 527 (I): CA 61.894 61.894 59.796 2.098 RESID 527 (I): CB 38.485 38.485 37.748 0.737 RESID 527 (I): H 7.913 7.913 7.770 0.143 RESID 528 (G): N 109.328 109.328 109.344 -0.016 RESID 528 (G): C 180.040 180.040 175.378 4.662 RESID 528 (G): CA 45.877 45.877 47.296 -1.419 RESID 528 (G): H 8.045 8.045 8.537 -0.492 RESID 529 (L): N 119.297 119.297 119.755 -0.458 RESID 529 (L): HA 4.076 4.076 4.581 -0.505 RESID 529 (L): C 177.413 177.413 177.009 0.404 RESID 529 (L): CA 55.759 55.759 56.087 -0.328 RESID 529 (L): CB 42.321 42.321 41.998 0.323 RESID 529 (L): H 8.083 8.083 7.694 0.389 RESID 530 (A): N 120.355 120.355 119.826 0.529 RESID 530 (A): HA 4.035 4.035 4.476 -0.441 RESID 530 (A): C 177.142 177.142 178.599 -1.457 RESID 530 (A): CA 53.814 53.814 52.103 1.711 RESID 530 (A): CB 18.780 18.780 19.071 -0.291 RESID 530 (A): H 8.015 8.015 7.509 0.506 RESID 531 (W): N 114.575 114.575 123.122 -8.547 RESID 531 (W): HA 4.589 4.589 4.595 -0.006 RESID 531 (W): C 177.968 177.968 174.932 3.036 RESID 531 (W): CA 56.378 56.378 58.424 -2.046 RESID 531 (W): CB 29.409 29.409 29.229 0.180 RESID 531 (W): H 7.398 7.398 8.528 -1.130 RESID 532 (I): N 121.501 121.501 112.590 8.911 RESID 532 (I): HA 3.768 3.768 4.340 -0.572 RESID 532 (I): CA 63.813 63.813 57.462 6.351 RESID 532 (I): H 7.197 7.197 7.241 -0.044 RESID 533 (P): HA 4.169 4.169 4.363 -0.194 RESID 533 (P): CA 64.431 64.431 63.569 0.862 RESID 533 (P): CB 32.238 32.238 31.896 0.342 RESID 534 (Y): HA 4.086 4.086 4.345 -0.259 RESID 534 (Y): CA 60.819 60.819 59.961 0.858 RESID 534 (Y): CB 38.437 38.437 39.055 -0.618 RESID 534 (Y): H 8.066 8.066 8.739 -0.673 RESID 535 (F): HA 4.316 4.316 4.526 -0.210 RESID 535 (F): C 175.669 175.669 176.357 -0.688 RESID 535 (F): CA 58.885 58.885 58.215 0.670 RESID 535 (F): CB 40.304 40.304 39.756 0.548 RESID 535 (F): H 8.123 8.123 8.272 -0.149 RESID 536 (G): N 107.103 107.103 109.298 -2.195 RESID 536 (G): CA 46.510 46.510 43.739 2.771 RESID 536 (G): H 8.031 8.031 7.940 0.091 RESID 537 (P): HA 4.210 4.210 4.311 -0.101 RESID 537 (P): C 175.183 175.183 176.500 -1.317 RESID 537 (P): CA 64.563 64.563 62.587 1.976 RESID 537 (P): CB 31.618 31.618 32.486 -0.868 RESID 538 (A): N 120.228 120.228 121.497 -1.269 RESID 538 (A): HA 4.095 4.095 3.979 0.116 RESID 538 (A): C 175.268 175.268 179.332 -4.064 RESID 538 (A): CA 54.373 54.373 54.739 -0.366 RESID 538 (A): CB 18.694 18.694 18.363 0.331 RESID 538 (A): H 7.799 7.799 8.201 -0.402 RESID 539 (A): N 120.412 120.412 118.438 1.974 RESID 539 (A): HA 3.883 3.883 4.180 -0.297 RESID 539 (A): C 175.516 175.516 179.533 -4.017 RESID 539 (A): CA 54.526 54.526 54.630 -0.104 RESID 539 (A): CB 18.780 18.780 16.900 1.880 RESID 539 (A): H 8.208 8.208 8.450 -0.242 RESID 540 (E): N 116.209 116.209 120.310 -4.101 RESID 540 (E): HA 3.933 3.933 4.070 -0.137 RESID 540 (E): C 176.525 176.525 177.132 -0.607 RESID 540 (E): CA 58.522 58.522 59.146 -0.624 RESID 540 (E): CB 28.907 28.907 29.546 -0.639 RESID 540 (E): H 8.162 8.162 8.698 -0.536 RESID 541 (G): N 107.297 107.297 104.833 2.464 RESID 541 (G): C 178.784 178.784 175.657 3.127 RESID 541 (G): CA 45.692 45.692 45.239 0.453 RESID 541 (G): H 8.033 8.033 8.151 -0.118 RESID 542 (I): N 121.066 121.066 118.769 2.297 RESID 542 (I): HA 3.765 3.765 4.076 -0.311 RESID 542 (I): C 176.804 176.804 175.935 0.869 RESID 542 (I): CA 63.871 63.871 62.131 1.740 RESID 542 (I): CB 38.075 38.075 36.585 1.490 RESID 542 (I): H 7.870 7.870 7.951 -0.081 RESID 543 (Y): N 120.347 120.347 120.032 0.315 RESID 543 (Y): HA 4.144 4.144 4.461 -0.317 RESID 543 (Y): C 179.780 179.780 176.846 2.934 RESID 543 (Y): CA 60.629 60.629 60.375 0.254 RESID 543 (Y): CB 38.425 38.425 38.780 -0.355 RESID 543 (Y): H 8.066 8.066 8.400 -0.334 RESID 544 (A): N 119.787 119.787 121.056 -1.269 RESID 544 (A): HA 3.926 3.926 4.413 -0.487 RESID 544 (A): C 175.014 175.014 177.696 -2.682 RESID 544 (A): CA 54.262 54.262 53.584 0.678 RESID 544 (A): CB 18.991 18.991 19.584 -0.593 RESID 544 (A): H 7.910 7.910 7.715 0.195 RESID 545 (E): N 115.906 115.906 118.290 -2.384 RESID 545 (E): HA 4.056 4.056 4.444 -0.388 RESID 545 (E): C 176.541 176.541 177.764 -1.223 RESID 545 (E): CA 56.978 56.978 56.095 0.883 RESID 545 (E): CB 29.625 29.625 31.708 -2.083 RESID 545 (E): H 7.866 7.866 7.849 0.017 RESID 546 (G): N 107.293 107.293 109.252 -1.959 RESID 546 (G): C 180.358 180.358 174.413 5.945 RESID 546 (G): CA 45.645 45.645 46.889 -1.244 RESID 546 (G): H 8.019 8.019 8.240 -0.221 RESID 547 (L): N 121.469 121.469 113.934 7.535 RESID 547 (L): HA 4.147 4.147 4.368 -0.221 RESID 547 (L): C 176.730 176.730 176.058 0.672 RESID 547 (L): CA 55.851 55.851 56.155 -0.304 RESID 547 (L): CB 42.514 42.514 41.904 0.610 RESID 547 (L): H 7.892 7.892 7.550 0.342 RESID 548 (M): N 116.092 116.092 119.422 -3.330 RESID 548 (M): HA 4.218 4.218 4.428 -0.210 RESID 548 (M): C 177.832 177.832 176.876 0.956 RESID 548 (M): CA 55.861 55.861 55.260 0.601 RESID 548 (M): CB 32.338 32.338 32.715 -0.377 RESID 548 (M): H 7.995 7.995 8.166 -0.171 RESID 549 (H): N 116.959 116.959 115.818 1.141 RESID 549 (H): HA 4.577 4.577 4.549 0.028 RESID 549 (H): C 179.852 179.852 174.945 4.907 RESID 549 (H): CA 55.656 55.656 57.251 -1.595 RESID 549 (H): CB 28.847 28.847 28.689 0.158 RESID 549 (H): H 8.074 8.074 7.976 0.098 RESID 550 (N): N 118.599 118.599 117.683 0.916 RESID 550 (N): HA 4.611 4.611 4.643 -0.032 RESID 550 (N): C 178.753 178.753 175.284 3.469 RESID 550 (N): CA 53.651 53.651 53.917 -0.266 RESID 550 (N): CB 38.884 38.884 39.800 -0.916 RESID 550 (N): H 8.235 8.235 7.720 0.515 RESID 551 (Q): N 119.902 119.902 119.714 0.188 RESID 551 (Q): HA 4.203 4.203 4.201 0.002 RESID 551 (Q): C 178.390 178.390 175.318 3.072 RESID 551 (Q): CA 56.276 56.276 55.731 0.545 RESID 551 (Q): CB 28.931 28.931 26.799 2.132 RESID 551 (Q): H 8.359 8.359 7.503 0.856 RESID 552 (D): N 119.524 119.524 117.790 1.734 RESID 552 (D): HA 4.448 4.448 4.871 -0.423 RESID 552 (D): C 177.522 177.522 177.369 0.153 RESID 552 (D): CA 54.856 54.856 52.718 2.138 RESID 552 (D): CB 40.814 40.814 40.704 0.110 RESID 552 (D): H 8.190 8.190 8.760 -0.570 RESID 553 (G): N 108.043 108.043 107.744 0.299 RESID 553 (G): C 179.757 179.757 175.435 4.322 RESID 553 (G): CA 45.626 45.626 45.523 0.103 RESID 553 (G): H 8.130 8.130 8.021 0.109 RESID 554 (L): N 121.485 121.485 122.077 -0.592 RESID 554 (L): HA 4.168 4.168 4.120 0.048 RESID 554 (L): C 176.732 176.732 178.152 -1.420 RESID 554 (L): CA 56.145 56.145 57.904 -1.759 RESID 554 (L): CB 42.513 42.513 42.049 0.464 RESID 554 (L): H 8.081 8.081 8.144 -0.063 RESID 555 (I): N 117.390 117.390 118.645 -1.255 RESID 555 (I): HA 3.954 3.954 4.112 -0.158 RESID 555 (I): C 178.242 178.242 176.497 1.745 RESID 555 (I): CA 61.929 61.929 58.560 3.369 RESID 555 (I): CB 38.317 38.317 34.587 3.730 RESID 555 (I): H 7.976 7.976 7.740 0.236 RESID 556 (C): N 119.495 119.495 123.649 -4.154 RESID 556 (C): HA 4.411 4.411 4.046 0.365 RESID 556 (C): C 178.872 178.872 176.913 1.959 RESID 556 (C): CA 56.233 56.233 62.566 -6.333 RESID 556 (C): CB 41.438 41.438 26.713 14.725 RESID 556 (C): H 8.214 8.214 8.373 -0.159 RESID 557 (G): N 108.419 108.419 107.908 0.511 RESID 557 (G): C 180.393 180.393 176.169 4.224 RESID 557 (G): CA 45.701 45.701 47.238 -1.537 RESID 557 (G): H 8.141 8.141 8.553 -0.412 RESID 558 (L): N 120.318 120.318 118.349 1.969 RESID 558 (L): HA 4.237 4.237 4.037 0.200 RESID 558 (L): C 177.398 177.398 177.177 0.221 RESID 558 (L): CA 55.730 55.730 56.594 -0.864 RESID 558 (L): CB 42.585 42.585 41.882 0.703 RESID 558 (L): H 7.837 7.837 7.806 0.031 RESID 559 (R): N 119.828 119.828 116.783 3.045 RESID 559 (R): HA 4.245 4.245 3.934 0.311 RESID 559 (R): C 179.052 179.052 175.994 3.058 RESID 559 (R): CA 55.773 55.773 57.141 -1.368 RESID 559 (R): CB 31.191 31.191 29.327 1.864 RESID 559 (R): H 8.007 8.007 7.710 0.297 N HA C CA CB H RESID 509 (P): ----- -0.061 1.414 -0.489 0.031 ----- RESID 510 (K): 7.914 0.255 2.474 -1.239 2.563 0.159 RESID 511 (C): 0.741 0.300 6.386 -4.809 16.288 0.014 RESID 512 (N): 0.860 -0.177 ----- -0.170 -0.876 0.111 RESID 513 (P): ----- -0.615 1.642 0.141 0.358 ----- RESID 514 (N): 0.058 -0.180 3.748 -0.472 -0.395 -0.126 RESID 515 (L): -2.068 -0.576 1.348 1.277 1.648 0.064 RESID 516 (H): -5.104 0.078 4.454 -3.263 -1.802 0.197 RESID 517 (Y): 1.908 -0.104 2.157 -1.227 0.865 -0.220 RESID 518 (W): 1.804 -0.229 1.172 -0.242 -0.780 -0.362 RESID 519 (T): 0.819 0.576 4.431 -3.549 2.257 -0.470 RESID 520 (T): -2.448 -0.043 3.345 -1.877 1.068 -0.446 RESID 521 (Q): -0.281 -0.030 1.541 -2.327 0.258 -0.286 RESID 522 (D): 2.801 -0.231 0.702 -1.051 -0.741 0.355 RESID 523 (E): 1.180 -0.177 0.080 -0.862 -0.234 0.512 RESID 524 (G): 3.343 ----- 6.391 1.046 ----- 0.550 RESID 525 (A): -0.530 -0.248 -0.606 0.021 -1.279 0.118 RESID 526 (A): -0.418 -0.633 -0.183 0.977 -0.814 0.080 RESID 527 (I): 3.518 -0.454 0.506 2.098 0.737 0.143 RESID 528 (G): -0.016 ----- 4.662 -1.419 ----- -0.492 RESID 529 (L): -0.458 -0.505 0.404 -0.328 0.323 0.389 RESID 530 (A): 0.529 -0.441 -1.457 1.711 -0.291 0.506 RESID 531 (W): -8.547 -0.006 3.036 -2.046 0.180 -1.130 RESID 532 (I): 8.911 -0.572 ----- 6.351 ----- -0.044 RESID 533 (P): ----- -0.194 ----- 0.862 0.342 ----- RESID 534 (Y): ----- -0.259 ----- 0.858 -0.618 -0.673 RESID 535 (F): ----- -0.210 -0.688 0.670 0.548 -0.149 RESID 536 (G): -2.195 ----- ----- 2.771 ----- 0.091 RESID 537 (P): ----- -0.101 -1.317 1.976 -0.868 ----- RESID 538 (A): -1.269 0.116 -4.064 -0.366 0.331 -0.402 RESID 539 (A): 1.974 -0.297 -4.017 -0.104 1.880 -0.242 RESID 540 (E): -4.101 -0.137 -0.607 -0.624 -0.639 -0.536 RESID 541 (G): 2.464 ----- 3.127 0.453 ----- -0.118 RESID 542 (I): 2.297 -0.311 0.869 1.740 1.490 -0.081 RESID 543 (Y): 0.315 -0.317 2.934 0.254 -0.355 -0.334 RESID 544 (A): -1.269 -0.487 -2.682 0.678 -0.593 0.195 RESID 545 (E): -2.384 -0.388 -1.223 0.883 -2.083 0.017 RESID 546 (G): -1.959 ----- 5.945 -1.244 ----- -0.221 RESID 547 (L): 7.535 -0.221 0.672 -0.304 0.610 0.342 RESID 548 (M): -3.330 -0.210 0.956 0.601 -0.377 -0.171 RESID 549 (H): 1.141 0.028 4.907 -1.595 0.158 0.098 RESID 550 (N): 0.916 -0.032 3.469 -0.266 -0.916 0.515 RESID 551 (Q): 0.188 0.002 3.072 0.545 2.132 0.856 RESID 552 (D): 1.734 -0.423 0.153 2.138 0.110 -0.570 RESID 553 (G): 0.299 ----- 4.322 0.103 ----- 0.109 RESID 554 (L): -0.592 0.048 -1.420 -1.759 0.464 -0.063 RESID 555 (I): -1.255 -0.158 1.745 3.369 3.730 0.236 RESID 556 (C): -4.154 0.365 1.959 -6.333 14.725 -0.159 RESID 557 (G): 0.511 ----- 4.224 -1.537 ----- -0.412 RESID 558 (L): 1.969 0.200 0.221 -0.864 0.703 0.031 RESID 559 (R): 3.045 0.311 3.058 -1.368 1.864 0.297 DATA CS_STAT_INFO N RMS: 3.127 ppm Count: 46 Average Difference: -0.364 +/- 3.140 ppm DATA CS_STAT_INFO HA RMS: 0.309 ppm Count: 45 Average Difference: 0.150 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 2.956 ppm Count: 46 Average Difference: -1.593 +/- 2.518 ppm DATA CS_STAT_INFO CA RMS: 1.991 ppm Count: 52 Average Difference: 0.205 +/- 2.000 ppm DATA CS_STAT_INFO CB RMS: 3.518 ppm Count: 44 Average Difference: -0.932 +/- 3.432 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 48 Average Difference: 0.032 +/- 0.371 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 122.885 -2.164 RESID 508 (Q): HA 4.607 4.607 4.673 -0.066 RESID 508 (Q): CA 53.627 53.627 54.346 -0.719 RESID 508 (Q): CB 28.849 28.849 29.364 -0.515 RESID 508 (Q): H 8.575 8.575 8.438 0.137 RESID 509 (P): HA 4.329 4.329 4.607 -0.278 RESID 509 (P): C 177.740 177.740 176.888 0.852 RESID 509 (P): CA 63.094 63.094 63.175 -0.081 RESID 509 (P): CB 32.083 32.083 32.317 -0.234 RESID 510 (K): N 121.228 121.228 115.282 5.946 RESID 510 (K): HA 4.233 4.233 4.015 0.218 RESID 510 (K): C 177.951 177.951 175.299 2.652 RESID 510 (K): CA 55.910 55.910 57.335 -1.425 RESID 510 (K): CB 32.985 32.985 30.832 2.152 RESID 510 (K): H 8.330 8.330 8.316 0.014 RESID 511 (C): N 119.374 119.374 118.157 1.217 RESID 511 (C): HA 4.562 4.562 4.315 0.247 RESID 511 (C): C 180.885 180.885 175.253 5.632 RESID 511 (C): CA 55.085 55.085 60.021 -4.936 RESID 511 (C): CB 41.809 41.809 25.576 16.233 RESID 511 (C): H 8.284 8.284 8.258 0.026 RESID 512 (N): N 122.292 122.292 120.487 1.805 RESID 512 (N): HA 4.898 4.898 5.018 -0.120 RESID 512 (N): CA 50.921 50.921 51.196 -0.275 RESID 512 (N): CB 39.105 39.105 40.434 -1.329 RESID 512 (N): H 8.614 8.614 8.491 0.123 RESID 513 (P): HA 4.294 4.294 4.922 -0.628 RESID 513 (P): C 177.920 177.920 176.115 1.805 RESID 513 (P): CA 63.373 63.373 62.712 0.662 RESID 513 (P): CB 31.880 31.880 31.285 0.595 RESID 514 (N): N 117.476 117.476 117.274 0.202 RESID 514 (N): HA 4.557 4.557 4.701 -0.144 RESID 514 (N): C 179.369 179.369 175.662 3.707 RESID 514 (N): CA 53.454 53.454 53.779 -0.325 RESID 514 (N): CB 38.954 38.954 39.118 -0.164 RESID 514 (N): H 8.285 8.285 8.169 0.116 RESID 515 (L): N 121.054 121.054 122.474 -1.420 RESID 515 (L): HA 4.154 4.154 4.484 -0.330 RESID 515 (L): C 177.719 177.719 175.983 1.736 RESID 515 (L): CA 55.268 55.268 54.251 1.018 RESID 515 (L): CB 42.079 42.079 40.656 1.423 RESID 515 (L): H 7.770 7.770 7.616 0.154 RESID 516 (H): N 117.461 117.461 120.937 -3.476 RESID 516 (H): HA 4.451 4.451 4.303 0.148 RESID 516 (H): C 179.871 179.871 175.501 4.370 RESID 516 (H): CA 55.414 55.414 57.656 -2.242 RESID 516 (H): CB 28.867 28.867 30.234 -1.367 RESID 516 (H): H 8.126 8.126 7.636 0.490 RESID 517 (Y): N 120.302 120.302 118.648 1.654 RESID 517 (Y): HA 4.222 4.222 4.334 -0.112 RESID 517 (Y): C 178.883 178.883 176.334 2.549 RESID 517 (Y): CA 59.410 59.410 59.797 -0.387 RESID 517 (Y): CB 38.843 38.843 37.984 0.859 RESID 517 (Y): H 8.101 8.101 7.899 0.202 RESID 518 (W): N 118.660 118.660 117.626 1.034 RESID 518 (W): HA 4.569 4.569 4.924 -0.355 RESID 518 (W): C 178.468 178.468 177.347 1.121 RESID 518 (W): CA 57.501 57.501 57.718 -0.216 RESID 518 (W): CB 29.619 29.619 30.891 -1.272 RESID 518 (W): H 7.665 7.665 8.166 -0.501 RESID 519 (T): N 112.373 112.373 111.937 0.436 RESID 519 (T): HA 4.351 4.351 3.772 0.579 RESID 519 (T): C 179.594 179.594 174.939 4.655 RESID 519 (T): CA 61.654 61.654 65.390 -3.736 RESID 519 (T): CB 69.859 69.859 67.367 2.492 RESID 519 (T): H 7.894 7.894 7.996 -0.102 RESID 520 (T): N 114.438 114.438 117.848 -3.410 RESID 520 (T): HA 4.256 4.256 4.296 -0.040 RESID 520 (T): C 179.419 179.419 176.126 3.293 RESID 520 (T): CA 62.019 62.019 63.691 -1.672 RESID 520 (T): CB 69.709 69.709 68.745 0.964 RESID 520 (T): H 7.957 7.957 8.549 -0.592 RESID 521 (Q): N 121.453 121.453 121.892 -0.439 RESID 521 (Q): HA 4.175 4.175 4.161 0.014 RESID 521 (Q): C 178.345 178.345 176.840 1.505 RESID 521 (Q): CA 56.302 56.302 58.993 -2.691 RESID 521 (Q): CB 29.118 29.118 29.007 0.111 RESID 521 (Q): H 8.224 8.224 8.427 -0.203 RESID 522 (D): N 120.227 120.227 117.455 2.772 RESID 522 (D): HA 4.461 4.461 4.707 -0.246 RESID 522 (D): C 177.838 177.838 177.286 0.552 RESID 522 (D): CA 54.741 54.741 54.602 0.140 RESID 522 (D): CB 40.847 40.847 40.814 0.033 RESID 522 (D): H 8.155 8.155 7.809 0.346 RESID 523 (E): N 120.511 120.511 119.347 1.164 RESID 523 (E): HA 4.102 4.102 4.189 -0.087 RESID 523 (E): C 177.165 177.165 177.315 -0.150 RESID 523 (E): CA 57.161 57.161 58.102 -0.941 RESID 523 (E): CB 29.153 29.153 29.297 -0.144 RESID 523 (E): H 8.250 8.250 7.823 0.427 RESID 524 (G): N 108.395 108.395 105.206 3.189 RESID 524 (G): C 179.999 179.999 173.618 6.381 RESID 524 (G): CA 45.791 45.791 44.675 1.116 RESID 524 (G): H 8.308 8.308 7.720 0.588 RESID 525 (A): N 123.026 123.026 123.715 -0.689 RESID 525 (A): HA 4.139 4.139 4.350 -0.211 RESID 525 (A): C 176.642 176.642 177.260 -0.618 RESID 525 (A): CA 52.706 52.706 52.735 -0.029 RESID 525 (A): CB 19.148 19.148 20.239 -1.091 RESID 525 (A): H 7.884 7.884 7.780 0.104 RESID 526 (A): N 121.593 121.593 121.926 -0.333 RESID 526 (A): HA 4.164 4.164 4.691 -0.527 RESID 526 (A): C 176.320 176.320 176.660 -0.340 RESID 526 (A): CA 52.788 52.788 52.194 0.594 RESID 526 (A): CB 19.055 19.055 19.909 -0.854 RESID 526 (A): H 8.027 8.027 7.859 0.168 RESID 527 (I): N 117.907 117.907 113.870 4.037 RESID 527 (I): HA 3.874 3.874 4.140 -0.266 RESID 527 (I): C 177.983 177.983 177.223 0.760 RESID 527 (I): CA 61.894 61.894 60.347 1.547 RESID 527 (I): CB 38.485 38.485 37.497 0.988 RESID 527 (I): H 7.913 7.913 7.676 0.237 RESID 528 (G): N 109.328 109.328 108.986 0.342 RESID 528 (G): C 180.040 180.040 175.407 4.633 RESID 528 (G): CA 45.877 45.877 47.060 -1.183 RESID 528 (G): H 8.045 8.045 8.571 -0.526 RESID 529 (L): N 119.297 119.297 115.575 3.722 RESID 529 (L): HA 4.076 4.076 4.773 -0.697 RESID 529 (L): C 177.413 177.413 177.284 0.129 RESID 529 (L): CA 55.759 55.759 55.578 0.181 RESID 529 (L): CB 42.321 42.321 42.347 -0.026 RESID 529 (L): H 8.083 8.083 7.427 0.656 RESID 530 (A): N 120.355 120.355 119.434 0.921 RESID 530 (A): HA 4.035 4.035 4.661 -0.626 RESID 530 (A): C 177.142 177.142 178.786 -1.644 RESID 530 (A): CA 53.814 53.814 51.833 1.981 RESID 530 (A): CB 18.780 18.780 19.642 -0.862 RESID 530 (A): H 8.015 8.015 7.324 0.691 RESID 531 (W): N 114.575 114.575 123.540 -8.965 RESID 531 (W): HA 4.589 4.589 4.620 -0.031 RESID 531 (W): C 177.968 177.968 174.964 3.004 RESID 531 (W): CA 56.378 56.378 58.066 -1.688 RESID 531 (W): CB 29.409 29.409 28.686 0.723 RESID 531 (W): H 7.398 7.398 8.403 -1.005 RESID 532 (I): N 121.501 121.501 112.843 8.658 RESID 532 (I): HA 3.768 3.768 4.463 -0.695 RESID 532 (I): CA 63.813 63.813 57.758 6.055 RESID 532 (I): H 7.197 7.197 7.641 -0.444 RESID 533 (P): HA 4.169 4.169 4.268 -0.099 RESID 533 (P): CA 64.431 64.431 63.712 0.719 RESID 533 (P): CB 32.238 32.238 30.656 1.582 RESID 534 (Y): HA 4.086 4.086 4.431 -0.345 RESID 534 (Y): CA 60.819 60.819 59.641 1.178 RESID 534 (Y): CB 38.437 38.437 39.106 -0.669 RESID 534 (Y): H 8.066 8.066 8.037 0.029 RESID 535 (F): HA 4.316 4.316 4.314 0.002 RESID 535 (F): C 175.669 175.669 176.620 -0.951 RESID 535 (F): CA 58.885 58.885 59.973 -1.088 RESID 535 (F): CB 40.304 40.304 39.152 1.152 RESID 535 (F): H 8.123 8.123 8.457 -0.334 RESID 536 (G): N 107.103 107.103 105.263 1.840 RESID 536 (G): CA 46.510 46.510 44.791 1.719 RESID 536 (G): H 8.031 8.031 7.966 0.065 RESID 537 (P): HA 4.210 4.210 4.683 -0.473 RESID 537 (P): C 175.183 175.183 176.499 -1.316 RESID 537 (P): CA 64.563 64.563 62.065 2.498 RESID 537 (P): CB 31.618 31.618 31.950 -0.332 RESID 538 (A): N 120.228 120.228 121.468 -1.240 RESID 538 (A): HA 4.095 4.095 4.042 0.053 RESID 538 (A): C 175.268 175.268 178.743 -3.475 RESID 538 (A): CA 54.373 54.373 54.302 0.071 RESID 538 (A): CB 18.694 18.694 18.458 0.236 RESID 538 (A): H 7.799 7.799 8.214 -0.415 RESID 539 (A): N 120.412 120.412 119.352 1.060 RESID 539 (A): HA 3.883 3.883 4.063 -0.180 RESID 539 (A): C 175.516 175.516 179.691 -4.175 RESID 539 (A): CA 54.526 54.526 54.624 -0.098 RESID 539 (A): CB 18.780 18.780 17.034 1.746 RESID 539 (A): H 8.208 8.208 8.365 -0.157 RESID 540 (E): N 116.209 116.209 120.338 -4.129 RESID 540 (E): HA 3.933 3.933 4.108 -0.175 RESID 540 (E): C 176.525 176.525 177.061 -0.536 RESID 540 (E): CA 58.522 58.522 58.964 -0.442 RESID 540 (E): CB 28.907 28.907 29.532 -0.625 RESID 540 (E): H 8.162 8.162 8.808 -0.646 RESID 541 (G): N 107.297 107.297 104.904 2.393 RESID 541 (G): C 178.784 178.784 175.112 3.672 RESID 541 (G): CA 45.692 45.692 45.173 0.519 RESID 541 (G): H 8.033 8.033 8.107 -0.075 RESID 542 (I): N 121.066 121.066 117.639 3.427 RESID 542 (I): HA 3.765 3.765 3.902 -0.137 RESID 542 (I): C 176.804 176.804 175.468 1.336 RESID 542 (I): CA 63.871 63.871 62.211 1.660 RESID 542 (I): CB 38.075 38.075 37.426 0.649 RESID 542 (I): H 7.870 7.870 7.885 -0.015 RESID 543 (Y): N 120.347 120.347 118.955 1.392 RESID 543 (Y): HA 4.144 4.144 4.510 -0.366 RESID 543 (Y): C 179.780 179.780 175.692 4.088 RESID 543 (Y): CA 60.629 60.629 58.422 2.207 RESID 543 (Y): CB 38.425 38.425 39.915 -1.490 RESID 543 (Y): H 8.066 8.066 8.069 -0.003 RESID 544 (A): N 119.787 119.787 121.756 -1.969 RESID 544 (A): HA 3.926 3.926 4.338 -0.412 RESID 544 (A): C 175.014 175.014 177.234 -2.220 RESID 544 (A): CA 54.262 54.262 53.005 1.257 RESID 544 (A): CB 18.991 18.991 20.221 -1.230 RESID 544 (A): H 7.910 7.910 7.923 -0.013 RESID 545 (E): N 115.906 115.906 118.250 -2.344 RESID 545 (E): HA 4.056 4.056 4.396 -0.340 RESID 545 (E): C 176.541 176.541 178.098 -1.557 RESID 545 (E): CA 56.978 56.978 56.183 0.795 RESID 545 (E): CB 29.625 29.625 32.198 -2.573 RESID 545 (E): H 7.866 7.866 8.066 -0.200 RESID 546 (G): N 107.293 107.293 109.170 -1.877 RESID 546 (G): C 180.358 180.358 174.297 6.061 RESID 546 (G): CA 45.645 45.645 47.013 -1.368 RESID 546 (G): H 8.019 8.019 8.511 -0.492 RESID 547 (L): N 121.469 121.469 114.419 7.050 RESID 547 (L): HA 4.147 4.147 4.495 -0.348 RESID 547 (L): C 176.730 176.730 175.986 0.744 RESID 547 (L): CA 55.851 55.851 56.376 -0.525 RESID 547 (L): CB 42.514 42.514 41.703 0.811 RESID 547 (L): H 7.892 7.892 7.750 0.142 RESID 548 (M): N 116.092 116.092 119.272 -3.180 RESID 548 (M): HA 4.218 4.218 4.513 -0.295 RESID 548 (M): C 177.832 177.832 176.998 0.834 RESID 548 (M): CA 55.861 55.861 55.614 0.247 RESID 548 (M): CB 32.338 32.338 32.775 -0.437 RESID 548 (M): H 7.995 7.995 8.383 -0.388 RESID 549 (H): N 116.959 116.959 116.070 0.889 RESID 549 (H): HA 4.577 4.577 4.765 -0.188 RESID 549 (H): C 179.852 179.852 175.436 4.416 RESID 549 (H): CA 55.656 55.656 57.351 -1.695 RESID 549 (H): CB 28.847 28.847 28.485 0.362 RESID 549 (H): H 8.074 8.074 8.457 -0.383 RESID 550 (N): N 118.599 118.599 116.263 2.336 RESID 550 (N): HA 4.611 4.611 4.698 -0.087 RESID 550 (N): C 178.753 178.753 174.779 3.974 RESID 550 (N): CA 53.651 53.651 54.745 -1.094 RESID 550 (N): CB 38.884 38.884 39.811 -0.927 RESID 550 (N): H 8.235 8.235 7.608 0.627 RESID 551 (Q): N 119.902 119.902 118.805 1.097 RESID 551 (Q): HA 4.203 4.203 4.097 0.106 RESID 551 (Q): C 178.390 178.390 175.404 2.986 RESID 551 (Q): CA 56.276 56.276 56.010 0.266 RESID 551 (Q): CB 28.931 28.931 26.694 2.237 RESID 551 (Q): H 8.359 8.359 8.167 0.192 RESID 552 (D): N 119.524 119.524 117.907 1.617 RESID 552 (D): HA 4.448 4.448 4.782 -0.334 RESID 552 (D): C 177.522 177.522 177.301 0.221 RESID 552 (D): CA 54.856 54.856 52.295 2.561 RESID 552 (D): CB 40.814 40.814 40.423 0.390 RESID 552 (D): H 8.190 8.190 8.597 -0.407 RESID 553 (G): N 108.043 108.043 107.171 0.872 RESID 553 (G): C 179.757 179.757 175.413 4.344 RESID 553 (G): CA 45.626 45.626 45.412 0.214 RESID 553 (G): H 8.130 8.130 8.024 0.106 RESID 554 (L): N 121.485 121.485 121.872 -0.387 RESID 554 (L): HA 4.168 4.168 4.099 0.069 RESID 554 (L): C 176.732 176.732 177.990 -1.258 RESID 554 (L): CA 56.145 56.145 57.821 -1.676 RESID 554 (L): CB 42.513 42.513 42.005 0.508 RESID 554 (L): H 8.081 8.081 7.315 0.766 RESID 555 (I): N 117.390 117.390 118.773 -1.383 RESID 555 (I): HA 3.954 3.954 4.054 -0.100 RESID 555 (I): C 178.242 178.242 176.475 1.767 RESID 555 (I): CA 61.929 61.929 59.248 2.681 RESID 555 (I): CB 38.317 38.317 34.617 3.700 RESID 555 (I): H 7.976 7.976 7.730 0.246 RESID 556 (C): N 119.495 119.495 123.047 -3.552 RESID 556 (C): HA 4.411 4.411 4.212 0.199 RESID 556 (C): C 178.872 178.872 176.805 2.067 RESID 556 (C): CA 56.233 56.233 61.224 -4.991 RESID 556 (C): CB 41.438 41.438 26.231 15.207 RESID 556 (C): H 8.214 8.214 8.396 -0.182 RESID 557 (G): N 108.419 108.419 108.495 -0.076 RESID 557 (G): C 180.393 180.393 175.853 4.540 RESID 557 (G): CA 45.701 45.701 46.672 -0.971 RESID 557 (G): H 8.141 8.141 8.557 -0.416 RESID 558 (L): N 120.318 120.318 119.276 1.042 RESID 558 (L): HA 4.237 4.237 4.347 -0.110 RESID 558 (L): C 177.398 177.398 176.257 1.141 RESID 558 (L): CA 55.730 55.730 54.621 1.109 RESID 558 (L): CB 42.585 42.585 40.062 2.523 RESID 558 (L): H 7.837 7.837 7.348 0.489 RESID 559 (R): N 119.828 119.828 119.165 0.663 RESID 559 (R): HA 4.245 4.245 4.383 -0.138 RESID 559 (R): C 179.052 179.052 175.413 3.639 RESID 559 (R): CA 55.773 55.773 54.438 1.335 RESID 559 (R): CB 31.191 31.191 30.410 0.781 RESID 559 (R): H 8.007 8.007 7.657 0.350 N HA C CA CB H RESID 509 (P): ----- -0.278 0.852 -0.081 -0.234 ----- RESID 510 (K): 5.946 0.218 2.652 -1.425 2.152 0.014 RESID 511 (C): 1.217 0.247 5.632 -4.936 16.233 0.026 RESID 512 (N): 1.805 -0.120 ----- -0.275 -1.329 0.123 RESID 513 (P): ----- -0.628 1.805 0.662 0.595 ----- RESID 514 (N): 0.202 -0.144 3.707 -0.325 -0.164 0.116 RESID 515 (L): -1.420 -0.330 1.736 1.018 1.423 0.154 RESID 516 (H): -3.476 0.148 4.370 -2.242 -1.367 0.490 RESID 517 (Y): 1.654 -0.112 2.549 -0.387 0.859 0.202 RESID 518 (W): 1.034 -0.355 1.121 -0.216 -1.272 -0.501 RESID 519 (T): 0.436 0.579 4.655 -3.736 2.492 -0.102 RESID 520 (T): -3.410 -0.040 3.293 -1.672 0.964 -0.592 RESID 521 (Q): -0.439 0.014 1.505 -2.691 0.111 -0.203 RESID 522 (D): 2.772 -0.246 0.552 0.140 0.033 0.346 RESID 523 (E): 1.164 -0.087 -0.150 -0.941 -0.144 0.427 RESID 524 (G): 3.189 ----- 6.381 1.116 ----- 0.588 RESID 525 (A): -0.689 -0.211 -0.618 -0.029 -1.091 0.104 RESID 526 (A): -0.333 -0.527 -0.340 0.594 -0.854 0.168 RESID 527 (I): 4.037 -0.266 0.760 1.547 0.988 0.237 RESID 528 (G): 0.342 ----- 4.633 -1.183 ----- -0.526 RESID 529 (L): 3.722 -0.697 0.129 0.181 -0.026 0.656 RESID 530 (A): 0.921 -0.626 -1.644 1.981 -0.862 0.691 RESID 531 (W): -8.965 -0.031 3.004 -1.688 0.723 -1.005 RESID 532 (I): 8.658 -0.695 ----- 6.055 ----- -0.444 RESID 533 (P): ----- -0.099 ----- 0.719 1.582 ----- RESID 534 (Y): ----- -0.345 ----- 1.178 -0.669 0.029 RESID 535 (F): ----- 0.002 -0.951 -1.088 1.152 -0.334 RESID 536 (G): 1.840 ----- ----- 1.719 ----- 0.065 RESID 537 (P): ----- -0.473 -1.316 2.498 -0.332 ----- RESID 538 (A): -1.240 0.053 -3.475 0.071 0.236 -0.415 RESID 539 (A): 1.060 -0.180 -4.175 -0.098 1.746 -0.157 RESID 540 (E): -4.129 -0.175 -0.536 -0.442 -0.625 -0.646 RESID 541 (G): 2.393 ----- 3.672 0.519 ----- -0.075 RESID 542 (I): 3.427 -0.137 1.336 1.660 0.649 -0.015 RESID 543 (Y): 1.392 -0.366 4.088 2.207 -1.490 -0.003 RESID 544 (A): -1.969 -0.412 -2.220 1.257 -1.230 -0.013 RESID 545 (E): -2.344 -0.340 -1.557 0.795 -2.573 -0.200 RESID 546 (G): -1.877 ----- 6.061 -1.368 ----- -0.492 RESID 547 (L): 7.050 -0.348 0.744 -0.525 0.811 0.142 RESID 548 (M): -3.180 -0.295 0.834 0.247 -0.437 -0.388 RESID 549 (H): 0.889 -0.188 4.416 -1.695 0.362 -0.383 RESID 550 (N): 2.336 -0.087 3.974 -1.094 -0.927 0.627 RESID 551 (Q): 1.097 0.106 2.986 0.266 2.237 0.192 RESID 552 (D): 1.617 -0.334 0.221 2.561 0.390 -0.407 RESID 553 (G): 0.872 ----- 4.344 0.214 ----- 0.106 RESID 554 (L): -0.387 0.069 -1.258 -1.676 0.508 0.766 RESID 555 (I): -1.383 -0.100 1.767 2.681 3.700 0.246 RESID 556 (C): -3.552 0.199 2.067 -4.991 15.207 -0.182 RESID 557 (G): -0.076 ----- 4.540 -0.971 ----- -0.416 RESID 558 (L): 1.042 -0.110 1.141 1.109 2.523 0.489 RESID 559 (R): 0.663 -0.138 3.639 1.335 0.781 0.350 DATA CS_STAT_INFO N RMS: 3.033 ppm Count: 46 Average Difference: -0.473 +/- 3.029 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 45 Average Difference: 0.177 +/- 0.259 ppm DATA CS_STAT_INFO C RMS: 2.998 ppm Count: 46 Average Difference: -1.672 +/- 2.516 ppm DATA CS_STAT_INFO CA RMS: 1.871 ppm Count: 52 Average Difference: 0.042 +/- 1.889 ppm DATA CS_STAT_INFO CB RMS: 3.587 ppm Count: 44 Average Difference: -0.962 +/- 3.495 ppm DATA CS_STAT_INFO HN RMS: 0.390 ppm Count: 48 Average Difference: 0.000 +/- 0.394 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 119.377 1.344 RESID 508 (Q): HA 4.607 4.607 4.750 -0.143 RESID 508 (Q): CA 53.627 53.627 53.570 0.057 RESID 508 (Q): CB 28.849 28.849 29.305 -0.456 RESID 508 (Q): H 8.575 8.575 8.536 0.040 RESID 509 (P): HA 4.329 4.329 4.279 0.050 RESID 509 (P): C 177.740 177.740 176.619 1.121 RESID 509 (P): CA 63.094 63.094 64.491 -1.397 RESID 509 (P): CB 32.083 32.083 32.187 -0.104 RESID 510 (K): N 121.228 121.228 112.714 8.514 RESID 510 (K): HA 4.233 4.233 4.234 -0.001 RESID 510 (K): C 177.951 177.951 174.896 3.055 RESID 510 (K): CA 55.910 55.910 56.279 -0.369 RESID 510 (K): CB 32.985 32.985 31.893 1.092 RESID 510 (K): H 8.330 8.330 8.178 0.152 RESID 511 (C): N 119.374 119.374 119.883 -0.509 RESID 511 (C): HA 4.562 4.562 4.229 0.333 RESID 511 (C): C 180.885 180.885 174.188 6.697 RESID 511 (C): CA 55.085 55.085 59.475 -4.390 RESID 511 (C): CB 41.809 41.809 25.613 16.196 RESID 511 (C): H 8.284 8.284 8.516 -0.232 RESID 512 (N): N 122.292 122.292 121.526 0.766 RESID 512 (N): HA 4.898 4.898 4.994 -0.096 RESID 512 (N): CA 50.921 50.921 50.199 0.722 RESID 512 (N): CB 39.105 39.105 38.321 0.784 RESID 512 (N): H 8.614 8.614 8.412 0.202 RESID 513 (P): HA 4.294 4.294 4.353 -0.059 RESID 513 (P): C 177.920 177.920 176.194 1.726 RESID 513 (P): CA 63.373 63.373 64.188 -0.815 RESID 513 (P): CB 31.880 31.880 31.575 0.305 RESID 514 (N): N 117.476 117.476 115.550 1.926 RESID 514 (N): HA 4.557 4.557 4.482 0.075 RESID 514 (N): C 179.369 179.369 175.295 4.074 RESID 514 (N): CA 53.454 53.454 53.628 -0.174 RESID 514 (N): CB 38.954 38.954 38.822 0.132 RESID 514 (N): H 8.285 8.285 8.103 0.182 RESID 515 (L): N 121.054 121.054 122.450 -1.396 RESID 515 (L): HA 4.154 4.154 4.352 -0.198 RESID 515 (L): C 177.719 177.719 176.217 1.502 RESID 515 (L): CA 55.268 55.268 53.886 1.382 RESID 515 (L): CB 42.079 42.079 40.268 1.811 RESID 515 (L): H 7.770 7.770 7.455 0.315 RESID 516 (H): N 117.461 117.461 119.745 -2.284 RESID 516 (H): HA 4.451 4.451 4.569 -0.118 RESID 516 (H): C 179.871 179.871 175.864 4.007 RESID 516 (H): CA 55.414 55.414 58.060 -2.646 RESID 516 (H): CB 28.867 28.867 29.855 -0.988 RESID 516 (H): H 8.126 8.126 7.499 0.627 RESID 517 (Y): N 120.302 120.302 117.564 2.738 RESID 517 (Y): HA 4.222 4.222 4.289 -0.067 RESID 517 (Y): C 178.883 178.883 176.763 2.120 RESID 517 (Y): CA 59.410 59.410 58.694 0.716 RESID 517 (Y): CB 38.843 38.843 37.857 0.986 RESID 517 (Y): H 8.101 8.101 7.847 0.254 RESID 518 (W): N 118.660 118.660 117.705 0.955 RESID 518 (W): HA 4.569 4.569 5.093 -0.524 RESID 518 (W): C 178.468 178.468 176.907 1.561 RESID 518 (W): CA 57.501 57.501 57.263 0.238 RESID 518 (W): CB 29.619 29.619 31.250 -1.631 RESID 518 (W): H 7.665 7.665 8.002 -0.337 RESID 519 (T): N 112.373 112.373 111.915 0.458 RESID 519 (T): HA 4.351 4.351 3.903 0.448 RESID 519 (T): C 179.594 179.594 175.324 4.270 RESID 519 (T): CA 61.654 61.654 64.885 -3.231 RESID 519 (T): CB 69.859 69.859 67.711 2.148 RESID 519 (T): H 7.894 7.894 7.990 -0.096 RESID 520 (T): N 114.438 114.438 115.953 -1.515 RESID 520 (T): HA 4.256 4.256 4.347 -0.091 RESID 520 (T): C 179.419 179.419 176.204 3.215 RESID 520 (T): CA 62.019 62.019 63.982 -1.963 RESID 520 (T): CB 69.709 69.709 68.950 0.759 RESID 520 (T): H 7.957 7.957 8.701 -0.745 RESID 521 (Q): N 121.453 121.453 121.424 0.029 RESID 521 (Q): HA 4.175 4.175 4.195 -0.020 RESID 521 (Q): C 178.345 178.345 176.757 1.588 RESID 521 (Q): CA 56.302 56.302 59.177 -2.875 RESID 521 (Q): CB 29.118 29.118 28.818 0.300 RESID 521 (Q): H 8.224 8.224 8.536 -0.312 RESID 522 (D): N 120.227 120.227 117.763 2.464 RESID 522 (D): HA 4.461 4.461 4.776 -0.315 RESID 522 (D): C 177.838 177.838 177.458 0.380 RESID 522 (D): CA 54.741 54.741 55.228 -0.487 RESID 522 (D): CB 40.847 40.847 41.169 -0.322 RESID 522 (D): H 8.155 8.155 7.759 0.396 RESID 523 (E): N 120.511 120.511 119.125 1.386 RESID 523 (E): HA 4.102 4.102 4.165 -0.063 RESID 523 (E): C 177.165 177.165 177.373 -0.208 RESID 523 (E): CA 57.161 57.161 57.971 -0.810 RESID 523 (E): CB 29.153 29.153 29.391 -0.238 RESID 523 (E): H 8.250 8.250 7.857 0.393 RESID 524 (G): N 108.395 108.395 106.272 2.123 RESID 524 (G): C 179.999 179.999 173.679 6.320 RESID 524 (G): CA 45.791 45.791 44.761 1.030 RESID 524 (G): H 8.308 8.308 7.804 0.504 RESID 525 (A): N 123.026 123.026 123.578 -0.552 RESID 525 (A): HA 4.139 4.139 4.399 -0.260 RESID 525 (A): C 176.642 176.642 177.301 -0.659 RESID 525 (A): CA 52.706 52.706 52.801 -0.095 RESID 525 (A): CB 19.148 19.148 20.299 -1.151 RESID 525 (A): H 7.884 7.884 7.753 0.131 RESID 526 (A): N 121.593 121.593 122.034 -0.441 RESID 526 (A): HA 4.164 4.164 4.747 -0.583 RESID 526 (A): C 176.320 176.320 176.722 -0.402 RESID 526 (A): CA 52.788 52.788 52.192 0.596 RESID 526 (A): CB 19.055 19.055 19.956 -0.901 RESID 526 (A): H 8.027 8.027 7.904 0.123 RESID 527 (I): N 117.907 117.907 114.023 3.884 RESID 527 (I): HA 3.874 3.874 4.221 -0.347 RESID 527 (I): C 177.983 177.983 177.275 0.708 RESID 527 (I): CA 61.894 61.894 60.466 1.428 RESID 527 (I): CB 38.485 38.485 37.578 0.907 RESID 527 (I): H 7.913 7.913 7.771 0.142 RESID 528 (G): N 109.328 109.328 109.078 0.250 RESID 528 (G): C 180.040 180.040 175.385 4.655 RESID 528 (G): CA 45.877 45.877 47.037 -1.160 RESID 528 (G): H 8.045 8.045 8.652 -0.607 RESID 529 (L): N 119.297 119.297 116.775 2.522 RESID 529 (L): HA 4.076 4.076 4.777 -0.701 RESID 529 (L): C 177.413 177.413 177.556 -0.143 RESID 529 (L): CA 55.759 55.759 55.839 -0.080 RESID 529 (L): CB 42.321 42.321 42.452 -0.131 RESID 529 (L): H 8.083 8.083 7.565 0.518 RESID 530 (A): N 120.355 120.355 119.704 0.651 RESID 530 (A): HA 4.035 4.035 4.532 -0.497 RESID 530 (A): C 177.142 177.142 177.836 -0.694 RESID 530 (A): CA 53.814 53.814 51.903 1.911 RESID 530 (A): CB 18.780 18.780 19.188 -0.407 RESID 530 (A): H 8.015 8.015 7.352 0.663 RESID 531 (W): N 114.575 114.575 120.409 -5.834 RESID 531 (W): HA 4.589 4.589 4.403 0.186 RESID 531 (W): C 177.968 177.968 175.448 2.520 RESID 531 (W): CA 56.378 56.378 60.069 -3.692 RESID 531 (W): CB 29.409 29.409 29.919 -0.510 RESID 531 (W): H 7.398 7.398 8.200 -0.802 RESID 532 (I): N 121.501 121.501 112.083 9.418 RESID 532 (I): HA 3.768 3.768 4.491 -0.723 RESID 532 (I): CA 63.813 63.813 57.169 6.644 RESID 532 (I): H 7.197 7.197 7.270 -0.073 RESID 533 (P): HA 4.169 4.169 4.197 -0.028 RESID 533 (P): CA 64.431 64.431 63.609 0.822 RESID 533 (P): CB 32.238 32.238 30.947 1.291 RESID 534 (Y): HA 4.086 4.086 4.381 -0.295 RESID 534 (Y): CA 60.819 60.819 59.322 1.498 RESID 534 (Y): CB 38.437 38.437 38.933 -0.496 RESID 534 (Y): H 8.066 8.066 7.896 0.170 RESID 535 (F): HA 4.316 4.316 4.299 0.017 RESID 535 (F): C 175.669 175.669 176.444 -0.775 RESID 535 (F): CA 58.885 58.885 59.438 -0.553 RESID 535 (F): CB 40.304 40.304 39.272 1.032 RESID 535 (F): H 8.123 8.123 8.156 -0.033 RESID 536 (G): N 107.103 107.103 105.790 1.313 RESID 536 (G): CA 46.510 46.510 44.822 1.688 RESID 536 (G): H 8.031 8.031 7.903 0.128 RESID 537 (P): HA 4.210 4.210 4.511 -0.301 RESID 537 (P): C 175.183 175.183 176.556 -1.373 RESID 537 (P): CA 64.563 64.563 62.527 2.036 RESID 537 (P): CB 31.618 31.618 31.781 -0.163 RESID 538 (A): N 120.228 120.228 121.564 -1.336 RESID 538 (A): HA 4.095 4.095 4.011 0.084 RESID 538 (A): C 175.268 175.268 178.820 -3.552 RESID 538 (A): CA 54.373 54.373 54.309 0.063 RESID 538 (A): CB 18.694 18.694 18.532 0.162 RESID 538 (A): H 7.799 7.799 8.234 -0.435 RESID 539 (A): N 120.412 120.412 119.302 1.110 RESID 539 (A): HA 3.883 3.883 4.113 -0.230 RESID 539 (A): C 175.516 175.516 179.715 -4.199 RESID 539 (A): CA 54.526 54.526 54.644 -0.118 RESID 539 (A): CB 18.780 18.780 16.993 1.787 RESID 539 (A): H 8.208 8.208 8.378 -0.170 RESID 540 (E): N 116.209 116.209 119.782 -3.573 RESID 540 (E): HA 3.933 3.933 4.066 -0.133 RESID 540 (E): C 176.525 176.525 177.236 -0.711 RESID 540 (E): CA 58.522 58.522 59.011 -0.489 RESID 540 (E): CB 28.907 28.907 29.485 -0.578 RESID 540 (E): H 8.162 8.162 8.699 -0.537 RESID 541 (G): N 107.297 107.297 104.877 2.420 RESID 541 (G): C 178.784 178.784 175.185 3.599 RESID 541 (G): CA 45.692 45.692 45.195 0.497 RESID 541 (G): H 8.033 8.033 8.109 -0.076 RESID 542 (I): N 121.066 121.066 118.097 2.969 RESID 542 (I): HA 3.765 3.765 4.015 -0.250 RESID 542 (I): C 176.804 176.804 175.896 0.908 RESID 542 (I): CA 63.871 63.871 62.332 1.539 RESID 542 (I): CB 38.075 38.075 37.580 0.495 RESID 542 (I): H 7.870 7.870 7.989 -0.119 RESID 543 (Y): N 120.347 120.347 119.716 0.631 RESID 543 (Y): HA 4.144 4.144 4.619 -0.475 RESID 543 (Y): C 179.780 179.780 175.797 3.983 RESID 543 (Y): CA 60.629 60.629 58.911 1.718 RESID 543 (Y): CB 38.425 38.425 40.134 -1.709 RESID 543 (Y): H 8.066 8.066 8.260 -0.194 RESID 544 (A): N 119.787 119.787 121.883 -2.096 RESID 544 (A): HA 3.926 3.926 4.501 -0.575 RESID 544 (A): C 175.014 175.014 177.264 -2.250 RESID 544 (A): CA 54.262 54.262 53.117 1.145 RESID 544 (A): CB 18.991 18.991 20.339 -1.348 RESID 544 (A): H 7.910 7.910 7.985 -0.075 RESID 545 (E): N 115.906 115.906 118.421 -2.515 RESID 545 (E): HA 4.056 4.056 4.429 -0.373 RESID 545 (E): C 176.541 176.541 178.080 -1.539 RESID 545 (E): CA 56.978 56.978 56.153 0.825 RESID 545 (E): CB 29.625 29.625 32.191 -2.566 RESID 545 (E): H 7.866 7.866 8.118 -0.252 RESID 546 (G): N 107.293 107.293 109.441 -2.148 RESID 546 (G): C 180.358 180.358 174.267 6.091 RESID 546 (G): CA 45.645 45.645 46.979 -1.334 RESID 546 (G): H 8.019 8.019 8.497 -0.478 RESID 547 (L): N 121.469 121.469 114.566 6.903 RESID 547 (L): HA 4.147 4.147 4.370 -0.223 RESID 547 (L): C 176.730 176.730 175.784 0.946 RESID 547 (L): CA 55.851 55.851 56.327 -0.476 RESID 547 (L): CB 42.514 42.514 41.678 0.836 RESID 547 (L): H 7.892 7.892 7.764 0.128 RESID 548 (M): N 116.092 116.092 118.865 -2.773 RESID 548 (M): HA 4.218 4.218 4.444 -0.226 RESID 548 (M): C 177.832 177.832 176.325 1.507 RESID 548 (M): CA 55.861 55.861 54.880 0.981 RESID 548 (M): CB 32.338 32.338 32.783 -0.445 RESID 548 (M): H 7.995 7.995 8.200 -0.205 RESID 549 (H): N 116.959 116.959 113.560 3.399 RESID 549 (H): HA 4.577 4.577 4.686 -0.109 RESID 549 (H): C 179.852 179.852 175.918 3.934 RESID 549 (H): CA 55.656 55.656 56.412 -0.756 RESID 549 (H): CB 28.847 28.847 28.586 0.261 RESID 549 (H): H 8.074 8.074 8.024 0.050 RESID 550 (N): N 118.599 118.599 117.012 1.587 RESID 550 (N): HA 4.611 4.611 4.836 -0.225 RESID 550 (N): C 178.753 178.753 175.208 3.545 RESID 550 (N): CA 53.651 53.651 54.567 -0.916 RESID 550 (N): CB 38.884 38.884 39.330 -0.446 RESID 550 (N): H 8.235 8.235 8.011 0.224 RESID 551 (Q): N 119.902 119.902 119.142 0.760 RESID 551 (Q): HA 4.203 4.203 4.192 0.011 RESID 551 (Q): C 178.390 178.390 175.738 2.652 RESID 551 (Q): CA 56.276 56.276 56.509 -0.233 RESID 551 (Q): CB 28.931 28.931 27.073 1.858 RESID 551 (Q): H 8.359 8.359 7.644 0.715 RESID 552 (D): N 119.524 119.524 121.201 -1.677 RESID 552 (D): HA 4.448 4.448 4.817 -0.369 RESID 552 (D): C 177.522 177.522 176.273 1.249 RESID 552 (D): CA 54.856 54.856 53.923 0.932 RESID 552 (D): CB 40.814 40.814 40.619 0.195 RESID 552 (D): H 8.190 8.190 8.841 -0.651 RESID 553 (G): N 108.043 108.043 104.467 3.576 RESID 553 (G): C 179.757 179.757 173.597 6.160 RESID 553 (G): CA 45.626 45.626 45.196 0.430 RESID 553 (G): H 8.130 8.130 8.242 -0.112 RESID 554 (L): N 121.485 121.485 119.237 2.248 RESID 554 (L): HA 4.168 4.168 4.414 -0.246 RESID 554 (L): C 176.732 176.732 178.366 -1.634 RESID 554 (L): CA 56.145 56.145 56.628 -0.483 RESID 554 (L): CB 42.513 42.513 42.065 0.448 RESID 554 (L): H 8.081 8.081 7.726 0.355 RESID 555 (I): N 117.390 117.390 119.725 -2.335 RESID 555 (I): HA 3.954 3.954 4.085 -0.131 RESID 555 (I): C 178.242 178.242 177.519 0.723 RESID 555 (I): CA 61.929 61.929 61.882 0.047 RESID 555 (I): CB 38.317 38.317 36.004 2.313 RESID 555 (I): H 7.976 7.976 8.211 -0.235 RESID 556 (C): N 119.495 119.495 113.689 5.806 RESID 556 (C): HA 4.411 4.411 4.376 0.035 RESID 556 (C): C 178.872 178.872 176.603 2.269 RESID 556 (C): CA 56.233 56.233 57.777 -1.544 RESID 556 (C): CB 41.438 41.438 25.726 15.712 RESID 556 (C): H 8.214 8.214 8.212 0.002 RESID 557 (G): N 108.419 108.419 109.870 -1.451 RESID 557 (G): C 180.393 180.393 175.347 5.046 RESID 557 (G): CA 45.701 45.701 46.543 -0.842 RESID 557 (G): H 8.141 8.141 7.632 0.509 RESID 558 (L): N 120.318 120.318 117.928 2.390 RESID 558 (L): HA 4.237 4.237 3.968 0.269 RESID 558 (L): C 177.398 177.398 177.472 -0.074 RESID 558 (L): CA 55.730 55.730 56.886 -1.157 RESID 558 (L): CB 42.585 42.585 41.539 1.046 RESID 558 (L): H 7.837 7.837 7.290 0.547 RESID 559 (R): N 119.828 119.828 116.208 3.620 RESID 559 (R): HA 4.245 4.245 4.101 0.144 RESID 559 (R): C 179.052 179.052 176.220 2.832 RESID 559 (R): CA 55.773 55.773 56.949 -1.176 RESID 559 (R): CB 31.191 31.191 29.085 2.106 RESID 559 (R): H 8.007 8.007 8.142 -0.135 N HA C CA CB H RESID 509 (P): ----- 0.050 1.121 -1.397 -0.104 ----- RESID 510 (K): 8.514 -0.001 3.055 -0.369 1.092 0.152 RESID 511 (C): -0.509 0.333 6.697 -4.390 16.196 -0.232 RESID 512 (N): 0.766 -0.096 ----- 0.722 0.784 0.202 RESID 513 (P): ----- -0.059 1.726 -0.815 0.305 ----- RESID 514 (N): 1.926 0.075 4.074 -0.174 0.132 0.182 RESID 515 (L): -1.396 -0.198 1.502 1.382 1.811 0.315 RESID 516 (H): -2.284 -0.118 4.007 -2.646 -0.988 0.627 RESID 517 (Y): 2.738 -0.067 2.120 0.716 0.986 0.254 RESID 518 (W): 0.955 -0.524 1.561 0.238 -1.631 -0.337 RESID 519 (T): 0.458 0.448 4.270 -3.231 2.148 -0.096 RESID 520 (T): -1.515 -0.091 3.215 -1.963 0.759 -0.745 RESID 521 (Q): 0.029 -0.020 1.588 -2.875 0.300 -0.312 RESID 522 (D): 2.464 -0.315 0.380 -0.487 -0.322 0.396 RESID 523 (E): 1.386 -0.063 -0.208 -0.810 -0.238 0.393 RESID 524 (G): 2.123 ----- 6.320 1.030 ----- 0.504 RESID 525 (A): -0.552 -0.260 -0.659 -0.095 -1.151 0.131 RESID 526 (A): -0.441 -0.583 -0.402 0.596 -0.901 0.123 RESID 527 (I): 3.884 -0.347 0.708 1.428 0.907 0.142 RESID 528 (G): 0.250 ----- 4.655 -1.160 ----- -0.607 RESID 529 (L): 2.522 -0.701 -0.143 -0.080 -0.131 0.518 RESID 530 (A): 0.651 -0.497 -0.694 1.911 -0.407 0.663 RESID 531 (W): -5.834 0.186 2.520 -3.692 -0.510 -0.802 RESID 532 (I): 9.418 -0.723 ----- 6.644 ----- -0.073 RESID 533 (P): ----- -0.028 ----- 0.822 1.291 ----- RESID 534 (Y): ----- -0.295 ----- 1.498 -0.496 0.170 RESID 535 (F): ----- 0.017 -0.775 -0.553 1.032 -0.033 RESID 536 (G): 1.313 ----- ----- 1.688 ----- 0.128 RESID 537 (P): ----- -0.301 -1.373 2.036 -0.163 ----- RESID 538 (A): -1.336 0.084 -3.552 0.063 0.162 -0.435 RESID 539 (A): 1.110 -0.230 -4.199 -0.118 1.787 -0.170 RESID 540 (E): -3.573 -0.133 -0.711 -0.489 -0.578 -0.537 RESID 541 (G): 2.420 ----- 3.599 0.497 ----- -0.076 RESID 542 (I): 2.969 -0.250 0.908 1.539 0.495 -0.119 RESID 543 (Y): 0.631 -0.475 3.983 1.718 -1.709 -0.194 RESID 544 (A): -2.096 -0.575 -2.250 1.145 -1.348 -0.075 RESID 545 (E): -2.515 -0.373 -1.539 0.825 -2.566 -0.252 RESID 546 (G): -2.148 ----- 6.091 -1.334 ----- -0.478 RESID 547 (L): 6.903 -0.223 0.946 -0.476 0.836 0.128 RESID 548 (M): -2.773 -0.226 1.507 0.981 -0.445 -0.205 RESID 549 (H): 3.399 -0.109 3.934 -0.756 0.261 0.050 RESID 550 (N): 1.587 -0.225 3.545 -0.916 -0.446 0.224 RESID 551 (Q): 0.760 0.011 2.652 -0.233 1.858 0.715 RESID 552 (D): -1.677 -0.369 1.249 0.932 0.195 -0.651 RESID 553 (G): 3.576 ----- 6.160 0.430 ----- -0.112 RESID 554 (L): 2.248 -0.246 -1.634 -0.483 0.448 0.355 RESID 555 (I): -2.335 -0.131 0.723 0.047 2.313 -0.235 RESID 556 (C): 5.806 0.035 2.269 -1.544 15.712 0.002 RESID 557 (G): -1.451 ----- 5.046 -0.842 ----- 0.509 RESID 558 (L): 2.390 0.269 -0.074 -1.157 1.046 0.547 RESID 559 (R): 3.620 0.144 2.832 -1.176 2.106 -0.135 DATA CS_STAT_INFO N RMS: 3.139 ppm Count: 46 Average Difference: -0.994 +/- 3.010 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 45 Average Difference: 0.163 +/- 0.257 ppm DATA CS_STAT_INFO C RMS: 3.051 ppm Count: 46 Average Difference: -1.668 +/- 2.582 ppm DATA CS_STAT_INFO CA RMS: 1.706 ppm Count: 52 Average Difference: 0.102 +/- 1.719 ppm DATA CS_STAT_INFO CB RMS: 3.574 ppm Count: 44 Average Difference: -0.918 +/- 3.494 ppm DATA CS_STAT_INFO HN RMS: 0.369 ppm Count: 48 Average Difference: -0.012 +/- 0.373 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 508 (Q): N 120.721 120.721 120.143 0.578 RESID 508 (Q): HA 4.607 4.607 4.743 -0.136 RESID 508 (Q): CA 53.627 53.627 54.138 -0.511 RESID 508 (Q): CB 28.849 28.849 29.421 -0.572 RESID 508 (Q): H 8.575 8.575 8.507 0.068 RESID 509 (P): HA 4.329 4.329 4.421 -0.092 RESID 509 (P): C 177.740 177.740 177.093 0.647 RESID 509 (P): CA 63.094 63.094 63.980 -0.886 RESID 509 (P): CB 32.083 32.083 32.448 -0.365 RESID 510 (K): N 121.228 121.228 113.867 7.361 RESID 510 (K): HA 4.233 4.233 4.274 -0.041 RESID 510 (K): C 177.951 177.951 175.630 2.321 RESID 510 (K): CA 55.910 55.910 56.348 -0.438 RESID 510 (K): CB 32.985 32.985 32.644 0.341 RESID 510 (K): H 8.330 8.330 8.299 0.031 RESID 511 (C): N 119.374 119.374 119.601 -0.227 RESID 511 (C): HA 4.562 4.562 4.370 0.192 RESID 511 (C): C 180.885 180.885 174.020 6.865 RESID 511 (C): CA 55.085 55.085 59.566 -4.481 RESID 511 (C): CB 41.809 41.809 25.123 16.686 RESID 511 (C): H 8.284 8.284 8.417 -0.133 RESID 512 (N): N 122.292 122.292 119.204 3.088 RESID 512 (N): HA 4.898 4.898 5.061 -0.163 RESID 512 (N): CA 50.921 50.921 52.174 -1.253 RESID 512 (N): CB 39.105 39.105 39.677 -0.572 RESID 512 (N): H 8.614 8.614 8.308 0.306 RESID 513 (P): HA 4.294 4.294 4.836 -0.542 RESID 513 (P): C 177.920 177.920 176.792 1.128 RESID 513 (P): CA 63.373 63.373 63.884 -0.511 RESID 513 (P): CB 31.880 31.880 31.826 0.054 RESID 514 (N): N 117.476 117.476 116.149 1.327 RESID 514 (N): HA 4.557 4.557 4.637 -0.080 RESID 514 (N): C 179.369 179.369 175.579 3.790 RESID 514 (N): CA 53.454 53.454 54.942 -1.488 RESID 514 (N): CB 38.954 38.954 39.148 -0.194 RESID 514 (N): H 8.285 8.285 8.311 -0.026 RESID 515 (L): N 121.054 121.054 122.148 -1.094 RESID 515 (L): HA 4.154 4.154 4.564 -0.410 RESID 515 (L): C 177.719 177.719 176.086 1.633 RESID 515 (L): CA 55.268 55.268 53.648 1.620 RESID 515 (L): CB 42.079 42.079 40.111 1.968 RESID 515 (L): H 7.770 7.770 7.465 0.305 RESID 516 (H): N 117.461 117.461 118.776 -1.315 RESID 516 (H): HA 4.451 4.451 4.461 -0.010 RESID 516 (H): C 179.871 179.871 175.534 4.337 RESID 516 (H): CA 55.414 55.414 56.711 -1.297 RESID 516 (H): CB 28.867 28.867 29.774 -0.907 RESID 516 (H): H 8.126 8.126 7.335 0.791 RESID 517 (Y): N 120.302 120.302 117.095 3.207 RESID 517 (Y): HA 4.222 4.222 4.193 0.029 RESID 517 (Y): C 178.883 178.883 175.719 3.164 RESID 517 (Y): CA 59.410 59.410 58.414 0.995 RESID 517 (Y): CB 38.843 38.843 37.623 1.220 RESID 517 (Y): H 8.101 8.101 7.581 0.520 RESID 518 (W): N 118.660 118.660 116.764 1.896 RESID 518 (W): HA 4.569 4.569 5.045 -0.476 RESID 518 (W): C 178.468 178.468 176.837 1.631 RESID 518 (W): CA 57.501 57.501 57.446 0.055 RESID 518 (W): CB 29.619 29.619 32.432 -2.813 RESID 518 (W): H 7.665 7.665 7.567 0.098 RESID 519 (T): N 112.373 112.373 111.763 0.610 RESID 519 (T): HA 4.351 4.351 3.789 0.562 RESID 519 (T): C 179.594 179.594 175.283 4.311 RESID 519 (T): CA 61.654 61.654 64.902 -3.248 RESID 519 (T): CB 69.859 69.859 67.544 2.314 RESID 519 (T): H 7.894 7.894 8.107 -0.213 RESID 520 (T): N 114.438 114.438 116.764 -2.326 RESID 520 (T): HA 4.256 4.256 4.391 -0.135 RESID 520 (T): C 179.419 179.419 176.127 3.292 RESID 520 (T): CA 62.019 62.019 64.291 -2.272 RESID 520 (T): CB 69.709 69.709 69.173 0.536 RESID 520 (T): H 7.957 7.957 8.702 -0.745 RESID 521 (Q): N 121.453 121.453 121.125 0.328 RESID 521 (Q): HA 4.175 4.175 4.203 -0.028 RESID 521 (Q): C 178.345 178.345 176.628 1.717 RESID 521 (Q): CA 56.302 56.302 59.017 -2.715 RESID 521 (Q): CB 29.118 29.118 28.893 0.225 RESID 521 (Q): H 8.224 8.224 8.448 -0.224 RESID 522 (D): N 120.227 120.227 117.563 2.664 RESID 522 (D): HA 4.461 4.461 4.790 -0.329 RESID 522 (D): C 177.838 177.838 177.446 0.392 RESID 522 (D): CA 54.741 54.741 55.562 -0.821 RESID 522 (D): CB 40.847 40.847 41.059 -0.212 RESID 522 (D): H 8.155 8.155 7.832 0.323 RESID 523 (E): N 120.511 120.511 119.043 1.468 RESID 523 (E): HA 4.102 4.102 4.215 -0.113 RESID 523 (E): C 177.165 177.165 176.996 0.169 RESID 523 (E): CA 57.161 57.161 58.008 -0.847 RESID 523 (E): CB 29.153 29.153 29.816 -0.663 RESID 523 (E): H 8.250 8.250 7.847 0.403 RESID 524 (G): N 108.395 108.395 103.806 4.589 RESID 524 (G): C 179.999 179.999 173.410 6.589 RESID 524 (G): CA 45.791 45.791 44.908 0.883 RESID 524 (G): H 8.308 8.308 7.634 0.674 RESID 525 (A): N 123.026 123.026 123.082 -0.056 RESID 525 (A): HA 4.139 4.139 4.675 -0.536 RESID 525 (A): C 176.642 176.642 177.270 -0.628 RESID 525 (A): CA 52.706 52.706 52.417 0.289 RESID 525 (A): CB 19.148 19.148 20.266 -1.118 RESID 525 (A): H 7.884 7.884 7.730 0.154 RESID 526 (A): N 121.593 121.593 121.696 -0.103 RESID 526 (A): HA 4.164 4.164 4.790 -0.626 RESID 526 (A): C 176.320 176.320 176.302 0.018 RESID 526 (A): CA 52.788 52.788 51.998 0.790 RESID 526 (A): CB 19.055 19.055 19.874 -0.819 RESID 526 (A): H 8.027 8.027 7.816 0.211 RESID 527 (I): N 117.907 117.907 112.904 5.003 RESID 527 (I): HA 3.874 3.874 4.368 -0.494 RESID 527 (I): C 177.983 177.983 177.594 0.389 RESID 527 (I): CA 61.894 61.894 60.343 1.551 RESID 527 (I): CB 38.485 38.485 38.176 0.309 RESID 527 (I): H 7.913 7.913 7.639 0.274 RESID 528 (G): N 109.328 109.328 109.098 0.230 RESID 528 (G): C 180.040 180.040 175.459 4.581 RESID 528 (G): CA 45.877 45.877 47.124 -1.247 RESID 528 (G): H 8.045 8.045 8.627 -0.582 RESID 529 (L): N 119.297 119.297 115.959 3.338 RESID 529 (L): HA 4.076 4.076 4.632 -0.556 RESID 529 (L): C 177.413 177.413 177.426 -0.013 RESID 529 (L): CA 55.759 55.759 56.050 -0.291 RESID 529 (L): CB 42.321 42.321 42.200 0.120 RESID 529 (L): H 8.083 8.083 7.561 0.522 RESID 530 (A): N 120.355 120.355 119.713 0.642 RESID 530 (A): HA 4.035 4.035 4.389 -0.354 RESID 530 (A): C 177.142 177.142 177.619 -0.477 RESID 530 (A): CA 53.814 53.814 51.708 2.106 RESID 530 (A): CB 18.780 18.780 18.890 -0.110 RESID 530 (A): H 8.015 8.015 7.611 0.404 RESID 531 (W): N 114.575 114.575 120.732 -6.157 RESID 531 (W): HA 4.589 4.589 4.539 0.050 RESID 531 (W): C 177.968 177.968 175.376 2.592 RESID 531 (W): CA 56.378 56.378 59.401 -3.023 RESID 531 (W): CB 29.409 29.409 29.816 -0.407 RESID 531 (W): H 7.398 7.398 8.327 -0.929 RESID 532 (I): N 121.501 121.501 112.059 9.442 RESID 532 (I): HA 3.768 3.768 4.379 -0.611 RESID 532 (I): CA 63.813 63.813 57.009 6.804 RESID 532 (I): H 7.197 7.197 7.219 -0.022 RESID 533 (P): HA 4.169 4.169 4.221 -0.052 RESID 533 (P): CA 64.431 64.431 63.396 1.035 RESID 533 (P): CB 32.238 32.238 31.012 1.226 RESID 534 (Y): HA 4.086 4.086 4.463 -0.377 RESID 534 (Y): CA 60.819 60.819 59.154 1.665 RESID 534 (Y): CB 38.437 38.437 39.016 -0.579 RESID 534 (Y): H 8.066 8.066 7.952 0.114 RESID 535 (F): HA 4.316 4.316 4.426 -0.110 RESID 535 (F): C 175.669 175.669 176.569 -0.900 RESID 535 (F): CA 58.885 58.885 59.196 -0.311 RESID 535 (F): CB 40.304 40.304 39.535 0.770 RESID 535 (F): H 8.123 8.123 8.122 0.001 RESID 536 (G): N 107.103 107.103 106.026 1.077 RESID 536 (G): CA 46.510 46.510 44.833 1.677 RESID 536 (G): H 8.031 8.031 7.956 0.075 RESID 537 (P): HA 4.210 4.210 4.550 -0.340 RESID 537 (P): C 175.183 175.183 176.714 -1.531 RESID 537 (P): CA 64.563 64.563 62.545 2.018 RESID 537 (P): CB 31.618 31.618 31.846 -0.228 RESID 538 (A): N 120.228 120.228 121.707 -1.479 RESID 538 (A): HA 4.095 4.095 4.028 0.067 RESID 538 (A): C 175.268 175.268 178.877 -3.609 RESID 538 (A): CA 54.373 54.373 54.399 -0.026 RESID 538 (A): CB 18.694 18.694 18.526 0.168 RESID 538 (A): H 7.799 7.799 8.275 -0.476 RESID 539 (A): N 120.412 120.412 119.369 1.043 RESID 539 (A): HA 3.883 3.883 4.086 -0.203 RESID 539 (A): C 175.516 175.516 179.806 -4.290 RESID 539 (A): CA 54.526 54.526 54.649 -0.123 RESID 539 (A): CB 18.780 18.780 16.907 1.873 RESID 539 (A): H 8.208 8.208 8.395 -0.187 RESID 540 (E): N 116.209 116.209 119.898 -3.689 RESID 540 (E): HA 3.933 3.933 4.046 -0.113 RESID 540 (E): C 176.525 176.525 177.709 -1.184 RESID 540 (E): CA 58.522 58.522 59.749 -1.227 RESID 540 (E): CB 28.907 28.907 29.626 -0.719 RESID 540 (E): H 8.162 8.162 8.729 -0.567 RESID 541 (G): N 107.297 107.297 103.483 3.814 RESID 541 (G): C 178.784 178.784 174.314 4.470 RESID 541 (G): CA 45.692 45.692 45.093 0.599 RESID 541 (G): H 8.033 8.033 8.569 -0.536 RESID 542 (I): N 121.066 121.066 113.686 7.380 RESID 542 (I): HA 3.765 3.765 4.043 -0.278 RESID 542 (I): C 176.804 176.804 175.864 0.940 RESID 542 (I): CA 63.871 63.871 60.291 3.580 RESID 542 (I): CB 38.075 38.075 37.602 0.473 RESID 542 (I): H 7.870 7.870 7.325 0.545 RESID 543 (Y): N 120.347 120.347 120.424 -0.077 RESID 543 (Y): HA 4.144 4.144 4.522 -0.378 RESID 543 (Y): C 179.780 179.780 175.973 3.807 RESID 543 (Y): CA 60.629 60.629 59.468 1.161 RESID 543 (Y): CB 38.425 38.425 39.986 -1.560 RESID 543 (Y): H 8.066 8.066 8.399 -0.333 RESID 544 (A): N 119.787 119.787 121.761 -1.974 RESID 544 (A): HA 3.926 3.926 4.433 -0.506 RESID 544 (A): C 175.014 175.014 177.640 -2.626 RESID 544 (A): CA 54.262 54.262 53.733 0.529 RESID 544 (A): CB 18.991 18.991 19.183 -0.192 RESID 544 (A): H 7.910 7.910 7.804 0.106 RESID 545 (E): N 115.906 115.906 118.108 -2.202 RESID 545 (E): HA 4.056 4.056 4.364 -0.308 RESID 545 (E): C 176.541 176.541 177.671 -1.130 RESID 545 (E): CA 56.978 56.978 56.465 0.513 RESID 545 (E): CB 29.625 29.625 30.649 -1.024 RESID 545 (E): H 7.866 7.866 7.969 -0.103 RESID 546 (G): N 107.293 107.293 109.135 -1.842 RESID 546 (G): C 180.358 180.358 174.534 5.824 RESID 546 (G): CA 45.645 45.645 46.882 -1.237 RESID 546 (G): H 8.019 8.019 8.576 -0.557 RESID 547 (L): N 121.469 121.469 113.592 7.877 RESID 547 (L): HA 4.147 4.147 4.410 -0.263 RESID 547 (L): C 176.730 176.730 176.007 0.723 RESID 547 (L): CA 55.851 55.851 56.038 -0.187 RESID 547 (L): CB 42.514 42.514 41.899 0.615 RESID 547 (L): H 7.892 7.892 7.616 0.276 RESID 548 (M): N 116.092 116.092 119.738 -3.646 RESID 548 (M): HA 4.218 4.218 4.438 -0.220 RESID 548 (M): C 177.832 177.832 176.764 1.068 RESID 548 (M): CA 55.861 55.861 55.503 0.358 RESID 548 (M): CB 32.338 32.338 32.903 -0.565 RESID 548 (M): H 7.995 7.995 8.095 -0.100 RESID 549 (H): N 116.959 116.959 115.865 1.094 RESID 549 (H): HA 4.577 4.577 4.690 -0.113 RESID 549 (H): C 179.852 179.852 175.106 4.746 RESID 549 (H): CA 55.656 55.656 57.372 -1.716 RESID 549 (H): CB 28.847 28.847 28.721 0.126 RESID 549 (H): H 8.074 8.074 8.154 -0.080 RESID 550 (N): N 118.599 118.599 116.625 1.974 RESID 550 (N): HA 4.611 4.611 4.851 -0.240 RESID 550 (N): C 178.753 178.753 175.274 3.479 RESID 550 (N): CA 53.651 53.651 54.201 -0.550 RESID 550 (N): CB 38.884 38.884 39.919 -1.035 RESID 550 (N): H 8.235 8.235 7.746 0.489 RESID 551 (Q): N 119.902 119.902 119.864 0.038 RESID 551 (Q): HA 4.203 4.203 4.199 0.004 RESID 551 (Q): C 178.390 178.390 175.374 3.016 RESID 551 (Q): CA 56.276 56.276 56.159 0.117 RESID 551 (Q): CB 28.931 28.931 26.811 2.120 RESID 551 (Q): H 8.359 8.359 7.433 0.926 RESID 552 (D): N 119.524 119.524 118.234 1.290 RESID 552 (D): HA 4.448 4.448 4.935 -0.487 RESID 552 (D): C 177.522 177.522 177.271 0.251 RESID 552 (D): CA 54.856 54.856 52.060 2.796 RESID 552 (D): CB 40.814 40.814 40.840 -0.026 RESID 552 (D): H 8.190 8.190 8.725 -0.535 RESID 553 (G): N 108.043 108.043 107.275 0.768 RESID 553 (G): C 179.757 179.757 175.600 4.157 RESID 553 (G): CA 45.626 45.626 45.413 0.214 RESID 553 (G): H 8.130 8.130 8.062 0.068 RESID 554 (L): N 121.485 121.485 123.232 -1.747 RESID 554 (L): HA 4.168 4.168 4.116 0.052 RESID 554 (L): C 176.732 176.732 177.859 -1.127 RESID 554 (L): CA 56.145 56.145 58.221 -2.076 RESID 554 (L): CB 42.513 42.513 41.979 0.534 RESID 554 (L): H 8.081 8.081 7.441 0.640 RESID 555 (I): N 117.390 117.390 118.441 -1.051 RESID 555 (I): HA 3.954 3.954 4.061 -0.107 RESID 555 (I): C 178.242 178.242 176.312 1.930 RESID 555 (I): CA 61.929 61.929 59.040 2.889 RESID 555 (I): CB 38.317 38.317 34.514 3.803 RESID 555 (I): H 7.976 7.976 7.837 0.139 RESID 556 (C): N 119.495 119.495 122.948 -3.453 RESID 556 (C): HA 4.411 4.411 4.263 0.148 RESID 556 (C): C 178.872 178.872 176.727 2.145 RESID 556 (C): CA 56.233 56.233 61.023 -4.790 RESID 556 (C): CB 41.438 41.438 26.506 14.932 RESID 556 (C): H 8.214 8.214 8.694 -0.480 RESID 557 (G): N 108.419 108.419 109.111 -0.692 RESID 557 (G): C 180.393 180.393 175.987 4.406 RESID 557 (G): CA 45.701 45.701 47.322 -1.621 RESID 557 (G): H 8.141 8.141 8.745 -0.604 RESID 558 (L): N 120.318 120.318 118.694 1.624 RESID 558 (L): HA 4.237 4.237 4.175 0.062 RESID 558 (L): C 177.398 177.398 177.652 -0.254 RESID 558 (L): CA 55.730 55.730 56.227 -0.497 RESID 558 (L): CB 42.585 42.585 40.747 1.838 RESID 558 (L): H 7.837 7.837 7.325 0.512 RESID 559 (R): N 119.828 119.828 120.968 -1.140 RESID 559 (R): HA 4.245 4.245 4.109 0.136 RESID 559 (R): C 179.052 179.052 176.202 2.850 RESID 559 (R): CA 55.773 55.773 56.240 -0.467 RESID 559 (R): CB 31.191 31.191 29.523 1.668 RESID 559 (R): H 8.007 8.007 8.007 -0.000 N HA C CA CB H RESID 509 (P): ----- -0.092 0.647 -0.886 -0.365 ----- RESID 510 (K): 7.361 -0.041 2.321 -0.438 0.341 0.031 RESID 511 (C): -0.227 0.192 6.865 -4.481 16.686 -0.133 RESID 512 (N): 3.088 -0.163 ----- -1.253 -0.572 0.306 RESID 513 (P): ----- -0.542 1.128 -0.511 0.054 ----- RESID 514 (N): 1.327 -0.080 3.790 -1.488 -0.194 -0.026 RESID 515 (L): -1.094 -0.410 1.633 1.620 1.968 0.305 RESID 516 (H): -1.315 -0.010 4.337 -1.297 -0.907 0.791 RESID 517 (Y): 3.207 0.029 3.164 0.995 1.220 0.520 RESID 518 (W): 1.896 -0.476 1.631 0.055 -2.813 0.098 RESID 519 (T): 0.610 0.562 4.311 -3.248 2.314 -0.213 RESID 520 (T): -2.326 -0.135 3.292 -2.272 0.536 -0.745 RESID 521 (Q): 0.328 -0.028 1.717 -2.715 0.225 -0.224 RESID 522 (D): 2.664 -0.329 0.392 -0.821 -0.212 0.323 RESID 523 (E): 1.468 -0.113 0.169 -0.847 -0.663 0.403 RESID 524 (G): 4.589 ----- 6.589 0.883 ----- 0.674 RESID 525 (A): -0.056 -0.536 -0.628 0.289 -1.118 0.154 RESID 526 (A): -0.103 -0.626 0.018 0.790 -0.819 0.211 RESID 527 (I): 5.003 -0.494 0.389 1.551 0.309 0.274 RESID 528 (G): 0.230 ----- 4.581 -1.247 ----- -0.582 RESID 529 (L): 3.338 -0.556 -0.013 -0.291 0.120 0.522 RESID 530 (A): 0.642 -0.354 -0.477 2.106 -0.110 0.404 RESID 531 (W): -6.157 0.050 2.592 -3.023 -0.407 -0.929 RESID 532 (I): 9.442 -0.611 ----- 6.804 ----- -0.022 RESID 533 (P): ----- -0.052 ----- 1.035 1.226 ----- RESID 534 (Y): ----- -0.377 ----- 1.665 -0.579 0.114 RESID 535 (F): ----- -0.110 -0.900 -0.311 0.770 0.001 RESID 536 (G): 1.077 ----- ----- 1.677 ----- 0.075 RESID 537 (P): ----- -0.340 -1.531 2.018 -0.228 ----- RESID 538 (A): -1.479 0.067 -3.609 -0.026 0.168 -0.476 RESID 539 (A): 1.043 -0.203 -4.290 -0.123 1.873 -0.187 RESID 540 (E): -3.689 -0.113 -1.184 -1.227 -0.719 -0.567 RESID 541 (G): 3.814 ----- 4.470 0.599 ----- -0.536 RESID 542 (I): 7.380 -0.278 0.940 3.580 0.473 0.545 RESID 543 (Y): -0.077 -0.378 3.807 1.161 -1.560 -0.333 RESID 544 (A): -1.974 -0.506 -2.626 0.529 -0.192 0.106 RESID 545 (E): -2.202 -0.308 -1.130 0.513 -1.024 -0.103 RESID 546 (G): -1.842 ----- 5.824 -1.237 ----- -0.557 RESID 547 (L): 7.877 -0.263 0.723 -0.187 0.615 0.276 RESID 548 (M): -3.646 -0.220 1.068 0.358 -0.565 -0.100 RESID 549 (H): 1.094 -0.113 4.746 -1.716 0.126 -0.080 RESID 550 (N): 1.974 -0.240 3.479 -0.550 -1.035 0.489 RESID 551 (Q): 0.038 0.004 3.016 0.117 2.120 0.926 RESID 552 (D): 1.290 -0.487 0.251 2.796 -0.026 -0.535 RESID 553 (G): 0.768 ----- 4.157 0.214 ----- 0.068 RESID 554 (L): -1.747 0.052 -1.127 -2.076 0.534 0.640 RESID 555 (I): -1.051 -0.107 1.930 2.889 3.803 0.139 RESID 556 (C): -3.453 0.148 2.145 -4.790 14.932 -0.480 RESID 557 (G): -0.692 ----- 4.406 -1.621 ----- -0.604 RESID 558 (L): 1.624 0.062 -0.254 -0.497 1.838 0.512 RESID 559 (R): -1.140 0.136 2.850 -0.467 1.668 -0.000 DATA CS_STAT_INFO N RMS: 3.247 ppm Count: 46 Average Difference: -0.858 +/- 3.166 ppm DATA CS_STAT_INFO HA RMS: 0.311 ppm Count: 45 Average Difference: 0.189 +/- 0.250 ppm DATA CS_STAT_INFO C RMS: 3.024 ppm Count: 46 Average Difference: -1.644 +/- 2.566 ppm DATA CS_STAT_INFO CA RMS: 1.959 ppm Count: 52 Average Difference: 0.114 +/- 1.974 ppm DATA CS_STAT_INFO CB RMS: 3.575 ppm Count: 44 Average Difference: -0.892 +/- 3.502 ppm DATA CS_STAT_INFO HN RMS: 0.425 ppm Count: 48 Average Difference: -0.032 +/- 0.428 ppm