For BMRB entry 19516: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 120.527 4.888 RESID 501 (K): HA 4.007 4.007 4.394 -0.387 RESID 501 (K): C 177.113 177.113 178.151 -1.038 RESID 501 (K): CA 59.115 59.115 56.676 2.439 RESID 501 (K): CB 32.793 32.793 32.214 0.579 RESID 501 (K): H 8.677 8.677 8.482 0.195 RESID 502 (A): N 120.718 120.718 122.424 -1.706 RESID 502 (A): HA 4.240 4.240 4.217 0.023 RESID 502 (A): C 180.345 180.345 178.587 1.758 RESID 502 (A): CA 54.738 54.738 54.383 0.354 RESID 502 (A): CB 18.172 18.172 18.434 -0.262 RESID 502 (A): H 8.382 8.382 7.982 0.400 RESID 503 (Y): N 120.200 120.200 120.140 0.060 RESID 503 (Y): HA 4.543 4.543 4.076 0.467 RESID 503 (Y): C 177.235 177.235 177.452 -0.217 RESID 503 (Y): CA 60.020 60.020 61.419 -1.399 RESID 503 (Y): CB 38.707 38.707 38.353 0.354 RESID 503 (Y): H 7.817 7.817 8.209 -0.392 RESID 504 (L): N 120.133 120.133 117.763 2.370 RESID 504 (L): HA 3.857 3.857 3.790 0.067 RESID 504 (L): C 178.616 178.616 179.000 -0.384 RESID 504 (L): CA 58.200 58.200 58.589 -0.389 RESID 504 (L): CB 41.066 41.066 41.335 -0.269 RESID 504 (L): H 8.175 8.175 8.368 -0.193 RESID 505 (D): N 117.709 117.709 118.493 -0.784 RESID 505 (D): HA 4.307 4.307 4.207 0.100 RESID 505 (D): C 179.849 179.849 178.018 1.831 RESID 505 (D): CA 57.578 57.578 57.488 0.090 RESID 505 (D): CB 39.811 39.811 40.685 -0.874 RESID 505 (D): H 8.308 8.308 7.720 0.588 RESID 506 (E): N 121.244 121.244 117.771 3.473 RESID 506 (E): HA 4.038 4.038 4.011 0.027 RESID 506 (E): C 179.957 179.957 179.325 0.632 RESID 506 (E): CA 59.786 59.786 58.838 0.948 RESID 506 (E): CB 29.644 29.644 29.219 0.425 RESID 506 (E): H 7.657 7.657 7.878 -0.221 RESID 507 (L): N 121.550 121.550 118.949 2.601 RESID 507 (L): HA 3.860 3.860 4.131 -0.271 RESID 507 (L): C 178.973 178.973 178.775 0.198 RESID 507 (L): CA 57.925 57.925 57.233 0.692 RESID 507 (L): CB 41.882 41.882 41.634 0.248 RESID 507 (L): H 8.255 8.255 8.041 0.214 RESID 508 (V): N 121.174 121.174 121.249 -0.075 RESID 508 (V): HA 3.522 3.522 3.592 -0.070 RESID 508 (V): C 178.831 178.831 178.125 0.706 RESID 508 (V): CA 67.098 67.098 67.590 -0.492 RESID 508 (V): CB 31.988 31.988 30.974 1.014 RESID 508 (V): H 8.679 8.679 8.172 0.507 RESID 509 (E): N 120.516 120.516 119.123 1.393 RESID 509 (E): HA 4.286 4.286 3.999 0.287 RESID 509 (E): C 178.354 178.354 179.186 -0.832 RESID 509 (E): CA 58.837 58.837 59.603 -0.766 RESID 509 (E): CB 28.859 28.859 28.902 -0.043 RESID 509 (E): H 7.534 7.534 7.975 -0.441 RESID 510 (L): N 121.442 121.442 119.969 1.473 RESID 510 (L): HA 4.141 4.141 4.008 0.133 RESID 510 (L): C 177.961 177.961 178.739 -0.778 RESID 510 (L): CA 57.722 57.722 58.456 -0.734 RESID 510 (L): CB 41.776 41.776 41.691 0.085 RESID 510 (L): H 8.018 8.018 7.545 0.473 RESID 511 (H): N 119.858 119.858 118.539 1.319 RESID 511 (H): HA 3.708 3.708 4.067 -0.359 RESID 511 (H): C 176.325 176.325 177.014 -0.689 RESID 511 (H): CA 62.252 62.252 60.423 1.829 RESID 511 (H): CB 31.459 31.459 29.933 1.526 RESID 511 (H): H 9.028 9.028 8.912 0.116 RESID 512 (R): N 117.523 117.523 119.161 -1.638 RESID 512 (R): HA 3.859 3.859 3.799 0.060 RESID 512 (R): C 179.801 179.801 178.785 1.016 RESID 512 (R): CA 59.584 59.584 58.703 0.881 RESID 512 (R): CB 30.154 30.154 29.496 0.658 RESID 512 (R): H 7.942 7.942 8.712 -0.770 RESID 513 (R): N 117.870 117.870 119.588 -1.718 RESID 513 (R): HA 4.041 4.041 4.002 0.039 RESID 513 (R): C 179.852 179.852 179.046 0.806 RESID 513 (R): CA 58.766 58.766 59.525 -0.759 RESID 513 (R): CB 30.582 30.582 29.977 0.605 RESID 513 (R): H 7.845 7.845 8.305 -0.460 RESID 514 (L): N 119.343 119.343 119.659 -0.316 RESID 514 (L): HA 4.031 4.031 3.965 0.066 RESID 514 (L): C 178.922 178.922 178.171 0.751 RESID 514 (L): CA 57.671 57.671 57.782 -0.111 RESID 514 (L): CB 41.926 41.926 41.989 -0.063 RESID 514 (L): H 8.753 8.753 8.513 0.240 RESID 515 (M): N 115.167 115.167 115.920 -0.753 RESID 515 (M): HA 4.397 4.397 4.144 0.253 RESID 515 (M): C 177.921 177.921 177.844 0.077 RESID 515 (M): CA 56.895 56.895 57.554 -0.659 RESID 515 (M): CB 31.659 31.659 32.852 -1.193 RESID 515 (M): H 7.810 7.810 7.866 -0.056 RESID 516 (T): N 106.551 106.551 111.044 -4.493 RESID 516 (T): HA 4.441 4.441 4.253 0.188 RESID 516 (T): C 174.390 174.390 175.523 -1.133 RESID 516 (T): CA 61.133 61.133 62.276 -1.143 RESID 516 (T): CB 69.787 69.787 69.611 0.176 RESID 516 (T): H 7.269 7.269 7.486 -0.217 RESID 517 (L): N 123.805 123.805 124.225 -0.420 RESID 517 (L): HA 4.283 4.283 4.171 0.112 RESID 517 (L): C 177.241 177.241 176.344 0.897 RESID 517 (L): CA 56.137 56.137 56.138 -0.001 RESID 517 (L): CB 42.974 42.974 42.744 0.230 RESID 517 (L): H 7.036 7.036 7.956 -0.920 RESID 518 (R): N 122.669 122.669 123.360 -0.691 RESID 518 (R): HA 4.598 4.598 4.364 0.234 RESID 518 (R): C 175.915 175.915 175.665 0.250 RESID 518 (R): CA 54.831 54.831 55.744 -0.913 RESID 518 (R): CB 32.442 32.442 30.889 1.553 RESID 518 (R): H 9.040 9.040 8.287 0.753 RESID 519 (E): N 121.385 121.385 122.331 -0.946 RESID 519 (E): HA 4.295 4.295 4.147 0.148 RESID 519 (E): C 177.016 177.016 177.564 -0.548 RESID 519 (E): CA 57.380 57.380 57.217 0.163 RESID 519 (E): CB 30.017 30.017 29.043 0.974 RESID 519 (E): H 7.172 7.172 8.559 -1.387 RESID 520 (R): N 128.171 128.171 126.213 1.958 RESID 520 (R): HA 3.811 3.811 3.989 -0.178 RESID 520 (R): C 177.930 177.930 178.414 -0.484 RESID 520 (R): CA 60.867 60.867 58.797 2.070 RESID 520 (R): CB 30.187 30.187 30.081 0.106 RESID 520 (R): H 8.918 8.918 8.537 0.381 RESID 521 (H): N 116.808 116.808 119.286 -2.478 RESID 521 (H): HA 4.402 4.402 4.295 0.107 RESID 521 (H): C 177.637 177.637 177.385 0.252 RESID 521 (H): CA 59.645 59.645 59.485 0.160 RESID 521 (H): CB 28.425 28.425 30.335 -1.910 RESID 521 (H): H 9.073 9.073 9.166 -0.093 RESID 522 (I): N 119.592 119.592 120.139 -0.547 RESID 522 (I): HA 3.896 3.896 3.762 0.134 RESID 522 (I): C 177.866 177.866 177.149 0.717 RESID 522 (I): CA 63.397 63.397 62.378 1.019 RESID 522 (I): CB 37.650 37.650 38.138 -0.488 RESID 522 (I): H 7.088 7.088 7.618 -0.530 RESID 523 (L): N 119.719 119.719 119.694 0.025 RESID 523 (L): HA 3.819 3.819 3.701 0.118 RESID 523 (L): C 178.379 178.379 179.195 -0.816 RESID 523 (L): CA 58.386 58.386 57.859 0.527 RESID 523 (L): CB 41.318 41.318 40.844 0.474 RESID 523 (L): H 7.905 7.905 7.572 0.333 RESID 524 (Q): N 116.700 116.700 117.267 -0.567 RESID 524 (Q): HA 3.552 3.552 3.830 -0.278 RESID 524 (Q): C 177.441 177.441 177.964 -0.523 RESID 524 (Q): CA 58.259 58.259 58.414 -0.155 RESID 524 (Q): CB 29.097 29.097 28.194 0.903 RESID 524 (Q): H 8.265 8.265 7.726 0.539 RESID 525 (Q): N 117.608 117.608 118.993 -1.385 RESID 525 (Q): HA 3.777 3.777 3.766 0.011 RESID 525 (Q): C 179.278 179.278 178.311 0.967 RESID 525 (Q): CA 58.986 58.986 58.205 0.781 RESID 525 (Q): CB 28.545 28.545 27.931 0.614 RESID 525 (Q): H 7.300 7.300 7.509 -0.209 RESID 526 (I): N 119.883 119.883 119.854 0.029 RESID 526 (I): HA 3.434 3.434 3.260 0.174 RESID 526 (I): C 176.638 176.638 177.747 -1.109 RESID 526 (I): CA 66.116 66.116 65.163 0.953 RESID 526 (I): CB 37.581 37.581 37.408 0.173 RESID 526 (I): H 8.039 8.039 8.007 0.032 RESID 527 (V): N 119.535 119.535 119.731 -0.196 RESID 527 (V): HA 2.791 2.791 3.120 -0.329 RESID 527 (V): C 176.957 176.957 177.641 -0.684 RESID 527 (V): CA 66.371 66.371 66.521 -0.150 RESID 527 (V): CB 30.623 30.623 30.832 -0.209 RESID 527 (V): H 8.052 8.052 7.435 0.617 RESID 528 (N): N 117.957 117.957 116.005 1.952 RESID 528 (N): HA 4.138 4.138 4.253 -0.115 RESID 528 (N): C 178.148 178.148 177.810 0.338 RESID 528 (N): CA 55.696 55.696 55.426 0.270 RESID 528 (N): CB 37.192 37.192 37.887 -0.695 RESID 528 (N): H 8.172 8.172 7.613 0.559 RESID 529 (L): N 120.654 120.654 121.571 -0.917 RESID 529 (L): HA 4.166 4.166 4.154 0.012 RESID 529 (L): C 178.908 178.908 177.815 1.093 RESID 529 (L): CA 57.870 57.870 57.532 0.338 RESID 529 (L): CB 42.512 42.512 41.512 1.000 RESID 529 (L): H 7.666 7.666 7.823 -0.157 RESID 530 (I): N 117.213 117.213 114.810 2.403 RESID 530 (I): HA 3.677 3.677 4.031 -0.354 RESID 530 (I): C 180.762 180.762 178.250 2.512 RESID 530 (I): CA 61.592 61.592 63.863 -2.271 RESID 530 (I): CB 34.726 34.726 37.685 -2.959 RESID 530 (I): H 8.543 8.543 7.887 0.656 RESID 531 (E): N 124.050 124.050 121.661 2.389 RESID 531 (E): HA 3.940 3.940 3.803 0.137 RESID 531 (E): C 178.698 178.698 178.658 0.040 RESID 531 (E): CA 59.763 59.763 59.542 0.221 RESID 531 (E): CB 27.691 27.691 29.182 -1.491 RESID 531 (E): H 9.276 9.276 8.423 0.853 RESID 532 (E): N 116.396 116.396 117.974 -1.578 RESID 532 (E): HA 3.995 3.995 4.122 -0.127 RESID 532 (E): C 178.030 178.030 178.819 -0.789 RESID 532 (E): CA 58.903 58.903 58.472 0.431 RESID 532 (E): CB 29.666 29.666 29.325 0.341 RESID 532 (E): H 7.003 7.003 7.696 -0.693 RESID 533 (T): N 107.227 107.227 108.776 -1.549 RESID 533 (T): HA 4.328 4.328 4.069 0.259 RESID 533 (T): C 176.559 176.559 175.929 0.630 RESID 533 (T): CA 63.112 63.112 63.130 -0.018 RESID 533 (T): CB 71.513 71.513 69.380 2.133 RESID 533 (T): H 7.611 7.611 7.529 0.082 RESID 534 (G): N 106.448 106.448 108.846 -2.398 RESID 534 (G): C 174.199 174.199 174.930 -0.731 RESID 534 (G): CA 45.527 45.527 44.715 0.812 RESID 534 (G): H 7.618 7.618 7.848 -0.230 RESID 535 (H): N 121.292 121.292 122.666 -1.374 RESID 535 (H): HA 4.909 4.909 4.340 0.569 RESID 535 (H): C 172.641 172.641 173.353 -0.712 RESID 535 (H): CA 53.806 53.806 55.490 -1.684 RESID 535 (H): CB 27.013 27.013 27.632 -0.619 RESID 535 (H): H 8.430 8.430 7.423 1.007 RESID 536 (F): N 115.908 115.908 116.280 -0.372 RESID 536 (F): HA 5.282 5.282 4.646 0.636 RESID 536 (F): C 173.438 173.438 173.278 0.160 RESID 536 (F): CA 55.736 55.736 56.057 -0.321 RESID 536 (F): CB 42.099 42.099 41.453 0.645 RESID 536 (F): H 7.173 7.173 7.329 -0.156 RESID 537 (H): N 117.767 117.767 119.435 -1.668 RESID 537 (H): HA 4.667 4.667 4.863 -0.196 RESID 537 (H): C 172.182 172.182 174.219 -2.037 RESID 537 (H): CA 55.264 55.264 55.367 -0.103 RESID 537 (H): CB 32.118 32.118 31.155 0.963 RESID 537 (H): H 9.185 9.185 8.277 0.908 RESID 538 (I): N 123.861 123.861 125.125 -1.264 RESID 538 (I): HA 4.986 4.986 4.333 0.653 RESID 538 (I): C 176.686 176.686 176.671 0.015 RESID 538 (I): CA 60.271 60.271 61.830 -1.559 RESID 538 (I): CB 39.400 39.400 38.966 0.434 RESID 538 (I): H 8.649 8.649 8.787 -0.138 RESID 539 (T): N 119.438 119.438 120.472 -1.034 RESID 539 (T): HA 4.726 4.726 4.643 0.083 RESID 539 (T): C 173.788 173.788 175.784 -1.996 RESID 539 (T): CA 60.256 60.256 60.503 -0.247 RESID 539 (T): CB 70.391 70.391 69.756 0.635 RESID 539 (T): H 9.118 9.118 8.376 0.742 RESID 540 (N): N 114.191 114.191 118.223 -4.032 RESID 540 (N): HA 4.542 4.542 4.496 0.046 RESID 540 (N): C 176.815 176.815 175.758 1.057 RESID 540 (N): CA 56.202 56.202 55.646 0.556 RESID 540 (N): CB 38.371 38.371 38.760 -0.389 RESID 540 (N): H 8.569 8.569 8.720 -0.151 RESID 541 (T): N 102.711 102.711 113.882 -11.171 RESID 541 (T): HA 4.688 4.688 4.620 0.068 RESID 541 (T): C 175.793 175.793 172.990 2.803 RESID 541 (T): CA 61.897 61.897 62.269 -0.372 RESID 541 (T): CB 71.614 71.614 68.837 2.777 RESID 541 (T): H 7.913 7.913 8.258 -0.345 RESID 542 (T): N 115.756 115.756 117.716 -1.960 RESID 542 (T): HA 5.196 5.196 4.512 0.684 RESID 542 (T): C 170.174 170.174 172.494 -2.320 RESID 542 (T): CA 61.241 61.241 61.961 -0.720 RESID 542 (T): CB 72.559 72.559 70.075 2.484 RESID 542 (T): H 8.164 8.164 8.138 0.026 RESID 543 (F): N 122.724 122.724 122.603 0.121 RESID 543 (F): HA 4.754 4.754 4.893 -0.139 RESID 543 (F): C 173.268 173.268 174.078 -0.810 RESID 543 (F): CA 57.809 57.809 57.308 0.501 RESID 543 (F): CB 41.077 41.077 40.330 0.747 RESID 543 (F): H 9.363 9.363 8.532 0.831 RESID 544 (D): N 128.063 128.063 128.030 0.033 RESID 544 (D): HA 6.057 6.057 4.917 1.140 RESID 544 (D): C 175.674 175.674 173.994 1.680 RESID 544 (D): CA 52.913 52.913 52.738 0.175 RESID 544 (D): CB 42.879 42.879 43.562 -0.683 RESID 544 (D): H 8.751 8.751 8.207 0.544 RESID 545 (F): N 114.137 114.137 118.145 -4.008 RESID 545 (F): HA 4.925 4.925 4.897 0.028 RESID 545 (F): C 171.897 171.897 173.374 -1.477 RESID 545 (F): CA 56.380 56.380 56.766 -0.385 RESID 545 (F): CB 41.371 41.371 41.384 -0.013 RESID 545 (F): H 8.662 8.662 7.913 0.749 RESID 546 (D): N 121.001 121.001 122.369 -1.368 RESID 546 (D): HA 5.019 5.019 4.903 0.116 RESID 546 (D): C 178.950 178.950 176.339 2.611 RESID 546 (D): CA 52.045 52.045 53.196 -1.151 RESID 546 (D): CB 43.129 43.129 43.535 -0.406 RESID 546 (D): H 9.219 9.219 8.706 0.513 RESID 547 (L): N 126.156 126.156 122.858 3.298 RESID 547 (L): HA 4.104 4.104 4.367 -0.263 RESID 547 (L): C 178.679 178.679 178.374 0.305 RESID 547 (L): CA 58.272 58.272 56.976 1.296 RESID 547 (L): CB 43.101 43.101 41.720 1.381 RESID 547 (L): H 8.623 8.623 8.691 -0.068 RESID 548 (C): N 113.743 113.743 115.629 -1.886 RESID 548 (C): HA 4.021 4.021 4.370 -0.349 RESID 548 (C): C 174.884 174.884 175.569 -0.685 RESID 548 (C): CA 61.823 61.823 60.255 1.568 RESID 548 (C): CB 27.228 27.228 27.024 0.204 RESID 548 (C): H 8.820 8.820 8.343 0.477 RESID 549 (S): N 113.613 113.613 116.095 -2.482 RESID 549 (S): HA 4.456 4.456 4.401 0.055 RESID 549 (S): C 173.519 173.519 173.532 -0.013 RESID 549 (S): CA 58.515 58.515 58.716 -0.201 RESID 549 (S): CB 64.459 64.459 63.085 1.374 RESID 549 (S): H 7.720 7.720 7.655 0.065 RESID 550 (L): N 118.126 118.126 123.150 -5.024 RESID 550 (L): HA 4.471 4.471 4.422 0.049 RESID 550 (L): C 176.903 176.903 176.082 0.821 RESID 550 (L): CA 53.498 53.498 55.279 -1.781 RESID 550 (L): CB 43.619 43.619 42.849 0.770 RESID 550 (L): H 6.779 6.779 7.323 -0.544 RESID 551 (D): N 121.893 121.893 120.926 0.967 RESID 551 (D): HA 4.665 4.665 4.781 -0.116 RESID 551 (D): C 176.382 176.382 177.358 -0.976 RESID 551 (D): CA 53.535 53.535 53.115 0.420 RESID 551 (D): CB 42.051 42.051 42.616 -0.565 RESID 551 (D): H 9.082 9.082 8.452 0.630 RESID 552 (K): N 121.414 121.414 123.309 -1.895 RESID 552 (K): HA 4.149 4.149 4.027 0.122 RESID 552 (K): C 179.021 179.021 178.559 0.462 RESID 552 (K): CA 60.233 60.233 60.855 -0.622 RESID 552 (K): CB 32.495 32.495 31.797 0.697 RESID 552 (K): H 8.601 8.601 8.854 -0.253 RESID 553 (T): N 113.449 113.449 113.045 0.404 RESID 553 (T): HA 3.910 3.910 4.223 -0.313 RESID 553 (T): C 177.036 177.036 176.383 0.653 RESID 553 (T): CA 66.065 66.065 65.636 0.429 RESID 553 (T): CB 68.436 68.436 68.365 0.071 RESID 553 (T): H 8.244 8.244 8.310 -0.066 RESID 554 (T): N 120.799 120.799 118.124 2.675 RESID 554 (T): HA 3.828 3.828 4.273 -0.445 RESID 554 (T): C 176.156 176.156 176.014 0.142 RESID 554 (T): CA 66.779 66.779 65.562 1.217 RESID 554 (T): CB 67.976 67.976 69.016 -1.040 RESID 554 (T): H 7.862 7.862 7.956 -0.094 RESID 555 (V): N 122.618 122.618 123.154 -0.536 RESID 555 (V): HA 3.366 3.366 3.681 -0.315 RESID 555 (V): C 177.296 177.296 177.334 -0.038 RESID 555 (V): CA 68.041 68.041 67.215 0.826 RESID 555 (V): CB 31.715 31.715 31.557 0.158 RESID 555 (V): H 7.970 7.970 8.685 -0.715 RESID 556 (R): N 118.700 118.700 118.654 0.046 RESID 556 (R): HA 4.420 4.420 4.299 0.121 RESID 556 (R): C 180.076 180.076 178.779 1.297 RESID 556 (R): CA 58.628 58.628 58.876 -0.248 RESID 556 (R): CB 29.147 29.147 29.953 -0.806 RESID 556 (R): H 8.342 8.342 7.678 0.664 RESID 557 (K): N 120.947 120.947 119.400 1.547 RESID 557 (K): HA 3.913 3.913 4.108 -0.195 RESID 557 (K): C 178.774 178.774 178.750 0.024 RESID 557 (K): CA 59.270 59.270 58.722 0.548 RESID 557 (K): CB 32.075 32.075 32.340 -0.265 RESID 557 (K): H 7.670 7.670 7.547 0.123 RESID 558 (L): N 120.582 120.582 122.209 -1.627 RESID 558 (L): HA 3.704 3.704 4.281 -0.577 RESID 558 (L): C 178.702 178.702 178.633 0.069 RESID 558 (L): CA 58.682 58.682 58.006 0.676 RESID 558 (L): CB 42.744 42.744 41.559 1.185 RESID 558 (L): H 8.166 8.166 8.084 0.082 RESID 559 (Q): N 115.514 115.514 116.705 -1.191 RESID 559 (Q): HA 3.869 3.869 4.015 -0.146 RESID 559 (Q): C 179.502 179.502 178.475 1.027 RESID 559 (Q): CA 59.568 59.568 58.959 0.609 RESID 559 (Q): CB 28.527 28.527 28.394 0.133 RESID 559 (Q): H 8.441 8.441 8.521 -0.080 RESID 560 (S): N 115.703 115.703 115.577 0.126 RESID 560 (S): HA 4.310 4.310 4.188 0.122 RESID 560 (S): C 176.997 176.997 175.705 1.292 RESID 560 (S): CA 61.535 61.535 60.771 0.764 RESID 560 (S): CB 62.810 62.810 62.602 0.207 RESID 560 (S): H 7.883 7.883 7.495 0.388 RESID 561 (Y): N 121.470 121.470 119.702 1.768 RESID 561 (Y): HA 4.667 4.667 4.110 0.557 RESID 561 (Y): C 178.019 178.019 178.172 -0.153 RESID 561 (Y): CA 57.854 57.854 61.386 -3.532 RESID 561 (Y): CB 36.842 36.842 38.200 -1.359 RESID 561 (Y): H 7.856 7.856 7.364 0.492 RESID 562 (L): N 117.382 117.382 117.315 0.067 RESID 562 (L): HA 4.233 4.233 4.097 0.136 RESID 562 (L): C 178.086 178.086 179.374 -1.288 RESID 562 (L): CA 55.989 55.989 57.387 -1.398 RESID 562 (L): CB 41.606 41.606 41.800 -0.194 RESID 562 (L): H 7.618 7.618 7.578 0.040 RESID 563 (E): N 119.602 119.602 117.996 1.606 RESID 563 (E): HA 4.313 4.313 4.360 -0.047 RESID 563 (E): C 177.407 177.407 176.795 0.612 RESID 563 (E): CA 57.577 57.577 55.739 1.838 RESID 563 (E): CB 30.072 30.072 27.556 2.516 RESID 563 (E): H 7.724 7.724 7.704 0.020 RESID 564 (T): N 112.400 112.400 114.893 -2.493 RESID 564 (T): HA 4.416 4.416 4.101 0.315 RESID 564 (T): C 174.998 174.998 174.539 0.459 RESID 564 (T): CA 62.021 62.021 63.083 -1.062 RESID 564 (T): CB 69.690 69.690 69.594 0.096 RESID 564 (T): H 8.019 8.019 7.789 0.230 RESID 565 (S): N 117.680 117.680 113.813 3.867 RESID 565 (S): HA 4.463 4.463 5.031 -0.568 RESID 565 (S): C 175.109 175.109 172.833 2.276 RESID 565 (S): CA 58.814 58.814 57.426 1.388 RESID 565 (S): CB 63.945 63.945 63.921 0.024 RESID 565 (S): H 8.136 8.136 8.897 -0.761 RESID 566 (G): N 111.023 111.023 110.601 0.422 RESID 566 (G): C 174.384 174.384 173.444 0.940 RESID 566 (G): CA 45.575 45.575 45.741 -0.166 RESID 566 (G): H 8.510 8.510 8.290 0.220 RESID 567 (T): N 113.077 113.077 114.629 -1.552 RESID 567 (T): HA 4.405 4.405 4.538 -0.133 RESID 567 (T): C 173.995 173.995 174.592 -0.597 RESID 567 (T): CA 61.713 61.713 62.366 -0.653 RESID 567 (T): CB 70.013 70.013 68.577 1.436 RESID 567 (T): H 8.061 8.061 8.099 -0.038 N HA C CA CB H RESID 502 (A): -1.706 0.023 1.758 0.354 -0.262 0.400 RESID 503 (Y): 0.060 0.467 -0.217 -1.399 0.354 -0.392 RESID 504 (L): 2.370 0.067 -0.384 -0.389 -0.269 -0.193 RESID 505 (D): -0.784 0.100 1.831 0.090 -0.874 0.588 RESID 506 (E): 3.473 0.027 0.632 0.948 0.425 -0.221 RESID 507 (L): 2.601 -0.271 0.198 0.692 0.248 0.214 RESID 508 (V): -0.075 -0.070 0.706 -0.492 1.014 0.507 RESID 509 (E): 1.393 0.287 -0.832 -0.766 -0.043 -0.441 RESID 510 (L): 1.473 0.133 -0.778 -0.734 0.085 0.473 RESID 511 (H): 1.319 -0.359 -0.689 1.829 1.526 0.116 RESID 512 (R): -1.638 0.060 1.016 0.881 0.658 -0.770 RESID 513 (R): -1.718 0.039 0.806 -0.759 0.605 -0.460 RESID 514 (L): -0.316 0.066 0.751 -0.111 -0.063 0.240 RESID 515 (M): -0.753 0.253 0.077 -0.659 -1.193 -0.056 RESID 516 (T): -4.493 0.188 -1.133 -1.143 0.176 -0.217 RESID 517 (L): -0.420 0.112 0.897 -0.001 0.230 -0.920 RESID 518 (R): -0.691 0.234 0.250 -0.913 1.553 0.753 RESID 519 (E): -0.946 0.148 -0.548 0.163 0.974 -1.387 RESID 520 (R): 1.958 -0.178 -0.484 2.070 0.106 0.381 RESID 521 (H): -2.478 0.107 0.252 0.160 -1.910 -0.093 RESID 522 (I): -0.547 0.134 0.717 1.019 -0.488 -0.530 RESID 523 (L): 0.025 0.118 -0.816 0.527 0.474 0.333 RESID 524 (Q): -0.567 -0.278 -0.523 -0.155 0.903 0.539 RESID 525 (Q): -1.385 0.011 0.967 0.781 0.614 -0.209 RESID 526 (I): 0.029 0.174 -1.109 0.953 0.173 0.032 RESID 527 (V): -0.196 -0.329 -0.684 -0.150 -0.209 0.617 RESID 528 (N): 1.952 -0.115 0.338 0.270 -0.695 0.559 RESID 529 (L): -0.917 0.012 1.093 0.338 1.000 -0.157 RESID 530 (I): 2.403 -0.354 2.512 -2.271 -2.959 0.656 RESID 531 (E): 2.389 0.137 0.040 0.221 -1.491 0.853 RESID 532 (E): -1.578 -0.127 -0.789 0.431 0.341 -0.693 RESID 533 (T): -1.549 0.259 0.630 -0.018 2.133 0.082 RESID 534 (G): -2.398 ----- -0.731 0.812 ----- -0.230 RESID 535 (H): -1.374 0.569 -0.712 -1.684 -0.619 1.007 RESID 536 (F): -0.372 0.636 0.160 -0.321 0.645 -0.156 RESID 537 (H): -1.668 -0.196 -2.037 -0.103 0.963 0.908 RESID 538 (I): -1.264 0.653 0.015 -1.559 0.434 -0.138 RESID 539 (T): -1.034 0.083 -1.996 -0.247 0.635 0.742 RESID 540 (N): -4.032 0.046 1.057 0.556 -0.389 -0.151 RESID 541 (T): -11.171 0.068 2.803 -0.372 2.777 -0.345 RESID 542 (T): -1.960 0.684 -2.320 -0.720 2.484 0.026 RESID 543 (F): 0.121 -0.139 -0.810 0.501 0.747 0.831 RESID 544 (D): 0.033 1.140 1.680 0.175 -0.683 0.544 RESID 545 (F): -4.008 0.028 -1.477 -0.385 -0.013 0.749 RESID 546 (D): -1.368 0.116 2.611 -1.151 -0.406 0.513 RESID 547 (L): 3.298 -0.263 0.305 1.296 1.381 -0.068 RESID 548 (C): -1.886 -0.349 -0.685 1.568 0.204 0.477 RESID 549 (S): -2.482 0.055 -0.013 -0.201 1.374 0.065 RESID 550 (L): -5.024 0.049 0.821 -1.781 0.770 -0.544 RESID 551 (D): 0.967 -0.116 -0.976 0.420 -0.565 0.630 RESID 552 (K): -1.895 0.122 0.462 -0.622 0.697 -0.253 RESID 553 (T): 0.404 -0.313 0.653 0.429 0.071 -0.066 RESID 554 (T): 2.675 -0.445 0.142 1.217 -1.040 -0.094 RESID 555 (V): -0.536 -0.315 -0.038 0.826 0.158 -0.715 RESID 556 (R): 0.046 0.121 1.297 -0.248 -0.806 0.664 RESID 557 (K): 1.547 -0.195 0.024 0.548 -0.265 0.123 RESID 558 (L): -1.627 -0.577 0.069 0.676 1.185 0.082 RESID 559 (Q): -1.191 -0.146 1.027 0.609 0.133 -0.080 RESID 560 (S): 0.126 0.122 1.292 0.764 0.207 0.388 RESID 561 (Y): 1.768 0.557 -0.153 -3.532 -1.359 0.492 RESID 562 (L): 0.067 0.136 -1.288 -1.398 -0.194 0.040 RESID 563 (E): 1.606 -0.047 0.612 1.838 2.516 0.020 RESID 564 (T): -2.493 0.315 0.459 -1.062 0.096 0.230 RESID 565 (S): 3.867 -0.568 2.276 1.388 0.024 -0.761 RESID 566 (G): 0.422 ----- 0.940 -0.166 ----- 0.220 RESID 567 (T): -1.552 -0.133 -0.597 -0.653 1.436 -0.038 DATA CS_STAT_INFO N RMS: 2.411 ppm Count: 67 Average Difference: 0.430 +/- 2.390 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 69 Average Difference: -0.046 +/- 0.306 ppm DATA CS_STAT_INFO C RMS: 1.094 ppm Count: 67 Average Difference: -0.154 +/- 1.091 ppm DATA CS_STAT_INFO CA RMS: 1.045 ppm Count: 67 Average Difference: -0.024 +/- 1.053 ppm DATA CS_STAT_INFO CB RMS: 1.034 ppm Count: 65 Average Difference: -0.251 +/- 1.011 ppm DATA CS_STAT_INFO HN RMS: 0.496 ppm Count: 67 Average Difference: -0.088 +/- 0.492 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 120.250 5.165 RESID 501 (K): HA 4.007 4.007 4.298 -0.291 RESID 501 (K): C 177.113 177.113 178.194 -1.081 RESID 501 (K): CA 59.115 59.115 56.664 2.451 RESID 501 (K): CB 32.793 32.793 32.403 0.390 RESID 501 (K): H 8.677 8.677 8.438 0.239 RESID 502 (A): N 120.718 120.718 123.109 -2.391 RESID 502 (A): HA 4.240 4.240 4.148 0.092 RESID 502 (A): C 180.345 180.345 179.106 1.239 RESID 502 (A): CA 54.738 54.738 54.766 -0.028 RESID 502 (A): CB 18.172 18.172 18.173 -0.001 RESID 502 (A): H 8.382 8.382 8.182 0.200 RESID 503 (Y): N 120.200 120.200 119.872 0.328 RESID 503 (Y): HA 4.543 4.543 4.100 0.443 RESID 503 (Y): C 177.235 177.235 177.575 -0.340 RESID 503 (Y): CA 60.020 60.020 61.327 -1.307 RESID 503 (Y): CB 38.707 38.707 38.337 0.370 RESID 503 (Y): H 7.817 7.817 7.854 -0.037 RESID 504 (L): N 120.133 120.133 118.132 2.001 RESID 504 (L): HA 3.857 3.857 3.734 0.123 RESID 504 (L): C 178.616 178.616 179.025 -0.409 RESID 504 (L): CA 58.200 58.200 58.330 -0.130 RESID 504 (L): CB 41.066 41.066 41.301 -0.235 RESID 504 (L): H 8.175 8.175 8.188 -0.013 RESID 505 (D): N 117.709 117.709 118.318 -0.609 RESID 505 (D): HA 4.307 4.307 4.216 0.091 RESID 505 (D): C 179.849 179.849 178.379 1.470 RESID 505 (D): CA 57.578 57.578 57.526 0.052 RESID 505 (D): CB 39.811 39.811 40.610 -0.799 RESID 505 (D): H 8.308 8.308 7.930 0.378 RESID 506 (E): N 121.244 121.244 118.093 3.151 RESID 506 (E): HA 4.038 4.038 4.032 0.006 RESID 506 (E): C 179.957 179.957 178.857 1.100 RESID 506 (E): CA 59.786 59.786 58.601 1.185 RESID 506 (E): CB 29.644 29.644 29.506 0.138 RESID 506 (E): H 7.657 7.657 7.809 -0.152 RESID 507 (L): N 121.550 121.550 119.353 2.197 RESID 507 (L): HA 3.860 3.860 4.112 -0.252 RESID 507 (L): C 178.973 178.973 178.682 0.291 RESID 507 (L): CA 57.925 57.925 57.349 0.576 RESID 507 (L): CB 41.882 41.882 41.717 0.165 RESID 507 (L): H 8.255 8.255 7.956 0.299 RESID 508 (V): N 121.174 121.174 121.042 0.132 RESID 508 (V): HA 3.522 3.522 3.530 -0.008 RESID 508 (V): C 178.831 178.831 177.976 0.855 RESID 508 (V): CA 67.098 67.098 67.689 -0.591 RESID 508 (V): CB 31.988 31.988 31.066 0.922 RESID 508 (V): H 8.679 8.679 8.310 0.369 RESID 509 (E): N 120.516 120.516 119.340 1.176 RESID 509 (E): HA 4.286 4.286 3.912 0.374 RESID 509 (E): C 178.354 178.354 179.257 -0.903 RESID 509 (E): CA 58.837 58.837 59.618 -0.781 RESID 509 (E): CB 28.859 28.859 29.296 -0.437 RESID 509 (E): H 7.534 7.534 7.845 -0.311 RESID 510 (L): N 121.442 121.442 120.033 1.409 RESID 510 (L): HA 4.141 4.141 3.951 0.190 RESID 510 (L): C 177.961 177.961 178.776 -0.815 RESID 510 (L): CA 57.722 57.722 58.365 -0.643 RESID 510 (L): CB 41.776 41.776 41.687 0.089 RESID 510 (L): H 8.018 8.018 7.518 0.500 RESID 511 (H): N 119.858 119.858 118.442 1.416 RESID 511 (H): HA 3.708 3.708 4.030 -0.322 RESID 511 (H): C 176.325 176.325 177.197 -0.872 RESID 511 (H): CA 62.252 62.252 60.464 1.788 RESID 511 (H): CB 31.459 31.459 29.754 1.705 RESID 511 (H): H 9.028 9.028 8.785 0.243 RESID 512 (R): N 117.523 117.523 119.090 -1.567 RESID 512 (R): HA 3.859 3.859 3.842 0.017 RESID 512 (R): C 179.801 179.801 178.807 0.994 RESID 512 (R): CA 59.584 59.584 59.323 0.261 RESID 512 (R): CB 30.154 30.154 29.937 0.217 RESID 512 (R): H 7.942 7.942 8.662 -0.721 RESID 513 (R): N 117.870 117.870 119.354 -1.484 RESID 513 (R): HA 4.041 4.041 4.008 0.033 RESID 513 (R): C 179.852 179.852 179.134 0.718 RESID 513 (R): CA 58.766 58.766 59.386 -0.620 RESID 513 (R): CB 30.582 30.582 30.007 0.575 RESID 513 (R): H 7.845 7.845 8.407 -0.562 RESID 514 (L): N 119.343 119.343 120.210 -0.867 RESID 514 (L): HA 4.031 4.031 3.971 0.060 RESID 514 (L): C 178.922 178.922 177.939 0.983 RESID 514 (L): CA 57.671 57.671 57.805 -0.134 RESID 514 (L): CB 41.926 41.926 41.949 -0.023 RESID 514 (L): H 8.753 8.753 8.312 0.441 RESID 515 (M): N 115.167 115.167 116.591 -1.424 RESID 515 (M): HA 4.397 4.397 4.049 0.348 RESID 515 (M): C 177.921 177.921 177.957 -0.036 RESID 515 (M): CA 56.895 56.895 57.921 -1.026 RESID 515 (M): CB 31.659 31.659 33.137 -1.478 RESID 515 (M): H 7.810 7.810 7.983 -0.173 RESID 516 (T): N 106.551 106.551 108.983 -2.432 RESID 516 (T): HA 4.441 4.441 4.250 0.191 RESID 516 (T): C 174.390 174.390 175.285 -0.895 RESID 516 (T): CA 61.133 61.133 62.258 -1.125 RESID 516 (T): CB 69.787 69.787 69.668 0.119 RESID 516 (T): H 7.269 7.269 7.589 -0.320 RESID 517 (L): N 123.805 123.805 123.177 0.628 RESID 517 (L): HA 4.283 4.283 4.169 0.114 RESID 517 (L): C 177.241 177.241 176.300 0.941 RESID 517 (L): CA 56.137 56.137 56.271 -0.134 RESID 517 (L): CB 42.974 42.974 42.598 0.376 RESID 517 (L): H 7.036 7.036 7.651 -0.615 RESID 518 (R): N 122.669 122.669 124.188 -1.519 RESID 518 (R): HA 4.598 4.598 4.355 0.243 RESID 518 (R): C 175.915 175.915 175.491 0.424 RESID 518 (R): CA 54.831 54.831 55.929 -1.098 RESID 518 (R): CB 32.442 32.442 31.074 1.368 RESID 518 (R): H 9.040 9.040 8.309 0.731 RESID 519 (E): N 121.385 121.385 121.099 0.286 RESID 519 (E): HA 4.295 4.295 4.314 -0.019 RESID 519 (E): C 177.016 177.016 177.245 -0.229 RESID 519 (E): CA 57.380 57.380 55.481 1.899 RESID 519 (E): CB 30.017 30.017 28.680 1.337 RESID 519 (E): H 7.172 7.172 8.182 -1.010 RESID 520 (R): N 128.171 128.171 126.010 2.161 RESID 520 (R): HA 3.811 3.811 3.883 -0.072 RESID 520 (R): C 177.930 177.930 177.728 0.202 RESID 520 (R): CA 60.867 60.867 59.665 1.202 RESID 520 (R): CB 30.187 30.187 29.669 0.518 RESID 520 (R): H 8.918 8.918 8.135 0.783 RESID 521 (H): N 116.808 116.808 119.278 -2.470 RESID 521 (H): HA 4.402 4.402 4.317 0.085 RESID 521 (H): C 177.637 177.637 177.367 0.270 RESID 521 (H): CA 59.645 59.645 58.932 0.713 RESID 521 (H): CB 28.425 28.425 29.436 -1.011 RESID 521 (H): H 9.073 9.073 8.103 0.970 RESID 522 (I): N 119.592 119.592 119.906 -0.314 RESID 522 (I): HA 3.896 3.896 3.836 0.060 RESID 522 (I): C 177.866 177.866 177.599 0.267 RESID 522 (I): CA 63.397 63.397 63.090 0.306 RESID 522 (I): CB 37.650 37.650 37.848 -0.198 RESID 522 (I): H 7.088 7.088 8.312 -1.224 RESID 523 (L): N 119.719 119.719 119.273 0.446 RESID 523 (L): HA 3.819 3.819 3.755 0.064 RESID 523 (L): C 178.379 178.379 179.471 -1.092 RESID 523 (L): CA 58.386 58.386 57.957 0.429 RESID 523 (L): CB 41.318 41.318 40.714 0.604 RESID 523 (L): H 7.905 7.905 7.589 0.316 RESID 524 (Q): N 116.700 116.700 117.089 -0.389 RESID 524 (Q): HA 3.552 3.552 3.942 -0.390 RESID 524 (Q): C 177.441 177.441 178.472 -1.031 RESID 524 (Q): CA 58.259 58.259 58.846 -0.587 RESID 524 (Q): CB 29.097 29.097 28.397 0.700 RESID 524 (Q): H 8.265 8.265 8.102 0.163 RESID 525 (Q): N 117.608 117.608 118.854 -1.246 RESID 525 (Q): HA 3.777 3.777 3.814 -0.037 RESID 525 (Q): C 179.278 179.278 178.335 0.943 RESID 525 (Q): CA 58.986 58.986 58.407 0.579 RESID 525 (Q): CB 28.545 28.545 27.728 0.817 RESID 525 (Q): H 7.300 7.300 7.353 -0.053 RESID 526 (I): N 119.883 119.883 119.897 -0.014 RESID 526 (I): HA 3.434 3.434 3.369 0.065 RESID 526 (I): C 176.638 176.638 177.645 -1.007 RESID 526 (I): CA 66.116 66.116 65.272 0.844 RESID 526 (I): CB 37.581 37.581 37.622 -0.041 RESID 526 (I): H 8.039 8.039 8.157 -0.118 RESID 527 (V): N 119.535 119.535 118.884 0.651 RESID 527 (V): HA 2.791 2.791 2.930 -0.139 RESID 527 (V): C 176.957 176.957 177.596 -0.639 RESID 527 (V): CA 66.371 66.371 66.394 -0.022 RESID 527 (V): CB 30.623 30.623 30.543 0.080 RESID 527 (V): H 8.052 8.052 7.380 0.672 RESID 528 (N): N 117.957 117.957 116.289 1.668 RESID 528 (N): HA 4.138 4.138 4.253 -0.115 RESID 528 (N): C 178.148 178.148 177.660 0.488 RESID 528 (N): CA 55.696 55.696 55.658 0.038 RESID 528 (N): CB 37.192 37.192 38.528 -1.336 RESID 528 (N): H 8.172 8.172 7.589 0.583 RESID 529 (L): N 120.654 120.654 121.407 -0.753 RESID 529 (L): HA 4.166 4.166 4.288 -0.122 RESID 529 (L): C 178.908 178.908 179.113 -0.205 RESID 529 (L): CA 57.870 57.870 57.776 0.094 RESID 529 (L): CB 42.512 42.512 41.589 0.923 RESID 529 (L): H 7.666 7.666 7.852 -0.186 RESID 530 (I): N 117.213 117.213 117.003 0.210 RESID 530 (I): HA 3.677 3.677 3.964 -0.287 RESID 530 (I): C 180.762 180.762 178.166 2.596 RESID 530 (I): CA 61.592 61.592 64.138 -2.546 RESID 530 (I): CB 34.726 34.726 37.416 -2.690 RESID 530 (I): H 8.543 8.543 7.908 0.635 RESID 531 (E): N 124.050 124.050 120.621 3.429 RESID 531 (E): HA 3.940 3.940 3.686 0.254 RESID 531 (E): C 178.698 178.698 179.182 -0.484 RESID 531 (E): CA 59.763 59.763 59.752 0.011 RESID 531 (E): CB 27.691 27.691 28.799 -1.108 RESID 531 (E): H 9.276 9.276 8.311 0.965 RESID 532 (E): N 116.396 116.396 117.433 -1.037 RESID 532 (E): HA 3.995 3.995 4.131 -0.136 RESID 532 (E): C 178.030 178.030 178.702 -0.672 RESID 532 (E): CA 58.903 58.903 58.682 0.221 RESID 532 (E): CB 29.666 29.666 29.572 0.094 RESID 532 (E): H 7.003 7.003 7.727 -0.724 RESID 533 (T): N 107.227 107.227 110.189 -2.962 RESID 533 (T): HA 4.328 4.328 4.289 0.039 RESID 533 (T): C 176.559 176.559 175.879 0.680 RESID 533 (T): CA 63.112 63.112 63.230 -0.118 RESID 533 (T): CB 71.513 71.513 70.275 1.238 RESID 533 (T): H 7.611 7.611 7.935 -0.324 RESID 534 (G): N 106.448 106.448 110.674 -4.226 RESID 534 (G): C 174.199 174.199 172.688 1.511 RESID 534 (G): CA 45.527 45.527 44.939 0.588 RESID 534 (G): H 7.618 7.618 8.272 -0.654 RESID 535 (H): N 121.292 121.292 116.249 5.043 RESID 535 (H): HA 4.909 4.909 4.239 0.670 RESID 535 (H): C 172.641 172.641 173.393 -0.752 RESID 535 (H): CA 53.806 53.806 56.581 -2.775 RESID 535 (H): CB 27.013 27.013 28.212 -1.199 RESID 535 (H): H 8.430 8.430 8.006 0.424 RESID 536 (F): N 115.908 115.908 113.563 2.345 RESID 536 (F): HA 5.282 5.282 4.572 0.710 RESID 536 (F): C 173.438 173.438 174.153 -0.715 RESID 536 (F): CA 55.736 55.736 56.548 -0.812 RESID 536 (F): CB 42.099 42.099 42.050 0.049 RESID 536 (F): H 7.173 7.173 6.967 0.206 RESID 537 (H): N 117.767 117.767 120.445 -2.678 RESID 537 (H): HA 4.667 4.667 4.970 -0.303 RESID 537 (H): C 172.182 172.182 174.303 -2.121 RESID 537 (H): CA 55.264 55.264 55.221 0.043 RESID 537 (H): CB 32.118 32.118 30.189 1.929 RESID 537 (H): H 9.185 9.185 8.456 0.729 RESID 538 (I): N 123.861 123.861 125.329 -1.468 RESID 538 (I): HA 4.986 4.986 4.524 0.462 RESID 538 (I): C 176.686 176.686 176.284 0.402 RESID 538 (I): CA 60.271 60.271 61.663 -1.393 RESID 538 (I): CB 39.400 39.400 39.415 -0.015 RESID 538 (I): H 8.649 8.649 8.880 -0.231 RESID 539 (T): N 119.438 119.438 122.763 -3.325 RESID 539 (T): HA 4.726 4.726 4.659 0.067 RESID 539 (T): C 173.788 173.788 174.003 -0.215 RESID 539 (T): CA 60.256 60.256 60.343 -0.087 RESID 539 (T): CB 70.391 70.391 70.575 -0.184 RESID 539 (T): H 9.118 9.118 8.450 0.668 RESID 540 (N): N 114.191 114.191 119.339 -5.148 RESID 540 (N): HA 4.542 4.542 4.467 0.075 RESID 540 (N): C 176.815 176.815 174.477 2.338 RESID 540 (N): CA 56.202 56.202 55.483 0.719 RESID 540 (N): CB 38.371 38.371 38.046 0.325 RESID 540 (N): H 8.569 8.569 8.754 -0.185 RESID 541 (T): N 102.711 102.711 111.903 -9.192 RESID 541 (T): HA 4.688 4.688 4.778 -0.090 RESID 541 (T): C 175.793 175.793 173.237 2.556 RESID 541 (T): CA 61.897 61.897 61.875 0.022 RESID 541 (T): CB 71.614 71.614 69.457 2.157 RESID 541 (T): H 7.913 7.913 8.035 -0.122 RESID 542 (T): N 115.756 115.756 115.668 0.088 RESID 542 (T): HA 5.196 5.196 4.532 0.664 RESID 542 (T): C 170.174 170.174 172.231 -2.057 RESID 542 (T): CA 61.241 61.241 62.112 -0.871 RESID 542 (T): CB 72.559 72.559 70.423 2.136 RESID 542 (T): H 8.164 8.164 8.119 0.045 RESID 543 (F): N 122.724 122.724 122.464 0.260 RESID 543 (F): HA 4.754 4.754 4.881 -0.127 RESID 543 (F): C 173.268 173.268 173.924 -0.656 RESID 543 (F): CA 57.809 57.809 56.982 0.827 RESID 543 (F): CB 41.077 41.077 40.346 0.731 RESID 543 (F): H 9.363 9.363 8.505 0.858 RESID 544 (D): N 128.063 128.063 128.465 -0.402 RESID 544 (D): HA 6.057 6.057 4.859 1.198 RESID 544 (D): C 175.674 175.674 174.157 1.517 RESID 544 (D): CA 52.913 52.913 53.215 -0.303 RESID 544 (D): CB 42.879 42.879 42.886 -0.007 RESID 544 (D): H 8.751 8.751 8.326 0.425 RESID 545 (F): N 114.137 114.137 117.562 -3.425 RESID 545 (F): HA 4.925 4.925 4.734 0.191 RESID 545 (F): C 171.897 171.897 173.635 -1.738 RESID 545 (F): CA 56.380 56.380 56.089 0.291 RESID 545 (F): CB 41.371 41.371 41.408 -0.037 RESID 545 (F): H 8.662 8.662 7.898 0.764 RESID 546 (D): N 121.001 121.001 120.817 0.184 RESID 546 (D): HA 5.019 5.019 4.652 0.367 RESID 546 (D): C 178.950 178.950 176.792 2.158 RESID 546 (D): CA 52.045 52.045 52.773 -0.728 RESID 546 (D): CB 43.129 43.129 42.389 0.740 RESID 546 (D): H 9.219 9.219 8.715 0.504 RESID 547 (L): N 126.156 126.156 120.829 5.327 RESID 547 (L): HA 4.104 4.104 4.373 -0.269 RESID 547 (L): C 178.679 178.679 178.419 0.260 RESID 547 (L): CA 58.272 58.272 56.495 1.777 RESID 547 (L): CB 43.101 43.101 41.542 1.558 RESID 547 (L): H 8.623 8.623 8.697 -0.074 RESID 548 (C): N 113.743 113.743 116.569 -2.826 RESID 548 (C): HA 4.021 4.021 4.444 -0.423 RESID 548 (C): C 174.884 174.884 175.584 -0.700 RESID 548 (C): CA 61.823 61.823 59.738 2.085 RESID 548 (C): CB 27.228 27.228 26.283 0.945 RESID 548 (C): H 8.820 8.820 8.093 0.727 RESID 549 (S): N 113.613 113.613 115.592 -1.979 RESID 549 (S): HA 4.456 4.456 4.459 -0.003 RESID 549 (S): C 173.519 173.519 174.479 -0.960 RESID 549 (S): CA 58.515 58.515 59.003 -0.488 RESID 549 (S): CB 64.459 64.459 63.367 1.091 RESID 549 (S): H 7.720 7.720 7.538 0.182 RESID 550 (L): N 118.126 118.126 122.141 -4.015 RESID 550 (L): HA 4.471 4.471 4.356 0.115 RESID 550 (L): C 176.903 176.903 176.220 0.683 RESID 550 (L): CA 53.498 53.498 54.806 -1.308 RESID 550 (L): CB 43.619 43.619 42.695 0.924 RESID 550 (L): H 6.779 6.779 7.282 -0.503 RESID 551 (D): N 121.893 121.893 119.757 2.136 RESID 551 (D): HA 4.665 4.665 4.755 -0.090 RESID 551 (D): C 176.382 176.382 177.069 -0.687 RESID 551 (D): CA 53.535 53.535 52.468 1.067 RESID 551 (D): CB 42.051 42.051 43.296 -1.245 RESID 551 (D): H 9.082 9.082 8.235 0.847 RESID 552 (K): N 121.414 121.414 122.212 -0.798 RESID 552 (K): HA 4.149 4.149 4.115 0.034 RESID 552 (K): C 179.021 179.021 178.004 1.017 RESID 552 (K): CA 60.233 60.233 60.414 -0.181 RESID 552 (K): CB 32.495 32.495 32.487 0.008 RESID 552 (K): H 8.601 8.601 8.742 -0.141 RESID 553 (T): N 113.449 113.449 113.904 -0.455 RESID 553 (T): HA 3.910 3.910 4.302 -0.392 RESID 553 (T): C 177.036 177.036 176.385 0.651 RESID 553 (T): CA 66.065 66.065 65.971 0.094 RESID 553 (T): CB 68.436 68.436 68.427 0.009 RESID 553 (T): H 8.244 8.244 7.946 0.298 RESID 554 (T): N 120.799 120.799 119.450 1.349 RESID 554 (T): HA 3.828 3.828 4.291 -0.463 RESID 554 (T): C 176.156 176.156 176.179 -0.023 RESID 554 (T): CA 66.779 66.779 66.497 0.282 RESID 554 (T): CB 67.976 67.976 68.631 -0.655 RESID 554 (T): H 7.862 7.862 7.291 0.571 RESID 555 (V): N 122.618 122.618 121.973 0.645 RESID 555 (V): HA 3.366 3.366 3.780 -0.414 RESID 555 (V): C 177.296 177.296 177.423 -0.127 RESID 555 (V): CA 68.041 68.041 66.455 1.586 RESID 555 (V): CB 31.715 31.715 31.160 0.555 RESID 555 (V): H 7.970 7.970 8.864 -0.894 RESID 556 (R): N 118.700 118.700 118.611 0.089 RESID 556 (R): HA 4.420 4.420 4.222 0.198 RESID 556 (R): C 180.076 180.076 178.757 1.319 RESID 556 (R): CA 58.628 58.628 58.657 -0.029 RESID 556 (R): CB 29.147 29.147 29.935 -0.788 RESID 556 (R): H 8.342 8.342 7.575 0.767 RESID 557 (K): N 120.947 120.947 119.670 1.277 RESID 557 (K): HA 3.913 3.913 4.126 -0.213 RESID 557 (K): C 178.774 178.774 178.869 -0.095 RESID 557 (K): CA 59.270 59.270 58.719 0.551 RESID 557 (K): CB 32.075 32.075 32.485 -0.410 RESID 557 (K): H 7.670 7.670 7.599 0.071 RESID 558 (L): N 120.582 120.582 120.894 -0.312 RESID 558 (L): HA 3.704 3.704 4.240 -0.536 RESID 558 (L): C 178.702 178.702 178.886 -0.184 RESID 558 (L): CA 58.682 58.682 57.774 0.908 RESID 558 (L): CB 42.744 42.744 42.235 0.509 RESID 558 (L): H 8.166 8.166 7.839 0.327 RESID 559 (Q): N 115.514 115.514 116.490 -0.976 RESID 559 (Q): HA 3.869 3.869 3.906 -0.037 RESID 559 (Q): C 179.502 179.502 178.179 1.323 RESID 559 (Q): CA 59.568 59.568 58.893 0.675 RESID 559 (Q): CB 28.527 28.527 28.509 0.018 RESID 559 (Q): H 8.441 8.441 8.463 -0.022 RESID 560 (S): N 115.703 115.703 115.923 -0.220 RESID 560 (S): HA 4.310 4.310 4.186 0.124 RESID 560 (S): C 176.997 176.997 176.043 0.954 RESID 560 (S): CA 61.535 61.535 60.749 0.786 RESID 560 (S): CB 62.810 62.810 62.548 0.262 RESID 560 (S): H 7.883 7.883 7.689 0.194 RESID 561 (Y): N 121.470 121.470 119.951 1.519 RESID 561 (Y): HA 4.667 4.667 4.237 0.430 RESID 561 (Y): C 178.019 178.019 177.345 0.674 RESID 561 (Y): CA 57.854 57.854 60.773 -2.918 RESID 561 (Y): CB 36.842 36.842 37.989 -1.147 RESID 561 (Y): H 7.856 7.856 7.494 0.362 RESID 562 (L): N 117.382 117.382 118.616 -1.234 RESID 562 (L): HA 4.233 4.233 4.085 0.148 RESID 562 (L): C 178.086 178.086 178.556 -0.470 RESID 562 (L): CA 55.989 55.989 56.736 -0.748 RESID 562 (L): CB 41.606 41.606 41.918 -0.312 RESID 562 (L): H 7.618 7.618 7.470 0.148 RESID 563 (E): N 119.602 119.602 118.971 0.631 RESID 563 (E): HA 4.313 4.313 3.995 0.318 RESID 563 (E): C 177.407 177.407 176.891 0.516 RESID 563 (E): CA 57.577 57.577 57.905 -0.328 RESID 563 (E): CB 30.072 30.072 29.717 0.355 RESID 563 (E): H 7.724 7.724 7.654 0.070 RESID 564 (T): N 112.400 112.400 113.639 -1.239 RESID 564 (T): HA 4.416 4.416 3.929 0.487 RESID 564 (T): C 174.998 174.998 173.775 1.223 RESID 564 (T): CA 62.021 62.021 63.458 -1.437 RESID 564 (T): CB 69.690 69.690 67.126 2.564 RESID 564 (T): H 8.019 8.019 7.835 0.184 RESID 565 (S): N 117.680 117.680 113.919 3.761 RESID 565 (S): HA 4.463 4.463 4.077 0.386 RESID 565 (S): C 175.109 175.109 173.839 1.270 RESID 565 (S): CA 58.814 58.814 59.437 -0.623 RESID 565 (S): CB 63.945 63.945 63.349 0.596 RESID 565 (S): H 8.136 8.136 7.662 0.474 RESID 566 (G): N 111.023 111.023 110.626 0.397 RESID 566 (G): C 174.384 174.384 173.997 0.387 RESID 566 (G): CA 45.575 45.575 45.388 0.187 RESID 566 (G): H 8.510 8.510 8.266 0.244 RESID 567 (T): N 113.077 113.077 112.772 0.305 RESID 567 (T): HA 4.405 4.405 3.886 0.519 RESID 567 (T): C 173.995 173.995 174.329 -0.334 RESID 567 (T): CA 61.713 61.713 63.366 -1.653 RESID 567 (T): CB 70.013 70.013 67.451 2.562 RESID 567 (T): H 8.061 8.061 8.480 -0.419 N HA C CA CB H RESID 502 (A): -2.391 0.092 1.239 -0.028 -0.001 0.200 RESID 503 (Y): 0.328 0.443 -0.340 -1.307 0.370 -0.037 RESID 504 (L): 2.001 0.123 -0.409 -0.130 -0.235 -0.013 RESID 505 (D): -0.609 0.091 1.470 0.052 -0.799 0.378 RESID 506 (E): 3.151 0.006 1.100 1.185 0.138 -0.152 RESID 507 (L): 2.197 -0.252 0.291 0.576 0.165 0.299 RESID 508 (V): 0.132 -0.008 0.855 -0.591 0.922 0.369 RESID 509 (E): 1.176 0.374 -0.903 -0.781 -0.437 -0.311 RESID 510 (L): 1.409 0.190 -0.815 -0.643 0.089 0.500 RESID 511 (H): 1.416 -0.322 -0.872 1.788 1.705 0.243 RESID 512 (R): -1.567 0.017 0.994 0.261 0.217 -0.721 RESID 513 (R): -1.484 0.033 0.718 -0.620 0.575 -0.562 RESID 514 (L): -0.867 0.060 0.983 -0.134 -0.023 0.441 RESID 515 (M): -1.424 0.348 -0.036 -1.026 -1.478 -0.173 RESID 516 (T): -2.432 0.191 -0.895 -1.125 0.119 -0.320 RESID 517 (L): 0.628 0.114 0.941 -0.134 0.376 -0.615 RESID 518 (R): -1.519 0.243 0.424 -1.098 1.368 0.731 RESID 519 (E): 0.286 -0.019 -0.229 1.899 1.337 -1.010 RESID 520 (R): 2.161 -0.072 0.202 1.202 0.518 0.783 RESID 521 (H): -2.470 0.085 0.270 0.713 -1.011 0.970 RESID 522 (I): -0.314 0.060 0.267 0.306 -0.198 -1.224 RESID 523 (L): 0.446 0.064 -1.092 0.429 0.604 0.316 RESID 524 (Q): -0.389 -0.390 -1.031 -0.587 0.700 0.163 RESID 525 (Q): -1.246 -0.037 0.943 0.579 0.817 -0.053 RESID 526 (I): -0.014 0.065 -1.007 0.844 -0.041 -0.118 RESID 527 (V): 0.651 -0.139 -0.639 -0.022 0.080 0.672 RESID 528 (N): 1.668 -0.115 0.488 0.038 -1.336 0.583 RESID 529 (L): -0.753 -0.122 -0.205 0.094 0.923 -0.186 RESID 530 (I): 0.210 -0.287 2.596 -2.546 -2.690 0.635 RESID 531 (E): 3.429 0.254 -0.484 0.011 -1.108 0.965 RESID 532 (E): -1.037 -0.136 -0.672 0.221 0.094 -0.724 RESID 533 (T): -2.962 0.039 0.680 -0.118 1.238 -0.324 RESID 534 (G): -4.226 ----- 1.511 0.588 ----- -0.654 RESID 535 (H): 5.043 0.670 -0.752 -2.775 -1.199 0.424 RESID 536 (F): 2.345 0.710 -0.715 -0.812 0.049 0.206 RESID 537 (H): -2.678 -0.303 -2.121 0.043 1.929 0.729 RESID 538 (I): -1.468 0.462 0.402 -1.393 -0.015 -0.231 RESID 539 (T): -3.325 0.067 -0.215 -0.087 -0.184 0.668 RESID 540 (N): -5.148 0.075 2.338 0.719 0.325 -0.185 RESID 541 (T): -9.192 -0.090 2.556 0.022 2.157 -0.122 RESID 542 (T): 0.088 0.664 -2.057 -0.871 2.136 0.045 RESID 543 (F): 0.260 -0.127 -0.656 0.827 0.731 0.858 RESID 544 (D): -0.402 1.198 1.517 -0.303 -0.007 0.425 RESID 545 (F): -3.425 0.191 -1.738 0.291 -0.037 0.764 RESID 546 (D): 0.184 0.367 2.158 -0.728 0.740 0.504 RESID 547 (L): 5.327 -0.269 0.260 1.777 1.558 -0.074 RESID 548 (C): -2.826 -0.423 -0.700 2.085 0.945 0.727 RESID 549 (S): -1.979 -0.003 -0.960 -0.488 1.091 0.182 RESID 550 (L): -4.015 0.115 0.683 -1.308 0.924 -0.503 RESID 551 (D): 2.136 -0.090 -0.687 1.067 -1.245 0.847 RESID 552 (K): -0.798 0.034 1.017 -0.181 0.008 -0.141 RESID 553 (T): -0.455 -0.392 0.651 0.094 0.009 0.298 RESID 554 (T): 1.349 -0.463 -0.023 0.282 -0.655 0.571 RESID 555 (V): 0.645 -0.414 -0.127 1.586 0.555 -0.894 RESID 556 (R): 0.089 0.198 1.319 -0.029 -0.788 0.767 RESID 557 (K): 1.277 -0.213 -0.095 0.551 -0.410 0.071 RESID 558 (L): -0.312 -0.536 -0.184 0.908 0.509 0.327 RESID 559 (Q): -0.976 -0.037 1.323 0.675 0.018 -0.022 RESID 560 (S): -0.220 0.124 0.954 0.786 0.262 0.194 RESID 561 (Y): 1.519 0.430 0.674 -2.918 -1.147 0.362 RESID 562 (L): -1.234 0.148 -0.470 -0.748 -0.312 0.148 RESID 563 (E): 0.631 0.318 0.516 -0.328 0.355 0.070 RESID 564 (T): -1.239 0.487 1.223 -1.437 2.564 0.184 RESID 565 (S): 3.761 0.386 1.270 -0.623 0.596 0.474 RESID 566 (G): 0.397 ----- 0.387 0.187 ----- 0.244 RESID 567 (T): 0.305 0.519 -0.334 -1.653 2.562 -0.419 DATA CS_STAT_INFO N RMS: 2.414 ppm Count: 67 Average Difference: 0.203 +/- 2.424 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 69 Average Difference: -0.069 +/- 0.310 ppm DATA CS_STAT_INFO C RMS: 1.051 ppm Count: 67 Average Difference: -0.189 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.058 ppm Count: 67 Average Difference: 0.036 +/- 1.065 ppm DATA CS_STAT_INFO CB RMS: 1.010 ppm Count: 65 Average Difference: -0.268 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.513 ppm Count: 67 Average Difference: -0.131 +/- 0.499 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 121.351 4.064 RESID 501 (K): HA 4.007 4.007 4.360 -0.353 RESID 501 (K): C 177.113 177.113 178.071 -0.958 RESID 501 (K): CA 59.115 59.115 56.705 2.410 RESID 501 (K): CB 32.793 32.793 32.817 -0.024 RESID 501 (K): H 8.677 8.677 8.355 0.322 RESID 502 (A): N 120.718 120.718 123.134 -2.416 RESID 502 (A): HA 4.240 4.240 4.100 0.140 RESID 502 (A): C 180.345 180.345 178.866 1.479 RESID 502 (A): CA 54.738 54.738 54.721 0.017 RESID 502 (A): CB 18.172 18.172 17.942 0.230 RESID 502 (A): H 8.382 8.382 8.287 0.095 RESID 503 (Y): N 120.200 120.200 120.177 0.023 RESID 503 (Y): HA 4.543 4.543 4.253 0.290 RESID 503 (Y): C 177.235 177.235 177.952 -0.717 RESID 503 (Y): CA 60.020 60.020 60.872 -0.852 RESID 503 (Y): CB 38.707 38.707 38.089 0.618 RESID 503 (Y): H 7.817 7.817 8.207 -0.390 RESID 504 (L): N 120.133 120.133 118.636 1.497 RESID 504 (L): HA 3.857 3.857 3.654 0.203 RESID 504 (L): C 178.616 178.616 178.584 0.032 RESID 504 (L): CA 58.200 58.200 58.163 0.036 RESID 504 (L): CB 41.066 41.066 41.827 -0.761 RESID 504 (L): H 8.175 8.175 8.096 0.079 RESID 505 (D): N 117.709 117.709 118.271 -0.562 RESID 505 (D): HA 4.307 4.307 4.188 0.119 RESID 505 (D): C 179.849 179.849 178.204 1.645 RESID 505 (D): CA 57.578 57.578 57.854 -0.276 RESID 505 (D): CB 39.811 39.811 40.632 -0.821 RESID 505 (D): H 8.308 8.308 7.993 0.315 RESID 506 (E): N 121.244 121.244 118.227 3.017 RESID 506 (E): HA 4.038 4.038 4.043 -0.005 RESID 506 (E): C 179.957 179.957 178.845 1.112 RESID 506 (E): CA 59.786 59.786 58.835 0.951 RESID 506 (E): CB 29.644 29.644 29.207 0.437 RESID 506 (E): H 7.657 7.657 7.859 -0.202 RESID 507 (L): N 121.550 121.550 119.226 2.324 RESID 507 (L): HA 3.860 3.860 4.055 -0.195 RESID 507 (L): C 178.973 178.973 178.578 0.395 RESID 507 (L): CA 57.925 57.925 57.343 0.583 RESID 507 (L): CB 41.882 41.882 41.654 0.228 RESID 507 (L): H 8.255 8.255 7.558 0.697 RESID 508 (V): N 121.174 121.174 121.203 -0.029 RESID 508 (V): HA 3.522 3.522 3.552 -0.030 RESID 508 (V): C 178.831 178.831 178.059 0.772 RESID 508 (V): CA 67.098 67.098 67.278 -0.180 RESID 508 (V): CB 31.988 31.988 31.261 0.727 RESID 508 (V): H 8.679 8.679 8.365 0.314 RESID 509 (E): N 120.516 120.516 119.647 0.869 RESID 509 (E): HA 4.286 4.286 3.899 0.387 RESID 509 (E): C 178.354 178.354 179.026 -0.672 RESID 509 (E): CA 58.837 58.837 59.913 -1.076 RESID 509 (E): CB 28.859 28.859 29.563 -0.704 RESID 509 (E): H 7.534 7.534 7.809 -0.275 RESID 510 (L): N 121.442 121.442 119.929 1.513 RESID 510 (L): HA 4.141 4.141 3.934 0.207 RESID 510 (L): C 177.961 177.961 178.415 -0.454 RESID 510 (L): CA 57.722 57.722 58.296 -0.574 RESID 510 (L): CB 41.776 41.776 41.872 -0.096 RESID 510 (L): H 8.018 8.018 7.533 0.485 RESID 511 (H): N 119.858 119.858 118.783 1.075 RESID 511 (H): HA 3.708 3.708 4.038 -0.330 RESID 511 (H): C 176.325 176.325 177.546 -1.221 RESID 511 (H): CA 62.252 62.252 60.561 1.691 RESID 511 (H): CB 31.459 31.459 29.925 1.534 RESID 511 (H): H 9.028 9.028 8.791 0.237 RESID 512 (R): N 117.523 117.523 118.338 -0.815 RESID 512 (R): HA 3.859 3.859 3.888 -0.029 RESID 512 (R): C 179.801 179.801 178.846 0.955 RESID 512 (R): CA 59.584 59.584 59.324 0.260 RESID 512 (R): CB 30.154 30.154 29.771 0.383 RESID 512 (R): H 7.942 7.942 8.753 -0.811 RESID 513 (R): N 117.870 117.870 120.209 -2.339 RESID 513 (R): HA 4.041 4.041 4.081 -0.040 RESID 513 (R): C 179.852 179.852 178.876 0.976 RESID 513 (R): CA 58.766 58.766 59.075 -0.309 RESID 513 (R): CB 30.582 30.582 29.915 0.668 RESID 513 (R): H 7.845 7.845 8.069 -0.224 RESID 514 (L): N 119.343 119.343 120.224 -0.881 RESID 514 (L): HA 4.031 4.031 3.955 0.076 RESID 514 (L): C 178.922 178.922 177.866 1.056 RESID 514 (L): CA 57.671 57.671 57.653 0.018 RESID 514 (L): CB 41.926 41.926 41.983 -0.057 RESID 514 (L): H 8.753 8.753 8.367 0.386 RESID 515 (M): N 115.167 115.167 115.505 -0.338 RESID 515 (M): HA 4.397 4.397 4.099 0.298 RESID 515 (M): C 177.921 177.921 177.311 0.610 RESID 515 (M): CA 56.895 56.895 57.376 -0.480 RESID 515 (M): CB 31.659 31.659 32.836 -1.177 RESID 515 (M): H 7.810 7.810 7.982 -0.172 RESID 516 (T): N 106.551 106.551 108.299 -1.748 RESID 516 (T): HA 4.441 4.441 4.229 0.212 RESID 516 (T): C 174.390 174.390 175.829 -1.439 RESID 516 (T): CA 61.133 61.133 62.390 -1.257 RESID 516 (T): CB 69.787 69.787 69.240 0.547 RESID 516 (T): H 7.269 7.269 7.144 0.125 RESID 517 (L): N 123.805 123.805 124.344 -0.539 RESID 517 (L): HA 4.283 4.283 4.182 0.101 RESID 517 (L): C 177.241 177.241 176.411 0.830 RESID 517 (L): CA 56.137 56.137 55.983 0.154 RESID 517 (L): CB 42.974 42.974 42.560 0.414 RESID 517 (L): H 7.036 7.036 7.866 -0.830 RESID 518 (R): N 122.669 122.669 125.312 -2.643 RESID 518 (R): HA 4.598 4.598 4.269 0.329 RESID 518 (R): C 175.915 175.915 175.808 0.107 RESID 518 (R): CA 54.831 54.831 56.248 -1.417 RESID 518 (R): CB 32.442 32.442 30.965 1.477 RESID 518 (R): H 9.040 9.040 8.291 0.749 RESID 519 (E): N 121.385 121.385 120.986 0.399 RESID 519 (E): HA 4.295 4.295 4.176 0.119 RESID 519 (E): C 177.016 177.016 177.432 -0.416 RESID 519 (E): CA 57.380 57.380 56.567 0.813 RESID 519 (E): CB 30.017 30.017 28.934 1.083 RESID 519 (E): H 7.172 7.172 8.267 -1.095 RESID 520 (R): N 128.171 128.171 125.554 2.617 RESID 520 (R): HA 3.811 3.811 3.885 -0.074 RESID 520 (R): C 177.930 177.930 177.663 0.267 RESID 520 (R): CA 60.867 60.867 59.399 1.468 RESID 520 (R): CB 30.187 30.187 29.774 0.413 RESID 520 (R): H 8.918 8.918 8.565 0.353 RESID 521 (H): N 116.808 116.808 118.744 -1.936 RESID 521 (H): HA 4.402 4.402 4.358 0.044 RESID 521 (H): C 177.637 177.637 177.335 0.302 RESID 521 (H): CA 59.645 59.645 58.945 0.700 RESID 521 (H): CB 28.425 28.425 29.384 -0.959 RESID 521 (H): H 9.073 9.073 8.200 0.873 RESID 522 (I): N 119.592 119.592 119.033 0.559 RESID 522 (I): HA 3.896 3.896 3.888 0.008 RESID 522 (I): C 177.866 177.866 177.746 0.120 RESID 522 (I): CA 63.397 63.397 62.367 1.030 RESID 522 (I): CB 37.650 37.650 37.130 0.520 RESID 522 (I): H 7.088 7.088 8.354 -1.266 RESID 523 (L): N 119.719 119.719 120.204 -0.485 RESID 523 (L): HA 3.819 3.819 3.800 0.019 RESID 523 (L): C 178.379 178.379 179.282 -0.903 RESID 523 (L): CA 58.386 58.386 58.602 -0.216 RESID 523 (L): CB 41.318 41.318 40.901 0.417 RESID 523 (L): H 7.905 7.905 7.605 0.300 RESID 524 (Q): N 116.700 116.700 116.977 -0.277 RESID 524 (Q): HA 3.552 3.552 3.835 -0.283 RESID 524 (Q): C 177.441 177.441 178.298 -0.857 RESID 524 (Q): CA 58.259 58.259 59.093 -0.834 RESID 524 (Q): CB 29.097 29.097 28.398 0.699 RESID 524 (Q): H 8.265 8.265 7.770 0.495 RESID 525 (Q): N 117.608 117.608 119.298 -1.690 RESID 525 (Q): HA 3.777 3.777 3.805 -0.028 RESID 525 (Q): C 179.278 179.278 178.336 0.942 RESID 525 (Q): CA 58.986 58.986 58.313 0.673 RESID 525 (Q): CB 28.545 28.545 27.956 0.589 RESID 525 (Q): H 7.300 7.300 7.595 -0.295 RESID 526 (I): N 119.883 119.883 120.047 -0.164 RESID 526 (I): HA 3.434 3.434 3.328 0.106 RESID 526 (I): C 176.638 176.638 177.787 -1.149 RESID 526 (I): CA 66.116 66.116 65.222 0.894 RESID 526 (I): CB 37.581 37.581 37.687 -0.106 RESID 526 (I): H 8.039 8.039 7.677 0.362 RESID 527 (V): N 119.535 119.535 119.826 -0.291 RESID 527 (V): HA 2.791 2.791 3.044 -0.253 RESID 527 (V): C 176.957 176.957 177.719 -0.762 RESID 527 (V): CA 66.371 66.371 66.873 -0.502 RESID 527 (V): CB 30.623 30.623 31.071 -0.448 RESID 527 (V): H 8.052 8.052 7.647 0.405 RESID 528 (N): N 117.957 117.957 116.013 1.944 RESID 528 (N): HA 4.138 4.138 4.293 -0.155 RESID 528 (N): C 178.148 178.148 177.860 0.288 RESID 528 (N): CA 55.696 55.696 55.530 0.166 RESID 528 (N): CB 37.192 37.192 37.727 -0.535 RESID 528 (N): H 8.172 8.172 7.726 0.446 RESID 529 (L): N 120.654 120.654 121.453 -0.799 RESID 529 (L): HA 4.166 4.166 4.183 -0.017 RESID 529 (L): C 178.908 178.908 178.200 0.708 RESID 529 (L): CA 57.870 57.870 57.611 0.259 RESID 529 (L): CB 42.512 42.512 41.434 1.078 RESID 529 (L): H 7.666 7.666 7.827 -0.161 RESID 530 (I): N 117.213 117.213 117.636 -0.423 RESID 530 (I): HA 3.677 3.677 4.007 -0.330 RESID 530 (I): C 180.762 180.762 178.228 2.534 RESID 530 (I): CA 61.592 61.592 63.812 -2.220 RESID 530 (I): CB 34.726 34.726 37.411 -2.685 RESID 530 (I): H 8.543 8.543 7.958 0.585 RESID 531 (E): N 124.050 124.050 120.532 3.518 RESID 531 (E): HA 3.940 3.940 3.821 0.119 RESID 531 (E): C 178.698 178.698 178.878 -0.180 RESID 531 (E): CA 59.763 59.763 59.621 0.142 RESID 531 (E): CB 27.691 27.691 28.970 -1.279 RESID 531 (E): H 9.276 9.276 8.614 0.662 RESID 532 (E): N 116.396 116.396 117.409 -1.013 RESID 532 (E): HA 3.995 3.995 4.125 -0.130 RESID 532 (E): C 178.030 178.030 178.577 -0.547 RESID 532 (E): CA 58.903 58.903 58.513 0.390 RESID 532 (E): CB 29.666 29.666 29.577 0.089 RESID 532 (E): H 7.003 7.003 7.750 -0.747 RESID 533 (T): N 107.227 107.227 113.032 -5.805 RESID 533 (T): HA 4.328 4.328 4.096 0.232 RESID 533 (T): C 176.559 176.559 175.965 0.594 RESID 533 (T): CA 63.112 63.112 64.620 -1.508 RESID 533 (T): CB 71.513 71.513 69.583 1.930 RESID 533 (T): H 7.611 7.611 8.233 -0.622 RESID 534 (G): N 106.448 106.448 107.344 -0.896 RESID 534 (G): C 174.199 174.199 174.814 -0.615 RESID 534 (G): CA 45.527 45.527 44.986 0.541 RESID 534 (G): H 7.618 7.618 8.277 -0.659 RESID 535 (H): N 121.292 121.292 123.078 -1.786 RESID 535 (H): HA 4.909 4.909 4.601 0.308 RESID 535 (H): C 172.641 172.641 173.639 -0.998 RESID 535 (H): CA 53.806 53.806 55.659 -1.853 RESID 535 (H): CB 27.013 27.013 26.883 0.131 RESID 535 (H): H 8.430 8.430 8.291 0.139 RESID 536 (F): N 115.908 115.908 116.536 -0.628 RESID 536 (F): HA 5.282 5.282 5.071 0.211 RESID 536 (F): C 173.438 173.438 174.240 -0.802 RESID 536 (F): CA 55.736 55.736 56.228 -0.492 RESID 536 (F): CB 42.099 42.099 41.895 0.204 RESID 536 (F): H 7.173 7.173 7.753 -0.580 RESID 537 (H): N 117.767 117.767 117.957 -0.190 RESID 537 (H): HA 4.667 4.667 4.978 -0.311 RESID 537 (H): C 172.182 172.182 173.936 -1.754 RESID 537 (H): CA 55.264 55.264 54.644 0.620 RESID 537 (H): CB 32.118 32.118 30.348 1.770 RESID 537 (H): H 9.185 9.185 8.366 0.819 RESID 538 (I): N 123.861 123.861 125.797 -1.936 RESID 538 (I): HA 4.986 4.986 4.320 0.666 RESID 538 (I): C 176.686 176.686 176.188 0.498 RESID 538 (I): CA 60.271 60.271 61.877 -1.606 RESID 538 (I): CB 39.400 39.400 39.020 0.380 RESID 538 (I): H 8.649 8.649 8.819 -0.170 RESID 539 (T): N 119.438 119.438 119.972 -0.534 RESID 539 (T): HA 4.726 4.726 4.634 0.092 RESID 539 (T): C 173.788 173.788 173.614 0.174 RESID 539 (T): CA 60.256 60.256 60.681 -0.425 RESID 539 (T): CB 70.391 70.391 71.576 -1.185 RESID 539 (T): H 9.118 9.118 8.297 0.821 RESID 540 (N): N 114.191 114.191 119.510 -5.319 RESID 540 (N): HA 4.542 4.542 4.436 0.106 RESID 540 (N): C 176.815 176.815 174.372 2.443 RESID 540 (N): CA 56.202 56.202 55.588 0.614 RESID 540 (N): CB 38.371 38.371 38.237 0.134 RESID 540 (N): H 8.569 8.569 8.834 -0.265 RESID 541 (T): N 102.711 102.711 115.860 -13.149 RESID 541 (T): HA 4.688 4.688 4.742 -0.054 RESID 541 (T): C 175.793 175.793 173.162 2.631 RESID 541 (T): CA 61.897 61.897 62.255 -0.358 RESID 541 (T): CB 71.614 71.614 69.176 2.438 RESID 541 (T): H 7.913 7.913 8.159 -0.246 RESID 542 (T): N 115.756 115.756 114.814 0.942 RESID 542 (T): HA 5.196 5.196 4.540 0.656 RESID 542 (T): C 170.174 170.174 172.035 -1.861 RESID 542 (T): CA 61.241 61.241 61.778 -0.536 RESID 542 (T): CB 72.559 72.559 70.612 1.947 RESID 542 (T): H 8.164 8.164 7.956 0.208 RESID 543 (F): N 122.724 122.724 122.323 0.401 RESID 543 (F): HA 4.754 4.754 4.798 -0.044 RESID 543 (F): C 173.268 173.268 173.799 -0.531 RESID 543 (F): CA 57.809 57.809 57.166 0.643 RESID 543 (F): CB 41.077 41.077 40.418 0.659 RESID 543 (F): H 9.363 9.363 8.500 0.863 RESID 544 (D): N 128.063 128.063 127.377 0.686 RESID 544 (D): HA 6.057 6.057 4.794 1.263 RESID 544 (D): C 175.674 175.674 173.943 1.731 RESID 544 (D): CA 52.913 52.913 52.629 0.284 RESID 544 (D): CB 42.879 42.879 43.207 -0.328 RESID 544 (D): H 8.751 8.751 8.263 0.488 RESID 545 (F): N 114.137 114.137 116.239 -2.102 RESID 545 (F): HA 4.925 4.925 4.991 -0.066 RESID 545 (F): C 171.897 171.897 173.793 -1.896 RESID 545 (F): CA 56.380 56.380 56.362 0.018 RESID 545 (F): CB 41.371 41.371 41.561 -0.190 RESID 545 (F): H 8.662 8.662 7.818 0.844 RESID 546 (D): N 121.001 121.001 121.999 -0.998 RESID 546 (D): HA 5.019 5.019 4.948 0.071 RESID 546 (D): C 178.950 178.950 176.890 2.060 RESID 546 (D): CA 52.045 52.045 53.111 -1.066 RESID 546 (D): CB 43.129 43.129 42.952 0.177 RESID 546 (D): H 9.219 9.219 8.836 0.383 RESID 547 (L): N 126.156 126.156 122.545 3.611 RESID 547 (L): HA 4.104 4.104 4.453 -0.349 RESID 547 (L): C 178.679 178.679 178.619 0.060 RESID 547 (L): CA 58.272 58.272 56.736 1.536 RESID 547 (L): CB 43.101 43.101 41.578 1.523 RESID 547 (L): H 8.623 8.623 8.722 -0.099 RESID 548 (C): N 113.743 113.743 116.915 -3.172 RESID 548 (C): HA 4.021 4.021 4.402 -0.381 RESID 548 (C): C 174.884 174.884 175.632 -0.748 RESID 548 (C): CA 61.823 61.823 59.784 2.039 RESID 548 (C): CB 27.228 27.228 26.333 0.895 RESID 548 (C): H 8.820 8.820 8.091 0.729 RESID 549 (S): N 113.613 113.613 114.802 -1.189 RESID 549 (S): HA 4.456 4.456 4.346 0.110 RESID 549 (S): C 173.519 173.519 174.367 -0.848 RESID 549 (S): CA 58.515 58.515 58.132 0.383 RESID 549 (S): CB 64.459 64.459 62.915 1.544 RESID 549 (S): H 7.720 7.720 7.539 0.181 RESID 550 (L): N 118.126 118.126 122.106 -3.980 RESID 550 (L): HA 4.471 4.471 4.466 0.005 RESID 550 (L): C 176.903 176.903 176.244 0.659 RESID 550 (L): CA 53.498 53.498 54.603 -1.105 RESID 550 (L): CB 43.619 43.619 42.938 0.681 RESID 550 (L): H 6.779 6.779 7.247 -0.468 RESID 551 (D): N 121.893 121.893 121.703 0.190 RESID 551 (D): HA 4.665 4.665 4.780 -0.115 RESID 551 (D): C 176.382 176.382 177.081 -0.699 RESID 551 (D): CA 53.535 53.535 53.491 0.044 RESID 551 (D): CB 42.051 42.051 42.792 -0.742 RESID 551 (D): H 9.082 9.082 8.488 0.594 RESID 552 (K): N 121.414 121.414 123.990 -2.576 RESID 552 (K): HA 4.149 4.149 4.019 0.130 RESID 552 (K): C 179.021 179.021 178.711 0.310 RESID 552 (K): CA 60.233 60.233 60.280 -0.047 RESID 552 (K): CB 32.495 32.495 31.766 0.729 RESID 552 (K): H 8.601 8.601 8.932 -0.331 RESID 553 (T): N 113.449 113.449 113.374 0.075 RESID 553 (T): HA 3.910 3.910 4.217 -0.307 RESID 553 (T): C 177.036 177.036 176.418 0.618 RESID 553 (T): CA 66.065 66.065 65.751 0.314 RESID 553 (T): CB 68.436 68.436 68.408 0.028 RESID 553 (T): H 8.244 8.244 8.273 -0.029 RESID 554 (T): N 120.799 120.799 118.077 2.722 RESID 554 (T): HA 3.828 3.828 4.306 -0.478 RESID 554 (T): C 176.156 176.156 175.965 0.191 RESID 554 (T): CA 66.779 66.779 65.474 1.305 RESID 554 (T): CB 67.976 67.976 68.935 -0.959 RESID 554 (T): H 7.862 7.862 8.011 -0.149 RESID 555 (V): N 122.618 122.618 122.485 0.133 RESID 555 (V): HA 3.366 3.366 3.831 -0.465 RESID 555 (V): C 177.296 177.296 177.233 0.063 RESID 555 (V): CA 68.041 68.041 66.195 1.846 RESID 555 (V): CB 31.715 31.715 31.285 0.430 RESID 555 (V): H 7.970 7.970 8.561 -0.591 RESID 556 (R): N 118.700 118.700 118.737 -0.037 RESID 556 (R): HA 4.420 4.420 4.126 0.294 RESID 556 (R): C 180.076 180.076 178.440 1.636 RESID 556 (R): CA 58.628 58.628 58.608 0.020 RESID 556 (R): CB 29.147 29.147 29.946 -0.799 RESID 556 (R): H 8.342 8.342 7.657 0.685 RESID 557 (K): N 120.947 120.947 118.676 2.271 RESID 557 (K): HA 3.913 3.913 4.182 -0.269 RESID 557 (K): C 178.774 178.774 178.534 0.240 RESID 557 (K): CA 59.270 59.270 58.527 0.743 RESID 557 (K): CB 32.075 32.075 32.552 -0.477 RESID 557 (K): H 7.670 7.670 7.647 0.023 RESID 558 (L): N 120.582 120.582 121.187 -0.605 RESID 558 (L): HA 3.704 3.704 4.264 -0.560 RESID 558 (L): C 178.702 178.702 178.904 -0.202 RESID 558 (L): CA 58.682 58.682 57.764 0.918 RESID 558 (L): CB 42.744 42.744 42.114 0.630 RESID 558 (L): H 8.166 8.166 7.688 0.478 RESID 559 (Q): N 115.514 115.514 117.735 -2.221 RESID 559 (Q): HA 3.869 3.869 3.854 0.015 RESID 559 (Q): C 179.502 179.502 178.512 0.990 RESID 559 (Q): CA 59.568 59.568 59.232 0.336 RESID 559 (Q): CB 28.527 28.527 28.272 0.255 RESID 559 (Q): H 8.441 8.441 8.234 0.207 RESID 560 (S): N 115.703 115.703 115.132 0.571 RESID 560 (S): HA 4.310 4.310 4.195 0.115 RESID 560 (S): C 176.997 176.997 176.135 0.862 RESID 560 (S): CA 61.535 61.535 61.457 0.078 RESID 560 (S): CB 62.810 62.810 62.864 -0.054 RESID 560 (S): H 7.883 7.883 7.916 -0.033 RESID 561 (Y): N 121.470 121.470 119.142 2.328 RESID 561 (Y): HA 4.667 4.667 4.301 0.366 RESID 561 (Y): C 178.019 178.019 176.315 1.704 RESID 561 (Y): CA 57.854 57.854 60.849 -2.995 RESID 561 (Y): CB 36.842 36.842 38.578 -1.736 RESID 561 (Y): H 7.856 7.856 8.005 -0.149 RESID 562 (L): N 117.382 117.382 116.094 1.288 RESID 562 (L): HA 4.233 4.233 4.501 -0.268 RESID 562 (L): C 178.086 178.086 176.385 1.701 RESID 562 (L): CA 55.989 55.989 54.674 1.315 RESID 562 (L): CB 41.606 41.606 43.569 -1.963 RESID 562 (L): H 7.618 7.618 7.565 0.053 RESID 563 (E): N 119.602 119.602 117.266 2.336 RESID 563 (E): HA 4.313 4.313 3.978 0.335 RESID 563 (E): C 177.407 177.407 176.019 1.388 RESID 563 (E): CA 57.577 57.577 56.966 0.611 RESID 563 (E): CB 30.072 30.072 28.808 1.264 RESID 563 (E): H 7.724 7.724 8.275 -0.551 RESID 564 (T): N 112.400 112.400 115.079 -2.679 RESID 564 (T): HA 4.416 4.416 4.183 0.233 RESID 564 (T): C 174.998 174.998 174.968 0.030 RESID 564 (T): CA 62.021 62.021 64.002 -1.981 RESID 564 (T): CB 69.690 69.690 69.820 -0.130 RESID 564 (T): H 8.019 8.019 7.602 0.417 RESID 565 (S): N 117.680 117.680 122.099 -4.419 RESID 565 (S): HA 4.463 4.463 4.249 0.214 RESID 565 (S): C 175.109 175.109 174.937 0.172 RESID 565 (S): CA 58.814 58.814 59.979 -1.165 RESID 565 (S): CB 63.945 63.945 62.111 1.834 RESID 565 (S): H 8.136 8.136 8.493 -0.357 RESID 566 (G): N 111.023 111.023 108.854 2.169 RESID 566 (G): C 174.384 174.384 174.072 0.312 RESID 566 (G): CA 45.575 45.575 44.919 0.656 RESID 566 (G): H 8.510 8.510 8.419 0.091 RESID 567 (T): N 113.077 113.077 112.288 0.789 RESID 567 (T): HA 4.405 4.405 4.278 0.127 RESID 567 (T): C 173.995 173.995 175.328 -1.333 RESID 567 (T): CA 61.713 61.713 62.424 -0.711 RESID 567 (T): CB 70.013 70.013 69.239 0.774 RESID 567 (T): H 8.061 8.061 7.667 0.394 N HA C CA CB H RESID 502 (A): -2.416 0.140 1.479 0.017 0.230 0.095 RESID 503 (Y): 0.023 0.290 -0.717 -0.852 0.618 -0.390 RESID 504 (L): 1.497 0.203 0.032 0.036 -0.761 0.079 RESID 505 (D): -0.562 0.119 1.645 -0.276 -0.821 0.315 RESID 506 (E): 3.017 -0.005 1.112 0.951 0.437 -0.202 RESID 507 (L): 2.324 -0.195 0.395 0.583 0.228 0.697 RESID 508 (V): -0.029 -0.030 0.772 -0.180 0.727 0.314 RESID 509 (E): 0.869 0.387 -0.672 -1.076 -0.704 -0.275 RESID 510 (L): 1.513 0.207 -0.454 -0.574 -0.096 0.485 RESID 511 (H): 1.075 -0.330 -1.221 1.691 1.534 0.237 RESID 512 (R): -0.815 -0.029 0.955 0.260 0.383 -0.811 RESID 513 (R): -2.339 -0.040 0.976 -0.309 0.668 -0.224 RESID 514 (L): -0.881 0.076 1.056 0.018 -0.057 0.386 RESID 515 (M): -0.338 0.298 0.610 -0.480 -1.177 -0.172 RESID 516 (T): -1.748 0.212 -1.439 -1.257 0.547 0.125 RESID 517 (L): -0.539 0.101 0.830 0.154 0.414 -0.830 RESID 518 (R): -2.643 0.329 0.107 -1.417 1.477 0.749 RESID 519 (E): 0.399 0.119 -0.416 0.813 1.083 -1.095 RESID 520 (R): 2.617 -0.074 0.267 1.468 0.413 0.353 RESID 521 (H): -1.936 0.044 0.302 0.700 -0.959 0.873 RESID 522 (I): 0.559 0.008 0.120 1.030 0.520 -1.266 RESID 523 (L): -0.485 0.019 -0.903 -0.216 0.417 0.300 RESID 524 (Q): -0.277 -0.283 -0.857 -0.834 0.699 0.495 RESID 525 (Q): -1.690 -0.028 0.942 0.673 0.589 -0.295 RESID 526 (I): -0.164 0.106 -1.149 0.894 -0.106 0.362 RESID 527 (V): -0.291 -0.253 -0.762 -0.502 -0.448 0.405 RESID 528 (N): 1.944 -0.155 0.288 0.166 -0.535 0.446 RESID 529 (L): -0.799 -0.017 0.708 0.259 1.078 -0.161 RESID 530 (I): -0.423 -0.330 2.534 -2.220 -2.685 0.585 RESID 531 (E): 3.518 0.119 -0.180 0.142 -1.279 0.662 RESID 532 (E): -1.013 -0.130 -0.547 0.390 0.089 -0.747 RESID 533 (T): -5.805 0.232 0.594 -1.508 1.930 -0.622 RESID 534 (G): -0.896 ----- -0.615 0.541 ----- -0.659 RESID 535 (H): -1.786 0.308 -0.998 -1.853 0.131 0.139 RESID 536 (F): -0.628 0.211 -0.802 -0.492 0.204 -0.580 RESID 537 (H): -0.190 -0.311 -1.754 0.620 1.770 0.819 RESID 538 (I): -1.936 0.666 0.498 -1.606 0.380 -0.170 RESID 539 (T): -0.534 0.092 0.174 -0.425 -1.185 0.821 RESID 540 (N): -5.319 0.106 2.443 0.614 0.134 -0.265 RESID 541 (T): -13.149 -0.054 2.631 -0.358 2.438 -0.246 RESID 542 (T): 0.942 0.656 -1.861 -0.536 1.947 0.208 RESID 543 (F): 0.401 -0.044 -0.531 0.643 0.659 0.863 RESID 544 (D): 0.686 1.263 1.731 0.284 -0.328 0.488 RESID 545 (F): -2.102 -0.066 -1.896 0.018 -0.190 0.844 RESID 546 (D): -0.998 0.071 2.060 -1.066 0.177 0.383 RESID 547 (L): 3.611 -0.349 0.060 1.536 1.523 -0.099 RESID 548 (C): -3.172 -0.381 -0.748 2.039 0.895 0.729 RESID 549 (S): -1.189 0.110 -0.848 0.383 1.544 0.181 RESID 550 (L): -3.980 0.005 0.659 -1.105 0.681 -0.468 RESID 551 (D): 0.190 -0.115 -0.699 0.044 -0.742 0.594 RESID 552 (K): -2.576 0.130 0.310 -0.047 0.729 -0.331 RESID 553 (T): 0.075 -0.307 0.618 0.314 0.028 -0.029 RESID 554 (T): 2.722 -0.478 0.191 1.305 -0.959 -0.149 RESID 555 (V): 0.133 -0.465 0.063 1.846 0.430 -0.591 RESID 556 (R): -0.037 0.294 1.636 0.020 -0.799 0.685 RESID 557 (K): 2.271 -0.269 0.240 0.743 -0.477 0.023 RESID 558 (L): -0.605 -0.560 -0.202 0.918 0.630 0.478 RESID 559 (Q): -2.221 0.015 0.990 0.336 0.255 0.207 RESID 560 (S): 0.571 0.115 0.862 0.078 -0.054 -0.033 RESID 561 (Y): 2.328 0.366 1.704 -2.995 -1.736 -0.149 RESID 562 (L): 1.288 -0.268 1.701 1.315 -1.963 0.053 RESID 563 (E): 2.336 0.335 1.388 0.611 1.264 -0.551 RESID 564 (T): -2.679 0.233 0.030 -1.981 -0.130 0.417 RESID 565 (S): -4.419 0.214 0.172 -1.165 1.834 -0.357 RESID 566 (G): 2.169 ----- 0.312 0.656 ----- 0.091 RESID 567 (T): 0.789 0.127 -1.333 -0.711 0.774 0.394 DATA CS_STAT_INFO N RMS: 2.601 ppm Count: 67 Average Difference: 0.443 +/- 2.583 ppm DATA CS_STAT_INFO HA RMS: 0.299 ppm Count: 69 Average Difference: -0.051 +/- 0.296 ppm DATA CS_STAT_INFO C RMS: 1.084 ppm Count: 67 Average Difference: -0.204 +/- 1.072 ppm DATA CS_STAT_INFO CA RMS: 1.035 ppm Count: 67 Average Difference: -0.022 +/- 1.043 ppm DATA CS_STAT_INFO CB RMS: 0.998 ppm Count: 65 Average Difference: -0.220 +/- 0.981 ppm DATA CS_STAT_INFO HN RMS: 0.507 ppm Count: 67 Average Difference: -0.074 +/- 0.505 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 120.588 4.827 RESID 501 (K): HA 4.007 4.007 4.250 -0.243 RESID 501 (K): C 177.113 177.113 177.786 -0.673 RESID 501 (K): CA 59.115 59.115 57.147 1.968 RESID 501 (K): CB 32.793 32.793 32.508 0.285 RESID 501 (K): H 8.677 8.677 8.275 0.402 RESID 502 (A): N 120.718 120.718 122.383 -1.665 RESID 502 (A): HA 4.240 4.240 4.602 -0.362 RESID 502 (A): C 180.345 180.345 179.126 1.219 RESID 502 (A): CA 54.738 54.738 54.234 0.503 RESID 502 (A): CB 18.172 18.172 18.466 -0.294 RESID 502 (A): H 8.382 8.382 8.058 0.324 RESID 503 (Y): N 120.200 120.200 120.211 -0.011 RESID 503 (Y): HA 4.543 4.543 4.066 0.477 RESID 503 (Y): C 177.235 177.235 177.689 -0.454 RESID 503 (Y): CA 60.020 60.020 61.936 -1.916 RESID 503 (Y): CB 38.707 38.707 38.232 0.475 RESID 503 (Y): H 7.817 7.817 7.797 0.020 RESID 504 (L): N 120.133 120.133 117.891 2.242 RESID 504 (L): HA 3.857 3.857 3.759 0.098 RESID 504 (L): C 178.616 178.616 178.976 -0.360 RESID 504 (L): CA 58.200 58.200 58.501 -0.300 RESID 504 (L): CB 41.066 41.066 41.238 -0.172 RESID 504 (L): H 8.175 8.175 8.373 -0.199 RESID 505 (D): N 117.709 117.709 117.962 -0.253 RESID 505 (D): HA 4.307 4.307 4.216 0.091 RESID 505 (D): C 179.849 179.849 178.873 0.976 RESID 505 (D): CA 57.578 57.578 57.284 0.294 RESID 505 (D): CB 39.811 39.811 39.741 0.070 RESID 505 (D): H 8.308 8.308 7.930 0.378 RESID 506 (E): N 121.244 121.244 118.587 2.657 RESID 506 (E): HA 4.038 4.038 4.102 -0.064 RESID 506 (E): C 179.957 179.957 178.785 1.172 RESID 506 (E): CA 59.786 59.786 58.432 1.354 RESID 506 (E): CB 29.644 29.644 29.171 0.473 RESID 506 (E): H 7.657 7.657 7.897 -0.240 RESID 507 (L): N 121.550 121.550 119.623 1.927 RESID 507 (L): HA 3.860 3.860 4.102 -0.242 RESID 507 (L): C 178.973 178.973 178.683 0.290 RESID 507 (L): CA 57.925 57.925 57.294 0.631 RESID 507 (L): CB 41.882 41.882 41.673 0.209 RESID 507 (L): H 8.255 8.255 8.046 0.209 RESID 508 (V): N 121.174 121.174 120.708 0.466 RESID 508 (V): HA 3.522 3.522 3.533 -0.011 RESID 508 (V): C 178.831 178.831 178.078 0.753 RESID 508 (V): CA 67.098 67.098 67.389 -0.291 RESID 508 (V): CB 31.988 31.988 30.786 1.202 RESID 508 (V): H 8.679 8.679 8.496 0.183 RESID 509 (E): N 120.516 120.516 119.845 0.671 RESID 509 (E): HA 4.286 4.286 3.962 0.324 RESID 509 (E): C 178.354 178.354 179.010 -0.656 RESID 509 (E): CA 58.837 58.837 59.958 -1.121 RESID 509 (E): CB 28.859 28.859 29.523 -0.664 RESID 509 (E): H 7.534 7.534 7.845 -0.311 RESID 510 (L): N 121.442 121.442 119.732 1.710 RESID 510 (L): HA 4.141 4.141 3.931 0.210 RESID 510 (L): C 177.961 177.961 178.867 -0.906 RESID 510 (L): CA 57.722 57.722 58.492 -0.770 RESID 510 (L): CB 41.776 41.776 41.702 0.074 RESID 510 (L): H 8.018 8.018 7.495 0.523 RESID 511 (H): N 119.858 119.858 118.423 1.435 RESID 511 (H): HA 3.708 3.708 4.051 -0.343 RESID 511 (H): C 176.325 176.325 177.212 -0.887 RESID 511 (H): CA 62.252 62.252 60.410 1.842 RESID 511 (H): CB 31.459 31.459 29.755 1.704 RESID 511 (H): H 9.028 9.028 8.799 0.229 RESID 512 (R): N 117.523 117.523 119.423 -1.900 RESID 512 (R): HA 3.859 3.859 3.816 0.043 RESID 512 (R): C 179.801 179.801 178.681 1.120 RESID 512 (R): CA 59.584 59.584 59.319 0.265 RESID 512 (R): CB 30.154 30.154 29.943 0.211 RESID 512 (R): H 7.942 7.942 8.703 -0.761 RESID 513 (R): N 117.870 117.870 119.798 -1.928 RESID 513 (R): HA 4.041 4.041 4.023 0.018 RESID 513 (R): C 179.852 179.852 178.904 0.948 RESID 513 (R): CA 58.766 58.766 59.301 -0.535 RESID 513 (R): CB 30.582 30.582 29.952 0.630 RESID 513 (R): H 7.845 7.845 8.317 -0.472 RESID 514 (L): N 119.343 119.343 119.659 -0.316 RESID 514 (L): HA 4.031 4.031 3.958 0.073 RESID 514 (L): C 178.922 178.922 178.035 0.887 RESID 514 (L): CA 57.671 57.671 57.736 -0.065 RESID 514 (L): CB 41.926 41.926 42.008 -0.082 RESID 514 (L): H 8.753 8.753 8.331 0.422 RESID 515 (M): N 115.167 115.167 116.004 -0.837 RESID 515 (M): HA 4.397 4.397 4.011 0.386 RESID 515 (M): C 177.921 177.921 177.174 0.747 RESID 515 (M): CA 56.895 56.895 57.912 -1.017 RESID 515 (M): CB 31.659 31.659 33.348 -1.689 RESID 515 (M): H 7.810 7.810 8.174 -0.364 RESID 516 (T): N 106.551 106.551 107.815 -1.264 RESID 516 (T): HA 4.441 4.441 4.273 0.168 RESID 516 (T): C 174.390 174.390 175.604 -1.214 RESID 516 (T): CA 61.133 61.133 62.013 -0.880 RESID 516 (T): CB 69.787 69.787 69.592 0.195 RESID 516 (T): H 7.269 7.269 7.384 -0.115 RESID 517 (L): N 123.805 123.805 123.435 0.370 RESID 517 (L): HA 4.283 4.283 4.170 0.113 RESID 517 (L): C 177.241 177.241 175.786 1.455 RESID 517 (L): CA 56.137 56.137 56.620 -0.483 RESID 517 (L): CB 42.974 42.974 42.627 0.347 RESID 517 (L): H 7.036 7.036 7.597 -0.561 RESID 518 (R): N 122.669 122.669 127.120 -4.451 RESID 518 (R): HA 4.598 4.598 4.524 0.074 RESID 518 (R): C 175.915 175.915 175.067 0.848 RESID 518 (R): CA 54.831 54.831 55.953 -1.122 RESID 518 (R): CB 32.442 32.442 30.581 1.861 RESID 518 (R): H 9.040 9.040 8.262 0.778 RESID 519 (E): N 121.385 121.385 121.999 -0.614 RESID 519 (E): HA 4.295 4.295 4.580 -0.284 RESID 519 (E): C 177.016 177.016 177.075 -0.059 RESID 519 (E): CA 57.380 57.380 55.935 1.445 RESID 519 (E): CB 30.017 30.017 30.002 0.015 RESID 519 (E): H 7.172 7.172 8.352 -1.180 RESID 520 (R): N 128.171 128.171 125.250 2.921 RESID 520 (R): HA 3.811 3.811 3.907 -0.096 RESID 520 (R): C 177.930 177.930 177.928 0.002 RESID 520 (R): CA 60.867 60.867 59.416 1.451 RESID 520 (R): CB 30.187 30.187 29.989 0.198 RESID 520 (R): H 8.918 8.918 8.824 0.094 RESID 521 (H): N 116.808 116.808 117.571 -0.763 RESID 521 (H): HA 4.402 4.402 4.317 0.085 RESID 521 (H): C 177.637 177.637 177.077 0.560 RESID 521 (H): CA 59.645 59.645 59.054 0.591 RESID 521 (H): CB 28.425 28.425 29.534 -1.109 RESID 521 (H): H 9.073 9.073 8.142 0.931 RESID 522 (I): N 119.592 119.592 119.085 0.507 RESID 522 (I): HA 3.896 3.896 3.779 0.117 RESID 522 (I): C 177.866 177.866 177.824 0.042 RESID 522 (I): CA 63.397 63.397 62.292 1.105 RESID 522 (I): CB 37.650 37.650 37.141 0.509 RESID 522 (I): H 7.088 7.088 8.360 -1.272 RESID 523 (L): N 119.719 119.719 119.511 0.208 RESID 523 (L): HA 3.819 3.819 3.847 -0.028 RESID 523 (L): C 178.379 178.379 179.270 -0.891 RESID 523 (L): CA 58.386 58.386 58.132 0.254 RESID 523 (L): CB 41.318 41.318 40.716 0.602 RESID 523 (L): H 7.905 7.905 7.810 0.095 RESID 524 (Q): N 116.700 116.700 117.574 -0.874 RESID 524 (Q): HA 3.552 3.552 3.977 -0.425 RESID 524 (Q): C 177.441 177.441 178.018 -0.577 RESID 524 (Q): CA 58.259 58.259 58.455 -0.196 RESID 524 (Q): CB 29.097 29.097 28.242 0.855 RESID 524 (Q): H 8.265 8.265 7.662 0.603 RESID 525 (Q): N 117.608 117.608 119.071 -1.463 RESID 525 (Q): HA 3.777 3.777 3.693 0.084 RESID 525 (Q): C 179.278 179.278 178.356 0.922 RESID 525 (Q): CA 58.986 58.986 58.181 0.805 RESID 525 (Q): CB 28.545 28.545 27.643 0.902 RESID 525 (Q): H 7.300 7.300 7.813 -0.513 RESID 526 (I): N 119.883 119.883 120.126 -0.243 RESID 526 (I): HA 3.434 3.434 3.454 -0.020 RESID 526 (I): C 176.638 176.638 177.792 -1.154 RESID 526 (I): CA 66.116 66.116 64.317 1.799 RESID 526 (I): CB 37.581 37.581 37.344 0.237 RESID 526 (I): H 8.039 8.039 7.485 0.554 RESID 527 (V): N 119.535 119.535 119.665 -0.130 RESID 527 (V): HA 2.791 2.791 2.951 -0.160 RESID 527 (V): C 176.957 176.957 177.469 -0.512 RESID 527 (V): CA 66.371 66.371 66.875 -0.504 RESID 527 (V): CB 30.623 30.623 30.919 -0.296 RESID 527 (V): H 8.052 8.052 7.228 0.824 RESID 528 (N): N 117.957 117.957 115.500 2.457 RESID 528 (N): HA 4.138 4.138 4.303 -0.165 RESID 528 (N): C 178.148 178.148 177.672 0.476 RESID 528 (N): CA 55.696 55.696 55.606 0.090 RESID 528 (N): CB 37.192 37.192 37.879 -0.687 RESID 528 (N): H 8.172 8.172 7.637 0.535 RESID 529 (L): N 120.654 120.654 121.374 -0.720 RESID 529 (L): HA 4.166 4.166 4.158 0.008 RESID 529 (L): C 178.908 178.908 178.291 0.617 RESID 529 (L): CA 57.870 57.870 57.702 0.168 RESID 529 (L): CB 42.512 42.512 41.408 1.104 RESID 529 (L): H 7.666 7.666 7.761 -0.095 RESID 530 (I): N 117.213 117.213 116.669 0.544 RESID 530 (I): HA 3.677 3.677 3.961 -0.284 RESID 530 (I): C 180.762 180.762 177.989 2.773 RESID 530 (I): CA 61.592 61.592 64.052 -2.460 RESID 530 (I): CB 34.726 34.726 37.584 -2.858 RESID 530 (I): H 8.543 8.543 7.933 0.610 RESID 531 (E): N 124.050 124.050 120.259 3.791 RESID 531 (E): HA 3.940 3.940 4.060 -0.120 RESID 531 (E): C 178.698 178.698 179.565 -0.867 RESID 531 (E): CA 59.763 59.763 59.620 0.143 RESID 531 (E): CB 27.691 27.691 28.657 -0.966 RESID 531 (E): H 9.276 9.276 8.562 0.714 RESID 532 (E): N 116.396 116.396 117.181 -0.785 RESID 532 (E): HA 3.995 3.995 4.176 -0.181 RESID 532 (E): C 178.030 178.030 178.520 -0.490 RESID 532 (E): CA 58.903 58.903 58.688 0.215 RESID 532 (E): CB 29.666 29.666 29.344 0.322 RESID 532 (E): H 7.003 7.003 7.762 -0.759 RESID 533 (T): N 107.227 107.227 112.387 -5.160 RESID 533 (T): HA 4.328 4.328 4.222 0.106 RESID 533 (T): C 176.559 176.559 175.338 1.221 RESID 533 (T): CA 63.112 63.112 63.770 -0.658 RESID 533 (T): CB 71.513 71.513 69.709 1.804 RESID 533 (T): H 7.611 7.611 7.422 0.189 RESID 534 (G): N 106.448 106.448 110.782 -4.334 RESID 534 (G): C 174.199 174.199 172.740 1.459 RESID 534 (G): CA 45.527 45.527 45.088 0.439 RESID 534 (G): H 7.618 7.618 8.500 -0.882 RESID 535 (H): N 121.292 121.292 119.173 2.119 RESID 535 (H): HA 4.909 4.909 4.401 0.508 RESID 535 (H): C 172.641 172.641 172.969 -0.328 RESID 535 (H): CA 53.806 53.806 55.452 -1.646 RESID 535 (H): CB 27.013 27.013 30.002 -2.989 RESID 535 (H): H 8.430 8.430 8.166 0.264 RESID 536 (F): N 115.908 115.908 115.267 0.641 RESID 536 (F): HA 5.282 5.282 4.627 0.655 RESID 536 (F): C 173.438 173.438 173.583 -0.145 RESID 536 (F): CA 55.736 55.736 56.568 -0.832 RESID 536 (F): CB 42.099 42.099 40.782 1.317 RESID 536 (F): H 7.173 7.173 7.055 0.118 RESID 537 (H): N 117.767 117.767 119.854 -2.087 RESID 537 (H): HA 4.667 4.667 4.987 -0.320 RESID 537 (H): C 172.182 172.182 174.648 -2.466 RESID 537 (H): CA 55.264 55.264 55.077 0.187 RESID 537 (H): CB 32.118 32.118 30.526 1.592 RESID 537 (H): H 9.185 9.185 8.375 0.810 RESID 538 (I): N 123.861 123.861 125.428 -1.567 RESID 538 (I): HA 4.986 4.986 4.504 0.482 RESID 538 (I): C 176.686 176.686 176.137 0.549 RESID 538 (I): CA 60.271 60.271 61.649 -1.378 RESID 538 (I): CB 39.400 39.400 39.128 0.272 RESID 538 (I): H 8.649 8.649 8.925 -0.276 RESID 539 (T): N 119.438 119.438 121.301 -1.863 RESID 539 (T): HA 4.726 4.726 4.698 0.028 RESID 539 (T): C 173.788 173.788 174.125 -0.337 RESID 539 (T): CA 60.256 60.256 60.763 -0.507 RESID 539 (T): CB 70.391 70.391 71.384 -0.993 RESID 539 (T): H 9.118 9.118 8.331 0.787 RESID 540 (N): N 114.191 114.191 119.268 -5.077 RESID 540 (N): HA 4.542 4.542 4.437 0.105 RESID 540 (N): C 176.815 176.815 174.563 2.252 RESID 540 (N): CA 56.202 56.202 55.535 0.667 RESID 540 (N): CB 38.371 38.371 37.860 0.511 RESID 540 (N): H 8.569 8.569 8.941 -0.372 RESID 541 (T): N 102.711 102.711 114.443 -11.732 RESID 541 (T): HA 4.688 4.688 4.776 -0.088 RESID 541 (T): C 175.793 175.793 173.267 2.526 RESID 541 (T): CA 61.897 61.897 61.884 0.013 RESID 541 (T): CB 71.614 71.614 69.398 2.216 RESID 541 (T): H 7.913 7.913 8.316 -0.403 RESID 542 (T): N 115.756 115.756 115.808 -0.052 RESID 542 (T): HA 5.196 5.196 4.556 0.640 RESID 542 (T): C 170.174 170.174 172.210 -2.036 RESID 542 (T): CA 61.241 61.241 62.124 -0.883 RESID 542 (T): CB 72.559 72.559 70.422 2.137 RESID 542 (T): H 8.164 8.164 8.080 0.084 RESID 543 (F): N 122.724 122.724 122.582 0.142 RESID 543 (F): HA 4.754 4.754 4.850 -0.096 RESID 543 (F): C 173.268 173.268 173.499 -0.231 RESID 543 (F): CA 57.809 57.809 57.408 0.400 RESID 543 (F): CB 41.077 41.077 40.875 0.202 RESID 543 (F): H 9.363 9.363 8.416 0.947 RESID 544 (D): N 128.063 128.063 128.136 -0.073 RESID 544 (D): HA 6.057 6.057 4.844 1.213 RESID 544 (D): C 175.674 175.674 174.031 1.643 RESID 544 (D): CA 52.913 52.913 52.624 0.289 RESID 544 (D): CB 42.879 42.879 43.511 -0.632 RESID 544 (D): H 8.751 8.751 8.224 0.527 RESID 545 (F): N 114.137 114.137 117.889 -3.752 RESID 545 (F): HA 4.925 4.925 4.732 0.193 RESID 545 (F): C 171.897 171.897 173.360 -1.463 RESID 545 (F): CA 56.380 56.380 56.320 0.060 RESID 545 (F): CB 41.371 41.371 41.190 0.181 RESID 545 (F): H 8.662 8.662 7.864 0.798 RESID 546 (D): N 121.001 121.001 121.942 -0.941 RESID 546 (D): HA 5.019 5.019 4.832 0.187 RESID 546 (D): C 178.950 178.950 176.959 1.991 RESID 546 (D): CA 52.045 52.045 52.861 -0.816 RESID 546 (D): CB 43.129 43.129 42.536 0.593 RESID 546 (D): H 9.219 9.219 8.666 0.553 RESID 547 (L): N 126.156 126.156 122.381 3.775 RESID 547 (L): HA 4.104 4.104 4.375 -0.271 RESID 547 (L): C 178.679 178.679 178.351 0.328 RESID 547 (L): CA 58.272 58.272 56.684 1.588 RESID 547 (L): CB 43.101 43.101 41.517 1.584 RESID 547 (L): H 8.623 8.623 8.637 -0.014 RESID 548 (C): N 113.743 113.743 117.103 -3.360 RESID 548 (C): HA 4.021 4.021 4.475 -0.454 RESID 548 (C): C 174.884 174.884 175.732 -0.848 RESID 548 (C): CA 61.823 61.823 59.408 2.415 RESID 548 (C): CB 27.228 27.228 27.096 0.132 RESID 548 (C): H 8.820 8.820 7.969 0.851 RESID 549 (S): N 113.613 113.613 115.343 -1.730 RESID 549 (S): HA 4.456 4.456 4.325 0.131 RESID 549 (S): C 173.519 173.519 174.273 -0.754 RESID 549 (S): CA 58.515 58.515 58.329 0.186 RESID 549 (S): CB 64.459 64.459 62.764 1.695 RESID 549 (S): H 7.720 7.720 7.513 0.207 RESID 550 (L): N 118.126 118.126 121.930 -3.804 RESID 550 (L): HA 4.471 4.471 4.459 0.012 RESID 550 (L): C 176.903 176.903 176.002 0.901 RESID 550 (L): CA 53.498 53.498 54.440 -0.942 RESID 550 (L): CB 43.619 43.619 43.063 0.556 RESID 550 (L): H 6.779 6.779 7.377 -0.598 RESID 551 (D): N 121.893 121.893 119.402 2.491 RESID 551 (D): HA 4.665 4.665 4.914 -0.249 RESID 551 (D): C 176.382 176.382 177.015 -0.633 RESID 551 (D): CA 53.535 53.535 52.745 0.790 RESID 551 (D): CB 42.051 42.051 43.436 -1.385 RESID 551 (D): H 9.082 9.082 8.414 0.668 RESID 552 (K): N 121.414 121.414 122.726 -1.312 RESID 552 (K): HA 4.149 4.149 4.061 0.088 RESID 552 (K): C 179.021 179.021 178.335 0.686 RESID 552 (K): CA 60.233 60.233 60.257 -0.023 RESID 552 (K): CB 32.495 32.495 31.730 0.765 RESID 552 (K): H 8.601 8.601 8.899 -0.298 RESID 553 (T): N 113.449 113.449 112.483 0.966 RESID 553 (T): HA 3.910 3.910 4.216 -0.306 RESID 553 (T): C 177.036 177.036 176.703 0.333 RESID 553 (T): CA 66.065 66.065 65.837 0.228 RESID 553 (T): CB 68.436 68.436 68.283 0.153 RESID 553 (T): H 8.244 8.244 8.227 0.017 RESID 554 (T): N 120.799 120.799 118.853 1.946 RESID 554 (T): HA 3.828 3.828 4.258 -0.430 RESID 554 (T): C 176.156 176.156 175.960 0.196 RESID 554 (T): CA 66.779 66.779 65.882 0.897 RESID 554 (T): CB 67.976 67.976 68.531 -0.555 RESID 554 (T): H 7.862 7.862 8.161 -0.299 RESID 555 (V): N 122.618 122.618 122.306 0.312 RESID 555 (V): HA 3.366 3.366 3.759 -0.393 RESID 555 (V): C 177.296 177.296 177.401 -0.105 RESID 555 (V): CA 68.041 68.041 66.426 1.615 RESID 555 (V): CB 31.715 31.715 31.176 0.539 RESID 555 (V): H 7.970 7.970 8.777 -0.807 RESID 556 (R): N 118.700 118.700 119.481 -0.781 RESID 556 (R): HA 4.420 4.420 4.141 0.279 RESID 556 (R): C 180.076 180.076 178.765 1.311 RESID 556 (R): CA 58.628 58.628 59.051 -0.423 RESID 556 (R): CB 29.147 29.147 29.872 -0.725 RESID 556 (R): H 8.342 8.342 7.689 0.653 RESID 557 (K): N 120.947 120.947 119.501 1.446 RESID 557 (K): HA 3.913 3.913 4.079 -0.166 RESID 557 (K): C 178.774 178.774 178.954 -0.180 RESID 557 (K): CA 59.270 59.270 58.802 0.468 RESID 557 (K): CB 32.075 32.075 32.402 -0.327 RESID 557 (K): H 7.670 7.670 7.526 0.144 RESID 558 (L): N 120.582 120.582 121.097 -0.515 RESID 558 (L): HA 3.704 3.704 4.236 -0.532 RESID 558 (L): C 178.702 178.702 178.578 0.124 RESID 558 (L): CA 58.682 58.682 57.982 0.700 RESID 558 (L): CB 42.744 42.744 42.153 0.591 RESID 558 (L): H 8.166 8.166 7.754 0.412 RESID 559 (Q): N 115.514 115.514 116.737 -1.223 RESID 559 (Q): HA 3.869 3.869 3.895 -0.026 RESID 559 (Q): C 179.502 179.502 177.969 1.533 RESID 559 (Q): CA 59.568 59.568 58.735 0.833 RESID 559 (Q): CB 28.527 28.527 28.443 0.084 RESID 559 (Q): H 8.441 8.441 8.341 0.100 RESID 560 (S): N 115.703 115.703 114.087 1.616 RESID 560 (S): HA 4.310 4.310 4.174 0.136 RESID 560 (S): C 176.997 176.997 176.757 0.240 RESID 560 (S): CA 61.535 61.535 61.179 0.356 RESID 560 (S): CB 62.810 62.810 62.945 -0.135 RESID 560 (S): H 7.883 7.883 7.538 0.345 RESID 561 (Y): N 121.470 121.470 121.658 -0.188 RESID 561 (Y): HA 4.667 4.667 4.167 0.500 RESID 561 (Y): C 178.019 178.019 178.193 -0.174 RESID 561 (Y): CA 57.854 57.854 61.037 -3.183 RESID 561 (Y): CB 36.842 36.842 38.176 -1.335 RESID 561 (Y): H 7.856 7.856 7.522 0.334 RESID 562 (L): N 117.382 117.382 115.897 1.485 RESID 562 (L): HA 4.233 4.233 4.116 0.117 RESID 562 (L): C 178.086 178.086 177.398 0.688 RESID 562 (L): CA 55.989 55.989 56.547 -0.558 RESID 562 (L): CB 41.606 41.606 41.997 -0.391 RESID 562 (L): H 7.618 7.618 7.407 0.211 RESID 563 (E): N 119.602 119.602 118.172 1.430 RESID 563 (E): HA 4.313 4.313 4.513 -0.200 RESID 563 (E): C 177.407 177.407 175.648 1.759 RESID 563 (E): CA 57.577 57.577 55.439 2.138 RESID 563 (E): CB 30.072 30.072 30.046 0.026 RESID 563 (E): H 7.724 7.724 7.985 -0.261 RESID 564 (T): N 112.400 112.400 115.191 -2.791 RESID 564 (T): HA 4.416 4.416 4.367 0.049 RESID 564 (T): C 174.998 174.998 175.001 -0.003 RESID 564 (T): CA 62.021 62.021 61.537 0.484 RESID 564 (T): CB 69.690 69.690 69.750 -0.060 RESID 564 (T): H 8.019 8.019 8.166 -0.147 RESID 565 (S): N 117.680 117.680 119.895 -2.215 RESID 565 (S): HA 4.463 4.463 4.277 0.186 RESID 565 (S): C 175.109 175.109 175.225 -0.116 RESID 565 (S): CA 58.814 58.814 58.231 0.583 RESID 565 (S): CB 63.945 63.945 63.414 0.531 RESID 565 (S): H 8.136 8.136 8.290 -0.154 RESID 566 (G): N 111.023 111.023 109.267 1.756 RESID 566 (G): C 174.384 174.384 174.728 -0.344 RESID 566 (G): CA 45.575 45.575 45.038 0.537 RESID 566 (G): H 8.510 8.510 8.875 -0.365 RESID 567 (T): N 113.077 113.077 113.093 -0.016 RESID 567 (T): HA 4.405 4.405 3.856 0.549 RESID 567 (T): C 173.995 173.995 174.745 -0.750 RESID 567 (T): CA 61.713 61.713 64.146 -2.433 RESID 567 (T): CB 70.013 70.013 68.272 1.741 RESID 567 (T): H 8.061 8.061 8.336 -0.275 N HA C CA CB H RESID 502 (A): -1.665 -0.362 1.219 0.503 -0.294 0.324 RESID 503 (Y): -0.011 0.477 -0.454 -1.916 0.475 0.020 RESID 504 (L): 2.242 0.098 -0.360 -0.300 -0.172 -0.199 RESID 505 (D): -0.253 0.091 0.976 0.294 0.070 0.378 RESID 506 (E): 2.657 -0.064 1.172 1.354 0.473 -0.240 RESID 507 (L): 1.927 -0.242 0.290 0.631 0.209 0.209 RESID 508 (V): 0.466 -0.011 0.753 -0.291 1.202 0.183 RESID 509 (E): 0.671 0.324 -0.656 -1.121 -0.664 -0.311 RESID 510 (L): 1.710 0.210 -0.906 -0.770 0.074 0.523 RESID 511 (H): 1.435 -0.343 -0.887 1.842 1.704 0.229 RESID 512 (R): -1.900 0.043 1.120 0.265 0.211 -0.761 RESID 513 (R): -1.928 0.018 0.948 -0.535 0.630 -0.472 RESID 514 (L): -0.316 0.073 0.887 -0.065 -0.082 0.422 RESID 515 (M): -0.837 0.386 0.747 -1.017 -1.689 -0.364 RESID 516 (T): -1.264 0.168 -1.214 -0.880 0.195 -0.115 RESID 517 (L): 0.370 0.113 1.455 -0.483 0.347 -0.561 RESID 518 (R): -4.451 0.074 0.848 -1.122 1.861 0.778 RESID 519 (E): -0.614 -0.284 -0.059 1.445 0.015 -1.180 RESID 520 (R): 2.921 -0.096 0.002 1.451 0.198 0.094 RESID 521 (H): -0.763 0.085 0.560 0.591 -1.109 0.931 RESID 522 (I): 0.507 0.117 0.042 1.105 0.509 -1.272 RESID 523 (L): 0.208 -0.028 -0.891 0.254 0.602 0.095 RESID 524 (Q): -0.874 -0.425 -0.577 -0.196 0.855 0.603 RESID 525 (Q): -1.463 0.084 0.922 0.805 0.902 -0.513 RESID 526 (I): -0.243 -0.020 -1.154 1.799 0.237 0.554 RESID 527 (V): -0.130 -0.160 -0.512 -0.504 -0.296 0.824 RESID 528 (N): 2.457 -0.165 0.476 0.090 -0.687 0.535 RESID 529 (L): -0.720 0.008 0.617 0.168 1.104 -0.095 RESID 530 (I): 0.544 -0.284 2.773 -2.460 -2.858 0.610 RESID 531 (E): 3.791 -0.120 -0.867 0.143 -0.966 0.714 RESID 532 (E): -0.785 -0.181 -0.490 0.215 0.322 -0.759 RESID 533 (T): -5.160 0.106 1.221 -0.658 1.804 0.189 RESID 534 (G): -4.334 ----- 1.459 0.439 ----- -0.882 RESID 535 (H): 2.119 0.508 -0.328 -1.646 -2.989 0.264 RESID 536 (F): 0.641 0.655 -0.145 -0.832 1.317 0.118 RESID 537 (H): -2.087 -0.320 -2.466 0.187 1.592 0.810 RESID 538 (I): -1.567 0.482 0.549 -1.378 0.272 -0.276 RESID 539 (T): -1.863 0.028 -0.337 -0.507 -0.993 0.787 RESID 540 (N): -5.077 0.105 2.252 0.667 0.511 -0.372 RESID 541 (T): -11.732 -0.088 2.526 0.013 2.216 -0.403 RESID 542 (T): -0.052 0.640 -2.036 -0.883 2.137 0.084 RESID 543 (F): 0.142 -0.096 -0.231 0.400 0.202 0.947 RESID 544 (D): -0.073 1.213 1.643 0.289 -0.632 0.527 RESID 545 (F): -3.752 0.193 -1.463 0.060 0.181 0.798 RESID 546 (D): -0.941 0.187 1.991 -0.816 0.593 0.553 RESID 547 (L): 3.775 -0.271 0.328 1.588 1.584 -0.014 RESID 548 (C): -3.360 -0.454 -0.848 2.415 0.132 0.851 RESID 549 (S): -1.730 0.131 -0.754 0.186 1.695 0.207 RESID 550 (L): -3.804 0.012 0.901 -0.942 0.556 -0.598 RESID 551 (D): 2.491 -0.249 -0.633 0.790 -1.385 0.668 RESID 552 (K): -1.312 0.088 0.686 -0.023 0.765 -0.298 RESID 553 (T): 0.966 -0.306 0.333 0.228 0.153 0.017 RESID 554 (T): 1.946 -0.430 0.196 0.897 -0.555 -0.299 RESID 555 (V): 0.312 -0.393 -0.105 1.615 0.539 -0.807 RESID 556 (R): -0.781 0.279 1.311 -0.423 -0.725 0.653 RESID 557 (K): 1.446 -0.166 -0.180 0.468 -0.327 0.144 RESID 558 (L): -0.515 -0.532 0.124 0.700 0.591 0.412 RESID 559 (Q): -1.223 -0.026 1.533 0.833 0.084 0.100 RESID 560 (S): 1.616 0.136 0.240 0.356 -0.135 0.345 RESID 561 (Y): -0.188 0.500 -0.174 -3.183 -1.335 0.334 RESID 562 (L): 1.485 0.117 0.688 -0.558 -0.391 0.211 RESID 563 (E): 1.430 -0.200 1.759 2.138 0.026 -0.261 RESID 564 (T): -2.791 0.049 -0.003 0.484 -0.060 -0.147 RESID 565 (S): -2.215 0.186 -0.116 0.583 0.531 -0.154 RESID 566 (G): 1.756 ----- -0.344 0.537 ----- -0.365 RESID 567 (T): -0.016 0.549 -0.750 -2.433 1.741 -0.275 DATA CS_STAT_INFO N RMS: 2.544 ppm Count: 67 Average Difference: 0.387 +/- 2.534 ppm DATA CS_STAT_INFO HA RMS: 0.317 ppm Count: 69 Average Difference: -0.051 +/- 0.315 ppm DATA CS_STAT_INFO C RMS: 1.056 ppm Count: 67 Average Difference: -0.223 +/- 1.040 ppm DATA CS_STAT_INFO CA RMS: 1.097 ppm Count: 67 Average Difference: -0.072 +/- 1.103 ppm DATA CS_STAT_INFO CB RMS: 1.038 ppm Count: 65 Average Difference: -0.205 +/- 1.026 ppm DATA CS_STAT_INFO HN RMS: 0.527 ppm Count: 67 Average Difference: -0.081 +/- 0.525 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 119.987 5.428 RESID 501 (K): HA 4.007 4.007 4.191 -0.184 RESID 501 (K): C 177.113 177.113 177.548 -0.435 RESID 501 (K): CA 59.115 59.115 57.477 1.637 RESID 501 (K): CB 32.793 32.793 32.314 0.479 RESID 501 (K): H 8.677 8.677 8.492 0.185 RESID 502 (A): N 120.718 120.718 124.282 -3.564 RESID 502 (A): HA 4.240 4.240 4.109 0.131 RESID 502 (A): C 180.345 180.345 178.838 1.507 RESID 502 (A): CA 54.738 54.738 54.599 0.139 RESID 502 (A): CB 18.172 18.172 18.412 -0.240 RESID 502 (A): H 8.382 8.382 7.757 0.625 RESID 503 (Y): N 120.200 120.200 120.130 0.070 RESID 503 (Y): HA 4.543 4.543 4.048 0.495 RESID 503 (Y): C 177.235 177.235 177.688 -0.453 RESID 503 (Y): CA 60.020 60.020 61.857 -1.837 RESID 503 (Y): CB 38.707 38.707 38.464 0.243 RESID 503 (Y): H 7.817 7.817 8.573 -0.756 RESID 504 (L): N 120.133 120.133 118.002 2.131 RESID 504 (L): HA 3.857 3.857 3.715 0.142 RESID 504 (L): C 178.616 178.616 178.964 -0.348 RESID 504 (L): CA 58.200 58.200 58.341 -0.141 RESID 504 (L): CB 41.066 41.066 41.297 -0.231 RESID 504 (L): H 8.175 8.175 8.231 -0.056 RESID 505 (D): N 117.709 117.709 118.271 -0.562 RESID 505 (D): HA 4.307 4.307 4.191 0.116 RESID 505 (D): C 179.849 179.849 178.214 1.635 RESID 505 (D): CA 57.578 57.578 57.753 -0.175 RESID 505 (D): CB 39.811 39.811 40.696 -0.885 RESID 505 (D): H 8.308 8.308 7.727 0.581 RESID 506 (E): N 121.244 121.244 118.045 3.199 RESID 506 (E): HA 4.038 4.038 4.035 0.003 RESID 506 (E): C 179.957 179.957 178.882 1.075 RESID 506 (E): CA 59.786 59.786 58.577 1.209 RESID 506 (E): CB 29.644 29.644 29.123 0.521 RESID 506 (E): H 7.657 7.657 7.906 -0.249 RESID 507 (L): N 121.550 121.550 119.330 2.220 RESID 507 (L): HA 3.860 3.860 4.144 -0.284 RESID 507 (L): C 178.973 178.973 178.587 0.386 RESID 507 (L): CA 57.925 57.925 57.122 0.803 RESID 507 (L): CB 41.882 41.882 41.877 0.005 RESID 507 (L): H 8.255 8.255 7.968 0.287 RESID 508 (V): N 121.174 121.174 121.649 -0.475 RESID 508 (V): HA 3.522 3.522 3.473 0.049 RESID 508 (V): C 178.831 178.831 178.253 0.578 RESID 508 (V): CA 67.098 67.098 67.618 -0.520 RESID 508 (V): CB 31.988 31.988 31.521 0.467 RESID 508 (V): H 8.679 8.679 8.310 0.369 RESID 509 (E): N 120.516 120.516 119.211 1.305 RESID 509 (E): HA 4.286 4.286 3.917 0.369 RESID 509 (E): C 178.354 178.354 179.221 -0.867 RESID 509 (E): CA 58.837 58.837 59.688 -0.851 RESID 509 (E): CB 28.859 28.859 29.327 -0.468 RESID 509 (E): H 7.534 7.534 7.980 -0.446 RESID 510 (L): N 121.442 121.442 120.054 1.388 RESID 510 (L): HA 4.141 4.141 3.941 0.200 RESID 510 (L): C 177.961 177.961 178.476 -0.515 RESID 510 (L): CA 57.722 57.722 58.465 -0.743 RESID 510 (L): CB 41.776 41.776 41.545 0.231 RESID 510 (L): H 8.018 8.018 7.590 0.428 RESID 511 (H): N 119.858 119.858 118.601 1.257 RESID 511 (H): HA 3.708 3.708 3.975 -0.267 RESID 511 (H): C 176.325 176.325 177.221 -0.896 RESID 511 (H): CA 62.252 62.252 60.664 1.588 RESID 511 (H): CB 31.459 31.459 30.343 1.116 RESID 511 (H): H 9.028 9.028 8.830 0.198 RESID 512 (R): N 117.523 117.523 119.252 -1.729 RESID 512 (R): HA 3.859 3.859 3.913 -0.054 RESID 512 (R): C 179.801 179.801 178.763 1.038 RESID 512 (R): CA 59.584 59.584 58.761 0.823 RESID 512 (R): CB 30.154 30.154 29.688 0.466 RESID 512 (R): H 7.942 7.942 8.665 -0.723 RESID 513 (R): N 117.870 117.870 119.112 -1.242 RESID 513 (R): HA 4.041 4.041 4.019 0.022 RESID 513 (R): C 179.852 179.852 179.500 0.352 RESID 513 (R): CA 58.766 58.766 59.268 -0.502 RESID 513 (R): CB 30.582 30.582 30.079 0.503 RESID 513 (R): H 7.845 7.845 8.313 -0.468 RESID 514 (L): N 119.343 119.343 120.369 -1.026 RESID 514 (L): HA 4.031 4.031 3.974 0.057 RESID 514 (L): C 178.922 178.922 179.399 -0.477 RESID 514 (L): CA 57.671 57.671 57.675 -0.004 RESID 514 (L): CB 41.926 41.926 41.885 0.041 RESID 514 (L): H 8.753 8.753 8.694 0.059 RESID 515 (M): N 115.167 115.167 118.135 -2.968 RESID 515 (M): HA 4.397 4.397 4.107 0.290 RESID 515 (M): C 177.921 177.921 177.227 0.694 RESID 515 (M): CA 56.895 56.895 58.060 -1.165 RESID 515 (M): CB 31.659 31.659 32.611 -0.952 RESID 515 (M): H 7.810 7.810 8.376 -0.566 RESID 516 (T): N 106.551 106.551 112.350 -5.799 RESID 516 (T): HA 4.441 4.441 4.395 0.046 RESID 516 (T): C 174.390 174.390 173.513 0.877 RESID 516 (T): CA 61.133 61.133 60.617 0.516 RESID 516 (T): CB 69.787 69.787 69.143 0.644 RESID 516 (T): H 7.269 7.269 7.575 -0.306 RESID 517 (L): N 123.805 123.805 123.334 0.471 RESID 517 (L): HA 4.283 4.283 4.429 -0.146 RESID 517 (L): C 177.241 177.241 176.223 1.018 RESID 517 (L): CA 56.137 56.137 54.930 1.207 RESID 517 (L): CB 42.974 42.974 42.544 0.430 RESID 517 (L): H 7.036 7.036 7.552 -0.516 RESID 518 (R): N 122.669 122.669 123.793 -1.124 RESID 518 (R): HA 4.598 4.598 4.461 0.137 RESID 518 (R): C 175.915 175.915 175.609 0.306 RESID 518 (R): CA 54.831 54.831 54.638 0.193 RESID 518 (R): CB 32.442 32.442 30.837 1.605 RESID 518 (R): H 9.040 9.040 8.486 0.554 RESID 519 (E): N 121.385 121.385 120.877 0.508 RESID 519 (E): HA 4.295 4.295 4.299 -0.004 RESID 519 (E): C 177.016 177.016 176.955 0.061 RESID 519 (E): CA 57.380 57.380 55.883 1.497 RESID 519 (E): CB 30.017 30.017 29.166 0.851 RESID 519 (E): H 7.172 7.172 7.992 -0.820 RESID 520 (R): N 128.171 128.171 126.437 1.734 RESID 520 (R): HA 3.811 3.811 3.953 -0.142 RESID 520 (R): C 177.930 177.930 177.630 0.300 RESID 520 (R): CA 60.867 60.867 59.444 1.423 RESID 520 (R): CB 30.187 30.187 30.054 0.133 RESID 520 (R): H 8.918 8.918 8.297 0.621 RESID 521 (H): N 116.808 116.808 118.455 -1.647 RESID 521 (H): HA 4.402 4.402 4.360 0.042 RESID 521 (H): C 177.637 177.637 176.889 0.748 RESID 521 (H): CA 59.645 59.645 58.464 1.181 RESID 521 (H): CB 28.425 28.425 29.511 -1.086 RESID 521 (H): H 9.073 9.073 8.330 0.743 RESID 522 (I): N 119.592 119.592 119.902 -0.310 RESID 522 (I): HA 3.896 3.896 3.694 0.202 RESID 522 (I): C 177.866 177.866 177.405 0.461 RESID 522 (I): CA 63.397 63.397 62.727 0.670 RESID 522 (I): CB 37.650 37.650 37.904 -0.254 RESID 522 (I): H 7.088 7.088 7.600 -0.512 RESID 523 (L): N 119.719 119.719 120.191 -0.472 RESID 523 (L): HA 3.819 3.819 3.759 0.060 RESID 523 (L): C 178.379 178.379 178.951 -0.572 RESID 523 (L): CA 58.386 58.386 58.748 -0.362 RESID 523 (L): CB 41.318 41.318 41.285 0.033 RESID 523 (L): H 7.905 7.905 7.939 -0.034 RESID 524 (Q): N 116.700 116.700 117.134 -0.434 RESID 524 (Q): HA 3.552 3.552 3.868 -0.316 RESID 524 (Q): C 177.441 177.441 178.086 -0.645 RESID 524 (Q): CA 58.259 58.259 58.863 -0.604 RESID 524 (Q): CB 29.097 29.097 28.487 0.610 RESID 524 (Q): H 8.265 8.265 7.684 0.581 RESID 525 (Q): N 117.608 117.608 118.974 -1.366 RESID 525 (Q): HA 3.777 3.777 3.802 -0.025 RESID 525 (Q): C 179.278 179.278 178.344 0.934 RESID 525 (Q): CA 58.986 58.986 58.113 0.873 RESID 525 (Q): CB 28.545 28.545 27.947 0.598 RESID 525 (Q): H 7.300 7.300 7.596 -0.296 RESID 526 (I): N 119.883 119.883 119.888 -0.005 RESID 526 (I): HA 3.434 3.434 3.287 0.147 RESID 526 (I): C 176.638 176.638 177.751 -1.113 RESID 526 (I): CA 66.116 66.116 65.152 0.964 RESID 526 (I): CB 37.581 37.581 37.495 0.086 RESID 526 (I): H 8.039 8.039 7.973 0.066 RESID 527 (V): N 119.535 119.535 118.783 0.752 RESID 527 (V): HA 2.791 2.791 3.091 -0.300 RESID 527 (V): C 176.957 176.957 177.480 -0.523 RESID 527 (V): CA 66.371 66.371 66.492 -0.121 RESID 527 (V): CB 30.623 30.623 30.897 -0.274 RESID 527 (V): H 8.052 8.052 7.437 0.615 RESID 528 (N): N 117.957 117.957 116.011 1.946 RESID 528 (N): HA 4.138 4.138 4.251 -0.113 RESID 528 (N): C 178.148 178.148 177.488 0.660 RESID 528 (N): CA 55.696 55.696 55.690 0.006 RESID 528 (N): CB 37.192 37.192 38.484 -1.292 RESID 528 (N): H 8.172 8.172 7.498 0.674 RESID 529 (L): N 120.654 120.654 121.067 -0.413 RESID 529 (L): HA 4.166 4.166 4.161 0.005 RESID 529 (L): C 178.908 178.908 178.109 0.799 RESID 529 (L): CA 57.870 57.870 57.734 0.136 RESID 529 (L): CB 42.512 42.512 41.661 0.851 RESID 529 (L): H 7.666 7.666 7.857 -0.191 RESID 530 (I): N 117.213 117.213 115.221 1.992 RESID 530 (I): HA 3.677 3.677 4.001 -0.324 RESID 530 (I): C 180.762 180.762 178.094 2.668 RESID 530 (I): CA 61.592 61.592 63.330 -1.738 RESID 530 (I): CB 34.726 34.726 37.570 -2.844 RESID 530 (I): H 8.543 8.543 7.694 0.849 RESID 531 (E): N 124.050 124.050 121.325 2.725 RESID 531 (E): HA 3.940 3.940 4.140 -0.200 RESID 531 (E): C 178.698 178.698 178.640 0.058 RESID 531 (E): CA 59.763 59.763 59.523 0.240 RESID 531 (E): CB 27.691 27.691 29.287 -1.596 RESID 531 (E): H 9.276 9.276 8.284 0.992 RESID 532 (E): N 116.396 116.396 117.618 -1.222 RESID 532 (E): HA 3.995 3.995 4.168 -0.173 RESID 532 (E): C 178.030 178.030 178.431 -0.401 RESID 532 (E): CA 58.903 58.903 58.364 0.539 RESID 532 (E): CB 29.666 29.666 29.136 0.530 RESID 532 (E): H 7.003 7.003 7.811 -0.808 RESID 533 (T): N 107.227 107.227 112.819 -5.592 RESID 533 (T): HA 4.328 4.328 4.335 -0.007 RESID 533 (T): C 176.559 176.559 175.742 0.817 RESID 533 (T): CA 63.112 63.112 63.840 -0.728 RESID 533 (T): CB 71.513 71.513 69.710 1.803 RESID 533 (T): H 7.611 7.611 7.660 -0.049 RESID 534 (G): N 106.448 106.448 108.588 -2.140 RESID 534 (G): C 174.199 174.199 174.404 -0.205 RESID 534 (G): CA 45.527 45.527 45.071 0.456 RESID 534 (G): H 7.618 7.618 7.896 -0.278 RESID 535 (H): N 121.292 121.292 124.095 -2.803 RESID 535 (H): HA 4.909 4.909 4.709 0.200 RESID 535 (H): C 172.641 172.641 173.215 -0.574 RESID 535 (H): CA 53.806 53.806 53.952 -0.146 RESID 535 (H): CB 27.013 27.013 27.776 -0.763 RESID 535 (H): H 8.430 8.430 8.184 0.246 RESID 536 (F): N 115.908 115.908 118.266 -2.358 RESID 536 (F): HA 5.282 5.282 4.672 0.610 RESID 536 (F): C 173.438 173.438 173.555 -0.117 RESID 536 (F): CA 55.736 55.736 55.991 -0.255 RESID 536 (F): CB 42.099 42.099 41.210 0.889 RESID 536 (F): H 7.173 7.173 7.109 0.064 RESID 537 (H): N 117.767 117.767 120.448 -2.681 RESID 537 (H): HA 4.667 4.667 5.016 -0.349 RESID 537 (H): C 172.182 172.182 173.858 -1.676 RESID 537 (H): CA 55.264 55.264 55.134 0.130 RESID 537 (H): CB 32.118 32.118 30.455 1.663 RESID 537 (H): H 9.185 9.185 8.317 0.868 RESID 538 (I): N 123.861 123.861 125.018 -1.157 RESID 538 (I): HA 4.986 4.986 4.644 0.342 RESID 538 (I): C 176.686 176.686 176.353 0.333 RESID 538 (I): CA 60.271 60.271 61.584 -1.312 RESID 538 (I): CB 39.400 39.400 39.755 -0.355 RESID 538 (I): H 8.649 8.649 8.948 -0.299 RESID 539 (T): N 119.438 119.438 122.128 -2.690 RESID 539 (T): HA 4.726 4.726 4.604 0.122 RESID 539 (T): C 173.788 173.788 173.569 0.219 RESID 539 (T): CA 60.256 60.256 60.586 -0.330 RESID 539 (T): CB 70.391 70.391 70.058 0.333 RESID 539 (T): H 9.118 9.118 8.461 0.657 RESID 540 (N): N 114.191 114.191 119.658 -5.467 RESID 540 (N): HA 4.542 4.542 4.451 0.091 RESID 540 (N): C 176.815 176.815 174.259 2.556 RESID 540 (N): CA 56.202 56.202 55.391 0.811 RESID 540 (N): CB 38.371 38.371 38.263 0.108 RESID 540 (N): H 8.569 8.569 8.735 -0.166 RESID 541 (T): N 102.711 102.711 118.206 -15.495 RESID 541 (T): HA 4.688 4.688 4.662 0.026 RESID 541 (T): C 175.793 175.793 173.268 2.525 RESID 541 (T): CA 61.897 61.897 62.534 -0.637 RESID 541 (T): CB 71.614 71.614 69.350 2.264 RESID 541 (T): H 7.913 7.913 8.201 -0.288 RESID 542 (T): N 115.756 115.756 116.622 -0.866 RESID 542 (T): HA 5.196 5.196 4.550 0.646 RESID 542 (T): C 170.174 170.174 172.386 -2.212 RESID 542 (T): CA 61.241 61.241 62.111 -0.870 RESID 542 (T): CB 72.559 72.559 70.387 2.172 RESID 542 (T): H 8.164 8.164 8.148 0.016 RESID 543 (F): N 122.724 122.724 122.720 0.004 RESID 543 (F): HA 4.754 4.754 4.884 -0.130 RESID 543 (F): C 173.268 173.268 173.996 -0.728 RESID 543 (F): CA 57.809 57.809 56.793 1.016 RESID 543 (F): CB 41.077 41.077 40.567 0.510 RESID 543 (F): H 9.363 9.363 8.491 0.872 RESID 544 (D): N 128.063 128.063 128.080 -0.017 RESID 544 (D): HA 6.057 6.057 4.878 1.179 RESID 544 (D): C 175.674 175.674 174.318 1.356 RESID 544 (D): CA 52.913 52.913 53.222 -0.309 RESID 544 (D): CB 42.879 42.879 42.795 0.084 RESID 544 (D): H 8.751 8.751 8.186 0.565 RESID 545 (F): N 114.137 114.137 116.678 -2.541 RESID 545 (F): HA 4.925 4.925 4.637 0.288 RESID 545 (F): C 171.897 171.897 173.408 -1.511 RESID 545 (F): CA 56.380 56.380 56.612 -0.232 RESID 545 (F): CB 41.371 41.371 41.052 0.319 RESID 545 (F): H 8.662 8.662 7.906 0.756 RESID 546 (D): N 121.001 121.001 121.222 -0.221 RESID 546 (D): HA 5.019 5.019 4.872 0.147 RESID 546 (D): C 178.950 178.950 176.236 2.714 RESID 546 (D): CA 52.045 52.045 52.950 -0.905 RESID 546 (D): CB 43.129 43.129 43.100 0.029 RESID 546 (D): H 9.219 9.219 8.643 0.576 RESID 547 (L): N 126.156 126.156 122.232 3.924 RESID 547 (L): HA 4.104 4.104 4.440 -0.336 RESID 547 (L): C 178.679 178.679 178.819 -0.140 RESID 547 (L): CA 58.272 58.272 57.116 1.156 RESID 547 (L): CB 43.101 43.101 41.863 1.238 RESID 547 (L): H 8.623 8.623 8.636 -0.013 RESID 548 (C): N 113.743 113.743 116.251 -2.508 RESID 548 (C): HA 4.021 4.021 4.314 -0.293 RESID 548 (C): C 174.884 174.884 175.430 -0.546 RESID 548 (C): CA 61.823 61.823 60.047 1.776 RESID 548 (C): CB 27.228 27.228 27.176 0.052 RESID 548 (C): H 8.820 8.820 8.149 0.671 RESID 549 (S): N 113.613 113.613 113.973 -0.360 RESID 549 (S): HA 4.456 4.456 4.245 0.211 RESID 549 (S): C 173.519 173.519 173.790 -0.271 RESID 549 (S): CA 58.515 58.515 58.456 0.059 RESID 549 (S): CB 64.459 64.459 62.720 1.739 RESID 549 (S): H 7.720 7.720 7.245 0.475 RESID 550 (L): N 118.126 118.126 122.977 -4.851 RESID 550 (L): HA 4.471 4.471 4.373 0.098 RESID 550 (L): C 176.903 176.903 175.713 1.190 RESID 550 (L): CA 53.498 53.498 54.653 -1.155 RESID 550 (L): CB 43.619 43.619 42.968 0.651 RESID 550 (L): H 6.779 6.779 7.221 -0.442 RESID 551 (D): N 121.893 121.893 120.968 0.925 RESID 551 (D): HA 4.665 4.665 4.765 -0.100 RESID 551 (D): C 176.382 176.382 177.357 -0.975 RESID 551 (D): CA 53.535 53.535 53.806 -0.271 RESID 551 (D): CB 42.051 42.051 43.195 -1.144 RESID 551 (D): H 9.082 9.082 8.467 0.615 RESID 552 (K): N 121.414 121.414 123.248 -1.834 RESID 552 (K): HA 4.149 4.149 4.046 0.103 RESID 552 (K): C 179.021 179.021 178.721 0.300 RESID 552 (K): CA 60.233 60.233 60.403 -0.170 RESID 552 (K): CB 32.495 32.495 31.911 0.584 RESID 552 (K): H 8.601 8.601 8.844 -0.243 RESID 553 (T): N 113.449 113.449 113.382 0.067 RESID 553 (T): HA 3.910 3.910 4.135 -0.225 RESID 553 (T): C 177.036 177.036 176.591 0.445 RESID 553 (T): CA 66.065 66.065 65.344 0.722 RESID 553 (T): CB 68.436 68.436 68.476 -0.040 RESID 553 (T): H 8.244 8.244 8.232 0.012 RESID 554 (T): N 120.799 120.799 118.944 1.855 RESID 554 (T): HA 3.828 3.828 4.231 -0.403 RESID 554 (T): C 176.156 176.156 176.218 -0.062 RESID 554 (T): CA 66.779 66.779 66.107 0.672 RESID 554 (T): CB 67.976 67.976 68.928 -0.952 RESID 554 (T): H 7.862 7.862 7.993 -0.131 RESID 555 (V): N 122.618 122.618 122.920 -0.302 RESID 555 (V): HA 3.366 3.366 3.606 -0.240 RESID 555 (V): C 177.296 177.296 177.501 -0.205 RESID 555 (V): CA 68.041 68.041 67.190 0.851 RESID 555 (V): CB 31.715 31.715 31.456 0.259 RESID 555 (V): H 7.970 7.970 8.798 -0.828 RESID 556 (R): N 118.700 118.700 119.205 -0.505 RESID 556 (R): HA 4.420 4.420 4.130 0.290 RESID 556 (R): C 180.076 180.076 178.857 1.219 RESID 556 (R): CA 58.628 58.628 58.497 0.131 RESID 556 (R): CB 29.147 29.147 29.591 -0.444 RESID 556 (R): H 8.342 8.342 7.662 0.680 RESID 557 (K): N 120.947 120.947 119.533 1.414 RESID 557 (K): HA 3.913 3.913 4.027 -0.114 RESID 557 (K): C 178.774 178.774 179.064 -0.290 RESID 557 (K): CA 59.270 59.270 58.263 1.007 RESID 557 (K): CB 32.075 32.075 31.779 0.296 RESID 557 (K): H 7.670 7.670 7.600 0.070 RESID 558 (L): N 120.582 120.582 121.329 -0.747 RESID 558 (L): HA 3.704 3.704 4.261 -0.557 RESID 558 (L): C 178.702 178.702 178.630 0.072 RESID 558 (L): CA 58.682 58.682 58.106 0.576 RESID 558 (L): CB 42.744 42.744 41.484 1.260 RESID 558 (L): H 8.166 8.166 8.074 0.092 RESID 559 (Q): N 115.514 115.514 116.220 -0.706 RESID 559 (Q): HA 3.869 3.869 3.970 -0.101 RESID 559 (Q): C 179.502 179.502 178.437 1.065 RESID 559 (Q): CA 59.568 59.568 58.588 0.980 RESID 559 (Q): CB 28.527 28.527 28.712 -0.184 RESID 559 (Q): H 8.441 8.441 8.510 -0.069 RESID 560 (S): N 115.703 115.703 115.706 -0.003 RESID 560 (S): HA 4.310 4.310 4.151 0.159 RESID 560 (S): C 176.997 176.997 175.939 1.058 RESID 560 (S): CA 61.535 61.535 61.100 0.435 RESID 560 (S): CB 62.810 62.810 62.977 -0.167 RESID 560 (S): H 7.883 7.883 7.531 0.352 RESID 561 (Y): N 121.470 121.470 118.114 3.356 RESID 561 (Y): HA 4.667 4.667 4.178 0.489 RESID 561 (Y): C 178.019 178.019 177.023 0.996 RESID 561 (Y): CA 57.854 57.854 60.812 -2.958 RESID 561 (Y): CB 36.842 36.842 38.026 -1.185 RESID 561 (Y): H 7.856 7.856 7.510 0.346 RESID 562 (L): N 117.382 117.382 117.368 0.014 RESID 562 (L): HA 4.233 4.233 4.171 0.062 RESID 562 (L): C 178.086 178.086 178.649 -0.563 RESID 562 (L): CA 55.989 55.989 56.996 -1.007 RESID 562 (L): CB 41.606 41.606 41.846 -0.240 RESID 562 (L): H 7.618 7.618 7.217 0.401 RESID 563 (E): N 119.602 119.602 118.209 1.393 RESID 563 (E): HA 4.313 4.313 4.424 -0.111 RESID 563 (E): C 177.407 177.407 176.018 1.389 RESID 563 (E): CA 57.577 57.577 55.205 2.372 RESID 563 (E): CB 30.072 30.072 27.665 2.407 RESID 563 (E): H 7.724 7.724 7.882 -0.158 RESID 564 (T): N 112.400 112.400 113.346 -0.946 RESID 564 (T): HA 4.416 4.416 4.141 0.275 RESID 564 (T): C 174.998 174.998 175.664 -0.666 RESID 564 (T): CA 62.021 62.021 62.642 -0.621 RESID 564 (T): CB 69.690 69.690 69.535 0.155 RESID 564 (T): H 8.019 8.019 7.525 0.494 RESID 565 (S): N 117.680 117.680 119.894 -2.214 RESID 565 (S): HA 4.463 4.463 4.353 0.110 RESID 565 (S): C 175.109 175.109 174.401 0.708 RESID 565 (S): CA 58.814 58.814 58.835 -0.021 RESID 565 (S): CB 63.945 63.945 63.627 0.318 RESID 565 (S): H 8.136 8.136 8.279 -0.143 RESID 566 (G): N 111.023 111.023 107.820 3.203 RESID 566 (G): C 174.384 174.384 175.176 -0.792 RESID 566 (G): CA 45.575 45.575 45.806 -0.231 RESID 566 (G): H 8.510 8.510 8.766 -0.256 RESID 567 (T): N 113.077 113.077 114.167 -1.090 RESID 567 (T): HA 4.405 4.405 4.149 0.256 RESID 567 (T): C 173.995 173.995 175.917 -1.922 RESID 567 (T): CA 61.713 61.713 64.114 -2.401 RESID 567 (T): CB 70.013 70.013 68.538 1.475 RESID 567 (T): H 8.061 8.061 8.466 -0.405 N HA C CA CB H RESID 502 (A): -3.564 0.131 1.507 0.139 -0.240 0.625 RESID 503 (Y): 0.070 0.495 -0.453 -1.837 0.243 -0.756 RESID 504 (L): 2.131 0.142 -0.348 -0.141 -0.231 -0.056 RESID 505 (D): -0.562 0.116 1.635 -0.175 -0.885 0.581 RESID 506 (E): 3.199 0.003 1.075 1.209 0.521 -0.249 RESID 507 (L): 2.220 -0.284 0.386 0.803 0.005 0.287 RESID 508 (V): -0.475 0.049 0.578 -0.520 0.467 0.369 RESID 509 (E): 1.305 0.369 -0.867 -0.851 -0.468 -0.446 RESID 510 (L): 1.388 0.200 -0.515 -0.743 0.231 0.428 RESID 511 (H): 1.257 -0.267 -0.896 1.588 1.116 0.198 RESID 512 (R): -1.729 -0.054 1.038 0.823 0.466 -0.723 RESID 513 (R): -1.242 0.022 0.352 -0.502 0.503 -0.468 RESID 514 (L): -1.026 0.057 -0.477 -0.004 0.041 0.059 RESID 515 (M): -2.968 0.290 0.694 -1.165 -0.952 -0.566 RESID 516 (T): -5.799 0.046 0.877 0.516 0.644 -0.306 RESID 517 (L): 0.471 -0.146 1.018 1.207 0.430 -0.516 RESID 518 (R): -1.124 0.137 0.306 0.193 1.605 0.554 RESID 519 (E): 0.508 -0.004 0.061 1.497 0.851 -0.820 RESID 520 (R): 1.734 -0.142 0.300 1.423 0.133 0.621 RESID 521 (H): -1.647 0.042 0.748 1.181 -1.086 0.743 RESID 522 (I): -0.310 0.202 0.461 0.670 -0.254 -0.512 RESID 523 (L): -0.472 0.060 -0.572 -0.362 0.033 -0.034 RESID 524 (Q): -0.434 -0.316 -0.645 -0.604 0.610 0.581 RESID 525 (Q): -1.366 -0.025 0.934 0.873 0.598 -0.296 RESID 526 (I): -0.005 0.147 -1.113 0.964 0.086 0.066 RESID 527 (V): 0.752 -0.300 -0.523 -0.121 -0.274 0.615 RESID 528 (N): 1.946 -0.113 0.660 0.006 -1.292 0.674 RESID 529 (L): -0.413 0.005 0.799 0.136 0.851 -0.191 RESID 530 (I): 1.992 -0.324 2.668 -1.738 -2.844 0.849 RESID 531 (E): 2.725 -0.200 0.058 0.240 -1.596 0.992 RESID 532 (E): -1.222 -0.173 -0.401 0.539 0.530 -0.808 RESID 533 (T): -5.592 -0.007 0.817 -0.728 1.803 -0.049 RESID 534 (G): -2.140 ----- -0.205 0.456 ----- -0.278 RESID 535 (H): -2.803 0.200 -0.574 -0.146 -0.763 0.246 RESID 536 (F): -2.358 0.610 -0.117 -0.255 0.889 0.064 RESID 537 (H): -2.681 -0.349 -1.676 0.130 1.663 0.868 RESID 538 (I): -1.157 0.342 0.333 -1.312 -0.355 -0.299 RESID 539 (T): -2.690 0.122 0.219 -0.330 0.333 0.657 RESID 540 (N): -5.467 0.091 2.556 0.811 0.108 -0.166 RESID 541 (T): -15.495 0.026 2.525 -0.637 2.264 -0.288 RESID 542 (T): -0.866 0.646 -2.212 -0.870 2.172 0.016 RESID 543 (F): 0.004 -0.130 -0.728 1.016 0.510 0.872 RESID 544 (D): -0.017 1.179 1.356 -0.309 0.084 0.565 RESID 545 (F): -2.541 0.288 -1.511 -0.232 0.319 0.756 RESID 546 (D): -0.221 0.147 2.714 -0.905 0.029 0.576 RESID 547 (L): 3.924 -0.336 -0.140 1.156 1.238 -0.013 RESID 548 (C): -2.508 -0.293 -0.546 1.776 0.052 0.671 RESID 549 (S): -0.360 0.211 -0.271 0.059 1.739 0.475 RESID 550 (L): -4.851 0.098 1.190 -1.155 0.651 -0.442 RESID 551 (D): 0.925 -0.100 -0.975 -0.271 -1.144 0.615 RESID 552 (K): -1.834 0.103 0.300 -0.170 0.584 -0.243 RESID 553 (T): 0.067 -0.225 0.445 0.722 -0.040 0.012 RESID 554 (T): 1.855 -0.403 -0.062 0.672 -0.952 -0.131 RESID 555 (V): -0.302 -0.240 -0.205 0.851 0.259 -0.828 RESID 556 (R): -0.505 0.290 1.219 0.131 -0.444 0.680 RESID 557 (K): 1.414 -0.114 -0.290 1.007 0.296 0.070 RESID 558 (L): -0.747 -0.557 0.072 0.576 1.260 0.092 RESID 559 (Q): -0.706 -0.101 1.065 0.980 -0.184 -0.069 RESID 560 (S): -0.003 0.159 1.058 0.435 -0.167 0.352 RESID 561 (Y): 3.356 0.489 0.996 -2.958 -1.185 0.346 RESID 562 (L): 0.014 0.062 -0.563 -1.007 -0.240 0.401 RESID 563 (E): 1.393 -0.111 1.389 2.372 2.407 -0.158 RESID 564 (T): -0.946 0.275 -0.666 -0.621 0.155 0.494 RESID 565 (S): -2.214 0.110 0.708 -0.021 0.318 -0.143 RESID 566 (G): 3.203 ----- -0.792 -0.231 ----- -0.256 RESID 567 (T): -1.090 0.256 -1.922 -2.401 1.475 -0.405 DATA CS_STAT_INFO N RMS: 2.922 ppm Count: 67 Average Difference: 0.614 +/- 2.878 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 69 Average Difference: -0.055 +/- 0.282 ppm DATA CS_STAT_INFO C RMS: 1.053 ppm Count: 67 Average Difference: -0.215 +/- 1.039 ppm DATA CS_STAT_INFO CA RMS: 0.995 ppm Count: 67 Average Difference: -0.082 +/- 0.999 ppm DATA CS_STAT_INFO CB RMS: 0.967 ppm Count: 65 Average Difference: -0.238 +/- 0.945 ppm DATA CS_STAT_INFO HN RMS: 0.492 ppm Count: 67 Average Difference: -0.101 +/- 0.485 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 119.550 5.865 RESID 501 (K): HA 4.007 4.007 4.282 -0.275 RESID 501 (K): C 177.113 177.113 177.322 -0.209 RESID 501 (K): CA 59.115 59.115 57.223 1.892 RESID 501 (K): CB 32.793 32.793 32.379 0.414 RESID 501 (K): H 8.677 8.677 8.620 0.057 RESID 502 (A): N 120.718 120.718 123.467 -2.749 RESID 502 (A): HA 4.240 4.240 4.272 -0.032 RESID 502 (A): C 180.345 180.345 178.914 1.431 RESID 502 (A): CA 54.738 54.738 54.526 0.212 RESID 502 (A): CB 18.172 18.172 18.493 -0.321 RESID 502 (A): H 8.382 8.382 8.036 0.346 RESID 503 (Y): N 120.200 120.200 121.031 -0.831 RESID 503 (Y): HA 4.543 4.543 4.409 0.134 RESID 503 (Y): C 177.235 177.235 178.273 -1.038 RESID 503 (Y): CA 60.020 60.020 60.928 -0.908 RESID 503 (Y): CB 38.707 38.707 38.208 0.499 RESID 503 (Y): H 7.817 7.817 8.270 -0.453 RESID 504 (L): N 120.133 120.133 118.776 1.357 RESID 504 (L): HA 3.857 3.857 3.767 0.090 RESID 504 (L): C 178.616 178.616 178.857 -0.241 RESID 504 (L): CA 58.200 58.200 58.692 -0.492 RESID 504 (L): CB 41.066 41.066 40.992 0.074 RESID 504 (L): H 8.175 8.175 8.262 -0.087 RESID 505 (D): N 117.709 117.709 117.843 -0.134 RESID 505 (D): HA 4.307 4.307 4.238 0.069 RESID 505 (D): C 179.849 179.849 178.077 1.772 RESID 505 (D): CA 57.578 57.578 57.410 0.168 RESID 505 (D): CB 39.811 39.811 40.386 -0.575 RESID 505 (D): H 8.308 8.308 7.915 0.393 RESID 506 (E): N 121.244 121.244 118.247 2.997 RESID 506 (E): HA 4.038 4.038 4.058 -0.020 RESID 506 (E): C 179.957 179.957 179.120 0.837 RESID 506 (E): CA 59.786 59.786 58.632 1.154 RESID 506 (E): CB 29.644 29.644 29.510 0.134 RESID 506 (E): H 7.657 7.657 8.041 -0.384 RESID 507 (L): N 121.550 121.550 119.646 1.904 RESID 507 (L): HA 3.860 3.860 4.156 -0.296 RESID 507 (L): C 178.973 178.973 178.683 0.290 RESID 507 (L): CA 57.925 57.925 57.362 0.563 RESID 507 (L): CB 41.882 41.882 41.940 -0.058 RESID 507 (L): H 8.255 8.255 7.942 0.313 RESID 508 (V): N 121.174 121.174 120.797 0.377 RESID 508 (V): HA 3.522 3.522 3.557 -0.035 RESID 508 (V): C 178.831 178.831 178.342 0.489 RESID 508 (V): CA 67.098 67.098 67.007 0.091 RESID 508 (V): CB 31.988 31.988 30.636 1.352 RESID 508 (V): H 8.679 8.679 8.663 0.016 RESID 509 (E): N 120.516 120.516 118.777 1.739 RESID 509 (E): HA 4.286 4.286 3.972 0.314 RESID 509 (E): C 178.354 178.354 179.231 -0.877 RESID 509 (E): CA 58.837 58.837 59.733 -0.896 RESID 509 (E): CB 28.859 28.859 29.034 -0.175 RESID 509 (E): H 7.534 7.534 8.148 -0.614 RESID 510 (L): N 121.442 121.442 119.832 1.610 RESID 510 (L): HA 4.141 4.141 4.031 0.110 RESID 510 (L): C 177.961 177.961 178.923 -0.962 RESID 510 (L): CA 57.722 57.722 58.070 -0.348 RESID 510 (L): CB 41.776 41.776 41.498 0.278 RESID 510 (L): H 8.018 8.018 7.629 0.389 RESID 511 (H): N 119.858 119.858 118.675 1.183 RESID 511 (H): HA 3.708 3.708 4.018 -0.310 RESID 511 (H): C 176.325 176.325 177.175 -0.850 RESID 511 (H): CA 62.252 62.252 60.621 1.631 RESID 511 (H): CB 31.459 31.459 30.067 1.392 RESID 511 (H): H 9.028 9.028 8.810 0.218 RESID 512 (R): N 117.523 117.523 119.075 -1.552 RESID 512 (R): HA 3.859 3.859 3.914 -0.055 RESID 512 (R): C 179.801 179.801 178.668 1.133 RESID 512 (R): CA 59.584 59.584 59.657 -0.073 RESID 512 (R): CB 30.154 30.154 30.157 -0.003 RESID 512 (R): H 7.942 7.942 8.781 -0.839 RESID 513 (R): N 117.870 117.870 119.327 -1.457 RESID 513 (R): HA 4.041 4.041 3.991 0.050 RESID 513 (R): C 179.852 179.852 179.439 0.413 RESID 513 (R): CA 58.766 58.766 59.376 -0.610 RESID 513 (R): CB 30.582 30.582 30.052 0.530 RESID 513 (R): H 7.845 7.845 8.441 -0.596 RESID 514 (L): N 119.343 119.343 120.146 -0.803 RESID 514 (L): HA 4.031 4.031 3.989 0.042 RESID 514 (L): C 178.922 178.922 179.564 -0.642 RESID 514 (L): CA 57.671 57.671 57.727 -0.056 RESID 514 (L): CB 41.926 41.926 41.888 0.038 RESID 514 (L): H 8.753 8.753 8.772 -0.019 RESID 515 (M): N 115.167 115.167 118.305 -3.138 RESID 515 (M): HA 4.397 4.397 4.180 0.217 RESID 515 (M): C 177.921 177.921 177.099 0.822 RESID 515 (M): CA 56.895 56.895 57.919 -1.024 RESID 515 (M): CB 31.659 31.659 32.811 -1.152 RESID 515 (M): H 7.810 7.810 8.072 -0.262 RESID 516 (T): N 106.551 106.551 108.961 -2.410 RESID 516 (T): HA 4.441 4.441 4.490 -0.050 RESID 516 (T): C 174.390 174.390 173.969 0.421 RESID 516 (T): CA 61.133 61.133 60.520 0.613 RESID 516 (T): CB 69.787 69.787 69.365 0.423 RESID 516 (T): H 7.269 7.269 7.761 -0.492 RESID 517 (L): N 123.805 123.805 123.638 0.167 RESID 517 (L): HA 4.283 4.283 4.455 -0.172 RESID 517 (L): C 177.241 177.241 176.190 1.051 RESID 517 (L): CA 56.137 56.137 54.899 1.238 RESID 517 (L): CB 42.974 42.974 42.565 0.409 RESID 517 (L): H 7.036 7.036 7.461 -0.425 RESID 518 (R): N 122.669 122.669 124.167 -1.498 RESID 518 (R): HA 4.598 4.598 4.384 0.214 RESID 518 (R): C 175.915 175.915 176.033 -0.118 RESID 518 (R): CA 54.831 54.831 55.762 -0.931 RESID 518 (R): CB 32.442 32.442 31.036 1.406 RESID 518 (R): H 9.040 9.040 8.609 0.431 RESID 519 (E): N 121.385 121.385 121.251 0.134 RESID 519 (E): HA 4.295 4.295 4.174 0.121 RESID 519 (E): C 177.016 177.016 177.543 -0.527 RESID 519 (E): CA 57.380 57.380 56.468 0.912 RESID 519 (E): CB 30.017 30.017 28.855 1.162 RESID 519 (E): H 7.172 7.172 8.232 -1.060 RESID 520 (R): N 128.171 128.171 127.447 0.724 RESID 520 (R): HA 3.811 3.811 3.863 -0.052 RESID 520 (R): C 177.930 177.930 177.357 0.573 RESID 520 (R): CA 60.867 60.867 59.037 1.830 RESID 520 (R): CB 30.187 30.187 29.364 0.823 RESID 520 (R): H 8.918 8.918 8.408 0.510 RESID 521 (H): N 116.808 116.808 120.026 -3.218 RESID 521 (H): HA 4.402 4.402 4.272 0.130 RESID 521 (H): C 177.637 177.637 177.001 0.636 RESID 521 (H): CA 59.645 59.645 59.265 0.380 RESID 521 (H): CB 28.425 28.425 29.792 -1.367 RESID 521 (H): H 9.073 9.073 8.274 0.799 RESID 522 (I): N 119.592 119.592 118.786 0.806 RESID 522 (I): HA 3.896 3.896 3.929 -0.033 RESID 522 (I): C 177.866 177.866 177.421 0.445 RESID 522 (I): CA 63.397 63.397 61.792 1.605 RESID 522 (I): CB 37.650 37.650 36.925 0.726 RESID 522 (I): H 7.088 7.088 8.031 -0.943 RESID 523 (L): N 119.719 119.719 120.517 -0.798 RESID 523 (L): HA 3.819 3.819 3.781 0.038 RESID 523 (L): C 178.379 178.379 179.216 -0.837 RESID 523 (L): CA 58.386 58.386 58.554 -0.168 RESID 523 (L): CB 41.318 41.318 40.992 0.326 RESID 523 (L): H 7.905 7.905 7.579 0.326 RESID 524 (Q): N 116.700 116.700 117.706 -1.006 RESID 524 (Q): HA 3.552 3.552 3.740 -0.188 RESID 524 (Q): C 177.441 177.441 177.780 -0.339 RESID 524 (Q): CA 58.259 58.259 58.871 -0.612 RESID 524 (Q): CB 29.097 29.097 28.592 0.505 RESID 524 (Q): H 8.265 8.265 8.412 -0.147 RESID 525 (Q): N 117.608 117.608 118.903 -1.295 RESID 525 (Q): HA 3.777 3.777 3.768 0.009 RESID 525 (Q): C 179.278 179.278 178.415 0.863 RESID 525 (Q): CA 58.986 58.986 58.210 0.776 RESID 525 (Q): CB 28.545 28.545 28.058 0.487 RESID 525 (Q): H 7.300 7.300 7.547 -0.247 RESID 526 (I): N 119.883 119.883 119.923 -0.040 RESID 526 (I): HA 3.434 3.434 3.454 -0.020 RESID 526 (I): C 176.638 176.638 177.588 -0.950 RESID 526 (I): CA 66.116 66.116 64.960 1.156 RESID 526 (I): CB 37.581 37.581 37.634 -0.053 RESID 526 (I): H 8.039 8.039 8.164 -0.125 RESID 527 (V): N 119.535 119.535 120.115 -0.580 RESID 527 (V): HA 2.791 2.791 3.091 -0.300 RESID 527 (V): C 176.957 176.957 177.953 -0.996 RESID 527 (V): CA 66.371 66.371 66.392 -0.021 RESID 527 (V): CB 30.623 30.623 30.532 0.091 RESID 527 (V): H 8.052 8.052 7.589 0.463 RESID 528 (N): N 117.957 117.957 115.724 2.233 RESID 528 (N): HA 4.138 4.138 4.251 -0.113 RESID 528 (N): C 178.148 178.148 177.903 0.245 RESID 528 (N): CA 55.696 55.696 55.478 0.218 RESID 528 (N): CB 37.192 37.192 37.686 -0.494 RESID 528 (N): H 8.172 8.172 7.646 0.526 RESID 529 (L): N 120.654 120.654 121.556 -0.902 RESID 529 (L): HA 4.166 4.166 4.159 0.007 RESID 529 (L): C 178.908 178.908 177.899 1.009 RESID 529 (L): CA 57.870 57.870 57.444 0.426 RESID 529 (L): CB 42.512 42.512 41.518 0.994 RESID 529 (L): H 7.666 7.666 7.721 -0.055 RESID 530 (I): N 117.213 117.213 114.213 3.000 RESID 530 (I): HA 3.677 3.677 3.828 -0.151 RESID 530 (I): C 180.762 180.762 177.921 2.841 RESID 530 (I): CA 61.592 61.592 64.294 -2.702 RESID 530 (I): CB 34.726 34.726 37.507 -2.781 RESID 530 (I): H 8.543 8.543 8.013 0.530 RESID 531 (E): N 124.050 124.050 121.724 2.326 RESID 531 (E): HA 3.940 3.940 3.964 -0.024 RESID 531 (E): C 178.698 178.698 178.332 0.366 RESID 531 (E): CA 59.763 59.763 59.500 0.263 RESID 531 (E): CB 27.691 27.691 29.692 -2.001 RESID 531 (E): H 9.276 9.276 8.299 0.977 RESID 532 (E): N 116.396 116.396 118.286 -1.890 RESID 532 (E): HA 3.995 3.995 4.142 -0.147 RESID 532 (E): C 178.030 178.030 178.414 -0.384 RESID 532 (E): CA 58.903 58.903 58.651 0.252 RESID 532 (E): CB 29.666 29.666 29.084 0.582 RESID 532 (E): H 7.003 7.003 7.826 -0.823 RESID 533 (T): N 107.227 107.227 110.856 -3.629 RESID 533 (T): HA 4.328 4.328 4.110 0.218 RESID 533 (T): C 176.559 176.559 176.176 0.383 RESID 533 (T): CA 63.112 63.112 62.701 0.411 RESID 533 (T): CB 71.513 71.513 69.501 2.012 RESID 533 (T): H 7.611 7.611 7.483 0.128 RESID 534 (G): N 106.448 106.448 109.498 -3.050 RESID 534 (G): C 174.199 174.199 174.724 -0.525 RESID 534 (G): CA 45.527 45.527 44.833 0.694 RESID 534 (G): H 7.618 7.618 7.857 -0.239 RESID 535 (H): N 121.292 121.292 122.577 -1.285 RESID 535 (H): HA 4.909 4.909 4.782 0.127 RESID 535 (H): C 172.641 172.641 173.915 -1.274 RESID 535 (H): CA 53.806 53.806 53.618 0.188 RESID 535 (H): CB 27.013 27.013 27.027 -0.014 RESID 535 (H): H 8.430 8.430 7.808 0.622 RESID 536 (F): N 115.908 115.908 116.787 -0.879 RESID 536 (F): HA 5.282 5.282 4.873 0.409 RESID 536 (F): C 173.438 173.438 173.757 -0.319 RESID 536 (F): CA 55.736 55.736 56.536 -0.800 RESID 536 (F): CB 42.099 42.099 41.412 0.687 RESID 536 (F): H 7.173 7.173 7.273 -0.100 RESID 537 (H): N 117.767 117.767 120.933 -3.166 RESID 537 (H): HA 4.667 4.667 4.940 -0.273 RESID 537 (H): C 172.182 172.182 173.808 -1.626 RESID 537 (H): CA 55.264 55.264 55.936 -0.672 RESID 537 (H): CB 32.118 32.118 32.544 -0.426 RESID 537 (H): H 9.185 9.185 8.456 0.729 RESID 538 (I): N 123.861 123.861 127.238 -3.377 RESID 538 (I): HA 4.986 4.986 4.472 0.514 RESID 538 (I): C 176.686 176.686 175.544 1.142 RESID 538 (I): CA 60.271 60.271 61.443 -1.171 RESID 538 (I): CB 39.400 39.400 39.465 -0.065 RESID 538 (I): H 8.649 8.649 8.623 0.026 RESID 539 (T): N 119.438 119.438 122.084 -2.646 RESID 539 (T): HA 4.726 4.726 4.643 0.083 RESID 539 (T): C 173.788 173.788 173.953 -0.165 RESID 539 (T): CA 60.256 60.256 60.107 0.149 RESID 539 (T): CB 70.391 70.391 70.178 0.213 RESID 539 (T): H 9.118 9.118 8.471 0.647 RESID 540 (N): N 114.191 114.191 119.696 -5.505 RESID 540 (N): HA 4.542 4.542 4.490 0.052 RESID 540 (N): C 176.815 176.815 174.576 2.239 RESID 540 (N): CA 56.202 56.202 55.602 0.600 RESID 540 (N): CB 38.371 38.371 37.890 0.481 RESID 540 (N): H 8.569 8.569 8.793 -0.224 RESID 541 (T): N 102.711 102.711 114.628 -11.917 RESID 541 (T): HA 4.688 4.688 4.785 -0.097 RESID 541 (T): C 175.793 175.793 173.146 2.647 RESID 541 (T): CA 61.897 61.897 62.162 -0.265 RESID 541 (T): CB 71.614 71.614 69.736 1.878 RESID 541 (T): H 7.913 7.913 8.144 -0.231 RESID 542 (T): N 115.756 115.756 115.398 0.358 RESID 542 (T): HA 5.196 5.196 4.532 0.664 RESID 542 (T): C 170.174 170.174 172.340 -2.166 RESID 542 (T): CA 61.241 61.241 62.156 -0.915 RESID 542 (T): CB 72.559 72.559 70.503 2.056 RESID 542 (T): H 8.164 8.164 8.038 0.126 RESID 543 (F): N 122.724 122.724 122.169 0.555 RESID 543 (F): HA 4.754 4.754 4.895 -0.141 RESID 543 (F): C 173.268 173.268 174.166 -0.898 RESID 543 (F): CA 57.809 57.809 56.978 0.831 RESID 543 (F): CB 41.077 41.077 40.564 0.513 RESID 543 (F): H 9.363 9.363 8.546 0.817 RESID 544 (D): N 128.063 128.063 128.296 -0.233 RESID 544 (D): HA 6.057 6.057 4.991 1.066 RESID 544 (D): C 175.674 175.674 174.251 1.423 RESID 544 (D): CA 52.913 52.913 53.584 -0.671 RESID 544 (D): CB 42.879 42.879 42.819 0.061 RESID 544 (D): H 8.751 8.751 8.119 0.632 RESID 545 (F): N 114.137 114.137 116.979 -2.842 RESID 545 (F): HA 4.925 4.925 4.801 0.124 RESID 545 (F): C 171.897 171.897 173.543 -1.646 RESID 545 (F): CA 56.380 56.380 56.647 -0.267 RESID 545 (F): CB 41.371 41.371 41.316 0.055 RESID 545 (F): H 8.662 8.662 8.023 0.639 RESID 546 (D): N 121.001 121.001 122.223 -1.222 RESID 546 (D): HA 5.019 5.019 4.790 0.229 RESID 546 (D): C 178.950 178.950 176.146 2.804 RESID 546 (D): CA 52.045 52.045 53.353 -1.308 RESID 546 (D): CB 43.129 43.129 42.248 0.881 RESID 546 (D): H 9.219 9.219 8.555 0.664 RESID 547 (L): N 126.156 126.156 122.281 3.875 RESID 547 (L): HA 4.104 4.104 4.520 -0.416 RESID 547 (L): C 178.679 178.679 178.674 0.005 RESID 547 (L): CA 58.272 58.272 57.405 0.867 RESID 547 (L): CB 43.101 43.101 41.860 1.241 RESID 547 (L): H 8.623 8.623 8.493 0.130 RESID 548 (C): N 113.743 113.743 117.172 -3.429 RESID 548 (C): HA 4.021 4.021 4.325 -0.304 RESID 548 (C): C 174.884 174.884 175.170 -0.286 RESID 548 (C): CA 61.823 61.823 59.970 1.853 RESID 548 (C): CB 27.228 27.228 26.757 0.471 RESID 548 (C): H 8.820 8.820 8.235 0.585 RESID 549 (S): N 113.613 113.613 113.926 -0.313 RESID 549 (S): HA 4.456 4.456 4.452 0.004 RESID 549 (S): C 173.519 173.519 174.838 -1.319 RESID 549 (S): CA 58.515 58.515 58.648 -0.133 RESID 549 (S): CB 64.459 64.459 63.292 1.167 RESID 549 (S): H 7.720 7.720 7.341 0.379 RESID 550 (L): N 118.126 118.126 123.802 -5.676 RESID 550 (L): HA 4.471 4.471 4.457 0.014 RESID 550 (L): C 176.903 176.903 176.338 0.565 RESID 550 (L): CA 53.498 53.498 55.127 -1.629 RESID 550 (L): CB 43.619 43.619 42.824 0.795 RESID 550 (L): H 6.779 6.779 7.662 -0.883 RESID 551 (D): N 121.893 121.893 122.128 -0.235 RESID 551 (D): HA 4.665 4.665 4.772 -0.107 RESID 551 (D): C 176.382 176.382 177.404 -1.022 RESID 551 (D): CA 53.535 53.535 53.894 -0.359 RESID 551 (D): CB 42.051 42.051 42.671 -0.620 RESID 551 (D): H 9.082 9.082 8.535 0.547 RESID 552 (K): N 121.414 121.414 122.622 -1.208 RESID 552 (K): HA 4.149 4.149 4.037 0.112 RESID 552 (K): C 179.021 179.021 178.694 0.327 RESID 552 (K): CA 60.233 60.233 60.525 -0.291 RESID 552 (K): CB 32.495 32.495 31.828 0.667 RESID 552 (K): H 8.601 8.601 8.851 -0.250 RESID 553 (T): N 113.449 113.449 112.759 0.690 RESID 553 (T): HA 3.910 3.910 4.173 -0.263 RESID 553 (T): C 177.036 177.036 176.881 0.155 RESID 553 (T): CA 66.065 66.065 65.901 0.164 RESID 553 (T): CB 68.436 68.436 68.294 0.142 RESID 553 (T): H 8.244 8.244 8.318 -0.074 RESID 554 (T): N 120.799 120.799 118.448 2.351 RESID 554 (T): HA 3.828 3.828 4.242 -0.414 RESID 554 (T): C 176.156 176.156 176.439 -0.283 RESID 554 (T): CA 66.779 66.779 65.808 0.971 RESID 554 (T): CB 67.976 67.976 68.914 -0.938 RESID 554 (T): H 7.862 7.862 8.055 -0.193 RESID 555 (V): N 122.618 122.618 122.547 0.071 RESID 555 (V): HA 3.366 3.366 3.668 -0.302 RESID 555 (V): C 177.296 177.296 177.633 -0.337 RESID 555 (V): CA 68.041 68.041 66.962 1.079 RESID 555 (V): CB 31.715 31.715 31.060 0.655 RESID 555 (V): H 7.970 7.970 8.798 -0.828 RESID 556 (R): N 118.700 118.700 118.338 0.362 RESID 556 (R): HA 4.420 4.420 4.140 0.280 RESID 556 (R): C 180.076 180.076 179.002 1.074 RESID 556 (R): CA 58.628 58.628 58.955 -0.327 RESID 556 (R): CB 29.147 29.147 29.760 -0.613 RESID 556 (R): H 8.342 8.342 7.665 0.677 RESID 557 (K): N 120.947 120.947 119.531 1.416 RESID 557 (K): HA 3.913 3.913 4.058 -0.145 RESID 557 (K): C 178.774 178.774 178.917 -0.143 RESID 557 (K): CA 59.270 59.270 58.821 0.449 RESID 557 (K): CB 32.075 32.075 32.335 -0.260 RESID 557 (K): H 7.670 7.670 7.463 0.207 RESID 558 (L): N 120.582 120.582 121.789 -1.207 RESID 558 (L): HA 3.704 3.704 4.332 -0.628 RESID 558 (L): C 178.702 178.702 178.337 0.365 RESID 558 (L): CA 58.682 58.682 57.889 0.792 RESID 558 (L): CB 42.744 42.744 41.624 1.120 RESID 558 (L): H 8.166 8.166 8.060 0.106 RESID 559 (Q): N 115.514 115.514 115.849 -0.335 RESID 559 (Q): HA 3.869 3.869 3.981 -0.112 RESID 559 (Q): C 179.502 179.502 178.467 1.035 RESID 559 (Q): CA 59.568 59.568 58.527 1.041 RESID 559 (Q): CB 28.527 28.527 28.603 -0.076 RESID 559 (Q): H 8.441 8.441 8.380 0.061 RESID 560 (S): N 115.703 115.703 115.942 -0.239 RESID 560 (S): HA 4.310 4.310 4.212 0.098 RESID 560 (S): C 176.997 176.997 175.990 1.007 RESID 560 (S): CA 61.535 61.535 60.740 0.795 RESID 560 (S): CB 62.810 62.810 62.668 0.142 RESID 560 (S): H 7.883 7.883 7.543 0.340 RESID 561 (Y): N 121.470 121.470 118.646 2.824 RESID 561 (Y): HA 4.667 4.667 4.309 0.358 RESID 561 (Y): C 178.019 178.019 176.616 1.403 RESID 561 (Y): CA 57.854 57.854 60.663 -2.809 RESID 561 (Y): CB 36.842 36.842 37.806 -0.964 RESID 561 (Y): H 7.856 7.856 7.487 0.369 RESID 562 (L): N 117.382 117.382 117.725 -0.343 RESID 562 (L): HA 4.233 4.233 4.180 0.053 RESID 562 (L): C 178.086 178.086 178.583 -0.497 RESID 562 (L): CA 55.989 55.989 56.600 -0.612 RESID 562 (L): CB 41.606 41.606 41.964 -0.358 RESID 562 (L): H 7.618 7.618 7.344 0.274 RESID 563 (E): N 119.602 119.602 115.620 3.982 RESID 563 (E): HA 4.313 4.313 4.270 0.043 RESID 563 (E): C 177.407 177.407 176.154 1.253 RESID 563 (E): CA 57.577 57.577 56.530 1.047 RESID 563 (E): CB 30.072 30.072 29.891 0.181 RESID 563 (E): H 7.724 7.724 8.186 -0.462 RESID 564 (T): N 112.400 112.400 112.049 0.351 RESID 564 (T): HA 4.416 4.416 4.046 0.370 RESID 564 (T): C 174.998 174.998 174.787 0.211 RESID 564 (T): CA 62.021 62.021 63.280 -1.259 RESID 564 (T): CB 69.690 69.690 67.614 2.076 RESID 564 (T): H 8.019 8.019 7.662 0.357 RESID 565 (S): N 117.680 117.680 120.827 -3.147 RESID 565 (S): HA 4.463 4.463 4.365 0.098 RESID 565 (S): C 175.109 175.109 174.473 0.636 RESID 565 (S): CA 58.814 58.814 58.671 0.143 RESID 565 (S): CB 63.945 63.945 63.155 0.790 RESID 565 (S): H 8.136 8.136 8.601 -0.465 RESID 566 (G): N 111.023 111.023 108.439 2.584 RESID 566 (G): C 174.384 174.384 175.018 -0.634 RESID 566 (G): CA 45.575 45.575 44.940 0.635 RESID 566 (G): H 8.510 8.510 7.536 0.974 RESID 567 (T): N 113.077 113.077 113.639 -0.562 RESID 567 (T): HA 4.405 4.405 4.179 0.226 RESID 567 (T): C 173.995 173.995 173.946 0.049 RESID 567 (T): CA 61.713 61.713 63.906 -2.193 RESID 567 (T): CB 70.013 70.013 68.957 1.056 RESID 567 (T): H 8.061 8.061 8.249 -0.188 N HA C CA CB H RESID 502 (A): -2.749 -0.032 1.431 0.212 -0.321 0.346 RESID 503 (Y): -0.831 0.134 -1.038 -0.908 0.499 -0.453 RESID 504 (L): 1.357 0.090 -0.241 -0.492 0.074 -0.087 RESID 505 (D): -0.134 0.069 1.772 0.168 -0.575 0.393 RESID 506 (E): 2.997 -0.020 0.837 1.154 0.134 -0.384 RESID 507 (L): 1.904 -0.296 0.290 0.563 -0.058 0.313 RESID 508 (V): 0.377 -0.035 0.489 0.091 1.352 0.016 RESID 509 (E): 1.739 0.314 -0.877 -0.896 -0.175 -0.614 RESID 510 (L): 1.610 0.110 -0.962 -0.348 0.278 0.389 RESID 511 (H): 1.183 -0.310 -0.850 1.631 1.392 0.218 RESID 512 (R): -1.552 -0.055 1.133 -0.073 -0.003 -0.839 RESID 513 (R): -1.457 0.050 0.413 -0.610 0.530 -0.596 RESID 514 (L): -0.803 0.042 -0.642 -0.056 0.038 -0.019 RESID 515 (M): -3.138 0.217 0.822 -1.024 -1.152 -0.262 RESID 516 (T): -2.410 -0.050 0.421 0.613 0.423 -0.492 RESID 517 (L): 0.167 -0.172 1.051 1.238 0.409 -0.425 RESID 518 (R): -1.498 0.214 -0.118 -0.931 1.406 0.431 RESID 519 (E): 0.134 0.121 -0.527 0.912 1.162 -1.060 RESID 520 (R): 0.724 -0.052 0.573 1.830 0.823 0.510 RESID 521 (H): -3.218 0.130 0.636 0.380 -1.367 0.799 RESID 522 (I): 0.806 -0.033 0.445 1.605 0.726 -0.943 RESID 523 (L): -0.798 0.038 -0.837 -0.168 0.326 0.326 RESID 524 (Q): -1.006 -0.188 -0.339 -0.612 0.505 -0.147 RESID 525 (Q): -1.295 0.009 0.863 0.776 0.487 -0.247 RESID 526 (I): -0.040 -0.020 -0.950 1.156 -0.053 -0.125 RESID 527 (V): -0.580 -0.300 -0.996 -0.021 0.091 0.463 RESID 528 (N): 2.233 -0.113 0.245 0.218 -0.494 0.526 RESID 529 (L): -0.902 0.007 1.009 0.426 0.994 -0.055 RESID 530 (I): 3.000 -0.151 2.841 -2.702 -2.781 0.530 RESID 531 (E): 2.326 -0.024 0.366 0.263 -2.001 0.977 RESID 532 (E): -1.890 -0.147 -0.384 0.252 0.582 -0.823 RESID 533 (T): -3.629 0.218 0.383 0.411 2.012 0.128 RESID 534 (G): -3.050 ----- -0.525 0.694 ----- -0.239 RESID 535 (H): -1.285 0.127 -1.274 0.188 -0.014 0.622 RESID 536 (F): -0.879 0.409 -0.319 -0.800 0.687 -0.100 RESID 537 (H): -3.166 -0.273 -1.626 -0.672 -0.426 0.729 RESID 538 (I): -3.377 0.514 1.142 -1.171 -0.065 0.026 RESID 539 (T): -2.646 0.083 -0.165 0.149 0.213 0.647 RESID 540 (N): -5.505 0.052 2.239 0.600 0.481 -0.224 RESID 541 (T): -11.917 -0.097 2.647 -0.265 1.878 -0.231 RESID 542 (T): 0.358 0.664 -2.166 -0.915 2.056 0.126 RESID 543 (F): 0.555 -0.141 -0.898 0.831 0.513 0.817 RESID 544 (D): -0.233 1.066 1.423 -0.671 0.061 0.632 RESID 545 (F): -2.842 0.124 -1.646 -0.267 0.055 0.639 RESID 546 (D): -1.222 0.229 2.804 -1.308 0.881 0.664 RESID 547 (L): 3.875 -0.416 0.005 0.867 1.241 0.130 RESID 548 (C): -3.429 -0.304 -0.286 1.853 0.471 0.585 RESID 549 (S): -0.313 0.004 -1.319 -0.133 1.167 0.379 RESID 550 (L): -5.676 0.014 0.565 -1.629 0.795 -0.883 RESID 551 (D): -0.235 -0.107 -1.022 -0.359 -0.620 0.547 RESID 552 (K): -1.208 0.112 0.327 -0.291 0.667 -0.250 RESID 553 (T): 0.690 -0.263 0.155 0.164 0.142 -0.074 RESID 554 (T): 2.351 -0.414 -0.283 0.971 -0.938 -0.193 RESID 555 (V): 0.071 -0.302 -0.337 1.079 0.655 -0.828 RESID 556 (R): 0.362 0.280 1.074 -0.327 -0.613 0.677 RESID 557 (K): 1.416 -0.145 -0.143 0.449 -0.260 0.207 RESID 558 (L): -1.207 -0.628 0.365 0.792 1.120 0.106 RESID 559 (Q): -0.335 -0.112 1.035 1.041 -0.076 0.061 RESID 560 (S): -0.239 0.098 1.007 0.795 0.142 0.340 RESID 561 (Y): 2.824 0.358 1.403 -2.809 -0.964 0.369 RESID 562 (L): -0.343 0.053 -0.497 -0.612 -0.358 0.274 RESID 563 (E): 3.982 0.043 1.253 1.047 0.181 -0.462 RESID 564 (T): 0.351 0.370 0.211 -1.259 2.076 0.357 RESID 565 (S): -3.147 0.098 0.636 0.143 0.790 -0.465 RESID 566 (G): 2.584 ----- -0.634 0.635 ----- 0.974 RESID 567 (T): -0.562 0.226 0.049 -2.193 1.056 -0.188 DATA CS_STAT_INFO N RMS: 2.658 ppm Count: 67 Average Difference: 0.521 +/- 2.626 ppm DATA CS_STAT_INFO HA RMS: 0.275 ppm Count: 69 Average Difference: -0.041 +/- 0.273 ppm DATA CS_STAT_INFO C RMS: 1.062 ppm Count: 67 Average Difference: -0.183 +/- 1.054 ppm DATA CS_STAT_INFO CA RMS: 0.996 ppm Count: 67 Average Difference: -0.053 +/- 1.002 ppm DATA CS_STAT_INFO CB RMS: 0.925 ppm Count: 65 Average Difference: -0.287 +/- 0.886 ppm DATA CS_STAT_INFO HN RMS: 0.501 ppm Count: 67 Average Difference: -0.069 +/- 0.500 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 119.566 5.849 RESID 501 (K): HA 4.007 4.007 4.218 -0.211 RESID 501 (K): C 177.113 177.113 178.115 -1.002 RESID 501 (K): CA 59.115 59.115 57.603 1.512 RESID 501 (K): CB 32.793 32.793 32.619 0.174 RESID 501 (K): H 8.677 8.677 8.464 0.213 RESID 502 (A): N 120.718 120.718 121.746 -1.028 RESID 502 (A): HA 4.240 4.240 4.266 -0.026 RESID 502 (A): C 180.345 180.345 178.721 1.624 RESID 502 (A): CA 54.738 54.738 54.158 0.580 RESID 502 (A): CB 18.172 18.172 18.347 -0.175 RESID 502 (A): H 8.382 8.382 8.117 0.265 RESID 503 (Y): N 120.200 120.200 120.519 -0.319 RESID 503 (Y): HA 4.543 4.543 4.081 0.462 RESID 503 (Y): C 177.235 177.235 177.650 -0.415 RESID 503 (Y): CA 60.020 60.020 61.261 -1.242 RESID 503 (Y): CB 38.707 38.707 38.307 0.400 RESID 503 (Y): H 7.817 7.817 7.613 0.204 RESID 504 (L): N 120.133 120.133 117.951 2.182 RESID 504 (L): HA 3.857 3.857 3.899 -0.042 RESID 504 (L): C 178.616 178.616 179.606 -0.990 RESID 504 (L): CA 58.200 58.200 58.420 -0.220 RESID 504 (L): CB 41.066 41.066 41.247 -0.181 RESID 504 (L): H 8.175 8.175 8.210 -0.035 RESID 505 (D): N 117.709 117.709 119.322 -1.613 RESID 505 (D): HA 4.307 4.307 4.282 0.025 RESID 505 (D): C 179.849 179.849 178.363 1.486 RESID 505 (D): CA 57.578 57.578 57.279 0.299 RESID 505 (D): CB 39.811 39.811 40.427 -0.616 RESID 505 (D): H 8.308 8.308 7.864 0.444 RESID 506 (E): N 121.244 121.244 117.913 3.331 RESID 506 (E): HA 4.038 4.038 4.053 -0.015 RESID 506 (E): C 179.957 179.957 179.296 0.661 RESID 506 (E): CA 59.786 59.786 58.757 1.029 RESID 506 (E): CB 29.644 29.644 29.310 0.334 RESID 506 (E): H 7.657 7.657 7.970 -0.313 RESID 507 (L): N 121.550 121.550 118.906 2.644 RESID 507 (L): HA 3.860 3.860 4.280 -0.420 RESID 507 (L): C 178.973 178.973 178.837 0.136 RESID 507 (L): CA 57.925 57.925 57.264 0.661 RESID 507 (L): CB 41.882 41.882 41.816 0.066 RESID 507 (L): H 8.255 8.255 8.230 0.025 RESID 508 (V): N 121.174 121.174 121.072 0.102 RESID 508 (V): HA 3.522 3.522 3.571 -0.049 RESID 508 (V): C 178.831 178.831 177.720 1.111 RESID 508 (V): CA 67.098 67.098 67.693 -0.595 RESID 508 (V): CB 31.988 31.988 31.163 0.826 RESID 508 (V): H 8.679 8.679 7.988 0.691 RESID 509 (E): N 120.516 120.516 119.531 0.985 RESID 509 (E): HA 4.286 4.286 3.957 0.329 RESID 509 (E): C 178.354 178.354 179.235 -0.881 RESID 509 (E): CA 58.837 58.837 59.951 -1.114 RESID 509 (E): CB 28.859 28.859 29.605 -0.746 RESID 509 (E): H 7.534 7.534 7.805 -0.271 RESID 510 (L): N 121.442 121.442 119.191 2.251 RESID 510 (L): HA 4.141 4.141 4.030 0.111 RESID 510 (L): C 177.961 177.961 179.013 -1.052 RESID 510 (L): CA 57.722 57.722 58.016 -0.294 RESID 510 (L): CB 41.776 41.776 40.833 0.943 RESID 510 (L): H 8.018 8.018 7.599 0.419 RESID 511 (H): N 119.858 119.858 119.358 0.500 RESID 511 (H): HA 3.708 3.708 4.067 -0.359 RESID 511 (H): C 176.325 176.325 177.246 -0.921 RESID 511 (H): CA 62.252 62.252 60.492 1.760 RESID 511 (H): CB 31.459 31.459 29.808 1.651 RESID 511 (H): H 9.028 9.028 8.901 0.127 RESID 512 (R): N 117.523 117.523 119.102 -1.579 RESID 512 (R): HA 3.859 3.859 3.812 0.047 RESID 512 (R): C 179.801 179.801 178.497 1.304 RESID 512 (R): CA 59.584 59.584 58.690 0.894 RESID 512 (R): CB 30.154 30.154 29.592 0.562 RESID 512 (R): H 7.942 7.942 8.579 -0.637 RESID 513 (R): N 117.870 117.870 119.581 -1.711 RESID 513 (R): HA 4.041 4.041 4.002 0.039 RESID 513 (R): C 179.852 179.852 178.923 0.929 RESID 513 (R): CA 58.766 58.766 59.359 -0.593 RESID 513 (R): CB 30.582 30.582 29.603 0.979 RESID 513 (R): H 7.845 7.845 8.126 -0.281 RESID 514 (L): N 119.343 119.343 119.067 0.276 RESID 514 (L): HA 4.031 4.031 3.934 0.097 RESID 514 (L): C 178.922 178.922 178.598 0.324 RESID 514 (L): CA 57.671 57.671 57.820 -0.149 RESID 514 (L): CB 41.926 41.926 41.748 0.178 RESID 514 (L): H 8.753 8.753 8.326 0.427 RESID 515 (M): N 115.167 115.167 116.403 -1.236 RESID 515 (M): HA 4.397 4.397 3.955 0.442 RESID 515 (M): C 177.921 177.921 177.967 -0.046 RESID 515 (M): CA 56.895 56.895 58.444 -1.549 RESID 515 (M): CB 31.659 31.659 32.966 -1.307 RESID 515 (M): H 7.810 7.810 8.012 -0.202 RESID 516 (T): N 106.551 106.551 109.623 -3.072 RESID 516 (T): HA 4.441 4.441 4.283 0.158 RESID 516 (T): C 174.390 174.390 175.505 -1.115 RESID 516 (T): CA 61.133 61.133 62.790 -1.657 RESID 516 (T): CB 69.787 69.787 69.696 0.091 RESID 516 (T): H 7.269 7.269 7.605 -0.336 RESID 517 (L): N 123.805 123.805 124.298 -0.493 RESID 517 (L): HA 4.283 4.283 4.142 0.141 RESID 517 (L): C 177.241 177.241 176.563 0.678 RESID 517 (L): CA 56.137 56.137 56.083 0.054 RESID 517 (L): CB 42.974 42.974 42.508 0.466 RESID 517 (L): H 7.036 7.036 7.856 -0.820 RESID 518 (R): N 122.669 122.669 125.264 -2.595 RESID 518 (R): HA 4.598 4.598 4.314 0.284 RESID 518 (R): C 175.915 175.915 175.679 0.236 RESID 518 (R): CA 54.831 54.831 56.023 -1.192 RESID 518 (R): CB 32.442 32.442 30.884 1.558 RESID 518 (R): H 9.040 9.040 8.292 0.748 RESID 519 (E): N 121.385 121.385 119.822 1.563 RESID 519 (E): HA 4.295 4.295 4.291 0.004 RESID 519 (E): C 177.016 177.016 177.118 -0.102 RESID 519 (E): CA 57.380 57.380 55.912 1.468 RESID 519 (E): CB 30.017 30.017 29.274 0.743 RESID 519 (E): H 7.172 7.172 8.012 -0.840 RESID 520 (R): N 128.171 128.171 128.029 0.142 RESID 520 (R): HA 3.811 3.811 3.962 -0.151 RESID 520 (R): C 177.930 177.930 177.362 0.568 RESID 520 (R): CA 60.867 60.867 58.844 2.023 RESID 520 (R): CB 30.187 30.187 29.748 0.439 RESID 520 (R): H 8.918 8.918 8.325 0.593 RESID 521 (H): N 116.808 116.808 119.746 -2.938 RESID 521 (H): HA 4.402 4.402 4.278 0.124 RESID 521 (H): C 177.637 177.637 176.879 0.758 RESID 521 (H): CA 59.645 59.645 58.873 0.772 RESID 521 (H): CB 28.425 28.425 29.945 -1.520 RESID 521 (H): H 9.073 9.073 8.365 0.708 RESID 522 (I): N 119.592 119.592 118.162 1.430 RESID 522 (I): HA 3.896 3.896 3.839 0.057 RESID 522 (I): C 177.866 177.866 177.517 0.349 RESID 522 (I): CA 63.397 63.397 61.801 1.596 RESID 522 (I): CB 37.650 37.650 37.380 0.270 RESID 522 (I): H 7.088 7.088 7.471 -0.383 RESID 523 (L): N 119.719 119.719 119.945 -0.226 RESID 523 (L): HA 3.819 3.819 3.708 0.111 RESID 523 (L): C 178.379 178.379 179.219 -0.840 RESID 523 (L): CA 58.386 58.386 57.895 0.491 RESID 523 (L): CB 41.318 41.318 40.748 0.570 RESID 523 (L): H 7.905 7.905 7.424 0.481 RESID 524 (Q): N 116.700 116.700 118.134 -1.434 RESID 524 (Q): HA 3.552 3.552 3.730 -0.178 RESID 524 (Q): C 177.441 177.441 177.864 -0.423 RESID 524 (Q): CA 58.259 58.259 58.911 -0.652 RESID 524 (Q): CB 29.097 29.097 28.656 0.441 RESID 524 (Q): H 8.265 8.265 8.357 -0.092 RESID 525 (Q): N 117.608 117.608 118.689 -1.081 RESID 525 (Q): HA 3.777 3.777 3.753 0.024 RESID 525 (Q): C 179.278 179.278 178.314 0.964 RESID 525 (Q): CA 58.986 58.986 57.854 1.132 RESID 525 (Q): CB 28.545 28.545 27.634 0.911 RESID 525 (Q): H 7.300 7.300 7.487 -0.187 RESID 526 (I): N 119.883 119.883 119.763 0.120 RESID 526 (I): HA 3.434 3.434 3.342 0.092 RESID 526 (I): C 176.638 176.638 177.510 -0.872 RESID 526 (I): CA 66.116 66.116 64.878 1.238 RESID 526 (I): CB 37.581 37.581 37.514 0.067 RESID 526 (I): H 8.039 8.039 7.672 0.367 RESID 527 (V): N 119.535 119.535 119.605 -0.070 RESID 527 (V): HA 2.791 2.791 2.915 -0.124 RESID 527 (V): C 176.957 176.957 177.581 -0.624 RESID 527 (V): CA 66.371 66.371 66.579 -0.208 RESID 527 (V): CB 30.623 30.623 30.856 -0.233 RESID 527 (V): H 8.052 8.052 7.483 0.569 RESID 528 (N): N 117.957 117.957 115.510 2.447 RESID 528 (N): HA 4.138 4.138 4.299 -0.161 RESID 528 (N): C 178.148 178.148 177.716 0.432 RESID 528 (N): CA 55.696 55.696 55.421 0.275 RESID 528 (N): CB 37.192 37.192 37.739 -0.547 RESID 528 (N): H 8.172 8.172 7.600 0.572 RESID 529 (L): N 120.654 120.654 121.559 -0.905 RESID 529 (L): HA 4.166 4.166 4.147 0.019 RESID 529 (L): C 178.908 178.908 178.063 0.845 RESID 529 (L): CA 57.870 57.870 57.639 0.231 RESID 529 (L): CB 42.512 42.512 41.754 0.758 RESID 529 (L): H 7.666 7.666 7.740 -0.074 RESID 530 (I): N 117.213 117.213 115.478 1.735 RESID 530 (I): HA 3.677 3.677 3.914 -0.237 RESID 530 (I): C 180.762 180.762 179.132 1.630 RESID 530 (I): CA 61.592 61.592 64.272 -2.680 RESID 530 (I): CB 34.726 34.726 37.866 -3.140 RESID 530 (I): H 8.543 8.543 7.752 0.791 RESID 531 (E): N 124.050 124.050 121.284 2.766 RESID 531 (E): HA 3.940 3.940 3.766 0.174 RESID 531 (E): C 178.698 178.698 178.518 0.180 RESID 531 (E): CA 59.763 59.763 59.940 -0.176 RESID 531 (E): CB 27.691 27.691 29.190 -1.499 RESID 531 (E): H 9.276 9.276 8.699 0.577 RESID 532 (E): N 116.396 116.396 116.958 -0.562 RESID 532 (E): HA 3.995 3.995 4.172 -0.177 RESID 532 (E): C 178.030 178.030 178.308 -0.278 RESID 532 (E): CA 58.903 58.903 58.929 -0.026 RESID 532 (E): CB 29.666 29.666 29.396 0.270 RESID 532 (E): H 7.003 7.003 7.802 -0.799 RESID 533 (T): N 107.227 107.227 114.084 -6.857 RESID 533 (T): HA 4.328 4.328 4.214 0.114 RESID 533 (T): C 176.559 176.559 176.082 0.477 RESID 533 (T): CA 63.112 63.112 64.351 -1.239 RESID 533 (T): CB 71.513 71.513 69.602 1.911 RESID 533 (T): H 7.611 7.611 8.253 -0.642 RESID 534 (G): N 106.448 106.448 107.971 -1.523 RESID 534 (G): C 174.199 174.199 174.159 0.040 RESID 534 (G): CA 45.527 45.527 45.049 0.478 RESID 534 (G): H 7.618 7.618 8.176 -0.558 RESID 535 (H): N 121.292 121.292 124.738 -3.446 RESID 535 (H): HA 4.909 4.909 4.651 0.258 RESID 535 (H): C 172.641 172.641 173.553 -0.912 RESID 535 (H): CA 53.806 53.806 55.180 -1.374 RESID 535 (H): CB 27.013 27.013 27.581 -0.568 RESID 535 (H): H 8.430 8.430 8.572 -0.142 RESID 536 (F): N 115.908 115.908 119.442 -3.534 RESID 536 (F): HA 5.282 5.282 5.029 0.253 RESID 536 (F): C 173.438 173.438 173.768 -0.330 RESID 536 (F): CA 55.736 55.736 56.539 -0.803 RESID 536 (F): CB 42.099 42.099 41.098 1.001 RESID 536 (F): H 7.173 7.173 7.378 -0.205 RESID 537 (H): N 117.767 117.767 117.104 0.663 RESID 537 (H): HA 4.667 4.667 5.032 -0.365 RESID 537 (H): C 172.182 172.182 174.087 -1.905 RESID 537 (H): CA 55.264 55.264 54.755 0.509 RESID 537 (H): CB 32.118 32.118 30.602 1.516 RESID 537 (H): H 9.185 9.185 8.270 0.915 RESID 538 (I): N 123.861 123.861 125.652 -1.791 RESID 538 (I): HA 4.986 4.986 4.282 0.704 RESID 538 (I): C 176.686 176.686 176.298 0.388 RESID 538 (I): CA 60.271 60.271 61.073 -0.802 RESID 538 (I): CB 39.400 39.400 38.023 1.377 RESID 538 (I): H 8.649 8.649 8.614 0.035 RESID 539 (T): N 119.438 119.438 121.263 -1.825 RESID 539 (T): HA 4.726 4.726 4.448 0.278 RESID 539 (T): C 173.788 173.788 176.260 -2.472 RESID 539 (T): CA 60.256 60.256 61.171 -0.915 RESID 539 (T): CB 70.391 70.391 70.020 0.371 RESID 539 (T): H 9.118 9.118 8.259 0.859 RESID 540 (N): N 114.191 114.191 117.947 -3.756 RESID 540 (N): HA 4.542 4.542 4.540 0.002 RESID 540 (N): C 176.815 176.815 175.328 1.487 RESID 540 (N): CA 56.202 56.202 55.148 1.054 RESID 540 (N): CB 38.371 38.371 38.619 -0.248 RESID 540 (N): H 8.569 8.569 8.681 -0.112 RESID 541 (T): N 102.711 102.711 113.821 -11.110 RESID 541 (T): HA 4.688 4.688 4.516 0.172 RESID 541 (T): C 175.793 175.793 172.883 2.910 RESID 541 (T): CA 61.897 61.897 61.831 0.066 RESID 541 (T): CB 71.614 71.614 69.048 2.566 RESID 541 (T): H 7.913 7.913 8.294 -0.381 RESID 542 (T): N 115.756 115.756 116.286 -0.530 RESID 542 (T): HA 5.196 5.196 4.462 0.734 RESID 542 (T): C 170.174 170.174 172.446 -2.272 RESID 542 (T): CA 61.241 61.241 61.812 -0.571 RESID 542 (T): CB 72.559 72.559 70.373 2.186 RESID 542 (T): H 8.164 8.164 8.309 -0.145 RESID 543 (F): N 122.724 122.724 122.750 -0.026 RESID 543 (F): HA 4.754 4.754 4.713 0.041 RESID 543 (F): C 173.268 173.268 173.883 -0.615 RESID 543 (F): CA 57.809 57.809 56.913 0.896 RESID 543 (F): CB 41.077 41.077 40.346 0.731 RESID 543 (F): H 9.363 9.363 8.555 0.808 RESID 544 (D): N 128.063 128.063 128.096 -0.033 RESID 544 (D): HA 6.057 6.057 4.932 1.125 RESID 544 (D): C 175.674 175.674 174.043 1.631 RESID 544 (D): CA 52.913 52.913 52.939 -0.026 RESID 544 (D): CB 42.879 42.879 42.638 0.241 RESID 544 (D): H 8.751 8.751 7.891 0.860 RESID 545 (F): N 114.137 114.137 117.371 -3.234 RESID 545 (F): HA 4.925 4.925 4.923 0.002 RESID 545 (F): C 171.897 171.897 173.578 -1.681 RESID 545 (F): CA 56.380 56.380 56.001 0.379 RESID 545 (F): CB 41.371 41.371 42.004 -0.633 RESID 545 (F): H 8.662 8.662 7.973 0.689 RESID 546 (D): N 121.001 121.001 120.263 0.738 RESID 546 (D): HA 5.019 5.019 4.671 0.348 RESID 546 (D): C 178.950 178.950 176.408 2.542 RESID 546 (D): CA 52.045 52.045 52.884 -0.839 RESID 546 (D): CB 43.129 43.129 42.705 0.424 RESID 546 (D): H 9.219 9.219 8.509 0.710 RESID 547 (L): N 126.156 126.156 120.480 5.676 RESID 547 (L): HA 4.104 4.104 4.433 -0.329 RESID 547 (L): C 178.679 178.679 177.919 0.760 RESID 547 (L): CA 58.272 58.272 56.323 1.949 RESID 547 (L): CB 43.101 43.101 41.470 1.631 RESID 547 (L): H 8.623 8.623 8.648 -0.025 RESID 548 (C): N 113.743 113.743 117.094 -3.351 RESID 548 (C): HA 4.021 4.021 4.327 -0.306 RESID 548 (C): C 174.884 174.884 175.165 -0.281 RESID 548 (C): CA 61.823 61.823 59.083 2.740 RESID 548 (C): CB 27.228 27.228 25.997 1.231 RESID 548 (C): H 8.820 8.820 8.183 0.637 RESID 549 (S): N 113.613 113.613 114.333 -0.720 RESID 549 (S): HA 4.456 4.456 4.294 0.162 RESID 549 (S): C 173.519 173.519 174.309 -0.790 RESID 549 (S): CA 58.515 58.515 58.502 0.013 RESID 549 (S): CB 64.459 64.459 62.634 1.825 RESID 549 (S): H 7.720 7.720 7.314 0.406 RESID 550 (L): N 118.126 118.126 124.256 -6.130 RESID 550 (L): HA 4.471 4.471 4.399 0.072 RESID 550 (L): C 176.903 176.903 176.620 0.283 RESID 550 (L): CA 53.498 53.498 54.435 -0.937 RESID 550 (L): CB 43.619 43.619 42.537 1.082 RESID 550 (L): H 6.779 6.779 7.134 -0.355 RESID 551 (D): N 121.893 121.893 123.443 -1.550 RESID 551 (D): HA 4.665 4.665 4.651 0.014 RESID 551 (D): C 176.382 176.382 177.333 -0.951 RESID 551 (D): CA 53.535 53.535 53.952 -0.417 RESID 551 (D): CB 42.051 42.051 43.442 -1.391 RESID 551 (D): H 9.082 9.082 8.685 0.397 RESID 552 (K): N 121.414 121.414 124.126 -2.712 RESID 552 (K): HA 4.149 4.149 4.164 -0.015 RESID 552 (K): C 179.021 179.021 178.907 0.114 RESID 552 (K): CA 60.233 60.233 59.879 0.354 RESID 552 (K): CB 32.495 32.495 32.686 -0.191 RESID 552 (K): H 8.601 8.601 8.655 -0.054 RESID 553 (T): N 113.449 113.449 113.908 -0.459 RESID 553 (T): HA 3.910 3.910 4.165 -0.255 RESID 553 (T): C 177.036 177.036 176.462 0.574 RESID 553 (T): CA 66.065 66.065 65.808 0.257 RESID 553 (T): CB 68.436 68.436 68.685 -0.249 RESID 553 (T): H 8.244 8.244 7.984 0.260 RESID 554 (T): N 120.799 120.799 117.593 3.206 RESID 554 (T): HA 3.828 3.828 4.243 -0.415 RESID 554 (T): C 176.156 176.156 175.637 0.519 RESID 554 (T): CA 66.779 66.779 66.136 0.643 RESID 554 (T): CB 67.976 67.976 68.731 -0.755 RESID 554 (T): H 7.862 7.862 7.319 0.543 RESID 555 (V): N 122.618 122.618 122.369 0.249 RESID 555 (V): HA 3.366 3.366 3.691 -0.325 RESID 555 (V): C 177.296 177.296 177.713 -0.417 RESID 555 (V): CA 68.041 68.041 66.803 1.238 RESID 555 (V): CB 31.715 31.715 31.037 0.678 RESID 555 (V): H 7.970 7.970 8.842 -0.872 RESID 556 (R): N 118.700 118.700 117.850 0.850 RESID 556 (R): HA 4.420 4.420 4.030 0.390 RESID 556 (R): C 180.076 180.076 178.886 1.190 RESID 556 (R): CA 58.628 58.628 58.822 -0.194 RESID 556 (R): CB 29.147 29.147 29.844 -0.697 RESID 556 (R): H 8.342 8.342 7.671 0.671 RESID 557 (K): N 120.947 120.947 119.522 1.425 RESID 557 (K): HA 3.913 3.913 4.069 -0.156 RESID 557 (K): C 178.774 178.774 178.813 -0.039 RESID 557 (K): CA 59.270 59.270 58.759 0.511 RESID 557 (K): CB 32.075 32.075 32.351 -0.276 RESID 557 (K): H 7.670 7.670 7.425 0.245 RESID 558 (L): N 120.582 120.582 121.838 -1.256 RESID 558 (L): HA 3.704 3.704 4.303 -0.599 RESID 558 (L): C 178.702 178.702 178.731 -0.029 RESID 558 (L): CA 58.682 58.682 57.722 0.960 RESID 558 (L): CB 42.744 42.744 41.629 1.115 RESID 558 (L): H 8.166 8.166 8.145 0.021 RESID 559 (Q): N 115.514 115.514 116.883 -1.369 RESID 559 (Q): HA 3.869 3.869 4.012 -0.143 RESID 559 (Q): C 179.502 179.502 178.460 1.042 RESID 559 (Q): CA 59.568 59.568 58.613 0.955 RESID 559 (Q): CB 28.527 28.527 28.658 -0.131 RESID 559 (Q): H 8.441 8.441 8.299 0.142 RESID 560 (S): N 115.703 115.703 115.946 -0.243 RESID 560 (S): HA 4.310 4.310 4.182 0.128 RESID 560 (S): C 176.997 176.997 176.758 0.239 RESID 560 (S): CA 61.535 61.535 61.223 0.312 RESID 560 (S): CB 62.810 62.810 62.799 0.011 RESID 560 (S): H 7.883 7.883 7.551 0.332 RESID 561 (Y): N 121.470 121.470 121.975 -0.505 RESID 561 (Y): HA 4.667 4.667 4.270 0.397 RESID 561 (Y): C 178.019 178.019 177.558 0.461 RESID 561 (Y): CA 57.854 57.854 61.242 -3.388 RESID 561 (Y): CB 36.842 36.842 38.203 -1.361 RESID 561 (Y): H 7.856 7.856 7.550 0.306 RESID 562 (L): N 117.382 117.382 115.079 2.303 RESID 562 (L): HA 4.233 4.233 4.303 -0.070 RESID 562 (L): C 178.086 178.086 176.510 1.576 RESID 562 (L): CA 55.989 55.989 55.452 0.537 RESID 562 (L): CB 41.606 41.606 42.545 -0.939 RESID 562 (L): H 7.618 7.618 7.263 0.355 RESID 563 (E): N 119.602 119.602 117.023 2.579 RESID 563 (E): HA 4.313 4.313 4.657 -0.344 RESID 563 (E): C 177.407 177.407 175.915 1.492 RESID 563 (E): CA 57.577 57.577 55.029 2.547 RESID 563 (E): CB 30.072 30.072 30.383 -0.311 RESID 563 (E): H 7.724 7.724 7.918 -0.194 RESID 564 (T): N 112.400 112.400 114.986 -2.586 RESID 564 (T): HA 4.416 4.416 4.214 0.202 RESID 564 (T): C 174.998 174.998 174.788 0.210 RESID 564 (T): CA 62.021 62.021 62.748 -0.727 RESID 564 (T): CB 69.690 69.690 69.312 0.378 RESID 564 (T): H 8.019 8.019 8.169 -0.150 RESID 565 (S): N 117.680 117.680 120.939 -3.259 RESID 565 (S): HA 4.463 4.463 4.500 -0.037 RESID 565 (S): C 175.109 175.109 174.548 0.561 RESID 565 (S): CA 58.814 58.814 58.456 0.358 RESID 565 (S): CB 63.945 63.945 63.895 0.049 RESID 565 (S): H 8.136 8.136 8.369 -0.233 RESID 566 (G): N 111.023 111.023 113.951 -2.928 RESID 566 (G): C 174.384 174.384 174.992 -0.608 RESID 566 (G): CA 45.575 45.575 45.784 -0.209 RESID 566 (G): H 8.510 8.510 8.254 0.256 RESID 567 (T): N 113.077 113.077 114.741 -1.664 RESID 567 (T): HA 4.405 4.405 4.077 0.328 RESID 567 (T): C 173.995 173.995 175.493 -1.498 RESID 567 (T): CA 61.713 61.713 62.943 -1.230 RESID 567 (T): CB 70.013 70.013 68.998 1.015 RESID 567 (T): H 8.061 8.061 8.026 0.035 N HA C CA CB H RESID 502 (A): -1.028 -0.026 1.624 0.580 -0.175 0.265 RESID 503 (Y): -0.319 0.462 -0.415 -1.242 0.400 0.204 RESID 504 (L): 2.182 -0.042 -0.990 -0.220 -0.181 -0.035 RESID 505 (D): -1.613 0.025 1.486 0.299 -0.616 0.444 RESID 506 (E): 3.331 -0.015 0.661 1.029 0.334 -0.313 RESID 507 (L): 2.644 -0.420 0.136 0.661 0.066 0.025 RESID 508 (V): 0.102 -0.049 1.111 -0.595 0.826 0.691 RESID 509 (E): 0.985 0.329 -0.881 -1.114 -0.746 -0.271 RESID 510 (L): 2.251 0.111 -1.052 -0.294 0.943 0.419 RESID 511 (H): 0.500 -0.359 -0.921 1.760 1.651 0.127 RESID 512 (R): -1.579 0.047 1.304 0.894 0.562 -0.637 RESID 513 (R): -1.711 0.039 0.929 -0.593 0.979 -0.281 RESID 514 (L): 0.276 0.097 0.324 -0.149 0.178 0.427 RESID 515 (M): -1.236 0.442 -0.046 -1.549 -1.307 -0.202 RESID 516 (T): -3.072 0.158 -1.115 -1.657 0.091 -0.336 RESID 517 (L): -0.493 0.141 0.678 0.054 0.466 -0.820 RESID 518 (R): -2.595 0.284 0.236 -1.192 1.558 0.748 RESID 519 (E): 1.563 0.004 -0.102 1.468 0.743 -0.840 RESID 520 (R): 0.142 -0.151 0.568 2.023 0.439 0.593 RESID 521 (H): -2.938 0.124 0.758 0.772 -1.520 0.708 RESID 522 (I): 1.430 0.057 0.349 1.596 0.270 -0.383 RESID 523 (L): -0.226 0.111 -0.840 0.491 0.570 0.481 RESID 524 (Q): -1.434 -0.178 -0.423 -0.652 0.441 -0.092 RESID 525 (Q): -1.081 0.024 0.964 1.132 0.911 -0.187 RESID 526 (I): 0.120 0.092 -0.872 1.238 0.067 0.367 RESID 527 (V): -0.070 -0.124 -0.624 -0.208 -0.233 0.569 RESID 528 (N): 2.447 -0.161 0.432 0.275 -0.547 0.572 RESID 529 (L): -0.905 0.019 0.845 0.231 0.758 -0.074 RESID 530 (I): 1.735 -0.237 1.630 -2.680 -3.140 0.791 RESID 531 (E): 2.766 0.174 0.180 -0.176 -1.499 0.577 RESID 532 (E): -0.562 -0.177 -0.278 -0.026 0.270 -0.799 RESID 533 (T): -6.857 0.114 0.477 -1.239 1.911 -0.642 RESID 534 (G): -1.523 ----- 0.040 0.478 ----- -0.558 RESID 535 (H): -3.446 0.258 -0.912 -1.374 -0.568 -0.142 RESID 536 (F): -3.534 0.253 -0.330 -0.803 1.001 -0.205 RESID 537 (H): 0.663 -0.365 -1.905 0.509 1.516 0.915 RESID 538 (I): -1.791 0.704 0.388 -0.802 1.377 0.035 RESID 539 (T): -1.825 0.278 -2.472 -0.915 0.371 0.859 RESID 540 (N): -3.756 0.002 1.487 1.054 -0.248 -0.112 RESID 541 (T): -11.110 0.172 2.910 0.066 2.566 -0.381 RESID 542 (T): -0.530 0.734 -2.272 -0.571 2.186 -0.145 RESID 543 (F): -0.026 0.041 -0.615 0.896 0.731 0.808 RESID 544 (D): -0.033 1.125 1.631 -0.026 0.241 0.860 RESID 545 (F): -3.234 0.002 -1.681 0.379 -0.633 0.689 RESID 546 (D): 0.738 0.348 2.542 -0.839 0.424 0.710 RESID 547 (L): 5.676 -0.329 0.760 1.949 1.631 -0.025 RESID 548 (C): -3.351 -0.306 -0.281 2.740 1.231 0.637 RESID 549 (S): -0.720 0.162 -0.790 0.013 1.825 0.406 RESID 550 (L): -6.130 0.072 0.283 -0.937 1.082 -0.355 RESID 551 (D): -1.550 0.014 -0.951 -0.417 -1.391 0.397 RESID 552 (K): -2.712 -0.015 0.114 0.354 -0.191 -0.054 RESID 553 (T): -0.459 -0.255 0.574 0.257 -0.249 0.260 RESID 554 (T): 3.206 -0.415 0.519 0.643 -0.755 0.543 RESID 555 (V): 0.249 -0.325 -0.417 1.238 0.678 -0.872 RESID 556 (R): 0.850 0.390 1.190 -0.194 -0.697 0.671 RESID 557 (K): 1.425 -0.156 -0.039 0.511 -0.276 0.245 RESID 558 (L): -1.256 -0.599 -0.029 0.960 1.115 0.021 RESID 559 (Q): -1.369 -0.143 1.042 0.955 -0.131 0.142 RESID 560 (S): -0.243 0.128 0.239 0.312 0.011 0.332 RESID 561 (Y): -0.505 0.397 0.461 -3.388 -1.361 0.306 RESID 562 (L): 2.303 -0.070 1.576 0.537 -0.939 0.355 RESID 563 (E): 2.579 -0.344 1.492 2.547 -0.311 -0.194 RESID 564 (T): -2.586 0.202 0.210 -0.727 0.378 -0.150 RESID 565 (S): -3.259 -0.037 0.561 0.358 0.049 -0.233 RESID 566 (G): -2.928 ----- -0.608 -0.209 ----- 0.256 RESID 567 (T): -1.664 0.328 -1.498 -1.230 1.015 0.035 DATA CS_STAT_INFO N RMS: 2.741 ppm Count: 67 Average Difference: 0.616 +/- 2.691 ppm DATA CS_STAT_INFO HA RMS: 0.295 ppm Count: 69 Average Difference: -0.056 +/- 0.292 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 67 Average Difference: -0.125 +/- 1.067 ppm DATA CS_STAT_INFO CA RMS: 1.126 ppm Count: 67 Average Difference: -0.101 +/- 1.130 ppm DATA CS_STAT_INFO CB RMS: 1.025 ppm Count: 65 Average Difference: -0.251 +/- 1.002 ppm DATA CS_STAT_INFO HN RMS: 0.482 ppm Count: 67 Average Difference: -0.125 +/- 0.469 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 121.830 3.585 RESID 501 (K): HA 4.007 4.007 4.262 -0.255 RESID 501 (K): C 177.113 177.113 178.055 -0.942 RESID 501 (K): CA 59.115 59.115 56.790 2.325 RESID 501 (K): CB 32.793 32.793 32.661 0.132 RESID 501 (K): H 8.677 8.677 8.527 0.150 RESID 502 (A): N 120.718 120.718 123.151 -2.433 RESID 502 (A): HA 4.240 4.240 4.060 0.180 RESID 502 (A): C 180.345 180.345 179.071 1.274 RESID 502 (A): CA 54.738 54.738 55.056 -0.318 RESID 502 (A): CB 18.172 18.172 18.321 -0.149 RESID 502 (A): H 8.382 8.382 8.189 0.193 RESID 503 (Y): N 120.200 120.200 119.461 0.739 RESID 503 (Y): HA 4.543 4.543 4.151 0.392 RESID 503 (Y): C 177.235 177.235 177.776 -0.541 RESID 503 (Y): CA 60.020 60.020 60.892 -0.872 RESID 503 (Y): CB 38.707 38.707 38.227 0.480 RESID 503 (Y): H 7.817 7.817 8.028 -0.211 RESID 504 (L): N 120.133 120.133 118.607 1.526 RESID 504 (L): HA 3.857 3.857 3.844 0.013 RESID 504 (L): C 178.616 178.616 179.096 -0.480 RESID 504 (L): CA 58.200 58.200 58.384 -0.184 RESID 504 (L): CB 41.066 41.066 41.335 -0.269 RESID 504 (L): H 8.175 8.175 8.175 0.000 RESID 505 (D): N 117.709 117.709 118.420 -0.711 RESID 505 (D): HA 4.307 4.307 4.279 0.028 RESID 505 (D): C 179.849 179.849 178.552 1.297 RESID 505 (D): CA 57.578 57.578 57.738 -0.160 RESID 505 (D): CB 39.811 39.811 40.638 -0.827 RESID 505 (D): H 8.308 8.308 8.317 -0.009 RESID 506 (E): N 121.244 121.244 117.834 3.410 RESID 506 (E): HA 4.038 4.038 4.153 -0.115 RESID 506 (E): C 179.957 179.957 178.993 0.964 RESID 506 (E): CA 59.786 59.786 58.626 1.160 RESID 506 (E): CB 29.644 29.644 29.438 0.206 RESID 506 (E): H 7.657 7.657 8.146 -0.489 RESID 507 (L): N 121.550 121.550 119.852 1.698 RESID 507 (L): HA 3.860 3.860 4.254 -0.394 RESID 507 (L): C 178.973 178.973 178.934 0.039 RESID 507 (L): CA 57.925 57.925 57.286 0.639 RESID 507 (L): CB 41.882 41.882 41.907 -0.025 RESID 507 (L): H 8.255 8.255 8.072 0.183 RESID 508 (V): N 121.174 121.174 121.263 -0.089 RESID 508 (V): HA 3.522 3.522 3.484 0.038 RESID 508 (V): C 178.831 178.831 177.961 0.870 RESID 508 (V): CA 67.098 67.098 67.875 -0.777 RESID 508 (V): CB 31.988 31.988 31.504 0.484 RESID 508 (V): H 8.679 8.679 8.704 -0.025 RESID 509 (E): N 120.516 120.516 118.828 1.688 RESID 509 (E): HA 4.286 4.286 3.939 0.347 RESID 509 (E): C 178.354 178.354 178.959 -0.605 RESID 509 (E): CA 58.837 58.837 59.681 -0.844 RESID 509 (E): CB 28.859 28.859 29.490 -0.631 RESID 509 (E): H 7.534 7.534 8.056 -0.522 RESID 510 (L): N 121.442 121.442 120.122 1.320 RESID 510 (L): HA 4.141 4.141 4.006 0.135 RESID 510 (L): C 177.961 177.961 178.523 -0.562 RESID 510 (L): CA 57.722 57.722 57.926 -0.204 RESID 510 (L): CB 41.776 41.776 41.886 -0.111 RESID 510 (L): H 8.018 8.018 7.578 0.440 RESID 511 (H): N 119.858 119.858 119.029 0.829 RESID 511 (H): HA 3.708 3.708 4.045 -0.337 RESID 511 (H): C 176.325 176.325 177.043 -0.718 RESID 511 (H): CA 62.252 62.252 60.627 1.625 RESID 511 (H): CB 31.459 31.459 29.855 1.604 RESID 511 (H): H 9.028 9.028 8.946 0.082 RESID 512 (R): N 117.523 117.523 119.622 -2.099 RESID 512 (R): HA 3.859 3.859 3.880 -0.021 RESID 512 (R): C 179.801 179.801 178.658 1.143 RESID 512 (R): CA 59.584 59.584 58.848 0.736 RESID 512 (R): CB 30.154 30.154 29.573 0.581 RESID 512 (R): H 7.942 7.942 8.753 -0.811 RESID 513 (R): N 117.870 117.870 119.662 -1.792 RESID 513 (R): HA 4.041 4.041 4.055 -0.014 RESID 513 (R): C 179.852 179.852 178.889 0.963 RESID 513 (R): CA 58.766 58.766 59.270 -0.504 RESID 513 (R): CB 30.582 30.582 29.839 0.743 RESID 513 (R): H 7.845 7.845 8.014 -0.169 RESID 514 (L): N 119.343 119.343 119.434 -0.091 RESID 514 (L): HA 4.031 4.031 3.954 0.077 RESID 514 (L): C 178.922 178.922 178.174 0.748 RESID 514 (L): CA 57.671 57.671 57.620 0.051 RESID 514 (L): CB 41.926 41.926 42.040 -0.114 RESID 514 (L): H 8.753 8.753 8.193 0.560 RESID 515 (M): N 115.167 115.167 115.663 -0.496 RESID 515 (M): HA 4.397 4.397 4.076 0.321 RESID 515 (M): C 177.921 177.921 177.459 0.462 RESID 515 (M): CA 56.895 56.895 57.373 -0.478 RESID 515 (M): CB 31.659 31.659 32.940 -1.281 RESID 515 (M): H 7.810 7.810 8.254 -0.444 RESID 516 (T): N 106.551 106.551 108.908 -2.357 RESID 516 (T): HA 4.441 4.441 4.266 0.175 RESID 516 (T): C 174.390 174.390 175.618 -1.228 RESID 516 (T): CA 61.133 61.133 62.599 -1.466 RESID 516 (T): CB 69.787 69.787 69.764 0.023 RESID 516 (T): H 7.269 7.269 7.538 -0.269 RESID 517 (L): N 123.805 123.805 123.754 0.051 RESID 517 (L): HA 4.283 4.283 4.142 0.141 RESID 517 (L): C 177.241 177.241 176.209 1.032 RESID 517 (L): CA 56.137 56.137 56.107 0.030 RESID 517 (L): CB 42.974 42.974 42.535 0.439 RESID 517 (L): H 7.036 7.036 7.698 -0.662 RESID 518 (R): N 122.669 122.669 121.677 0.992 RESID 518 (R): HA 4.598 4.598 4.380 0.218 RESID 518 (R): C 175.915 175.915 175.200 0.715 RESID 518 (R): CA 54.831 54.831 55.107 -0.276 RESID 518 (R): CB 32.442 32.442 30.722 1.720 RESID 518 (R): H 9.040 9.040 8.362 0.678 RESID 519 (E): N 121.385 121.385 120.666 0.719 RESID 519 (E): HA 4.295 4.295 3.973 0.322 RESID 519 (E): C 177.016 177.016 176.465 0.551 RESID 519 (E): CA 57.380 57.380 56.867 0.513 RESID 519 (E): CB 30.017 30.017 29.074 0.943 RESID 519 (E): H 7.172 7.172 7.948 -0.776 RESID 520 (R): N 128.171 128.171 126.753 1.418 RESID 520 (R): HA 3.811 3.811 3.983 -0.172 RESID 520 (R): C 177.930 177.930 177.822 0.108 RESID 520 (R): CA 60.867 60.867 59.266 1.601 RESID 520 (R): CB 30.187 30.187 30.379 -0.192 RESID 520 (R): H 8.918 8.918 8.835 0.083 RESID 521 (H): N 116.808 116.808 114.733 2.075 RESID 521 (H): HA 4.402 4.402 4.719 -0.317 RESID 521 (H): C 177.637 177.637 177.229 0.408 RESID 521 (H): CA 59.645 59.645 57.521 2.124 RESID 521 (H): CB 28.425 28.425 29.014 -0.589 RESID 521 (H): H 9.073 9.073 7.915 1.158 RESID 522 (I): N 119.592 119.592 121.249 -1.657 RESID 522 (I): HA 3.896 3.896 3.831 0.065 RESID 522 (I): C 177.866 177.866 177.246 0.620 RESID 522 (I): CA 63.397 63.397 61.919 1.478 RESID 522 (I): CB 37.650 37.650 37.671 -0.021 RESID 522 (I): H 7.088 7.088 6.720 0.368 RESID 523 (L): N 119.719 119.719 119.588 0.131 RESID 523 (L): HA 3.819 3.819 3.721 0.098 RESID 523 (L): C 178.379 178.379 179.041 -0.662 RESID 523 (L): CA 58.386 58.386 58.560 -0.174 RESID 523 (L): CB 41.318 41.318 41.237 0.081 RESID 523 (L): H 7.905 7.905 8.034 -0.129 RESID 524 (Q): N 116.700 116.700 116.626 0.074 RESID 524 (Q): HA 3.552 3.552 3.894 -0.342 RESID 524 (Q): C 177.441 177.441 178.228 -0.787 RESID 524 (Q): CA 58.259 58.259 58.671 -0.412 RESID 524 (Q): CB 29.097 29.097 28.287 0.810 RESID 524 (Q): H 8.265 8.265 7.657 0.608 RESID 525 (Q): N 117.608 117.608 118.970 -1.362 RESID 525 (Q): HA 3.777 3.777 3.795 -0.018 RESID 525 (Q): C 179.278 179.278 178.276 1.002 RESID 525 (Q): CA 58.986 58.986 58.218 0.768 RESID 525 (Q): CB 28.545 28.545 27.860 0.684 RESID 525 (Q): H 7.300 7.300 7.450 -0.150 RESID 526 (I): N 119.883 119.883 120.195 -0.312 RESID 526 (I): HA 3.434 3.434 3.322 0.112 RESID 526 (I): C 176.638 176.638 177.746 -1.108 RESID 526 (I): CA 66.116 66.116 65.242 0.874 RESID 526 (I): CB 37.581 37.581 37.594 -0.013 RESID 526 (I): H 8.039 8.039 7.979 0.060 RESID 527 (V): N 119.535 119.535 118.900 0.635 RESID 527 (V): HA 2.791 2.791 2.953 -0.162 RESID 527 (V): C 176.957 176.957 177.412 -0.455 RESID 527 (V): CA 66.371 66.371 66.645 -0.274 RESID 527 (V): CB 30.623 30.623 30.926 -0.303 RESID 527 (V): H 8.052 8.052 7.234 0.818 RESID 528 (N): N 117.957 117.957 115.670 2.287 RESID 528 (N): HA 4.138 4.138 4.272 -0.135 RESID 528 (N): C 178.148 178.148 177.722 0.426 RESID 528 (N): CA 55.696 55.696 55.159 0.537 RESID 528 (N): CB 37.192 37.192 38.281 -1.089 RESID 528 (N): H 8.172 8.172 7.622 0.550 RESID 529 (L): N 120.654 120.654 121.529 -0.875 RESID 529 (L): HA 4.166 4.166 4.124 0.042 RESID 529 (L): C 178.908 178.908 177.950 0.958 RESID 529 (L): CA 57.870 57.870 57.495 0.375 RESID 529 (L): CB 42.512 42.512 41.517 0.995 RESID 529 (L): H 7.666 7.666 7.761 -0.095 RESID 530 (I): N 117.213 117.213 116.494 0.719 RESID 530 (I): HA 3.677 3.677 3.695 -0.018 RESID 530 (I): C 180.762 180.762 177.866 2.896 RESID 530 (I): CA 61.592 61.592 64.939 -3.347 RESID 530 (I): CB 34.726 34.726 37.526 -2.800 RESID 530 (I): H 8.543 8.543 7.874 0.669 RESID 531 (E): N 124.050 124.050 119.989 4.061 RESID 531 (E): HA 3.940 3.940 2.748 1.192 RESID 531 (E): C 178.698 178.698 178.448 0.250 RESID 531 (E): CA 59.763 59.763 59.363 0.400 RESID 531 (E): CB 27.691 27.691 28.937 -1.246 RESID 531 (E): H 9.276 9.276 8.226 1.050 RESID 532 (E): N 116.396 116.396 116.881 -0.485 RESID 532 (E): HA 3.995 3.995 4.106 -0.111 RESID 532 (E): C 178.030 178.030 178.617 -0.587 RESID 532 (E): CA 58.903 58.903 58.585 0.318 RESID 532 (E): CB 29.666 29.666 29.409 0.257 RESID 532 (E): H 7.003 7.003 7.656 -0.653 RESID 533 (T): N 107.227 107.227 109.378 -2.151 RESID 533 (T): HA 4.328 4.328 4.239 0.089 RESID 533 (T): C 176.559 176.559 176.344 0.215 RESID 533 (T): CA 63.112 63.112 63.364 -0.252 RESID 533 (T): CB 71.513 71.513 69.871 1.641 RESID 533 (T): H 7.611 7.611 8.083 -0.472 RESID 534 (G): N 106.448 106.448 109.675 -3.227 RESID 534 (G): C 174.199 174.199 175.760 -1.561 RESID 534 (G): CA 45.527 45.527 45.050 0.477 RESID 534 (G): H 7.618 7.618 8.284 -0.666 RESID 535 (H): N 121.292 121.292 123.937 -2.645 RESID 535 (H): HA 4.909 4.909 4.651 0.258 RESID 535 (H): C 172.641 172.641 173.985 -1.344 RESID 535 (H): CA 53.806 53.806 55.921 -2.115 RESID 535 (H): CB 27.013 27.013 28.177 -1.164 RESID 535 (H): H 8.430 8.430 8.252 0.178 RESID 536 (F): N 115.908 115.908 116.876 -0.968 RESID 536 (F): HA 5.282 5.282 4.876 0.406 RESID 536 (F): C 173.438 173.438 173.518 -0.080 RESID 536 (F): CA 55.736 55.736 55.785 -0.049 RESID 536 (F): CB 42.099 42.099 41.484 0.615 RESID 536 (F): H 7.173 7.173 7.902 -0.729 RESID 537 (H): N 117.767 117.767 120.448 -2.681 RESID 537 (H): HA 4.667 4.667 4.631 0.036 RESID 537 (H): C 172.182 172.182 173.227 -1.045 RESID 537 (H): CA 55.264 55.264 55.594 -0.330 RESID 537 (H): CB 32.118 32.118 33.710 -1.592 RESID 537 (H): H 9.185 9.185 8.309 0.876 RESID 538 (I): N 123.861 123.861 126.526 -2.665 RESID 538 (I): HA 4.986 4.986 4.603 0.383 RESID 538 (I): C 176.686 176.686 175.969 0.717 RESID 538 (I): CA 60.271 60.271 60.296 -0.025 RESID 538 (I): CB 39.400 39.400 39.319 0.081 RESID 538 (I): H 8.649 8.649 8.014 0.635 RESID 539 (T): N 119.438 119.438 119.104 0.334 RESID 539 (T): HA 4.726 4.726 4.553 0.173 RESID 539 (T): C 173.788 173.788 176.195 -2.407 RESID 539 (T): CA 60.256 60.256 61.180 -0.924 RESID 539 (T): CB 70.391 70.391 69.938 0.453 RESID 539 (T): H 9.118 9.118 8.146 0.972 RESID 540 (N): N 114.191 114.191 119.635 -5.444 RESID 540 (N): HA 4.542 4.542 4.526 0.016 RESID 540 (N): C 176.815 176.815 175.690 1.125 RESID 540 (N): CA 56.202 56.202 55.367 0.835 RESID 540 (N): CB 38.371 38.371 38.518 -0.147 RESID 540 (N): H 8.569 8.569 8.787 -0.218 RESID 541 (T): N 102.711 102.711 111.134 -8.423 RESID 541 (T): HA 4.688 4.688 4.594 0.094 RESID 541 (T): C 175.793 175.793 173.289 2.504 RESID 541 (T): CA 61.897 61.897 61.620 0.277 RESID 541 (T): CB 71.614 71.614 68.501 3.113 RESID 541 (T): H 7.913 7.913 8.323 -0.410 RESID 542 (T): N 115.756 115.756 115.861 -0.105 RESID 542 (T): HA 5.196 5.196 4.487 0.709 RESID 542 (T): C 170.174 170.174 172.243 -2.069 RESID 542 (T): CA 61.241 61.241 61.863 -0.622 RESID 542 (T): CB 72.559 72.559 70.646 1.913 RESID 542 (T): H 8.164 8.164 8.175 -0.011 RESID 543 (F): N 122.724 122.724 123.389 -0.665 RESID 543 (F): HA 4.754 4.754 4.870 -0.116 RESID 543 (F): C 173.268 173.268 173.761 -0.493 RESID 543 (F): CA 57.809 57.809 57.319 0.490 RESID 543 (F): CB 41.077 41.077 40.602 0.475 RESID 543 (F): H 9.363 9.363 8.696 0.667 RESID 544 (D): N 128.063 128.063 128.493 -0.430 RESID 544 (D): HA 6.057 6.057 5.057 1.000 RESID 544 (D): C 175.674 175.674 174.195 1.479 RESID 544 (D): CA 52.913 52.913 53.292 -0.379 RESID 544 (D): CB 42.879 42.879 43.171 -0.292 RESID 544 (D): H 8.751 8.751 8.015 0.736 RESID 545 (F): N 114.137 114.137 117.097 -2.960 RESID 545 (F): HA 4.925 4.925 4.792 0.133 RESID 545 (F): C 171.897 171.897 173.448 -1.551 RESID 545 (F): CA 56.380 56.380 56.714 -0.334 RESID 545 (F): CB 41.371 41.371 41.311 0.060 RESID 545 (F): H 8.662 8.662 8.116 0.546 RESID 546 (D): N 121.001 121.001 123.601 -2.600 RESID 546 (D): HA 5.019 5.019 4.820 0.199 RESID 546 (D): C 178.950 178.950 176.748 2.202 RESID 546 (D): CA 52.045 52.045 53.339 -1.294 RESID 546 (D): CB 43.129 43.129 42.914 0.215 RESID 546 (D): H 9.219 9.219 8.723 0.496 RESID 547 (L): N 126.156 126.156 122.560 3.596 RESID 547 (L): HA 4.104 4.104 4.438 -0.334 RESID 547 (L): C 178.679 178.679 178.449 0.230 RESID 547 (L): CA 58.272 58.272 56.997 1.275 RESID 547 (L): CB 43.101 43.101 41.699 1.402 RESID 547 (L): H 8.623 8.623 8.653 -0.030 RESID 548 (C): N 113.743 113.743 116.488 -2.745 RESID 548 (C): HA 4.021 4.021 4.332 -0.311 RESID 548 (C): C 174.884 174.884 175.154 -0.270 RESID 548 (C): CA 61.823 61.823 59.457 2.366 RESID 548 (C): CB 27.228 27.228 26.094 1.134 RESID 548 (C): H 8.820 8.820 8.244 0.576 RESID 549 (S): N 113.613 113.613 115.564 -1.951 RESID 549 (S): HA 4.456 4.456 4.612 -0.156 RESID 549 (S): C 173.519 173.519 174.222 -0.703 RESID 549 (S): CA 58.515 58.515 58.461 0.054 RESID 549 (S): CB 64.459 64.459 63.247 1.212 RESID 549 (S): H 7.720 7.720 7.617 0.103 RESID 550 (L): N 118.126 118.126 122.589 -4.463 RESID 550 (L): HA 4.471 4.471 4.372 0.099 RESID 550 (L): C 176.903 176.903 175.851 1.052 RESID 550 (L): CA 53.498 53.498 54.847 -1.349 RESID 550 (L): CB 43.619 43.619 43.321 0.298 RESID 550 (L): H 6.779 6.779 7.189 -0.410 RESID 551 (D): N 121.893 121.893 120.253 1.640 RESID 551 (D): HA 4.665 4.665 4.782 -0.117 RESID 551 (D): C 176.382 176.382 176.751 -0.369 RESID 551 (D): CA 53.535 53.535 53.340 0.195 RESID 551 (D): CB 42.051 42.051 42.574 -0.523 RESID 551 (D): H 9.082 9.082 8.170 0.912 RESID 552 (K): N 121.414 121.414 123.618 -2.204 RESID 552 (K): HA 4.149 4.149 3.985 0.164 RESID 552 (K): C 179.021 179.021 178.569 0.452 RESID 552 (K): CA 60.233 60.233 60.731 -0.498 RESID 552 (K): CB 32.495 32.495 32.000 0.495 RESID 552 (K): H 8.601 8.601 8.856 -0.255 RESID 553 (T): N 113.449 113.449 112.899 0.550 RESID 553 (T): HA 3.910 3.910 4.170 -0.260 RESID 553 (T): C 177.036 177.036 176.580 0.456 RESID 553 (T): CA 66.065 66.065 65.246 0.819 RESID 553 (T): CB 68.436 68.436 68.458 -0.022 RESID 553 (T): H 8.244 8.244 8.239 0.005 RESID 554 (T): N 120.799 120.799 118.598 2.201 RESID 554 (T): HA 3.828 3.828 4.240 -0.412 RESID 554 (T): C 176.156 176.156 175.848 0.308 RESID 554 (T): CA 66.779 66.779 65.920 0.859 RESID 554 (T): CB 67.976 67.976 68.596 -0.620 RESID 554 (T): H 7.862 7.862 7.985 -0.123 RESID 555 (V): N 122.618 122.618 122.505 0.113 RESID 555 (V): HA 3.366 3.366 3.654 -0.288 RESID 555 (V): C 177.296 177.296 177.471 -0.175 RESID 555 (V): CA 68.041 68.041 66.985 1.056 RESID 555 (V): CB 31.715 31.715 31.547 0.168 RESID 555 (V): H 7.970 7.970 8.801 -0.831 RESID 556 (R): N 118.700 118.700 117.871 0.829 RESID 556 (R): HA 4.420 4.420 4.111 0.309 RESID 556 (R): C 180.076 180.076 178.145 1.931 RESID 556 (R): CA 58.628 58.628 57.471 1.157 RESID 556 (R): CB 29.147 29.147 29.481 -0.334 RESID 556 (R): H 8.342 8.342 7.744 0.598 RESID 557 (K): N 120.947 120.947 119.667 1.280 RESID 557 (K): HA 3.913 3.913 4.111 -0.198 RESID 557 (K): C 178.774 178.774 178.983 -0.209 RESID 557 (K): CA 59.270 59.270 58.940 0.330 RESID 557 (K): CB 32.075 32.075 32.336 -0.261 RESID 557 (K): H 7.670 7.670 7.459 0.211 RESID 558 (L): N 120.582 120.582 121.110 -0.528 RESID 558 (L): HA 3.704 3.704 4.225 -0.521 RESID 558 (L): C 178.702 178.702 179.033 -0.331 RESID 558 (L): CA 58.682 58.682 57.748 0.934 RESID 558 (L): CB 42.744 42.744 42.126 0.618 RESID 558 (L): H 8.166 8.166 7.840 0.326 RESID 559 (Q): N 115.514 115.514 117.901 -2.387 RESID 559 (Q): HA 3.869 3.869 3.924 -0.055 RESID 559 (Q): C 179.502 179.502 178.578 0.924 RESID 559 (Q): CA 59.568 59.568 59.008 0.560 RESID 559 (Q): CB 28.527 28.527 28.257 0.270 RESID 559 (Q): H 8.441 8.441 8.083 0.358 RESID 560 (S): N 115.703 115.703 115.814 -0.111 RESID 560 (S): HA 4.310 4.310 4.213 0.097 RESID 560 (S): C 176.997 176.997 176.023 0.974 RESID 560 (S): CA 61.535 61.535 61.226 0.309 RESID 560 (S): CB 62.810 62.810 62.672 0.138 RESID 560 (S): H 7.883 7.883 7.818 0.065 RESID 561 (Y): N 121.470 121.470 119.428 2.042 RESID 561 (Y): HA 4.667 4.667 4.271 0.396 RESID 561 (Y): C 178.019 178.019 176.441 1.578 RESID 561 (Y): CA 57.854 57.854 60.440 -2.586 RESID 561 (Y): CB 36.842 36.842 38.126 -1.284 RESID 561 (Y): H 7.856 7.856 7.747 0.109 RESID 562 (L): N 117.382 117.382 116.727 0.655 RESID 562 (L): HA 4.233 4.233 4.401 -0.168 RESID 562 (L): C 178.086 178.086 177.649 0.437 RESID 562 (L): CA 55.989 55.989 55.074 0.915 RESID 562 (L): CB 41.606 41.606 42.995 -1.389 RESID 562 (L): H 7.618 7.618 7.245 0.373 RESID 563 (E): N 119.602 119.602 116.872 2.730 RESID 563 (E): HA 4.313 4.313 4.036 0.277 RESID 563 (E): C 177.407 177.407 175.884 1.523 RESID 563 (E): CA 57.577 57.577 56.980 0.597 RESID 563 (E): CB 30.072 30.072 28.851 1.222 RESID 563 (E): H 7.724 7.724 7.913 -0.189 RESID 564 (T): N 112.400 112.400 108.324 4.076 RESID 564 (T): HA 4.416 4.416 3.965 0.451 RESID 564 (T): C 174.998 174.998 175.002 -0.004 RESID 564 (T): CA 62.021 62.021 63.327 -1.306 RESID 564 (T): CB 69.690 69.690 67.703 1.987 RESID 564 (T): H 8.019 8.019 8.408 -0.389 RESID 565 (S): N 117.680 117.680 119.717 -2.037 RESID 565 (S): HA 4.463 4.463 4.380 0.083 RESID 565 (S): C 175.109 175.109 175.376 -0.267 RESID 565 (S): CA 58.814 58.814 58.157 0.657 RESID 565 (S): CB 63.945 63.945 62.411 1.534 RESID 565 (S): H 8.136 8.136 8.454 -0.318 RESID 566 (G): N 111.023 111.023 111.877 -0.854 RESID 566 (G): C 174.384 174.384 173.979 0.405 RESID 566 (G): CA 45.575 45.575 44.531 1.044 RESID 566 (G): H 8.510 8.510 8.223 0.287 RESID 567 (T): N 113.077 113.077 113.305 -0.228 RESID 567 (T): HA 4.405 4.405 4.327 0.078 RESID 567 (T): C 173.995 173.995 174.001 -0.006 RESID 567 (T): CA 61.713 61.713 63.178 -1.465 RESID 567 (T): CB 70.013 70.013 68.884 1.129 RESID 567 (T): H 8.061 8.061 8.285 -0.224 N HA C CA CB H RESID 502 (A): -2.433 0.180 1.274 -0.318 -0.149 0.193 RESID 503 (Y): 0.739 0.392 -0.541 -0.872 0.480 -0.211 RESID 504 (L): 1.526 0.013 -0.480 -0.184 -0.269 0.000 RESID 505 (D): -0.711 0.028 1.297 -0.160 -0.827 -0.009 RESID 506 (E): 3.410 -0.115 0.964 1.160 0.206 -0.489 RESID 507 (L): 1.698 -0.394 0.039 0.639 -0.025 0.183 RESID 508 (V): -0.089 0.038 0.870 -0.777 0.484 -0.025 RESID 509 (E): 1.688 0.347 -0.605 -0.844 -0.631 -0.522 RESID 510 (L): 1.320 0.135 -0.562 -0.204 -0.111 0.440 RESID 511 (H): 0.829 -0.337 -0.718 1.625 1.604 0.082 RESID 512 (R): -2.099 -0.021 1.143 0.736 0.581 -0.811 RESID 513 (R): -1.792 -0.014 0.963 -0.504 0.743 -0.169 RESID 514 (L): -0.091 0.077 0.748 0.051 -0.114 0.560 RESID 515 (M): -0.496 0.321 0.462 -0.478 -1.281 -0.444 RESID 516 (T): -2.357 0.175 -1.228 -1.466 0.023 -0.269 RESID 517 (L): 0.051 0.141 1.032 0.030 0.439 -0.662 RESID 518 (R): 0.992 0.218 0.715 -0.276 1.720 0.678 RESID 519 (E): 0.719 0.322 0.551 0.513 0.943 -0.776 RESID 520 (R): 1.418 -0.172 0.108 1.601 -0.192 0.083 RESID 521 (H): 2.075 -0.317 0.408 2.124 -0.589 1.158 RESID 522 (I): -1.657 0.065 0.620 1.478 -0.021 0.368 RESID 523 (L): 0.131 0.098 -0.662 -0.174 0.081 -0.129 RESID 524 (Q): 0.074 -0.342 -0.787 -0.412 0.810 0.608 RESID 525 (Q): -1.362 -0.018 1.002 0.768 0.684 -0.150 RESID 526 (I): -0.312 0.112 -1.108 0.874 -0.013 0.060 RESID 527 (V): 0.635 -0.162 -0.455 -0.274 -0.303 0.818 RESID 528 (N): 2.287 -0.135 0.426 0.537 -1.089 0.550 RESID 529 (L): -0.875 0.042 0.958 0.375 0.995 -0.095 RESID 530 (I): 0.719 -0.018 2.896 -3.347 -2.800 0.669 RESID 531 (E): 4.061 1.192 0.250 0.400 -1.246 1.050 RESID 532 (E): -0.485 -0.111 -0.587 0.318 0.257 -0.653 RESID 533 (T): -2.151 0.089 0.215 -0.252 1.641 -0.472 RESID 534 (G): -3.227 ----- -1.561 0.477 ----- -0.666 RESID 535 (H): -2.645 0.258 -1.344 -2.115 -1.164 0.178 RESID 536 (F): -0.968 0.406 -0.080 -0.049 0.615 -0.729 RESID 537 (H): -2.681 0.036 -1.045 -0.330 -1.592 0.876 RESID 538 (I): -2.665 0.383 0.717 -0.025 0.081 0.635 RESID 539 (T): 0.334 0.173 -2.407 -0.924 0.453 0.972 RESID 540 (N): -5.444 0.016 1.125 0.835 -0.147 -0.218 RESID 541 (T): -8.423 0.094 2.504 0.277 3.113 -0.410 RESID 542 (T): -0.105 0.709 -2.069 -0.622 1.913 -0.011 RESID 543 (F): -0.665 -0.116 -0.493 0.490 0.475 0.667 RESID 544 (D): -0.430 1.000 1.479 -0.379 -0.292 0.736 RESID 545 (F): -2.960 0.133 -1.551 -0.334 0.060 0.546 RESID 546 (D): -2.600 0.199 2.202 -1.294 0.215 0.496 RESID 547 (L): 3.596 -0.334 0.230 1.275 1.402 -0.030 RESID 548 (C): -2.745 -0.311 -0.270 2.366 1.134 0.576 RESID 549 (S): -1.951 -0.156 -0.703 0.054 1.212 0.103 RESID 550 (L): -4.463 0.099 1.052 -1.349 0.298 -0.410 RESID 551 (D): 1.640 -0.117 -0.369 0.195 -0.523 0.912 RESID 552 (K): -2.204 0.164 0.452 -0.498 0.495 -0.255 RESID 553 (T): 0.550 -0.260 0.456 0.819 -0.022 0.005 RESID 554 (T): 2.201 -0.412 0.308 0.859 -0.620 -0.123 RESID 555 (V): 0.113 -0.288 -0.175 1.056 0.168 -0.831 RESID 556 (R): 0.829 0.309 1.931 1.157 -0.334 0.598 RESID 557 (K): 1.280 -0.198 -0.209 0.330 -0.261 0.211 RESID 558 (L): -0.528 -0.521 -0.331 0.934 0.618 0.326 RESID 559 (Q): -2.387 -0.055 0.924 0.560 0.270 0.358 RESID 560 (S): -0.111 0.097 0.974 0.309 0.138 0.065 RESID 561 (Y): 2.042 0.396 1.578 -2.586 -1.284 0.109 RESID 562 (L): 0.655 -0.168 0.437 0.915 -1.389 0.373 RESID 563 (E): 2.730 0.277 1.523 0.597 1.222 -0.189 RESID 564 (T): 4.076 0.451 -0.004 -1.306 1.987 -0.389 RESID 565 (S): -2.037 0.083 -0.267 0.657 1.534 -0.318 RESID 566 (G): -0.854 ----- 0.405 1.044 ----- 0.287 RESID 567 (T): -0.228 0.078 -0.006 -1.465 1.129 -0.224 DATA CS_STAT_INFO N RMS: 2.268 ppm Count: 67 Average Difference: 0.287 +/- 2.266 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 69 Average Difference: -0.058 +/- 0.299 ppm DATA CS_STAT_INFO C RMS: 1.054 ppm Count: 67 Average Difference: -0.204 +/- 1.042 ppm DATA CS_STAT_INFO CA RMS: 1.060 ppm Count: 67 Average Difference: -0.104 +/- 1.063 ppm DATA CS_STAT_INFO CB RMS: 0.993 ppm Count: 65 Average Difference: -0.201 +/- 0.980 ppm DATA CS_STAT_INFO HN RMS: 0.502 ppm Count: 67 Average Difference: -0.089 +/- 0.498 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 119.743 5.672 RESID 501 (K): HA 4.007 4.007 4.551 -0.544 RESID 501 (K): C 177.113 177.113 178.057 -0.944 RESID 501 (K): CA 59.115 59.115 56.517 2.598 RESID 501 (K): CB 32.793 32.793 33.113 -0.320 RESID 501 (K): H 8.677 8.677 8.485 0.192 RESID 502 (A): N 120.718 120.718 124.344 -3.626 RESID 502 (A): HA 4.240 4.240 4.123 0.117 RESID 502 (A): C 180.345 180.345 178.729 1.616 RESID 502 (A): CA 54.738 54.738 54.628 0.110 RESID 502 (A): CB 18.172 18.172 18.162 0.010 RESID 502 (A): H 8.382 8.382 8.374 0.008 RESID 503 (Y): N 120.200 120.200 119.568 0.632 RESID 503 (Y): HA 4.543 4.543 4.030 0.513 RESID 503 (Y): C 177.235 177.235 177.652 -0.417 RESID 503 (Y): CA 60.020 60.020 61.545 -1.525 RESID 503 (Y): CB 38.707 38.707 38.238 0.469 RESID 503 (Y): H 7.817 7.817 8.329 -0.512 RESID 504 (L): N 120.133 120.133 118.001 2.132 RESID 504 (L): HA 3.857 3.857 3.775 0.082 RESID 504 (L): C 178.616 178.616 178.902 -0.286 RESID 504 (L): CA 58.200 58.200 58.570 -0.370 RESID 504 (L): CB 41.066 41.066 41.550 -0.484 RESID 504 (L): H 8.175 8.175 8.040 0.135 RESID 505 (D): N 117.709 117.709 118.352 -0.643 RESID 505 (D): HA 4.307 4.307 4.187 0.120 RESID 505 (D): C 179.849 179.849 178.486 1.363 RESID 505 (D): CA 57.578 57.578 57.918 -0.340 RESID 505 (D): CB 39.811 39.811 40.646 -0.835 RESID 505 (D): H 8.308 8.308 7.851 0.457 RESID 506 (E): N 121.244 121.244 118.114 3.130 RESID 506 (E): HA 4.038 4.038 4.277 -0.239 RESID 506 (E): C 179.957 179.957 179.214 0.743 RESID 506 (E): CA 59.786 59.786 58.595 1.191 RESID 506 (E): CB 29.644 29.644 29.217 0.427 RESID 506 (E): H 7.657 7.657 8.027 -0.370 RESID 507 (L): N 121.550 121.550 119.761 1.789 RESID 507 (L): HA 3.860 3.860 4.065 -0.205 RESID 507 (L): C 178.973 178.973 178.769 0.204 RESID 507 (L): CA 57.925 57.925 57.294 0.631 RESID 507 (L): CB 41.882 41.882 41.658 0.224 RESID 507 (L): H 8.255 8.255 7.928 0.327 RESID 508 (V): N 121.174 121.174 121.064 0.110 RESID 508 (V): HA 3.522 3.522 3.449 0.073 RESID 508 (V): C 178.831 178.831 178.019 0.812 RESID 508 (V): CA 67.098 67.098 67.657 -0.559 RESID 508 (V): CB 31.988 31.988 31.424 0.564 RESID 508 (V): H 8.679 8.679 8.644 0.035 RESID 509 (E): N 120.516 120.516 119.255 1.261 RESID 509 (E): HA 4.286 4.286 3.898 0.388 RESID 509 (E): C 178.354 178.354 179.319 -0.965 RESID 509 (E): CA 58.837 58.837 59.671 -0.834 RESID 509 (E): CB 28.859 28.859 29.373 -0.514 RESID 509 (E): H 7.534 7.534 7.978 -0.444 RESID 510 (L): N 121.442 121.442 119.454 1.988 RESID 510 (L): HA 4.141 4.141 3.998 0.143 RESID 510 (L): C 177.961 177.961 178.738 -0.777 RESID 510 (L): CA 57.722 57.722 58.237 -0.515 RESID 510 (L): CB 41.776 41.776 41.593 0.183 RESID 510 (L): H 8.018 8.018 7.449 0.569 RESID 511 (H): N 119.858 119.858 119.343 0.515 RESID 511 (H): HA 3.708 3.708 3.978 -0.270 RESID 511 (H): C 176.325 176.325 177.374 -1.049 RESID 511 (H): CA 62.252 62.252 60.387 1.865 RESID 511 (H): CB 31.459 31.459 29.820 1.639 RESID 511 (H): H 9.028 9.028 9.023 0.005 RESID 512 (R): N 117.523 117.523 118.117 -0.594 RESID 512 (R): HA 3.859 3.859 3.837 0.022 RESID 512 (R): C 179.801 179.801 179.164 0.637 RESID 512 (R): CA 59.584 59.584 59.113 0.471 RESID 512 (R): CB 30.154 30.154 29.493 0.661 RESID 512 (R): H 7.942 7.942 8.621 -0.679 RESID 513 (R): N 117.870 117.870 119.354 -1.484 RESID 513 (R): HA 4.041 4.041 4.062 -0.021 RESID 513 (R): C 179.852 179.852 179.170 0.682 RESID 513 (R): CA 58.766 58.766 59.305 -0.539 RESID 513 (R): CB 30.582 30.582 30.067 0.515 RESID 513 (R): H 7.845 7.845 8.086 -0.241 RESID 514 (L): N 119.343 119.343 120.502 -1.159 RESID 514 (L): HA 4.031 4.031 3.995 0.036 RESID 514 (L): C 178.922 178.922 178.150 0.772 RESID 514 (L): CA 57.671 57.671 57.823 -0.152 RESID 514 (L): CB 41.926 41.926 41.949 -0.023 RESID 514 (L): H 8.753 8.753 8.438 0.315 RESID 515 (M): N 115.167 115.167 116.573 -1.406 RESID 515 (M): HA 4.397 4.397 4.088 0.309 RESID 515 (M): C 177.921 177.921 177.200 0.721 RESID 515 (M): CA 56.895 56.895 57.653 -0.758 RESID 515 (M): CB 31.659 31.659 33.031 -1.372 RESID 515 (M): H 7.810 7.810 8.220 -0.410 RESID 516 (T): N 106.551 106.551 107.522 -0.971 RESID 516 (T): HA 4.441 4.441 4.273 0.168 RESID 516 (T): C 174.390 174.390 175.695 -1.305 RESID 516 (T): CA 61.133 61.133 62.275 -1.142 RESID 516 (T): CB 69.787 69.787 69.797 -0.010 RESID 516 (T): H 7.269 7.269 7.478 -0.209 RESID 517 (L): N 123.805 123.805 123.430 0.375 RESID 517 (L): HA 4.283 4.283 4.163 0.120 RESID 517 (L): C 177.241 177.241 176.205 1.036 RESID 517 (L): CA 56.137 56.137 56.130 0.007 RESID 517 (L): CB 42.974 42.974 42.612 0.362 RESID 517 (L): H 7.036 7.036 7.667 -0.631 RESID 518 (R): N 122.669 122.669 122.021 0.648 RESID 518 (R): HA 4.598 4.598 4.435 0.163 RESID 518 (R): C 175.915 175.915 175.505 0.410 RESID 518 (R): CA 54.831 54.831 55.390 -0.559 RESID 518 (R): CB 32.442 32.442 30.840 1.602 RESID 518 (R): H 9.040 9.040 8.284 0.756 RESID 519 (E): N 121.385 121.385 120.708 0.677 RESID 519 (E): HA 4.295 4.295 4.381 -0.086 RESID 519 (E): C 177.016 177.016 176.888 0.128 RESID 519 (E): CA 57.380 57.380 55.338 2.042 RESID 519 (E): CB 30.017 30.017 29.523 0.493 RESID 519 (E): H 7.172 7.172 7.952 -0.779 RESID 520 (R): N 128.171 128.171 128.001 0.170 RESID 520 (R): HA 3.811 3.811 3.933 -0.122 RESID 520 (R): C 177.930 177.930 177.593 0.337 RESID 520 (R): CA 60.867 60.867 59.049 1.818 RESID 520 (R): CB 30.187 30.187 29.530 0.657 RESID 520 (R): H 8.918 8.918 8.584 0.334 RESID 521 (H): N 116.808 116.808 120.095 -3.287 RESID 521 (H): HA 4.402 4.402 4.268 0.134 RESID 521 (H): C 177.637 177.637 177.273 0.364 RESID 521 (H): CA 59.645 59.645 59.314 0.331 RESID 521 (H): CB 28.425 28.425 29.917 -1.492 RESID 521 (H): H 9.073 9.073 8.276 0.797 RESID 522 (I): N 119.592 119.592 118.484 1.108 RESID 522 (I): HA 3.896 3.896 3.902 -0.006 RESID 522 (I): C 177.866 177.866 177.618 0.248 RESID 522 (I): CA 63.397 63.397 62.025 1.372 RESID 522 (I): CB 37.650 37.650 37.396 0.254 RESID 522 (I): H 7.088 7.088 7.509 -0.421 RESID 523 (L): N 119.719 119.719 119.896 -0.177 RESID 523 (L): HA 3.819 3.819 3.722 0.097 RESID 523 (L): C 178.379 178.379 179.620 -1.241 RESID 523 (L): CA 58.386 58.386 57.931 0.455 RESID 523 (L): CB 41.318 41.318 40.765 0.553 RESID 523 (L): H 7.905 7.905 7.530 0.375 RESID 524 (Q): N 116.700 116.700 116.205 0.495 RESID 524 (Q): HA 3.552 3.552 3.802 -0.250 RESID 524 (Q): C 177.441 177.441 178.295 -0.854 RESID 524 (Q): CA 58.259 58.259 58.564 -0.305 RESID 524 (Q): CB 29.097 29.097 28.239 0.858 RESID 524 (Q): H 8.265 8.265 8.506 -0.241 RESID 525 (Q): N 117.608 117.608 118.930 -1.322 RESID 525 (Q): HA 3.777 3.777 3.796 -0.019 RESID 525 (Q): C 179.278 179.278 178.424 0.854 RESID 525 (Q): CA 58.986 58.986 58.050 0.936 RESID 525 (Q): CB 28.545 28.545 27.819 0.726 RESID 525 (Q): H 7.300 7.300 7.461 -0.161 RESID 526 (I): N 119.883 119.883 120.170 -0.287 RESID 526 (I): HA 3.434 3.434 3.367 0.067 RESID 526 (I): C 176.638 176.638 177.751 -1.113 RESID 526 (I): CA 66.116 66.116 65.235 0.881 RESID 526 (I): CB 37.581 37.581 37.590 -0.009 RESID 526 (I): H 8.039 8.039 7.968 0.071 RESID 527 (V): N 119.535 119.535 119.215 0.320 RESID 527 (V): HA 2.791 2.791 2.930 -0.139 RESID 527 (V): C 176.957 176.957 177.402 -0.445 RESID 527 (V): CA 66.371 66.371 66.695 -0.324 RESID 527 (V): CB 30.623 30.623 30.906 -0.283 RESID 527 (V): H 8.052 8.052 7.330 0.722 RESID 528 (N): N 117.957 117.957 115.875 2.082 RESID 528 (N): HA 4.138 4.138 4.250 -0.112 RESID 528 (N): C 178.148 178.148 177.755 0.393 RESID 528 (N): CA 55.696 55.696 55.241 0.455 RESID 528 (N): CB 37.192 37.192 38.193 -1.001 RESID 528 (N): H 8.172 8.172 7.638 0.534 RESID 529 (L): N 120.654 120.654 121.843 -1.189 RESID 529 (L): HA 4.166 4.166 4.196 -0.030 RESID 529 (L): C 178.908 178.908 178.501 0.407 RESID 529 (L): CA 57.870 57.870 57.513 0.357 RESID 529 (L): CB 42.512 42.512 41.770 0.743 RESID 529 (L): H 7.666 7.666 7.809 -0.143 RESID 530 (I): N 117.213 117.213 117.402 -0.189 RESID 530 (I): HA 3.677 3.677 3.875 -0.198 RESID 530 (I): C 180.762 180.762 178.205 2.557 RESID 530 (I): CA 61.592 61.592 64.925 -3.333 RESID 530 (I): CB 34.726 34.726 37.600 -2.874 RESID 530 (I): H 8.543 8.543 8.203 0.340 RESID 531 (E): N 124.050 124.050 120.438 3.612 RESID 531 (E): HA 3.940 3.940 3.588 0.352 RESID 531 (E): C 178.698 178.698 178.793 -0.095 RESID 531 (E): CA 59.763 59.763 59.788 -0.025 RESID 531 (E): CB 27.691 27.691 28.995 -1.304 RESID 531 (E): H 9.276 9.276 8.624 0.652 RESID 532 (E): N 116.396 116.396 117.609 -1.213 RESID 532 (E): HA 3.995 3.995 4.118 -0.123 RESID 532 (E): C 178.030 178.030 178.309 -0.279 RESID 532 (E): CA 58.903 58.903 59.154 -0.251 RESID 532 (E): CB 29.666 29.666 29.454 0.212 RESID 532 (E): H 7.003 7.003 7.747 -0.744 RESID 533 (T): N 107.227 107.227 110.560 -3.333 RESID 533 (T): HA 4.328 4.328 4.205 0.123 RESID 533 (T): C 176.559 176.559 175.470 1.089 RESID 533 (T): CA 63.112 63.112 62.944 0.168 RESID 533 (T): CB 71.513 71.513 70.084 1.429 RESID 533 (T): H 7.611 7.611 7.500 0.111 RESID 534 (G): N 106.448 106.448 111.854 -5.406 RESID 534 (G): C 174.199 174.199 172.717 1.482 RESID 534 (G): CA 45.527 45.527 44.979 0.548 RESID 534 (G): H 7.618 7.618 8.484 -0.866 RESID 535 (H): N 121.292 121.292 119.080 2.212 RESID 535 (H): HA 4.909 4.909 4.399 0.510 RESID 535 (H): C 172.641 172.641 173.006 -0.365 RESID 535 (H): CA 53.806 53.806 55.757 -1.951 RESID 535 (H): CB 27.013 27.013 30.117 -3.104 RESID 535 (H): H 8.430 8.430 8.496 -0.066 RESID 536 (F): N 115.908 115.908 115.721 0.187 RESID 536 (F): HA 5.282 5.282 4.940 0.342 RESID 536 (F): C 173.438 173.438 173.192 0.246 RESID 536 (F): CA 55.736 55.736 54.756 0.980 RESID 536 (F): CB 42.099 42.099 41.227 0.871 RESID 536 (F): H 7.173 7.173 7.023 0.150 RESID 537 (H): N 117.767 117.767 120.322 -2.555 RESID 537 (H): HA 4.667 4.667 4.818 -0.151 RESID 537 (H): C 172.182 172.182 174.550 -2.368 RESID 537 (H): CA 55.264 55.264 54.779 0.485 RESID 537 (H): CB 32.118 32.118 30.355 1.763 RESID 537 (H): H 9.185 9.185 8.379 0.806 RESID 538 (I): N 123.861 123.861 125.525 -1.664 RESID 538 (I): HA 4.986 4.986 4.561 0.425 RESID 538 (I): C 176.686 176.686 176.200 0.486 RESID 538 (I): CA 60.271 60.271 61.695 -1.424 RESID 538 (I): CB 39.400 39.400 39.198 0.202 RESID 538 (I): H 8.649 8.649 8.777 -0.128 RESID 539 (T): N 119.438 119.438 122.970 -3.532 RESID 539 (T): HA 4.726 4.726 4.618 0.108 RESID 539 (T): C 173.788 173.788 173.671 0.117 RESID 539 (T): CA 60.256 60.256 61.207 -0.951 RESID 539 (T): CB 70.391 70.391 70.967 -0.576 RESID 539 (T): H 9.118 9.118 8.330 0.788 RESID 540 (N): N 114.191 114.191 120.091 -5.900 RESID 540 (N): HA 4.542 4.542 4.345 0.197 RESID 540 (N): C 176.815 176.815 174.412 2.403 RESID 540 (N): CA 56.202 56.202 55.685 0.516 RESID 540 (N): CB 38.371 38.371 38.445 -0.074 RESID 540 (N): H 8.569 8.569 8.817 -0.248 RESID 541 (T): N 102.711 102.711 117.996 -15.285 RESID 541 (T): HA 4.688 4.688 4.650 0.038 RESID 541 (T): C 175.793 175.793 173.027 2.766 RESID 541 (T): CA 61.897 61.897 62.537 -0.640 RESID 541 (T): CB 71.614 71.614 69.721 1.893 RESID 541 (T): H 7.913 7.913 8.143 -0.230 RESID 542 (T): N 115.756 115.756 116.570 -0.814 RESID 542 (T): HA 5.196 5.196 4.542 0.654 RESID 542 (T): C 170.174 170.174 172.402 -2.228 RESID 542 (T): CA 61.241 61.241 62.028 -0.787 RESID 542 (T): CB 72.559 72.559 70.546 2.013 RESID 542 (T): H 8.164 8.164 8.144 0.020 RESID 543 (F): N 122.724 122.724 122.419 0.305 RESID 543 (F): HA 4.754 4.754 4.868 -0.114 RESID 543 (F): C 173.268 173.268 174.018 -0.750 RESID 543 (F): CA 57.809 57.809 56.814 0.995 RESID 543 (F): CB 41.077 41.077 40.674 0.403 RESID 543 (F): H 9.363 9.363 8.534 0.829 RESID 544 (D): N 128.063 128.063 128.406 -0.343 RESID 544 (D): HA 6.057 6.057 5.020 1.037 RESID 544 (D): C 175.674 175.674 174.275 1.399 RESID 544 (D): CA 52.913 52.913 53.185 -0.272 RESID 544 (D): CB 42.879 42.879 42.562 0.317 RESID 544 (D): H 8.751 8.751 7.986 0.765 RESID 545 (F): N 114.137 114.137 117.401 -3.264 RESID 545 (F): HA 4.925 4.925 4.776 0.149 RESID 545 (F): C 171.897 171.897 173.587 -1.690 RESID 545 (F): CA 56.380 56.380 56.590 -0.210 RESID 545 (F): CB 41.371 41.371 41.632 -0.261 RESID 545 (F): H 8.662 8.662 8.089 0.573 RESID 546 (D): N 121.001 121.001 123.732 -2.731 RESID 546 (D): HA 5.019 5.019 4.785 0.234 RESID 546 (D): C 178.950 178.950 176.624 2.326 RESID 546 (D): CA 52.045 52.045 53.107 -1.062 RESID 546 (D): CB 43.129 43.129 42.386 0.743 RESID 546 (D): H 9.219 9.219 8.579 0.640 RESID 547 (L): N 126.156 126.156 122.954 3.202 RESID 547 (L): HA 4.104 4.104 4.266 -0.162 RESID 547 (L): C 178.679 178.679 178.247 0.432 RESID 547 (L): CA 58.272 58.272 57.015 1.257 RESID 547 (L): CB 43.101 43.101 41.665 1.436 RESID 547 (L): H 8.623 8.623 8.630 -0.007 RESID 548 (C): N 113.743 113.743 115.973 -2.230 RESID 548 (C): HA 4.021 4.021 4.383 -0.362 RESID 548 (C): C 174.884 174.884 175.297 -0.413 RESID 548 (C): CA 61.823 61.823 60.493 1.330 RESID 548 (C): CB 27.228 27.228 27.708 -0.480 RESID 548 (C): H 8.820 8.820 8.139 0.681 RESID 549 (S): N 113.613 113.613 115.063 -1.450 RESID 549 (S): HA 4.456 4.456 4.185 0.271 RESID 549 (S): C 173.519 173.519 173.587 -0.068 RESID 549 (S): CA 58.515 58.515 58.390 0.125 RESID 549 (S): CB 64.459 64.459 62.421 2.038 RESID 549 (S): H 7.720 7.720 7.699 0.021 RESID 550 (L): N 118.126 118.126 120.877 -2.751 RESID 550 (L): HA 4.471 4.471 4.394 0.077 RESID 550 (L): C 176.903 176.903 176.234 0.669 RESID 550 (L): CA 53.498 53.498 54.713 -1.215 RESID 550 (L): CB 43.619 43.619 42.822 0.797 RESID 550 (L): H 6.779 6.779 7.192 -0.413 RESID 551 (D): N 121.893 121.893 118.573 3.320 RESID 551 (D): HA 4.665 4.665 4.884 -0.219 RESID 551 (D): C 176.382 176.382 176.717 -0.335 RESID 551 (D): CA 53.535 53.535 53.397 0.138 RESID 551 (D): CB 42.051 42.051 43.497 -1.446 RESID 551 (D): H 9.082 9.082 8.546 0.536 RESID 552 (K): N 121.414 121.414 123.843 -2.429 RESID 552 (K): HA 4.149 4.149 4.097 0.052 RESID 552 (K): C 179.021 179.021 178.294 0.727 RESID 552 (K): CA 60.233 60.233 60.409 -0.176 RESID 552 (K): CB 32.495 32.495 31.922 0.572 RESID 552 (K): H 8.601 8.601 8.916 -0.315 RESID 553 (T): N 113.449 113.449 112.455 0.994 RESID 553 (T): HA 3.910 3.910 4.221 -0.311 RESID 553 (T): C 177.036 177.036 176.701 0.335 RESID 553 (T): CA 66.065 66.065 65.882 0.183 RESID 553 (T): CB 68.436 68.436 68.219 0.217 RESID 553 (T): H 8.244 8.244 8.234 0.010 RESID 554 (T): N 120.799 120.799 118.691 2.108 RESID 554 (T): HA 3.828 3.828 4.326 -0.498 RESID 554 (T): C 176.156 176.156 176.160 -0.004 RESID 554 (T): CA 66.779 66.779 65.800 0.979 RESID 554 (T): CB 67.976 67.976 68.701 -0.725 RESID 554 (T): H 7.862 7.862 8.104 -0.242 RESID 555 (V): N 122.618 122.618 122.362 0.256 RESID 555 (V): HA 3.366 3.366 3.779 -0.413 RESID 555 (V): C 177.296 177.296 177.368 -0.072 RESID 555 (V): CA 68.041 68.041 66.251 1.790 RESID 555 (V): CB 31.715 31.715 31.237 0.478 RESID 555 (V): H 7.970 7.970 8.822 -0.852 RESID 556 (R): N 118.700 118.700 119.024 -0.324 RESID 556 (R): HA 4.420 4.420 4.186 0.234 RESID 556 (R): C 180.076 180.076 178.529 1.547 RESID 556 (R): CA 58.628 58.628 58.663 -0.035 RESID 556 (R): CB 29.147 29.147 29.792 -0.645 RESID 556 (R): H 8.342 8.342 7.643 0.699 RESID 557 (K): N 120.947 120.947 119.119 1.828 RESID 557 (K): HA 3.913 3.913 4.173 -0.260 RESID 557 (K): C 178.774 178.774 178.713 0.061 RESID 557 (K): CA 59.270 59.270 57.815 1.455 RESID 557 (K): CB 32.075 32.075 32.487 -0.412 RESID 557 (K): H 7.670 7.670 7.578 0.092 RESID 558 (L): N 120.582 120.582 120.948 -0.366 RESID 558 (L): HA 3.704 3.704 4.270 -0.566 RESID 558 (L): C 178.702 178.702 178.945 -0.243 RESID 558 (L): CA 58.682 58.682 57.982 0.700 RESID 558 (L): CB 42.744 42.744 42.275 0.469 RESID 558 (L): H 8.166 8.166 7.855 0.311 RESID 559 (Q): N 115.514 115.514 117.336 -1.822 RESID 559 (Q): HA 3.869 3.869 3.857 0.012 RESID 559 (Q): C 179.502 179.502 178.376 1.126 RESID 559 (Q): CA 59.568 59.568 59.111 0.457 RESID 559 (Q): CB 28.527 28.527 28.293 0.234 RESID 559 (Q): H 8.441 8.441 8.329 0.112 RESID 560 (S): N 115.703 115.703 115.783 -0.080 RESID 560 (S): HA 4.310 4.310 4.155 0.155 RESID 560 (S): C 176.997 176.997 176.429 0.568 RESID 560 (S): CA 61.535 61.535 61.006 0.529 RESID 560 (S): CB 62.810 62.810 62.812 -0.001 RESID 560 (S): H 7.883 7.883 7.695 0.188 RESID 561 (Y): N 121.470 121.470 118.944 2.526 RESID 561 (Y): HA 4.667 4.667 4.290 0.377 RESID 561 (Y): C 178.019 178.019 176.637 1.382 RESID 561 (Y): CA 57.854 57.854 60.439 -2.585 RESID 561 (Y): CB 36.842 36.842 37.999 -1.157 RESID 561 (Y): H 7.856 7.856 7.747 0.109 RESID 562 (L): N 117.382 117.382 115.655 1.727 RESID 562 (L): HA 4.233 4.233 4.456 -0.223 RESID 562 (L): C 178.086 178.086 176.261 1.825 RESID 562 (L): CA 55.989 55.989 54.704 1.285 RESID 562 (L): CB 41.606 41.606 43.105 -1.499 RESID 562 (L): H 7.618 7.618 7.286 0.332 RESID 563 (E): N 119.602 119.602 119.853 -0.251 RESID 563 (E): HA 4.313 4.313 4.041 0.272 RESID 563 (E): C 177.407 177.407 175.324 2.083 RESID 563 (E): CA 57.577 57.577 57.103 0.474 RESID 563 (E): CB 30.072 30.072 29.295 0.777 RESID 563 (E): H 7.724 7.724 7.652 0.072 RESID 564 (T): N 112.400 112.400 119.179 -6.779 RESID 564 (T): HA 4.416 4.416 4.496 -0.080 RESID 564 (T): C 174.998 174.998 174.306 0.692 RESID 564 (T): CA 62.021 62.021 62.017 0.004 RESID 564 (T): CB 69.690 69.690 70.219 -0.529 RESID 564 (T): H 8.019 8.019 8.165 -0.146 RESID 565 (S): N 117.680 117.680 120.734 -3.054 RESID 565 (S): HA 4.463 4.463 4.231 0.232 RESID 565 (S): C 175.109 175.109 175.161 -0.052 RESID 565 (S): CA 58.814 58.814 58.553 0.261 RESID 565 (S): CB 63.945 63.945 63.061 0.884 RESID 565 (S): H 8.136 8.136 8.576 -0.440 RESID 566 (G): N 111.023 111.023 109.463 1.560 RESID 566 (G): C 174.384 174.384 174.600 -0.216 RESID 566 (G): CA 45.575 45.575 45.302 0.273 RESID 566 (G): H 8.510 8.510 8.402 0.108 RESID 567 (T): N 113.077 113.077 115.174 -2.097 RESID 567 (T): HA 4.405 4.405 4.307 0.098 RESID 567 (T): C 173.995 173.995 175.178 -1.183 RESID 567 (T): CA 61.713 61.713 62.104 -0.391 RESID 567 (T): CB 70.013 70.013 69.711 0.302 RESID 567 (T): H 8.061 8.061 7.894 0.167 N HA C CA CB H RESID 502 (A): -3.626 0.117 1.616 0.110 0.010 0.008 RESID 503 (Y): 0.632 0.513 -0.417 -1.525 0.469 -0.512 RESID 504 (L): 2.132 0.082 -0.286 -0.370 -0.484 0.135 RESID 505 (D): -0.643 0.120 1.363 -0.340 -0.835 0.457 RESID 506 (E): 3.130 -0.239 0.743 1.191 0.427 -0.370 RESID 507 (L): 1.789 -0.205 0.204 0.631 0.224 0.327 RESID 508 (V): 0.110 0.073 0.812 -0.559 0.564 0.035 RESID 509 (E): 1.261 0.388 -0.965 -0.834 -0.514 -0.444 RESID 510 (L): 1.988 0.143 -0.777 -0.515 0.183 0.569 RESID 511 (H): 0.515 -0.270 -1.049 1.865 1.639 0.005 RESID 512 (R): -0.594 0.022 0.637 0.471 0.661 -0.679 RESID 513 (R): -1.484 -0.021 0.682 -0.539 0.515 -0.241 RESID 514 (L): -1.159 0.036 0.772 -0.152 -0.023 0.315 RESID 515 (M): -1.406 0.309 0.721 -0.758 -1.372 -0.410 RESID 516 (T): -0.971 0.168 -1.305 -1.142 -0.010 -0.209 RESID 517 (L): 0.375 0.120 1.036 0.007 0.362 -0.631 RESID 518 (R): 0.648 0.163 0.410 -0.559 1.602 0.756 RESID 519 (E): 0.677 -0.086 0.128 2.042 0.493 -0.779 RESID 520 (R): 0.170 -0.122 0.337 1.818 0.657 0.334 RESID 521 (H): -3.287 0.134 0.364 0.331 -1.492 0.797 RESID 522 (I): 1.108 -0.006 0.248 1.372 0.254 -0.421 RESID 523 (L): -0.177 0.097 -1.241 0.455 0.553 0.375 RESID 524 (Q): 0.495 -0.250 -0.854 -0.305 0.858 -0.241 RESID 525 (Q): -1.322 -0.019 0.854 0.936 0.726 -0.161 RESID 526 (I): -0.287 0.067 -1.113 0.881 -0.009 0.071 RESID 527 (V): 0.320 -0.139 -0.445 -0.324 -0.283 0.722 RESID 528 (N): 2.082 -0.112 0.393 0.455 -1.001 0.534 RESID 529 (L): -1.189 -0.030 0.407 0.357 0.743 -0.143 RESID 530 (I): -0.189 -0.198 2.557 -3.333 -2.874 0.340 RESID 531 (E): 3.612 0.352 -0.095 -0.025 -1.304 0.652 RESID 532 (E): -1.213 -0.123 -0.279 -0.251 0.212 -0.744 RESID 533 (T): -3.333 0.123 1.089 0.168 1.429 0.111 RESID 534 (G): -5.406 ----- 1.482 0.548 ----- -0.866 RESID 535 (H): 2.212 0.510 -0.365 -1.951 -3.104 -0.066 RESID 536 (F): 0.187 0.342 0.246 0.980 0.871 0.150 RESID 537 (H): -2.555 -0.151 -2.368 0.485 1.763 0.806 RESID 538 (I): -1.664 0.425 0.486 -1.424 0.202 -0.128 RESID 539 (T): -3.532 0.108 0.117 -0.951 -0.576 0.788 RESID 540 (N): -5.900 0.197 2.403 0.516 -0.074 -0.248 RESID 541 (T): -15.285 0.038 2.766 -0.640 1.893 -0.230 RESID 542 (T): -0.814 0.654 -2.228 -0.787 2.013 0.020 RESID 543 (F): 0.305 -0.114 -0.750 0.995 0.403 0.829 RESID 544 (D): -0.343 1.037 1.399 -0.272 0.317 0.765 RESID 545 (F): -3.264 0.149 -1.690 -0.210 -0.261 0.573 RESID 546 (D): -2.731 0.234 2.326 -1.062 0.743 0.640 RESID 547 (L): 3.202 -0.162 0.432 1.257 1.436 -0.007 RESID 548 (C): -2.230 -0.362 -0.413 1.330 -0.480 0.681 RESID 549 (S): -1.450 0.271 -0.068 0.125 2.038 0.021 RESID 550 (L): -2.751 0.077 0.669 -1.215 0.797 -0.413 RESID 551 (D): 3.320 -0.219 -0.335 0.138 -1.446 0.536 RESID 552 (K): -2.429 0.052 0.727 -0.176 0.572 -0.315 RESID 553 (T): 0.994 -0.311 0.335 0.183 0.217 0.010 RESID 554 (T): 2.108 -0.498 -0.004 0.979 -0.725 -0.242 RESID 555 (V): 0.256 -0.413 -0.072 1.790 0.478 -0.852 RESID 556 (R): -0.324 0.234 1.547 -0.035 -0.645 0.699 RESID 557 (K): 1.828 -0.260 0.061 1.455 -0.412 0.092 RESID 558 (L): -0.366 -0.566 -0.243 0.700 0.469 0.311 RESID 559 (Q): -1.822 0.012 1.126 0.457 0.234 0.112 RESID 560 (S): -0.080 0.155 0.568 0.529 -0.001 0.188 RESID 561 (Y): 2.526 0.377 1.382 -2.585 -1.157 0.109 RESID 562 (L): 1.727 -0.223 1.825 1.285 -1.499 0.332 RESID 563 (E): -0.251 0.272 2.083 0.474 0.777 0.072 RESID 564 (T): -6.779 -0.080 0.692 0.004 -0.529 -0.146 RESID 565 (S): -3.054 0.232 -0.052 0.261 0.884 -0.440 RESID 566 (G): 1.560 ----- -0.216 0.273 ----- 0.108 RESID 567 (T): -2.097 0.098 -1.183 -0.391 0.302 0.167 DATA CS_STAT_INFO N RMS: 2.973 ppm Count: 67 Average Difference: 0.583 +/- 2.937 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 69 Average Difference: -0.052 +/- 0.279 ppm DATA CS_STAT_INFO C RMS: 1.105 ppm Count: 67 Average Difference: -0.273 +/- 1.079 ppm DATA CS_STAT_INFO CA RMS: 1.054 ppm Count: 67 Average Difference: -0.108 +/- 1.057 ppm DATA CS_STAT_INFO CB RMS: 1.017 ppm Count: 65 Average Difference: -0.116 +/- 1.018 ppm DATA CS_STAT_INFO HN RMS: 0.454 ppm Count: 67 Average Difference: -0.072 +/- 0.452 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 501 (K): N 125.415 125.415 121.583 3.832 RESID 501 (K): HA 4.007 4.007 4.193 -0.186 RESID 501 (K): C 177.113 177.113 178.149 -1.036 RESID 501 (K): CA 59.115 59.115 57.472 1.643 RESID 501 (K): CB 32.793 32.793 32.303 0.490 RESID 501 (K): H 8.677 8.677 8.431 0.246 RESID 502 (A): N 120.718 120.718 122.780 -2.062 RESID 502 (A): HA 4.240 4.240 4.183 0.057 RESID 502 (A): C 180.345 180.345 179.105 1.240 RESID 502 (A): CA 54.738 54.738 54.631 0.107 RESID 502 (A): CB 18.172 18.172 18.116 0.056 RESID 502 (A): H 8.382 8.382 8.085 0.297 RESID 503 (Y): N 120.200 120.200 120.063 0.137 RESID 503 (Y): HA 4.543 4.543 4.205 0.338 RESID 503 (Y): C 177.235 177.235 177.619 -0.384 RESID 503 (Y): CA 60.020 60.020 61.683 -1.663 RESID 503 (Y): CB 38.707 38.707 38.366 0.341 RESID 503 (Y): H 7.817 7.817 7.704 0.113 RESID 504 (L): N 120.133 120.133 118.135 1.998 RESID 504 (L): HA 3.857 3.857 3.723 0.134 RESID 504 (L): C 178.616 178.616 178.946 -0.330 RESID 504 (L): CA 58.200 58.200 58.302 -0.102 RESID 504 (L): CB 41.066 41.066 41.322 -0.256 RESID 504 (L): H 8.175 8.175 8.290 -0.115 RESID 505 (D): N 117.709 117.709 118.353 -0.644 RESID 505 (D): HA 4.307 4.307 4.218 0.089 RESID 505 (D): C 179.849 179.849 178.297 1.552 RESID 505 (D): CA 57.578 57.578 57.742 -0.164 RESID 505 (D): CB 39.811 39.811 40.783 -0.972 RESID 505 (D): H 8.308 8.308 7.790 0.518 RESID 506 (E): N 121.244 121.244 117.964 3.280 RESID 506 (E): HA 4.038 4.038 4.024 0.014 RESID 506 (E): C 179.957 179.957 178.799 1.158 RESID 506 (E): CA 59.786 59.786 58.668 1.118 RESID 506 (E): CB 29.644 29.644 29.575 0.069 RESID 506 (E): H 7.657 7.657 7.847 -0.190 RESID 507 (L): N 121.550 121.550 119.383 2.167 RESID 507 (L): HA 3.860 3.860 4.106 -0.246 RESID 507 (L): C 178.973 178.973 178.687 0.286 RESID 507 (L): CA 57.925 57.925 57.026 0.899 RESID 507 (L): CB 41.882 41.882 41.819 0.063 RESID 507 (L): H 8.255 8.255 7.704 0.551 RESID 508 (V): N 121.174 121.174 121.398 -0.224 RESID 508 (V): HA 3.522 3.522 3.453 0.069 RESID 508 (V): C 178.831 178.831 178.148 0.683 RESID 508 (V): CA 67.098 67.098 67.640 -0.542 RESID 508 (V): CB 31.988 31.988 31.542 0.446 RESID 508 (V): H 8.679 8.679 8.459 0.220 RESID 509 (E): N 120.516 120.516 119.037 1.479 RESID 509 (E): HA 4.286 4.286 3.907 0.379 RESID 509 (E): C 178.354 178.354 179.206 -0.852 RESID 509 (E): CA 58.837 58.837 59.589 -0.752 RESID 509 (E): CB 28.859 28.859 29.325 -0.466 RESID 509 (E): H 7.534 7.534 7.816 -0.282 RESID 510 (L): N 121.442 121.442 119.721 1.721 RESID 510 (L): HA 4.141 4.141 3.942 0.199 RESID 510 (L): C 177.961 177.961 178.763 -0.802 RESID 510 (L): CA 57.722 57.722 58.391 -0.669 RESID 510 (L): CB 41.776 41.776 41.584 0.192 RESID 510 (L): H 8.018 8.018 7.618 0.400 RESID 511 (H): N 119.858 119.858 118.288 1.570 RESID 511 (H): HA 3.708 3.708 4.100 -0.392 RESID 511 (H): C 176.325 176.325 177.536 -1.211 RESID 511 (H): CA 62.252 62.252 60.529 1.723 RESID 511 (H): CB 31.459 31.459 30.215 1.244 RESID 511 (H): H 9.028 9.028 8.401 0.627 RESID 512 (R): N 117.523 117.523 119.694 -2.171 RESID 512 (R): HA 3.859 3.859 3.954 -0.095 RESID 512 (R): C 179.801 179.801 178.818 0.983 RESID 512 (R): CA 59.584 59.584 59.499 0.085 RESID 512 (R): CB 30.154 30.154 30.083 0.071 RESID 512 (R): H 7.942 7.942 8.759 -0.817 RESID 513 (R): N 117.870 117.870 119.427 -1.557 RESID 513 (R): HA 4.041 4.041 4.109 -0.068 RESID 513 (R): C 179.852 179.852 178.804 1.048 RESID 513 (R): CA 58.766 58.766 58.835 -0.069 RESID 513 (R): CB 30.582 30.582 29.520 1.062 RESID 513 (R): H 7.845 7.845 8.053 -0.208 RESID 514 (L): N 119.343 119.343 120.850 -1.507 RESID 514 (L): HA 4.031 4.031 4.029 0.002 RESID 514 (L): C 178.922 178.922 179.075 -0.153 RESID 514 (L): CA 57.671 57.671 57.553 0.118 RESID 514 (L): CB 41.926 41.926 41.880 0.045 RESID 514 (L): H 8.753 8.753 8.209 0.544 RESID 515 (M): N 115.167 115.167 116.886 -1.719 RESID 515 (M): HA 4.397 4.397 4.154 0.243 RESID 515 (M): C 177.921 177.921 177.116 0.805 RESID 515 (M): CA 56.895 56.895 57.576 -0.681 RESID 515 (M): CB 31.659 31.659 32.697 -1.038 RESID 515 (M): H 7.810 7.810 8.064 -0.254 RESID 516 (T): N 106.551 106.551 107.069 -0.518 RESID 516 (T): HA 4.441 4.441 4.269 0.172 RESID 516 (T): C 174.390 174.390 175.480 -1.090 RESID 516 (T): CA 61.133 61.133 62.161 -1.028 RESID 516 (T): CB 69.787 69.787 69.782 0.005 RESID 516 (T): H 7.269 7.269 7.175 0.094 RESID 517 (L): N 123.805 123.805 123.958 -0.153 RESID 517 (L): HA 4.283 4.283 4.096 0.187 RESID 517 (L): C 177.241 177.241 175.908 1.333 RESID 517 (L): CA 56.137 56.137 56.054 0.083 RESID 517 (L): CB 42.974 42.974 42.650 0.324 RESID 517 (L): H 7.036 7.036 7.846 -0.810 RESID 518 (R): N 122.669 122.669 123.945 -1.276 RESID 518 (R): HA 4.598 4.598 4.330 0.268 RESID 518 (R): C 175.915 175.915 175.758 0.157 RESID 518 (R): CA 54.831 54.831 55.505 -0.674 RESID 518 (R): CB 32.442 32.442 29.887 2.555 RESID 518 (R): H 9.040 9.040 8.124 0.916 RESID 519 (E): N 121.385 121.385 122.976 -1.591 RESID 519 (E): HA 4.295 4.295 4.227 0.068 RESID 519 (E): C 177.016 177.016 177.514 -0.498 RESID 519 (E): CA 57.380 57.380 56.777 0.603 RESID 519 (E): CB 30.017 30.017 29.227 0.789 RESID 519 (E): H 7.172 7.172 8.497 -1.325 RESID 520 (R): N 128.171 128.171 126.548 1.623 RESID 520 (R): HA 3.811 3.811 3.978 -0.167 RESID 520 (R): C 177.930 177.930 177.924 0.006 RESID 520 (R): CA 60.867 60.867 58.747 2.120 RESID 520 (R): CB 30.187 30.187 30.050 0.137 RESID 520 (R): H 8.918 8.918 8.868 0.050 RESID 521 (H): N 116.808 116.808 119.963 -3.155 RESID 521 (H): HA 4.402 4.402 4.306 0.096 RESID 521 (H): C 177.637 177.637 177.193 0.444 RESID 521 (H): CA 59.645 59.645 59.310 0.334 RESID 521 (H): CB 28.425 28.425 29.795 -1.370 RESID 521 (H): H 9.073 9.073 8.463 0.610 RESID 522 (I): N 119.592 119.592 119.435 0.157 RESID 522 (I): HA 3.896 3.896 3.885 0.011 RESID 522 (I): C 177.866 177.866 177.514 0.352 RESID 522 (I): CA 63.397 63.397 61.912 1.485 RESID 522 (I): CB 37.650 37.650 36.590 1.060 RESID 522 (I): H 7.088 7.088 8.877 -1.789 RESID 523 (L): N 119.719 119.719 120.311 -0.592 RESID 523 (L): HA 3.819 3.819 3.798 0.021 RESID 523 (L): C 178.379 178.379 179.132 -0.753 RESID 523 (L): CA 58.386 58.386 58.603 -0.217 RESID 523 (L): CB 41.318 41.318 41.249 0.069 RESID 523 (L): H 7.905 7.905 7.728 0.177 RESID 524 (Q): N 116.700 116.700 117.525 -0.825 RESID 524 (Q): HA 3.552 3.552 3.845 -0.293 RESID 524 (Q): C 177.441 177.441 178.021 -0.580 RESID 524 (Q): CA 58.259 58.259 58.930 -0.671 RESID 524 (Q): CB 29.097 29.097 28.429 0.668 RESID 524 (Q): H 8.265 8.265 7.796 0.469 RESID 525 (Q): N 117.608 117.608 118.980 -1.372 RESID 525 (Q): HA 3.777 3.777 3.848 -0.071 RESID 525 (Q): C 179.278 179.278 178.418 0.860 RESID 525 (Q): CA 58.986 58.986 58.242 0.744 RESID 525 (Q): CB 28.545 28.545 28.164 0.381 RESID 525 (Q): H 7.300 7.300 7.674 -0.374 RESID 526 (I): N 119.883 119.883 119.694 0.189 RESID 526 (I): HA 3.434 3.434 3.286 0.148 RESID 526 (I): C 176.638 176.638 177.507 -0.869 RESID 526 (I): CA 66.116 66.116 64.850 1.266 RESID 526 (I): CB 37.581 37.581 37.589 -0.008 RESID 526 (I): H 8.039 8.039 7.929 0.110 RESID 527 (V): N 119.535 119.535 119.303 0.232 RESID 527 (V): HA 2.791 2.791 3.013 -0.222 RESID 527 (V): C 176.957 176.957 177.440 -0.483 RESID 527 (V): CA 66.371 66.371 66.710 -0.339 RESID 527 (V): CB 30.623 30.623 30.893 -0.270 RESID 527 (V): H 8.052 8.052 7.352 0.700 RESID 528 (N): N 117.957 117.957 116.388 1.569 RESID 528 (N): HA 4.138 4.138 4.220 -0.082 RESID 528 (N): C 178.148 178.148 177.703 0.445 RESID 528 (N): CA 55.696 55.696 55.867 -0.171 RESID 528 (N): CB 37.192 37.192 38.301 -1.109 RESID 528 (N): H 8.172 8.172 7.592 0.580 RESID 529 (L): N 120.654 120.654 121.372 -0.718 RESID 529 (L): HA 4.166 4.166 4.139 0.027 RESID 529 (L): C 178.908 178.908 178.331 0.577 RESID 529 (L): CA 57.870 57.870 57.626 0.244 RESID 529 (L): CB 42.512 42.512 41.489 1.023 RESID 529 (L): H 7.666 7.666 7.823 -0.157 RESID 530 (I): N 117.213 117.213 116.112 1.101 RESID 530 (I): HA 3.677 3.677 3.907 -0.230 RESID 530 (I): C 180.762 180.762 177.967 2.795 RESID 530 (I): CA 61.592 61.592 64.448 -2.856 RESID 530 (I): CB 34.726 34.726 37.623 -2.897 RESID 530 (I): H 8.543 8.543 7.817 0.726 RESID 531 (E): N 124.050 124.050 120.841 3.209 RESID 531 (E): HA 3.940 3.940 2.632 1.308 RESID 531 (E): C 178.698 178.698 178.445 0.253 RESID 531 (E): CA 59.763 59.763 59.450 0.313 RESID 531 (E): CB 27.691 27.691 28.814 -1.123 RESID 531 (E): H 9.276 9.276 8.638 0.638 RESID 532 (E): N 116.396 116.396 117.700 -1.304 RESID 532 (E): HA 3.995 3.995 4.079 -0.084 RESID 532 (E): C 178.030 178.030 178.399 -0.369 RESID 532 (E): CA 58.903 58.903 58.689 0.214 RESID 532 (E): CB 29.666 29.666 29.494 0.172 RESID 532 (E): H 7.003 7.003 7.538 -0.535 RESID 533 (T): N 107.227 107.227 113.113 -5.886 RESID 533 (T): HA 4.328 4.328 4.172 0.156 RESID 533 (T): C 176.559 176.559 175.893 0.666 RESID 533 (T): CA 63.112 63.112 64.417 -1.305 RESID 533 (T): CB 71.513 71.513 69.624 1.889 RESID 533 (T): H 7.611 7.611 7.683 -0.072 RESID 534 (G): N 106.448 106.448 107.488 -1.040 RESID 534 (G): C 174.199 174.199 175.030 -0.831 RESID 534 (G): CA 45.527 45.527 45.210 0.317 RESID 534 (G): H 7.618 7.618 8.708 -1.090 RESID 535 (H): N 121.292 121.292 123.116 -1.824 RESID 535 (H): HA 4.909 4.909 4.587 0.322 RESID 535 (H): C 172.641 172.641 173.808 -1.167 RESID 535 (H): CA 53.806 53.806 56.592 -2.786 RESID 535 (H): CB 27.013 27.013 27.634 -0.621 RESID 535 (H): H 8.430 8.430 8.343 0.087 RESID 536 (F): N 115.908 115.908 116.983 -1.075 RESID 536 (F): HA 5.282 5.282 4.905 0.377 RESID 536 (F): C 173.438 173.438 173.291 0.147 RESID 536 (F): CA 55.736 55.736 56.100 -0.364 RESID 536 (F): CB 42.099 42.099 41.636 0.463 RESID 536 (F): H 7.173 7.173 7.959 -0.786 RESID 537 (H): N 117.767 117.767 119.514 -1.747 RESID 537 (H): HA 4.667 4.667 4.653 0.014 RESID 537 (H): C 172.182 172.182 172.828 -0.646 RESID 537 (H): CA 55.264 55.264 55.577 -0.313 RESID 537 (H): CB 32.118 32.118 34.275 -2.157 RESID 537 (H): H 9.185 9.185 8.235 0.950 RESID 538 (I): N 123.861 123.861 123.197 0.664 RESID 538 (I): HA 4.986 4.986 4.516 0.470 RESID 538 (I): C 176.686 176.686 174.184 2.502 RESID 538 (I): CA 60.271 60.271 60.253 0.018 RESID 538 (I): CB 39.400 39.400 41.530 -2.130 RESID 538 (I): H 8.649 8.649 7.725 0.924 RESID 539 (T): N 119.438 119.438 121.141 -1.703 RESID 539 (T): HA 4.726 4.726 4.666 0.060 RESID 539 (T): C 173.788 173.788 173.769 0.019 RESID 539 (T): CA 60.256 60.256 59.961 0.295 RESID 539 (T): CB 70.391 70.391 71.066 -0.675 RESID 539 (T): H 9.118 9.118 8.379 0.739 RESID 540 (N): N 114.191 114.191 121.074 -6.883 RESID 540 (N): HA 4.542 4.542 4.437 0.105 RESID 540 (N): C 176.815 176.815 174.149 2.666 RESID 540 (N): CA 56.202 56.202 55.289 0.913 RESID 540 (N): CB 38.371 38.371 37.349 1.022 RESID 540 (N): H 8.569 8.569 8.680 -0.111 RESID 541 (T): N 102.711 102.711 111.392 -8.681 RESID 541 (T): HA 4.688 4.688 4.804 -0.116 RESID 541 (T): C 175.793 175.793 173.209 2.584 RESID 541 (T): CA 61.897 61.897 61.573 0.324 RESID 541 (T): CB 71.614 71.614 69.660 1.954 RESID 541 (T): H 7.913 7.913 8.008 -0.095 RESID 542 (T): N 115.756 115.756 115.870 -0.114 RESID 542 (T): HA 5.196 5.196 4.517 0.679 RESID 542 (T): C 170.174 170.174 172.358 -2.184 RESID 542 (T): CA 61.241 61.241 62.065 -0.824 RESID 542 (T): CB 72.559 72.559 70.578 1.981 RESID 542 (T): H 8.164 8.164 8.118 0.046 RESID 543 (F): N 122.724 122.724 124.005 -1.281 RESID 543 (F): HA 4.754 4.754 4.872 -0.118 RESID 543 (F): C 173.268 173.268 174.226 -0.958 RESID 543 (F): CA 57.809 57.809 57.096 0.713 RESID 543 (F): CB 41.077 41.077 40.926 0.151 RESID 543 (F): H 9.363 9.363 8.607 0.756 RESID 544 (D): N 128.063 128.063 126.180 1.883 RESID 544 (D): HA 6.057 6.057 4.951 1.106 RESID 544 (D): C 175.674 175.674 174.084 1.590 RESID 544 (D): CA 52.913 52.913 53.108 -0.195 RESID 544 (D): CB 42.879 42.879 42.624 0.255 RESID 544 (D): H 8.751 8.751 7.988 0.763 RESID 545 (F): N 114.137 114.137 116.407 -2.270 RESID 545 (F): HA 4.925 4.925 4.803 0.122 RESID 545 (F): C 171.897 171.897 173.812 -1.915 RESID 545 (F): CA 56.380 56.380 56.719 -0.339 RESID 545 (F): CB 41.371 41.371 41.036 0.335 RESID 545 (F): H 8.662 8.662 7.915 0.747 RESID 546 (D): N 121.001 121.001 122.722 -1.721 RESID 546 (D): HA 5.019 5.019 4.880 0.139 RESID 546 (D): C 178.950 178.950 176.617 2.333 RESID 546 (D): CA 52.045 52.045 53.257 -1.212 RESID 546 (D): CB 43.129 43.129 42.838 0.291 RESID 546 (D): H 9.219 9.219 8.762 0.457 RESID 547 (L): N 126.156 126.156 121.940 4.216 RESID 547 (L): HA 4.104 4.104 4.423 -0.319 RESID 547 (L): C 178.679 178.679 178.546 0.133 RESID 547 (L): CA 58.272 58.272 56.794 1.478 RESID 547 (L): CB 43.101 43.101 41.636 1.464 RESID 547 (L): H 8.623 8.623 8.757 -0.134 RESID 548 (C): N 113.743 113.743 116.771 -3.028 RESID 548 (C): HA 4.021 4.021 4.426 -0.405 RESID 548 (C): C 174.884 174.884 175.645 -0.761 RESID 548 (C): CA 61.823 61.823 59.688 2.135 RESID 548 (C): CB 27.228 27.228 26.277 0.951 RESID 548 (C): H 8.820 8.820 8.004 0.816 RESID 549 (S): N 113.613 113.613 115.276 -1.663 RESID 549 (S): HA 4.456 4.456 4.354 0.102 RESID 549 (S): C 173.519 173.519 174.297 -0.778 RESID 549 (S): CA 58.515 58.515 57.805 0.710 RESID 549 (S): CB 64.459 64.459 63.019 1.440 RESID 549 (S): H 7.720 7.720 7.457 0.263 RESID 550 (L): N 118.126 118.126 122.699 -4.573 RESID 550 (L): HA 4.471 4.471 4.327 0.144 RESID 550 (L): C 176.903 176.903 176.236 0.667 RESID 550 (L): CA 53.498 53.498 55.043 -1.545 RESID 550 (L): CB 43.619 43.619 42.711 0.908 RESID 550 (L): H 6.779 6.779 7.163 -0.384 RESID 551 (D): N 121.893 121.893 121.696 0.197 RESID 551 (D): HA 4.665 4.665 4.715 -0.050 RESID 551 (D): C 176.382 176.382 177.400 -1.018 RESID 551 (D): CA 53.535 53.535 53.263 0.272 RESID 551 (D): CB 42.051 42.051 42.268 -0.217 RESID 551 (D): H 9.082 9.082 8.412 0.670 RESID 552 (K): N 121.414 121.414 122.647 -1.233 RESID 552 (K): HA 4.149 4.149 4.007 0.142 RESID 552 (K): C 179.021 179.021 178.571 0.450 RESID 552 (K): CA 60.233 60.233 60.451 -0.218 RESID 552 (K): CB 32.495 32.495 31.787 0.708 RESID 552 (K): H 8.601 8.601 8.814 -0.213 RESID 553 (T): N 113.449 113.449 112.425 1.024 RESID 553 (T): HA 3.910 3.910 4.204 -0.294 RESID 553 (T): C 177.036 177.036 176.797 0.239 RESID 553 (T): CA 66.065 66.065 65.962 0.103 RESID 553 (T): CB 68.436 68.436 68.187 0.249 RESID 553 (T): H 8.244 8.244 8.309 -0.065 RESID 554 (T): N 120.799 120.799 118.457 2.342 RESID 554 (T): HA 3.828 3.828 4.303 -0.475 RESID 554 (T): C 176.156 176.156 175.966 0.190 RESID 554 (T): CA 66.779 66.779 65.595 1.184 RESID 554 (T): CB 67.976 67.976 68.408 -0.432 RESID 554 (T): H 7.862 7.862 8.113 -0.251 RESID 555 (V): N 122.618 122.618 122.961 -0.343 RESID 555 (V): HA 3.366 3.366 3.655 -0.289 RESID 555 (V): C 177.296 177.296 177.456 -0.160 RESID 555 (V): CA 68.041 68.041 66.842 1.199 RESID 555 (V): CB 31.715 31.715 31.130 0.585 RESID 555 (V): H 7.970 7.970 8.753 -0.783 RESID 556 (R): N 118.700 118.700 118.196 0.504 RESID 556 (R): HA 4.420 4.420 4.179 0.241 RESID 556 (R): C 180.076 180.076 179.088 0.988 RESID 556 (R): CA 58.628 58.628 58.624 0.004 RESID 556 (R): CB 29.147 29.147 29.790 -0.643 RESID 556 (R): H 8.342 8.342 7.635 0.707 RESID 557 (K): N 120.947 120.947 119.960 0.987 RESID 557 (K): HA 3.913 3.913 4.042 -0.129 RESID 557 (K): C 178.774 178.774 178.767 0.007 RESID 557 (K): CA 59.270 59.270 58.978 0.291 RESID 557 (K): CB 32.075 32.075 32.397 -0.322 RESID 557 (K): H 7.670 7.670 7.414 0.256 RESID 558 (L): N 120.582 120.582 122.227 -1.645 RESID 558 (L): HA 3.704 3.704 4.261 -0.557 RESID 558 (L): C 178.702 178.702 178.387 0.315 RESID 558 (L): CA 58.682 58.682 58.129 0.553 RESID 558 (L): CB 42.744 42.744 41.363 1.381 RESID 558 (L): H 8.166 8.166 8.207 -0.041 RESID 559 (Q): N 115.514 115.514 116.477 -0.963 RESID 559 (Q): HA 3.869 3.869 3.894 -0.025 RESID 559 (Q): C 179.502 179.502 178.583 0.919 RESID 559 (Q): CA 59.568 59.568 58.964 0.604 RESID 559 (Q): CB 28.527 28.527 28.193 0.334 RESID 559 (Q): H 8.441 8.441 8.233 0.208 RESID 560 (S): N 115.703 115.703 115.734 -0.031 RESID 560 (S): HA 4.310 4.310 4.141 0.169 RESID 560 (S): C 176.997 176.997 176.244 0.753 RESID 560 (S): CA 61.535 61.535 61.518 0.017 RESID 560 (S): CB 62.810 62.810 62.817 -0.007 RESID 560 (S): H 7.883 7.883 7.487 0.396 RESID 561 (Y): N 121.470 121.470 121.937 -0.467 RESID 561 (Y): HA 4.667 4.667 4.282 0.385 RESID 561 (Y): C 178.019 178.019 178.791 -0.772 RESID 561 (Y): CA 57.854 57.854 61.419 -3.565 RESID 561 (Y): CB 36.842 36.842 38.034 -1.192 RESID 561 (Y): H 7.856 7.856 7.726 0.130 RESID 562 (L): N 117.382 117.382 118.139 -0.757 RESID 562 (L): HA 4.233 4.233 3.856 0.377 RESID 562 (L): C 178.086 178.086 178.688 -0.602 RESID 562 (L): CA 55.989 55.989 57.986 -1.997 RESID 562 (L): CB 41.606 41.606 41.479 0.127 RESID 562 (L): H 7.618 7.618 7.820 -0.202 RESID 563 (E): N 119.602 119.602 117.707 1.895 RESID 563 (E): HA 4.313 4.313 4.087 0.226 RESID 563 (E): C 177.407 177.407 177.233 0.174 RESID 563 (E): CA 57.577 57.577 58.287 -0.710 RESID 563 (E): CB 30.072 30.072 29.896 0.176 RESID 563 (E): H 7.724 7.724 7.640 0.084 RESID 564 (T): N 112.400 112.400 113.135 -0.735 RESID 564 (T): HA 4.416 4.416 4.044 0.372 RESID 564 (T): C 174.998 174.998 174.978 0.020 RESID 564 (T): CA 62.021 62.021 63.938 -1.917 RESID 564 (T): CB 69.690 69.690 69.261 0.429 RESID 564 (T): H 8.019 8.019 8.149 -0.130 RESID 565 (S): N 117.680 117.680 114.761 2.919 RESID 565 (S): HA 4.463 4.463 4.040 0.423 RESID 565 (S): C 175.109 175.109 174.547 0.562 RESID 565 (S): CA 58.814 58.814 59.604 -0.790 RESID 565 (S): CB 63.945 63.945 61.906 2.039 RESID 565 (S): H 8.136 8.136 8.661 -0.525 RESID 566 (G): N 111.023 111.023 107.866 3.157 RESID 566 (G): C 174.384 174.384 174.648 -0.264 RESID 566 (G): CA 45.575 45.575 45.499 0.076 RESID 566 (G): H 8.510 8.510 8.177 0.333 RESID 567 (T): N 113.077 113.077 113.709 -0.632 RESID 567 (T): HA 4.405 4.405 4.286 0.119 RESID 567 (T): C 173.995 173.995 175.291 -1.296 RESID 567 (T): CA 61.713 61.713 61.939 -0.226 RESID 567 (T): CB 70.013 70.013 69.527 0.486 RESID 567 (T): H 8.061 8.061 7.492 0.569 N HA C CA CB H RESID 502 (A): -2.062 0.057 1.240 0.107 0.056 0.297 RESID 503 (Y): 0.137 0.338 -0.384 -1.663 0.341 0.113 RESID 504 (L): 1.998 0.134 -0.330 -0.102 -0.256 -0.115 RESID 505 (D): -0.644 0.089 1.552 -0.164 -0.972 0.518 RESID 506 (E): 3.280 0.014 1.158 1.118 0.069 -0.190 RESID 507 (L): 2.167 -0.246 0.286 0.899 0.063 0.551 RESID 508 (V): -0.224 0.069 0.683 -0.542 0.446 0.220 RESID 509 (E): 1.479 0.379 -0.852 -0.752 -0.466 -0.282 RESID 510 (L): 1.721 0.199 -0.802 -0.669 0.192 0.400 RESID 511 (H): 1.570 -0.392 -1.211 1.723 1.244 0.627 RESID 512 (R): -2.171 -0.095 0.983 0.085 0.071 -0.817 RESID 513 (R): -1.557 -0.068 1.048 -0.069 1.062 -0.208 RESID 514 (L): -1.507 0.002 -0.153 0.118 0.045 0.544 RESID 515 (M): -1.719 0.243 0.805 -0.681 -1.038 -0.254 RESID 516 (T): -0.518 0.172 -1.090 -1.028 0.005 0.094 RESID 517 (L): -0.153 0.187 1.333 0.083 0.324 -0.810 RESID 518 (R): -1.276 0.268 0.157 -0.674 2.555 0.916 RESID 519 (E): -1.591 0.068 -0.498 0.603 0.789 -1.325 RESID 520 (R): 1.623 -0.167 0.006 2.120 0.137 0.050 RESID 521 (H): -3.155 0.096 0.444 0.334 -1.370 0.610 RESID 522 (I): 0.157 0.011 0.352 1.485 1.060 -1.789 RESID 523 (L): -0.592 0.021 -0.753 -0.217 0.069 0.177 RESID 524 (Q): -0.825 -0.293 -0.580 -0.671 0.668 0.469 RESID 525 (Q): -1.372 -0.071 0.860 0.744 0.381 -0.374 RESID 526 (I): 0.189 0.148 -0.869 1.266 -0.008 0.110 RESID 527 (V): 0.232 -0.222 -0.483 -0.339 -0.270 0.700 RESID 528 (N): 1.569 -0.082 0.445 -0.171 -1.109 0.580 RESID 529 (L): -0.718 0.027 0.577 0.244 1.023 -0.157 RESID 530 (I): 1.101 -0.230 2.795 -2.856 -2.897 0.726 RESID 531 (E): 3.209 1.308 0.253 0.313 -1.123 0.638 RESID 532 (E): -1.304 -0.084 -0.369 0.214 0.172 -0.535 RESID 533 (T): -5.886 0.156 0.666 -1.305 1.889 -0.072 RESID 534 (G): -1.040 ----- -0.831 0.317 ----- -1.090 RESID 535 (H): -1.824 0.322 -1.167 -2.786 -0.621 0.087 RESID 536 (F): -1.075 0.377 0.147 -0.364 0.463 -0.786 RESID 537 (H): -1.747 0.014 -0.646 -0.313 -2.157 0.950 RESID 538 (I): 0.664 0.470 2.502 0.018 -2.130 0.924 RESID 539 (T): -1.703 0.060 0.019 0.295 -0.675 0.739 RESID 540 (N): -6.883 0.105 2.666 0.913 1.022 -0.111 RESID 541 (T): -8.681 -0.116 2.584 0.324 1.954 -0.095 RESID 542 (T): -0.114 0.679 -2.184 -0.824 1.981 0.046 RESID 543 (F): -1.281 -0.118 -0.958 0.713 0.151 0.756 RESID 544 (D): 1.883 1.106 1.590 -0.195 0.255 0.763 RESID 545 (F): -2.270 0.122 -1.915 -0.339 0.335 0.747 RESID 546 (D): -1.721 0.139 2.333 -1.212 0.291 0.457 RESID 547 (L): 4.216 -0.319 0.133 1.478 1.464 -0.134 RESID 548 (C): -3.028 -0.405 -0.761 2.135 0.951 0.816 RESID 549 (S): -1.663 0.102 -0.778 0.710 1.440 0.263 RESID 550 (L): -4.573 0.144 0.667 -1.545 0.908 -0.384 RESID 551 (D): 0.197 -0.050 -1.018 0.272 -0.217 0.670 RESID 552 (K): -1.233 0.142 0.450 -0.218 0.708 -0.213 RESID 553 (T): 1.024 -0.294 0.239 0.103 0.249 -0.065 RESID 554 (T): 2.342 -0.475 0.190 1.184 -0.432 -0.251 RESID 555 (V): -0.343 -0.289 -0.160 1.199 0.585 -0.783 RESID 556 (R): 0.504 0.241 0.988 0.004 -0.643 0.707 RESID 557 (K): 0.987 -0.129 0.007 0.291 -0.322 0.256 RESID 558 (L): -1.645 -0.557 0.315 0.553 1.381 -0.041 RESID 559 (Q): -0.963 -0.025 0.919 0.604 0.334 0.208 RESID 560 (S): -0.031 0.169 0.753 0.017 -0.007 0.396 RESID 561 (Y): -0.467 0.385 -0.772 -3.565 -1.192 0.130 RESID 562 (L): -0.757 0.377 -0.602 -1.997 0.127 -0.202 RESID 563 (E): 1.895 0.226 0.174 -0.710 0.176 0.084 RESID 564 (T): -0.735 0.372 0.020 -1.917 0.429 -0.130 RESID 565 (S): 2.919 0.423 0.562 -0.790 2.039 -0.525 RESID 566 (G): 3.157 ----- -0.264 0.076 ----- 0.333 RESID 567 (T): -0.632 0.119 -1.296 -0.226 0.486 0.569 DATA CS_STAT_INFO N RMS: 2.335 ppm Count: 67 Average Difference: 0.412 +/- 2.315 ppm DATA CS_STAT_INFO HA RMS: 0.318 ppm Count: 69 Average Difference: -0.083 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 1.067 ppm Count: 67 Average Difference: -0.151 +/- 1.064 ppm DATA CS_STAT_INFO CA RMS: 1.098 ppm Count: 67 Average Difference: 0.069 +/- 1.104 ppm DATA CS_STAT_INFO CB RMS: 1.016 ppm Count: 65 Average Difference: -0.200 +/- 1.004 ppm DATA CS_STAT_INFO HN RMS: 0.567 ppm Count: 67 Average Difference: -0.101 +/- 0.562 ppm