For BMRB entry 25657: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.288 0.263 RESID 484 (K): CA 55.960 55.960 56.157 -0.197 RESID 484 (K): CB 32.962 32.962 33.227 -0.265 RESID 488 (A): HA 3.926 3.926 3.968 -0.042 RESID 488 (A): CA 54.682 54.682 54.835 -0.153 RESID 488 (A): CB 18.652 18.652 17.971 0.680 RESID 489 (A): HA 3.910 3.910 3.953 -0.043 RESID 489 (A): CA 54.563 54.563 55.067 -0.504 RESID 489 (A): CB 18.733 18.733 18.182 0.551 RESID 490 (I): HA 4.120 4.120 3.616 0.504 RESID 490 (I): CA 61.752 61.752 64.049 -2.297 RESID 490 (I): CB 38.584 38.584 36.852 1.732 RESID 493 (L): HA 4.293 4.293 4.125 0.168 RESID 493 (L): CA 55.121 55.121 57.253 -2.132 RESID 493 (L): CB 42.180 42.180 41.778 0.402 RESID 494 (G): CA 47.527 47.527 46.925 0.602 RESID 496 (A): HA 4.034 4.034 4.272 -0.238 RESID 496 (A): CA 55.704 55.704 54.596 1.108 RESID 496 (A): CB 19.830 19.830 18.228 1.602 RESID 497 (F): HA 4.621 4.621 4.332 0.289 RESID 497 (F): CA 57.493 57.493 58.606 -1.113 RESID 497 (F): CB 38.584 38.584 37.738 0.846 RESID 498 (A): HA 3.822 3.822 4.043 -0.221 RESID 498 (A): CA 54.735 54.735 54.731 0.004 RESID 498 (A): CB 18.397 18.397 18.322 0.075 RESID 500 (S): N 113.984 113.984 115.673 -1.689 RESID 500 (S): HA 4.200 4.200 4.054 0.146 RESID 500 (S): CA 60.559 60.559 60.146 0.413 RESID 500 (S): CB 65.159 65.159 62.972 2.187 RESID 500 (S): H 8.124 8.124 7.875 0.249 RESID 501 (K): N 118.485 118.485 119.675 -1.190 RESID 501 (K): HA 4.276 4.276 4.060 0.216 RESID 501 (K): CA 55.960 55.960 55.946 0.014 RESID 501 (K): H 8.419 8.419 7.700 0.719 RESID 502 (N): N 115.874 115.874 118.806 -2.932 RESID 502 (N): HA 4.275 4.275 4.895 -0.620 RESID 502 (N): CA 55.449 55.449 52.379 3.070 RESID 502 (N): CB 39.861 39.861 41.392 -1.531 RESID 502 (N): H 6.247 6.247 7.900 -1.653 RESID 503 (D): N 127.293 127.293 124.121 3.172 RESID 503 (D): HA 4.551 4.551 4.275 0.276 RESID 503 (D): CA 56.982 56.982 56.845 0.137 RESID 503 (D): CB 41.395 41.395 40.516 0.879 RESID 503 (D): H 8.734 8.734 8.975 -0.241 RESID 504 (E): N 123.432 123.432 120.418 3.014 RESID 504 (E): HA 4.094 4.094 4.149 -0.055 RESID 504 (E): CA 59.282 59.282 59.052 0.230 RESID 504 (E): CB 28.618 28.618 29.734 -1.116 RESID 504 (E): H 8.208 8.208 7.803 0.405 RESID 505 (V): N 121.171 121.171 120.479 0.692 RESID 505 (V): HA 3.284 3.284 3.687 -0.403 RESID 505 (V): CA 66.547 66.547 65.758 0.789 RESID 505 (V): CB 30.918 30.918 31.571 -0.653 RESID 505 (V): H 8.343 8.343 7.757 0.586 RESID 506 (L): N 120.468 120.468 120.476 -0.008 RESID 506 (L): HA 3.956 3.956 4.055 -0.099 RESID 506 (L): CA 58.667 58.667 58.342 0.325 RESID 506 (L): CB 41.139 41.139 41.581 -0.442 RESID 506 (L): H 7.677 7.677 8.012 -0.335 RESID 507 (G): N 102.846 102.846 105.931 -3.085 RESID 507 (G): CA 46.428 46.428 46.612 -0.184 RESID 507 (G): H 7.864 7.864 7.462 0.402 RESID 508 (L): N 119.101 119.101 121.385 -2.284 RESID 508 (L): HA 4.209 4.209 4.387 -0.178 RESID 508 (L): CA 56.471 56.471 56.988 -0.517 RESID 508 (L): CB 43.362 43.362 42.182 1.180 RESID 508 (L): H 7.368 7.368 7.354 0.014 RESID 509 (L): N 112.199 112.199 119.813 -7.614 RESID 509 (L): HA 4.387 4.387 4.046 0.341 RESID 509 (L): CA 55.073 55.073 58.048 -2.975 RESID 509 (L): CB 42.111 42.111 40.762 1.349 RESID 509 (L): H 8.043 8.043 8.521 -0.478 RESID 510 (L): N 124.597 124.597 120.030 4.567 RESID 510 (L): HA 3.986 3.986 4.044 -0.058 RESID 510 (L): CA 59.537 59.537 60.438 -0.901 RESID 510 (L): CB 38.809 38.809 38.535 0.273 RESID 510 (L): H 9.023 9.023 7.650 1.373 RESID 511 (P): HA 4.188 4.188 4.148 0.040 RESID 511 (P): CA 65.159 65.159 66.068 -0.909 RESID 511 (P): CB 31.173 31.173 31.257 -0.084 RESID 512 (I): N 116.144 116.144 115.378 0.766 RESID 512 (I): HA 3.555 3.555 3.843 -0.288 RESID 512 (I): CA 63.626 63.626 63.534 0.092 RESID 512 (I): CB 37.562 37.562 37.772 -0.209 RESID 512 (I): H 6.740 6.740 7.390 -0.650 RESID 513 (A): N 120.058 120.058 121.838 -1.780 RESID 513 (A): HA 4.001 4.001 4.327 -0.326 RESID 513 (A): CA 54.684 54.684 53.459 1.225 RESID 513 (A): CB 17.961 17.961 19.135 -1.174 RESID 513 (A): H 7.742 7.742 8.000 -0.258 RESID 514 (A): N 112.305 112.305 119.569 -7.264 RESID 514 (A): HA 4.043 4.043 4.370 -0.327 RESID 514 (A): CA 51.908 51.908 51.676 0.232 RESID 514 (A): CB 19.430 19.430 19.434 -0.004 RESID 514 (A): H 7.900 7.900 7.576 0.324 RESID 515 (S): N 113.093 113.093 113.494 -0.401 RESID 515 (S): HA 4.372 4.372 4.228 0.144 RESID 515 (S): CA 57.781 57.781 59.067 -1.286 RESID 515 (S): CB 63.115 63.115 62.490 0.625 RESID 515 (S): H 7.103 7.103 7.593 -0.490 RESID 516 (T): N 115.846 115.846 114.886 0.960 RESID 516 (T): HA 4.187 4.187 4.285 -0.098 RESID 516 (T): CA 62.093 62.093 64.001 -1.908 RESID 516 (T): CB 67.714 67.714 69.172 -1.458 RESID 516 (T): H 8.161 8.161 8.696 -0.535 RESID 517 (D): N 118.302 118.302 118.380 -0.078 RESID 517 (D): HA 4.574 4.574 4.551 0.023 RESID 517 (D): CA 54.171 54.171 53.952 0.219 RESID 517 (D): CB 41.139 41.139 41.053 0.086 RESID 517 (D): H 8.295 8.295 8.075 0.220 RESID 518 (L): N 121.136 121.136 121.018 0.118 RESID 518 (L): HA 4.531 4.531 4.353 0.178 RESID 518 (L): CA 53.050 53.050 54.035 -0.985 RESID 518 (L): CB 40.884 40.884 41.093 -0.209 RESID 518 (L): H 7.150 7.150 7.938 -0.788 RESID 519 (P): HA 4.385 4.385 4.313 0.072 RESID 519 (P): CA 63.115 63.115 62.952 0.164 RESID 519 (P): CB 32.195 32.195 32.025 0.170 RESID 520 (I): N 121.919 121.919 117.600 4.319 RESID 520 (I): HA 3.760 3.760 3.807 -0.047 RESID 520 (I): CA 63.881 63.881 63.737 0.144 RESID 520 (I): CB 37.817 37.817 37.792 0.025 RESID 520 (I): H 8.655 8.655 8.462 0.193 RESID 522 (T): N 114.698 114.698 112.864 1.834 RESID 522 (T): HA 3.647 3.647 3.986 -0.339 RESID 522 (T): CA 65.670 65.670 65.526 0.144 RESID 522 (T): CB 68.481 68.481 68.057 0.424 RESID 522 (T): H 6.636 6.636 7.721 -1.085 RESID 523 (A): N 122.860 122.860 124.032 -1.172 RESID 523 (A): HA 3.940 3.940 3.988 -0.048 RESID 523 (A): CA 55.415 55.415 54.956 0.459 RESID 523 (A): CB 18.392 18.392 18.085 0.307 RESID 523 (A): H 7.251 7.251 7.420 -0.169 RESID 524 (A): N 121.541 121.541 120.833 0.708 RESID 524 (A): HA 3.933 3.933 3.949 -0.016 RESID 524 (A): CA 55.193 55.193 55.525 -0.332 RESID 524 (A): CB 18.652 18.652 18.481 0.171 RESID 524 (A): H 9.218 9.218 8.182 1.036 RESID 526 (A): HA 3.886 3.886 3.907 -0.021 RESID 526 (A): CA 55.544 55.544 55.231 0.313 RESID 526 (A): CB 18.113 18.113 17.999 0.114 RESID 527 (S): HA 3.932 3.932 4.154 -0.222 RESID 527 (S): CA 60.304 60.304 62.340 -2.036 RESID 527 (S): CB 62.859 62.859 62.943 -0.083 RESID 528 (L): HA 4.030 4.030 3.948 0.082 RESID 528 (L): CA 57.252 57.252 57.998 -0.746 RESID 528 (L): CB 41.555 41.555 41.744 -0.189 RESID 529 (A): HA 4.312 4.312 3.956 0.356 RESID 529 (A): CA 52.127 52.127 55.034 -2.907 RESID 529 (A): CB 18.908 18.908 18.162 0.746 RESID 530 (L): HA 3.931 3.931 4.112 -0.181 RESID 530 (L): CA 57.493 57.493 57.950 -0.457 RESID 530 (L): CB 42.161 42.161 42.046 0.115 RESID 531 (A): N 121.603 121.603 121.192 0.411 RESID 531 (A): HA 3.874 3.874 3.948 -0.074 RESID 531 (A): CA 55.704 55.704 55.398 0.305 RESID 531 (A): CB 19.842 19.842 18.282 1.560 RESID 531 (A): H 8.675 8.675 7.718 0.957 RESID 533 (V): HA 4.073 4.073 3.951 0.122 RESID 533 (V): CA 66.437 66.437 65.924 0.513 RESID 533 (V): CB 31.684 31.684 32.734 -1.050 RESID 535 (V): N 125.207 125.207 119.444 5.763 RESID 535 (V): HA 4.047 4.047 3.771 0.276 RESID 535 (V): CA 62.093 62.093 64.316 -2.223 RESID 535 (V): CB 30.918 30.918 31.864 -0.946 RESID 535 (V): H 6.624 6.624 8.317 -1.693 RESID 536 (G): N 116.145 116.145 107.085 9.060 RESID 536 (G): CA 45.994 45.994 45.351 0.643 RESID 536 (G): H 7.749 7.749 7.769 -0.020 RESID 537 (T): N 116.707 116.707 113.407 3.300 RESID 537 (T): HA 4.262 4.262 4.670 -0.408 RESID 537 (T): CA 62.604 62.604 60.658 1.946 RESID 537 (T): CB 72.058 72.058 70.922 1.136 RESID 537 (T): H 7.962 7.962 7.508 0.454 RESID 538 (C): N 114.912 114.912 117.258 -2.346 RESID 538 (C): HA 4.308 4.308 4.826 -0.518 RESID 538 (C): CB 36.284 36.284 30.553 5.731 RESID 538 (C): H 8.598 8.598 8.329 0.269 RESID 539 (N): N 114.935 114.935 120.677 -5.742 RESID 539 (N): HA 4.121 4.121 4.803 -0.682 RESID 539 (N): CA 56.215 56.215 52.428 3.787 RESID 539 (N): CB 40.628 40.628 41.037 -0.409 RESID 539 (N): H 6.886 6.886 8.353 -1.467 RESID 540 (G): N 120.207 120.207 111.054 9.153 RESID 540 (G): CA 47.527 47.527 45.865 1.662 RESID 540 (G): H 9.345 9.345 8.743 0.602 RESID 541 (D): N 123.940 123.940 122.966 0.974 RESID 541 (D): HA 4.442 4.442 4.420 0.022 RESID 541 (D): CA 57.493 57.493 56.889 0.604 RESID 541 (D): CB 39.861 39.861 40.253 -0.392 RESID 541 (D): H 7.768 7.768 8.947 -1.179 RESID 542 (I): N 121.748 121.748 117.365 4.383 RESID 542 (I): HA 3.423 3.423 3.553 -0.130 RESID 542 (I): CA 64.903 64.903 64.579 0.324 RESID 542 (I): CB 37.562 37.562 37.142 0.420 RESID 542 (I): H 8.866 8.866 7.894 0.972 RESID 543 (T): N 117.103 117.103 115.691 1.412 RESID 543 (T): HA 3.535 3.535 4.065 -0.530 RESID 543 (T): CA 68.481 68.481 67.204 1.278 RESID 543 (T): CB 68.481 68.481 68.073 0.408 RESID 543 (T): H 8.047 8.047 8.028 0.019 RESID 544 (T): N 117.176 117.176 119.398 -2.222 RESID 544 (T): HA 3.749 3.749 3.868 -0.119 RESID 544 (T): CA 66.692 66.692 67.107 -0.415 RESID 544 (T): CB 68.736 68.736 68.246 0.491 RESID 544 (T): H 8.240 8.240 8.058 0.182 RESID 545 (S): N 117.103 117.103 118.279 -1.176 RESID 545 (S): HA 4.165 4.165 4.204 -0.039 RESID 545 (S): CA 62.348 62.348 61.948 0.400 RESID 545 (S): CB 62.348 62.348 63.199 -0.851 RESID 545 (S): H 7.407 7.407 7.581 -0.174 RESID 546 (I): N 122.380 122.380 122.299 0.081 RESID 546 (I): HA 3.463 3.463 3.834 -0.371 RESID 546 (I): CA 66.242 66.242 65.165 1.077 RESID 546 (I): CB 38.328 38.328 38.222 0.106 RESID 546 (I): H 7.830 7.830 8.282 -0.452 RESID 547 (M): N 117.942 117.942 120.343 -2.401 RESID 547 (M): HA 4.498 4.498 4.344 0.154 RESID 547 (M): CA 56.982 56.982 58.657 -1.675 RESID 547 (M): CB 30.197 30.197 32.412 -2.215 RESID 547 (M): H 8.524 8.524 8.494 0.030 RESID 548 (D): N 119.475 119.475 119.051 0.424 RESID 548 (D): HA 4.497 4.497 4.316 0.181 RESID 548 (D): CA 57.493 57.493 57.552 -0.059 RESID 548 (D): CB 39.350 39.350 40.147 -0.797 RESID 548 (D): H 8.820 8.820 8.378 0.442 RESID 549 (N): N 116.905 116.905 117.825 -0.920 RESID 549 (N): HA 4.141 4.141 4.563 -0.422 RESID 549 (N): CA 57.493 57.493 55.350 2.143 RESID 549 (N): CB 41.139 41.139 38.401 2.738 RESID 549 (N): H 7.443 7.443 7.839 -0.396 RESID 550 (F): N 115.303 115.303 119.487 -4.184 RESID 550 (F): HA 4.384 4.384 4.268 0.116 RESID 550 (F): CA 60.815 60.815 61.721 -0.907 RESID 550 (F): CB 39.409 39.409 39.100 0.309 RESID 550 (F): H 7.283 7.283 7.511 -0.228 RESID 551 (L): N 117.577 117.577 116.463 1.114 RESID 551 (L): HA 4.313 4.313 4.615 -0.302 RESID 551 (L): CA 56.471 56.471 56.082 0.389 RESID 551 (L): CB 43.183 43.183 42.259 0.924 RESID 551 (L): H 8.274 8.274 7.667 0.607 RESID 552 (E): N 115.846 115.846 118.268 -2.422 RESID 552 (E): HA 3.942 3.942 4.245 -0.303 RESID 552 (E): CA 59.282 59.282 56.396 2.886 RESID 552 (E): CB 29.103 29.103 29.642 -0.539 RESID 552 (E): H 8.161 8.161 7.731 0.430 RESID 553 (R): N 116.743 116.743 119.140 -2.397 RESID 553 (R): HA 4.574 4.574 4.106 0.468 RESID 553 (R): CA 55.960 55.960 57.171 -1.211 RESID 553 (R): CB 30.662 30.662 29.724 0.938 RESID 553 (R): H 6.884 6.884 7.566 -0.682 RESID 554 (T): N 110.707 110.707 116.462 -5.755 RESID 554 (T): HA 4.389 4.389 4.351 0.038 RESID 554 (T): CA 61.070 61.070 60.350 0.720 RESID 554 (T): CB 71.292 71.292 69.936 1.356 RESID 554 (T): H 8.620 8.620 7.849 0.771 RESID 555 (A): N 122.620 122.620 124.698 -2.078 RESID 555 (A): HA 4.096 4.096 3.991 0.105 RESID 555 (A): CA 55.354 55.354 54.773 0.581 RESID 555 (A): CB 18.127 18.127 18.350 -0.223 RESID 555 (A): H 8.682 8.682 8.548 0.134 RESID 556 (I): N 114.464 114.464 118.328 -3.864 RESID 556 (I): HA 3.889 3.889 3.608 0.281 RESID 556 (I): CA 63.370 63.370 62.418 0.952 RESID 556 (I): CB 38.073 38.073 37.416 0.657 RESID 556 (I): H 7.702 7.702 7.826 -0.124 RESID 557 (E): N 121.301 121.301 119.865 1.436 RESID 557 (E): HA 4.256 4.256 3.641 0.615 RESID 557 (E): CA 58.771 58.771 58.195 0.576 RESID 557 (E): CB 31.316 31.316 28.845 2.471 RESID 557 (E): H 7.545 7.545 8.272 -0.727 RESID 558 (L): N 118.899 118.899 115.255 3.644 RESID 558 (L): HA 4.062 4.062 4.173 -0.111 RESID 558 (L): CA 58.004 58.004 55.775 2.229 RESID 558 (L): CB 42.417 42.417 41.242 1.175 RESID 558 (L): H 7.829 7.829 7.613 0.216 RESID 562 (W): HA 4.366 4.366 4.409 -0.043 RESID 562 (W): CA 59.793 59.793 60.702 -0.909 RESID 562 (W): CB 28.874 28.874 28.950 -0.076 RESID 563 (V): HA 3.659 3.659 2.588 1.071 RESID 563 (V): CA 65.926 65.926 64.808 1.117 RESID 563 (V): CB 31.429 31.429 30.889 0.540 RESID 564 (R): HA 4.273 4.273 3.889 0.384 RESID 564 (R): CA 56.982 56.982 59.249 -2.267 RESID 564 (R): CB 30.151 30.151 29.786 0.365 RESID 566 (L): HA 4.057 4.057 3.909 0.148 RESID 566 (L): CA 57.749 57.749 58.113 -0.364 RESID 566 (L): CB 41.139 41.139 41.596 -0.457 RESID 567 (A): HA 4.004 4.004 4.269 -0.265 RESID 567 (A): CA 54.427 54.427 54.917 -0.490 RESID 567 (A): CB 19.419 19.419 18.340 1.079 RESID 569 (A): N 123.940 123.940 121.299 2.641 RESID 569 (A): HA 3.741 3.741 4.148 -0.407 RESID 569 (A): CB 17.725 17.725 18.249 -0.524 RESID 570 (L): N 117.193 117.193 117.692 -0.499 RESID 570 (L): HA 4.039 4.039 4.290 -0.251 RESID 570 (L): CA 57.749 57.749 57.557 0.192 RESID 570 (L): CB 41.906 41.906 42.048 -0.143 RESID 570 (L): H 7.636 7.636 7.601 0.035 RESID 573 (L): N 123.340 123.340 119.866 3.474 RESID 573 (L): HA 4.150 4.150 4.050 0.100 RESID 573 (L): CA 57.757 57.757 57.560 0.197 RESID 573 (L): CB 42.417 42.417 42.280 0.137 RESID 573 (L): H 8.510 8.510 7.703 0.807 RESID 574 (Y): N 114.647 114.647 113.871 0.776 RESID 574 (Y): H 7.510 7.510 7.389 0.121 RESID 575 (M): N 123.163 123.163 120.585 2.578 RESID 575 (M): HA 4.363 4.363 4.187 0.176 RESID 575 (M): CA 55.449 55.449 58.830 -3.381 RESID 575 (M): CB 29.385 29.385 32.906 -3.521 RESID 575 (M): H 7.209 7.209 7.380 -0.171 RESID 579 (E): N 123.708 123.708 123.579 0.129 RESID 579 (E): HA 4.402 4.402 4.095 0.307 RESID 579 (E): CA 57.749 57.749 59.361 -1.612 RESID 579 (E): CB 29.193 29.193 29.806 -0.613 RESID 579 (E): H 8.893 8.893 9.131 -0.238 RESID 580 (Q): N 119.901 119.901 118.768 1.133 RESID 580 (Q): HA 4.231 4.231 4.057 0.174 RESID 580 (Q): CA 58.200 58.200 58.669 -0.469 RESID 580 (Q): CB 29.385 29.385 28.258 1.127 RESID 580 (Q): H 7.768 7.768 8.251 -0.483 RESID 581 (V): N 118.005 118.005 119.550 -1.545 RESID 581 (V): HA 3.786 3.786 3.332 0.454 RESID 581 (V): CA 61.326 61.326 66.405 -5.079 RESID 581 (V): CB 34.495 34.495 30.808 3.687 RESID 581 (V): H 8.874 8.874 8.010 0.864 RESID 582 (D): N 123.700 123.700 118.640 5.060 RESID 582 (D): HA 4.161 4.161 4.372 -0.211 RESID 582 (D): CA 58.260 58.260 57.173 1.087 RESID 582 (D): CB 39.355 39.355 40.607 -1.252 RESID 582 (D): H 7.604 7.604 7.805 -0.201 RESID 583 (D): N 119.292 119.292 120.621 -1.329 RESID 583 (D): HA 4.546 4.546 4.459 0.087 RESID 583 (D): CA 54.938 54.938 56.521 -1.583 RESID 583 (D): CB 40.628 40.628 40.976 -0.348 RESID 583 (D): H 8.376 8.376 7.827 0.549 RESID 584 (V): N 121.900 121.900 120.638 1.262 RESID 584 (V): HA 3.727 3.727 3.526 0.201 RESID 584 (V): CA 65.159 65.159 66.421 -1.262 RESID 584 (V): CB 31.429 31.429 31.683 -0.254 RESID 584 (V): H 7.732 7.732 8.322 -0.590 RESID 585 (L): N 119.481 119.481 119.356 0.125 RESID 585 (L): HA 3.879 3.879 3.789 0.090 RESID 585 (L): CA 57.493 57.493 58.416 -0.923 RESID 585 (L): CB 40.628 40.628 41.005 -0.377 RESID 585 (L): H 8.018 8.018 7.903 0.115 RESID 586 (E): N 118.081 118.081 117.718 0.363 RESID 586 (E): HA 4.283 4.283 3.938 0.345 RESID 586 (E): CA 55.704 55.704 59.648 -3.944 RESID 586 (E): CB 29.129 29.129 29.145 -0.017 RESID 586 (E): H 7.729 7.729 7.800 -0.071 RESID 587 (T): HA 3.882 3.882 4.078 -0.196 RESID 587 (T): CA 66.400 66.400 66.199 0.201 RESID 587 (T): CB 68.288 68.288 68.310 -0.022 RESID 588 (I): HA 3.484 3.484 3.559 -0.075 RESID 588 (I): CA 64.025 64.025 64.520 -0.495 RESID 588 (I): CB 37.562 37.562 37.575 -0.013 RESID 589 (S): HA 4.403 4.403 4.122 0.281 RESID 589 (S): CA 58.477 58.477 60.745 -2.268 RESID 589 (S): CB 63.314 63.314 63.657 -0.343 RESID 590 (A): N 121.916 121.916 122.993 -1.077 RESID 590 (A): HA 4.329 4.329 4.130 0.199 RESID 590 (A): CA 51.871 51.871 53.919 -2.048 RESID 590 (A): CB 19.324 19.324 19.203 0.121 RESID 590 (A): H 7.097 7.097 7.162 -0.065 RESID 591 (I): N 119.802 119.802 119.804 -0.002 RESID 591 (I): HA 4.175 4.175 4.068 0.107 RESID 591 (I): CA 61.070 61.070 60.729 0.341 RESID 591 (I): CB 38.584 38.584 38.530 0.054 RESID 591 (I): H 7.990 7.990 7.331 0.659 RESID 593 (H): HA 4.874 4.874 4.991 -0.117 RESID 593 (H): CA 53.660 53.660 53.480 0.180 RESID 593 (H): CB 30.094 30.094 31.525 -1.431 RESID 594 (P): HA 4.325 4.325 4.375 -0.050 RESID 594 (P): CA 63.355 63.355 63.232 0.123 RESID 594 (P): CB 31.940 31.940 32.535 -0.595 RESID 595 (M): N 120.044 120.044 114.175 5.869 RESID 595 (M): H 8.232 8.232 8.689 -0.457 RESID 596 (T): HA 3.558 3.558 3.964 -0.406 RESID 596 (T): CA 68.481 68.481 67.011 1.470 RESID 596 (T): CB 68.225 68.225 67.680 0.545 RESID 597 (S): HA 3.998 3.998 4.009 -0.011 RESID 597 (S): CA 61.070 61.070 61.920 -0.850 RESID 597 (S): CB 62.859 62.859 62.788 0.071 RESID 598 (A): HA 4.136 4.136 4.028 0.108 RESID 598 (A): CA 54.171 54.171 54.971 -0.800 RESID 598 (A): CB 18.141 18.141 18.172 -0.031 RESID 599 (I): HA 3.456 3.456 3.566 -0.110 RESID 599 (I): CA 66.181 66.181 64.828 1.353 RESID 599 (I): CB 37.802 37.802 37.572 0.230 RESID 600 (E): HA 3.658 3.658 3.899 -0.241 RESID 600 (E): CA 60.048 60.048 59.867 0.181 RESID 600 (E): CB 29.385 29.385 29.562 -0.177 RESID 601 (V): HA 3.735 3.735 3.757 -0.022 RESID 601 (V): CA 65.926 65.926 65.809 0.117 RESID 601 (V): CB 31.684 31.684 31.200 0.484 RESID 603 (V): HA 3.734 3.734 3.721 0.013 RESID 603 (V): CA 65.415 65.415 65.202 0.213 RESID 603 (V): CB 31.684 31.684 31.095 0.589 RESID 604 (G): CA 47.272 47.272 46.317 0.955 RESID 606 (C): HA 4.827 4.827 4.348 0.478 RESID 606 (C): CA 54.938 54.938 59.395 -4.457 RESID 606 (C): CB 33.218 33.218 25.016 8.202 RESID 607 (A): HA 4.652 4.652 4.421 0.231 RESID 607 (A): CA 54.682 54.682 51.225 3.457 RESID 607 (A): CB 19.419 19.419 19.810 -0.391 N HA C CA CB H RESID 488 (A): ----- -0.042 ----- -0.153 0.680 ----- RESID 489 (A): ----- -0.043 ----- -0.504 0.551 ----- RESID 490 (I): ----- 0.504 ----- -2.297 1.732 ----- RESID 493 (L): ----- 0.168 ----- -2.132 0.402 ----- RESID 494 (G): ----- ----- ----- 0.602 ----- ----- RESID 496 (A): ----- -0.238 ----- 1.108 1.602 ----- RESID 497 (F): ----- 0.289 ----- -1.113 0.846 ----- RESID 498 (A): ----- -0.221 ----- 0.004 0.075 ----- RESID 500 (S): -1.689 0.146 ----- 0.413 2.187 0.249 RESID 501 (K): -1.190 0.216 ----- 0.014 ----- 0.719 RESID 502 (N): -2.932 -0.620 ----- 3.070 -1.531 -1.653 RESID 503 (D): 3.172 0.276 ----- 0.137 0.879 -0.241 RESID 504 (E): 3.014 -0.055 ----- 0.230 -1.116 0.405 RESID 505 (V): 0.692 -0.403 ----- 0.789 -0.653 0.586 RESID 506 (L): -0.008 -0.099 ----- 0.325 -0.442 -0.335 RESID 507 (G): -3.085 ----- ----- -0.184 ----- 0.402 RESID 508 (L): -2.284 -0.178 ----- -0.517 1.180 0.014 RESID 509 (L): -7.614 0.341 ----- -2.975 1.349 -0.478 RESID 510 (L): 4.567 -0.058 ----- -0.901 0.273 1.373 RESID 511 (P): ----- 0.040 ----- -0.909 -0.084 ----- RESID 512 (I): 0.766 -0.288 ----- 0.092 -0.209 -0.650 RESID 513 (A): -1.780 -0.326 ----- 1.225 -1.174 -0.258 RESID 514 (A): -7.264 -0.327 ----- 0.232 -0.004 0.324 RESID 515 (S): -0.401 0.144 ----- -1.286 0.625 -0.490 RESID 516 (T): 0.960 -0.098 ----- -1.908 -1.458 -0.535 RESID 517 (D): -0.078 0.023 ----- 0.219 0.086 0.220 RESID 518 (L): 0.118 0.178 ----- -0.985 -0.209 -0.788 RESID 519 (P): ----- 0.072 ----- 0.164 0.170 ----- RESID 520 (I): 4.319 -0.047 ----- 0.144 0.025 0.193 RESID 522 (T): 1.834 -0.339 ----- 0.144 0.424 -1.085 RESID 523 (A): -1.172 -0.048 ----- 0.459 0.307 -0.169 RESID 524 (A): 0.708 -0.016 ----- -0.332 0.171 1.036 RESID 526 (A): ----- -0.021 ----- 0.313 0.114 ----- RESID 527 (S): ----- -0.222 ----- -2.036 -0.083 ----- RESID 528 (L): ----- 0.082 ----- -0.746 -0.189 ----- RESID 529 (A): ----- 0.356 ----- -2.907 0.746 ----- RESID 530 (L): ----- -0.181 ----- -0.457 0.115 ----- RESID 531 (A): 0.411 -0.074 ----- 0.305 1.560 0.957 RESID 533 (V): ----- 0.122 ----- 0.513 -1.050 ----- RESID 535 (V): 5.763 0.276 ----- -2.223 -0.946 -1.693 RESID 536 (G): 9.060 ----- ----- 0.643 ----- -0.020 RESID 537 (T): 3.300 -0.408 ----- 1.946 1.136 0.454 RESID 538 (C): -2.346 -0.518 ----- ----- 5.731 0.269 RESID 539 (N): -5.742 -0.682 ----- 3.787 -0.409 -1.467 RESID 540 (G): 9.153 ----- ----- 1.662 ----- 0.602 RESID 541 (D): 0.974 0.022 ----- 0.604 -0.392 -1.179 RESID 542 (I): 4.383 -0.130 ----- 0.324 0.420 0.972 RESID 543 (T): 1.412 -0.530 ----- 1.278 0.408 0.019 RESID 544 (T): -2.222 -0.119 ----- -0.415 0.491 0.182 RESID 545 (S): -1.176 -0.039 ----- 0.400 -0.851 -0.174 RESID 546 (I): 0.081 -0.371 ----- 1.077 0.106 -0.452 RESID 547 (M): -2.401 0.154 ----- -1.675 -2.215 0.030 RESID 548 (D): 0.424 0.181 ----- -0.059 -0.797 0.442 RESID 549 (N): -0.920 -0.422 ----- 2.143 2.738 -0.396 RESID 550 (F): -4.184 0.116 ----- -0.907 0.309 -0.228 RESID 551 (L): 1.114 -0.302 ----- 0.389 0.924 0.607 RESID 552 (E): -2.422 -0.303 ----- 2.886 -0.539 0.430 RESID 553 (R): -2.397 0.468 ----- -1.211 0.938 -0.682 RESID 554 (T): -5.755 0.038 ----- 0.720 1.356 0.771 RESID 555 (A): -2.078 0.105 ----- 0.581 -0.223 0.134 RESID 556 (I): -3.864 0.281 ----- 0.952 0.657 -0.124 RESID 557 (E): 1.436 0.615 ----- 0.576 2.471 -0.727 RESID 558 (L): 3.644 -0.111 ----- 2.229 1.175 0.216 RESID 562 (W): ----- -0.043 ----- -0.909 -0.076 ----- RESID 563 (V): ----- 1.071 ----- 1.117 0.540 ----- RESID 564 (R): ----- 0.384 ----- -2.267 0.365 ----- RESID 566 (L): ----- 0.148 ----- -0.364 -0.457 ----- RESID 567 (A): ----- -0.265 ----- -0.490 1.079 ----- RESID 569 (A): 2.641 -0.407 ----- ----- -0.524 ----- RESID 570 (L): -0.499 -0.251 ----- 0.192 -0.143 0.035 RESID 573 (L): 3.474 0.100 ----- 0.197 0.137 0.807 RESID 574 (Y): 0.776 ----- ----- ----- ----- 0.121 RESID 575 (M): 2.578 0.176 ----- -3.381 -3.521 -0.171 RESID 579 (E): 0.129 0.307 ----- -1.612 -0.613 -0.238 RESID 580 (Q): 1.133 0.174 ----- -0.469 1.127 -0.483 RESID 581 (V): -1.545 0.454 ----- -5.079 3.687 0.864 RESID 582 (D): 5.060 -0.211 ----- 1.087 -1.252 -0.201 RESID 583 (D): -1.329 0.087 ----- -1.583 -0.348 0.549 RESID 584 (V): 1.262 0.201 ----- -1.262 -0.254 -0.590 RESID 585 (L): 0.125 0.090 ----- -0.923 -0.377 0.115 RESID 586 (E): 0.363 0.345 ----- -3.944 -0.017 -0.071 RESID 587 (T): ----- -0.196 ----- 0.201 -0.022 ----- RESID 588 (I): ----- -0.075 ----- -0.495 -0.013 ----- RESID 589 (S): ----- 0.281 ----- -2.268 -0.343 ----- RESID 590 (A): -1.077 0.199 ----- -2.048 0.121 -0.065 RESID 591 (I): -0.002 0.107 ----- 0.341 0.054 0.659 RESID 593 (H): ----- -0.117 ----- 0.180 -1.431 ----- RESID 594 (P): ----- -0.050 ----- 0.123 -0.595 ----- RESID 595 (M): 5.869 ----- ----- ----- ----- -0.457 RESID 596 (T): ----- -0.406 ----- 1.470 0.545 ----- RESID 597 (S): ----- -0.011 ----- -0.850 0.071 ----- RESID 598 (A): ----- 0.108 ----- -0.800 -0.031 ----- RESID 599 (I): ----- -0.110 ----- 1.353 0.230 ----- RESID 600 (E): ----- -0.241 ----- 0.181 -0.177 ----- RESID 601 (V): ----- -0.022 ----- 0.117 0.484 ----- RESID 603 (V): ----- 0.013 ----- 0.213 0.589 ----- RESID 604 (G): ----- ----- ----- 0.955 ----- ----- RESID 606 (C): ----- 0.478 ----- -4.457 8.202 ----- RESID 607 (A): ----- 0.231 ----- 3.457 -0.391 ----- DATA CS_STAT_INFO N RMS: 3.296 ppm Count: 63 Average Difference: -0.242 +/- 3.314 ppm DATA CS_STAT_INFO HA RMS: 0.282 ppm Count: 103 Average Difference: -0.008 +/- 0.283 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.543 ppm Count: 96 Average Difference: 0.191 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 1.449 ppm Count: 92 Average Difference: -0.291 +/- 1.427 ppm DATA CS_STAT_INFO HN RMS: 0.638 ppm Count: 62 Average Difference: 0.022 +/- 0.643 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.025 0.526 RESID 484 (K): CA 55.960 55.960 56.601 -0.641 RESID 484 (K): CB 32.962 32.962 32.825 0.137 RESID 488 (A): HA 3.926 3.926 3.974 -0.048 RESID 488 (A): CA 54.682 54.682 54.747 -0.065 RESID 488 (A): CB 18.652 18.652 17.927 0.725 RESID 489 (A): HA 3.910 3.910 4.063 -0.153 RESID 489 (A): CA 54.563 54.563 55.169 -0.606 RESID 489 (A): CB 18.733 18.733 18.289 0.444 RESID 490 (I): HA 4.120 4.120 3.837 0.283 RESID 490 (I): CA 61.752 61.752 62.422 -0.670 RESID 490 (I): CB 38.584 38.584 36.531 2.053 RESID 493 (L): HA 4.293 4.293 4.042 0.251 RESID 493 (L): CA 55.121 55.121 57.732 -2.611 RESID 493 (L): CB 42.180 42.180 41.828 0.352 RESID 494 (G): CA 47.527 47.527 47.224 0.303 RESID 496 (A): HA 4.034 4.034 4.037 -0.003 RESID 496 (A): CA 55.704 55.704 54.339 1.365 RESID 496 (A): CB 19.830 19.830 18.569 1.261 RESID 497 (F): HA 4.621 4.621 4.126 0.495 RESID 497 (F): CA 57.493 57.493 60.159 -2.666 RESID 497 (F): CB 38.584 38.584 37.650 0.934 RESID 498 (A): HA 3.822 3.822 4.131 -0.309 RESID 498 (A): CA 54.735 54.735 52.562 2.174 RESID 498 (A): CB 18.397 18.397 17.485 0.912 RESID 500 (S): N 113.984 113.984 112.762 1.222 RESID 500 (S): HA 4.200 4.200 4.411 -0.211 RESID 500 (S): CA 60.559 60.559 58.429 2.130 RESID 500 (S): CB 65.159 65.159 63.553 1.606 RESID 500 (S): H 8.124 8.124 7.761 0.363 RESID 501 (K): N 118.485 118.485 120.110 -1.625 RESID 501 (K): HA 4.276 4.276 4.479 -0.203 RESID 501 (K): CA 55.960 55.960 56.419 -0.459 RESID 501 (K): H 8.419 8.419 8.490 -0.071 RESID 502 (N): N 115.874 115.874 113.826 2.048 RESID 502 (N): HA 4.275 4.275 4.714 -0.439 RESID 502 (N): CA 55.449 55.449 54.263 1.186 RESID 502 (N): CB 39.861 39.861 36.698 3.163 RESID 502 (N): H 6.247 6.247 8.339 -2.092 RESID 503 (D): N 127.293 127.293 118.398 8.895 RESID 503 (D): HA 4.551 4.551 4.676 -0.125 RESID 503 (D): CA 56.982 56.982 55.875 1.107 RESID 503 (D): CB 41.395 41.395 40.293 1.102 RESID 503 (D): H 8.734 8.734 8.607 0.127 RESID 504 (E): N 123.432 123.432 121.755 1.677 RESID 504 (E): HA 4.094 4.094 4.149 -0.055 RESID 504 (E): CA 59.282 59.282 59.186 0.096 RESID 504 (E): CB 28.618 28.618 29.146 -0.528 RESID 504 (E): H 8.208 8.208 8.575 -0.367 RESID 505 (V): N 121.171 121.171 120.157 1.014 RESID 505 (V): HA 3.284 3.284 3.834 -0.550 RESID 505 (V): CA 66.547 66.547 65.126 1.421 RESID 505 (V): CB 30.918 30.918 31.871 -0.953 RESID 505 (V): H 8.343 8.343 8.173 0.170 RESID 506 (L): N 120.468 120.468 120.289 0.179 RESID 506 (L): HA 3.956 3.956 4.108 -0.152 RESID 506 (L): CA 58.667 58.667 58.013 0.654 RESID 506 (L): CB 41.139 41.139 41.592 -0.453 RESID 506 (L): H 7.677 7.677 7.604 0.073 RESID 507 (G): N 102.846 102.846 107.076 -4.230 RESID 507 (G): CA 46.428 46.428 46.913 -0.485 RESID 507 (G): H 7.864 7.864 7.881 -0.017 RESID 508 (L): N 119.101 119.101 122.052 -2.951 RESID 508 (L): HA 4.209 4.209 4.464 -0.255 RESID 508 (L): CA 56.471 56.471 56.822 -0.351 RESID 508 (L): CB 43.362 43.362 42.474 0.888 RESID 508 (L): H 7.368 7.368 7.388 -0.020 RESID 509 (L): N 112.199 112.199 120.375 -8.176 RESID 509 (L): HA 4.387 4.387 3.913 0.474 RESID 509 (L): CA 55.073 55.073 58.183 -3.110 RESID 509 (L): CB 42.111 42.111 41.943 0.168 RESID 509 (L): H 8.043 8.043 8.518 -0.475 RESID 510 (L): N 124.597 124.597 119.783 4.814 RESID 510 (L): HA 3.986 3.986 4.037 -0.051 RESID 510 (L): CA 59.537 59.537 60.487 -0.950 RESID 510 (L): CB 38.809 38.809 38.347 0.462 RESID 510 (L): H 9.023 9.023 7.744 1.279 RESID 511 (P): HA 4.188 4.188 4.127 0.061 RESID 511 (P): CA 65.159 65.159 65.915 -0.756 RESID 511 (P): CB 31.173 31.173 31.163 0.010 RESID 512 (I): N 116.144 116.144 114.463 1.681 RESID 512 (I): HA 3.555 3.555 3.903 -0.348 RESID 512 (I): CA 63.626 63.626 63.107 0.519 RESID 512 (I): CB 37.562 37.562 37.969 -0.407 RESID 512 (I): H 6.740 6.740 7.467 -0.727 RESID 513 (A): N 120.058 120.058 121.877 -1.819 RESID 513 (A): HA 4.001 4.001 4.291 -0.290 RESID 513 (A): CA 54.684 54.684 53.985 0.699 RESID 513 (A): CB 17.961 17.961 19.220 -1.259 RESID 513 (A): H 7.742 7.742 7.928 -0.186 RESID 514 (A): N 112.305 112.305 118.899 -6.594 RESID 514 (A): HA 4.043 4.043 4.304 -0.261 RESID 514 (A): CA 51.908 51.908 52.184 -0.276 RESID 514 (A): CB 19.430 19.430 19.186 0.244 RESID 514 (A): H 7.900 7.900 7.843 0.057 RESID 515 (S): N 113.093 113.093 116.056 -2.963 RESID 515 (S): HA 4.372 4.372 4.514 -0.142 RESID 515 (S): CA 57.781 57.781 58.142 -0.361 RESID 515 (S): CB 63.115 63.115 61.890 1.225 RESID 515 (S): H 7.103 7.103 7.471 -0.368 RESID 516 (T): N 115.846 115.846 117.054 -1.208 RESID 516 (T): HA 4.187 4.187 3.975 0.212 RESID 516 (T): CA 62.093 62.093 64.136 -2.043 RESID 516 (T): CB 67.714 67.714 68.769 -1.055 RESID 516 (T): H 8.161 8.161 7.651 0.510 RESID 517 (D): N 118.302 118.302 118.935 -0.633 RESID 517 (D): HA 4.574 4.574 4.440 0.134 RESID 517 (D): CA 54.171 54.171 55.796 -1.625 RESID 517 (D): CB 41.139 41.139 41.057 0.082 RESID 517 (D): H 8.295 8.295 8.377 -0.082 RESID 518 (L): N 121.136 121.136 117.065 4.071 RESID 518 (L): HA 4.531 4.531 4.887 -0.356 RESID 518 (L): CA 53.050 53.050 51.802 1.248 RESID 518 (L): CB 40.884 40.884 41.653 -0.769 RESID 518 (L): H 7.150 7.150 7.611 -0.461 RESID 519 (P): HA 4.385 4.385 4.300 0.085 RESID 519 (P): CA 63.115 63.115 63.065 0.050 RESID 519 (P): CB 32.195 32.195 31.959 0.236 RESID 520 (I): N 121.919 121.919 118.644 3.275 RESID 520 (I): HA 3.760 3.760 3.745 0.015 RESID 520 (I): CA 63.881 63.881 63.872 0.009 RESID 520 (I): CB 37.817 37.817 37.447 0.370 RESID 520 (I): H 8.655 8.655 8.171 0.484 RESID 522 (T): N 114.698 114.698 115.375 -0.677 RESID 522 (T): HA 3.647 3.647 4.081 -0.434 RESID 522 (T): CA 65.670 65.670 65.750 -0.080 RESID 522 (T): CB 68.481 68.481 68.425 0.056 RESID 522 (T): H 6.636 6.636 7.445 -0.809 RESID 523 (A): N 122.860 122.860 122.923 -0.063 RESID 523 (A): HA 3.940 3.940 4.123 -0.183 RESID 523 (A): CA 55.415 55.415 54.378 1.037 RESID 523 (A): CB 18.392 18.392 17.990 0.402 RESID 523 (A): H 7.251 7.251 7.499 -0.248 RESID 524 (A): N 121.541 121.541 122.361 -0.820 RESID 524 (A): HA 3.933 3.933 4.031 -0.098 RESID 524 (A): CA 55.193 55.193 55.275 -0.082 RESID 524 (A): CB 18.652 18.652 18.322 0.330 RESID 524 (A): H 9.218 9.218 8.664 0.554 RESID 526 (A): HA 3.886 3.886 3.916 -0.030 RESID 526 (A): CA 55.544 55.544 55.288 0.256 RESID 526 (A): CB 18.113 18.113 17.819 0.294 RESID 527 (S): HA 3.932 3.932 4.145 -0.213 RESID 527 (S): CA 60.304 60.304 61.398 -1.095 RESID 527 (S): CB 62.859 62.859 63.069 -0.210 RESID 528 (L): HA 4.030 4.030 3.944 0.086 RESID 528 (L): CA 57.252 57.252 57.957 -0.705 RESID 528 (L): CB 41.555 41.555 41.804 -0.249 RESID 529 (A): HA 4.312 4.312 3.914 0.398 RESID 529 (A): CA 52.127 52.127 54.916 -2.788 RESID 529 (A): CB 18.908 18.908 18.295 0.613 RESID 530 (L): HA 3.931 3.931 3.714 0.217 RESID 530 (L): CA 57.493 57.493 57.742 -0.249 RESID 530 (L): CB 42.161 42.161 41.781 0.380 RESID 531 (A): N 121.603 121.603 120.377 1.226 RESID 531 (A): HA 3.874 3.874 4.012 -0.138 RESID 531 (A): CA 55.704 55.704 54.956 0.748 RESID 531 (A): CB 19.842 19.842 17.999 1.843 RESID 531 (A): H 8.675 8.675 7.630 1.045 RESID 533 (V): HA 4.073 4.073 3.811 0.262 RESID 533 (V): CA 66.437 66.437 65.816 0.621 RESID 533 (V): CB 31.684 31.684 31.741 -0.057 RESID 535 (V): N 125.207 125.207 119.043 6.164 RESID 535 (V): HA 4.047 4.047 3.689 0.358 RESID 535 (V): CA 62.093 62.093 63.756 -1.663 RESID 535 (V): CB 30.918 30.918 31.616 -0.698 RESID 535 (V): H 6.624 6.624 7.628 -1.004 RESID 536 (G): N 116.145 116.145 108.730 7.415 RESID 536 (G): CA 45.994 45.994 45.602 0.392 RESID 536 (G): H 7.749 7.749 7.941 -0.192 RESID 537 (T): N 116.707 116.707 111.279 5.428 RESID 537 (T): HA 4.262 4.262 4.650 -0.388 RESID 537 (T): CA 62.604 62.604 60.158 2.446 RESID 537 (T): CB 72.058 72.058 71.376 0.682 RESID 537 (T): H 7.962 7.962 7.271 0.691 RESID 538 (C): N 114.912 114.912 119.322 -4.410 RESID 538 (C): HA 4.308 4.308 4.802 -0.494 RESID 538 (C): CB 36.284 36.284 29.410 6.874 RESID 538 (C): H 8.598 8.598 8.463 0.135 RESID 539 (N): N 114.935 114.935 123.165 -8.230 RESID 539 (N): HA 4.121 4.121 4.828 -0.707 RESID 539 (N): CA 56.215 56.215 53.766 2.449 RESID 539 (N): CB 40.628 40.628 40.386 0.242 RESID 539 (N): H 6.886 6.886 8.553 -1.667 RESID 540 (G): N 120.207 120.207 110.930 9.277 RESID 540 (G): CA 47.527 47.527 46.031 1.496 RESID 540 (G): H 9.345 9.345 8.664 0.681 RESID 541 (D): N 123.940 123.940 121.293 2.647 RESID 541 (D): HA 4.442 4.442 4.343 0.099 RESID 541 (D): CA 57.493 57.493 56.410 1.083 RESID 541 (D): CB 39.861 39.861 40.661 -0.800 RESID 541 (D): H 7.768 7.768 8.584 -0.816 RESID 542 (I): N 121.748 121.748 118.649 3.099 RESID 542 (I): HA 3.423 3.423 3.675 -0.252 RESID 542 (I): CA 64.903 64.903 64.634 0.269 RESID 542 (I): CB 37.562 37.562 37.883 -0.321 RESID 542 (I): H 8.866 8.866 7.228 1.638 RESID 543 (T): N 117.103 117.103 114.389 2.714 RESID 543 (T): HA 3.535 3.535 4.059 -0.524 RESID 543 (T): CA 68.481 68.481 67.119 1.362 RESID 543 (T): CB 68.481 68.481 68.120 0.361 RESID 543 (T): H 8.047 8.047 8.301 -0.254 RESID 544 (T): N 117.176 117.176 118.034 -0.858 RESID 544 (T): HA 3.749 3.749 4.064 -0.315 RESID 544 (T): CA 66.692 66.692 66.887 -0.195 RESID 544 (T): CB 68.736 68.736 68.577 0.159 RESID 544 (T): H 8.240 8.240 7.464 0.776 RESID 545 (S): N 117.103 117.103 118.235 -1.132 RESID 545 (S): HA 4.165 4.165 4.223 -0.058 RESID 545 (S): CA 62.348 62.348 61.840 0.508 RESID 545 (S): CB 62.348 62.348 62.126 0.222 RESID 545 (S): H 7.407 7.407 7.688 -0.281 RESID 546 (I): N 122.380 122.380 123.806 -1.426 RESID 546 (I): HA 3.463 3.463 3.676 -0.213 RESID 546 (I): CA 66.242 66.242 65.332 0.910 RESID 546 (I): CB 38.328 38.328 37.967 0.361 RESID 546 (I): H 7.830 7.830 8.364 -0.534 RESID 547 (M): N 117.942 117.942 118.948 -1.006 RESID 547 (M): HA 4.498 4.498 4.120 0.378 RESID 547 (M): CA 56.982 56.982 58.995 -2.013 RESID 547 (M): CB 30.197 30.197 32.319 -2.122 RESID 547 (M): H 8.524 8.524 7.951 0.573 RESID 548 (D): N 119.475 119.475 119.774 -0.299 RESID 548 (D): HA 4.497 4.497 4.259 0.238 RESID 548 (D): CA 57.493 57.493 58.234 -0.741 RESID 548 (D): CB 39.350 39.350 40.850 -1.500 RESID 548 (D): H 8.820 8.820 8.262 0.558 RESID 549 (N): N 116.905 116.905 117.446 -0.541 RESID 549 (N): HA 4.141 4.141 4.450 -0.309 RESID 549 (N): CA 57.493 57.493 56.479 1.014 RESID 549 (N): CB 41.139 41.139 38.670 2.469 RESID 549 (N): H 7.443 7.443 8.205 -0.762 RESID 550 (F): N 115.303 115.303 121.788 -6.485 RESID 550 (F): HA 4.384 4.384 4.277 0.107 RESID 550 (F): CA 60.815 60.815 61.182 -0.367 RESID 550 (F): CB 39.409 39.409 39.025 0.384 RESID 550 (F): H 7.283 7.283 7.980 -0.697 RESID 551 (L): N 117.577 117.577 116.976 0.601 RESID 551 (L): HA 4.313 4.313 4.156 0.157 RESID 551 (L): CA 56.471 56.471 57.732 -1.261 RESID 551 (L): CB 43.183 43.183 40.899 2.284 RESID 551 (L): H 8.274 8.274 8.119 0.155 RESID 552 (E): N 115.846 115.846 117.951 -2.105 RESID 552 (E): HA 3.942 3.942 4.280 -0.338 RESID 552 (E): CA 59.282 59.282 57.075 2.207 RESID 552 (E): CB 29.103 29.103 30.511 -1.408 RESID 552 (E): H 8.161 8.161 7.394 0.767 RESID 553 (R): N 116.743 116.743 118.375 -1.632 RESID 553 (R): HA 4.574 4.574 4.051 0.523 RESID 553 (R): CA 55.960 55.960 56.868 -0.908 RESID 553 (R): CB 30.662 30.662 29.314 1.348 RESID 553 (R): H 6.884 6.884 8.221 -1.337 RESID 554 (T): N 110.707 110.707 114.054 -3.347 RESID 554 (T): HA 4.389 4.389 4.377 0.012 RESID 554 (T): CA 61.070 61.070 60.938 0.132 RESID 554 (T): CB 71.292 71.292 70.281 1.012 RESID 554 (T): H 8.620 8.620 7.874 0.746 RESID 555 (A): N 122.620 122.620 124.005 -1.385 RESID 555 (A): HA 4.096 4.096 4.066 0.030 RESID 555 (A): CA 55.354 55.354 54.475 0.879 RESID 555 (A): CB 18.127 18.127 17.935 0.192 RESID 555 (A): H 8.682 8.682 8.861 -0.179 RESID 556 (I): N 114.464 114.464 119.651 -5.187 RESID 556 (I): HA 3.889 3.889 3.686 0.203 RESID 556 (I): CA 63.370 63.370 62.851 0.519 RESID 556 (I): CB 38.073 38.073 37.319 0.754 RESID 556 (I): H 7.702 7.702 7.961 -0.259 RESID 557 (E): N 121.301 121.301 119.724 1.577 RESID 557 (E): HA 4.256 4.256 4.194 0.062 RESID 557 (E): CA 58.771 58.771 58.520 0.251 RESID 557 (E): CB 31.316 31.316 29.147 2.169 RESID 557 (E): H 7.545 7.545 7.956 -0.411 RESID 558 (L): N 118.899 118.899 114.793 4.106 RESID 558 (L): HA 4.062 4.062 4.262 -0.200 RESID 558 (L): CA 58.004 58.004 56.089 1.915 RESID 558 (L): CB 42.417 42.417 41.743 0.674 RESID 558 (L): H 7.829 7.829 7.737 0.092 RESID 562 (W): HA 4.366 4.366 4.781 -0.415 RESID 562 (W): CA 59.793 59.793 58.815 0.978 RESID 562 (W): CB 28.874 28.874 28.411 0.463 RESID 563 (V): HA 3.659 3.659 2.479 1.180 RESID 563 (V): CA 65.926 65.926 65.534 0.392 RESID 563 (V): CB 31.429 31.429 30.619 0.810 RESID 564 (R): HA 4.273 4.273 3.785 0.488 RESID 564 (R): CA 56.982 56.982 59.037 -2.055 RESID 564 (R): CB 30.151 30.151 29.501 0.650 RESID 566 (L): HA 4.057 4.057 3.840 0.217 RESID 566 (L): CA 57.749 57.749 57.892 -0.144 RESID 566 (L): CB 41.139 41.139 41.112 0.027 RESID 567 (A): HA 4.004 4.004 3.951 0.053 RESID 567 (A): CA 54.427 54.427 55.202 -0.775 RESID 567 (A): CB 19.419 19.419 18.125 1.294 RESID 569 (A): N 123.940 123.940 122.209 1.731 RESID 569 (A): HA 3.741 3.741 3.888 -0.147 RESID 569 (A): CB 17.725 17.725 18.344 -0.619 RESID 570 (L): N 117.193 117.193 117.524 -0.331 RESID 570 (L): HA 4.039 4.039 3.802 0.237 RESID 570 (L): CA 57.749 57.749 56.745 1.004 RESID 570 (L): CB 41.906 41.906 41.742 0.164 RESID 570 (L): H 7.636 7.636 8.134 -0.498 RESID 573 (L): N 123.340 123.340 121.590 1.750 RESID 573 (L): HA 4.150 4.150 3.823 0.327 RESID 573 (L): CA 57.757 57.757 57.461 0.296 RESID 573 (L): CB 42.417 42.417 41.644 0.773 RESID 573 (L): H 8.510 8.510 8.031 0.479 RESID 574 (Y): N 114.647 114.647 112.728 1.919 RESID 574 (Y): H 7.510 7.510 7.090 0.420 RESID 575 (M): N 123.163 123.163 113.412 9.751 RESID 575 (M): HA 4.363 4.363 3.909 0.454 RESID 575 (M): CA 55.449 55.449 56.816 -1.367 RESID 575 (M): CB 29.385 29.385 29.870 -0.485 RESID 575 (M): H 7.209 7.209 8.381 -1.172 RESID 579 (E): N 123.708 123.708 123.202 0.506 RESID 579 (E): HA 4.402 4.402 3.892 0.510 RESID 579 (E): CA 57.749 57.749 59.196 -1.446 RESID 579 (E): CB 29.193 29.193 29.660 -0.467 RESID 579 (E): H 8.893 8.893 8.797 0.096 RESID 580 (Q): N 119.901 119.901 118.346 1.555 RESID 580 (Q): HA 4.231 4.231 4.033 0.198 RESID 580 (Q): CA 58.200 58.200 58.693 -0.493 RESID 580 (Q): CB 29.385 29.385 27.890 1.495 RESID 580 (Q): H 7.768 7.768 8.218 -0.450 RESID 581 (V): N 118.005 118.005 119.461 -1.456 RESID 581 (V): HA 3.786 3.786 3.042 0.744 RESID 581 (V): CA 61.326 61.326 67.469 -6.143 RESID 581 (V): CB 34.495 34.495 31.120 3.375 RESID 581 (V): H 8.874 8.874 8.204 0.670 RESID 582 (D): N 123.700 123.700 118.614 5.086 RESID 582 (D): HA 4.161 4.161 4.201 -0.040 RESID 582 (D): CA 58.260 58.260 57.823 0.437 RESID 582 (D): CB 39.355 39.355 40.805 -1.450 RESID 582 (D): H 7.604 7.604 8.049 -0.445 RESID 583 (D): N 119.292 119.292 119.676 -0.384 RESID 583 (D): HA 4.546 4.546 4.452 0.094 RESID 583 (D): CA 54.938 54.938 56.861 -1.923 RESID 583 (D): CB 40.628 40.628 40.856 -0.229 RESID 583 (D): H 8.376 8.376 7.376 1.000 RESID 584 (V): N 121.900 121.900 120.477 1.423 RESID 584 (V): HA 3.727 3.727 3.460 0.267 RESID 584 (V): CA 65.159 65.159 66.880 -1.721 RESID 584 (V): CB 31.429 31.429 31.768 -0.339 RESID 584 (V): H 7.732 7.732 7.878 -0.146 RESID 585 (L): N 119.481 119.481 118.703 0.778 RESID 585 (L): HA 3.879 3.879 3.714 0.165 RESID 585 (L): CA 57.493 57.493 57.893 -0.400 RESID 585 (L): CB 40.628 40.628 41.081 -0.453 RESID 585 (L): H 8.018 8.018 8.237 -0.219 RESID 586 (E): N 118.081 118.081 118.413 -0.332 RESID 586 (E): HA 4.283 4.283 3.965 0.318 RESID 586 (E): CA 55.704 55.704 59.517 -3.813 RESID 586 (E): CB 29.129 29.129 29.052 0.077 RESID 586 (E): H 7.729 7.729 7.912 -0.183 RESID 587 (T): HA 3.882 3.882 3.953 -0.071 RESID 587 (T): CA 66.400 66.400 66.826 -0.426 RESID 587 (T): CB 68.288 68.288 68.693 -0.405 RESID 588 (I): HA 3.484 3.484 3.534 -0.050 RESID 588 (I): CA 64.025 64.025 64.996 -0.971 RESID 588 (I): CB 37.562 37.562 37.447 0.115 RESID 589 (S): HA 4.403 4.403 4.185 0.218 RESID 589 (S): CA 58.477 58.477 60.936 -2.459 RESID 589 (S): CB 63.314 63.314 63.435 -0.121 RESID 590 (A): N 121.916 121.916 125.235 -3.319 RESID 590 (A): HA 4.329 4.329 4.128 0.201 RESID 590 (A): CA 51.871 51.871 54.126 -2.255 RESID 590 (A): CB 19.324 19.324 18.947 0.377 RESID 590 (A): H 7.097 7.097 7.755 -0.658 RESID 591 (I): N 119.802 119.802 118.476 1.326 RESID 591 (I): HA 4.175 4.175 4.161 0.014 RESID 591 (I): CA 61.070 61.070 60.703 0.367 RESID 591 (I): CB 38.584 38.584 39.062 -0.478 RESID 591 (I): H 7.990 7.990 7.462 0.528 RESID 593 (H): HA 4.874 4.874 4.867 0.007 RESID 593 (H): CA 53.660 53.660 54.260 -0.600 RESID 593 (H): CB 30.094 30.094 30.555 -0.461 RESID 594 (P): HA 4.325 4.325 4.456 -0.131 RESID 594 (P): CA 63.355 63.355 64.150 -0.795 RESID 594 (P): CB 31.940 31.940 32.453 -0.512 RESID 595 (M): N 120.044 120.044 116.588 3.456 RESID 595 (M): H 8.232 8.232 7.729 0.503 RESID 596 (T): HA 3.558 3.558 3.898 -0.340 RESID 596 (T): CA 68.481 68.481 66.313 2.168 RESID 596 (T): CB 68.225 68.225 67.871 0.353 RESID 597 (S): HA 3.998 3.998 4.001 -0.003 RESID 597 (S): CA 61.070 61.070 61.377 -0.307 RESID 597 (S): CB 62.859 62.859 62.595 0.264 RESID 598 (A): HA 4.136 4.136 4.123 0.013 RESID 598 (A): CA 54.171 54.171 54.973 -0.802 RESID 598 (A): CB 18.141 18.141 18.270 -0.129 RESID 599 (I): HA 3.456 3.456 3.620 -0.164 RESID 599 (I): CA 66.181 66.181 64.434 1.747 RESID 599 (I): CB 37.802 37.802 37.675 0.127 RESID 600 (E): HA 3.658 3.658 3.962 -0.304 RESID 600 (E): CA 60.048 60.048 60.112 -0.064 RESID 600 (E): CB 29.385 29.385 29.579 -0.195 RESID 601 (V): HA 3.735 3.735 3.646 0.089 RESID 601 (V): CA 65.926 65.926 66.078 -0.152 RESID 601 (V): CB 31.684 31.684 31.740 -0.056 RESID 603 (V): HA 3.734 3.734 3.721 0.013 RESID 603 (V): CA 65.415 65.415 65.448 -0.033 RESID 603 (V): CB 31.684 31.684 31.132 0.552 RESID 604 (G): CA 47.272 47.272 45.716 1.556 RESID 606 (C): HA 4.827 4.827 4.268 0.559 RESID 606 (C): CA 54.938 54.938 59.466 -4.528 RESID 606 (C): CB 33.218 33.218 25.167 8.051 RESID 607 (A): HA 4.652 4.652 4.349 0.303 RESID 607 (A): CA 54.682 54.682 51.068 3.614 RESID 607 (A): CB 19.419 19.419 20.075 -0.656 N HA C CA CB H RESID 488 (A): ----- -0.048 ----- -0.065 0.725 ----- RESID 489 (A): ----- -0.153 ----- -0.606 0.444 ----- RESID 490 (I): ----- 0.283 ----- -0.670 2.053 ----- RESID 493 (L): ----- 0.251 ----- -2.611 0.352 ----- RESID 494 (G): ----- ----- ----- 0.303 ----- ----- RESID 496 (A): ----- -0.003 ----- 1.365 1.261 ----- RESID 497 (F): ----- 0.495 ----- -2.666 0.934 ----- RESID 498 (A): ----- -0.309 ----- 2.174 0.912 ----- RESID 500 (S): 1.222 -0.211 ----- 2.130 1.606 0.363 RESID 501 (K): -1.625 -0.203 ----- -0.459 ----- -0.071 RESID 502 (N): 2.048 -0.439 ----- 1.186 3.163 -2.092 RESID 503 (D): 8.895 -0.125 ----- 1.107 1.102 0.127 RESID 504 (E): 1.677 -0.055 ----- 0.096 -0.528 -0.367 RESID 505 (V): 1.014 -0.550 ----- 1.421 -0.953 0.170 RESID 506 (L): 0.179 -0.152 ----- 0.654 -0.453 0.073 RESID 507 (G): -4.230 ----- ----- -0.485 ----- -0.017 RESID 508 (L): -2.951 -0.255 ----- -0.351 0.888 -0.020 RESID 509 (L): -8.176 0.474 ----- -3.110 0.168 -0.475 RESID 510 (L): 4.814 -0.051 ----- -0.950 0.462 1.279 RESID 511 (P): ----- 0.061 ----- -0.756 0.010 ----- RESID 512 (I): 1.681 -0.348 ----- 0.519 -0.407 -0.727 RESID 513 (A): -1.819 -0.290 ----- 0.699 -1.259 -0.186 RESID 514 (A): -6.594 -0.261 ----- -0.276 0.244 0.057 RESID 515 (S): -2.963 -0.142 ----- -0.361 1.225 -0.368 RESID 516 (T): -1.208 0.212 ----- -2.043 -1.055 0.510 RESID 517 (D): -0.633 0.134 ----- -1.625 0.082 -0.082 RESID 518 (L): 4.071 -0.356 ----- 1.248 -0.769 -0.461 RESID 519 (P): ----- 0.085 ----- 0.050 0.236 ----- RESID 520 (I): 3.275 0.015 ----- 0.009 0.370 0.484 RESID 522 (T): -0.677 -0.434 ----- -0.080 0.056 -0.809 RESID 523 (A): -0.063 -0.183 ----- 1.037 0.402 -0.248 RESID 524 (A): -0.820 -0.098 ----- -0.082 0.330 0.554 RESID 526 (A): ----- -0.030 ----- 0.256 0.294 ----- RESID 527 (S): ----- -0.213 ----- -1.095 -0.210 ----- RESID 528 (L): ----- 0.086 ----- -0.705 -0.249 ----- RESID 529 (A): ----- 0.398 ----- -2.788 0.613 ----- RESID 530 (L): ----- 0.217 ----- -0.249 0.380 ----- RESID 531 (A): 1.226 -0.138 ----- 0.748 1.843 1.045 RESID 533 (V): ----- 0.262 ----- 0.621 -0.057 ----- RESID 535 (V): 6.164 0.358 ----- -1.663 -0.698 -1.004 RESID 536 (G): 7.415 ----- ----- 0.392 ----- -0.192 RESID 537 (T): 5.428 -0.388 ----- 2.446 0.682 0.691 RESID 538 (C): -4.410 -0.494 ----- ----- 6.874 0.135 RESID 539 (N): -8.230 -0.707 ----- 2.449 0.242 -1.667 RESID 540 (G): 9.277 ----- ----- 1.496 ----- 0.681 RESID 541 (D): 2.647 0.099 ----- 1.083 -0.800 -0.816 RESID 542 (I): 3.099 -0.252 ----- 0.269 -0.321 1.638 RESID 543 (T): 2.714 -0.524 ----- 1.362 0.361 -0.254 RESID 544 (T): -0.858 -0.315 ----- -0.195 0.159 0.776 RESID 545 (S): -1.132 -0.058 ----- 0.508 0.222 -0.281 RESID 546 (I): -1.426 -0.213 ----- 0.910 0.361 -0.534 RESID 547 (M): -1.006 0.378 ----- -2.013 -2.122 0.573 RESID 548 (D): -0.299 0.238 ----- -0.741 -1.500 0.558 RESID 549 (N): -0.541 -0.309 ----- 1.014 2.469 -0.762 RESID 550 (F): -6.485 0.107 ----- -0.367 0.384 -0.697 RESID 551 (L): 0.601 0.157 ----- -1.261 2.284 0.155 RESID 552 (E): -2.105 -0.338 ----- 2.207 -1.408 0.767 RESID 553 (R): -1.632 0.523 ----- -0.908 1.348 -1.337 RESID 554 (T): -3.347 0.012 ----- 0.132 1.012 0.746 RESID 555 (A): -1.385 0.030 ----- 0.879 0.192 -0.179 RESID 556 (I): -5.187 0.203 ----- 0.519 0.754 -0.259 RESID 557 (E): 1.577 0.062 ----- 0.251 2.169 -0.411 RESID 558 (L): 4.106 -0.200 ----- 1.915 0.674 0.092 RESID 562 (W): ----- -0.415 ----- 0.978 0.463 ----- RESID 563 (V): ----- 1.180 ----- 0.392 0.810 ----- RESID 564 (R): ----- 0.488 ----- -2.055 0.650 ----- RESID 566 (L): ----- 0.217 ----- -0.144 0.027 ----- RESID 567 (A): ----- 0.053 ----- -0.775 1.294 ----- RESID 569 (A): 1.731 -0.147 ----- ----- -0.619 ----- RESID 570 (L): -0.331 0.237 ----- 1.004 0.164 -0.498 RESID 573 (L): 1.750 0.327 ----- 0.296 0.773 0.479 RESID 574 (Y): 1.919 ----- ----- ----- ----- 0.420 RESID 575 (M): 9.751 0.454 ----- -1.367 -0.485 -1.172 RESID 579 (E): 0.506 0.510 ----- -1.446 -0.467 0.096 RESID 580 (Q): 1.555 0.198 ----- -0.493 1.495 -0.450 RESID 581 (V): -1.456 0.744 ----- -6.143 3.375 0.670 RESID 582 (D): 5.086 -0.040 ----- 0.437 -1.450 -0.445 RESID 583 (D): -0.384 0.094 ----- -1.923 -0.229 1.000 RESID 584 (V): 1.423 0.267 ----- -1.721 -0.339 -0.146 RESID 585 (L): 0.778 0.165 ----- -0.400 -0.453 -0.219 RESID 586 (E): -0.332 0.318 ----- -3.813 0.077 -0.183 RESID 587 (T): ----- -0.071 ----- -0.426 -0.405 ----- RESID 588 (I): ----- -0.050 ----- -0.971 0.115 ----- RESID 589 (S): ----- 0.218 ----- -2.459 -0.121 ----- RESID 590 (A): -3.319 0.201 ----- -2.255 0.377 -0.658 RESID 591 (I): 1.326 0.014 ----- 0.367 -0.478 0.528 RESID 593 (H): ----- 0.007 ----- -0.600 -0.461 ----- RESID 594 (P): ----- -0.131 ----- -0.795 -0.512 ----- RESID 595 (M): 3.456 ----- ----- ----- ----- 0.503 RESID 596 (T): ----- -0.340 ----- 2.168 0.353 ----- RESID 597 (S): ----- -0.003 ----- -0.307 0.264 ----- RESID 598 (A): ----- 0.013 ----- -0.802 -0.129 ----- RESID 599 (I): ----- -0.164 ----- 1.747 0.127 ----- RESID 600 (E): ----- -0.304 ----- -0.064 -0.195 ----- RESID 601 (V): ----- 0.089 ----- -0.152 -0.056 ----- RESID 603 (V): ----- 0.013 ----- -0.033 0.552 ----- RESID 604 (G): ----- ----- ----- 1.556 ----- ----- RESID 606 (C): ----- 0.559 ----- -4.528 8.051 ----- RESID 607 (A): ----- 0.303 ----- 3.614 -0.656 ----- DATA CS_STAT_INFO N RMS: 3.770 ppm Count: 63 Average Difference: -0.425 +/- 3.776 ppm DATA CS_STAT_INFO HA RMS: 0.308 ppm Count: 103 Average Difference: -0.020 +/- 0.309 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.554 ppm Count: 96 Average Difference: 0.182 +/- 1.551 ppm DATA CS_STAT_INFO CB RMS: 1.473 ppm Count: 92 Average Difference: -0.430 +/- 1.417 ppm DATA CS_STAT_INFO HN RMS: 0.686 ppm Count: 62 Average Difference: 0.047 +/- 0.690 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.248 0.303 RESID 484 (K): CA 55.960 55.960 56.240 -0.280 RESID 484 (K): CB 32.962 32.962 32.762 0.200 RESID 488 (A): HA 3.926 3.926 4.083 -0.157 RESID 488 (A): CA 54.682 54.682 54.480 0.202 RESID 488 (A): CB 18.652 18.652 18.078 0.575 RESID 489 (A): HA 3.910 3.910 4.051 -0.141 RESID 489 (A): CA 54.563 54.563 54.746 -0.183 RESID 489 (A): CB 18.733 18.733 18.404 0.329 RESID 490 (I): HA 4.120 4.120 3.631 0.489 RESID 490 (I): CA 61.752 61.752 64.515 -2.763 RESID 490 (I): CB 38.584 38.584 37.658 0.926 RESID 493 (L): HA 4.293 4.293 3.922 0.371 RESID 493 (L): CA 55.121 55.121 56.595 -1.474 RESID 493 (L): CB 42.180 42.180 41.760 0.420 RESID 494 (G): CA 47.527 47.527 46.262 1.265 RESID 496 (A): HA 4.034 4.034 3.978 0.056 RESID 496 (A): CA 55.704 55.704 54.792 0.912 RESID 496 (A): CB 19.830 19.830 18.021 1.809 RESID 497 (F): HA 4.621 4.621 4.131 0.490 RESID 497 (F): CA 57.493 57.493 56.995 0.498 RESID 497 (F): CB 38.584 38.584 36.825 1.759 RESID 498 (A): HA 3.822 3.822 4.310 -0.488 RESID 498 (A): CA 54.735 54.735 51.972 2.763 RESID 498 (A): CB 18.397 18.397 18.419 -0.022 RESID 500 (S): N 113.984 113.984 113.290 0.694 RESID 500 (S): HA 4.200 4.200 4.461 -0.261 RESID 500 (S): CA 60.559 60.559 58.776 1.784 RESID 500 (S): CB 65.159 65.159 64.495 0.664 RESID 500 (S): H 8.124 8.124 8.086 0.038 RESID 501 (K): N 118.485 118.485 120.977 -2.492 RESID 501 (K): HA 4.276 4.276 4.335 -0.059 RESID 501 (K): CA 55.960 55.960 56.441 -0.481 RESID 501 (K): H 8.419 8.419 8.617 -0.198 RESID 502 (N): N 115.874 115.874 113.022 2.852 RESID 502 (N): HA 4.275 4.275 4.700 -0.425 RESID 502 (N): CA 55.449 55.449 53.995 1.454 RESID 502 (N): CB 39.861 39.861 36.868 2.993 RESID 502 (N): H 6.247 6.247 8.200 -1.953 RESID 503 (D): N 127.293 127.293 116.716 10.577 RESID 503 (D): HA 4.551 4.551 4.580 -0.029 RESID 503 (D): CA 56.982 56.982 56.552 0.430 RESID 503 (D): CB 41.395 41.395 39.978 1.417 RESID 503 (D): H 8.734 8.734 8.689 0.045 RESID 504 (E): N 123.432 123.432 121.701 1.731 RESID 504 (E): HA 4.094 4.094 4.086 0.008 RESID 504 (E): CA 59.282 59.282 59.523 -0.240 RESID 504 (E): CB 28.618 28.618 29.521 -0.903 RESID 504 (E): H 8.208 8.208 8.533 -0.325 RESID 505 (V): N 121.171 121.171 119.080 2.091 RESID 505 (V): HA 3.284 3.284 3.870 -0.586 RESID 505 (V): CA 66.547 66.547 65.082 1.465 RESID 505 (V): CB 30.918 30.918 31.908 -0.990 RESID 505 (V): H 8.343 8.343 8.125 0.218 RESID 506 (L): N 120.468 120.468 121.664 -1.196 RESID 506 (L): HA 3.956 3.956 4.243 -0.287 RESID 506 (L): CA 58.667 58.667 58.416 0.251 RESID 506 (L): CB 41.139 41.139 41.864 -0.725 RESID 506 (L): H 7.677 7.677 7.485 0.192 RESID 507 (G): N 102.846 102.846 106.914 -4.068 RESID 507 (G): CA 46.428 46.428 47.364 -0.936 RESID 507 (G): H 7.864 7.864 8.396 -0.532 RESID 508 (L): N 119.101 119.101 121.549 -2.448 RESID 508 (L): HA 4.209 4.209 4.439 -0.230 RESID 508 (L): CA 56.471 56.471 57.002 -0.531 RESID 508 (L): CB 43.362 43.362 42.535 0.827 RESID 508 (L): H 7.368 7.368 7.364 0.004 RESID 509 (L): N 112.199 112.199 120.206 -8.007 RESID 509 (L): HA 4.387 4.387 3.897 0.490 RESID 509 (L): CA 55.073 55.073 58.351 -3.278 RESID 509 (L): CB 42.111 42.111 41.830 0.282 RESID 509 (L): H 8.043 8.043 8.048 -0.005 RESID 510 (L): N 124.597 124.597 119.932 4.665 RESID 510 (L): HA 3.986 3.986 4.061 -0.075 RESID 510 (L): CA 59.537 59.537 60.507 -0.970 RESID 510 (L): CB 38.809 38.809 38.385 0.424 RESID 510 (L): H 9.023 9.023 8.674 0.349 RESID 511 (P): HA 4.188 4.188 4.199 -0.011 RESID 511 (P): CA 65.159 65.159 65.637 -0.478 RESID 511 (P): CB 31.173 31.173 31.345 -0.172 RESID 512 (I): N 116.144 116.144 116.032 0.112 RESID 512 (I): HA 3.555 3.555 4.027 -0.472 RESID 512 (I): CA 63.626 63.626 63.252 0.374 RESID 512 (I): CB 37.562 37.562 37.922 -0.360 RESID 512 (I): H 6.740 6.740 7.454 -0.714 RESID 513 (A): N 120.058 120.058 122.614 -2.556 RESID 513 (A): HA 4.001 4.001 4.243 -0.242 RESID 513 (A): CA 54.684 54.684 53.379 1.306 RESID 513 (A): CB 17.961 17.961 18.669 -0.708 RESID 513 (A): H 7.742 7.742 8.195 -0.453 RESID 514 (A): N 112.305 112.305 119.179 -6.874 RESID 514 (A): HA 4.043 4.043 4.320 -0.277 RESID 514 (A): CA 51.908 51.908 52.472 -0.564 RESID 514 (A): CB 19.430 19.430 19.201 0.229 RESID 514 (A): H 7.900 7.900 7.699 0.201 RESID 515 (S): N 113.093 113.093 114.633 -1.540 RESID 515 (S): HA 4.372 4.372 4.668 -0.296 RESID 515 (S): CA 57.781 57.781 56.880 0.901 RESID 515 (S): CB 63.115 63.115 62.904 0.211 RESID 515 (S): H 7.103 7.103 7.443 -0.340 RESID 516 (T): N 115.846 115.846 120.086 -4.240 RESID 516 (T): HA 4.187 4.187 4.029 0.158 RESID 516 (T): CA 62.093 62.093 64.639 -2.546 RESID 516 (T): CB 67.714 67.714 68.725 -1.011 RESID 516 (T): H 8.161 8.161 8.727 -0.566 RESID 517 (D): N 118.302 118.302 119.617 -1.315 RESID 517 (D): HA 4.574 4.574 4.394 0.180 RESID 517 (D): CA 54.171 54.171 55.878 -1.707 RESID 517 (D): CB 41.139 41.139 41.063 0.076 RESID 517 (D): H 8.295 8.295 8.252 0.043 RESID 518 (L): N 121.136 121.136 117.455 3.681 RESID 518 (L): HA 4.531 4.531 4.698 -0.167 RESID 518 (L): CA 53.050 53.050 52.563 0.487 RESID 518 (L): CB 40.884 40.884 41.019 -0.135 RESID 518 (L): H 7.150 7.150 7.474 -0.324 RESID 519 (P): HA 4.385 4.385 4.267 0.118 RESID 519 (P): CA 63.115 63.115 63.251 -0.136 RESID 519 (P): CB 32.195 32.195 32.053 0.142 RESID 520 (I): N 121.919 121.919 125.433 -3.514 RESID 520 (I): HA 3.760 3.760 3.563 0.197 RESID 520 (I): CA 63.881 63.881 64.775 -0.894 RESID 520 (I): CB 37.817 37.817 37.600 0.217 RESID 520 (I): H 8.655 8.655 8.468 0.187 RESID 522 (T): N 114.698 114.698 114.323 0.375 RESID 522 (T): HA 3.647 3.647 4.114 -0.467 RESID 522 (T): CA 65.670 65.670 66.122 -0.452 RESID 522 (T): CB 68.481 68.481 68.519 -0.038 RESID 522 (T): H 6.636 6.636 7.696 -1.060 RESID 523 (A): N 122.860 122.860 123.737 -0.877 RESID 523 (A): HA 3.940 3.940 4.223 -0.283 RESID 523 (A): CA 55.415 55.415 54.549 0.866 RESID 523 (A): CB 18.392 18.392 18.005 0.387 RESID 523 (A): H 7.251 7.251 7.468 -0.217 RESID 524 (A): N 121.541 121.541 122.788 -1.247 RESID 524 (A): HA 3.933 3.933 4.037 -0.104 RESID 524 (A): CA 55.193 55.193 55.338 -0.145 RESID 524 (A): CB 18.652 18.652 18.522 0.130 RESID 524 (A): H 9.218 9.218 8.440 0.778 RESID 526 (A): HA 3.886 3.886 4.068 -0.182 RESID 526 (A): CA 55.544 55.544 54.957 0.587 RESID 526 (A): CB 18.113 18.113 17.898 0.215 RESID 527 (S): HA 3.932 3.932 4.089 -0.157 RESID 527 (S): CA 60.304 60.304 62.085 -1.781 RESID 527 (S): CB 62.859 62.859 63.190 -0.331 RESID 528 (L): HA 4.030 4.030 3.925 0.105 RESID 528 (L): CA 57.252 57.252 57.856 -0.604 RESID 528 (L): CB 41.555 41.555 40.803 0.751 RESID 529 (A): HA 4.312 4.312 3.876 0.436 RESID 529 (A): CA 52.127 52.127 54.981 -2.854 RESID 529 (A): CB 18.908 18.908 18.274 0.634 RESID 530 (L): HA 3.931 3.931 3.907 0.024 RESID 530 (L): CA 57.493 57.493 57.839 -0.346 RESID 530 (L): CB 42.161 42.161 42.016 0.145 RESID 531 (A): N 121.603 121.603 119.909 1.694 RESID 531 (A): HA 3.874 3.874 3.899 -0.025 RESID 531 (A): CA 55.704 55.704 55.045 0.659 RESID 531 (A): CB 19.842 19.842 18.535 1.306 RESID 531 (A): H 8.675 8.675 8.131 0.544 RESID 533 (V): HA 4.073 4.073 3.517 0.556 RESID 533 (V): CA 66.437 66.437 64.765 1.672 RESID 533 (V): CB 31.684 31.684 30.493 1.191 RESID 535 (V): N 125.207 125.207 119.890 5.317 RESID 535 (V): HA 4.047 4.047 3.752 0.295 RESID 535 (V): CA 62.093 62.093 63.849 -1.756 RESID 535 (V): CB 30.918 30.918 31.875 -0.957 RESID 535 (V): H 6.624 6.624 7.808 -1.184 RESID 536 (G): N 116.145 116.145 107.901 8.244 RESID 536 (G): CA 45.994 45.994 45.389 0.605 RESID 536 (G): H 7.749 7.749 8.159 -0.410 RESID 537 (T): N 116.707 116.707 114.280 2.427 RESID 537 (T): HA 4.262 4.262 4.705 -0.443 RESID 537 (T): CA 62.604 62.604 60.560 2.044 RESID 537 (T): CB 72.058 72.058 70.332 1.726 RESID 537 (T): H 7.962 7.962 7.900 0.062 RESID 538 (C): N 114.912 114.912 118.601 -3.689 RESID 538 (C): HA 4.308 4.308 4.841 -0.533 RESID 538 (C): CB 36.284 36.284 30.601 5.683 RESID 538 (C): H 8.598 8.598 8.163 0.435 RESID 539 (N): N 114.935 114.935 119.462 -4.527 RESID 539 (N): HA 4.121 4.121 4.788 -0.667 RESID 539 (N): CA 56.215 56.215 52.467 3.748 RESID 539 (N): CB 40.628 40.628 41.103 -0.475 RESID 539 (N): H 6.886 6.886 8.184 -1.298 RESID 540 (G): N 120.207 120.207 110.843 9.364 RESID 540 (G): CA 47.527 47.527 46.177 1.350 RESID 540 (G): H 9.345 9.345 8.820 0.525 RESID 541 (D): N 123.940 123.940 122.186 1.754 RESID 541 (D): HA 4.442 4.442 4.287 0.155 RESID 541 (D): CA 57.493 57.493 57.685 -0.192 RESID 541 (D): CB 39.861 39.861 40.627 -0.766 RESID 541 (D): H 7.768 7.768 8.711 -0.943 RESID 542 (I): N 121.748 121.748 118.186 3.562 RESID 542 (I): HA 3.423 3.423 3.795 -0.372 RESID 542 (I): CA 64.903 64.903 64.228 0.675 RESID 542 (I): CB 37.562 37.562 37.726 -0.164 RESID 542 (I): H 8.866 8.866 7.276 1.590 RESID 543 (T): N 117.103 117.103 114.972 2.131 RESID 543 (T): HA 3.535 3.535 4.091 -0.556 RESID 543 (T): CA 68.481 68.481 66.957 1.524 RESID 543 (T): CB 68.481 68.481 68.197 0.284 RESID 543 (T): H 8.047 8.047 7.842 0.205 RESID 544 (T): N 117.176 117.176 118.635 -1.459 RESID 544 (T): HA 3.749 3.749 4.140 -0.391 RESID 544 (T): CA 66.692 66.692 66.612 0.080 RESID 544 (T): CB 68.736 68.736 68.731 0.005 RESID 544 (T): H 8.240 8.240 7.810 0.430 RESID 545 (S): N 117.103 117.103 117.711 -0.608 RESID 545 (S): HA 4.165 4.165 4.308 -0.143 RESID 545 (S): CA 62.348 62.348 61.736 0.612 RESID 545 (S): CB 62.348 62.348 62.703 -0.354 RESID 545 (S): H 7.407 7.407 7.735 -0.328 RESID 546 (I): N 122.380 122.380 123.658 -1.278 RESID 546 (I): HA 3.463 3.463 3.859 -0.396 RESID 546 (I): CA 66.242 66.242 65.283 0.959 RESID 546 (I): CB 38.328 38.328 38.265 0.063 RESID 546 (I): H 7.830 7.830 8.041 -0.211 RESID 547 (M): N 117.942 117.942 119.214 -1.272 RESID 547 (M): HA 4.498 4.498 4.010 0.488 RESID 547 (M): CA 56.982 56.982 59.007 -2.025 RESID 547 (M): CB 30.197 30.197 32.377 -2.180 RESID 547 (M): H 8.524 8.524 7.995 0.529 RESID 548 (D): N 119.475 119.475 119.474 0.001 RESID 548 (D): HA 4.497 4.497 4.382 0.115 RESID 548 (D): CA 57.493 57.493 57.726 -0.233 RESID 548 (D): CB 39.350 39.350 40.818 -1.468 RESID 548 (D): H 8.820 8.820 8.094 0.726 RESID 549 (N): N 116.905 116.905 117.082 -0.177 RESID 549 (N): HA 4.141 4.141 4.508 -0.367 RESID 549 (N): CA 57.493 57.493 55.737 1.756 RESID 549 (N): CB 41.139 41.139 38.676 2.462 RESID 549 (N): H 7.443 7.443 7.733 -0.290 RESID 550 (F): N 115.303 115.303 120.559 -5.256 RESID 550 (F): HA 4.384 4.384 4.237 0.147 RESID 550 (F): CA 60.815 60.815 62.434 -1.619 RESID 550 (F): CB 39.409 39.409 39.175 0.234 RESID 550 (F): H 7.283 7.283 8.048 -0.765 RESID 551 (L): N 117.577 117.577 118.649 -1.072 RESID 551 (L): HA 4.313 4.313 4.319 -0.006 RESID 551 (L): CA 56.471 56.471 57.394 -0.923 RESID 551 (L): CB 43.183 43.183 41.873 1.310 RESID 551 (L): H 8.274 8.274 7.855 0.419 RESID 552 (E): N 115.846 115.846 118.639 -2.793 RESID 552 (E): HA 3.942 3.942 4.324 -0.382 RESID 552 (E): CA 59.282 59.282 56.862 2.420 RESID 552 (E): CB 29.103 29.103 30.527 -1.424 RESID 552 (E): H 8.161 8.161 7.694 0.467 RESID 553 (R): N 116.743 116.743 119.832 -3.089 RESID 553 (R): HA 4.574 4.574 3.976 0.598 RESID 553 (R): CA 55.960 55.960 56.355 -0.395 RESID 553 (R): CB 30.662 30.662 28.821 1.841 RESID 553 (R): H 6.884 6.884 8.340 -1.456 RESID 554 (T): N 110.707 110.707 119.039 -8.332 RESID 554 (T): HA 4.389 4.389 4.270 0.119 RESID 554 (T): CA 61.070 61.070 62.284 -1.214 RESID 554 (T): CB 71.292 71.292 69.698 1.594 RESID 554 (T): H 8.620 8.620 8.071 0.549 RESID 555 (A): N 122.620 122.620 124.561 -1.941 RESID 555 (A): HA 4.096 4.096 4.059 0.037 RESID 555 (A): CA 55.354 55.354 54.405 0.949 RESID 555 (A): CB 18.127 18.127 18.064 0.063 RESID 555 (A): H 8.682 8.682 8.745 -0.063 RESID 556 (I): N 114.464 114.464 120.043 -5.579 RESID 556 (I): HA 3.889 3.889 3.665 0.224 RESID 556 (I): CA 63.370 63.370 62.285 1.085 RESID 556 (I): CB 38.073 38.073 37.168 0.905 RESID 556 (I): H 7.702 7.702 7.976 -0.274 RESID 557 (E): N 121.301 121.301 120.141 1.160 RESID 557 (E): HA 4.256 4.256 4.100 0.156 RESID 557 (E): CA 58.771 58.771 58.200 0.571 RESID 557 (E): CB 31.316 31.316 28.936 2.380 RESID 557 (E): H 7.545 7.545 7.634 -0.089 RESID 558 (L): N 118.899 118.899 115.322 3.577 RESID 558 (L): HA 4.062 4.062 4.146 -0.084 RESID 558 (L): CA 58.004 58.004 56.128 1.876 RESID 558 (L): CB 42.417 42.417 41.507 0.910 RESID 558 (L): H 7.829 7.829 7.470 0.359 RESID 562 (W): HA 4.366 4.366 4.551 -0.185 RESID 562 (W): CA 59.793 59.793 60.169 -0.376 RESID 562 (W): CB 28.874 28.874 29.717 -0.843 RESID 563 (V): HA 3.659 3.659 3.153 0.506 RESID 563 (V): CA 65.926 65.926 65.611 0.315 RESID 563 (V): CB 31.429 31.429 31.577 -0.148 RESID 564 (R): HA 4.273 4.273 3.959 0.314 RESID 564 (R): CA 56.982 56.982 59.364 -2.382 RESID 564 (R): CB 30.151 30.151 29.377 0.774 RESID 566 (L): HA 4.057 4.057 3.695 0.362 RESID 566 (L): CA 57.749 57.749 57.996 -0.247 RESID 566 (L): CB 41.139 41.139 41.031 0.108 RESID 567 (A): HA 4.004 4.004 4.000 0.004 RESID 567 (A): CA 54.427 54.427 54.972 -0.545 RESID 567 (A): CB 19.419 19.419 18.202 1.217 RESID 569 (A): N 123.940 123.940 121.723 2.217 RESID 569 (A): HA 3.741 3.741 3.989 -0.248 RESID 569 (A): CB 17.725 17.725 18.131 -0.406 RESID 570 (L): N 117.193 117.193 117.009 0.184 RESID 570 (L): HA 4.039 4.039 3.977 0.062 RESID 570 (L): CA 57.749 57.749 57.047 0.702 RESID 570 (L): CB 41.906 41.906 41.552 0.354 RESID 570 (L): H 7.636 7.636 7.798 -0.162 RESID 573 (L): N 123.340 123.340 118.977 4.363 RESID 573 (L): HA 4.150 4.150 3.888 0.262 RESID 573 (L): CA 57.757 57.757 57.792 -0.035 RESID 573 (L): CB 42.417 42.417 41.694 0.723 RESID 573 (L): H 8.510 8.510 7.811 0.699 RESID 574 (Y): N 114.647 114.647 112.962 1.685 RESID 574 (Y): H 7.510 7.510 7.715 -0.205 RESID 575 (M): N 123.163 123.163 120.050 3.113 RESID 575 (M): HA 4.363 4.363 4.044 0.319 RESID 575 (M): CA 55.449 55.449 56.563 -1.114 RESID 575 (M): CB 29.385 29.385 31.105 -1.720 RESID 575 (M): H 7.209 7.209 8.094 -0.885 RESID 579 (E): N 123.708 123.708 124.045 -0.337 RESID 579 (E): HA 4.402 4.402 3.943 0.459 RESID 579 (E): CA 57.749 57.749 59.238 -1.489 RESID 579 (E): CB 29.193 29.193 29.612 -0.419 RESID 579 (E): H 8.893 8.893 8.918 -0.025 RESID 580 (Q): N 119.901 119.901 118.860 1.041 RESID 580 (Q): HA 4.231 4.231 4.103 0.128 RESID 580 (Q): CA 58.200 58.200 58.893 -0.693 RESID 580 (Q): CB 29.385 29.385 28.078 1.306 RESID 580 (Q): H 7.768 7.768 8.360 -0.592 RESID 581 (V): N 118.005 118.005 119.681 -1.676 RESID 581 (V): HA 3.786 3.786 3.234 0.552 RESID 581 (V): CA 61.326 61.326 65.547 -4.221 RESID 581 (V): CB 34.495 34.495 31.145 3.350 RESID 581 (V): H 8.874 8.874 8.550 0.324 RESID 582 (D): N 123.700 123.700 119.465 4.235 RESID 582 (D): HA 4.161 4.161 4.292 -0.131 RESID 582 (D): CA 58.260 58.260 57.189 1.071 RESID 582 (D): CB 39.355 39.355 40.251 -0.896 RESID 582 (D): H 7.604 7.604 7.767 -0.163 RESID 583 (D): N 119.292 119.292 120.038 -0.746 RESID 583 (D): HA 4.546 4.546 4.416 0.130 RESID 583 (D): CA 54.938 54.938 57.546 -2.608 RESID 583 (D): CB 40.628 40.628 40.866 -0.238 RESID 583 (D): H 8.376 8.376 7.550 0.826 RESID 584 (V): N 121.900 121.900 120.175 1.725 RESID 584 (V): HA 3.727 3.727 3.657 0.070 RESID 584 (V): CA 65.159 65.159 65.952 -0.793 RESID 584 (V): CB 31.429 31.429 31.258 0.171 RESID 584 (V): H 7.732 7.732 7.375 0.357 RESID 585 (L): N 119.481 119.481 120.190 -0.709 RESID 585 (L): HA 3.879 3.879 3.869 0.010 RESID 585 (L): CA 57.493 57.493 58.650 -1.157 RESID 585 (L): CB 40.628 40.628 41.442 -0.814 RESID 585 (L): H 8.018 8.018 7.786 0.232 RESID 586 (E): N 118.081 118.081 118.584 -0.503 RESID 586 (E): HA 4.283 4.283 3.861 0.422 RESID 586 (E): CA 55.704 55.704 59.727 -4.023 RESID 586 (E): CB 29.129 29.129 29.235 -0.106 RESID 586 (E): H 7.729 7.729 7.821 -0.092 RESID 587 (T): HA 3.882 3.882 4.070 -0.188 RESID 587 (T): CA 66.400 66.400 66.670 -0.270 RESID 587 (T): CB 68.288 68.288 68.785 -0.497 RESID 588 (I): HA 3.484 3.484 3.707 -0.223 RESID 588 (I): CA 64.025 64.025 64.930 -0.905 RESID 588 (I): CB 37.562 37.562 37.738 -0.176 RESID 589 (S): HA 4.403 4.403 4.195 0.208 RESID 589 (S): CA 58.477 58.477 60.944 -2.467 RESID 589 (S): CB 63.314 63.314 63.820 -0.506 RESID 590 (A): N 121.916 121.916 124.343 -2.427 RESID 590 (A): HA 4.329 4.329 4.081 0.248 RESID 590 (A): CA 51.871 51.871 54.176 -2.305 RESID 590 (A): CB 19.324 19.324 18.919 0.405 RESID 590 (A): H 7.097 7.097 7.421 -0.324 RESID 591 (I): N 119.802 119.802 120.181 -0.379 RESID 591 (I): HA 4.175 4.175 3.897 0.278 RESID 591 (I): CA 61.070 61.070 60.080 0.990 RESID 591 (I): CB 38.584 38.584 38.396 0.188 RESID 591 (I): H 7.990 7.990 7.342 0.648 RESID 593 (H): HA 4.874 4.874 4.894 -0.020 RESID 593 (H): CA 53.660 53.660 52.620 1.040 RESID 593 (H): CB 30.094 30.094 29.508 0.586 RESID 594 (P): HA 4.325 4.325 4.446 -0.121 RESID 594 (P): CA 63.355 63.355 64.551 -1.196 RESID 594 (P): CB 31.940 31.940 32.149 -0.209 RESID 595 (M): N 120.044 120.044 116.176 3.868 RESID 595 (M): H 8.232 8.232 8.282 -0.050 RESID 596 (T): HA 3.558 3.558 4.158 -0.600 RESID 596 (T): CA 68.481 68.481 64.394 4.087 RESID 596 (T): CB 68.225 68.225 68.553 -0.328 RESID 597 (S): HA 3.998 3.998 4.102 -0.104 RESID 597 (S): CA 61.070 61.070 61.618 -0.548 RESID 597 (S): CB 62.859 62.859 62.876 -0.017 RESID 598 (A): HA 4.136 4.136 4.074 0.062 RESID 598 (A): CA 54.171 54.171 54.874 -0.703 RESID 598 (A): CB 18.141 18.141 18.178 -0.037 RESID 599 (I): HA 3.456 3.456 3.642 -0.186 RESID 599 (I): CA 66.181 66.181 65.087 1.095 RESID 599 (I): CB 37.802 37.802 37.621 0.181 RESID 600 (E): HA 3.658 3.658 3.976 -0.318 RESID 600 (E): CA 60.048 60.048 59.960 0.088 RESID 600 (E): CB 29.385 29.385 29.346 0.039 RESID 601 (V): HA 3.735 3.735 3.747 -0.012 RESID 601 (V): CA 65.926 65.926 65.511 0.415 RESID 601 (V): CB 31.684 31.684 31.320 0.364 RESID 603 (V): HA 3.734 3.734 3.836 -0.102 RESID 603 (V): CA 65.415 65.415 65.155 0.260 RESID 603 (V): CB 31.684 31.684 31.313 0.371 RESID 604 (G): CA 47.272 47.272 46.412 0.860 RESID 606 (C): HA 4.827 4.827 4.231 0.596 RESID 606 (C): CA 54.938 54.938 59.037 -4.099 RESID 606 (C): CB 33.218 33.218 25.299 7.920 RESID 607 (A): HA 4.652 4.652 4.417 0.235 RESID 607 (A): CA 54.682 54.682 51.522 3.160 RESID 607 (A): CB 19.419 19.419 19.233 0.186 N HA C CA CB H RESID 488 (A): ----- -0.157 ----- 0.202 0.575 ----- RESID 489 (A): ----- -0.141 ----- -0.183 0.329 ----- RESID 490 (I): ----- 0.489 ----- -2.763 0.926 ----- RESID 493 (L): ----- 0.371 ----- -1.474 0.420 ----- RESID 494 (G): ----- ----- ----- 1.265 ----- ----- RESID 496 (A): ----- 0.056 ----- 0.912 1.809 ----- RESID 497 (F): ----- 0.490 ----- 0.498 1.759 ----- RESID 498 (A): ----- -0.488 ----- 2.763 -0.022 ----- RESID 500 (S): 0.694 -0.261 ----- 1.784 0.664 0.038 RESID 501 (K): -2.492 -0.059 ----- -0.481 ----- -0.198 RESID 502 (N): 2.852 -0.425 ----- 1.454 2.993 -1.953 RESID 503 (D): 10.577 -0.029 ----- 0.430 1.417 0.045 RESID 504 (E): 1.731 0.008 ----- -0.240 -0.903 -0.325 RESID 505 (V): 2.091 -0.586 ----- 1.465 -0.990 0.218 RESID 506 (L): -1.196 -0.287 ----- 0.251 -0.725 0.192 RESID 507 (G): -4.068 ----- ----- -0.936 ----- -0.532 RESID 508 (L): -2.448 -0.230 ----- -0.531 0.827 0.004 RESID 509 (L): -8.007 0.490 ----- -3.278 0.282 -0.005 RESID 510 (L): 4.665 -0.075 ----- -0.970 0.424 0.349 RESID 511 (P): ----- -0.011 ----- -0.478 -0.172 ----- RESID 512 (I): 0.112 -0.472 ----- 0.374 -0.360 -0.714 RESID 513 (A): -2.556 -0.242 ----- 1.306 -0.708 -0.453 RESID 514 (A): -6.874 -0.277 ----- -0.564 0.229 0.201 RESID 515 (S): -1.540 -0.296 ----- 0.901 0.211 -0.340 RESID 516 (T): -4.240 0.158 ----- -2.546 -1.011 -0.566 RESID 517 (D): -1.315 0.180 ----- -1.707 0.076 0.043 RESID 518 (L): 3.681 -0.167 ----- 0.487 -0.135 -0.324 RESID 519 (P): ----- 0.118 ----- -0.136 0.142 ----- RESID 520 (I): -3.514 0.197 ----- -0.894 0.217 0.187 RESID 522 (T): 0.375 -0.467 ----- -0.452 -0.038 -1.060 RESID 523 (A): -0.877 -0.283 ----- 0.866 0.387 -0.217 RESID 524 (A): -1.247 -0.104 ----- -0.145 0.130 0.778 RESID 526 (A): ----- -0.182 ----- 0.587 0.215 ----- RESID 527 (S): ----- -0.157 ----- -1.781 -0.331 ----- RESID 528 (L): ----- 0.105 ----- -0.604 0.751 ----- RESID 529 (A): ----- 0.436 ----- -2.854 0.634 ----- RESID 530 (L): ----- 0.024 ----- -0.346 0.145 ----- RESID 531 (A): 1.694 -0.025 ----- 0.659 1.306 0.544 RESID 533 (V): ----- 0.556 ----- 1.672 1.191 ----- RESID 535 (V): 5.317 0.295 ----- -1.756 -0.957 -1.184 RESID 536 (G): 8.244 ----- ----- 0.605 ----- -0.410 RESID 537 (T): 2.427 -0.443 ----- 2.044 1.726 0.062 RESID 538 (C): -3.689 -0.533 ----- ----- 5.683 0.435 RESID 539 (N): -4.527 -0.667 ----- 3.748 -0.475 -1.298 RESID 540 (G): 9.364 ----- ----- 1.350 ----- 0.525 RESID 541 (D): 1.754 0.155 ----- -0.192 -0.766 -0.943 RESID 542 (I): 3.562 -0.372 ----- 0.675 -0.164 1.590 RESID 543 (T): 2.131 -0.556 ----- 1.524 0.284 0.205 RESID 544 (T): -1.459 -0.391 ----- 0.080 0.005 0.430 RESID 545 (S): -0.608 -0.143 ----- 0.612 -0.354 -0.328 RESID 546 (I): -1.278 -0.396 ----- 0.959 0.063 -0.211 RESID 547 (M): -1.272 0.488 ----- -2.025 -2.180 0.529 RESID 548 (D): 0.001 0.115 ----- -0.233 -1.468 0.726 RESID 549 (N): -0.177 -0.367 ----- 1.756 2.462 -0.290 RESID 550 (F): -5.256 0.147 ----- -1.619 0.234 -0.765 RESID 551 (L): -1.072 -0.006 ----- -0.923 1.310 0.419 RESID 552 (E): -2.793 -0.382 ----- 2.420 -1.424 0.467 RESID 553 (R): -3.089 0.598 ----- -0.395 1.841 -1.456 RESID 554 (T): -8.332 0.119 ----- -1.214 1.594 0.549 RESID 555 (A): -1.941 0.037 ----- 0.949 0.063 -0.063 RESID 556 (I): -5.579 0.224 ----- 1.085 0.905 -0.274 RESID 557 (E): 1.160 0.156 ----- 0.571 2.380 -0.089 RESID 558 (L): 3.577 -0.084 ----- 1.876 0.910 0.359 RESID 562 (W): ----- -0.185 ----- -0.376 -0.843 ----- RESID 563 (V): ----- 0.506 ----- 0.315 -0.148 ----- RESID 564 (R): ----- 0.314 ----- -2.382 0.774 ----- RESID 566 (L): ----- 0.362 ----- -0.247 0.108 ----- RESID 567 (A): ----- 0.004 ----- -0.545 1.217 ----- RESID 569 (A): 2.217 -0.248 ----- ----- -0.406 ----- RESID 570 (L): 0.184 0.062 ----- 0.702 0.354 -0.162 RESID 573 (L): 4.363 0.262 ----- -0.035 0.723 0.699 RESID 574 (Y): 1.685 ----- ----- ----- ----- -0.205 RESID 575 (M): 3.113 0.319 ----- -1.114 -1.720 -0.885 RESID 579 (E): -0.337 0.459 ----- -1.489 -0.419 -0.025 RESID 580 (Q): 1.041 0.128 ----- -0.693 1.306 -0.592 RESID 581 (V): -1.676 0.552 ----- -4.221 3.350 0.324 RESID 582 (D): 4.235 -0.131 ----- 1.071 -0.896 -0.163 RESID 583 (D): -0.746 0.130 ----- -2.608 -0.238 0.826 RESID 584 (V): 1.725 0.070 ----- -0.793 0.171 0.357 RESID 585 (L): -0.709 0.010 ----- -1.157 -0.814 0.232 RESID 586 (E): -0.503 0.422 ----- -4.023 -0.106 -0.092 RESID 587 (T): ----- -0.188 ----- -0.270 -0.497 ----- RESID 588 (I): ----- -0.223 ----- -0.905 -0.176 ----- RESID 589 (S): ----- 0.208 ----- -2.467 -0.506 ----- RESID 590 (A): -2.427 0.248 ----- -2.305 0.405 -0.324 RESID 591 (I): -0.379 0.278 ----- 0.990 0.188 0.648 RESID 593 (H): ----- -0.020 ----- 1.040 0.586 ----- RESID 594 (P): ----- -0.121 ----- -1.196 -0.209 ----- RESID 595 (M): 3.868 ----- ----- ----- ----- -0.050 RESID 596 (T): ----- -0.600 ----- 4.087 -0.328 ----- RESID 597 (S): ----- -0.104 ----- -0.548 -0.017 ----- RESID 598 (A): ----- 0.062 ----- -0.703 -0.037 ----- RESID 599 (I): ----- -0.186 ----- 1.095 0.181 ----- RESID 600 (E): ----- -0.318 ----- 0.088 0.039 ----- RESID 601 (V): ----- -0.012 ----- 0.415 0.364 ----- RESID 603 (V): ----- -0.102 ----- 0.260 0.371 ----- RESID 604 (G): ----- ----- ----- 0.860 ----- ----- RESID 606 (C): ----- 0.596 ----- -4.099 7.920 ----- RESID 607 (A): ----- 0.235 ----- 3.160 0.186 ----- DATA CS_STAT_INFO N RMS: 3.672 ppm Count: 63 Average Difference: -0.003 +/- 3.701 ppm DATA CS_STAT_INFO HA RMS: 0.307 ppm Count: 103 Average Difference: -0.006 +/- 0.308 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.580 ppm Count: 96 Average Difference: 0.125 +/- 1.584 ppm DATA CS_STAT_INFO CB RMS: 1.405 ppm Count: 92 Average Difference: -0.385 +/- 1.359 ppm DATA CS_STAT_INFO HN RMS: 0.610 ppm Count: 62 Average Difference: 0.073 +/- 0.611 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.371 0.180 RESID 484 (K): CA 55.960 55.960 56.943 -0.983 RESID 484 (K): CB 32.962 32.962 32.421 0.541 RESID 488 (A): HA 3.926 3.926 4.107 -0.181 RESID 488 (A): CA 54.682 54.682 54.833 -0.151 RESID 488 (A): CB 18.652 18.652 17.780 0.872 RESID 489 (A): HA 3.910 3.910 4.088 -0.178 RESID 489 (A): CA 54.563 54.563 54.816 -0.253 RESID 489 (A): CB 18.733 18.733 18.540 0.193 RESID 490 (I): HA 4.120 4.120 3.675 0.445 RESID 490 (I): CA 61.752 61.752 64.574 -2.822 RESID 490 (I): CB 38.584 38.584 37.055 1.529 RESID 493 (L): HA 4.293 4.293 3.866 0.427 RESID 493 (L): CA 55.121 55.121 56.911 -1.790 RESID 493 (L): CB 42.180 42.180 40.828 1.353 RESID 494 (G): CA 47.527 47.527 46.201 1.326 RESID 496 (A): HA 4.034 4.034 3.976 0.058 RESID 496 (A): CA 55.704 55.704 54.684 1.020 RESID 496 (A): CB 19.830 19.830 18.059 1.771 RESID 497 (F): HA 4.621 4.621 4.178 0.443 RESID 497 (F): CA 57.493 57.493 56.921 0.572 RESID 497 (F): CB 38.584 38.584 36.848 1.736 RESID 498 (A): HA 3.822 3.822 4.401 -0.579 RESID 498 (A): CA 54.735 54.735 52.406 2.329 RESID 498 (A): CB 18.397 18.397 17.940 0.457 RESID 500 (S): N 113.984 113.984 114.082 -0.098 RESID 500 (S): HA 4.200 4.200 4.471 -0.271 RESID 500 (S): CA 60.559 60.559 58.794 1.765 RESID 500 (S): CB 65.159 65.159 63.713 1.446 RESID 500 (S): H 8.124 8.124 7.874 0.250 RESID 501 (K): N 118.485 118.485 121.399 -2.914 RESID 501 (K): HA 4.276 4.276 4.558 -0.282 RESID 501 (K): CA 55.960 55.960 56.229 -0.269 RESID 501 (K): H 8.419 8.419 8.314 0.105 RESID 502 (N): N 115.874 115.874 115.835 0.039 RESID 502 (N): HA 4.275 4.275 4.764 -0.489 RESID 502 (N): CA 55.449 55.449 54.142 1.307 RESID 502 (N): CB 39.861 39.861 36.384 3.477 RESID 502 (N): H 6.247 6.247 8.329 -2.082 RESID 503 (D): N 127.293 127.293 120.955 6.338 RESID 503 (D): HA 4.551 4.551 4.676 -0.125 RESID 503 (D): CA 56.982 56.982 57.724 -0.742 RESID 503 (D): CB 41.395 41.395 41.107 0.288 RESID 503 (D): H 8.734 8.734 8.442 0.292 RESID 504 (E): N 123.432 123.432 119.446 3.986 RESID 504 (E): HA 4.094 4.094 4.043 0.051 RESID 504 (E): CA 59.282 59.282 59.755 -0.473 RESID 504 (E): CB 28.618 28.618 28.831 -0.213 RESID 504 (E): H 8.208 8.208 8.723 -0.515 RESID 505 (V): N 121.171 121.171 118.642 2.529 RESID 505 (V): HA 3.284 3.284 3.839 -0.555 RESID 505 (V): CA 66.547 66.547 66.082 0.465 RESID 505 (V): CB 30.918 30.918 31.975 -1.057 RESID 505 (V): H 8.343 8.343 7.955 0.388 RESID 506 (L): N 120.468 120.468 119.235 1.233 RESID 506 (L): HA 3.956 3.956 4.134 -0.178 RESID 506 (L): CA 58.667 58.667 57.710 0.957 RESID 506 (L): CB 41.139 41.139 41.457 -0.318 RESID 506 (L): H 7.677 7.677 7.542 0.135 RESID 507 (G): N 102.846 102.846 107.411 -4.565 RESID 507 (G): CA 46.428 46.428 46.882 -0.454 RESID 507 (G): H 7.864 7.864 8.104 -0.240 RESID 508 (L): N 119.101 119.101 121.717 -2.616 RESID 508 (L): HA 4.209 4.209 4.458 -0.249 RESID 508 (L): CA 56.471 56.471 57.205 -0.734 RESID 508 (L): CB 43.362 43.362 42.266 1.096 RESID 508 (L): H 7.368 7.368 7.494 -0.126 RESID 509 (L): N 112.199 112.199 119.974 -7.775 RESID 509 (L): HA 4.387 4.387 3.995 0.392 RESID 509 (L): CA 55.073 55.073 58.519 -3.446 RESID 509 (L): CB 42.111 42.111 41.289 0.821 RESID 509 (L): H 8.043 8.043 8.432 -0.389 RESID 510 (L): N 124.597 124.597 120.187 4.410 RESID 510 (L): HA 3.986 3.986 4.060 -0.074 RESID 510 (L): CA 59.537 59.537 60.183 -0.646 RESID 510 (L): CB 38.809 38.809 38.448 0.361 RESID 510 (L): H 9.023 9.023 7.571 1.452 RESID 511 (P): HA 4.188 4.188 4.151 0.037 RESID 511 (P): CA 65.159 65.159 66.055 -0.896 RESID 511 (P): CB 31.173 31.173 31.245 -0.072 RESID 512 (I): N 116.144 116.144 116.061 0.083 RESID 512 (I): HA 3.555 3.555 3.839 -0.284 RESID 512 (I): CA 63.626 63.626 63.723 -0.097 RESID 512 (I): CB 37.562 37.562 37.739 -0.177 RESID 512 (I): H 6.740 6.740 7.506 -0.766 RESID 513 (A): N 120.058 120.058 121.320 -1.262 RESID 513 (A): HA 4.001 4.001 4.232 -0.231 RESID 513 (A): CA 54.684 54.684 53.643 1.041 RESID 513 (A): CB 17.961 17.961 19.216 -1.255 RESID 513 (A): H 7.742 7.742 7.894 -0.152 RESID 514 (A): N 112.305 112.305 121.161 -8.856 RESID 514 (A): HA 4.043 4.043 4.350 -0.307 RESID 514 (A): CA 51.908 51.908 51.944 -0.036 RESID 514 (A): CB 19.430 19.430 18.415 1.015 RESID 514 (A): H 7.900 7.900 7.731 0.169 RESID 515 (S): N 113.093 113.093 114.377 -1.284 RESID 515 (S): HA 4.372 4.372 4.671 -0.299 RESID 515 (S): CA 57.781 57.781 57.529 0.252 RESID 515 (S): CB 63.115 63.115 63.527 -0.412 RESID 515 (S): H 7.103 7.103 7.426 -0.323 RESID 516 (T): N 115.846 115.846 113.942 1.904 RESID 516 (T): HA 4.187 4.187 4.022 0.165 RESID 516 (T): CA 62.093 62.093 64.182 -2.089 RESID 516 (T): CB 67.714 67.714 68.857 -1.143 RESID 516 (T): H 8.161 8.161 8.346 -0.185 RESID 517 (D): N 118.302 118.302 121.056 -2.754 RESID 517 (D): HA 4.574 4.574 4.430 0.144 RESID 517 (D): CA 54.171 54.171 56.276 -2.105 RESID 517 (D): CB 41.139 41.139 40.702 0.437 RESID 517 (D): H 8.295 8.295 8.122 0.173 RESID 518 (L): N 121.136 121.136 116.682 4.454 RESID 518 (L): HA 4.531 4.531 4.689 -0.158 RESID 518 (L): CA 53.050 53.050 52.402 0.648 RESID 518 (L): CB 40.884 40.884 41.026 -0.142 RESID 518 (L): H 7.150 7.150 7.395 -0.245 RESID 519 (P): HA 4.385 4.385 4.267 0.118 RESID 519 (P): CA 63.115 63.115 62.871 0.244 RESID 519 (P): CB 32.195 32.195 32.209 -0.014 RESID 520 (I): N 121.919 121.919 116.338 5.581 RESID 520 (I): HA 3.760 3.760 3.673 0.087 RESID 520 (I): CA 63.881 63.881 63.407 0.474 RESID 520 (I): CB 37.817 37.817 37.084 0.734 RESID 520 (I): H 8.655 8.655 8.354 0.301 RESID 522 (T): N 114.698 114.698 112.820 1.878 RESID 522 (T): HA 3.647 3.647 3.985 -0.338 RESID 522 (T): CA 65.670 65.670 65.411 0.259 RESID 522 (T): CB 68.481 68.481 68.621 -0.140 RESID 522 (T): H 6.636 6.636 7.393 -0.757 RESID 523 (A): N 122.860 122.860 123.101 -0.241 RESID 523 (A): HA 3.940 3.940 3.848 0.092 RESID 523 (A): CA 55.415 55.415 54.739 0.677 RESID 523 (A): CB 18.392 18.392 18.155 0.237 RESID 523 (A): H 7.251 7.251 7.562 -0.311 RESID 524 (A): N 121.541 121.541 122.142 -0.601 RESID 524 (A): HA 3.933 3.933 4.184 -0.251 RESID 524 (A): CA 55.193 55.193 54.976 0.217 RESID 524 (A): CB 18.652 18.652 18.146 0.506 RESID 524 (A): H 9.218 9.218 7.500 1.718 RESID 526 (A): HA 3.886 3.886 4.046 -0.160 RESID 526 (A): CA 55.544 55.544 55.182 0.362 RESID 526 (A): CB 18.113 18.113 18.042 0.071 RESID 527 (S): HA 3.932 3.932 4.154 -0.222 RESID 527 (S): CA 60.304 60.304 62.129 -1.825 RESID 527 (S): CB 62.859 62.859 63.148 -0.288 RESID 528 (L): HA 4.030 4.030 3.959 0.071 RESID 528 (L): CA 57.252 57.252 58.576 -1.324 RESID 528 (L): CB 41.555 41.555 42.063 -0.508 RESID 529 (A): HA 4.312 4.312 4.079 0.233 RESID 529 (A): CA 52.127 52.127 55.315 -3.188 RESID 529 (A): CB 18.908 18.908 18.241 0.667 RESID 530 (L): HA 3.931 3.931 3.936 -0.005 RESID 530 (L): CA 57.493 57.493 57.521 -0.028 RESID 530 (L): CB 42.161 42.161 41.921 0.240 RESID 531 (A): N 121.603 121.603 120.296 1.307 RESID 531 (A): HA 3.874 3.874 3.924 -0.050 RESID 531 (A): CA 55.704 55.704 54.710 0.994 RESID 531 (A): CB 19.842 19.842 18.363 1.479 RESID 531 (A): H 8.675 8.675 8.374 0.301 RESID 533 (V): HA 4.073 4.073 3.699 0.374 RESID 533 (V): CA 66.437 66.437 64.618 1.819 RESID 533 (V): CB 31.684 31.684 31.503 0.181 RESID 535 (V): N 125.207 125.207 117.656 7.551 RESID 535 (V): HA 4.047 4.047 3.761 0.286 RESID 535 (V): CA 62.093 62.093 64.257 -2.164 RESID 535 (V): CB 30.918 30.918 31.857 -0.939 RESID 535 (V): H 6.624 6.624 7.136 -0.512 RESID 536 (G): N 116.145 116.145 105.322 10.823 RESID 536 (G): CA 45.994 45.994 45.131 0.863 RESID 536 (G): H 7.749 7.749 7.498 0.251 RESID 537 (T): N 116.707 116.707 111.974 4.733 RESID 537 (T): HA 4.262 4.262 4.479 -0.217 RESID 537 (T): CA 62.604 62.604 60.844 1.760 RESID 537 (T): CB 72.058 72.058 70.679 1.379 RESID 537 (T): H 7.962 7.962 7.678 0.284 RESID 538 (C): N 114.912 114.912 118.214 -3.302 RESID 538 (C): HA 4.308 4.308 4.823 -0.515 RESID 538 (C): CB 36.284 36.284 30.194 6.090 RESID 538 (C): H 8.598 8.598 8.448 0.150 RESID 539 (N): N 114.935 114.935 122.776 -7.841 RESID 539 (N): HA 4.121 4.121 4.894 -0.773 RESID 539 (N): CA 56.215 56.215 53.424 2.791 RESID 539 (N): CB 40.628 40.628 41.296 -0.668 RESID 539 (N): H 6.886 6.886 8.517 -1.631 RESID 540 (G): N 120.207 120.207 111.114 9.093 RESID 540 (G): CA 47.527 47.527 46.681 0.846 RESID 540 (G): H 9.345 9.345 8.855 0.490 RESID 541 (D): N 123.940 123.940 122.541 1.399 RESID 541 (D): HA 4.442 4.442 4.277 0.165 RESID 541 (D): CA 57.493 57.493 56.957 0.536 RESID 541 (D): CB 39.861 39.861 40.100 -0.239 RESID 541 (D): H 7.768 7.768 8.403 -0.635 RESID 542 (I): N 121.748 121.748 118.600 3.148 RESID 542 (I): HA 3.423 3.423 3.534 -0.111 RESID 542 (I): CA 64.903 64.903 65.335 -0.433 RESID 542 (I): CB 37.562 37.562 37.569 -0.007 RESID 542 (I): H 8.866 8.866 7.893 0.973 RESID 543 (T): N 117.103 117.103 115.139 1.964 RESID 543 (T): HA 3.535 3.535 4.041 -0.506 RESID 543 (T): CA 68.481 68.481 66.592 1.889 RESID 543 (T): CB 68.481 68.481 68.425 0.056 RESID 543 (T): H 8.047 8.047 7.655 0.392 RESID 544 (T): N 117.176 117.176 119.348 -2.172 RESID 544 (T): HA 3.749 3.749 4.030 -0.281 RESID 544 (T): CA 66.692 66.692 67.250 -0.558 RESID 544 (T): CB 68.736 68.736 68.284 0.452 RESID 544 (T): H 8.240 8.240 8.088 0.152 RESID 545 (S): N 117.103 117.103 117.661 -0.558 RESID 545 (S): HA 4.165 4.165 4.195 -0.030 RESID 545 (S): CA 62.348 62.348 62.560 -0.212 RESID 545 (S): CB 62.348 62.348 62.871 -0.523 RESID 545 (S): H 7.407 7.407 7.841 -0.434 RESID 546 (I): N 122.380 122.380 123.135 -0.755 RESID 546 (I): HA 3.463 3.463 3.778 -0.315 RESID 546 (I): CA 66.242 66.242 65.546 0.696 RESID 546 (I): CB 38.328 38.328 38.285 0.043 RESID 546 (I): H 7.830 7.830 7.821 0.009 RESID 547 (M): N 117.942 117.942 120.249 -2.307 RESID 547 (M): HA 4.498 4.498 4.185 0.313 RESID 547 (M): CA 56.982 56.982 59.145 -2.163 RESID 547 (M): CB 30.197 30.197 32.252 -2.055 RESID 547 (M): H 8.524 8.524 8.575 -0.051 RESID 548 (D): N 119.475 119.475 119.733 -0.258 RESID 548 (D): HA 4.497 4.497 4.261 0.236 RESID 548 (D): CA 57.493 57.493 57.538 -0.045 RESID 548 (D): CB 39.350 39.350 40.092 -0.742 RESID 548 (D): H 8.820 8.820 8.522 0.298 RESID 549 (N): N 116.905 116.905 118.161 -1.256 RESID 549 (N): HA 4.141 4.141 4.465 -0.324 RESID 549 (N): CA 57.493 57.493 55.837 1.656 RESID 549 (N): CB 41.139 41.139 38.182 2.957 RESID 549 (N): H 7.443 7.443 7.949 -0.506 RESID 550 (F): N 115.303 115.303 119.581 -4.278 RESID 550 (F): HA 4.384 4.384 4.336 0.048 RESID 550 (F): CA 60.815 60.815 61.034 -0.219 RESID 550 (F): CB 39.409 39.409 38.943 0.466 RESID 550 (F): H 7.283 7.283 7.507 -0.224 RESID 551 (L): N 117.577 117.577 117.142 0.435 RESID 551 (L): HA 4.313 4.313 4.159 0.154 RESID 551 (L): CA 56.471 56.471 57.313 -0.842 RESID 551 (L): CB 43.183 43.183 41.505 1.677 RESID 551 (L): H 8.274 8.274 7.793 0.481 RESID 552 (E): N 115.846 115.846 118.821 -2.975 RESID 552 (E): HA 3.942 3.942 4.157 -0.215 RESID 552 (E): CA 59.282 59.282 57.756 1.526 RESID 552 (E): CB 29.103 29.103 30.160 -1.057 RESID 552 (E): H 8.161 8.161 7.675 0.486 RESID 553 (R): N 116.743 116.743 120.447 -3.704 RESID 553 (R): HA 4.574 4.574 4.057 0.517 RESID 553 (R): CA 55.960 55.960 56.440 -0.480 RESID 553 (R): CB 30.662 30.662 29.710 0.952 RESID 553 (R): H 6.884 6.884 8.034 -1.150 RESID 554 (T): N 110.707 110.707 114.566 -3.859 RESID 554 (T): HA 4.389 4.389 4.370 0.019 RESID 554 (T): CA 61.070 61.070 61.054 0.016 RESID 554 (T): CB 71.292 71.292 69.962 1.330 RESID 554 (T): H 8.620 8.620 7.777 0.843 RESID 555 (A): N 122.620 122.620 125.132 -2.512 RESID 555 (A): HA 4.096 4.096 4.106 -0.010 RESID 555 (A): CA 55.354 55.354 54.143 1.211 RESID 555 (A): CB 18.127 18.127 18.222 -0.095 RESID 555 (A): H 8.682 8.682 8.790 -0.108 RESID 556 (I): N 114.464 114.464 119.855 -5.391 RESID 556 (I): HA 3.889 3.889 3.745 0.144 RESID 556 (I): CA 63.370 63.370 62.878 0.492 RESID 556 (I): CB 38.073 38.073 37.527 0.546 RESID 556 (I): H 7.702 7.702 8.020 -0.318 RESID 557 (E): N 121.301 121.301 119.748 1.553 RESID 557 (E): HA 4.256 4.256 4.059 0.197 RESID 557 (E): CA 58.771 58.771 58.352 0.419 RESID 557 (E): CB 31.316 31.316 29.045 2.271 RESID 557 (E): H 7.545 7.545 7.766 -0.221 RESID 558 (L): N 118.899 118.899 114.637 4.262 RESID 558 (L): HA 4.062 4.062 4.228 -0.166 RESID 558 (L): CA 58.004 58.004 55.768 2.236 RESID 558 (L): CB 42.417 42.417 41.322 1.095 RESID 558 (L): H 7.829 7.829 7.765 0.064 RESID 562 (W): HA 4.366 4.366 4.494 -0.128 RESID 562 (W): CA 59.793 59.793 60.986 -1.193 RESID 562 (W): CB 28.874 28.874 29.639 -0.765 RESID 563 (V): HA 3.659 3.659 3.198 0.461 RESID 563 (V): CA 65.926 65.926 65.003 0.923 RESID 563 (V): CB 31.429 31.429 31.855 -0.426 RESID 564 (R): HA 4.273 4.273 3.842 0.431 RESID 564 (R): CA 56.982 56.982 59.382 -2.400 RESID 564 (R): CB 30.151 30.151 29.697 0.454 RESID 566 (L): HA 4.057 4.057 3.760 0.297 RESID 566 (L): CA 57.749 57.749 56.520 1.229 RESID 566 (L): CB 41.139 41.139 40.791 0.348 RESID 567 (A): HA 4.004 4.004 4.017 -0.013 RESID 567 (A): CA 54.427 54.427 54.983 -0.555 RESID 567 (A): CB 19.419 19.419 18.093 1.326 RESID 569 (A): N 123.940 123.940 122.623 1.317 RESID 569 (A): HA 3.741 3.741 3.987 -0.246 RESID 569 (A): CB 17.725 17.725 18.360 -0.635 RESID 570 (L): N 117.193 117.193 118.222 -1.029 RESID 570 (L): HA 4.039 4.039 3.878 0.161 RESID 570 (L): CA 57.749 57.749 57.168 0.581 RESID 570 (L): CB 41.906 41.906 41.792 0.114 RESID 570 (L): H 7.636 7.636 7.973 -0.337 RESID 573 (L): N 123.340 123.340 121.365 1.975 RESID 573 (L): HA 4.150 4.150 3.829 0.321 RESID 573 (L): CA 57.757 57.757 57.935 -0.178 RESID 573 (L): CB 42.417 42.417 41.525 0.892 RESID 573 (L): H 8.510 8.510 8.184 0.326 RESID 574 (Y): N 114.647 114.647 113.364 1.283 RESID 574 (Y): H 7.510 7.510 7.345 0.165 RESID 575 (M): N 123.163 123.163 117.941 5.222 RESID 575 (M): HA 4.363 4.363 3.960 0.403 RESID 575 (M): CA 55.449 55.449 57.554 -2.105 RESID 575 (M): CB 29.385 29.385 31.708 -2.323 RESID 575 (M): H 7.209 7.209 7.761 -0.552 RESID 579 (E): N 123.708 123.708 120.987 2.721 RESID 579 (E): HA 4.402 4.402 3.942 0.460 RESID 579 (E): CA 57.749 57.749 59.367 -1.618 RESID 579 (E): CB 29.193 29.193 29.647 -0.454 RESID 579 (E): H 8.893 8.893 8.691 0.202 RESID 580 (Q): N 119.901 119.901 119.268 0.633 RESID 580 (Q): HA 4.231 4.231 3.959 0.272 RESID 580 (Q): CA 58.200 58.200 58.684 -0.484 RESID 580 (Q): CB 29.385 29.385 28.235 1.150 RESID 580 (Q): H 7.768 7.768 8.214 -0.446 RESID 581 (V): N 118.005 118.005 119.424 -1.419 RESID 581 (V): HA 3.786 3.786 3.296 0.490 RESID 581 (V): CA 61.326 61.326 66.411 -5.085 RESID 581 (V): CB 34.495 34.495 31.538 2.957 RESID 581 (V): H 8.874 8.874 7.497 1.377 RESID 582 (D): N 123.700 123.700 118.169 5.531 RESID 582 (D): HA 4.161 4.161 4.189 -0.028 RESID 582 (D): CA 58.260 58.260 57.714 0.546 RESID 582 (D): CB 39.355 39.355 40.793 -1.438 RESID 582 (D): H 7.604 7.604 7.789 -0.185 RESID 583 (D): N 119.292 119.292 118.225 1.067 RESID 583 (D): HA 4.546 4.546 4.427 0.119 RESID 583 (D): CA 54.938 54.938 56.702 -1.764 RESID 583 (D): CB 40.628 40.628 40.827 -0.199 RESID 583 (D): H 8.376 8.376 7.604 0.772 RESID 584 (V): N 121.900 121.900 119.973 1.927 RESID 584 (V): HA 3.727 3.727 3.620 0.107 RESID 584 (V): CA 65.159 65.159 66.326 -1.167 RESID 584 (V): CB 31.429 31.429 31.382 0.047 RESID 584 (V): H 7.732 7.732 7.405 0.327 RESID 585 (L): N 119.481 119.481 119.889 -0.408 RESID 585 (L): HA 3.879 3.879 3.861 0.018 RESID 585 (L): CA 57.493 57.493 58.668 -1.175 RESID 585 (L): CB 40.628 40.628 41.100 -0.472 RESID 585 (L): H 8.018 8.018 8.002 0.016 RESID 586 (E): N 118.081 118.081 118.190 -0.109 RESID 586 (E): HA 4.283 4.283 3.907 0.376 RESID 586 (E): CA 55.704 55.704 59.637 -3.933 RESID 586 (E): CB 29.129 29.129 29.401 -0.272 RESID 586 (E): H 7.729 7.729 7.986 -0.257 RESID 587 (T): HA 3.882 3.882 4.040 -0.158 RESID 587 (T): CA 66.400 66.400 66.244 0.156 RESID 587 (T): CB 68.288 68.288 68.857 -0.569 RESID 588 (I): HA 3.484 3.484 3.614 -0.130 RESID 588 (I): CA 64.025 64.025 65.445 -1.420 RESID 588 (I): CB 37.562 37.562 38.008 -0.446 RESID 589 (S): HA 4.403 4.403 4.240 0.163 RESID 589 (S): CA 58.477 58.477 60.089 -1.612 RESID 589 (S): CB 63.314 63.314 63.552 -0.238 RESID 590 (A): N 121.916 121.916 124.589 -2.673 RESID 590 (A): HA 4.329 4.329 4.249 0.080 RESID 590 (A): CA 51.871 51.871 53.754 -1.883 RESID 590 (A): CB 19.324 19.324 18.921 0.403 RESID 590 (A): H 7.097 7.097 7.255 -0.158 RESID 591 (I): N 119.802 119.802 115.469 4.333 RESID 591 (I): HA 4.175 4.175 4.175 -0.000 RESID 591 (I): CA 61.070 61.070 59.887 1.183 RESID 591 (I): CB 38.584 38.584 38.174 0.410 RESID 591 (I): H 7.990 7.990 7.383 0.607 RESID 593 (H): HA 4.874 4.874 5.003 -0.129 RESID 593 (H): CA 53.660 53.660 52.568 1.093 RESID 593 (H): CB 30.094 30.094 29.541 0.553 RESID 594 (P): HA 4.325 4.325 4.435 -0.110 RESID 594 (P): CA 63.355 63.355 64.150 -0.795 RESID 594 (P): CB 31.940 31.940 32.486 -0.546 RESID 595 (M): N 120.044 120.044 118.310 1.734 RESID 595 (M): H 8.232 8.232 8.154 0.078 RESID 596 (T): HA 3.558 3.558 3.909 -0.351 RESID 596 (T): CA 68.481 68.481 66.084 2.397 RESID 596 (T): CB 68.225 68.225 67.768 0.457 RESID 597 (S): HA 3.998 3.998 4.049 -0.051 RESID 597 (S): CA 61.070 61.070 61.433 -0.363 RESID 597 (S): CB 62.859 62.859 61.906 0.953 RESID 598 (A): HA 4.136 4.136 4.106 0.030 RESID 598 (A): CA 54.171 54.171 54.785 -0.614 RESID 598 (A): CB 18.141 18.141 18.390 -0.249 RESID 599 (I): HA 3.456 3.456 3.701 -0.245 RESID 599 (I): CA 66.181 66.181 64.607 1.574 RESID 599 (I): CB 37.802 37.802 37.858 -0.056 RESID 600 (E): HA 3.658 3.658 3.986 -0.328 RESID 600 (E): CA 60.048 60.048 60.160 -0.112 RESID 600 (E): CB 29.385 29.385 29.724 -0.339 RESID 601 (V): HA 3.735 3.735 3.802 -0.067 RESID 601 (V): CA 65.926 65.926 65.626 0.300 RESID 601 (V): CB 31.684 31.684 31.222 0.462 RESID 603 (V): HA 3.734 3.734 3.665 0.069 RESID 603 (V): CA 65.415 65.415 66.106 -0.691 RESID 603 (V): CB 31.684 31.684 31.142 0.542 RESID 604 (G): CA 47.272 47.272 46.528 0.744 RESID 606 (C): HA 4.827 4.827 4.276 0.551 RESID 606 (C): CA 54.938 54.938 59.804 -4.866 RESID 606 (C): CB 33.218 33.218 25.701 7.517 RESID 607 (A): HA 4.652 4.652 4.562 0.090 RESID 607 (A): CA 54.682 54.682 50.225 4.457 RESID 607 (A): CB 19.419 19.419 20.670 -1.251 N HA C CA CB H RESID 488 (A): ----- -0.181 ----- -0.151 0.872 ----- RESID 489 (A): ----- -0.178 ----- -0.253 0.193 ----- RESID 490 (I): ----- 0.445 ----- -2.822 1.529 ----- RESID 493 (L): ----- 0.427 ----- -1.790 1.353 ----- RESID 494 (G): ----- ----- ----- 1.326 ----- ----- RESID 496 (A): ----- 0.058 ----- 1.020 1.771 ----- RESID 497 (F): ----- 0.443 ----- 0.572 1.736 ----- RESID 498 (A): ----- -0.579 ----- 2.329 0.457 ----- RESID 500 (S): -0.098 -0.271 ----- 1.765 1.446 0.250 RESID 501 (K): -2.914 -0.282 ----- -0.269 ----- 0.105 RESID 502 (N): 0.039 -0.489 ----- 1.307 3.477 -2.082 RESID 503 (D): 6.338 -0.125 ----- -0.742 0.288 0.292 RESID 504 (E): 3.986 0.051 ----- -0.473 -0.213 -0.515 RESID 505 (V): 2.529 -0.555 ----- 0.465 -1.057 0.388 RESID 506 (L): 1.233 -0.178 ----- 0.957 -0.318 0.135 RESID 507 (G): -4.565 ----- ----- -0.454 ----- -0.240 RESID 508 (L): -2.616 -0.249 ----- -0.734 1.096 -0.126 RESID 509 (L): -7.775 0.392 ----- -3.446 0.821 -0.389 RESID 510 (L): 4.410 -0.074 ----- -0.646 0.361 1.452 RESID 511 (P): ----- 0.037 ----- -0.896 -0.072 ----- RESID 512 (I): 0.083 -0.284 ----- -0.097 -0.177 -0.766 RESID 513 (A): -1.262 -0.231 ----- 1.041 -1.255 -0.152 RESID 514 (A): -8.856 -0.307 ----- -0.036 1.015 0.169 RESID 515 (S): -1.284 -0.299 ----- 0.252 -0.412 -0.323 RESID 516 (T): 1.904 0.165 ----- -2.089 -1.143 -0.185 RESID 517 (D): -2.754 0.144 ----- -2.105 0.437 0.173 RESID 518 (L): 4.454 -0.158 ----- 0.648 -0.142 -0.245 RESID 519 (P): ----- 0.118 ----- 0.244 -0.014 ----- RESID 520 (I): 5.581 0.087 ----- 0.474 0.734 0.301 RESID 522 (T): 1.878 -0.338 ----- 0.259 -0.140 -0.757 RESID 523 (A): -0.241 0.092 ----- 0.677 0.237 -0.311 RESID 524 (A): -0.601 -0.251 ----- 0.217 0.506 1.718 RESID 526 (A): ----- -0.160 ----- 0.362 0.071 ----- RESID 527 (S): ----- -0.222 ----- -1.825 -0.288 ----- RESID 528 (L): ----- 0.071 ----- -1.324 -0.508 ----- RESID 529 (A): ----- 0.233 ----- -3.188 0.667 ----- RESID 530 (L): ----- -0.005 ----- -0.028 0.240 ----- RESID 531 (A): 1.307 -0.050 ----- 0.994 1.479 0.301 RESID 533 (V): ----- 0.374 ----- 1.819 0.181 ----- RESID 535 (V): 7.551 0.286 ----- -2.164 -0.939 -0.512 RESID 536 (G): 10.823 ----- ----- 0.863 ----- 0.251 RESID 537 (T): 4.733 -0.217 ----- 1.760 1.379 0.284 RESID 538 (C): -3.302 -0.515 ----- ----- 6.090 0.150 RESID 539 (N): -7.841 -0.773 ----- 2.791 -0.668 -1.631 RESID 540 (G): 9.093 ----- ----- 0.846 ----- 0.490 RESID 541 (D): 1.399 0.165 ----- 0.536 -0.239 -0.635 RESID 542 (I): 3.148 -0.111 ----- -0.433 -0.007 0.973 RESID 543 (T): 1.964 -0.506 ----- 1.889 0.056 0.392 RESID 544 (T): -2.172 -0.281 ----- -0.558 0.452 0.152 RESID 545 (S): -0.558 -0.030 ----- -0.212 -0.523 -0.434 RESID 546 (I): -0.755 -0.315 ----- 0.696 0.043 0.009 RESID 547 (M): -2.307 0.313 ----- -2.163 -2.055 -0.051 RESID 548 (D): -0.258 0.236 ----- -0.045 -0.742 0.298 RESID 549 (N): -1.256 -0.324 ----- 1.656 2.957 -0.506 RESID 550 (F): -4.278 0.048 ----- -0.219 0.466 -0.224 RESID 551 (L): 0.435 0.154 ----- -0.842 1.677 0.481 RESID 552 (E): -2.975 -0.215 ----- 1.526 -1.057 0.486 RESID 553 (R): -3.704 0.517 ----- -0.480 0.952 -1.150 RESID 554 (T): -3.859 0.019 ----- 0.016 1.330 0.843 RESID 555 (A): -2.512 -0.010 ----- 1.211 -0.095 -0.108 RESID 556 (I): -5.391 0.144 ----- 0.492 0.546 -0.318 RESID 557 (E): 1.553 0.197 ----- 0.419 2.271 -0.221 RESID 558 (L): 4.262 -0.166 ----- 2.236 1.095 0.064 RESID 562 (W): ----- -0.128 ----- -1.193 -0.765 ----- RESID 563 (V): ----- 0.461 ----- 0.923 -0.426 ----- RESID 564 (R): ----- 0.431 ----- -2.400 0.454 ----- RESID 566 (L): ----- 0.297 ----- 1.229 0.348 ----- RESID 567 (A): ----- -0.013 ----- -0.555 1.326 ----- RESID 569 (A): 1.317 -0.246 ----- ----- -0.635 ----- RESID 570 (L): -1.029 0.161 ----- 0.581 0.114 -0.337 RESID 573 (L): 1.975 0.321 ----- -0.178 0.892 0.326 RESID 574 (Y): 1.283 ----- ----- ----- ----- 0.165 RESID 575 (M): 5.222 0.403 ----- -2.105 -2.323 -0.552 RESID 579 (E): 2.721 0.460 ----- -1.618 -0.454 0.202 RESID 580 (Q): 0.633 0.272 ----- -0.484 1.150 -0.446 RESID 581 (V): -1.419 0.490 ----- -5.085 2.957 1.377 RESID 582 (D): 5.531 -0.028 ----- 0.546 -1.438 -0.185 RESID 583 (D): 1.067 0.119 ----- -1.764 -0.199 0.772 RESID 584 (V): 1.927 0.107 ----- -1.167 0.047 0.327 RESID 585 (L): -0.408 0.018 ----- -1.175 -0.472 0.016 RESID 586 (E): -0.109 0.376 ----- -3.933 -0.272 -0.257 RESID 587 (T): ----- -0.158 ----- 0.156 -0.569 ----- RESID 588 (I): ----- -0.130 ----- -1.420 -0.446 ----- RESID 589 (S): ----- 0.163 ----- -1.612 -0.238 ----- RESID 590 (A): -2.673 0.080 ----- -1.883 0.403 -0.158 RESID 591 (I): 4.333 -0.000 ----- 1.183 0.410 0.607 RESID 593 (H): ----- -0.129 ----- 1.093 0.553 ----- RESID 594 (P): ----- -0.110 ----- -0.795 -0.546 ----- RESID 595 (M): 1.734 ----- ----- ----- ----- 0.078 RESID 596 (T): ----- -0.351 ----- 2.397 0.457 ----- RESID 597 (S): ----- -0.051 ----- -0.363 0.953 ----- RESID 598 (A): ----- 0.030 ----- -0.614 -0.249 ----- RESID 599 (I): ----- -0.245 ----- 1.574 -0.056 ----- RESID 600 (E): ----- -0.328 ----- -0.112 -0.339 ----- RESID 601 (V): ----- -0.067 ----- 0.300 0.462 ----- RESID 603 (V): ----- 0.069 ----- -0.691 0.542 ----- RESID 604 (G): ----- ----- ----- 0.744 ----- ----- RESID 606 (C): ----- 0.551 ----- -4.866 7.517 ----- RESID 607 (A): ----- 0.090 ----- 4.457 -1.251 ----- DATA CS_STAT_INFO N RMS: 3.845 ppm Count: 63 Average Difference: -0.423 +/- 3.852 ppm DATA CS_STAT_INFO HA RMS: 0.276 ppm Count: 103 Average Difference: -0.004 +/- 0.277 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.587 ppm Count: 96 Average Difference: 0.173 +/- 1.585 ppm DATA CS_STAT_INFO CB RMS: 1.433 ppm Count: 92 Average Difference: -0.399 +/- 1.384 ppm DATA CS_STAT_INFO HN RMS: 0.621 ppm Count: 62 Average Difference: -0.003 +/- 0.626 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.288 0.263 RESID 484 (K): CA 55.960 55.960 56.390 -0.430 RESID 484 (K): CB 32.962 32.962 32.014 0.948 RESID 488 (A): HA 3.926 3.926 4.088 -0.162 RESID 488 (A): CA 54.682 54.682 54.693 -0.011 RESID 488 (A): CB 18.652 18.652 18.202 0.450 RESID 489 (A): HA 3.910 3.910 4.015 -0.105 RESID 489 (A): CA 54.563 54.563 55.141 -0.578 RESID 489 (A): CB 18.733 18.733 18.324 0.409 RESID 490 (I): HA 4.120 4.120 3.745 0.375 RESID 490 (I): CA 61.752 61.752 64.290 -2.538 RESID 490 (I): CB 38.584 38.584 36.659 1.925 RESID 493 (L): HA 4.293 4.293 4.017 0.276 RESID 493 (L): CA 55.121 55.121 57.476 -2.355 RESID 493 (L): CB 42.180 42.180 41.611 0.569 RESID 494 (G): CA 47.527 47.527 47.040 0.487 RESID 496 (A): HA 4.034 4.034 4.112 -0.078 RESID 496 (A): CA 55.704 55.704 54.467 1.237 RESID 496 (A): CB 19.830 19.830 18.891 0.939 RESID 497 (F): HA 4.621 4.621 4.129 0.492 RESID 497 (F): CA 57.493 57.493 58.103 -0.611 RESID 497 (F): CB 38.584 38.584 37.306 1.278 RESID 498 (A): HA 3.822 3.822 4.128 -0.306 RESID 498 (A): CA 54.735 54.735 53.469 1.266 RESID 498 (A): CB 18.397 18.397 17.691 0.706 RESID 500 (S): N 113.984 113.984 113.822 0.162 RESID 500 (S): HA 4.200 4.200 4.447 -0.247 RESID 500 (S): CA 60.559 60.559 59.032 1.527 RESID 500 (S): CB 65.159 65.159 64.587 0.572 RESID 500 (S): H 8.124 8.124 7.729 0.395 RESID 501 (K): N 118.485 118.485 120.038 -1.553 RESID 501 (K): HA 4.276 4.276 4.462 -0.186 RESID 501 (K): CA 55.960 55.960 56.075 -0.115 RESID 501 (K): H 8.419 8.419 8.526 -0.107 RESID 502 (N): N 115.874 115.874 116.140 -0.266 RESID 502 (N): HA 4.275 4.275 4.669 -0.394 RESID 502 (N): CA 55.449 55.449 54.163 1.286 RESID 502 (N): CB 39.861 39.861 36.865 2.996 RESID 502 (N): H 6.247 6.247 8.734 -2.487 RESID 503 (D): N 127.293 127.293 118.586 8.707 RESID 503 (D): HA 4.551 4.551 4.497 0.054 RESID 503 (D): CA 56.982 56.982 55.988 0.994 RESID 503 (D): CB 41.395 41.395 40.786 0.609 RESID 503 (D): H 8.734 8.734 8.428 0.305 RESID 504 (E): N 123.432 123.432 120.881 2.551 RESID 504 (E): HA 4.094 4.094 3.986 0.108 RESID 504 (E): CA 59.282 59.282 59.604 -0.322 RESID 504 (E): CB 28.618 28.618 29.833 -1.215 RESID 504 (E): H 8.208 8.208 8.401 -0.193 RESID 505 (V): N 121.171 121.171 119.121 2.050 RESID 505 (V): HA 3.284 3.284 3.639 -0.355 RESID 505 (V): CA 66.547 66.547 65.081 1.466 RESID 505 (V): CB 30.918 30.918 30.688 0.230 RESID 505 (V): H 8.343 8.343 8.279 0.064 RESID 506 (L): N 120.468 120.468 121.633 -1.165 RESID 506 (L): HA 3.956 3.956 3.966 -0.010 RESID 506 (L): CA 58.667 58.667 57.997 0.670 RESID 506 (L): CB 41.139 41.139 40.653 0.486 RESID 506 (L): H 7.677 7.677 8.189 -0.512 RESID 507 (G): N 102.846 102.846 106.044 -3.198 RESID 507 (G): CA 46.428 46.428 47.030 -0.602 RESID 507 (G): H 7.864 7.864 7.778 0.086 RESID 508 (L): N 119.101 119.101 121.021 -1.920 RESID 508 (L): HA 4.209 4.209 4.326 -0.117 RESID 508 (L): CA 56.471 56.471 56.788 -0.317 RESID 508 (L): CB 43.362 43.362 42.237 1.125 RESID 508 (L): H 7.368 7.368 7.253 0.115 RESID 509 (L): N 112.199 112.199 120.841 -8.642 RESID 509 (L): HA 4.387 4.387 3.920 0.467 RESID 509 (L): CA 55.073 55.073 57.900 -2.827 RESID 509 (L): CB 42.111 42.111 40.846 1.266 RESID 509 (L): H 8.043 8.043 8.245 -0.202 RESID 510 (L): N 124.597 124.597 120.400 4.197 RESID 510 (L): HA 3.986 3.986 4.027 -0.041 RESID 510 (L): CA 59.537 59.537 60.257 -0.720 RESID 510 (L): CB 38.809 38.809 38.478 0.331 RESID 510 (L): H 9.023 9.023 7.971 1.052 RESID 511 (P): HA 4.188 4.188 4.103 0.085 RESID 511 (P): CA 65.159 65.159 65.998 -0.839 RESID 511 (P): CB 31.173 31.173 31.087 0.086 RESID 512 (I): N 116.144 116.144 115.237 0.907 RESID 512 (I): HA 3.555 3.555 3.866 -0.311 RESID 512 (I): CA 63.626 63.626 63.389 0.236 RESID 512 (I): CB 37.562 37.562 37.782 -0.220 RESID 512 (I): H 6.740 6.740 7.319 -0.579 RESID 513 (A): N 120.058 120.058 121.371 -1.313 RESID 513 (A): HA 4.001 4.001 4.265 -0.264 RESID 513 (A): CA 54.684 54.684 53.275 1.409 RESID 513 (A): CB 17.961 17.961 18.897 -0.936 RESID 513 (A): H 7.742 7.742 8.016 -0.274 RESID 514 (A): N 112.305 112.305 120.509 -8.204 RESID 514 (A): HA 4.043 4.043 4.393 -0.350 RESID 514 (A): CA 51.908 51.908 51.184 0.724 RESID 514 (A): CB 19.430 19.430 18.634 0.796 RESID 514 (A): H 7.900 7.900 7.642 0.258 RESID 515 (S): N 113.093 113.093 112.563 0.530 RESID 515 (S): HA 4.372 4.372 4.098 0.274 RESID 515 (S): CA 57.781 57.781 58.670 -0.889 RESID 515 (S): CB 63.115 63.115 62.378 0.737 RESID 515 (S): H 7.103 7.103 7.739 -0.636 RESID 516 (T): N 115.846 115.846 113.770 2.076 RESID 516 (T): HA 4.187 4.187 4.171 0.016 RESID 516 (T): CA 62.093 62.093 64.299 -2.206 RESID 516 (T): CB 67.714 67.714 69.423 -1.709 RESID 516 (T): H 8.161 8.161 8.139 0.022 RESID 517 (D): N 118.302 118.302 117.799 0.503 RESID 517 (D): HA 4.574 4.574 4.687 -0.113 RESID 517 (D): CA 54.171 54.171 54.066 0.105 RESID 517 (D): CB 41.139 41.139 41.219 -0.080 RESID 517 (D): H 8.295 8.295 8.428 -0.133 RESID 518 (L): N 121.136 121.136 120.234 0.902 RESID 518 (L): HA 4.531 4.531 4.845 -0.314 RESID 518 (L): CA 53.050 53.050 51.567 1.483 RESID 518 (L): CB 40.884 40.884 42.182 -1.298 RESID 518 (L): H 7.150 7.150 7.552 -0.402 RESID 519 (P): HA 4.385 4.385 4.478 -0.093 RESID 519 (P): CA 63.115 63.115 62.053 1.062 RESID 519 (P): CB 32.195 32.195 32.352 -0.157 RESID 520 (I): N 121.919 121.919 117.236 4.683 RESID 520 (I): HA 3.760 3.760 3.628 0.132 RESID 520 (I): CA 63.881 63.881 63.796 0.085 RESID 520 (I): CB 37.817 37.817 37.168 0.649 RESID 520 (I): H 8.655 8.655 8.451 0.204 RESID 522 (T): N 114.698 114.698 116.096 -1.398 RESID 522 (T): HA 3.647 3.647 3.946 -0.299 RESID 522 (T): CA 65.670 65.670 65.712 -0.042 RESID 522 (T): CB 68.481 68.481 68.405 0.076 RESID 522 (T): H 6.636 6.636 8.077 -1.441 RESID 523 (A): N 122.860 122.860 121.991 0.869 RESID 523 (A): HA 3.940 3.940 4.125 -0.185 RESID 523 (A): CA 55.415 55.415 54.350 1.065 RESID 523 (A): CB 18.392 18.392 18.256 0.136 RESID 523 (A): H 7.251 7.251 7.547 -0.296 RESID 524 (A): N 121.541 121.541 122.468 -0.927 RESID 524 (A): HA 3.933 3.933 4.034 -0.101 RESID 524 (A): CA 55.193 55.193 54.932 0.261 RESID 524 (A): CB 18.652 18.652 18.683 -0.031 RESID 524 (A): H 9.218 9.218 7.997 1.221 RESID 526 (A): HA 3.886 3.886 4.137 -0.251 RESID 526 (A): CA 55.544 55.544 54.853 0.691 RESID 526 (A): CB 18.113 18.113 17.944 0.170 RESID 527 (S): HA 3.932 3.932 4.217 -0.285 RESID 527 (S): CA 60.304 60.304 61.377 -1.073 RESID 527 (S): CB 62.859 62.859 63.234 -0.375 RESID 528 (L): HA 4.030 4.030 3.848 0.182 RESID 528 (L): CA 57.252 57.252 58.194 -0.942 RESID 528 (L): CB 41.555 41.555 41.933 -0.378 RESID 529 (A): HA 4.312 4.312 3.993 0.319 RESID 529 (A): CA 52.127 52.127 54.988 -2.861 RESID 529 (A): CB 18.908 18.908 18.160 0.748 RESID 530 (L): HA 3.931 3.931 4.063 -0.132 RESID 530 (L): CA 57.493 57.493 57.591 -0.098 RESID 530 (L): CB 42.161 42.161 41.892 0.269 RESID 531 (A): N 121.603 121.603 120.880 0.723 RESID 531 (A): HA 3.874 3.874 3.919 -0.045 RESID 531 (A): CA 55.704 55.704 55.227 0.477 RESID 531 (A): CB 19.842 19.842 18.313 1.529 RESID 531 (A): H 8.675 8.675 7.727 0.948 RESID 533 (V): HA 4.073 4.073 3.948 0.125 RESID 533 (V): CA 66.437 66.437 65.603 0.834 RESID 533 (V): CB 31.684 31.684 32.276 -0.592 RESID 535 (V): N 125.207 125.207 119.333 5.874 RESID 535 (V): HA 4.047 4.047 3.815 0.232 RESID 535 (V): CA 62.093 62.093 64.472 -2.378 RESID 535 (V): CB 30.918 30.918 31.939 -1.021 RESID 535 (V): H 6.624 6.624 7.648 -1.024 RESID 536 (G): N 116.145 116.145 107.345 8.800 RESID 536 (G): CA 45.994 45.994 45.587 0.407 RESID 536 (G): H 7.749 7.749 7.829 -0.080 RESID 537 (T): N 116.707 116.707 113.625 3.082 RESID 537 (T): HA 4.262 4.262 4.487 -0.225 RESID 537 (T): CA 62.604 62.604 60.997 1.607 RESID 537 (T): CB 72.058 72.058 70.341 1.717 RESID 537 (T): H 7.962 7.962 7.461 0.501 RESID 538 (C): N 114.912 114.912 117.958 -3.046 RESID 538 (C): HA 4.308 4.308 4.811 -0.503 RESID 538 (C): CB 36.284 36.284 30.164 6.120 RESID 538 (C): H 8.598 8.598 8.369 0.229 RESID 539 (N): N 114.935 114.935 120.314 -5.379 RESID 539 (N): HA 4.121 4.121 4.829 -0.708 RESID 539 (N): CA 56.215 56.215 53.682 2.533 RESID 539 (N): CB 40.628 40.628 41.259 -0.631 RESID 539 (N): H 6.886 6.886 8.521 -1.635 RESID 540 (G): N 120.207 120.207 110.546 9.661 RESID 540 (G): CA 47.527 47.527 46.069 1.458 RESID 540 (G): H 9.345 9.345 8.712 0.633 RESID 541 (D): N 123.940 123.940 122.275 1.665 RESID 541 (D): HA 4.442 4.442 4.390 0.052 RESID 541 (D): CA 57.493 57.493 56.738 0.755 RESID 541 (D): CB 39.861 39.861 40.550 -0.689 RESID 541 (D): H 7.768 7.768 8.678 -0.910 RESID 542 (I): N 121.748 121.748 117.084 4.664 RESID 542 (I): HA 3.423 3.423 3.693 -0.270 RESID 542 (I): CA 64.903 64.903 64.227 0.676 RESID 542 (I): CB 37.562 37.562 37.694 -0.132 RESID 542 (I): H 8.866 8.866 7.452 1.414 RESID 543 (T): N 117.103 117.103 114.694 2.409 RESID 543 (T): HA 3.535 3.535 4.219 -0.684 RESID 543 (T): CA 68.481 68.481 66.759 1.722 RESID 543 (T): CB 68.481 68.481 68.903 -0.422 RESID 543 (T): H 8.047 8.047 8.599 -0.552 RESID 544 (T): N 117.176 117.176 117.035 0.141 RESID 544 (T): HA 3.749 3.749 4.020 -0.271 RESID 544 (T): CA 66.692 66.692 66.600 0.092 RESID 544 (T): CB 68.736 68.736 68.058 0.678 RESID 544 (T): H 8.240 8.240 7.740 0.500 RESID 545 (S): N 117.103 117.103 118.202 -1.099 RESID 545 (S): HA 4.165 4.165 4.227 -0.062 RESID 545 (S): CA 62.348 62.348 61.296 1.052 RESID 545 (S): CB 62.348 62.348 62.648 -0.300 RESID 545 (S): H 7.407 7.407 7.664 -0.257 RESID 546 (I): N 122.380 122.380 122.871 -0.491 RESID 546 (I): HA 3.463 3.463 3.874 -0.411 RESID 546 (I): CA 66.242 66.242 65.200 1.042 RESID 546 (I): CB 38.328 38.328 38.025 0.303 RESID 546 (I): H 7.830 7.830 7.543 0.287 RESID 547 (M): N 117.942 117.942 118.639 -0.697 RESID 547 (M): HA 4.498 4.498 4.338 0.160 RESID 547 (M): CA 56.982 56.982 59.125 -2.143 RESID 547 (M): CB 30.197 30.197 32.381 -2.184 RESID 547 (M): H 8.524 8.524 8.400 0.124 RESID 548 (D): N 119.475 119.475 119.750 -0.275 RESID 548 (D): HA 4.497 4.497 4.382 0.115 RESID 548 (D): CA 57.493 57.493 57.483 0.010 RESID 548 (D): CB 39.350 39.350 40.809 -1.459 RESID 548 (D): H 8.820 8.820 8.102 0.718 RESID 549 (N): N 116.905 116.905 118.701 -1.796 RESID 549 (N): HA 4.141 4.141 4.569 -0.428 RESID 549 (N): CA 57.493 57.493 56.296 1.197 RESID 549 (N): CB 41.139 41.139 38.319 2.820 RESID 549 (N): H 7.443 7.443 7.648 -0.205 RESID 550 (F): N 115.303 115.303 119.141 -3.838 RESID 550 (F): HA 4.384 4.384 4.169 0.215 RESID 550 (F): CA 60.815 60.815 61.933 -1.118 RESID 550 (F): CB 39.409 39.409 38.878 0.531 RESID 550 (F): H 7.283 7.283 7.756 -0.473 RESID 551 (L): N 117.577 117.577 116.053 1.524 RESID 551 (L): HA 4.313 4.313 4.249 0.064 RESID 551 (L): CA 56.471 56.471 56.269 0.202 RESID 551 (L): CB 43.183 43.183 42.267 0.916 RESID 551 (L): H 8.274 8.274 7.471 0.803 RESID 552 (E): N 115.846 115.846 118.041 -2.195 RESID 552 (E): HA 3.942 3.942 4.163 -0.221 RESID 552 (E): CA 59.282 59.282 57.882 1.400 RESID 552 (E): CB 29.103 29.103 30.085 -0.983 RESID 552 (E): H 8.161 8.161 7.497 0.664 RESID 553 (R): N 116.743 116.743 117.884 -1.141 RESID 553 (R): HA 4.574 4.574 4.239 0.335 RESID 553 (R): CA 55.960 55.960 56.959 -0.999 RESID 553 (R): CB 30.662 30.662 28.251 2.411 RESID 553 (R): H 6.884 6.884 8.307 -1.423 RESID 554 (T): N 110.707 110.707 112.262 -1.555 RESID 554 (T): HA 4.389 4.389 4.564 -0.175 RESID 554 (T): CA 61.070 61.070 60.278 0.792 RESID 554 (T): CB 71.292 71.292 70.817 0.475 RESID 554 (T): H 8.620 8.620 7.827 0.793 RESID 555 (A): N 122.620 122.620 126.844 -4.224 RESID 555 (A): HA 4.096 4.096 4.108 -0.012 RESID 555 (A): CA 55.354 55.354 53.961 1.393 RESID 555 (A): CB 18.127 18.127 18.274 -0.147 RESID 555 (A): H 8.682 8.682 8.897 -0.215 RESID 556 (I): N 114.464 114.464 119.821 -5.357 RESID 556 (I): HA 3.889 3.889 3.741 0.148 RESID 556 (I): CA 63.370 63.370 63.377 -0.007 RESID 556 (I): CB 38.073 38.073 37.968 0.105 RESID 556 (I): H 7.702 7.702 7.899 -0.197 RESID 557 (E): N 121.301 121.301 119.301 2.000 RESID 557 (E): HA 4.256 4.256 3.995 0.261 RESID 557 (E): CA 58.771 58.771 58.292 0.479 RESID 557 (E): CB 31.316 31.316 29.287 2.029 RESID 557 (E): H 7.545 7.545 8.202 -0.657 RESID 558 (L): N 118.899 118.899 119.456 -0.557 RESID 558 (L): HA 4.062 4.062 4.081 -0.019 RESID 558 (L): CA 58.004 58.004 57.326 0.678 RESID 558 (L): CB 42.417 42.417 41.285 1.131 RESID 558 (L): H 7.829 7.829 7.518 0.311 RESID 562 (W): HA 4.366 4.366 4.445 -0.079 RESID 562 (W): CA 59.793 59.793 59.629 0.164 RESID 562 (W): CB 28.874 28.874 28.010 0.864 RESID 563 (V): HA 3.659 3.659 2.790 0.869 RESID 563 (V): CA 65.926 65.926 65.546 0.380 RESID 563 (V): CB 31.429 31.429 31.886 -0.457 RESID 564 (R): HA 4.273 4.273 3.907 0.366 RESID 564 (R): CA 56.982 56.982 59.064 -2.082 RESID 564 (R): CB 30.151 30.151 29.589 0.562 RESID 566 (L): HA 4.057 4.057 4.050 0.007 RESID 566 (L): CA 57.749 57.749 56.768 0.981 RESID 566 (L): CB 41.139 41.139 41.088 0.051 RESID 567 (A): HA 4.004 4.004 4.253 -0.249 RESID 567 (A): CA 54.427 54.427 55.032 -0.605 RESID 567 (A): CB 19.419 19.419 18.590 0.829 RESID 569 (A): N 123.940 123.940 122.369 1.571 RESID 569 (A): HA 3.741 3.741 4.173 -0.432 RESID 569 (A): CB 17.725 17.725 18.600 -0.875 RESID 570 (L): N 117.193 117.193 118.496 -1.303 RESID 570 (L): HA 4.039 4.039 4.326 -0.287 RESID 570 (L): CA 57.749 57.749 56.842 0.907 RESID 570 (L): CB 41.906 41.906 42.093 -0.187 RESID 570 (L): H 7.636 7.636 7.682 -0.046 RESID 573 (L): N 123.340 123.340 122.555 0.785 RESID 573 (L): HA 4.150 4.150 4.255 -0.105 RESID 573 (L): CA 57.757 57.757 57.226 0.531 RESID 573 (L): CB 42.417 42.417 42.590 -0.173 RESID 573 (L): H 8.510 8.510 7.796 0.714 RESID 574 (Y): N 114.647 114.647 116.344 -1.697 RESID 574 (Y): H 7.510 7.510 7.822 -0.312 RESID 575 (M): N 123.163 123.163 121.267 1.896 RESID 575 (M): HA 4.363 4.363 4.496 -0.133 RESID 575 (M): CA 55.449 55.449 55.987 -0.538 RESID 575 (M): CB 29.385 29.385 31.904 -2.519 RESID 575 (M): H 7.209 7.209 7.449 -0.240 RESID 579 (E): N 123.708 123.708 121.615 2.093 RESID 579 (E): HA 4.402 4.402 4.197 0.205 RESID 579 (E): CA 57.749 57.749 59.136 -1.387 RESID 579 (E): CB 29.193 29.193 29.494 -0.301 RESID 579 (E): H 8.893 8.893 8.341 0.552 RESID 580 (Q): N 119.901 119.901 119.455 0.446 RESID 580 (Q): HA 4.231 4.231 4.194 0.037 RESID 580 (Q): CA 58.200 58.200 59.021 -0.821 RESID 580 (Q): CB 29.385 29.385 28.465 0.920 RESID 580 (Q): H 7.768 7.768 8.481 -0.713 RESID 581 (V): N 118.005 118.005 119.803 -1.798 RESID 581 (V): HA 3.786 3.786 3.684 0.102 RESID 581 (V): CA 61.326 61.326 66.243 -4.917 RESID 581 (V): CB 34.495 34.495 31.002 3.493 RESID 581 (V): H 8.874 8.874 8.093 0.781 RESID 582 (D): N 123.700 123.700 119.874 3.826 RESID 582 (D): HA 4.161 4.161 4.218 -0.057 RESID 582 (D): CA 58.260 58.260 57.854 0.406 RESID 582 (D): CB 39.355 39.355 40.192 -0.837 RESID 582 (D): H 7.604 7.604 7.841 -0.237 RESID 583 (D): N 119.292 119.292 119.209 0.083 RESID 583 (D): HA 4.546 4.546 4.452 0.094 RESID 583 (D): CA 54.938 54.938 56.708 -1.770 RESID 583 (D): CB 40.628 40.628 40.925 -0.297 RESID 583 (D): H 8.376 8.376 7.616 0.760 RESID 584 (V): N 121.900 121.900 119.667 2.233 RESID 584 (V): HA 3.727 3.727 3.575 0.152 RESID 584 (V): CA 65.159 65.159 66.122 -0.963 RESID 584 (V): CB 31.429 31.429 31.395 0.035 RESID 584 (V): H 7.732 7.732 7.628 0.104 RESID 585 (L): N 119.481 119.481 118.921 0.560 RESID 585 (L): HA 3.879 3.879 3.787 0.092 RESID 585 (L): CA 57.493 57.493 58.045 -0.552 RESID 585 (L): CB 40.628 40.628 40.841 -0.213 RESID 585 (L): H 8.018 8.018 8.069 -0.051 RESID 586 (E): N 118.081 118.081 118.412 -0.331 RESID 586 (E): HA 4.283 4.283 3.885 0.398 RESID 586 (E): CA 55.704 55.704 59.611 -3.907 RESID 586 (E): CB 29.129 29.129 29.480 -0.351 RESID 586 (E): H 7.729 7.729 8.158 -0.429 RESID 587 (T): HA 3.882 3.882 4.106 -0.224 RESID 587 (T): CA 66.400 66.400 66.423 -0.023 RESID 587 (T): CB 68.288 68.288 68.991 -0.703 RESID 588 (I): HA 3.484 3.484 3.660 -0.176 RESID 588 (I): CA 64.025 64.025 65.012 -0.987 RESID 588 (I): CB 37.562 37.562 37.492 0.070 RESID 589 (S): HA 4.403 4.403 4.133 0.270 RESID 589 (S): CA 58.477 58.477 60.959 -2.482 RESID 589 (S): CB 63.314 63.314 63.736 -0.422 RESID 590 (A): N 121.916 121.916 124.487 -2.571 RESID 590 (A): HA 4.329 4.329 4.123 0.206 RESID 590 (A): CA 51.871 51.871 53.919 -2.048 RESID 590 (A): CB 19.324 19.324 19.027 0.297 RESID 590 (A): H 7.097 7.097 7.314 -0.217 RESID 591 (I): N 119.802 119.802 118.485 1.317 RESID 591 (I): HA 4.175 4.175 4.033 0.142 RESID 591 (I): CA 61.070 61.070 59.652 1.418 RESID 591 (I): CB 38.584 38.584 37.650 0.934 RESID 591 (I): H 7.990 7.990 7.739 0.251 RESID 593 (H): HA 4.874 4.874 5.189 -0.315 RESID 593 (H): CA 53.660 53.660 52.413 1.247 RESID 593 (H): CB 30.094 30.094 29.295 0.799 RESID 594 (P): HA 4.325 4.325 4.190 0.135 RESID 594 (P): CA 63.355 63.355 63.746 -0.391 RESID 594 (P): CB 31.940 31.940 32.149 -0.209 RESID 595 (M): N 120.044 120.044 116.727 3.317 RESID 595 (M): H 8.232 8.232 8.270 -0.038 RESID 596 (T): HA 3.558 3.558 3.956 -0.398 RESID 596 (T): CA 68.481 68.481 65.530 2.951 RESID 596 (T): CB 68.225 68.225 68.463 -0.238 RESID 597 (S): HA 3.998 3.998 4.104 -0.106 RESID 597 (S): CA 61.070 61.070 61.887 -0.817 RESID 597 (S): CB 62.859 62.859 62.965 -0.106 RESID 598 (A): HA 4.136 4.136 4.023 0.113 RESID 598 (A): CA 54.171 54.171 55.126 -0.955 RESID 598 (A): CB 18.141 18.141 17.988 0.154 RESID 599 (I): HA 3.456 3.456 3.585 -0.129 RESID 599 (I): CA 66.181 66.181 64.766 1.415 RESID 599 (I): CB 37.802 37.802 37.719 0.083 RESID 600 (E): HA 3.658 3.658 3.869 -0.211 RESID 600 (E): CA 60.048 60.048 59.888 0.160 RESID 600 (E): CB 29.385 29.385 29.551 -0.166 RESID 601 (V): HA 3.735 3.735 3.778 -0.043 RESID 601 (V): CA 65.926 65.926 65.749 0.177 RESID 601 (V): CB 31.684 31.684 31.628 0.056 RESID 603 (V): HA 3.734 3.734 3.724 0.010 RESID 603 (V): CA 65.415 65.415 65.969 -0.554 RESID 603 (V): CB 31.684 31.684 30.751 0.933 RESID 604 (G): CA 47.272 47.272 47.225 0.047 RESID 606 (C): HA 4.827 4.827 4.415 0.412 RESID 606 (C): CA 54.938 54.938 57.995 -3.057 RESID 606 (C): CB 33.218 33.218 26.965 6.253 RESID 607 (A): HA 4.652 4.652 4.347 0.305 RESID 607 (A): CA 54.682 54.682 51.952 2.730 RESID 607 (A): CB 19.419 19.419 19.804 -0.385 N HA C CA CB H RESID 488 (A): ----- -0.162 ----- -0.011 0.450 ----- RESID 489 (A): ----- -0.105 ----- -0.578 0.409 ----- RESID 490 (I): ----- 0.375 ----- -2.538 1.925 ----- RESID 493 (L): ----- 0.276 ----- -2.355 0.569 ----- RESID 494 (G): ----- ----- ----- 0.487 ----- ----- RESID 496 (A): ----- -0.078 ----- 1.237 0.939 ----- RESID 497 (F): ----- 0.492 ----- -0.611 1.278 ----- RESID 498 (A): ----- -0.306 ----- 1.266 0.706 ----- RESID 500 (S): 0.162 -0.247 ----- 1.527 0.572 0.395 RESID 501 (K): -1.553 -0.186 ----- -0.115 ----- -0.107 RESID 502 (N): -0.266 -0.394 ----- 1.286 2.996 -2.487 RESID 503 (D): 8.707 0.054 ----- 0.994 0.609 0.305 RESID 504 (E): 2.551 0.108 ----- -0.322 -1.215 -0.193 RESID 505 (V): 2.050 -0.355 ----- 1.466 0.230 0.064 RESID 506 (L): -1.165 -0.010 ----- 0.670 0.486 -0.512 RESID 507 (G): -3.198 ----- ----- -0.602 ----- 0.086 RESID 508 (L): -1.920 -0.117 ----- -0.317 1.125 0.115 RESID 509 (L): -8.642 0.467 ----- -2.827 1.266 -0.202 RESID 510 (L): 4.197 -0.041 ----- -0.720 0.331 1.052 RESID 511 (P): ----- 0.085 ----- -0.839 0.086 ----- RESID 512 (I): 0.907 -0.311 ----- 0.236 -0.220 -0.579 RESID 513 (A): -1.313 -0.264 ----- 1.409 -0.936 -0.274 RESID 514 (A): -8.204 -0.350 ----- 0.724 0.796 0.258 RESID 515 (S): 0.530 0.274 ----- -0.889 0.737 -0.636 RESID 516 (T): 2.076 0.016 ----- -2.206 -1.709 0.022 RESID 517 (D): 0.503 -0.113 ----- 0.105 -0.080 -0.133 RESID 518 (L): 0.902 -0.314 ----- 1.483 -1.298 -0.402 RESID 519 (P): ----- -0.093 ----- 1.062 -0.157 ----- RESID 520 (I): 4.683 0.132 ----- 0.085 0.649 0.204 RESID 522 (T): -1.398 -0.299 ----- -0.042 0.076 -1.441 RESID 523 (A): 0.869 -0.185 ----- 1.065 0.136 -0.296 RESID 524 (A): -0.927 -0.101 ----- 0.261 -0.031 1.221 RESID 526 (A): ----- -0.251 ----- 0.691 0.170 ----- RESID 527 (S): ----- -0.285 ----- -1.073 -0.375 ----- RESID 528 (L): ----- 0.182 ----- -0.942 -0.378 ----- RESID 529 (A): ----- 0.319 ----- -2.861 0.748 ----- RESID 530 (L): ----- -0.132 ----- -0.098 0.269 ----- RESID 531 (A): 0.723 -0.045 ----- 0.477 1.529 0.948 RESID 533 (V): ----- 0.125 ----- 0.834 -0.592 ----- RESID 535 (V): 5.874 0.232 ----- -2.378 -1.021 -1.024 RESID 536 (G): 8.800 ----- ----- 0.407 ----- -0.080 RESID 537 (T): 3.082 -0.225 ----- 1.607 1.717 0.501 RESID 538 (C): -3.046 -0.503 ----- ----- 6.120 0.229 RESID 539 (N): -5.379 -0.708 ----- 2.533 -0.631 -1.635 RESID 540 (G): 9.661 ----- ----- 1.458 ----- 0.633 RESID 541 (D): 1.665 0.052 ----- 0.755 -0.689 -0.910 RESID 542 (I): 4.664 -0.270 ----- 0.676 -0.132 1.414 RESID 543 (T): 2.409 -0.684 ----- 1.722 -0.422 -0.552 RESID 544 (T): 0.141 -0.271 ----- 0.092 0.678 0.500 RESID 545 (S): -1.099 -0.062 ----- 1.052 -0.300 -0.257 RESID 546 (I): -0.491 -0.411 ----- 1.042 0.303 0.287 RESID 547 (M): -0.697 0.160 ----- -2.143 -2.184 0.124 RESID 548 (D): -0.275 0.115 ----- 0.010 -1.459 0.718 RESID 549 (N): -1.796 -0.428 ----- 1.197 2.820 -0.205 RESID 550 (F): -3.838 0.215 ----- -1.118 0.531 -0.473 RESID 551 (L): 1.524 0.064 ----- 0.202 0.916 0.803 RESID 552 (E): -2.195 -0.221 ----- 1.400 -0.983 0.664 RESID 553 (R): -1.141 0.335 ----- -0.999 2.411 -1.423 RESID 554 (T): -1.555 -0.175 ----- 0.792 0.475 0.793 RESID 555 (A): -4.224 -0.012 ----- 1.393 -0.147 -0.215 RESID 556 (I): -5.357 0.148 ----- -0.007 0.105 -0.197 RESID 557 (E): 2.000 0.261 ----- 0.479 2.029 -0.657 RESID 558 (L): -0.557 -0.019 ----- 0.678 1.131 0.311 RESID 562 (W): ----- -0.079 ----- 0.164 0.864 ----- RESID 563 (V): ----- 0.869 ----- 0.380 -0.457 ----- RESID 564 (R): ----- 0.366 ----- -2.082 0.562 ----- RESID 566 (L): ----- 0.007 ----- 0.981 0.051 ----- RESID 567 (A): ----- -0.249 ----- -0.605 0.829 ----- RESID 569 (A): 1.571 -0.432 ----- ----- -0.875 ----- RESID 570 (L): -1.303 -0.287 ----- 0.907 -0.187 -0.046 RESID 573 (L): 0.785 -0.105 ----- 0.531 -0.173 0.714 RESID 574 (Y): -1.697 ----- ----- ----- ----- -0.312 RESID 575 (M): 1.896 -0.133 ----- -0.538 -2.519 -0.240 RESID 579 (E): 2.093 0.205 ----- -1.387 -0.301 0.552 RESID 580 (Q): 0.446 0.037 ----- -0.821 0.920 -0.713 RESID 581 (V): -1.798 0.102 ----- -4.917 3.493 0.781 RESID 582 (D): 3.826 -0.057 ----- 0.406 -0.837 -0.237 RESID 583 (D): 0.083 0.094 ----- -1.770 -0.297 0.760 RESID 584 (V): 2.233 0.152 ----- -0.963 0.035 0.104 RESID 585 (L): 0.560 0.092 ----- -0.552 -0.213 -0.051 RESID 586 (E): -0.331 0.398 ----- -3.907 -0.351 -0.429 RESID 587 (T): ----- -0.224 ----- -0.023 -0.703 ----- RESID 588 (I): ----- -0.176 ----- -0.987 0.070 ----- RESID 589 (S): ----- 0.270 ----- -2.482 -0.422 ----- RESID 590 (A): -2.571 0.206 ----- -2.048 0.297 -0.217 RESID 591 (I): 1.317 0.142 ----- 1.418 0.934 0.251 RESID 593 (H): ----- -0.315 ----- 1.247 0.799 ----- RESID 594 (P): ----- 0.135 ----- -0.391 -0.209 ----- RESID 595 (M): 3.317 ----- ----- ----- ----- -0.038 RESID 596 (T): ----- -0.398 ----- 2.951 -0.238 ----- RESID 597 (S): ----- -0.106 ----- -0.817 -0.106 ----- RESID 598 (A): ----- 0.113 ----- -0.955 0.154 ----- RESID 599 (I): ----- -0.129 ----- 1.415 0.083 ----- RESID 600 (E): ----- -0.211 ----- 0.160 -0.166 ----- RESID 601 (V): ----- -0.043 ----- 0.177 0.056 ----- RESID 603 (V): ----- 0.010 ----- -0.554 0.933 ----- RESID 604 (G): ----- ----- ----- 0.047 ----- ----- RESID 606 (C): ----- 0.412 ----- -3.057 6.253 ----- RESID 607 (A): ----- 0.305 ----- 2.730 -0.385 ----- DATA CS_STAT_INFO N RMS: 3.384 ppm Count: 63 Average Difference: -0.300 +/- 3.398 ppm DATA CS_STAT_INFO HA RMS: 0.273 ppm Count: 103 Average Difference: 0.011 +/- 0.274 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.418 ppm Count: 96 Average Difference: 0.078 +/- 1.423 ppm DATA CS_STAT_INFO CB RMS: 1.363 ppm Count: 92 Average Difference: -0.350 +/- 1.324 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 62 Average Difference: 0.038 +/- 0.697 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.228 0.323 RESID 484 (K): CA 55.960 55.960 56.332 -0.372 RESID 484 (K): CB 32.962 32.962 33.000 -0.038 RESID 488 (A): HA 3.926 3.926 4.023 -0.097 RESID 488 (A): CA 54.682 54.682 54.757 -0.075 RESID 488 (A): CB 18.652 18.652 17.996 0.656 RESID 489 (A): HA 3.910 3.910 3.983 -0.073 RESID 489 (A): CA 54.563 54.563 55.124 -0.561 RESID 489 (A): CB 18.733 18.733 18.255 0.478 RESID 490 (I): HA 4.120 4.120 3.613 0.507 RESID 490 (I): CA 61.752 61.752 63.806 -2.054 RESID 490 (I): CB 38.584 38.584 36.889 1.695 RESID 493 (L): HA 4.293 4.293 4.359 -0.066 RESID 493 (L): CA 55.121 55.121 56.070 -0.949 RESID 493 (L): CB 42.180 42.180 41.311 0.869 RESID 494 (G): CA 47.527 47.527 46.800 0.727 RESID 496 (A): HA 4.034 4.034 4.194 -0.160 RESID 496 (A): CA 55.704 55.704 54.963 0.741 RESID 496 (A): CB 19.830 19.830 18.169 1.661 RESID 497 (F): HA 4.621 4.621 4.196 0.425 RESID 497 (F): CA 57.493 57.493 58.552 -1.059 RESID 497 (F): CB 38.584 38.584 37.882 0.702 RESID 498 (A): HA 3.822 3.822 4.013 -0.191 RESID 498 (A): CA 54.735 54.735 54.654 0.081 RESID 498 (A): CB 18.397 18.397 18.305 0.092 RESID 500 (S): N 113.984 113.984 115.622 -1.638 RESID 500 (S): HA 4.200 4.200 4.063 0.137 RESID 500 (S): CA 60.559 60.559 60.341 0.218 RESID 500 (S): CB 65.159 65.159 62.882 2.277 RESID 500 (S): H 8.124 8.124 7.877 0.247 RESID 501 (K): N 118.485 118.485 119.620 -1.135 RESID 501 (K): HA 4.276 4.276 4.036 0.240 RESID 501 (K): CA 55.960 55.960 55.208 0.752 RESID 501 (K): H 8.419 8.419 7.911 0.508 RESID 502 (N): N 115.874 115.874 117.773 -1.899 RESID 502 (N): HA 4.275 4.275 4.912 -0.637 RESID 502 (N): CA 55.449 55.449 52.517 2.932 RESID 502 (N): CB 39.861 39.861 40.290 -0.429 RESID 502 (N): H 6.247 6.247 7.613 -1.366 RESID 503 (D): N 127.293 127.293 119.050 8.243 RESID 503 (D): HA 4.551 4.551 4.544 0.007 RESID 503 (D): CA 56.982 56.982 56.535 0.447 RESID 503 (D): CB 41.395 41.395 40.897 0.498 RESID 503 (D): H 8.734 8.734 8.881 -0.147 RESID 504 (E): N 123.432 123.432 120.922 2.510 RESID 504 (E): HA 4.094 4.094 4.155 -0.061 RESID 504 (E): CA 59.282 59.282 59.068 0.214 RESID 504 (E): CB 28.618 28.618 29.633 -1.015 RESID 504 (E): H 8.208 8.208 8.290 -0.082 RESID 505 (V): N 121.171 121.171 120.163 1.008 RESID 505 (V): HA 3.284 3.284 3.688 -0.404 RESID 505 (V): CA 66.547 66.547 65.541 1.006 RESID 505 (V): CB 30.918 30.918 31.719 -0.801 RESID 505 (V): H 8.343 8.343 7.949 0.394 RESID 506 (L): N 120.468 120.468 120.925 -0.457 RESID 506 (L): HA 3.956 3.956 4.115 -0.159 RESID 506 (L): CA 58.667 58.667 58.133 0.534 RESID 506 (L): CB 41.139 41.139 41.643 -0.504 RESID 506 (L): H 7.677 7.677 7.713 -0.036 RESID 507 (G): N 102.846 102.846 106.127 -3.281 RESID 507 (G): CA 46.428 46.428 46.873 -0.445 RESID 507 (G): H 7.864 7.864 7.677 0.187 RESID 508 (L): N 119.101 119.101 122.030 -2.929 RESID 508 (L): HA 4.209 4.209 4.464 -0.255 RESID 508 (L): CA 56.471 56.471 57.131 -0.660 RESID 508 (L): CB 43.362 43.362 42.607 0.755 RESID 508 (L): H 7.368 7.368 7.658 -0.290 RESID 509 (L): N 112.199 112.199 119.734 -7.535 RESID 509 (L): HA 4.387 4.387 4.008 0.379 RESID 509 (L): CA 55.073 55.073 58.049 -2.976 RESID 509 (L): CB 42.111 42.111 41.749 0.362 RESID 509 (L): H 8.043 8.043 8.296 -0.253 RESID 510 (L): N 124.597 124.597 121.154 3.443 RESID 510 (L): HA 3.986 3.986 4.092 -0.106 RESID 510 (L): CA 59.537 59.537 60.405 -0.868 RESID 510 (L): CB 38.809 38.809 38.813 -0.004 RESID 510 (L): H 9.023 9.023 7.893 1.130 RESID 511 (P): HA 4.188 4.188 4.180 0.008 RESID 511 (P): CA 65.159 65.159 65.912 -0.753 RESID 511 (P): CB 31.173 31.173 31.262 -0.089 RESID 512 (I): N 116.144 116.144 115.300 0.844 RESID 512 (I): HA 3.555 3.555 4.021 -0.466 RESID 512 (I): CA 63.626 63.626 63.244 0.382 RESID 512 (I): CB 37.562 37.562 37.852 -0.290 RESID 512 (I): H 6.740 6.740 7.327 -0.587 RESID 513 (A): N 120.058 120.058 122.992 -2.934 RESID 513 (A): HA 4.001 4.001 4.293 -0.292 RESID 513 (A): CA 54.684 54.684 53.138 1.546 RESID 513 (A): CB 17.961 17.961 18.522 -0.561 RESID 513 (A): H 7.742 7.742 8.192 -0.450 RESID 514 (A): N 112.305 112.305 119.509 -7.204 RESID 514 (A): HA 4.043 4.043 4.400 -0.357 RESID 514 (A): CA 51.908 51.908 51.136 0.772 RESID 514 (A): CB 19.430 19.430 18.777 0.653 RESID 514 (A): H 7.900 7.900 7.592 0.308 RESID 515 (S): N 113.093 113.093 113.287 -0.194 RESID 515 (S): HA 4.372 4.372 4.115 0.257 RESID 515 (S): CA 57.781 57.781 58.432 -0.651 RESID 515 (S): CB 63.115 63.115 62.341 0.774 RESID 515 (S): H 7.103 7.103 7.574 -0.471 RESID 516 (T): N 115.846 115.846 114.659 1.187 RESID 516 (T): HA 4.187 4.187 4.272 -0.085 RESID 516 (T): CA 62.093 62.093 63.654 -1.561 RESID 516 (T): CB 67.714 67.714 69.762 -2.048 RESID 516 (T): H 8.161 8.161 8.520 -0.359 RESID 517 (D): N 118.302 118.302 119.786 -1.484 RESID 517 (D): HA 4.574 4.574 4.802 -0.228 RESID 517 (D): CA 54.171 54.171 53.888 0.283 RESID 517 (D): CB 41.139 41.139 40.846 0.292 RESID 517 (D): H 8.295 8.295 8.118 0.177 RESID 518 (L): N 121.136 121.136 117.817 3.319 RESID 518 (L): HA 4.531 4.531 4.980 -0.449 RESID 518 (L): CA 53.050 53.050 51.512 1.538 RESID 518 (L): CB 40.884 40.884 43.180 -2.296 RESID 518 (L): H 7.150 7.150 7.504 -0.354 RESID 519 (P): HA 4.385 4.385 4.364 0.021 RESID 519 (P): CA 63.115 63.115 63.249 -0.134 RESID 519 (P): CB 32.195 32.195 32.595 -0.400 RESID 520 (I): N 121.919 121.919 122.199 -0.280 RESID 520 (I): HA 3.760 3.760 3.714 0.046 RESID 520 (I): CA 63.881 63.881 63.807 0.074 RESID 520 (I): CB 37.817 37.817 38.119 -0.302 RESID 520 (I): H 8.655 8.655 8.279 0.376 RESID 522 (T): N 114.698 114.698 111.983 2.715 RESID 522 (T): HA 3.647 3.647 4.110 -0.463 RESID 522 (T): CA 65.670 65.670 65.144 0.525 RESID 522 (T): CB 68.481 68.481 68.811 -0.330 RESID 522 (T): H 6.636 6.636 7.450 -0.814 RESID 523 (A): N 122.860 122.860 123.480 -0.620 RESID 523 (A): HA 3.940 3.940 3.935 0.005 RESID 523 (A): CA 55.415 55.415 54.658 0.757 RESID 523 (A): CB 18.392 18.392 18.291 0.101 RESID 523 (A): H 7.251 7.251 7.750 -0.499 RESID 524 (A): N 121.541 121.541 122.453 -0.912 RESID 524 (A): HA 3.933 3.933 4.080 -0.147 RESID 524 (A): CA 55.193 55.193 54.835 0.358 RESID 524 (A): CB 18.652 18.652 18.557 0.095 RESID 524 (A): H 9.218 9.218 8.299 0.919 RESID 526 (A): HA 3.886 3.886 4.006 -0.120 RESID 526 (A): CA 55.544 55.544 55.246 0.298 RESID 526 (A): CB 18.113 18.113 18.046 0.067 RESID 527 (S): HA 3.932 3.932 4.160 -0.228 RESID 527 (S): CA 60.304 60.304 62.013 -1.709 RESID 527 (S): CB 62.859 62.859 63.020 -0.161 RESID 528 (L): HA 4.030 4.030 4.043 -0.013 RESID 528 (L): CA 57.252 57.252 58.154 -0.902 RESID 528 (L): CB 41.555 41.555 41.979 -0.424 RESID 529 (A): HA 4.312 4.312 4.054 0.258 RESID 529 (A): CA 52.127 52.127 55.292 -3.165 RESID 529 (A): CB 18.908 18.908 18.252 0.656 RESID 530 (L): HA 3.931 3.931 4.383 -0.452 RESID 530 (L): CA 57.493 57.493 57.379 0.114 RESID 530 (L): CB 42.161 42.161 40.869 1.292 RESID 531 (A): N 121.603 121.603 122.232 -0.629 RESID 531 (A): HA 3.874 3.874 4.115 -0.241 RESID 531 (A): CA 55.704 55.704 55.127 0.577 RESID 531 (A): CB 19.842 19.842 18.602 1.240 RESID 531 (A): H 8.675 8.675 8.116 0.559 RESID 533 (V): HA 4.073 4.073 4.006 0.067 RESID 533 (V): CA 66.437 66.437 66.623 -0.186 RESID 533 (V): CB 31.684 31.684 32.591 -0.907 RESID 535 (V): N 125.207 125.207 120.930 4.277 RESID 535 (V): HA 4.047 4.047 3.762 0.285 RESID 535 (V): CA 62.093 62.093 64.513 -2.421 RESID 535 (V): CB 30.918 30.918 31.056 -0.138 RESID 535 (V): H 6.624 6.624 8.190 -1.566 RESID 536 (G): N 116.145 116.145 107.086 9.059 RESID 536 (G): CA 45.994 45.994 45.324 0.670 RESID 536 (G): H 7.749 7.749 7.847 -0.098 RESID 537 (T): N 116.707 116.707 113.931 2.776 RESID 537 (T): HA 4.262 4.262 4.595 -0.333 RESID 537 (T): CA 62.604 62.604 60.493 2.111 RESID 537 (T): CB 72.058 72.058 71.475 0.583 RESID 537 (T): H 7.962 7.962 7.567 0.395 RESID 538 (C): N 114.912 114.912 122.985 -8.073 RESID 538 (C): HA 4.308 4.308 4.899 -0.591 RESID 538 (C): CB 36.284 36.284 29.599 6.685 RESID 538 (C): H 8.598 8.598 8.456 0.142 RESID 539 (N): N 114.935 114.935 119.523 -4.588 RESID 539 (N): HA 4.121 4.121 4.820 -0.699 RESID 539 (N): CA 56.215 56.215 52.641 3.574 RESID 539 (N): CB 40.628 40.628 41.798 -1.170 RESID 539 (N): H 6.886 6.886 8.394 -1.508 RESID 540 (G): N 120.207 120.207 110.678 9.529 RESID 540 (G): CA 47.527 47.527 46.270 1.257 RESID 540 (G): H 9.345 9.345 8.729 0.616 RESID 541 (D): N 123.940 123.940 123.315 0.625 RESID 541 (D): HA 4.442 4.442 4.330 0.112 RESID 541 (D): CA 57.493 57.493 56.676 0.817 RESID 541 (D): CB 39.861 39.861 40.164 -0.303 RESID 541 (D): H 7.768 7.768 8.459 -0.691 RESID 542 (I): N 121.748 121.748 118.193 3.555 RESID 542 (I): HA 3.423 3.423 3.548 -0.125 RESID 542 (I): CA 64.903 64.903 64.373 0.530 RESID 542 (I): CB 37.562 37.562 37.341 0.221 RESID 542 (I): H 8.866 8.866 8.026 0.840 RESID 543 (T): N 117.103 117.103 115.286 1.817 RESID 543 (T): HA 3.535 3.535 4.190 -0.655 RESID 543 (T): CA 68.481 68.481 66.112 2.369 RESID 543 (T): CB 68.481 68.481 68.631 -0.150 RESID 543 (T): H 8.047 8.047 8.224 -0.177 RESID 544 (T): N 117.176 117.176 117.857 -0.681 RESID 544 (T): HA 3.749 3.749 3.986 -0.237 RESID 544 (T): CA 66.692 66.692 66.619 0.073 RESID 544 (T): CB 68.736 68.736 68.700 0.036 RESID 544 (T): H 8.240 8.240 8.357 -0.117 RESID 545 (S): N 117.103 117.103 117.205 -0.102 RESID 545 (S): HA 4.165 4.165 4.378 -0.213 RESID 545 (S): CA 62.348 62.348 62.288 0.060 RESID 545 (S): CB 62.348 62.348 63.210 -0.862 RESID 545 (S): H 7.407 7.407 7.600 -0.193 RESID 546 (I): N 122.380 122.380 123.988 -1.608 RESID 546 (I): HA 3.463 3.463 3.732 -0.269 RESID 546 (I): CA 66.242 66.242 65.705 0.537 RESID 546 (I): CB 38.328 38.328 38.303 0.025 RESID 546 (I): H 7.830 7.830 7.612 0.218 RESID 547 (M): N 117.942 117.942 118.106 -0.164 RESID 547 (M): HA 4.498 4.498 4.224 0.274 RESID 547 (M): CA 56.982 56.982 58.544 -1.562 RESID 547 (M): CB 30.197 30.197 32.085 -1.888 RESID 547 (M): H 8.524 8.524 8.587 -0.063 RESID 548 (D): N 119.475 119.475 119.172 0.303 RESID 548 (D): HA 4.497 4.497 4.286 0.211 RESID 548 (D): CA 57.493 57.493 57.477 0.016 RESID 548 (D): CB 39.350 39.350 41.035 -1.685 RESID 548 (D): H 8.820 8.820 7.775 1.045 RESID 549 (N): N 116.905 116.905 118.288 -1.383 RESID 549 (N): HA 4.141 4.141 4.509 -0.368 RESID 549 (N): CA 57.493 57.493 55.776 1.716 RESID 549 (N): CB 41.139 41.139 38.149 2.990 RESID 549 (N): H 7.443 7.443 8.006 -0.563 RESID 550 (F): N 115.303 115.303 119.357 -4.054 RESID 550 (F): HA 4.384 4.384 4.191 0.193 RESID 550 (F): CA 60.815 60.815 61.921 -1.106 RESID 550 (F): CB 39.409 39.409 38.998 0.411 RESID 550 (F): H 7.283 7.283 7.940 -0.657 RESID 551 (L): N 117.577 117.577 115.901 1.676 RESID 551 (L): HA 4.313 4.313 4.162 0.151 RESID 551 (L): CA 56.471 56.471 57.017 -0.546 RESID 551 (L): CB 43.183 43.183 42.110 1.073 RESID 551 (L): H 8.274 8.274 7.605 0.669 RESID 552 (E): N 115.846 115.846 118.946 -3.100 RESID 552 (E): HA 3.942 3.942 4.116 -0.174 RESID 552 (E): CA 59.282 59.282 57.506 1.776 RESID 552 (E): CB 29.103 29.103 30.465 -1.362 RESID 552 (E): H 8.161 8.161 7.893 0.268 RESID 553 (R): N 116.743 116.743 118.825 -2.082 RESID 553 (R): HA 4.574 4.574 4.000 0.574 RESID 553 (R): CA 55.960 55.960 56.474 -0.514 RESID 553 (R): CB 30.662 30.662 28.065 2.597 RESID 553 (R): H 6.884 6.884 8.458 -1.574 RESID 554 (T): N 110.707 110.707 115.750 -5.043 RESID 554 (T): HA 4.389 4.389 4.182 0.207 RESID 554 (T): CA 61.070 61.070 62.418 -1.348 RESID 554 (T): CB 71.292 71.292 69.747 1.545 RESID 554 (T): H 8.620 8.620 7.884 0.736 RESID 555 (A): N 122.620 122.620 125.338 -2.718 RESID 555 (A): HA 4.096 4.096 3.989 0.107 RESID 555 (A): CA 55.354 55.354 54.599 0.755 RESID 555 (A): CB 18.127 18.127 18.563 -0.436 RESID 555 (A): H 8.682 8.682 8.591 0.091 RESID 556 (I): N 114.464 114.464 118.233 -3.769 RESID 556 (I): HA 3.889 3.889 3.557 0.332 RESID 556 (I): CA 63.370 63.370 62.258 1.112 RESID 556 (I): CB 38.073 38.073 37.355 0.718 RESID 556 (I): H 7.702 7.702 7.763 -0.061 RESID 557 (E): N 121.301 121.301 120.099 1.202 RESID 557 (E): HA 4.256 4.256 3.937 0.319 RESID 557 (E): CA 58.771 58.771 58.547 0.224 RESID 557 (E): CB 31.316 31.316 28.984 2.332 RESID 557 (E): H 7.545 7.545 7.998 -0.453 RESID 558 (L): N 118.899 118.899 114.816 4.083 RESID 558 (L): HA 4.062 4.062 4.404 -0.342 RESID 558 (L): CA 58.004 58.004 55.519 2.485 RESID 558 (L): CB 42.417 42.417 41.924 0.493 RESID 558 (L): H 7.829 7.829 7.695 0.134 RESID 562 (W): HA 4.366 4.366 4.523 -0.157 RESID 562 (W): CA 59.793 59.793 58.840 0.953 RESID 562 (W): CB 28.874 28.874 28.900 -0.026 RESID 563 (V): HA 3.659 3.659 2.381 1.278 RESID 563 (V): CA 65.926 65.926 64.244 1.682 RESID 563 (V): CB 31.429 31.429 31.027 0.402 RESID 564 (R): HA 4.273 4.273 3.986 0.287 RESID 564 (R): CA 56.982 56.982 59.400 -2.418 RESID 564 (R): CB 30.151 30.151 30.084 0.067 RESID 566 (L): HA 4.057 4.057 3.910 0.147 RESID 566 (L): CA 57.749 57.749 58.663 -0.914 RESID 566 (L): CB 41.139 41.139 41.579 -0.440 RESID 567 (A): HA 4.004 4.004 4.113 -0.109 RESID 567 (A): CA 54.427 54.427 54.862 -0.435 RESID 567 (A): CB 19.419 19.419 18.153 1.266 RESID 569 (A): N 123.940 123.940 121.658 2.282 RESID 569 (A): HA 3.741 3.741 3.940 -0.199 RESID 569 (A): CB 17.725 17.725 18.313 -0.588 RESID 570 (L): N 117.193 117.193 117.670 -0.477 RESID 570 (L): HA 4.039 4.039 4.140 -0.101 RESID 570 (L): CA 57.749 57.749 57.063 0.686 RESID 570 (L): CB 41.906 41.906 41.775 0.131 RESID 570 (L): H 7.636 7.636 7.650 -0.014 RESID 573 (L): N 123.340 123.340 119.800 3.540 RESID 573 (L): HA 4.150 4.150 4.047 0.103 RESID 573 (L): CA 57.757 57.757 57.777 -0.020 RESID 573 (L): CB 42.417 42.417 42.109 0.308 RESID 573 (L): H 8.510 8.510 8.135 0.375 RESID 574 (Y): N 114.647 114.647 114.882 -0.235 RESID 574 (Y): H 7.510 7.510 7.845 -0.335 RESID 575 (M): N 123.163 123.163 118.052 5.111 RESID 575 (M): HA 4.363 4.363 3.965 0.398 RESID 575 (M): CA 55.449 55.449 58.446 -2.997 RESID 575 (M): CB 29.385 29.385 32.205 -2.820 RESID 575 (M): H 7.209 7.209 8.468 -1.259 RESID 579 (E): N 123.708 123.708 121.454 2.254 RESID 579 (E): HA 4.402 4.402 3.903 0.499 RESID 579 (E): CA 57.749 57.749 59.472 -1.723 RESID 579 (E): CB 29.193 29.193 29.161 0.032 RESID 579 (E): H 8.893 8.893 8.833 0.060 RESID 580 (Q): N 119.901 119.901 117.877 2.024 RESID 580 (Q): HA 4.231 4.231 4.169 0.062 RESID 580 (Q): CA 58.200 58.200 58.739 -0.539 RESID 580 (Q): CB 29.385 29.385 28.094 1.291 RESID 580 (Q): H 7.768 7.768 8.544 -0.776 RESID 581 (V): N 118.005 118.005 120.450 -2.445 RESID 581 (V): HA 3.786 3.786 3.471 0.315 RESID 581 (V): CA 61.326 61.326 66.960 -5.634 RESID 581 (V): CB 34.495 34.495 31.517 2.978 RESID 581 (V): H 8.874 8.874 8.349 0.525 RESID 582 (D): N 123.700 123.700 119.443 4.257 RESID 582 (D): HA 4.161 4.161 4.183 -0.022 RESID 582 (D): CA 58.260 58.260 57.289 0.971 RESID 582 (D): CB 39.355 39.355 40.054 -0.699 RESID 582 (D): H 7.604 7.604 7.772 -0.168 RESID 583 (D): N 119.292 119.292 118.743 0.549 RESID 583 (D): HA 4.546 4.546 4.409 0.137 RESID 583 (D): CA 54.938 54.938 57.032 -2.094 RESID 583 (D): CB 40.628 40.628 40.959 -0.331 RESID 583 (D): H 8.376 8.376 7.730 0.646 RESID 584 (V): N 121.900 121.900 119.696 2.204 RESID 584 (V): HA 3.727 3.727 3.563 0.164 RESID 584 (V): CA 65.159 65.159 65.828 -0.669 RESID 584 (V): CB 31.429 31.429 31.144 0.285 RESID 584 (V): H 7.732 7.732 7.674 0.058 RESID 585 (L): N 119.481 119.481 120.087 -0.606 RESID 585 (L): HA 3.879 3.879 3.751 0.128 RESID 585 (L): CA 57.493 57.493 58.436 -0.943 RESID 585 (L): CB 40.628 40.628 40.881 -0.253 RESID 585 (L): H 8.018 8.018 7.878 0.140 RESID 586 (E): N 118.081 118.081 117.993 0.088 RESID 586 (E): HA 4.283 4.283 3.910 0.373 RESID 586 (E): CA 55.704 55.704 59.386 -3.682 RESID 586 (E): CB 29.129 29.129 28.966 0.163 RESID 586 (E): H 7.729 7.729 8.089 -0.360 RESID 587 (T): HA 3.882 3.882 4.046 -0.164 RESID 587 (T): CA 66.400 66.400 66.387 0.013 RESID 587 (T): CB 68.288 68.288 68.310 -0.022 RESID 588 (I): HA 3.484 3.484 3.838 -0.354 RESID 588 (I): CA 64.025 64.025 63.943 0.082 RESID 588 (I): CB 37.562 37.562 37.683 -0.121 RESID 589 (S): HA 4.403 4.403 3.947 0.456 RESID 589 (S): CA 58.477 58.477 59.774 -1.297 RESID 589 (S): CB 63.314 63.314 63.235 0.079 RESID 590 (A): N 121.916 121.916 125.243 -3.327 RESID 590 (A): HA 4.329 4.329 4.273 0.056 RESID 590 (A): CA 51.871 51.871 53.562 -1.691 RESID 590 (A): CB 19.324 19.324 19.424 -0.100 RESID 590 (A): H 7.097 7.097 7.362 -0.265 RESID 591 (I): N 119.802 119.802 116.615 3.187 RESID 591 (I): HA 4.175 4.175 4.187 -0.012 RESID 591 (I): CA 61.070 61.070 60.209 0.861 RESID 591 (I): CB 38.584 38.584 38.424 0.160 RESID 591 (I): H 7.990 7.990 7.453 0.537 RESID 593 (H): HA 4.874 4.874 5.027 -0.153 RESID 593 (H): CA 53.660 53.660 52.705 0.955 RESID 593 (H): CB 30.094 30.094 28.735 1.359 RESID 594 (P): HA 4.325 4.325 4.339 -0.014 RESID 594 (P): CA 63.355 63.355 63.903 -0.548 RESID 594 (P): CB 31.940 31.940 32.273 -0.333 RESID 595 (M): N 120.044 120.044 112.551 7.493 RESID 595 (M): H 8.232 8.232 7.983 0.249 RESID 596 (T): HA 3.558 3.558 4.101 -0.543 RESID 596 (T): CA 68.481 68.481 66.222 2.259 RESID 596 (T): CB 68.225 68.225 67.835 0.390 RESID 597 (S): HA 3.998 3.998 4.081 -0.083 RESID 597 (S): CA 61.070 61.070 61.852 -0.782 RESID 597 (S): CB 62.859 62.859 62.818 0.041 RESID 598 (A): HA 4.136 4.136 4.129 0.007 RESID 598 (A): CA 54.171 54.171 54.886 -0.715 RESID 598 (A): CB 18.141 18.141 18.409 -0.268 RESID 599 (I): HA 3.456 3.456 3.706 -0.250 RESID 599 (I): CA 66.181 66.181 64.438 1.743 RESID 599 (I): CB 37.802 37.802 37.829 -0.027 RESID 600 (E): HA 3.658 3.658 3.938 -0.280 RESID 600 (E): CA 60.048 60.048 60.056 -0.008 RESID 600 (E): CB 29.385 29.385 29.616 -0.231 RESID 601 (V): HA 3.735 3.735 3.805 -0.070 RESID 601 (V): CA 65.926 65.926 65.910 0.016 RESID 601 (V): CB 31.684 31.684 31.571 0.113 RESID 603 (V): HA 3.734 3.734 3.472 0.262 RESID 603 (V): CA 65.415 65.415 66.396 -0.981 RESID 603 (V): CB 31.684 31.684 31.270 0.414 RESID 604 (G): CA 47.272 47.272 47.474 -0.202 RESID 606 (C): HA 4.827 4.827 4.444 0.383 RESID 606 (C): CA 54.938 54.938 57.972 -3.034 RESID 606 (C): CB 33.218 33.218 24.873 8.345 RESID 607 (A): HA 4.652 4.652 4.427 0.225 RESID 607 (A): CA 54.682 54.682 51.907 2.775 RESID 607 (A): CB 19.419 19.419 19.514 -0.095 N HA C CA CB H RESID 488 (A): ----- -0.097 ----- -0.075 0.656 ----- RESID 489 (A): ----- -0.073 ----- -0.561 0.478 ----- RESID 490 (I): ----- 0.507 ----- -2.054 1.695 ----- RESID 493 (L): ----- -0.066 ----- -0.949 0.869 ----- RESID 494 (G): ----- ----- ----- 0.727 ----- ----- RESID 496 (A): ----- -0.160 ----- 0.741 1.661 ----- RESID 497 (F): ----- 0.425 ----- -1.059 0.702 ----- RESID 498 (A): ----- -0.191 ----- 0.081 0.092 ----- RESID 500 (S): -1.638 0.137 ----- 0.218 2.277 0.247 RESID 501 (K): -1.135 0.240 ----- 0.752 ----- 0.508 RESID 502 (N): -1.899 -0.637 ----- 2.932 -0.429 -1.366 RESID 503 (D): 8.243 0.007 ----- 0.447 0.498 -0.147 RESID 504 (E): 2.510 -0.061 ----- 0.214 -1.015 -0.082 RESID 505 (V): 1.008 -0.404 ----- 1.006 -0.801 0.394 RESID 506 (L): -0.457 -0.159 ----- 0.534 -0.504 -0.036 RESID 507 (G): -3.281 ----- ----- -0.445 ----- 0.187 RESID 508 (L): -2.929 -0.255 ----- -0.660 0.755 -0.290 RESID 509 (L): -7.535 0.379 ----- -2.976 0.362 -0.253 RESID 510 (L): 3.443 -0.106 ----- -0.868 -0.004 1.130 RESID 511 (P): ----- 0.008 ----- -0.753 -0.089 ----- RESID 512 (I): 0.844 -0.466 ----- 0.382 -0.290 -0.587 RESID 513 (A): -2.934 -0.292 ----- 1.546 -0.561 -0.450 RESID 514 (A): -7.204 -0.357 ----- 0.772 0.653 0.308 RESID 515 (S): -0.194 0.257 ----- -0.651 0.774 -0.471 RESID 516 (T): 1.187 -0.085 ----- -1.561 -2.048 -0.359 RESID 517 (D): -1.484 -0.228 ----- 0.283 0.292 0.177 RESID 518 (L): 3.319 -0.449 ----- 1.538 -2.296 -0.354 RESID 519 (P): ----- 0.021 ----- -0.134 -0.400 ----- RESID 520 (I): -0.280 0.046 ----- 0.074 -0.302 0.376 RESID 522 (T): 2.715 -0.463 ----- 0.525 -0.330 -0.814 RESID 523 (A): -0.620 0.005 ----- 0.757 0.101 -0.499 RESID 524 (A): -0.912 -0.147 ----- 0.358 0.095 0.919 RESID 526 (A): ----- -0.120 ----- 0.298 0.067 ----- RESID 527 (S): ----- -0.228 ----- -1.709 -0.161 ----- RESID 528 (L): ----- -0.013 ----- -0.902 -0.424 ----- RESID 529 (A): ----- 0.258 ----- -3.165 0.656 ----- RESID 530 (L): ----- -0.452 ----- 0.114 1.292 ----- RESID 531 (A): -0.629 -0.241 ----- 0.577 1.240 0.559 RESID 533 (V): ----- 0.067 ----- -0.186 -0.907 ----- RESID 535 (V): 4.277 0.285 ----- -2.421 -0.138 -1.566 RESID 536 (G): 9.059 ----- ----- 0.670 ----- -0.098 RESID 537 (T): 2.776 -0.333 ----- 2.111 0.583 0.395 RESID 538 (C): -8.073 -0.591 ----- ----- 6.685 0.142 RESID 539 (N): -4.588 -0.699 ----- 3.574 -1.170 -1.508 RESID 540 (G): 9.529 ----- ----- 1.257 ----- 0.616 RESID 541 (D): 0.625 0.112 ----- 0.817 -0.303 -0.691 RESID 542 (I): 3.555 -0.125 ----- 0.530 0.221 0.840 RESID 543 (T): 1.817 -0.655 ----- 2.369 -0.150 -0.177 RESID 544 (T): -0.681 -0.237 ----- 0.073 0.036 -0.117 RESID 545 (S): -0.102 -0.213 ----- 0.060 -0.862 -0.193 RESID 546 (I): -1.608 -0.269 ----- 0.537 0.025 0.218 RESID 547 (M): -0.164 0.274 ----- -1.562 -1.888 -0.063 RESID 548 (D): 0.303 0.211 ----- 0.016 -1.685 1.045 RESID 549 (N): -1.383 -0.368 ----- 1.716 2.990 -0.563 RESID 550 (F): -4.054 0.193 ----- -1.106 0.411 -0.657 RESID 551 (L): 1.676 0.151 ----- -0.546 1.073 0.669 RESID 552 (E): -3.100 -0.174 ----- 1.776 -1.362 0.268 RESID 553 (R): -2.082 0.574 ----- -0.514 2.597 -1.574 RESID 554 (T): -5.043 0.207 ----- -1.348 1.545 0.736 RESID 555 (A): -2.718 0.107 ----- 0.755 -0.436 0.091 RESID 556 (I): -3.769 0.332 ----- 1.112 0.718 -0.061 RESID 557 (E): 1.202 0.319 ----- 0.224 2.332 -0.453 RESID 558 (L): 4.083 -0.342 ----- 2.485 0.493 0.134 RESID 562 (W): ----- -0.157 ----- 0.953 -0.026 ----- RESID 563 (V): ----- 1.278 ----- 1.682 0.402 ----- RESID 564 (R): ----- 0.287 ----- -2.418 0.067 ----- RESID 566 (L): ----- 0.147 ----- -0.914 -0.440 ----- RESID 567 (A): ----- -0.109 ----- -0.435 1.266 ----- RESID 569 (A): 2.282 -0.199 ----- ----- -0.588 ----- RESID 570 (L): -0.477 -0.101 ----- 0.686 0.131 -0.014 RESID 573 (L): 3.540 0.103 ----- -0.020 0.308 0.375 RESID 574 (Y): -0.235 ----- ----- ----- ----- -0.335 RESID 575 (M): 5.111 0.398 ----- -2.997 -2.820 -1.259 RESID 579 (E): 2.254 0.499 ----- -1.723 0.032 0.060 RESID 580 (Q): 2.024 0.062 ----- -0.539 1.291 -0.776 RESID 581 (V): -2.445 0.315 ----- -5.634 2.978 0.525 RESID 582 (D): 4.257 -0.022 ----- 0.971 -0.699 -0.168 RESID 583 (D): 0.549 0.137 ----- -2.094 -0.331 0.646 RESID 584 (V): 2.204 0.164 ----- -0.669 0.285 0.058 RESID 585 (L): -0.606 0.128 ----- -0.943 -0.253 0.140 RESID 586 (E): 0.088 0.373 ----- -3.682 0.163 -0.360 RESID 587 (T): ----- -0.164 ----- 0.013 -0.022 ----- RESID 588 (I): ----- -0.354 ----- 0.082 -0.121 ----- RESID 589 (S): ----- 0.456 ----- -1.297 0.079 ----- RESID 590 (A): -3.327 0.056 ----- -1.691 -0.100 -0.265 RESID 591 (I): 3.187 -0.012 ----- 0.861 0.160 0.537 RESID 593 (H): ----- -0.153 ----- 0.955 1.359 ----- RESID 594 (P): ----- -0.014 ----- -0.548 -0.333 ----- RESID 595 (M): 7.493 ----- ----- ----- ----- 0.249 RESID 596 (T): ----- -0.543 ----- 2.259 0.390 ----- RESID 597 (S): ----- -0.083 ----- -0.782 0.041 ----- RESID 598 (A): ----- 0.007 ----- -0.715 -0.268 ----- RESID 599 (I): ----- -0.250 ----- 1.743 -0.027 ----- RESID 600 (E): ----- -0.280 ----- -0.008 -0.231 ----- RESID 601 (V): ----- -0.070 ----- 0.016 0.113 ----- RESID 603 (V): ----- 0.262 ----- -0.981 0.414 ----- RESID 604 (G): ----- ----- ----- -0.202 ----- ----- RESID 606 (C): ----- 0.383 ----- -3.034 8.345 ----- RESID 607 (A): ----- 0.225 ----- 2.775 -0.095 ----- DATA CS_STAT_INFO N RMS: 3.610 ppm Count: 63 Average Difference: -0.279 +/- 3.628 ppm DATA CS_STAT_INFO HA RMS: 0.310 ppm Count: 103 Average Difference: 0.002 +/- 0.311 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.493 ppm Count: 96 Average Difference: 0.104 +/- 1.498 ppm DATA CS_STAT_INFO CB RMS: 1.500 ppm Count: 92 Average Difference: -0.302 +/- 1.477 ppm DATA CS_STAT_INFO HN RMS: 0.611 ppm Count: 62 Average Difference: 0.065 +/- 0.612 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.596 -0.045 RESID 484 (K): CA 55.960 55.960 55.429 0.531 RESID 484 (K): CB 32.962 32.962 32.638 0.324 RESID 488 (A): HA 3.926 3.926 4.119 -0.193 RESID 488 (A): CA 54.682 54.682 54.654 0.028 RESID 488 (A): CB 18.652 18.652 18.009 0.643 RESID 489 (A): HA 3.910 3.910 4.095 -0.185 RESID 489 (A): CA 54.563 54.563 54.886 -0.323 RESID 489 (A): CB 18.733 18.733 18.463 0.270 RESID 490 (I): HA 4.120 4.120 3.611 0.509 RESID 490 (I): CA 61.752 61.752 64.181 -2.429 RESID 490 (I): CB 38.584 38.584 37.042 1.542 RESID 493 (L): HA 4.293 4.293 4.466 -0.173 RESID 493 (L): CA 55.121 55.121 55.389 -0.269 RESID 493 (L): CB 42.180 42.180 41.971 0.208 RESID 494 (G): CA 47.527 47.527 46.672 0.855 RESID 496 (A): HA 4.034 4.034 4.394 -0.360 RESID 496 (A): CA 55.704 55.704 54.849 0.855 RESID 496 (A): CB 19.830 19.830 19.009 0.821 RESID 497 (F): HA 4.621 4.621 4.280 0.341 RESID 497 (F): CA 57.493 57.493 55.749 1.744 RESID 497 (F): CB 38.584 38.584 37.366 1.218 RESID 498 (A): HA 3.822 3.822 3.575 0.247 RESID 498 (A): CA 54.735 54.735 53.699 1.036 RESID 498 (A): CB 18.397 18.397 18.007 0.390 RESID 500 (S): N 113.984 113.984 115.924 -1.940 RESID 500 (S): HA 4.200 4.200 4.090 0.110 RESID 500 (S): CA 60.559 60.559 60.680 -0.121 RESID 500 (S): CB 65.159 65.159 62.453 2.706 RESID 500 (S): H 8.124 8.124 7.446 0.678 RESID 501 (K): N 118.485 118.485 119.576 -1.091 RESID 501 (K): HA 4.276 4.276 4.121 0.155 RESID 501 (K): CA 55.960 55.960 55.795 0.165 RESID 501 (K): H 8.419 8.419 7.245 1.174 RESID 502 (N): N 115.874 115.874 117.540 -1.666 RESID 502 (N): HA 4.275 4.275 4.915 -0.640 RESID 502 (N): CA 55.449 55.449 52.138 3.311 RESID 502 (N): CB 39.861 39.861 41.463 -1.602 RESID 502 (N): H 6.247 6.247 7.649 -1.402 RESID 503 (D): N 127.293 127.293 122.792 4.501 RESID 503 (D): HA 4.551 4.551 4.305 0.246 RESID 503 (D): CA 56.982 56.982 56.484 0.498 RESID 503 (D): CB 41.395 41.395 40.493 0.902 RESID 503 (D): H 8.734 8.734 8.875 -0.141 RESID 504 (E): N 123.432 123.432 120.133 3.299 RESID 504 (E): HA 4.094 4.094 4.203 -0.109 RESID 504 (E): CA 59.282 59.282 58.675 0.607 RESID 504 (E): CB 28.618 28.618 29.912 -1.294 RESID 504 (E): H 8.208 8.208 7.962 0.246 RESID 505 (V): N 121.171 121.171 120.029 1.142 RESID 505 (V): HA 3.284 3.284 3.766 -0.482 RESID 505 (V): CA 66.547 66.547 66.559 -0.012 RESID 505 (V): CB 30.918 30.918 32.171 -1.253 RESID 505 (V): H 8.343 8.343 8.006 0.337 RESID 506 (L): N 120.468 120.468 117.588 2.880 RESID 506 (L): HA 3.956 3.956 4.301 -0.345 RESID 506 (L): CA 58.667 58.667 58.168 0.499 RESID 506 (L): CB 41.139 41.139 40.630 0.509 RESID 506 (L): H 7.677 7.677 7.582 0.095 RESID 507 (G): N 102.846 102.846 107.558 -4.712 RESID 507 (G): CA 46.428 46.428 47.017 -0.590 RESID 507 (G): H 7.864 7.864 7.648 0.216 RESID 508 (L): N 119.101 119.101 121.518 -2.417 RESID 508 (L): HA 4.209 4.209 4.410 -0.201 RESID 508 (L): CA 56.471 56.471 56.490 -0.020 RESID 508 (L): CB 43.362 43.362 42.600 0.762 RESID 508 (L): H 7.368 7.368 7.524 -0.156 RESID 509 (L): N 112.199 112.199 120.254 -8.055 RESID 509 (L): HA 4.387 4.387 4.040 0.347 RESID 509 (L): CA 55.073 55.073 58.163 -3.090 RESID 509 (L): CB 42.111 42.111 41.847 0.264 RESID 509 (L): H 8.043 8.043 8.316 -0.273 RESID 510 (L): N 124.597 124.597 121.345 3.252 RESID 510 (L): HA 3.986 3.986 4.165 -0.179 RESID 510 (L): CA 59.537 59.537 60.782 -1.245 RESID 510 (L): CB 38.809 38.809 39.102 -0.293 RESID 510 (L): H 9.023 9.023 7.792 1.231 RESID 511 (P): HA 4.188 4.188 4.117 0.071 RESID 511 (P): CA 65.159 65.159 66.055 -0.896 RESID 511 (P): CB 31.173 31.173 31.011 0.162 RESID 512 (I): N 116.144 116.144 114.995 1.149 RESID 512 (I): HA 3.555 3.555 3.989 -0.434 RESID 512 (I): CA 63.626 63.626 63.761 -0.135 RESID 512 (I): CB 37.562 37.562 38.121 -0.559 RESID 512 (I): H 6.740 6.740 7.477 -0.737 RESID 513 (A): N 120.058 120.058 122.251 -2.193 RESID 513 (A): HA 4.001 4.001 4.276 -0.275 RESID 513 (A): CA 54.684 54.684 53.050 1.634 RESID 513 (A): CB 17.961 17.961 18.698 -0.737 RESID 513 (A): H 7.742 7.742 8.006 -0.264 RESID 514 (A): N 112.305 112.305 119.947 -7.642 RESID 514 (A): HA 4.043 4.043 4.370 -0.327 RESID 514 (A): CA 51.908 51.908 51.486 0.422 RESID 514 (A): CB 19.430 19.430 19.099 0.331 RESID 514 (A): H 7.900 7.900 8.178 -0.278 RESID 515 (S): N 113.093 113.093 112.685 0.408 RESID 515 (S): HA 4.372 4.372 4.155 0.217 RESID 515 (S): CA 57.781 57.781 59.376 -1.595 RESID 515 (S): CB 63.115 63.115 61.152 1.963 RESID 515 (S): H 7.103 7.103 7.794 -0.691 RESID 516 (T): N 115.846 115.846 110.841 5.005 RESID 516 (T): HA 4.187 4.187 4.232 -0.045 RESID 516 (T): CA 62.093 62.093 63.868 -1.775 RESID 516 (T): CB 67.714 67.714 69.844 -2.130 RESID 516 (T): H 8.161 8.161 7.987 0.174 RESID 517 (D): N 118.302 118.302 118.891 -0.589 RESID 517 (D): HA 4.574 4.574 4.739 -0.165 RESID 517 (D): CA 54.171 54.171 54.628 -0.457 RESID 517 (D): CB 41.139 41.139 40.720 0.419 RESID 517 (D): H 8.295 8.295 8.145 0.150 RESID 518 (L): N 121.136 121.136 117.792 3.344 RESID 518 (L): HA 4.531 4.531 4.935 -0.404 RESID 518 (L): CA 53.050 53.050 52.458 0.592 RESID 518 (L): CB 40.884 40.884 42.953 -2.069 RESID 518 (L): H 7.150 7.150 7.571 -0.421 RESID 519 (P): HA 4.385 4.385 4.449 -0.064 RESID 519 (P): CA 63.115 63.115 62.849 0.266 RESID 519 (P): CB 32.195 32.195 32.664 -0.469 RESID 520 (I): N 121.919 121.919 122.504 -0.585 RESID 520 (I): HA 3.760 3.760 3.805 -0.045 RESID 520 (I): CA 63.881 63.881 64.521 -0.640 RESID 520 (I): CB 37.817 37.817 37.985 -0.168 RESID 520 (I): H 8.655 8.655 8.539 0.116 RESID 522 (T): N 114.698 114.698 109.879 4.819 RESID 522 (T): HA 3.647 3.647 4.302 -0.655 RESID 522 (T): CA 65.670 65.670 64.722 0.948 RESID 522 (T): CB 68.481 68.481 69.331 -0.850 RESID 522 (T): H 6.636 6.636 7.612 -0.976 RESID 523 (A): N 122.860 122.860 124.921 -2.061 RESID 523 (A): HA 3.940 3.940 4.066 -0.126 RESID 523 (A): CA 55.415 55.415 54.858 0.557 RESID 523 (A): CB 18.392 18.392 18.190 0.202 RESID 523 (A): H 7.251 7.251 8.116 -0.865 RESID 524 (A): N 121.541 121.541 121.109 0.432 RESID 524 (A): HA 3.933 3.933 4.003 -0.070 RESID 524 (A): CA 55.193 55.193 55.305 -0.112 RESID 524 (A): CB 18.652 18.652 18.432 0.220 RESID 524 (A): H 9.218 9.218 8.619 0.599 RESID 526 (A): HA 3.886 3.886 4.043 -0.157 RESID 526 (A): CA 55.544 55.544 55.096 0.448 RESID 526 (A): CB 18.113 18.113 17.876 0.237 RESID 527 (S): HA 3.932 3.932 4.329 -0.397 RESID 527 (S): CA 60.304 60.304 61.816 -1.512 RESID 527 (S): CB 62.859 62.859 63.112 -0.253 RESID 528 (L): HA 4.030 4.030 3.938 0.092 RESID 528 (L): CA 57.252 57.252 58.429 -1.177 RESID 528 (L): CB 41.555 41.555 41.827 -0.272 RESID 529 (A): HA 4.312 4.312 4.024 0.288 RESID 529 (A): CA 52.127 52.127 55.200 -3.073 RESID 529 (A): CB 18.908 18.908 18.343 0.565 RESID 530 (L): HA 3.931 3.931 4.397 -0.466 RESID 530 (L): CA 57.493 57.493 57.034 0.459 RESID 530 (L): CB 42.161 42.161 41.949 0.212 RESID 531 (A): N 121.603 121.603 121.768 -0.165 RESID 531 (A): HA 3.874 3.874 4.222 -0.348 RESID 531 (A): CA 55.704 55.704 54.791 0.913 RESID 531 (A): CB 19.842 19.842 18.420 1.422 RESID 531 (A): H 8.675 8.675 7.774 0.901 RESID 533 (V): HA 4.073 4.073 3.999 0.074 RESID 533 (V): CA 66.437 66.437 64.746 1.690 RESID 533 (V): CB 31.684 31.684 32.642 -0.958 RESID 535 (V): N 125.207 125.207 120.463 4.744 RESID 535 (V): HA 4.047 4.047 3.755 0.292 RESID 535 (V): CA 62.093 62.093 64.728 -2.635 RESID 535 (V): CB 30.918 30.918 31.462 -0.544 RESID 535 (V): H 6.624 6.624 7.537 -0.913 RESID 536 (G): N 116.145 116.145 109.368 6.777 RESID 536 (G): CA 45.994 45.994 45.896 0.098 RESID 536 (G): H 7.749 7.749 8.473 -0.724 RESID 537 (T): N 116.707 116.707 111.913 4.794 RESID 537 (T): HA 4.262 4.262 4.566 -0.304 RESID 537 (T): CA 62.604 62.604 60.438 2.166 RESID 537 (T): CB 72.058 72.058 71.000 1.058 RESID 537 (T): H 7.962 7.962 7.608 0.354 RESID 538 (C): N 114.912 114.912 119.658 -4.746 RESID 538 (C): HA 4.308 4.308 4.690 -0.382 RESID 538 (C): CB 36.284 36.284 29.602 6.682 RESID 538 (C): H 8.598 8.598 8.382 0.216 RESID 539 (N): N 114.935 114.935 122.835 -7.900 RESID 539 (N): HA 4.121 4.121 4.678 -0.557 RESID 539 (N): CA 56.215 56.215 53.577 2.638 RESID 539 (N): CB 40.628 40.628 40.390 0.238 RESID 539 (N): H 6.886 6.886 8.453 -1.567 RESID 540 (G): N 120.207 120.207 111.088 9.119 RESID 540 (G): CA 47.527 47.527 45.862 1.665 RESID 540 (G): H 9.345 9.345 8.620 0.725 RESID 541 (D): N 123.940 123.940 122.639 1.301 RESID 541 (D): HA 4.442 4.442 4.295 0.147 RESID 541 (D): CA 57.493 57.493 56.383 1.110 RESID 541 (D): CB 39.861 39.861 40.602 -0.741 RESID 541 (D): H 7.768 7.768 8.437 -0.669 RESID 542 (I): N 121.748 121.748 118.460 3.288 RESID 542 (I): HA 3.423 3.423 3.727 -0.304 RESID 542 (I): CA 64.903 64.903 65.014 -0.111 RESID 542 (I): CB 37.562 37.562 37.914 -0.352 RESID 542 (I): H 8.866 8.866 8.686 0.180 RESID 543 (T): N 117.103 117.103 116.950 0.153 RESID 543 (T): HA 3.535 3.535 4.082 -0.547 RESID 543 (T): CA 68.481 68.481 66.921 1.560 RESID 543 (T): CB 68.481 68.481 68.623 -0.141 RESID 543 (T): H 8.047 8.047 8.180 -0.133 RESID 544 (T): N 117.176 117.176 118.499 -1.323 RESID 544 (T): HA 3.749 3.749 4.013 -0.264 RESID 544 (T): CA 66.692 66.692 67.008 -0.316 RESID 544 (T): CB 68.736 68.736 68.536 0.200 RESID 544 (T): H 8.240 8.240 8.021 0.219 RESID 545 (S): N 117.103 117.103 118.515 -1.412 RESID 545 (S): HA 4.165 4.165 4.260 -0.095 RESID 545 (S): CA 62.348 62.348 62.089 0.259 RESID 545 (S): CB 62.348 62.348 62.654 -0.306 RESID 545 (S): H 7.407 7.407 7.482 -0.075 RESID 546 (I): N 122.380 122.380 123.388 -1.008 RESID 546 (I): HA 3.463 3.463 3.725 -0.262 RESID 546 (I): CA 66.242 66.242 65.580 0.662 RESID 546 (I): CB 38.328 38.328 38.208 0.120 RESID 546 (I): H 7.830 7.830 8.071 -0.241 RESID 547 (M): N 117.942 117.942 118.757 -0.815 RESID 547 (M): HA 4.498 4.498 4.239 0.259 RESID 547 (M): CA 56.982 56.982 59.775 -2.792 RESID 547 (M): CB 30.197 30.197 32.310 -2.113 RESID 547 (M): H 8.524 8.524 8.295 0.229 RESID 548 (D): N 119.475 119.475 119.714 -0.239 RESID 548 (D): HA 4.497 4.497 4.258 0.239 RESID 548 (D): CA 57.493 57.493 58.132 -0.639 RESID 548 (D): CB 39.350 39.350 40.445 -1.095 RESID 548 (D): H 8.820 8.820 7.661 1.159 RESID 549 (N): N 116.905 116.905 117.979 -1.074 RESID 549 (N): HA 4.141 4.141 4.435 -0.294 RESID 549 (N): CA 57.493 57.493 56.372 1.121 RESID 549 (N): CB 41.139 41.139 38.562 2.577 RESID 549 (N): H 7.443 7.443 7.818 -0.375 RESID 550 (F): N 115.303 115.303 121.287 -5.984 RESID 550 (F): HA 4.384 4.384 4.330 0.054 RESID 550 (F): CA 60.815 60.815 60.937 -0.122 RESID 550 (F): CB 39.409 39.409 38.946 0.463 RESID 550 (F): H 7.283 7.283 7.718 -0.435 RESID 551 (L): N 117.577 117.577 115.237 2.340 RESID 551 (L): HA 4.313 4.313 4.101 0.212 RESID 551 (L): CA 56.471 56.471 57.449 -0.978 RESID 551 (L): CB 43.183 43.183 41.848 1.335 RESID 551 (L): H 8.274 8.274 8.438 -0.164 RESID 552 (E): N 115.846 115.846 116.746 -0.900 RESID 552 (E): HA 3.942 3.942 4.340 -0.398 RESID 552 (E): CA 59.282 59.282 56.947 2.335 RESID 552 (E): CB 29.103 29.103 30.418 -1.315 RESID 552 (E): H 8.161 8.161 7.461 0.700 RESID 553 (R): N 116.743 116.743 120.147 -3.404 RESID 553 (R): HA 4.574 4.574 3.914 0.660 RESID 553 (R): CA 55.960 55.960 56.280 -0.320 RESID 553 (R): CB 30.662 30.662 29.675 0.987 RESID 553 (R): H 6.884 6.884 8.398 -1.514 RESID 554 (T): N 110.707 110.707 114.328 -3.621 RESID 554 (T): HA 4.389 4.389 4.320 0.069 RESID 554 (T): CA 61.070 61.070 60.936 0.134 RESID 554 (T): CB 71.292 71.292 69.826 1.466 RESID 554 (T): H 8.620 8.620 7.705 0.915 RESID 555 (A): N 122.620 122.620 125.147 -2.527 RESID 555 (A): HA 4.096 4.096 3.956 0.140 RESID 555 (A): CA 55.354 55.354 54.567 0.787 RESID 555 (A): CB 18.127 18.127 18.004 0.123 RESID 555 (A): H 8.682 8.682 8.692 -0.010 RESID 556 (I): N 114.464 114.464 119.399 -4.935 RESID 556 (I): HA 3.889 3.889 3.601 0.288 RESID 556 (I): CA 63.370 63.370 63.281 0.090 RESID 556 (I): CB 38.073 38.073 37.486 0.587 RESID 556 (I): H 7.702 7.702 8.097 -0.395 RESID 557 (E): N 121.301 121.301 119.827 1.474 RESID 557 (E): HA 4.256 4.256 3.477 0.779 RESID 557 (E): CA 58.771 58.771 57.925 0.847 RESID 557 (E): CB 31.316 31.316 28.729 2.587 RESID 557 (E): H 7.545 7.545 7.910 -0.365 RESID 558 (L): N 118.899 118.899 115.211 3.688 RESID 558 (L): HA 4.062 4.062 4.046 0.016 RESID 558 (L): CA 58.004 58.004 56.180 1.824 RESID 558 (L): CB 42.417 42.417 41.546 0.871 RESID 558 (L): H 7.829 7.829 7.920 -0.091 RESID 562 (W): HA 4.366 4.366 4.412 -0.046 RESID 562 (W): CA 59.793 59.793 61.407 -1.615 RESID 562 (W): CB 28.874 28.874 29.755 -0.881 RESID 563 (V): HA 3.659 3.659 3.497 0.162 RESID 563 (V): CA 65.926 65.926 65.117 0.809 RESID 563 (V): CB 31.429 31.429 31.592 -0.163 RESID 564 (R): HA 4.273 4.273 4.046 0.227 RESID 564 (R): CA 56.982 56.982 59.760 -2.778 RESID 564 (R): CB 30.151 30.151 29.900 0.251 RESID 566 (L): HA 4.057 4.057 3.698 0.359 RESID 566 (L): CA 57.749 57.749 57.849 -0.100 RESID 566 (L): CB 41.139 41.139 41.080 0.059 RESID 567 (A): HA 4.004 4.004 3.993 0.011 RESID 567 (A): CA 54.427 54.427 55.111 -0.684 RESID 567 (A): CB 19.419 19.419 18.158 1.261 RESID 569 (A): N 123.940 123.940 122.114 1.826 RESID 569 (A): HA 3.741 3.741 3.904 -0.163 RESID 569 (A): CB 17.725 17.725 18.253 -0.528 RESID 570 (L): N 117.193 117.193 116.266 0.927 RESID 570 (L): HA 4.039 4.039 4.124 -0.085 RESID 570 (L): CA 57.749 57.749 56.439 1.310 RESID 570 (L): CB 41.906 41.906 41.608 0.298 RESID 570 (L): H 7.636 7.636 7.844 -0.208 RESID 573 (L): N 123.340 123.340 122.273 1.067 RESID 573 (L): HA 4.150 4.150 4.159 -0.009 RESID 573 (L): CA 57.757 57.757 57.519 0.238 RESID 573 (L): CB 42.417 42.417 42.284 0.133 RESID 573 (L): H 8.510 8.510 7.890 0.620 RESID 574 (Y): N 114.647 114.647 114.965 -0.318 RESID 574 (Y): H 7.510 7.510 7.568 -0.058 RESID 575 (M): N 123.163 123.163 120.830 2.333 RESID 575 (M): HA 4.363 4.363 4.332 0.031 RESID 575 (M): CA 55.449 55.449 56.973 -1.524 RESID 575 (M): CB 29.385 29.385 33.139 -3.754 RESID 575 (M): H 7.209 7.209 7.167 0.042 RESID 579 (E): N 123.708 123.708 121.443 2.265 RESID 579 (E): HA 4.402 4.402 3.906 0.496 RESID 579 (E): CA 57.749 57.749 58.538 -0.789 RESID 579 (E): CB 29.193 29.193 29.395 -0.202 RESID 579 (E): H 8.893 8.893 8.810 0.083 RESID 580 (Q): N 119.901 119.901 118.692 1.209 RESID 580 (Q): HA 4.231 4.231 4.246 -0.015 RESID 580 (Q): CA 58.200 58.200 58.965 -0.765 RESID 580 (Q): CB 29.385 29.385 28.035 1.350 RESID 580 (Q): H 7.768 7.768 8.386 -0.618 RESID 581 (V): N 118.005 118.005 119.640 -1.635 RESID 581 (V): HA 3.786 3.786 3.747 0.039 RESID 581 (V): CA 61.326 61.326 66.881 -5.555 RESID 581 (V): CB 34.495 34.495 31.495 3.000 RESID 581 (V): H 8.874 8.874 8.602 0.272 RESID 582 (D): N 123.700 123.700 120.296 3.404 RESID 582 (D): HA 4.161 4.161 4.185 -0.024 RESID 582 (D): CA 58.260 58.260 57.335 0.925 RESID 582 (D): CB 39.355 39.355 39.693 -0.338 RESID 582 (D): H 7.604 7.604 7.839 -0.235 RESID 583 (D): N 119.292 119.292 120.263 -0.971 RESID 583 (D): HA 4.546 4.546 4.420 0.126 RESID 583 (D): CA 54.938 54.938 57.072 -2.134 RESID 583 (D): CB 40.628 40.628 40.383 0.244 RESID 583 (D): H 8.376 8.376 7.798 0.578 RESID 584 (V): N 121.900 121.900 120.457 1.443 RESID 584 (V): HA 3.727 3.727 3.630 0.097 RESID 584 (V): CA 65.159 65.159 66.359 -1.200 RESID 584 (V): CB 31.429 31.429 31.440 -0.011 RESID 584 (V): H 7.732 7.732 7.514 0.218 RESID 585 (L): N 119.481 119.481 120.068 -0.587 RESID 585 (L): HA 3.879 3.879 3.704 0.175 RESID 585 (L): CA 57.493 57.493 58.539 -1.046 RESID 585 (L): CB 40.628 40.628 41.095 -0.467 RESID 585 (L): H 8.018 8.018 8.447 -0.429 RESID 586 (E): N 118.081 118.081 118.990 -0.909 RESID 586 (E): HA 4.283 4.283 3.807 0.476 RESID 586 (E): CA 55.704 55.704 59.798 -4.094 RESID 586 (E): CB 29.129 29.129 29.398 -0.269 RESID 586 (E): H 7.729 7.729 8.106 -0.377 RESID 587 (T): HA 3.882 3.882 3.907 -0.025 RESID 587 (T): CA 66.400 66.400 66.776 -0.376 RESID 587 (T): CB 68.288 68.288 68.619 -0.331 RESID 588 (I): HA 3.484 3.484 3.555 -0.071 RESID 588 (I): CA 64.025 64.025 64.655 -0.630 RESID 588 (I): CB 37.562 37.562 37.541 0.021 RESID 589 (S): HA 4.403 4.403 4.334 0.069 RESID 589 (S): CA 58.477 58.477 60.417 -1.940 RESID 589 (S): CB 63.314 63.314 63.849 -0.535 RESID 590 (A): N 121.916 121.916 124.187 -2.271 RESID 590 (A): HA 4.329 4.329 4.270 0.059 RESID 590 (A): CA 51.871 51.871 53.566 -1.695 RESID 590 (A): CB 19.324 19.324 19.410 -0.086 RESID 590 (A): H 7.097 7.097 7.785 -0.688 RESID 591 (I): N 119.802 119.802 116.148 3.654 RESID 591 (I): HA 4.175 4.175 4.159 0.016 RESID 591 (I): CA 61.070 61.070 60.695 0.375 RESID 591 (I): CB 38.584 38.584 38.383 0.201 RESID 591 (I): H 7.990 7.990 7.411 0.579 RESID 593 (H): HA 4.874 4.874 4.855 0.019 RESID 593 (H): CA 53.660 53.660 52.974 0.686 RESID 593 (H): CB 30.094 30.094 29.460 0.634 RESID 594 (P): HA 4.325 4.325 4.422 -0.097 RESID 594 (P): CA 63.355 63.355 64.083 -0.728 RESID 594 (P): CB 31.940 31.940 32.384 -0.444 RESID 595 (M): N 120.044 120.044 119.514 0.530 RESID 595 (M): H 8.232 8.232 8.026 0.206 RESID 596 (T): HA 3.558 3.558 4.050 -0.492 RESID 596 (T): CA 68.481 68.481 65.996 2.485 RESID 596 (T): CB 68.225 68.225 68.373 -0.148 RESID 597 (S): HA 3.998 3.998 3.940 0.058 RESID 597 (S): CA 61.070 61.070 61.701 -0.631 RESID 597 (S): CB 62.859 62.859 62.693 0.166 RESID 598 (A): HA 4.136 4.136 4.127 0.009 RESID 598 (A): CA 54.171 54.171 54.947 -0.776 RESID 598 (A): CB 18.141 18.141 18.410 -0.269 RESID 599 (I): HA 3.456 3.456 3.801 -0.345 RESID 599 (I): CA 66.181 66.181 64.462 1.719 RESID 599 (I): CB 37.802 37.802 37.740 0.061 RESID 600 (E): HA 3.658 3.658 4.032 -0.374 RESID 600 (E): CA 60.048 60.048 59.744 0.304 RESID 600 (E): CB 29.385 29.385 29.740 -0.355 RESID 601 (V): HA 3.735 3.735 3.780 -0.045 RESID 601 (V): CA 65.926 65.926 65.321 0.605 RESID 601 (V): CB 31.684 31.684 31.606 0.078 RESID 603 (V): HA 3.734 3.734 3.766 -0.032 RESID 603 (V): CA 65.415 65.415 65.047 0.368 RESID 603 (V): CB 31.684 31.684 31.016 0.668 RESID 604 (G): CA 47.272 47.272 46.343 0.929 RESID 606 (C): HA 4.827 4.827 4.312 0.515 RESID 606 (C): CA 54.938 54.938 58.024 -3.086 RESID 606 (C): CB 33.218 33.218 25.922 7.296 RESID 607 (A): HA 4.652 4.652 4.477 0.175 RESID 607 (A): CA 54.682 54.682 52.114 2.568 RESID 607 (A): CB 19.419 19.419 19.674 -0.254 N HA C CA CB H RESID 488 (A): ----- -0.193 ----- 0.028 0.643 ----- RESID 489 (A): ----- -0.185 ----- -0.323 0.270 ----- RESID 490 (I): ----- 0.509 ----- -2.429 1.542 ----- RESID 493 (L): ----- -0.173 ----- -0.269 0.208 ----- RESID 494 (G): ----- ----- ----- 0.855 ----- ----- RESID 496 (A): ----- -0.360 ----- 0.855 0.821 ----- RESID 497 (F): ----- 0.341 ----- 1.744 1.218 ----- RESID 498 (A): ----- 0.247 ----- 1.036 0.390 ----- RESID 500 (S): -1.940 0.110 ----- -0.121 2.706 0.678 RESID 501 (K): -1.091 0.155 ----- 0.165 ----- 1.174 RESID 502 (N): -1.666 -0.640 ----- 3.311 -1.602 -1.402 RESID 503 (D): 4.501 0.246 ----- 0.498 0.902 -0.141 RESID 504 (E): 3.299 -0.109 ----- 0.607 -1.294 0.246 RESID 505 (V): 1.142 -0.482 ----- -0.012 -1.253 0.337 RESID 506 (L): 2.880 -0.345 ----- 0.499 0.509 0.095 RESID 507 (G): -4.712 ----- ----- -0.590 ----- 0.216 RESID 508 (L): -2.417 -0.201 ----- -0.020 0.762 -0.156 RESID 509 (L): -8.055 0.347 ----- -3.090 0.264 -0.273 RESID 510 (L): 3.252 -0.179 ----- -1.245 -0.293 1.231 RESID 511 (P): ----- 0.071 ----- -0.896 0.162 ----- RESID 512 (I): 1.149 -0.434 ----- -0.135 -0.559 -0.737 RESID 513 (A): -2.193 -0.275 ----- 1.634 -0.737 -0.264 RESID 514 (A): -7.642 -0.327 ----- 0.422 0.331 -0.278 RESID 515 (S): 0.408 0.217 ----- -1.595 1.963 -0.691 RESID 516 (T): 5.005 -0.045 ----- -1.775 -2.130 0.174 RESID 517 (D): -0.589 -0.165 ----- -0.457 0.419 0.150 RESID 518 (L): 3.344 -0.404 ----- 0.592 -2.069 -0.421 RESID 519 (P): ----- -0.064 ----- 0.266 -0.469 ----- RESID 520 (I): -0.585 -0.045 ----- -0.640 -0.168 0.116 RESID 522 (T): 4.819 -0.655 ----- 0.948 -0.850 -0.976 RESID 523 (A): -2.061 -0.126 ----- 0.557 0.202 -0.865 RESID 524 (A): 0.432 -0.070 ----- -0.112 0.220 0.599 RESID 526 (A): ----- -0.157 ----- 0.448 0.237 ----- RESID 527 (S): ----- -0.397 ----- -1.512 -0.253 ----- RESID 528 (L): ----- 0.092 ----- -1.177 -0.272 ----- RESID 529 (A): ----- 0.288 ----- -3.073 0.565 ----- RESID 530 (L): ----- -0.466 ----- 0.459 0.212 ----- RESID 531 (A): -0.165 -0.348 ----- 0.913 1.422 0.901 RESID 533 (V): ----- 0.074 ----- 1.690 -0.958 ----- RESID 535 (V): 4.744 0.292 ----- -2.635 -0.544 -0.913 RESID 536 (G): 6.777 ----- ----- 0.098 ----- -0.724 RESID 537 (T): 4.794 -0.304 ----- 2.166 1.058 0.354 RESID 538 (C): -4.746 -0.382 ----- ----- 6.682 0.216 RESID 539 (N): -7.900 -0.557 ----- 2.638 0.238 -1.567 RESID 540 (G): 9.119 ----- ----- 1.665 ----- 0.725 RESID 541 (D): 1.301 0.147 ----- 1.110 -0.741 -0.669 RESID 542 (I): 3.288 -0.304 ----- -0.111 -0.352 0.180 RESID 543 (T): 0.153 -0.547 ----- 1.560 -0.141 -0.133 RESID 544 (T): -1.323 -0.264 ----- -0.316 0.200 0.219 RESID 545 (S): -1.412 -0.095 ----- 0.259 -0.306 -0.075 RESID 546 (I): -1.008 -0.262 ----- 0.662 0.120 -0.241 RESID 547 (M): -0.815 0.259 ----- -2.792 -2.113 0.229 RESID 548 (D): -0.239 0.239 ----- -0.639 -1.095 1.159 RESID 549 (N): -1.074 -0.294 ----- 1.121 2.577 -0.375 RESID 550 (F): -5.984 0.054 ----- -0.122 0.463 -0.435 RESID 551 (L): 2.340 0.212 ----- -0.978 1.335 -0.164 RESID 552 (E): -0.900 -0.398 ----- 2.335 -1.315 0.700 RESID 553 (R): -3.404 0.660 ----- -0.320 0.987 -1.514 RESID 554 (T): -3.621 0.069 ----- 0.134 1.466 0.915 RESID 555 (A): -2.527 0.140 ----- 0.787 0.123 -0.010 RESID 556 (I): -4.935 0.288 ----- 0.090 0.587 -0.395 RESID 557 (E): 1.474 0.779 ----- 0.847 2.587 -0.365 RESID 558 (L): 3.688 0.016 ----- 1.824 0.871 -0.091 RESID 562 (W): ----- -0.046 ----- -1.615 -0.881 ----- RESID 563 (V): ----- 0.162 ----- 0.809 -0.163 ----- RESID 564 (R): ----- 0.227 ----- -2.778 0.251 ----- RESID 566 (L): ----- 0.359 ----- -0.100 0.059 ----- RESID 567 (A): ----- 0.011 ----- -0.684 1.261 ----- RESID 569 (A): 1.826 -0.163 ----- ----- -0.528 ----- RESID 570 (L): 0.927 -0.085 ----- 1.310 0.298 -0.208 RESID 573 (L): 1.067 -0.009 ----- 0.238 0.133 0.620 RESID 574 (Y): -0.318 ----- ----- ----- ----- -0.058 RESID 575 (M): 2.333 0.031 ----- -1.524 -3.754 0.042 RESID 579 (E): 2.265 0.496 ----- -0.789 -0.202 0.083 RESID 580 (Q): 1.209 -0.015 ----- -0.765 1.350 -0.618 RESID 581 (V): -1.635 0.039 ----- -5.555 3.000 0.272 RESID 582 (D): 3.404 -0.024 ----- 0.925 -0.338 -0.235 RESID 583 (D): -0.971 0.126 ----- -2.134 0.244 0.578 RESID 584 (V): 1.443 0.097 ----- -1.200 -0.011 0.218 RESID 585 (L): -0.587 0.175 ----- -1.046 -0.467 -0.429 RESID 586 (E): -0.909 0.476 ----- -4.094 -0.269 -0.377 RESID 587 (T): ----- -0.025 ----- -0.376 -0.331 ----- RESID 588 (I): ----- -0.071 ----- -0.630 0.021 ----- RESID 589 (S): ----- 0.069 ----- -1.940 -0.535 ----- RESID 590 (A): -2.271 0.059 ----- -1.695 -0.086 -0.688 RESID 591 (I): 3.654 0.016 ----- 0.375 0.201 0.579 RESID 593 (H): ----- 0.019 ----- 0.686 0.634 ----- RESID 594 (P): ----- -0.097 ----- -0.728 -0.444 ----- RESID 595 (M): 0.530 ----- ----- ----- ----- 0.206 RESID 596 (T): ----- -0.492 ----- 2.485 -0.148 ----- RESID 597 (S): ----- 0.058 ----- -0.631 0.166 ----- RESID 598 (A): ----- 0.009 ----- -0.776 -0.269 ----- RESID 599 (I): ----- -0.345 ----- 1.719 0.061 ----- RESID 600 (E): ----- -0.374 ----- 0.304 -0.355 ----- RESID 601 (V): ----- -0.045 ----- 0.605 0.078 ----- RESID 603 (V): ----- -0.032 ----- 0.368 0.668 ----- RESID 604 (G): ----- ----- ----- 0.929 ----- ----- RESID 606 (C): ----- 0.515 ----- -3.086 7.296 ----- RESID 607 (A): ----- 0.175 ----- 2.568 -0.254 ----- DATA CS_STAT_INFO N RMS: 3.399 ppm Count: 63 Average Difference: -0.109 +/- 3.425 ppm DATA CS_STAT_INFO HA RMS: 0.285 ppm Count: 103 Average Difference: 0.023 +/- 0.285 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.510 ppm Count: 96 Average Difference: 0.113 +/- 1.513 ppm DATA CS_STAT_INFO CB RMS: 1.459 ppm Count: 92 Average Difference: -0.247 +/- 1.446 ppm DATA CS_STAT_INFO HN RMS: 0.612 ppm Count: 62 Average Difference: 0.053 +/- 0.615 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.426 0.125 RESID 484 (K): CA 55.960 55.960 56.333 -0.373 RESID 484 (K): CB 32.962 32.962 32.508 0.455 RESID 488 (A): HA 3.926 3.926 3.992 -0.066 RESID 488 (A): CA 54.682 54.682 54.606 0.076 RESID 488 (A): CB 18.652 18.652 18.050 0.602 RESID 489 (A): HA 3.910 3.910 4.097 -0.187 RESID 489 (A): CA 54.563 54.563 54.920 -0.357 RESID 489 (A): CB 18.733 18.733 18.300 0.433 RESID 490 (I): HA 4.120 4.120 3.748 0.372 RESID 490 (I): CA 61.752 61.752 62.965 -1.213 RESID 490 (I): CB 38.584 38.584 36.403 2.181 RESID 493 (L): HA 4.293 4.293 3.846 0.447 RESID 493 (L): CA 55.121 55.121 57.743 -2.622 RESID 493 (L): CB 42.180 42.180 41.634 0.546 RESID 494 (G): CA 47.527 47.527 46.799 0.728 RESID 496 (A): HA 4.034 4.034 4.093 -0.059 RESID 496 (A): CA 55.704 55.704 54.387 1.317 RESID 496 (A): CB 19.830 19.830 18.850 0.980 RESID 497 (F): HA 4.621 4.621 4.080 0.541 RESID 497 (F): CA 57.493 57.493 58.280 -0.787 RESID 497 (F): CB 38.584 38.584 37.114 1.470 RESID 498 (A): HA 3.822 3.822 4.029 -0.207 RESID 498 (A): CA 54.735 54.735 52.979 1.756 RESID 498 (A): CB 18.397 18.397 18.094 0.303 RESID 500 (S): N 113.984 113.984 113.733 0.251 RESID 500 (S): HA 4.200 4.200 4.430 -0.230 RESID 500 (S): CA 60.559 60.559 58.820 1.739 RESID 500 (S): CB 65.159 65.159 63.803 1.356 RESID 500 (S): H 8.124 8.124 7.741 0.383 RESID 501 (K): N 118.485 118.485 120.514 -2.029 RESID 501 (K): HA 4.276 4.276 4.494 -0.218 RESID 501 (K): CA 55.960 55.960 56.142 -0.182 RESID 501 (K): H 8.419 8.419 8.343 0.076 RESID 502 (N): N 115.874 115.874 115.375 0.499 RESID 502 (N): HA 4.275 4.275 4.593 -0.318 RESID 502 (N): CA 55.449 55.449 54.019 1.430 RESID 502 (N): CB 39.861 39.861 36.858 3.002 RESID 502 (N): H 6.247 6.247 8.498 -2.251 RESID 503 (D): N 127.293 127.293 119.585 7.708 RESID 503 (D): HA 4.551 4.551 4.698 -0.147 RESID 503 (D): CA 56.982 56.982 57.267 -0.285 RESID 503 (D): CB 41.395 41.395 40.698 0.697 RESID 503 (D): H 8.734 8.734 8.399 0.335 RESID 504 (E): N 123.432 123.432 120.606 2.826 RESID 504 (E): HA 4.094 4.094 4.057 0.037 RESID 504 (E): CA 59.282 59.282 59.432 -0.150 RESID 504 (E): CB 28.618 28.618 29.298 -0.680 RESID 504 (E): H 8.208 8.208 8.521 -0.313 RESID 505 (V): N 121.171 121.171 119.623 1.548 RESID 505 (V): HA 3.284 3.284 3.567 -0.283 RESID 505 (V): CA 66.547 66.547 65.599 0.948 RESID 505 (V): CB 30.918 30.918 31.460 -0.542 RESID 505 (V): H 8.343 8.343 7.654 0.689 RESID 506 (L): N 120.468 120.468 118.996 1.472 RESID 506 (L): HA 3.956 3.956 3.980 -0.024 RESID 506 (L): CA 58.667 58.667 57.707 0.960 RESID 506 (L): CB 41.139 41.139 41.615 -0.476 RESID 506 (L): H 7.677 7.677 7.633 0.044 RESID 507 (G): N 102.846 102.846 106.941 -4.095 RESID 507 (G): CA 46.428 46.428 47.067 -0.639 RESID 507 (G): H 7.864 7.864 7.922 -0.058 RESID 508 (L): N 119.101 119.101 121.679 -2.578 RESID 508 (L): HA 4.209 4.209 4.452 -0.243 RESID 508 (L): CA 56.471 56.471 56.479 -0.008 RESID 508 (L): CB 43.362 43.362 42.242 1.120 RESID 508 (L): H 7.368 7.368 7.327 0.041 RESID 509 (L): N 112.199 112.199 119.547 -7.348 RESID 509 (L): HA 4.387 4.387 3.906 0.481 RESID 509 (L): CA 55.073 55.073 58.239 -3.166 RESID 509 (L): CB 42.111 42.111 41.561 0.550 RESID 509 (L): H 8.043 8.043 8.360 -0.317 RESID 510 (L): N 124.597 124.597 120.384 4.213 RESID 510 (L): HA 3.986 3.986 4.078 -0.092 RESID 510 (L): CA 59.537 59.537 60.173 -0.636 RESID 510 (L): CB 38.809 38.809 39.102 -0.294 RESID 510 (L): H 9.023 9.023 7.465 1.558 RESID 511 (P): HA 4.188 4.188 4.108 0.080 RESID 511 (P): CA 65.159 65.159 66.065 -0.906 RESID 511 (P): CB 31.173 31.173 31.157 0.017 RESID 512 (I): N 116.144 116.144 115.395 0.749 RESID 512 (I): HA 3.555 3.555 4.000 -0.445 RESID 512 (I): CA 63.626 63.626 63.414 0.212 RESID 512 (I): CB 37.562 37.562 37.836 -0.274 RESID 512 (I): H 6.740 6.740 7.489 -0.749 RESID 513 (A): N 120.058 120.058 122.287 -2.229 RESID 513 (A): HA 4.001 4.001 4.207 -0.206 RESID 513 (A): CA 54.684 54.684 53.171 1.513 RESID 513 (A): CB 17.961 17.961 18.453 -0.492 RESID 513 (A): H 7.742 7.742 8.104 -0.362 RESID 514 (A): N 112.305 112.305 119.693 -7.388 RESID 514 (A): HA 4.043 4.043 4.213 -0.170 RESID 514 (A): CA 51.908 51.908 51.354 0.554 RESID 514 (A): CB 19.430 19.430 18.462 0.968 RESID 514 (A): H 7.900 7.900 7.837 0.063 RESID 515 (S): N 113.093 113.093 113.184 -0.091 RESID 515 (S): HA 4.372 4.372 4.109 0.263 RESID 515 (S): CA 57.781 57.781 59.080 -1.299 RESID 515 (S): CB 63.115 63.115 62.187 0.928 RESID 515 (S): H 7.103 7.103 7.672 -0.569 RESID 516 (T): N 115.846 115.846 111.519 4.327 RESID 516 (T): HA 4.187 4.187 4.273 -0.086 RESID 516 (T): CA 62.093 62.093 63.514 -1.421 RESID 516 (T): CB 67.714 67.714 69.779 -2.066 RESID 516 (T): H 8.161 8.161 8.282 -0.121 RESID 517 (D): N 118.302 118.302 118.640 -0.338 RESID 517 (D): HA 4.574 4.574 4.655 -0.081 RESID 517 (D): CA 54.171 54.171 54.627 -0.456 RESID 517 (D): CB 41.139 41.139 41.111 0.028 RESID 517 (D): H 8.295 8.295 8.332 -0.037 RESID 518 (L): N 121.136 121.136 117.384 3.752 RESID 518 (L): HA 4.531 4.531 4.947 -0.416 RESID 518 (L): CA 53.050 53.050 51.202 1.848 RESID 518 (L): CB 40.884 40.884 43.245 -2.361 RESID 518 (L): H 7.150 7.150 7.369 -0.219 RESID 519 (P): HA 4.385 4.385 4.241 0.144 RESID 519 (P): CA 63.115 63.115 62.782 0.333 RESID 519 (P): CB 32.195 32.195 32.280 -0.085 RESID 520 (I): N 121.919 121.919 116.632 5.287 RESID 520 (I): HA 3.760 3.760 4.090 -0.330 RESID 520 (I): CA 63.881 63.881 63.224 0.658 RESID 520 (I): CB 37.817 37.817 37.810 0.007 RESID 520 (I): H 8.655 8.655 8.185 0.470 RESID 522 (T): N 114.698 114.698 111.227 3.471 RESID 522 (T): HA 3.647 3.647 3.994 -0.347 RESID 522 (T): CA 65.670 65.670 65.519 0.151 RESID 522 (T): CB 68.481 68.481 67.887 0.594 RESID 522 (T): H 6.636 6.636 7.981 -1.345 RESID 523 (A): N 122.860 122.860 123.599 -0.739 RESID 523 (A): HA 3.940 3.940 3.922 0.018 RESID 523 (A): CA 55.415 55.415 54.802 0.613 RESID 523 (A): CB 18.392 18.392 18.117 0.275 RESID 523 (A): H 7.251 7.251 7.308 -0.057 RESID 524 (A): N 121.541 121.541 122.090 -0.549 RESID 524 (A): HA 3.933 3.933 3.854 0.079 RESID 524 (A): CA 55.193 55.193 55.372 -0.179 RESID 524 (A): CB 18.652 18.652 18.377 0.276 RESID 524 (A): H 9.218 9.218 8.443 0.775 RESID 526 (A): HA 3.886 3.886 4.099 -0.213 RESID 526 (A): CA 55.544 55.544 55.292 0.252 RESID 526 (A): CB 18.113 18.113 17.895 0.218 RESID 527 (S): HA 3.932 3.932 4.108 -0.176 RESID 527 (S): CA 60.304 60.304 62.936 -2.632 RESID 527 (S): CB 62.859 62.859 62.996 -0.137 RESID 528 (L): HA 4.030 4.030 4.001 0.029 RESID 528 (L): CA 57.252 57.252 58.111 -0.859 RESID 528 (L): CB 41.555 41.555 41.741 -0.186 RESID 529 (A): HA 4.312 4.312 4.007 0.305 RESID 529 (A): CA 52.127 52.127 55.162 -3.035 RESID 529 (A): CB 18.908 18.908 18.490 0.418 RESID 530 (L): HA 3.931 3.931 4.099 -0.168 RESID 530 (L): CA 57.493 57.493 58.160 -0.667 RESID 530 (L): CB 42.161 42.161 41.635 0.526 RESID 531 (A): N 121.603 121.603 120.554 1.049 RESID 531 (A): HA 3.874 3.874 3.938 -0.064 RESID 531 (A): CA 55.704 55.704 55.308 0.396 RESID 531 (A): CB 19.842 19.842 18.053 1.789 RESID 531 (A): H 8.675 8.675 7.868 0.807 RESID 533 (V): HA 4.073 4.073 3.954 0.119 RESID 533 (V): CA 66.437 66.437 65.404 1.033 RESID 533 (V): CB 31.684 31.684 32.516 -0.832 RESID 535 (V): N 125.207 125.207 119.443 5.764 RESID 535 (V): HA 4.047 4.047 3.773 0.274 RESID 535 (V): CA 62.093 62.093 63.976 -1.883 RESID 535 (V): CB 30.918 30.918 31.767 -0.849 RESID 535 (V): H 6.624 6.624 7.444 -0.820 RESID 536 (G): N 116.145 116.145 106.626 9.519 RESID 536 (G): CA 45.994 45.994 45.243 0.751 RESID 536 (G): H 7.749 7.749 8.167 -0.418 RESID 537 (T): N 116.707 116.707 113.832 2.875 RESID 537 (T): HA 4.262 4.262 4.540 -0.278 RESID 537 (T): CA 62.604 62.604 61.368 1.236 RESID 537 (T): CB 72.058 72.058 70.486 1.572 RESID 537 (T): H 7.962 7.962 7.866 0.096 RESID 538 (C): N 114.912 114.912 118.628 -3.716 RESID 538 (C): HA 4.308 4.308 4.845 -0.537 RESID 538 (C): CB 36.284 36.284 30.067 6.217 RESID 538 (C): H 8.598 8.598 8.447 0.151 RESID 539 (N): N 114.935 114.935 118.625 -3.690 RESID 539 (N): HA 4.121 4.121 4.815 -0.694 RESID 539 (N): CA 56.215 56.215 53.703 2.512 RESID 539 (N): CB 40.628 40.628 41.081 -0.453 RESID 539 (N): H 6.886 6.886 8.406 -1.520 RESID 540 (G): N 120.207 120.207 110.016 10.191 RESID 540 (G): CA 47.527 47.527 46.064 1.463 RESID 540 (G): H 9.345 9.345 8.576 0.769 RESID 541 (D): N 123.940 123.940 121.617 2.323 RESID 541 (D): HA 4.442 4.442 4.308 0.134 RESID 541 (D): CA 57.493 57.493 56.407 1.086 RESID 541 (D): CB 39.861 39.861 40.047 -0.186 RESID 541 (D): H 7.768 7.768 8.846 -1.078 RESID 542 (I): N 121.748 121.748 119.165 2.583 RESID 542 (I): HA 3.423 3.423 3.643 -0.220 RESID 542 (I): CA 64.903 64.903 64.771 0.132 RESID 542 (I): CB 37.562 37.562 37.750 -0.188 RESID 542 (I): H 8.866 8.866 7.257 1.609 RESID 543 (T): N 117.103 117.103 115.908 1.195 RESID 543 (T): HA 3.535 3.535 4.100 -0.565 RESID 543 (T): CA 68.481 68.481 66.637 1.844 RESID 543 (T): CB 68.481 68.481 68.350 0.131 RESID 543 (T): H 8.047 8.047 8.005 0.042 RESID 544 (T): N 117.176 117.176 119.176 -2.000 RESID 544 (T): HA 3.749 3.749 3.935 -0.186 RESID 544 (T): CA 66.692 66.692 67.309 -0.617 RESID 544 (T): CB 68.736 68.736 68.270 0.466 RESID 544 (T): H 8.240 8.240 7.905 0.335 RESID 545 (S): N 117.103 117.103 117.699 -0.596 RESID 545 (S): HA 4.165 4.165 4.146 0.019 RESID 545 (S): CA 62.348 62.348 61.880 0.468 RESID 545 (S): CB 62.348 62.348 62.709 -0.361 RESID 545 (S): H 7.407 7.407 7.660 -0.253 RESID 546 (I): N 122.380 122.380 123.402 -1.022 RESID 546 (I): HA 3.463 3.463 3.700 -0.237 RESID 546 (I): CA 66.242 66.242 65.320 0.922 RESID 546 (I): CB 38.328 38.328 38.000 0.328 RESID 546 (I): H 7.830 7.830 7.476 0.354 RESID 547 (M): N 117.942 117.942 119.489 -1.547 RESID 547 (M): HA 4.498 4.498 4.125 0.373 RESID 547 (M): CA 56.982 56.982 59.596 -2.614 RESID 547 (M): CB 30.197 30.197 32.352 -2.155 RESID 547 (M): H 8.524 8.524 8.492 0.032 RESID 548 (D): N 119.475 119.475 119.334 0.141 RESID 548 (D): HA 4.497 4.497 4.220 0.277 RESID 548 (D): CA 57.493 57.493 57.947 -0.454 RESID 548 (D): CB 39.350 39.350 40.173 -0.823 RESID 548 (D): H 8.820 8.820 8.014 0.806 RESID 549 (N): N 116.905 116.905 118.405 -1.500 RESID 549 (N): HA 4.141 4.141 4.427 -0.286 RESID 549 (N): CA 57.493 57.493 56.413 1.079 RESID 549 (N): CB 41.139 41.139 38.686 2.453 RESID 549 (N): H 7.443 7.443 7.780 -0.337 RESID 550 (F): N 115.303 115.303 118.516 -3.213 RESID 550 (F): HA 4.384 4.384 4.168 0.216 RESID 550 (F): CA 60.815 60.815 61.752 -0.937 RESID 550 (F): CB 39.409 39.409 38.960 0.449 RESID 550 (F): H 7.283 7.283 8.033 -0.750 RESID 551 (L): N 117.577 117.577 117.520 0.057 RESID 551 (L): HA 4.313 4.313 4.111 0.202 RESID 551 (L): CA 56.471 56.471 57.131 -0.660 RESID 551 (L): CB 43.183 43.183 41.760 1.423 RESID 551 (L): H 8.274 8.274 7.813 0.461 RESID 552 (E): N 115.846 115.846 118.081 -2.235 RESID 552 (E): HA 3.942 3.942 4.206 -0.264 RESID 552 (E): CA 59.282 59.282 56.413 2.869 RESID 552 (E): CB 29.103 29.103 29.922 -0.819 RESID 552 (E): H 8.161 8.161 8.012 0.149 RESID 553 (R): N 116.743 116.743 120.910 -4.167 RESID 553 (R): HA 4.574 4.574 4.075 0.499 RESID 553 (R): CA 55.960 55.960 57.046 -1.086 RESID 553 (R): CB 30.662 30.662 29.458 1.204 RESID 553 (R): H 6.884 6.884 7.690 -0.806 RESID 554 (T): N 110.707 110.707 120.472 -9.765 RESID 554 (T): HA 4.389 4.389 4.413 -0.024 RESID 554 (T): CA 61.070 61.070 61.874 -0.804 RESID 554 (T): CB 71.292 71.292 69.947 1.345 RESID 554 (T): H 8.620 8.620 7.899 0.721 RESID 555 (A): N 122.620 122.620 125.327 -2.707 RESID 555 (A): HA 4.096 4.096 4.125 -0.029 RESID 555 (A): CA 55.354 55.354 54.393 0.961 RESID 555 (A): CB 18.127 18.127 18.640 -0.513 RESID 555 (A): H 8.682 8.682 8.634 0.048 RESID 556 (I): N 114.464 114.464 118.234 -3.770 RESID 556 (I): HA 3.889 3.889 3.668 0.221 RESID 556 (I): CA 63.370 63.370 62.352 1.018 RESID 556 (I): CB 38.073 38.073 37.605 0.468 RESID 556 (I): H 7.702 7.702 7.913 -0.211 RESID 557 (E): N 121.301 121.301 120.947 0.354 RESID 557 (E): HA 4.256 4.256 4.177 0.079 RESID 557 (E): CA 58.771 58.771 59.102 -0.331 RESID 557 (E): CB 31.316 31.316 28.988 2.328 RESID 557 (E): H 7.545 7.545 7.777 -0.232 RESID 558 (L): N 118.899 118.899 115.712 3.187 RESID 558 (L): HA 4.062 4.062 4.308 -0.246 RESID 558 (L): CA 58.004 58.004 56.015 1.989 RESID 558 (L): CB 42.417 42.417 41.605 0.812 RESID 558 (L): H 7.829 7.829 7.711 0.118 RESID 562 (W): HA 4.366 4.366 4.440 -0.074 RESID 562 (W): CA 59.793 59.793 60.541 -0.748 RESID 562 (W): CB 28.874 28.874 29.021 -0.147 RESID 563 (V): HA 3.659 3.659 2.552 1.107 RESID 563 (V): CA 65.926 65.926 64.756 1.170 RESID 563 (V): CB 31.429 31.429 30.989 0.440 RESID 564 (R): HA 4.273 4.273 3.806 0.467 RESID 564 (R): CA 56.982 56.982 59.756 -2.774 RESID 564 (R): CB 30.151 30.151 29.578 0.573 RESID 566 (L): HA 4.057 4.057 3.987 0.070 RESID 566 (L): CA 57.749 57.749 57.887 -0.138 RESID 566 (L): CB 41.139 41.139 41.490 -0.351 RESID 567 (A): HA 4.004 4.004 4.231 -0.227 RESID 567 (A): CA 54.427 54.427 54.982 -0.555 RESID 567 (A): CB 19.419 19.419 18.405 1.014 RESID 569 (A): N 123.940 123.940 122.424 1.516 RESID 569 (A): HA 3.741 3.741 4.082 -0.341 RESID 569 (A): CB 17.725 17.725 18.207 -0.482 RESID 570 (L): N 117.193 117.193 118.173 -0.980 RESID 570 (L): HA 4.039 4.039 4.007 0.032 RESID 570 (L): CA 57.749 57.749 57.389 0.360 RESID 570 (L): CB 41.906 41.906 41.943 -0.037 RESID 570 (L): H 7.636 7.636 7.686 -0.050 RESID 573 (L): N 123.340 123.340 122.603 0.737 RESID 573 (L): HA 4.150 4.150 3.875 0.275 RESID 573 (L): CA 57.757 57.757 57.661 0.096 RESID 573 (L): CB 42.417 42.417 41.286 1.131 RESID 573 (L): H 8.510 8.510 7.814 0.696 RESID 574 (Y): N 114.647 114.647 114.880 -0.233 RESID 574 (Y): H 7.510 7.510 7.214 0.296 RESID 575 (M): N 123.163 123.163 117.085 6.078 RESID 575 (M): HA 4.363 4.363 3.996 0.367 RESID 575 (M): CA 55.449 55.449 58.488 -3.039 RESID 575 (M): CB 29.385 29.385 31.768 -2.383 RESID 575 (M): H 7.209 7.209 8.196 -0.987 RESID 579 (E): N 123.708 123.708 120.480 3.228 RESID 579 (E): HA 4.402 4.402 3.905 0.497 RESID 579 (E): CA 57.749 57.749 60.263 -2.514 RESID 579 (E): CB 29.193 29.193 29.291 -0.098 RESID 579 (E): H 8.893 8.893 8.753 0.140 RESID 580 (Q): N 119.901 119.901 118.138 1.763 RESID 580 (Q): HA 4.231 4.231 3.946 0.285 RESID 580 (Q): CA 58.200 58.200 58.578 -0.378 RESID 580 (Q): CB 29.385 29.385 28.367 1.018 RESID 580 (Q): H 7.768 7.768 8.167 -0.399 RESID 581 (V): N 118.005 118.005 118.633 -0.628 RESID 581 (V): HA 3.786 3.786 3.413 0.373 RESID 581 (V): CA 61.326 61.326 66.043 -4.717 RESID 581 (V): CB 34.495 34.495 31.109 3.386 RESID 581 (V): H 8.874 8.874 7.322 1.552 RESID 582 (D): N 123.700 123.700 120.621 3.079 RESID 582 (D): HA 4.161 4.161 4.337 -0.176 RESID 582 (D): CA 58.260 58.260 57.462 0.798 RESID 582 (D): CB 39.355 39.355 40.712 -1.357 RESID 582 (D): H 7.604 7.604 8.510 -0.906 RESID 583 (D): N 119.292 119.292 120.570 -1.278 RESID 583 (D): HA 4.546 4.546 4.699 -0.153 RESID 583 (D): CA 54.938 54.938 57.457 -2.519 RESID 583 (D): CB 40.628 40.628 41.043 -0.415 RESID 583 (D): H 8.376 8.376 7.654 0.722 RESID 584 (V): N 121.900 121.900 119.801 2.099 RESID 584 (V): HA 3.727 3.727 3.658 0.069 RESID 584 (V): CA 65.159 65.159 66.165 -1.006 RESID 584 (V): CB 31.429 31.429 31.252 0.177 RESID 584 (V): H 7.732 7.732 7.820 -0.088 RESID 585 (L): N 119.481 119.481 119.690 -0.209 RESID 585 (L): HA 3.879 3.879 3.741 0.138 RESID 585 (L): CA 57.493 57.493 58.136 -0.643 RESID 585 (L): CB 40.628 40.628 41.426 -0.798 RESID 585 (L): H 8.018 8.018 7.651 0.367 RESID 586 (E): N 118.081 118.081 118.509 -0.428 RESID 586 (E): HA 4.283 4.283 3.847 0.436 RESID 586 (E): CA 55.704 55.704 59.582 -3.878 RESID 586 (E): CB 29.129 29.129 29.337 -0.208 RESID 586 (E): H 7.729 7.729 7.869 -0.140 RESID 587 (T): HA 3.882 3.882 4.035 -0.153 RESID 587 (T): CA 66.400 66.400 66.279 0.121 RESID 587 (T): CB 68.288 68.288 68.335 -0.047 RESID 588 (I): HA 3.484 3.484 4.028 -0.544 RESID 588 (I): CA 64.025 64.025 63.912 0.113 RESID 588 (I): CB 37.562 37.562 37.705 -0.143 RESID 589 (S): HA 4.403 4.403 4.511 -0.108 RESID 589 (S): CA 58.477 58.477 61.215 -2.739 RESID 589 (S): CB 63.314 63.314 63.308 0.006 RESID 590 (A): N 121.916 121.916 122.219 -0.303 RESID 590 (A): HA 4.329 4.329 4.240 0.089 RESID 590 (A): CA 51.871 51.871 53.737 -1.866 RESID 590 (A): CB 19.324 19.324 19.611 -0.287 RESID 590 (A): H 7.097 7.097 7.384 -0.287 RESID 591 (I): N 119.802 119.802 120.444 -0.642 RESID 591 (I): HA 4.175 4.175 4.312 -0.137 RESID 591 (I): CA 61.070 61.070 60.949 0.121 RESID 591 (I): CB 38.584 38.584 39.284 -0.700 RESID 591 (I): H 7.990 7.990 7.335 0.655 RESID 593 (H): HA 4.874 4.874 4.826 0.048 RESID 593 (H): CA 53.660 53.660 54.933 -1.273 RESID 593 (H): CB 30.094 30.094 29.761 0.333 RESID 594 (P): HA 4.325 4.325 4.155 0.170 RESID 594 (P): CA 63.355 63.355 65.871 -2.516 RESID 594 (P): CB 31.940 31.940 31.928 0.012 RESID 595 (M): N 120.044 120.044 114.962 5.082 RESID 595 (M): H 8.232 8.232 8.314 -0.082 RESID 596 (T): HA 3.558 3.558 3.873 -0.315 RESID 596 (T): CA 68.481 68.481 67.030 1.451 RESID 596 (T): CB 68.225 68.225 68.084 0.141 RESID 597 (S): HA 3.998 3.998 4.322 -0.324 RESID 597 (S): CA 61.070 61.070 61.615 -0.545 RESID 597 (S): CB 62.859 62.859 62.985 -0.126 RESID 598 (A): HA 4.136 4.136 4.098 0.038 RESID 598 (A): CA 54.171 54.171 54.805 -0.634 RESID 598 (A): CB 18.141 18.141 18.216 -0.075 RESID 599 (I): HA 3.456 3.456 3.551 -0.095 RESID 599 (I): CA 66.181 66.181 64.879 1.302 RESID 599 (I): CB 37.802 37.802 37.731 0.071 RESID 600 (E): HA 3.658 3.658 3.938 -0.280 RESID 600 (E): CA 60.048 60.048 59.681 0.367 RESID 600 (E): CB 29.385 29.385 29.451 -0.066 RESID 601 (V): HA 3.735 3.735 3.791 -0.056 RESID 601 (V): CA 65.926 65.926 65.327 0.599 RESID 601 (V): CB 31.684 31.684 31.755 -0.071 RESID 603 (V): HA 3.734 3.734 3.715 0.019 RESID 603 (V): CA 65.415 65.415 65.336 0.079 RESID 603 (V): CB 31.684 31.684 31.217 0.467 RESID 604 (G): CA 47.272 47.272 46.636 0.635 RESID 606 (C): HA 4.827 4.827 4.303 0.524 RESID 606 (C): CA 54.938 54.938 59.284 -4.346 RESID 606 (C): CB 33.218 33.218 25.450 7.768 RESID 607 (A): HA 4.652 4.652 4.492 0.160 RESID 607 (A): CA 54.682 54.682 51.912 2.770 RESID 607 (A): CB 19.419 19.419 20.222 -0.803 N HA C CA CB H RESID 488 (A): ----- -0.066 ----- 0.076 0.602 ----- RESID 489 (A): ----- -0.187 ----- -0.357 0.433 ----- RESID 490 (I): ----- 0.372 ----- -1.213 2.181 ----- RESID 493 (L): ----- 0.447 ----- -2.622 0.546 ----- RESID 494 (G): ----- ----- ----- 0.728 ----- ----- RESID 496 (A): ----- -0.059 ----- 1.317 0.980 ----- RESID 497 (F): ----- 0.541 ----- -0.787 1.470 ----- RESID 498 (A): ----- -0.207 ----- 1.756 0.303 ----- RESID 500 (S): 0.251 -0.230 ----- 1.739 1.356 0.383 RESID 501 (K): -2.029 -0.218 ----- -0.182 ----- 0.076 RESID 502 (N): 0.499 -0.318 ----- 1.430 3.002 -2.251 RESID 503 (D): 7.708 -0.147 ----- -0.285 0.697 0.335 RESID 504 (E): 2.826 0.037 ----- -0.150 -0.680 -0.313 RESID 505 (V): 1.548 -0.283 ----- 0.948 -0.542 0.689 RESID 506 (L): 1.472 -0.024 ----- 0.960 -0.476 0.044 RESID 507 (G): -4.095 ----- ----- -0.639 ----- -0.058 RESID 508 (L): -2.578 -0.243 ----- -0.008 1.120 0.041 RESID 509 (L): -7.348 0.481 ----- -3.166 0.550 -0.317 RESID 510 (L): 4.213 -0.092 ----- -0.636 -0.294 1.558 RESID 511 (P): ----- 0.080 ----- -0.906 0.017 ----- RESID 512 (I): 0.749 -0.445 ----- 0.212 -0.274 -0.749 RESID 513 (A): -2.229 -0.206 ----- 1.513 -0.492 -0.362 RESID 514 (A): -7.388 -0.170 ----- 0.554 0.968 0.063 RESID 515 (S): -0.091 0.263 ----- -1.299 0.928 -0.569 RESID 516 (T): 4.327 -0.086 ----- -1.421 -2.066 -0.121 RESID 517 (D): -0.338 -0.081 ----- -0.456 0.028 -0.037 RESID 518 (L): 3.752 -0.416 ----- 1.848 -2.361 -0.219 RESID 519 (P): ----- 0.144 ----- 0.333 -0.085 ----- RESID 520 (I): 5.287 -0.330 ----- 0.658 0.007 0.470 RESID 522 (T): 3.471 -0.347 ----- 0.151 0.594 -1.345 RESID 523 (A): -0.739 0.018 ----- 0.613 0.275 -0.057 RESID 524 (A): -0.549 0.079 ----- -0.179 0.276 0.775 RESID 526 (A): ----- -0.213 ----- 0.252 0.218 ----- RESID 527 (S): ----- -0.176 ----- -2.632 -0.137 ----- RESID 528 (L): ----- 0.029 ----- -0.859 -0.186 ----- RESID 529 (A): ----- 0.305 ----- -3.035 0.418 ----- RESID 530 (L): ----- -0.168 ----- -0.667 0.526 ----- RESID 531 (A): 1.049 -0.064 ----- 0.396 1.789 0.807 RESID 533 (V): ----- 0.119 ----- 1.033 -0.832 ----- RESID 535 (V): 5.764 0.274 ----- -1.883 -0.849 -0.820 RESID 536 (G): 9.519 ----- ----- 0.751 ----- -0.418 RESID 537 (T): 2.875 -0.278 ----- 1.236 1.572 0.096 RESID 538 (C): -3.716 -0.537 ----- ----- 6.217 0.151 RESID 539 (N): -3.690 -0.694 ----- 2.512 -0.453 -1.520 RESID 540 (G): 10.191 ----- ----- 1.463 ----- 0.769 RESID 541 (D): 2.323 0.134 ----- 1.086 -0.186 -1.078 RESID 542 (I): 2.583 -0.220 ----- 0.132 -0.188 1.609 RESID 543 (T): 1.195 -0.565 ----- 1.844 0.131 0.042 RESID 544 (T): -2.000 -0.186 ----- -0.617 0.466 0.335 RESID 545 (S): -0.596 0.019 ----- 0.468 -0.361 -0.253 RESID 546 (I): -1.022 -0.237 ----- 0.922 0.328 0.354 RESID 547 (M): -1.547 0.373 ----- -2.614 -2.155 0.032 RESID 548 (D): 0.141 0.277 ----- -0.454 -0.823 0.806 RESID 549 (N): -1.500 -0.286 ----- 1.079 2.453 -0.337 RESID 550 (F): -3.213 0.216 ----- -0.937 0.449 -0.750 RESID 551 (L): 0.057 0.202 ----- -0.660 1.423 0.461 RESID 552 (E): -2.235 -0.264 ----- 2.869 -0.819 0.149 RESID 553 (R): -4.167 0.499 ----- -1.086 1.204 -0.806 RESID 554 (T): -9.765 -0.024 ----- -0.804 1.345 0.721 RESID 555 (A): -2.707 -0.029 ----- 0.961 -0.513 0.048 RESID 556 (I): -3.770 0.221 ----- 1.018 0.468 -0.211 RESID 557 (E): 0.354 0.079 ----- -0.331 2.328 -0.232 RESID 558 (L): 3.187 -0.246 ----- 1.989 0.812 0.118 RESID 562 (W): ----- -0.074 ----- -0.748 -0.147 ----- RESID 563 (V): ----- 1.107 ----- 1.170 0.440 ----- RESID 564 (R): ----- 0.467 ----- -2.774 0.573 ----- RESID 566 (L): ----- 0.070 ----- -0.138 -0.351 ----- RESID 567 (A): ----- -0.227 ----- -0.555 1.014 ----- RESID 569 (A): 1.516 -0.341 ----- ----- -0.482 ----- RESID 570 (L): -0.980 0.032 ----- 0.360 -0.037 -0.050 RESID 573 (L): 0.737 0.275 ----- 0.096 1.131 0.696 RESID 574 (Y): -0.233 ----- ----- ----- ----- 0.296 RESID 575 (M): 6.078 0.367 ----- -3.039 -2.383 -0.987 RESID 579 (E): 3.228 0.497 ----- -2.514 -0.098 0.140 RESID 580 (Q): 1.763 0.285 ----- -0.378 1.018 -0.399 RESID 581 (V): -0.628 0.373 ----- -4.717 3.386 1.552 RESID 582 (D): 3.079 -0.176 ----- 0.798 -1.357 -0.906 RESID 583 (D): -1.278 -0.153 ----- -2.519 -0.415 0.722 RESID 584 (V): 2.099 0.069 ----- -1.006 0.177 -0.088 RESID 585 (L): -0.209 0.138 ----- -0.643 -0.798 0.367 RESID 586 (E): -0.428 0.436 ----- -3.878 -0.208 -0.140 RESID 587 (T): ----- -0.153 ----- 0.121 -0.047 ----- RESID 588 (I): ----- -0.544 ----- 0.113 -0.143 ----- RESID 589 (S): ----- -0.108 ----- -2.739 0.006 ----- RESID 590 (A): -0.303 0.089 ----- -1.866 -0.287 -0.287 RESID 591 (I): -0.642 -0.137 ----- 0.121 -0.700 0.655 RESID 593 (H): ----- 0.048 ----- -1.273 0.333 ----- RESID 594 (P): ----- 0.170 ----- -2.516 0.012 ----- RESID 595 (M): 5.082 ----- ----- ----- ----- -0.082 RESID 596 (T): ----- -0.315 ----- 1.451 0.141 ----- RESID 597 (S): ----- -0.324 ----- -0.545 -0.126 ----- RESID 598 (A): ----- 0.038 ----- -0.634 -0.075 ----- RESID 599 (I): ----- -0.095 ----- 1.302 0.071 ----- RESID 600 (E): ----- -0.280 ----- 0.367 -0.066 ----- RESID 601 (V): ----- -0.056 ----- 0.599 -0.071 ----- RESID 603 (V): ----- 0.019 ----- 0.079 0.467 ----- RESID 604 (G): ----- ----- ----- 0.635 ----- ----- RESID 606 (C): ----- 0.524 ----- -4.346 7.768 ----- RESID 607 (A): ----- 0.160 ----- 2.770 -0.803 ----- DATA CS_STAT_INFO N RMS: 3.673 ppm Count: 63 Average Difference: -0.427 +/- 3.678 ppm DATA CS_STAT_INFO HA RMS: 0.302 ppm Count: 103 Average Difference: -0.004 +/- 0.303 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.551 ppm Count: 96 Average Difference: 0.242 +/- 1.540 ppm DATA CS_STAT_INFO CB RMS: 1.447 ppm Count: 92 Average Difference: -0.349 +/- 1.412 ppm DATA CS_STAT_INFO HN RMS: 0.692 ppm Count: 62 Average Difference: 0.006 +/- 0.697 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.047 0.504 RESID 484 (K): CA 55.960 55.960 56.535 -0.575 RESID 484 (K): CB 32.962 32.962 30.259 2.704 RESID 488 (A): HA 3.926 3.926 4.180 -0.254 RESID 488 (A): CA 54.682 54.682 54.659 0.023 RESID 488 (A): CB 18.652 18.652 18.267 0.385 RESID 489 (A): HA 3.910 3.910 4.152 -0.242 RESID 489 (A): CA 54.563 54.563 54.981 -0.418 RESID 489 (A): CB 18.733 18.733 18.381 0.352 RESID 490 (I): HA 4.120 4.120 3.891 0.229 RESID 490 (I): CA 61.752 61.752 62.821 -1.069 RESID 490 (I): CB 38.584 38.584 36.440 2.144 RESID 493 (L): HA 4.293 4.293 4.278 0.015 RESID 493 (L): CA 55.121 55.121 56.501 -1.380 RESID 493 (L): CB 42.180 42.180 41.721 0.459 RESID 494 (G): CA 47.527 47.527 47.271 0.256 RESID 496 (A): HA 4.034 4.034 4.133 -0.099 RESID 496 (A): CA 55.704 55.704 54.733 0.971 RESID 496 (A): CB 19.830 19.830 17.755 2.075 RESID 497 (F): HA 4.621 4.621 4.041 0.580 RESID 497 (F): CA 57.493 57.493 61.806 -4.313 RESID 497 (F): CB 38.584 38.584 38.721 -0.138 RESID 498 (A): HA 3.822 3.822 4.121 -0.299 RESID 498 (A): CA 54.735 54.735 53.744 0.991 RESID 498 (A): CB 18.397 18.397 18.169 0.228 RESID 500 (S): N 113.984 113.984 116.076 -2.092 RESID 500 (S): HA 4.200 4.200 4.228 -0.028 RESID 500 (S): CA 60.559 60.559 60.544 0.015 RESID 500 (S): CB 65.159 65.159 62.774 2.385 RESID 500 (S): H 8.124 8.124 8.536 -0.412 RESID 501 (K): N 118.485 118.485 120.554 -2.069 RESID 501 (K): HA 4.276 4.276 4.442 -0.166 RESID 501 (K): CA 55.960 55.960 55.917 0.043 RESID 501 (K): H 8.419 8.419 8.095 0.324 RESID 502 (N): N 115.874 115.874 116.818 -0.944 RESID 502 (N): HA 4.275 4.275 4.939 -0.664 RESID 502 (N): CA 55.449 55.449 52.424 3.025 RESID 502 (N): CB 39.861 39.861 41.807 -1.946 RESID 502 (N): H 6.247 6.247 7.572 -1.325 RESID 503 (D): N 127.293 127.293 119.953 7.340 RESID 503 (D): HA 4.551 4.551 4.470 0.081 RESID 503 (D): CA 56.982 56.982 56.013 0.969 RESID 503 (D): CB 41.395 41.395 40.839 0.556 RESID 503 (D): H 8.734 8.734 8.846 -0.112 RESID 504 (E): N 123.432 123.432 120.634 2.798 RESID 504 (E): HA 4.094 4.094 4.144 -0.050 RESID 504 (E): CA 59.282 59.282 58.999 0.283 RESID 504 (E): CB 28.618 28.618 29.435 -0.817 RESID 504 (E): H 8.208 8.208 8.268 -0.060 RESID 505 (V): N 121.171 121.171 120.317 0.854 RESID 505 (V): HA 3.284 3.284 3.625 -0.341 RESID 505 (V): CA 66.547 66.547 66.070 0.477 RESID 505 (V): CB 30.918 30.918 31.816 -0.898 RESID 505 (V): H 8.343 8.343 7.848 0.495 RESID 506 (L): N 120.468 120.468 119.858 0.610 RESID 506 (L): HA 3.956 3.956 3.938 0.018 RESID 506 (L): CA 58.667 58.667 57.880 0.787 RESID 506 (L): CB 41.139 41.139 41.414 -0.275 RESID 506 (L): H 7.677 7.677 7.570 0.107 RESID 507 (G): N 102.846 102.846 106.951 -4.105 RESID 507 (G): CA 46.428 46.428 47.233 -0.805 RESID 507 (G): H 7.864 7.864 8.186 -0.322 RESID 508 (L): N 119.101 119.101 121.516 -2.415 RESID 508 (L): HA 4.209 4.209 4.476 -0.267 RESID 508 (L): CA 56.471 56.471 56.471 0.000 RESID 508 (L): CB 43.362 43.362 42.063 1.299 RESID 508 (L): H 7.368 7.368 7.569 -0.201 RESID 509 (L): N 112.199 112.199 120.990 -8.791 RESID 509 (L): HA 4.387 4.387 4.002 0.385 RESID 509 (L): CA 55.073 55.073 58.017 -2.943 RESID 509 (L): CB 42.111 42.111 40.879 1.232 RESID 509 (L): H 8.043 8.043 8.560 -0.517 RESID 510 (L): N 124.597 124.597 120.040 4.557 RESID 510 (L): HA 3.986 3.986 4.067 -0.081 RESID 510 (L): CA 59.537 59.537 60.323 -0.786 RESID 510 (L): CB 38.809 38.809 38.437 0.372 RESID 510 (L): H 9.023 9.023 7.704 1.319 RESID 511 (P): HA 4.188 4.188 4.167 0.021 RESID 511 (P): CA 65.159 65.159 66.072 -0.913 RESID 511 (P): CB 31.173 31.173 31.463 -0.290 RESID 512 (I): N 116.144 116.144 117.388 -1.244 RESID 512 (I): HA 3.555 3.555 3.811 -0.256 RESID 512 (I): CA 63.626 63.626 64.551 -0.925 RESID 512 (I): CB 37.562 37.562 37.517 0.045 RESID 512 (I): H 6.740 6.740 7.676 -0.936 RESID 513 (A): N 120.058 120.058 122.221 -2.163 RESID 513 (A): HA 4.001 4.001 4.282 -0.281 RESID 513 (A): CA 54.684 54.684 53.826 0.858 RESID 513 (A): CB 17.961 17.961 18.373 -0.412 RESID 513 (A): H 7.742 7.742 8.343 -0.601 RESID 514 (A): N 112.305 112.305 119.956 -7.651 RESID 514 (A): HA 4.043 4.043 4.361 -0.318 RESID 514 (A): CA 51.908 51.908 50.789 1.119 RESID 514 (A): CB 19.430 19.430 18.646 0.784 RESID 514 (A): H 7.900 7.900 7.667 0.233 RESID 515 (S): N 113.093 113.093 112.735 0.358 RESID 515 (S): HA 4.372 4.372 4.116 0.256 RESID 515 (S): CA 57.781 57.781 59.353 -1.572 RESID 515 (S): CB 63.115 63.115 61.328 1.787 RESID 515 (S): H 7.103 7.103 7.801 -0.698 RESID 516 (T): N 115.846 115.846 111.806 4.040 RESID 516 (T): HA 4.187 4.187 4.080 0.107 RESID 516 (T): CA 62.093 62.093 65.212 -3.119 RESID 516 (T): CB 67.714 67.714 69.277 -1.563 RESID 516 (T): H 8.161 8.161 8.063 0.098 RESID 517 (D): N 118.302 118.302 117.696 0.606 RESID 517 (D): HA 4.574 4.574 4.698 -0.124 RESID 517 (D): CA 54.171 54.171 54.201 -0.030 RESID 517 (D): CB 41.139 41.139 41.055 0.084 RESID 517 (D): H 8.295 8.295 8.284 0.011 RESID 518 (L): N 121.136 121.136 117.688 3.448 RESID 518 (L): HA 4.531 4.531 4.995 -0.464 RESID 518 (L): CA 53.050 53.050 51.468 1.582 RESID 518 (L): CB 40.884 40.884 42.606 -1.722 RESID 518 (L): H 7.150 7.150 7.382 -0.232 RESID 519 (P): HA 4.385 4.385 4.351 0.034 RESID 519 (P): CA 63.115 63.115 62.720 0.395 RESID 519 (P): CB 32.195 32.195 32.545 -0.350 RESID 520 (I): N 121.919 121.919 124.124 -2.205 RESID 520 (I): HA 3.760 3.760 3.627 0.133 RESID 520 (I): CA 63.881 63.881 65.139 -1.258 RESID 520 (I): CB 37.817 37.817 37.805 0.012 RESID 520 (I): H 8.655 8.655 8.415 0.240 RESID 522 (T): N 114.698 114.698 115.166 -0.468 RESID 522 (T): HA 3.647 3.647 4.081 -0.434 RESID 522 (T): CA 65.670 65.670 65.802 -0.132 RESID 522 (T): CB 68.481 68.481 68.162 0.319 RESID 522 (T): H 6.636 6.636 8.072 -1.436 RESID 523 (A): N 122.860 122.860 123.195 -0.335 RESID 523 (A): HA 3.940 3.940 4.234 -0.294 RESID 523 (A): CA 55.415 55.415 54.485 0.930 RESID 523 (A): CB 18.392 18.392 18.204 0.188 RESID 523 (A): H 7.251 7.251 7.570 -0.319 RESID 524 (A): N 121.541 121.541 122.065 -0.524 RESID 524 (A): HA 3.933 3.933 4.465 -0.532 RESID 524 (A): CA 55.193 55.193 54.332 0.861 RESID 524 (A): CB 18.652 18.652 18.998 -0.346 RESID 524 (A): H 9.218 9.218 8.617 0.601 RESID 526 (A): HA 3.886 3.886 4.089 -0.203 RESID 526 (A): CA 55.544 55.544 55.709 -0.165 RESID 526 (A): CB 18.113 18.113 18.170 -0.057 RESID 527 (S): HA 3.932 3.932 4.177 -0.245 RESID 527 (S): CA 60.304 60.304 61.522 -1.218 RESID 527 (S): CB 62.859 62.859 62.300 0.559 RESID 528 (L): HA 4.030 4.030 3.906 0.124 RESID 528 (L): CA 57.252 57.252 57.706 -0.454 RESID 528 (L): CB 41.555 41.555 41.676 -0.121 RESID 529 (A): HA 4.312 4.312 3.685 0.627 RESID 529 (A): CA 52.127 52.127 54.504 -2.377 RESID 529 (A): CB 18.908 18.908 17.314 1.595 RESID 530 (L): HA 3.931 3.931 4.098 -0.167 RESID 530 (L): CA 57.493 57.493 57.619 -0.126 RESID 530 (L): CB 42.161 42.161 42.033 0.128 RESID 531 (A): N 121.603 121.603 119.597 2.006 RESID 531 (A): HA 3.874 3.874 3.994 -0.120 RESID 531 (A): CA 55.704 55.704 54.595 1.109 RESID 531 (A): CB 19.842 19.842 18.466 1.376 RESID 531 (A): H 8.675 8.675 8.086 0.589 RESID 533 (V): HA 4.073 4.073 3.940 0.133 RESID 533 (V): CA 66.437 66.437 66.098 0.339 RESID 533 (V): CB 31.684 31.684 32.205 -0.521 RESID 535 (V): N 125.207 125.207 119.312 5.895 RESID 535 (V): HA 4.047 4.047 3.801 0.246 RESID 535 (V): CA 62.093 62.093 64.085 -1.992 RESID 535 (V): CB 30.918 30.918 31.739 -0.821 RESID 535 (V): H 6.624 6.624 7.301 -0.677 RESID 536 (G): N 116.145 116.145 107.097 9.048 RESID 536 (G): CA 45.994 45.994 45.484 0.510 RESID 536 (G): H 7.749 7.749 7.927 -0.178 RESID 537 (T): N 116.707 116.707 113.481 3.226 RESID 537 (T): HA 4.262 4.262 4.441 -0.179 RESID 537 (T): CA 62.604 62.604 60.665 1.939 RESID 537 (T): CB 72.058 72.058 70.036 2.022 RESID 537 (T): H 7.962 7.962 7.452 0.510 RESID 538 (C): N 114.912 114.912 119.870 -4.958 RESID 538 (C): HA 4.308 4.308 4.696 -0.388 RESID 538 (C): CB 36.284 36.284 29.669 6.615 RESID 538 (C): H 8.598 8.598 8.289 0.309 RESID 539 (N): N 114.935 114.935 123.857 -8.922 RESID 539 (N): HA 4.121 4.121 4.934 -0.813 RESID 539 (N): CA 56.215 56.215 52.929 3.286 RESID 539 (N): CB 40.628 40.628 42.010 -1.382 RESID 539 (N): H 6.886 6.886 8.518 -1.632 RESID 540 (G): N 120.207 120.207 109.257 10.950 RESID 540 (G): CA 47.527 47.527 46.404 1.123 RESID 540 (G): H 9.345 9.345 8.884 0.461 RESID 541 (D): N 123.940 123.940 121.494 2.446 RESID 541 (D): HA 4.442 4.442 4.355 0.087 RESID 541 (D): CA 57.493 57.493 57.653 -0.160 RESID 541 (D): CB 39.861 39.861 40.692 -0.831 RESID 541 (D): H 7.768 7.768 8.521 -0.753 RESID 542 (I): N 121.748 121.748 119.478 2.270 RESID 542 (I): HA 3.423 3.423 3.587 -0.164 RESID 542 (I): CA 64.903 64.903 64.964 -0.061 RESID 542 (I): CB 37.562 37.562 37.683 -0.121 RESID 542 (I): H 8.866 8.866 8.003 0.863 RESID 543 (T): N 117.103 117.103 116.784 0.319 RESID 543 (T): HA 3.535 3.535 3.891 -0.356 RESID 543 (T): CA 68.481 68.481 67.140 1.341 RESID 543 (T): CB 68.481 68.481 68.483 -0.002 RESID 543 (T): H 8.047 8.047 7.728 0.319 RESID 544 (T): N 117.176 117.176 116.512 0.664 RESID 544 (T): HA 3.749 3.749 3.990 -0.241 RESID 544 (T): CA 66.692 66.692 66.549 0.143 RESID 544 (T): CB 68.736 68.736 68.715 0.021 RESID 544 (T): H 8.240 8.240 8.036 0.204 RESID 545 (S): N 117.103 117.103 118.148 -1.045 RESID 545 (S): HA 4.165 4.165 4.375 -0.210 RESID 545 (S): CA 62.348 62.348 61.091 1.257 RESID 545 (S): CB 62.348 62.348 63.025 -0.677 RESID 545 (S): H 7.407 7.407 7.375 0.032 RESID 546 (I): N 122.380 122.380 124.003 -1.623 RESID 546 (I): HA 3.463 3.463 3.812 -0.349 RESID 546 (I): CA 66.242 66.242 64.815 1.427 RESID 546 (I): CB 38.328 38.328 37.908 0.420 RESID 546 (I): H 7.830 7.830 8.538 -0.708 RESID 547 (M): N 117.942 117.942 118.930 -0.988 RESID 547 (M): HA 4.498 4.498 3.902 0.596 RESID 547 (M): CA 56.982 56.982 59.330 -2.348 RESID 547 (M): CB 30.197 30.197 32.174 -1.977 RESID 547 (M): H 8.524 8.524 8.519 0.005 RESID 548 (D): N 119.475 119.475 119.688 -0.213 RESID 548 (D): HA 4.497 4.497 4.209 0.288 RESID 548 (D): CA 57.493 57.493 57.579 -0.086 RESID 548 (D): CB 39.350 39.350 40.184 -0.834 RESID 548 (D): H 8.820 8.820 7.868 0.952 RESID 549 (N): N 116.905 116.905 118.260 -1.355 RESID 549 (N): HA 4.141 4.141 4.588 -0.447 RESID 549 (N): CA 57.493 57.493 56.116 1.377 RESID 549 (N): CB 41.139 41.139 38.543 2.596 RESID 549 (N): H 7.443 7.443 7.919 -0.476 RESID 550 (F): N 115.303 115.303 118.971 -3.668 RESID 550 (F): HA 4.384 4.384 4.251 0.133 RESID 550 (F): CA 60.815 60.815 61.035 -0.220 RESID 550 (F): CB 39.409 39.409 38.753 0.656 RESID 550 (F): H 7.283 7.283 7.947 -0.664 RESID 551 (L): N 117.577 117.577 117.706 -0.129 RESID 551 (L): HA 4.313 4.313 4.052 0.261 RESID 551 (L): CA 56.471 56.471 57.150 -0.679 RESID 551 (L): CB 43.183 43.183 41.772 1.411 RESID 551 (L): H 8.274 8.274 7.916 0.358 RESID 552 (E): N 115.846 115.846 117.894 -2.048 RESID 552 (E): HA 3.942 3.942 4.119 -0.177 RESID 552 (E): CA 59.282 59.282 57.683 1.599 RESID 552 (E): CB 29.103 29.103 30.264 -1.161 RESID 552 (E): H 8.161 8.161 7.731 0.430 RESID 553 (R): N 116.743 116.743 118.630 -1.887 RESID 553 (R): HA 4.574 4.574 4.021 0.553 RESID 553 (R): CA 55.960 55.960 56.496 -0.536 RESID 553 (R): CB 30.662 30.662 29.330 1.332 RESID 553 (R): H 6.884 6.884 8.369 -1.485 RESID 554 (T): N 110.707 110.707 117.512 -6.805 RESID 554 (T): HA 4.389 4.389 4.264 0.125 RESID 554 (T): CA 61.070 61.070 62.975 -1.905 RESID 554 (T): CB 71.292 71.292 69.658 1.634 RESID 554 (T): H 8.620 8.620 8.168 0.452 RESID 555 (A): N 122.620 122.620 125.150 -2.530 RESID 555 (A): HA 4.096 4.096 4.027 0.069 RESID 555 (A): CA 55.354 55.354 54.612 0.742 RESID 555 (A): CB 18.127 18.127 18.144 -0.017 RESID 555 (A): H 8.682 8.682 8.790 -0.108 RESID 556 (I): N 114.464 114.464 120.547 -6.083 RESID 556 (I): HA 3.889 3.889 3.632 0.257 RESID 556 (I): CA 63.370 63.370 62.646 0.724 RESID 556 (I): CB 38.073 38.073 37.361 0.713 RESID 556 (I): H 7.702 7.702 8.037 -0.335 RESID 557 (E): N 121.301 121.301 120.752 0.549 RESID 557 (E): HA 4.256 4.256 4.313 -0.057 RESID 557 (E): CA 58.771 58.771 58.691 0.080 RESID 557 (E): CB 31.316 31.316 29.104 2.212 RESID 557 (E): H 7.545 7.545 7.969 -0.424 RESID 558 (L): N 118.899 118.899 116.837 2.062 RESID 558 (L): HA 4.062 4.062 3.992 0.070 RESID 558 (L): CA 58.004 58.004 56.900 1.104 RESID 558 (L): CB 42.417 42.417 41.495 0.922 RESID 558 (L): H 7.829 7.829 7.840 -0.011 RESID 562 (W): HA 4.366 4.366 4.515 -0.149 RESID 562 (W): CA 59.793 59.793 58.397 1.396 RESID 562 (W): CB 28.874 28.874 28.258 0.616 RESID 563 (V): HA 3.659 3.659 2.841 0.818 RESID 563 (V): CA 65.926 65.926 64.753 1.173 RESID 563 (V): CB 31.429 31.429 31.215 0.214 RESID 564 (R): HA 4.273 4.273 4.009 0.264 RESID 564 (R): CA 56.982 56.982 59.675 -2.693 RESID 564 (R): CB 30.151 30.151 29.989 0.161 RESID 566 (L): HA 4.057 4.057 3.969 0.088 RESID 566 (L): CA 57.749 57.749 58.417 -0.668 RESID 566 (L): CB 41.139 41.139 41.621 -0.482 RESID 567 (A): HA 4.004 4.004 4.045 -0.041 RESID 567 (A): CA 54.427 54.427 54.950 -0.523 RESID 567 (A): CB 19.419 19.419 18.082 1.337 RESID 569 (A): N 123.940 123.940 121.961 1.979 RESID 569 (A): HA 3.741 3.741 3.919 -0.178 RESID 569 (A): CB 17.725 17.725 18.277 -0.552 RESID 570 (L): N 117.193 117.193 117.119 0.074 RESID 570 (L): HA 4.039 4.039 4.111 -0.072 RESID 570 (L): CA 57.749 57.749 56.627 1.122 RESID 570 (L): CB 41.906 41.906 41.632 0.274 RESID 570 (L): H 7.636 7.636 7.748 -0.112 RESID 573 (L): N 123.340 123.340 122.120 1.220 RESID 573 (L): HA 4.150 4.150 3.995 0.155 RESID 573 (L): CA 57.757 57.757 58.410 -0.653 RESID 573 (L): CB 42.417 42.417 42.055 0.362 RESID 573 (L): H 8.510 8.510 7.931 0.579 RESID 574 (Y): N 114.647 114.647 115.124 -0.477 RESID 574 (Y): H 7.510 7.510 7.696 -0.186 RESID 575 (M): N 123.163 123.163 117.740 5.423 RESID 575 (M): HA 4.363 4.363 3.989 0.374 RESID 575 (M): CA 55.449 55.449 58.257 -2.808 RESID 575 (M): CB 29.385 29.385 31.700 -2.315 RESID 575 (M): H 7.209 7.209 8.202 -0.993 RESID 579 (E): N 123.708 123.708 123.032 0.676 RESID 579 (E): HA 4.402 4.402 3.658 0.744 RESID 579 (E): CA 57.749 57.749 59.087 -1.337 RESID 579 (E): CB 29.193 29.193 29.407 -0.214 RESID 579 (E): H 8.893 8.893 9.040 -0.147 RESID 580 (Q): N 119.901 119.901 118.569 1.332 RESID 580 (Q): HA 4.231 4.231 4.103 0.128 RESID 580 (Q): CA 58.200 58.200 58.680 -0.480 RESID 580 (Q): CB 29.385 29.385 28.365 1.020 RESID 580 (Q): H 7.768 7.768 8.422 -0.654 RESID 581 (V): N 118.005 118.005 119.363 -1.358 RESID 581 (V): HA 3.786 3.786 3.835 -0.049 RESID 581 (V): CA 61.326 61.326 66.779 -5.453 RESID 581 (V): CB 34.495 34.495 31.232 3.263 RESID 581 (V): H 8.874 8.874 8.372 0.502 RESID 582 (D): N 123.700 123.700 120.206 3.494 RESID 582 (D): HA 4.161 4.161 4.300 -0.139 RESID 582 (D): CA 58.260 58.260 57.669 0.591 RESID 582 (D): CB 39.355 39.355 40.799 -1.444 RESID 582 (D): H 7.604 7.604 7.609 -0.005 RESID 583 (D): N 119.292 119.292 119.849 -0.557 RESID 583 (D): HA 4.546 4.546 4.426 0.120 RESID 583 (D): CA 54.938 54.938 57.032 -2.094 RESID 583 (D): CB 40.628 40.628 40.930 -0.302 RESID 583 (D): H 8.376 8.376 7.664 0.712 RESID 584 (V): N 121.900 121.900 120.169 1.731 RESID 584 (V): HA 3.727 3.727 3.582 0.145 RESID 584 (V): CA 65.159 65.159 66.722 -1.563 RESID 584 (V): CB 31.429 31.429 31.751 -0.322 RESID 584 (V): H 7.732 7.732 7.550 0.182 RESID 585 (L): N 119.481 119.481 119.015 0.466 RESID 585 (L): HA 3.879 3.879 3.988 -0.109 RESID 585 (L): CA 57.493 57.493 58.117 -0.624 RESID 585 (L): CB 40.628 40.628 41.653 -1.025 RESID 585 (L): H 8.018 8.018 8.580 -0.562 RESID 586 (E): N 118.081 118.081 118.932 -0.851 RESID 586 (E): HA 4.283 4.283 4.053 0.230 RESID 586 (E): CA 55.704 55.704 59.553 -3.849 RESID 586 (E): CB 29.129 29.129 29.326 -0.197 RESID 586 (E): H 7.729 7.729 7.639 0.090 RESID 587 (T): HA 3.882 3.882 4.004 -0.122 RESID 587 (T): CA 66.400 66.400 67.062 -0.662 RESID 587 (T): CB 68.288 68.288 68.791 -0.503 RESID 588 (I): HA 3.484 3.484 3.685 -0.201 RESID 588 (I): CA 64.025 64.025 65.336 -1.311 RESID 588 (I): CB 37.562 37.562 37.758 -0.196 RESID 589 (S): HA 4.403 4.403 4.054 0.349 RESID 589 (S): CA 58.477 58.477 61.729 -3.252 RESID 589 (S): CB 63.314 63.314 63.244 0.070 RESID 590 (A): N 121.916 121.916 122.727 -0.811 RESID 590 (A): HA 4.329 4.329 4.129 0.200 RESID 590 (A): CA 51.871 51.871 54.228 -2.357 RESID 590 (A): CB 19.324 19.324 19.144 0.180 RESID 590 (A): H 7.097 7.097 7.568 -0.471 RESID 591 (I): N 119.802 119.802 119.165 0.637 RESID 591 (I): HA 4.175 4.175 4.213 -0.038 RESID 591 (I): CA 61.070 61.070 60.724 0.346 RESID 591 (I): CB 38.584 38.584 38.107 0.477 RESID 591 (I): H 7.990 7.990 7.514 0.476 RESID 593 (H): HA 4.874 4.874 4.974 -0.100 RESID 593 (H): CA 53.660 53.660 53.375 0.285 RESID 593 (H): CB 30.094 30.094 30.831 -0.737 RESID 594 (P): HA 4.325 4.325 4.227 0.098 RESID 594 (P): CA 63.355 63.355 65.492 -2.137 RESID 594 (P): CB 31.940 31.940 31.940 -0.000 RESID 595 (M): N 120.044 120.044 116.699 3.345 RESID 595 (M): H 8.232 8.232 8.372 -0.140 RESID 596 (T): HA 3.558 3.558 3.915 -0.357 RESID 596 (T): CA 68.481 68.481 66.924 1.557 RESID 596 (T): CB 68.225 68.225 68.303 -0.078 RESID 597 (S): HA 3.998 3.998 4.077 -0.079 RESID 597 (S): CA 61.070 61.070 62.135 -1.065 RESID 597 (S): CB 62.859 62.859 62.739 0.120 RESID 598 (A): HA 4.136 4.136 4.090 0.046 RESID 598 (A): CA 54.171 54.171 54.906 -0.735 RESID 598 (A): CB 18.141 18.141 18.199 -0.058 RESID 599 (I): HA 3.456 3.456 3.628 -0.172 RESID 599 (I): CA 66.181 66.181 65.052 1.129 RESID 599 (I): CB 37.802 37.802 37.852 -0.050 RESID 600 (E): HA 3.658 3.658 3.985 -0.327 RESID 600 (E): CA 60.048 60.048 60.104 -0.056 RESID 600 (E): CB 29.385 29.385 29.752 -0.367 RESID 601 (V): HA 3.735 3.735 3.721 0.014 RESID 601 (V): CA 65.926 65.926 66.585 -0.659 RESID 601 (V): CB 31.684 31.684 31.696 -0.012 RESID 603 (V): HA 3.734 3.734 3.863 -0.129 RESID 603 (V): CA 65.415 65.415 64.949 0.466 RESID 603 (V): CB 31.684 31.684 31.712 -0.028 RESID 604 (G): CA 47.272 47.272 45.298 1.974 RESID 606 (C): HA 4.827 4.827 4.247 0.580 RESID 606 (C): CA 54.938 54.938 59.365 -4.427 RESID 606 (C): CB 33.218 33.218 25.411 7.807 RESID 607 (A): HA 4.652 4.652 4.634 0.018 RESID 607 (A): CA 54.682 54.682 51.421 3.261 RESID 607 (A): CB 19.419 19.419 19.745 -0.326 N HA C CA CB H RESID 488 (A): ----- -0.254 ----- 0.023 0.385 ----- RESID 489 (A): ----- -0.242 ----- -0.418 0.352 ----- RESID 490 (I): ----- 0.229 ----- -1.069 2.144 ----- RESID 493 (L): ----- 0.015 ----- -1.380 0.459 ----- RESID 494 (G): ----- ----- ----- 0.256 ----- ----- RESID 496 (A): ----- -0.099 ----- 0.971 2.075 ----- RESID 497 (F): ----- 0.580 ----- -4.313 -0.138 ----- RESID 498 (A): ----- -0.299 ----- 0.991 0.228 ----- RESID 500 (S): -2.092 -0.028 ----- 0.015 2.385 -0.412 RESID 501 (K): -2.069 -0.166 ----- 0.043 ----- 0.324 RESID 502 (N): -0.944 -0.664 ----- 3.025 -1.946 -1.325 RESID 503 (D): 7.340 0.081 ----- 0.969 0.556 -0.112 RESID 504 (E): 2.798 -0.050 ----- 0.283 -0.817 -0.060 RESID 505 (V): 0.854 -0.341 ----- 0.477 -0.898 0.495 RESID 506 (L): 0.610 0.018 ----- 0.787 -0.275 0.107 RESID 507 (G): -4.105 ----- ----- -0.805 ----- -0.322 RESID 508 (L): -2.415 -0.267 ----- 0.000 1.299 -0.201 RESID 509 (L): -8.791 0.385 ----- -2.943 1.232 -0.517 RESID 510 (L): 4.557 -0.081 ----- -0.786 0.372 1.319 RESID 511 (P): ----- 0.021 ----- -0.913 -0.290 ----- RESID 512 (I): -1.244 -0.256 ----- -0.925 0.045 -0.936 RESID 513 (A): -2.163 -0.281 ----- 0.858 -0.412 -0.601 RESID 514 (A): -7.651 -0.318 ----- 1.119 0.784 0.233 RESID 515 (S): 0.358 0.256 ----- -1.572 1.787 -0.698 RESID 516 (T): 4.040 0.107 ----- -3.119 -1.563 0.098 RESID 517 (D): 0.606 -0.124 ----- -0.030 0.084 0.011 RESID 518 (L): 3.448 -0.464 ----- 1.582 -1.722 -0.232 RESID 519 (P): ----- 0.034 ----- 0.395 -0.350 ----- RESID 520 (I): -2.205 0.133 ----- -1.258 0.012 0.240 RESID 522 (T): -0.468 -0.434 ----- -0.132 0.319 -1.436 RESID 523 (A): -0.335 -0.294 ----- 0.930 0.188 -0.319 RESID 524 (A): -0.524 -0.532 ----- 0.861 -0.346 0.601 RESID 526 (A): ----- -0.203 ----- -0.165 -0.057 ----- RESID 527 (S): ----- -0.245 ----- -1.218 0.559 ----- RESID 528 (L): ----- 0.124 ----- -0.454 -0.121 ----- RESID 529 (A): ----- 0.627 ----- -2.377 1.595 ----- RESID 530 (L): ----- -0.167 ----- -0.126 0.128 ----- RESID 531 (A): 2.006 -0.120 ----- 1.109 1.376 0.589 RESID 533 (V): ----- 0.133 ----- 0.339 -0.521 ----- RESID 535 (V): 5.895 0.246 ----- -1.992 -0.821 -0.677 RESID 536 (G): 9.048 ----- ----- 0.510 ----- -0.178 RESID 537 (T): 3.226 -0.179 ----- 1.939 2.022 0.510 RESID 538 (C): -4.958 -0.388 ----- ----- 6.615 0.309 RESID 539 (N): -8.922 -0.813 ----- 3.286 -1.382 -1.632 RESID 540 (G): 10.950 ----- ----- 1.123 ----- 0.461 RESID 541 (D): 2.446 0.087 ----- -0.160 -0.831 -0.753 RESID 542 (I): 2.270 -0.164 ----- -0.061 -0.121 0.863 RESID 543 (T): 0.319 -0.356 ----- 1.341 -0.002 0.319 RESID 544 (T): 0.664 -0.241 ----- 0.143 0.021 0.204 RESID 545 (S): -1.045 -0.210 ----- 1.257 -0.677 0.032 RESID 546 (I): -1.623 -0.349 ----- 1.427 0.420 -0.708 RESID 547 (M): -0.988 0.596 ----- -2.348 -1.977 0.005 RESID 548 (D): -0.213 0.288 ----- -0.086 -0.834 0.952 RESID 549 (N): -1.355 -0.447 ----- 1.377 2.596 -0.476 RESID 550 (F): -3.668 0.133 ----- -0.220 0.656 -0.664 RESID 551 (L): -0.129 0.261 ----- -0.679 1.411 0.358 RESID 552 (E): -2.048 -0.177 ----- 1.599 -1.161 0.430 RESID 553 (R): -1.887 0.553 ----- -0.536 1.332 -1.485 RESID 554 (T): -6.805 0.125 ----- -1.905 1.634 0.452 RESID 555 (A): -2.530 0.069 ----- 0.742 -0.017 -0.108 RESID 556 (I): -6.083 0.257 ----- 0.724 0.713 -0.335 RESID 557 (E): 0.549 -0.057 ----- 0.080 2.212 -0.424 RESID 558 (L): 2.062 0.070 ----- 1.104 0.922 -0.011 RESID 562 (W): ----- -0.149 ----- 1.396 0.616 ----- RESID 563 (V): ----- 0.818 ----- 1.173 0.214 ----- RESID 564 (R): ----- 0.264 ----- -2.693 0.161 ----- RESID 566 (L): ----- 0.088 ----- -0.668 -0.482 ----- RESID 567 (A): ----- -0.041 ----- -0.523 1.337 ----- RESID 569 (A): 1.979 -0.178 ----- ----- -0.552 ----- RESID 570 (L): 0.074 -0.072 ----- 1.122 0.274 -0.112 RESID 573 (L): 1.220 0.155 ----- -0.653 0.362 0.579 RESID 574 (Y): -0.477 ----- ----- ----- ----- -0.186 RESID 575 (M): 5.423 0.374 ----- -2.808 -2.315 -0.993 RESID 579 (E): 0.676 0.744 ----- -1.337 -0.214 -0.147 RESID 580 (Q): 1.332 0.128 ----- -0.480 1.020 -0.654 RESID 581 (V): -1.358 -0.049 ----- -5.453 3.263 0.502 RESID 582 (D): 3.494 -0.139 ----- 0.591 -1.444 -0.005 RESID 583 (D): -0.557 0.120 ----- -2.094 -0.302 0.712 RESID 584 (V): 1.731 0.145 ----- -1.563 -0.322 0.182 RESID 585 (L): 0.466 -0.109 ----- -0.624 -1.025 -0.562 RESID 586 (E): -0.851 0.230 ----- -3.849 -0.197 0.090 RESID 587 (T): ----- -0.122 ----- -0.662 -0.503 ----- RESID 588 (I): ----- -0.201 ----- -1.311 -0.196 ----- RESID 589 (S): ----- 0.349 ----- -3.252 0.070 ----- RESID 590 (A): -0.811 0.200 ----- -2.357 0.180 -0.471 RESID 591 (I): 0.637 -0.038 ----- 0.346 0.477 0.476 RESID 593 (H): ----- -0.100 ----- 0.285 -0.737 ----- RESID 594 (P): ----- 0.098 ----- -2.137 -0.000 ----- RESID 595 (M): 3.345 ----- ----- ----- ----- -0.140 RESID 596 (T): ----- -0.357 ----- 1.557 -0.078 ----- RESID 597 (S): ----- -0.079 ----- -1.065 0.120 ----- RESID 598 (A): ----- 0.046 ----- -0.735 -0.058 ----- RESID 599 (I): ----- -0.172 ----- 1.129 -0.050 ----- RESID 600 (E): ----- -0.327 ----- -0.056 -0.367 ----- RESID 601 (V): ----- 0.014 ----- -0.659 -0.012 ----- RESID 603 (V): ----- -0.129 ----- 0.466 -0.028 ----- RESID 604 (G): ----- ----- ----- 1.974 ----- ----- RESID 606 (C): ----- 0.580 ----- -4.427 7.807 ----- RESID 607 (A): ----- 0.018 ----- 3.261 -0.326 ----- DATA CS_STAT_INFO N RMS: 3.670 ppm Count: 63 Average Difference: -0.049 +/- 3.700 ppm DATA CS_STAT_INFO HA RMS: 0.297 ppm Count: 103 Average Difference: 0.014 +/- 0.298 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.633 ppm Count: 96 Average Difference: 0.281 +/- 1.617 ppm DATA CS_STAT_INFO CB RMS: 1.510 ppm Count: 92 Average Difference: -0.337 +/- 1.480 ppm DATA CS_STAT_INFO HN RMS: 0.608 ppm Count: 62 Average Difference: 0.104 +/- 0.604 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 484 (K): HA 4.551 4.551 4.371 0.180 RESID 484 (K): CA 55.960 55.960 56.221 -0.262 RESID 484 (K): CB 32.962 32.962 33.221 -0.259 RESID 488 (A): HA 3.926 3.926 4.261 -0.335 RESID 488 (A): CA 54.682 54.682 54.256 0.426 RESID 488 (A): CB 18.652 18.652 18.179 0.473 RESID 489 (A): HA 3.910 3.910 4.066 -0.156 RESID 489 (A): CA 54.563 54.563 55.065 -0.502 RESID 489 (A): CB 18.733 18.733 18.292 0.441 RESID 490 (I): HA 4.120 4.120 3.893 0.227 RESID 490 (I): CA 61.752 61.752 62.517 -0.766 RESID 490 (I): CB 38.584 38.584 36.465 2.119 RESID 493 (L): HA 4.293 4.293 4.068 0.225 RESID 493 (L): CA 55.121 55.121 55.670 -0.549 RESID 493 (L): CB 42.180 42.180 41.596 0.584 RESID 494 (G): CA 47.527 47.527 47.154 0.373 RESID 496 (A): HA 4.034 4.034 4.185 -0.151 RESID 496 (A): CA 55.704 55.704 54.464 1.240 RESID 496 (A): CB 19.830 19.830 17.838 1.992 RESID 497 (F): HA 4.621 4.621 4.197 0.424 RESID 497 (F): CA 57.493 57.493 59.054 -1.561 RESID 497 (F): CB 38.584 38.584 37.933 0.651 RESID 498 (A): HA 3.822 3.822 3.932 -0.110 RESID 498 (A): CA 54.735 54.735 54.560 0.175 RESID 498 (A): CB 18.397 18.397 17.743 0.654 RESID 500 (S): N 113.984 113.984 116.507 -2.523 RESID 500 (S): HA 4.200 4.200 4.340 -0.140 RESID 500 (S): CA 60.559 60.559 60.728 -0.169 RESID 500 (S): CB 65.159 65.159 62.989 2.170 RESID 500 (S): H 8.124 8.124 8.511 -0.387 RESID 501 (K): N 118.485 118.485 119.039 -0.554 RESID 501 (K): HA 4.276 4.276 4.247 0.029 RESID 501 (K): CA 55.960 55.960 55.887 0.073 RESID 501 (K): H 8.419 8.419 7.579 0.840 RESID 502 (N): N 115.874 115.874 115.993 -0.119 RESID 502 (N): HA 4.275 4.275 4.972 -0.697 RESID 502 (N): CA 55.449 55.449 51.669 3.780 RESID 502 (N): CB 39.861 39.861 40.960 -1.099 RESID 502 (N): H 6.247 6.247 7.716 -1.469 RESID 503 (D): N 127.293 127.293 118.453 8.840 RESID 503 (D): HA 4.551 4.551 4.454 0.097 RESID 503 (D): CA 56.982 56.982 56.033 0.949 RESID 503 (D): CB 41.395 41.395 41.286 0.109 RESID 503 (D): H 8.734 8.734 8.843 -0.109 RESID 504 (E): N 123.432 123.432 120.567 2.865 RESID 504 (E): HA 4.094 4.094 4.223 -0.129 RESID 504 (E): CA 59.282 59.282 58.759 0.523 RESID 504 (E): CB 28.618 28.618 29.977 -1.359 RESID 504 (E): H 8.208 8.208 8.002 0.206 RESID 505 (V): N 121.171 121.171 120.884 0.287 RESID 505 (V): HA 3.284 3.284 3.899 -0.615 RESID 505 (V): CA 66.547 66.547 66.586 -0.039 RESID 505 (V): CB 30.918 30.918 32.061 -1.143 RESID 505 (V): H 8.343 8.343 9.271 -0.928 RESID 506 (L): N 120.468 120.468 120.148 0.320 RESID 506 (L): HA 3.956 3.956 3.989 -0.033 RESID 506 (L): CA 58.667 58.667 58.050 0.617 RESID 506 (L): CB 41.139 41.139 41.605 -0.466 RESID 506 (L): H 7.677 7.677 7.577 0.100 RESID 507 (G): N 102.846 102.846 104.624 -1.778 RESID 507 (G): CA 46.428 46.428 46.321 0.107 RESID 507 (G): H 7.864 7.864 7.615 0.249 RESID 508 (L): N 119.101 119.101 121.190 -2.089 RESID 508 (L): HA 4.209 4.209 4.454 -0.245 RESID 508 (L): CA 56.471 56.471 56.503 -0.032 RESID 508 (L): CB 43.362 43.362 42.592 0.770 RESID 508 (L): H 7.368 7.368 7.362 0.005 RESID 509 (L): N 112.199 112.199 119.332 -7.133 RESID 509 (L): HA 4.387 4.387 3.960 0.427 RESID 509 (L): CA 55.073 55.073 58.305 -3.232 RESID 509 (L): CB 42.111 42.111 40.970 1.141 RESID 509 (L): H 8.043 8.043 7.916 0.127 RESID 510 (L): N 124.597 124.597 119.896 4.701 RESID 510 (L): HA 3.986 3.986 4.085 -0.099 RESID 510 (L): CA 59.537 59.537 60.485 -0.948 RESID 510 (L): CB 38.809 38.809 38.424 0.385 RESID 510 (L): H 9.023 9.023 7.545 1.478 RESID 511 (P): HA 4.188 4.188 4.136 0.052 RESID 511 (P): CA 65.159 65.159 65.854 -0.695 RESID 511 (P): CB 31.173 31.173 31.066 0.107 RESID 512 (I): N 116.144 116.144 112.809 3.335 RESID 512 (I): HA 3.555 3.555 3.858 -0.303 RESID 512 (I): CA 63.626 63.626 63.527 0.099 RESID 512 (I): CB 37.562 37.562 37.600 -0.038 RESID 512 (I): H 6.740 6.740 7.545 -0.805 RESID 513 (A): N 120.058 120.058 124.420 -4.362 RESID 513 (A): HA 4.001 4.001 4.171 -0.170 RESID 513 (A): CA 54.684 54.684 53.963 0.721 RESID 513 (A): CB 17.961 17.961 18.808 -0.848 RESID 513 (A): H 7.742 7.742 7.755 -0.013 RESID 514 (A): N 112.305 112.305 120.075 -7.770 RESID 514 (A): HA 4.043 4.043 4.360 -0.317 RESID 514 (A): CA 51.908 51.908 52.004 -0.096 RESID 514 (A): CB 19.430 19.430 18.208 1.222 RESID 514 (A): H 7.900 7.900 8.111 -0.211 RESID 515 (S): N 113.093 113.093 115.524 -2.431 RESID 515 (S): HA 4.372 4.372 4.599 -0.227 RESID 515 (S): CA 57.781 57.781 56.863 0.918 RESID 515 (S): CB 63.115 63.115 63.397 -0.281 RESID 515 (S): H 7.103 7.103 7.327 -0.224 RESID 516 (T): N 115.846 115.846 118.858 -3.012 RESID 516 (T): HA 4.187 4.187 4.067 0.120 RESID 516 (T): CA 62.093 62.093 64.200 -2.107 RESID 516 (T): CB 67.714 67.714 68.331 -0.617 RESID 516 (T): H 8.161 8.161 8.662 -0.501 RESID 517 (D): N 118.302 118.302 120.668 -2.366 RESID 517 (D): HA 4.574 4.574 4.414 0.160 RESID 517 (D): CA 54.171 54.171 56.084 -1.913 RESID 517 (D): CB 41.139 41.139 40.807 0.332 RESID 517 (D): H 8.295 8.295 8.402 -0.107 RESID 518 (L): N 121.136 121.136 115.120 6.016 RESID 518 (L): HA 4.531 4.531 4.897 -0.366 RESID 518 (L): CA 53.050 53.050 51.379 1.671 RESID 518 (L): CB 40.884 40.884 42.511 -1.627 RESID 518 (L): H 7.150 7.150 7.471 -0.321 RESID 519 (P): HA 4.385 4.385 4.365 0.020 RESID 519 (P): CA 63.115 63.115 63.134 -0.019 RESID 519 (P): CB 32.195 32.195 31.983 0.212 RESID 520 (I): N 121.919 121.919 118.383 3.536 RESID 520 (I): HA 3.760 3.760 3.897 -0.137 RESID 520 (I): CA 63.881 63.881 63.385 0.496 RESID 520 (I): CB 37.817 37.817 37.889 -0.072 RESID 520 (I): H 8.655 8.655 8.584 0.071 RESID 522 (T): N 114.698 114.698 115.918 -1.220 RESID 522 (T): HA 3.647 3.647 4.184 -0.537 RESID 522 (T): CA 65.670 65.670 65.461 0.209 RESID 522 (T): CB 68.481 68.481 68.759 -0.278 RESID 522 (T): H 6.636 6.636 7.443 -0.807 RESID 523 (A): N 122.860 122.860 124.646 -1.786 RESID 523 (A): HA 3.940 3.940 3.881 0.059 RESID 523 (A): CA 55.415 55.415 55.250 0.165 RESID 523 (A): CB 18.392 18.392 18.160 0.232 RESID 523 (A): H 7.251 7.251 7.563 -0.312 RESID 524 (A): N 121.541 121.541 121.609 -0.068 RESID 524 (A): HA 3.933 3.933 4.064 -0.131 RESID 524 (A): CA 55.193 55.193 54.930 0.263 RESID 524 (A): CB 18.652 18.652 18.454 0.198 RESID 524 (A): H 9.218 9.218 8.685 0.533 RESID 526 (A): HA 3.886 3.886 3.914 -0.028 RESID 526 (A): CA 55.544 55.544 55.498 0.046 RESID 526 (A): CB 18.113 18.113 18.082 0.031 RESID 527 (S): HA 3.932 3.932 4.040 -0.108 RESID 527 (S): CA 60.304 60.304 61.252 -0.948 RESID 527 (S): CB 62.859 62.859 62.510 0.350 RESID 528 (L): HA 4.030 4.030 3.853 0.177 RESID 528 (L): CA 57.252 57.252 58.000 -0.748 RESID 528 (L): CB 41.555 41.555 41.666 -0.111 RESID 529 (A): HA 4.312 4.312 3.976 0.336 RESID 529 (A): CA 52.127 52.127 54.957 -2.830 RESID 529 (A): CB 18.908 18.908 18.315 0.593 RESID 530 (L): HA 3.931 3.931 3.712 0.219 RESID 530 (L): CA 57.493 57.493 57.669 -0.176 RESID 530 (L): CB 42.161 42.161 41.792 0.369 RESID 531 (A): N 121.603 121.603 121.090 0.513 RESID 531 (A): HA 3.874 3.874 3.845 0.029 RESID 531 (A): CA 55.704 55.704 55.244 0.460 RESID 531 (A): CB 19.842 19.842 17.600 2.242 RESID 531 (A): H 8.675 8.675 7.918 0.757 RESID 533 (V): HA 4.073 4.073 3.774 0.299 RESID 533 (V): CA 66.437 66.437 65.348 1.089 RESID 533 (V): CB 31.684 31.684 32.120 -0.436 RESID 535 (V): N 125.207 125.207 120.631 4.576 RESID 535 (V): HA 4.047 4.047 3.655 0.392 RESID 535 (V): CA 62.093 62.093 64.542 -2.449 RESID 535 (V): CB 30.918 30.918 31.644 -0.726 RESID 535 (V): H 6.624 6.624 8.386 -1.762 RESID 536 (G): N 116.145 116.145 106.481 9.664 RESID 536 (G): CA 45.994 45.994 45.712 0.282 RESID 536 (G): H 7.749 7.749 7.711 0.038 RESID 537 (T): N 116.707 116.707 111.329 5.378 RESID 537 (T): HA 4.262 4.262 4.579 -0.317 RESID 537 (T): CA 62.604 62.604 60.223 2.381 RESID 537 (T): CB 72.058 72.058 70.767 1.291 RESID 537 (T): H 7.962 7.962 7.528 0.434 RESID 538 (C): N 114.912 114.912 118.691 -3.779 RESID 538 (C): HA 4.308 4.308 4.844 -0.536 RESID 538 (C): CB 36.284 36.284 29.383 6.901 RESID 538 (C): H 8.598 8.598 8.386 0.212 RESID 539 (N): N 114.935 114.935 123.621 -8.686 RESID 539 (N): HA 4.121 4.121 4.880 -0.759 RESID 539 (N): CA 56.215 56.215 52.703 3.512 RESID 539 (N): CB 40.628 40.628 41.843 -1.215 RESID 539 (N): H 6.886 6.886 8.435 -1.549 RESID 540 (G): N 120.207 120.207 110.259 9.948 RESID 540 (G): CA 47.527 47.527 46.191 1.336 RESID 540 (G): H 9.345 9.345 8.793 0.552 RESID 541 (D): N 123.940 123.940 121.629 2.311 RESID 541 (D): HA 4.442 4.442 4.247 0.195 RESID 541 (D): CA 57.493 57.493 57.661 -0.168 RESID 541 (D): CB 39.861 39.861 40.407 -0.547 RESID 541 (D): H 7.768 7.768 8.082 -0.314 RESID 542 (I): N 121.748 121.748 118.678 3.070 RESID 542 (I): HA 3.423 3.423 3.510 -0.087 RESID 542 (I): CA 64.903 64.903 65.399 -0.496 RESID 542 (I): CB 37.562 37.562 37.751 -0.189 RESID 542 (I): H 8.866 8.866 7.554 1.312 RESID 543 (T): N 117.103 117.103 116.148 0.955 RESID 543 (T): HA 3.535 3.535 3.999 -0.464 RESID 543 (T): CA 68.481 68.481 66.704 1.777 RESID 543 (T): CB 68.481 68.481 68.112 0.369 RESID 543 (T): H 8.047 8.047 7.891 0.156 RESID 544 (T): N 117.176 117.176 118.903 -1.727 RESID 544 (T): HA 3.749 3.749 4.008 -0.259 RESID 544 (T): CA 66.692 66.692 67.111 -0.418 RESID 544 (T): CB 68.736 68.736 68.175 0.561 RESID 544 (T): H 8.240 8.240 8.397 -0.157 RESID 545 (S): N 117.103 117.103 117.651 -0.548 RESID 545 (S): HA 4.165 4.165 4.181 -0.016 RESID 545 (S): CA 62.348 62.348 61.610 0.738 RESID 545 (S): CB 62.348 62.348 62.937 -0.589 RESID 545 (S): H 7.407 7.407 7.502 -0.095 RESID 546 (I): N 122.380 122.380 122.382 -0.002 RESID 546 (I): HA 3.463 3.463 3.674 -0.211 RESID 546 (I): CA 66.242 66.242 65.420 0.822 RESID 546 (I): CB 38.328 38.328 38.248 0.080 RESID 546 (I): H 7.830 7.830 8.192 -0.362 RESID 547 (M): N 117.942 117.942 119.076 -1.134 RESID 547 (M): HA 4.498 4.498 4.057 0.441 RESID 547 (M): CA 56.982 56.982 58.955 -1.973 RESID 547 (M): CB 30.197 30.197 32.163 -1.966 RESID 547 (M): H 8.524 8.524 8.503 0.021 RESID 548 (D): N 119.475 119.475 119.809 -0.334 RESID 548 (D): HA 4.497 4.497 4.200 0.297 RESID 548 (D): CA 57.493 57.493 57.979 -0.486 RESID 548 (D): CB 39.350 39.350 40.709 -1.359 RESID 548 (D): H 8.820 8.820 8.100 0.720 RESID 549 (N): N 116.905 116.905 117.651 -0.746 RESID 549 (N): HA 4.141 4.141 4.480 -0.339 RESID 549 (N): CA 57.493 57.493 56.211 1.282 RESID 549 (N): CB 41.139 41.139 38.540 2.599 RESID 549 (N): H 7.443 7.443 7.775 -0.332 RESID 550 (F): N 115.303 115.303 120.780 -5.477 RESID 550 (F): HA 4.384 4.384 4.262 0.122 RESID 550 (F): CA 60.815 60.815 61.761 -0.946 RESID 550 (F): CB 39.409 39.409 39.127 0.282 RESID 550 (F): H 7.283 7.283 8.074 -0.791 RESID 551 (L): N 117.577 117.577 119.027 -1.450 RESID 551 (L): HA 4.313 4.313 4.205 0.108 RESID 551 (L): CA 56.471 56.471 57.149 -0.678 RESID 551 (L): CB 43.183 43.183 41.973 1.210 RESID 551 (L): H 8.274 8.274 8.032 0.242 RESID 552 (E): N 115.846 115.846 118.096 -2.250 RESID 552 (E): HA 3.942 3.942 4.016 -0.074 RESID 552 (E): CA 59.282 59.282 58.129 1.153 RESID 552 (E): CB 29.103 29.103 30.075 -0.972 RESID 552 (E): H 8.161 8.161 7.610 0.551 RESID 553 (R): N 116.743 116.743 119.275 -2.532 RESID 553 (R): HA 4.574 4.574 4.014 0.560 RESID 553 (R): CA 55.960 55.960 56.241 -0.281 RESID 553 (R): CB 30.662 30.662 29.847 0.815 RESID 553 (R): H 6.884 6.884 8.251 -1.367 RESID 554 (T): N 110.707 110.707 115.730 -5.023 RESID 554 (T): HA 4.389 4.389 4.337 0.052 RESID 554 (T): CA 61.070 61.070 61.702 -0.632 RESID 554 (T): CB 71.292 71.292 69.921 1.371 RESID 554 (T): H 8.620 8.620 7.828 0.792 RESID 555 (A): N 122.620 122.620 127.312 -4.692 RESID 555 (A): HA 4.096 4.096 4.012 0.084 RESID 555 (A): CA 55.354 55.354 54.612 0.742 RESID 555 (A): CB 18.127 18.127 18.180 -0.053 RESID 555 (A): H 8.682 8.682 8.798 -0.116 RESID 556 (I): N 114.464 114.464 119.260 -4.796 RESID 556 (I): HA 3.889 3.889 3.653 0.236 RESID 556 (I): CA 63.370 63.370 63.016 0.354 RESID 556 (I): CB 38.073 38.073 37.333 0.741 RESID 556 (I): H 7.702 7.702 8.123 -0.421 RESID 557 (E): N 121.301 121.301 120.580 0.721 RESID 557 (E): HA 4.256 4.256 3.759 0.497 RESID 557 (E): CA 58.771 58.771 58.228 0.543 RESID 557 (E): CB 31.316 31.316 28.972 2.344 RESID 557 (E): H 7.545 7.545 8.258 -0.713 RESID 558 (L): N 118.899 118.899 115.079 3.820 RESID 558 (L): HA 4.062 4.062 4.155 -0.093 RESID 558 (L): CA 58.004 58.004 56.172 1.832 RESID 558 (L): CB 42.417 42.417 41.638 0.779 RESID 558 (L): H 7.829 7.829 7.761 0.068 RESID 562 (W): HA 4.366 4.366 4.347 0.019 RESID 562 (W): CA 59.793 59.793 60.722 -0.929 RESID 562 (W): CB 28.874 28.874 28.152 0.722 RESID 563 (V): HA 3.659 3.659 2.816 0.843 RESID 563 (V): CA 65.926 65.926 64.791 1.135 RESID 563 (V): CB 31.429 31.429 31.624 -0.195 RESID 564 (R): HA 4.273 4.273 3.928 0.345 RESID 564 (R): CA 56.982 56.982 59.223 -2.241 RESID 564 (R): CB 30.151 30.151 29.468 0.683 RESID 566 (L): HA 4.057 4.057 3.976 0.081 RESID 566 (L): CA 57.749 57.749 57.881 -0.132 RESID 566 (L): CB 41.139 41.139 41.459 -0.320 RESID 567 (A): HA 4.004 4.004 4.154 -0.150 RESID 567 (A): CA 54.427 54.427 54.898 -0.471 RESID 567 (A): CB 19.419 19.419 18.324 1.095 RESID 569 (A): N 123.940 123.940 122.221 1.719 RESID 569 (A): HA 3.741 3.741 3.985 -0.244 RESID 569 (A): CB 17.725 17.725 18.389 -0.664 RESID 570 (L): N 117.193 117.193 118.897 -1.704 RESID 570 (L): HA 4.039 4.039 3.876 0.163 RESID 570 (L): CA 57.749 57.749 57.267 0.482 RESID 570 (L): CB 41.906 41.906 41.944 -0.038 RESID 570 (L): H 7.636 7.636 7.580 0.056 RESID 573 (L): N 123.340 123.340 123.519 -0.179 RESID 573 (L): HA 4.150 4.150 3.812 0.338 RESID 573 (L): CA 57.757 57.757 57.980 -0.223 RESID 573 (L): CB 42.417 42.417 41.112 1.305 RESID 573 (L): H 8.510 8.510 8.195 0.315 RESID 574 (Y): N 114.647 114.647 111.041 3.606 RESID 574 (Y): H 7.510 7.510 7.071 0.439 RESID 575 (M): N 123.163 123.163 119.297 3.866 RESID 575 (M): HA 4.363 4.363 4.068 0.295 RESID 575 (M): CA 55.449 55.449 55.855 -0.406 RESID 575 (M): CB 29.385 29.385 30.672 -1.287 RESID 575 (M): H 7.209 7.209 7.707 -0.498 RESID 579 (E): N 123.708 123.708 123.036 0.672 RESID 579 (E): HA 4.402 4.402 3.593 0.809 RESID 579 (E): CA 57.749 57.749 59.634 -1.885 RESID 579 (E): CB 29.193 29.193 29.197 -0.004 RESID 579 (E): H 8.893 8.893 8.982 -0.089 RESID 580 (Q): N 119.901 119.901 117.759 2.142 RESID 580 (Q): HA 4.231 4.231 3.983 0.248 RESID 580 (Q): CA 58.200 58.200 58.508 -0.308 RESID 580 (Q): CB 29.385 29.385 27.835 1.550 RESID 580 (Q): H 7.768 7.768 8.384 -0.616 RESID 581 (V): N 118.005 118.005 120.216 -2.211 RESID 581 (V): HA 3.786 3.786 3.063 0.723 RESID 581 (V): CA 61.326 61.326 66.901 -5.575 RESID 581 (V): CB 34.495 34.495 31.046 3.449 RESID 581 (V): H 8.874 8.874 8.045 0.829 RESID 582 (D): N 123.700 123.700 118.396 5.304 RESID 582 (D): HA 4.161 4.161 4.172 -0.011 RESID 582 (D): CA 58.260 58.260 57.332 0.928 RESID 582 (D): CB 39.355 39.355 40.410 -1.055 RESID 582 (D): H 7.604 7.604 8.062 -0.458 RESID 583 (D): N 119.292 119.292 119.436 -0.144 RESID 583 (D): HA 4.546 4.546 4.373 0.173 RESID 583 (D): CA 54.938 54.938 56.918 -1.980 RESID 583 (D): CB 40.628 40.628 41.006 -0.378 RESID 583 (D): H 8.376 8.376 7.709 0.667 RESID 584 (V): N 121.900 121.900 120.145 1.755 RESID 584 (V): HA 3.727 3.727 3.528 0.199 RESID 584 (V): CA 65.159 65.159 66.511 -1.352 RESID 584 (V): CB 31.429 31.429 31.520 -0.091 RESID 584 (V): H 7.732 7.732 8.017 -0.285 RESID 585 (L): N 119.481 119.481 119.373 0.108 RESID 585 (L): HA 3.879 3.879 3.771 0.108 RESID 585 (L): CA 57.493 57.493 58.016 -0.523 RESID 585 (L): CB 40.628 40.628 40.661 -0.033 RESID 585 (L): H 8.018 8.018 8.235 -0.217 RESID 586 (E): N 118.081 118.081 117.677 0.404 RESID 586 (E): HA 4.283 4.283 3.949 0.334 RESID 586 (E): CA 55.704 55.704 59.275 -3.571 RESID 586 (E): CB 29.129 29.129 29.131 -0.002 RESID 586 (E): H 7.729 7.729 7.746 -0.017 RESID 587 (T): HA 3.882 3.882 4.082 -0.200 RESID 587 (T): CA 66.400 66.400 66.626 -0.226 RESID 587 (T): CB 68.288 68.288 68.589 -0.301 RESID 588 (I): HA 3.484 3.484 3.836 -0.352 RESID 588 (I): CA 64.025 64.025 63.029 0.996 RESID 588 (I): CB 37.562 37.562 36.199 1.363 RESID 589 (S): HA 4.403 4.403 3.613 0.790 RESID 589 (S): CA 58.477 58.477 59.982 -1.505 RESID 589 (S): CB 63.314 63.314 63.541 -0.227 RESID 590 (A): N 121.916 121.916 124.041 -2.125 RESID 590 (A): HA 4.329 4.329 4.125 0.204 RESID 590 (A): CA 51.871 51.871 53.929 -2.058 RESID 590 (A): CB 19.324 19.324 18.823 0.501 RESID 590 (A): H 7.097 7.097 7.063 0.034 RESID 591 (I): N 119.802 119.802 115.795 4.007 RESID 591 (I): HA 4.175 4.175 4.151 0.024 RESID 591 (I): CA 61.070 61.070 60.293 0.777 RESID 591 (I): CB 38.584 38.584 38.440 0.144 RESID 591 (I): H 7.990 7.990 7.413 0.577 RESID 593 (H): HA 4.874 4.874 4.989 -0.115 RESID 593 (H): CA 53.660 53.660 52.936 0.724 RESID 593 (H): CB 30.094 30.094 29.011 1.083 RESID 594 (P): HA 4.325 4.325 4.346 -0.021 RESID 594 (P): CA 63.355 63.355 64.222 -0.867 RESID 594 (P): CB 31.940 31.940 32.297 -0.357 RESID 595 (M): N 120.044 120.044 114.913 5.131 RESID 595 (M): H 8.232 8.232 8.046 0.186 RESID 596 (T): HA 3.558 3.558 4.261 -0.703 RESID 596 (T): CA 68.481 68.481 65.052 3.429 RESID 596 (T): CB 68.225 68.225 68.768 -0.543 RESID 597 (S): HA 3.998 3.998 4.385 -0.387 RESID 597 (S): CA 61.070 61.070 61.372 -0.302 RESID 597 (S): CB 62.859 62.859 63.273 -0.413 RESID 598 (A): HA 4.136 4.136 4.125 0.011 RESID 598 (A): CA 54.171 54.171 54.733 -0.562 RESID 598 (A): CB 18.141 18.141 18.225 -0.084 RESID 599 (I): HA 3.456 3.456 3.668 -0.212 RESID 599 (I): CA 66.181 66.181 63.862 2.319 RESID 599 (I): CB 37.802 37.802 38.021 -0.219 RESID 600 (E): HA 3.658 3.658 3.944 -0.286 RESID 600 (E): CA 60.048 60.048 60.367 -0.319 RESID 600 (E): CB 29.385 29.385 29.678 -0.293 RESID 601 (V): HA 3.735 3.735 3.747 -0.012 RESID 601 (V): CA 65.926 65.926 66.090 -0.164 RESID 601 (V): CB 31.684 31.684 31.325 0.359 RESID 603 (V): HA 3.734 3.734 3.607 0.127 RESID 603 (V): CA 65.415 65.415 66.685 -1.270 RESID 603 (V): CB 31.684 31.684 31.699 -0.015 RESID 604 (G): CA 47.272 47.272 47.311 -0.039 RESID 606 (C): HA 4.827 4.827 4.342 0.485 RESID 606 (C): CA 54.938 54.938 58.106 -3.168 RESID 606 (C): CB 33.218 33.218 26.952 6.266 RESID 607 (A): HA 4.652 4.652 4.460 0.192 RESID 607 (A): CA 54.682 54.682 51.005 3.677 RESID 607 (A): CB 19.419 19.419 19.556 -0.137 N HA C CA CB H RESID 488 (A): ----- -0.335 ----- 0.426 0.473 ----- RESID 489 (A): ----- -0.156 ----- -0.502 0.441 ----- RESID 490 (I): ----- 0.227 ----- -0.766 2.119 ----- RESID 493 (L): ----- 0.225 ----- -0.549 0.584 ----- RESID 494 (G): ----- ----- ----- 0.373 ----- ----- RESID 496 (A): ----- -0.151 ----- 1.240 1.992 ----- RESID 497 (F): ----- 0.424 ----- -1.561 0.651 ----- RESID 498 (A): ----- -0.110 ----- 0.175 0.654 ----- RESID 500 (S): -2.523 -0.140 ----- -0.169 2.170 -0.387 RESID 501 (K): -0.554 0.029 ----- 0.073 ----- 0.840 RESID 502 (N): -0.119 -0.697 ----- 3.780 -1.099 -1.469 RESID 503 (D): 8.840 0.097 ----- 0.949 0.109 -0.109 RESID 504 (E): 2.865 -0.129 ----- 0.523 -1.359 0.206 RESID 505 (V): 0.287 -0.615 ----- -0.039 -1.143 -0.928 RESID 506 (L): 0.320 -0.033 ----- 0.617 -0.466 0.100 RESID 507 (G): -1.778 ----- ----- 0.107 ----- 0.249 RESID 508 (L): -2.089 -0.245 ----- -0.032 0.770 0.005 RESID 509 (L): -7.133 0.427 ----- -3.232 1.141 0.127 RESID 510 (L): 4.701 -0.099 ----- -0.948 0.385 1.478 RESID 511 (P): ----- 0.052 ----- -0.695 0.107 ----- RESID 512 (I): 3.335 -0.303 ----- 0.099 -0.038 -0.805 RESID 513 (A): -4.362 -0.170 ----- 0.721 -0.848 -0.013 RESID 514 (A): -7.770 -0.317 ----- -0.096 1.222 -0.211 RESID 515 (S): -2.431 -0.227 ----- 0.918 -0.281 -0.224 RESID 516 (T): -3.012 0.120 ----- -2.107 -0.617 -0.501 RESID 517 (D): -2.366 0.160 ----- -1.913 0.332 -0.107 RESID 518 (L): 6.016 -0.366 ----- 1.671 -1.627 -0.321 RESID 519 (P): ----- 0.020 ----- -0.019 0.212 ----- RESID 520 (I): 3.536 -0.137 ----- 0.496 -0.072 0.071 RESID 522 (T): -1.220 -0.537 ----- 0.209 -0.278 -0.807 RESID 523 (A): -1.786 0.059 ----- 0.165 0.232 -0.312 RESID 524 (A): -0.068 -0.131 ----- 0.263 0.198 0.533 RESID 526 (A): ----- -0.028 ----- 0.046 0.031 ----- RESID 527 (S): ----- -0.108 ----- -0.948 0.350 ----- RESID 528 (L): ----- 0.177 ----- -0.748 -0.111 ----- RESID 529 (A): ----- 0.336 ----- -2.830 0.593 ----- RESID 530 (L): ----- 0.219 ----- -0.176 0.369 ----- RESID 531 (A): 0.513 0.029 ----- 0.460 2.242 0.757 RESID 533 (V): ----- 0.299 ----- 1.089 -0.436 ----- RESID 535 (V): 4.576 0.392 ----- -2.449 -0.726 -1.762 RESID 536 (G): 9.664 ----- ----- 0.282 ----- 0.038 RESID 537 (T): 5.378 -0.317 ----- 2.381 1.291 0.434 RESID 538 (C): -3.779 -0.536 ----- ----- 6.901 0.212 RESID 539 (N): -8.686 -0.759 ----- 3.512 -1.215 -1.549 RESID 540 (G): 9.948 ----- ----- 1.336 ----- 0.552 RESID 541 (D): 2.311 0.195 ----- -0.168 -0.547 -0.314 RESID 542 (I): 3.070 -0.087 ----- -0.496 -0.189 1.312 RESID 543 (T): 0.955 -0.464 ----- 1.777 0.369 0.156 RESID 544 (T): -1.727 -0.259 ----- -0.418 0.561 -0.157 RESID 545 (S): -0.548 -0.016 ----- 0.738 -0.589 -0.095 RESID 546 (I): -0.002 -0.211 ----- 0.822 0.080 -0.362 RESID 547 (M): -1.134 0.441 ----- -1.973 -1.966 0.021 RESID 548 (D): -0.334 0.297 ----- -0.486 -1.359 0.720 RESID 549 (N): -0.746 -0.339 ----- 1.282 2.599 -0.332 RESID 550 (F): -5.477 0.122 ----- -0.946 0.282 -0.791 RESID 551 (L): -1.450 0.108 ----- -0.678 1.210 0.242 RESID 552 (E): -2.250 -0.074 ----- 1.153 -0.972 0.551 RESID 553 (R): -2.532 0.560 ----- -0.281 0.815 -1.367 RESID 554 (T): -5.023 0.052 ----- -0.632 1.371 0.792 RESID 555 (A): -4.692 0.084 ----- 0.742 -0.053 -0.116 RESID 556 (I): -4.796 0.236 ----- 0.354 0.741 -0.421 RESID 557 (E): 0.721 0.497 ----- 0.543 2.344 -0.713 RESID 558 (L): 3.820 -0.093 ----- 1.832 0.779 0.068 RESID 562 (W): ----- 0.019 ----- -0.929 0.722 ----- RESID 563 (V): ----- 0.843 ----- 1.135 -0.195 ----- RESID 564 (R): ----- 0.345 ----- -2.241 0.683 ----- RESID 566 (L): ----- 0.081 ----- -0.132 -0.320 ----- RESID 567 (A): ----- -0.150 ----- -0.471 1.095 ----- RESID 569 (A): 1.719 -0.244 ----- ----- -0.664 ----- RESID 570 (L): -1.704 0.163 ----- 0.482 -0.038 0.056 RESID 573 (L): -0.179 0.338 ----- -0.223 1.305 0.315 RESID 574 (Y): 3.606 ----- ----- ----- ----- 0.439 RESID 575 (M): 3.866 0.295 ----- -0.406 -1.287 -0.498 RESID 579 (E): 0.672 0.809 ----- -1.885 -0.004 -0.089 RESID 580 (Q): 2.142 0.248 ----- -0.308 1.550 -0.616 RESID 581 (V): -2.211 0.723 ----- -5.575 3.449 0.829 RESID 582 (D): 5.304 -0.011 ----- 0.928 -1.055 -0.458 RESID 583 (D): -0.144 0.173 ----- -1.980 -0.378 0.667 RESID 584 (V): 1.755 0.199 ----- -1.352 -0.091 -0.285 RESID 585 (L): 0.108 0.108 ----- -0.523 -0.033 -0.217 RESID 586 (E): 0.404 0.334 ----- -3.571 -0.002 -0.017 RESID 587 (T): ----- -0.200 ----- -0.226 -0.301 ----- RESID 588 (I): ----- -0.352 ----- 0.996 1.363 ----- RESID 589 (S): ----- 0.790 ----- -1.505 -0.227 ----- RESID 590 (A): -2.125 0.204 ----- -2.058 0.501 0.034 RESID 591 (I): 4.007 0.024 ----- 0.777 0.144 0.577 RESID 593 (H): ----- -0.115 ----- 0.724 1.083 ----- RESID 594 (P): ----- -0.021 ----- -0.867 -0.357 ----- RESID 595 (M): 5.131 ----- ----- ----- ----- 0.186 RESID 596 (T): ----- -0.703 ----- 3.429 -0.543 ----- RESID 597 (S): ----- -0.387 ----- -0.302 -0.413 ----- RESID 598 (A): ----- 0.011 ----- -0.562 -0.084 ----- RESID 599 (I): ----- -0.212 ----- 2.319 -0.219 ----- RESID 600 (E): ----- -0.286 ----- -0.319 -0.293 ----- RESID 601 (V): ----- -0.012 ----- -0.164 0.359 ----- RESID 603 (V): ----- 0.127 ----- -1.270 -0.015 ----- RESID 604 (G): ----- ----- ----- -0.039 ----- ----- RESID 606 (C): ----- 0.485 ----- -3.168 6.266 ----- RESID 607 (A): ----- 0.192 ----- 3.677 -0.137 ----- DATA CS_STAT_INFO N RMS: 3.868 ppm Count: 63 Average Difference: -0.203 +/- 3.893 ppm DATA CS_STAT_INFO HA RMS: 0.315 ppm Count: 103 Average Difference: -0.019 +/- 0.316 ppm DATA CS_STAT_INFO C RMS: 0.000 ppm Count: 0 Average Difference: 0.000 +/- 0.000 ppm DATA CS_STAT_INFO CA RMS: 1.497 ppm Count: 96 Average Difference: 0.110 +/- 1.501 ppm DATA CS_STAT_INFO CB RMS: 1.379 ppm Count: 92 Average Difference: -0.351 +/- 1.340 ppm DATA CS_STAT_INFO HN RMS: 0.629 ppm Count: 62 Average Difference: 0.061 +/- 0.632 ppm