For BMRB entry 25953: ############################################################################ For conformer 1: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.470 -0.005 RESID 535 (S): C 174.718 174.718 175.453 -0.735 RESID 535 (S): CA 58.323 58.323 58.282 0.041 RESID 535 (S): CB 63.845 63.845 63.779 0.066 RESID 536 (E): N 122.899 122.899 123.777 -0.878 RESID 536 (E): HA 4.201 4.201 4.259 -0.058 RESID 536 (E): C 176.241 176.241 176.171 0.070 RESID 536 (E): CA 57.077 57.077 56.624 0.453 RESID 536 (E): CB 29.832 29.832 29.845 -0.012 RESID 536 (E): H 8.638 8.638 8.848 -0.210 RESID 537 (F): N 120.390 120.390 119.450 0.940 RESID 537 (F): HA 4.641 4.641 4.256 0.385 RESID 537 (F): C 176.005 176.005 174.289 1.716 RESID 537 (F): CA 57.804 57.804 57.604 0.200 RESID 537 (F): CB 39.450 39.450 38.204 1.246 RESID 537 (F): H 8.266 8.266 7.948 0.318 RESID 538 (S): N 117.148 117.148 115.179 1.969 RESID 538 (S): HA 4.399 4.399 4.423 -0.024 RESID 538 (S): C 174.167 174.167 173.686 0.481 RESID 538 (S): CA 58.437 58.437 57.590 0.847 RESID 538 (S): CB 63.956 63.956 64.084 -0.128 RESID 538 (S): H 8.194 8.194 7.780 0.414 RESID 539 (D): N 122.404 122.404 120.884 1.520 RESID 539 (D): HA 4.586 4.586 4.364 0.222 RESID 539 (D): C 176.496 176.496 175.998 0.498 RESID 539 (D): CA 54.471 54.471 54.238 0.233 RESID 539 (D): CB 41.021 41.021 41.106 -0.085 RESID 539 (D): H 8.333 8.333 8.329 0.004 RESID 540 (R): N 121.337 121.337 122.624 -1.287 RESID 540 (R): HA 4.363 4.363 4.526 -0.163 RESID 540 (R): C 176.889 176.889 175.966 0.923 RESID 540 (R): CA 56.406 56.406 55.730 0.676 RESID 540 (R): CB 30.365 30.365 30.971 -0.606 RESID 540 (R): H 8.293 8.293 8.280 0.013 RESID 541 (S): N 116.606 116.606 118.286 -1.680 RESID 541 (S): HA 4.319 4.319 4.578 -0.259 RESID 541 (S): C 175.060 175.060 175.079 -0.019 RESID 541 (S): CA 59.655 59.655 57.420 2.235 RESID 541 (S): CB 63.417 63.417 64.406 -0.989 RESID 541 (S): H 8.369 8.369 8.571 -0.202 RESID 542 (N): N 120.759 120.759 122.970 -2.211 RESID 542 (N): HA 4.700 4.700 4.714 -0.014 RESID 542 (N): C 175.903 175.903 176.299 -0.396 RESID 542 (N): CA 53.788 53.788 53.818 -0.030 RESID 542 (N): CB 38.728 38.728 38.033 0.695 RESID 542 (N): H 8.451 8.451 8.873 -0.422 RESID 543 (E): N 120.886 120.886 120.106 0.780 RESID 543 (E): HA 3.991 3.991 4.068 -0.077 RESID 543 (E): C 177.658 177.658 176.935 0.723 RESID 543 (E): CA 58.789 58.789 58.869 -0.080 RESID 543 (E): CB 29.754 29.754 29.229 0.525 RESID 543 (E): H 8.257 8.257 7.720 0.537 RESID 544 (L): N 119.978 119.978 118.555 1.423 RESID 544 (L): HA 4.087 4.087 4.403 -0.316 RESID 544 (L): C 179.340 179.340 178.783 0.557 RESID 544 (L): CA 57.198 57.198 55.756 1.442 RESID 544 (L): CB 41.611 41.611 41.878 -0.267 RESID 544 (L): H 8.104 8.104 8.003 0.101 RESID 545 (E): N 120.432 120.432 121.399 -0.967 RESID 545 (E): HA 4.060 4.060 4.095 -0.035 RESID 545 (E): C 178.371 178.371 178.264 0.107 RESID 545 (E): CA 58.243 58.243 59.380 -1.137 RESID 545 (E): CB 29.565 29.565 29.802 -0.237 RESID 545 (E): H 7.995 7.995 7.804 0.191 RESID 546 (I): N 119.751 119.751 117.261 2.490 RESID 546 (I): HA 3.624 3.624 3.882 -0.258 RESID 546 (I): C 178.857 178.857 178.213 0.644 RESID 546 (I): CA 63.839 63.839 63.753 0.086 RESID 546 (I): CB 37.654 37.654 37.492 0.162 RESID 546 (I): H 7.828 7.828 7.522 0.306 RESID 547 (R): N 120.304 120.304 119.888 0.416 RESID 547 (R): HA 4.357 4.357 4.251 0.106 RESID 547 (R): C 176.842 176.842 178.513 -1.671 RESID 547 (R): CA 57.875 57.875 58.845 -0.970 RESID 547 (R): CB 30.460 30.460 30.107 0.353 RESID 547 (R): H 8.313 8.313 8.320 -0.007 RESID 548 (G): N 104.777 104.777 105.608 -0.831 RESID 548 (G): C 175.105 175.105 174.657 0.448 RESID 548 (G): CA 45.460 45.460 45.034 0.426 RESID 548 (G): H 7.823 7.823 7.810 0.013 RESID 549 (K): N 122.134 122.134 122.653 -0.519 RESID 549 (K): HA 4.377 4.377 4.565 -0.188 RESID 549 (K): C 175.156 175.156 175.270 -0.114 RESID 549 (K): CA 57.373 57.373 55.873 1.500 RESID 549 (K): CB 32.147 32.147 32.725 -0.578 RESID 549 (K): H 7.257 7.257 7.485 -0.228 RESID 550 (Y): N 117.482 117.482 117.732 -0.250 RESID 550 (Y): HA 5.758 5.758 5.711 0.047 RESID 550 (Y): C 174.650 174.650 174.104 0.546 RESID 550 (Y): CA 56.030 56.030 56.223 -0.193 RESID 550 (Y): CB 42.227 42.227 41.611 0.616 RESID 550 (Y): H 8.108 8.108 8.134 -0.026 RESID 551 (V): N 117.964 117.964 120.180 -2.216 RESID 551 (V): HA 4.459 4.459 4.215 0.244 RESID 551 (V): C 174.974 174.974 174.169 0.805 RESID 551 (V): CA 60.038 60.038 61.736 -1.698 RESID 551 (V): CB 36.793 36.793 37.246 -0.453 RESID 551 (V): H 8.549 8.549 8.691 -0.142 RESID 552 (V): N 126.679 126.679 126.042 0.637 RESID 552 (V): HA 4.159 4.159 4.500 -0.341 RESID 552 (V): C 175.545 175.545 175.269 0.276 RESID 552 (V): CA 63.152 63.152 62.373 0.778 RESID 552 (V): CB 31.958 31.958 32.672 -0.714 RESID 552 (V): H 8.642 8.642 8.349 0.293 RESID 553 (V): N 129.744 129.744 128.447 1.297 RESID 553 (V): HA 2.459 2.459 4.253 -1.794 RESID 553 (V): CA 61.168 61.168 57.834 3.334 RESID 553 (V): CB 31.384 31.384 34.412 -3.028 RESID 553 (V): H 8.341 8.341 8.582 -0.241 RESID 554 (P): HA 4.388 4.388 4.568 -0.180 RESID 554 (P): C 178.374 178.374 176.941 1.433 RESID 554 (P): CA 62.576 62.576 62.372 0.204 RESID 554 (P): CB 32.755 32.755 32.165 0.590 RESID 555 (E): N 122.440 122.440 123.438 -0.998 RESID 555 (E): HA 4.054 4.054 3.724 0.330 RESID 555 (E): C 176.757 176.757 176.148 0.609 RESID 555 (E): CA 58.501 58.501 58.764 -0.263 RESID 555 (E): CB 29.413 29.413 28.172 1.241 RESID 555 (E): H 8.904 8.904 8.735 0.169 RESID 556 (T): N 104.703 104.703 107.658 -2.955 RESID 556 (T): HA 4.152 4.152 4.211 -0.059 RESID 556 (T): C 175.161 175.161 175.100 0.061 RESID 556 (T): CA 61.379 61.379 62.314 -0.935 RESID 556 (T): CB 68.976 68.976 68.722 0.254 RESID 556 (T): H 7.160 7.160 7.620 -0.460 RESID 557 (S): N 116.705 116.705 117.637 -0.932 RESID 557 (S): HA 4.529 4.529 4.380 0.149 RESID 557 (S): C 175.325 175.325 173.947 1.378 RESID 557 (S): CA 58.036 58.036 57.884 0.152 RESID 557 (S): CB 63.214 63.214 62.472 0.742 RESID 557 (S): H 7.405 7.405 7.557 -0.152 RESID 558 (Q): N 127.356 127.356 122.752 4.604 RESID 558 (Q): HA 4.169 4.169 3.976 0.193 RESID 558 (Q): C 176.491 176.491 175.920 0.571 RESID 558 (Q): CA 57.594 57.594 58.010 -0.416 RESID 558 (Q): CB 28.773 28.773 27.060 1.713 RESID 558 (Q): H 8.915 8.915 8.138 0.777 RESID 559 (D): N 116.840 116.840 122.501 -5.661 RESID 559 (D): HA 4.485 4.485 4.659 -0.174 RESID 559 (D): C 175.554 175.554 176.324 -0.770 RESID 559 (D): CA 53.203 53.203 53.883 -0.680 RESID 559 (D): CB 40.526 40.526 39.607 0.919 RESID 559 (D): H 8.275 8.275 8.652 -0.377 RESID 560 (M): N 112.866 112.866 114.644 -1.778 RESID 560 (M): HA 3.899 3.899 3.790 0.109 RESID 560 (M): C 175.044 175.044 174.315 0.729 RESID 560 (M): CA 56.400 56.400 56.358 0.042 RESID 560 (M): CB 30.933 30.933 29.627 1.306 RESID 560 (M): H 7.935 7.935 7.623 0.312 RESID 561 (A): N 122.207 122.207 119.760 2.447 RESID 561 (A): HA 5.911 5.911 5.814 0.097 RESID 561 (A): C 176.577 176.577 175.566 1.011 RESID 561 (A): CA 50.977 50.977 51.502 -0.525 RESID 561 (A): CB 23.287 23.287 22.530 0.757 RESID 561 (A): H 7.910 7.910 7.589 0.321 RESID 562 (F): N 117.027 117.027 121.662 -4.635 RESID 562 (F): HA 4.636 4.636 4.743 -0.107 RESID 562 (F): C 170.988 170.988 173.270 -2.282 RESID 562 (F): CA 56.230 56.230 56.691 -0.461 RESID 562 (F): CB 41.046 41.046 43.373 -2.327 RESID 562 (F): H 8.075 8.075 8.566 -0.491 RESID 563 (K): N 120.420 120.420 125.383 -4.963 RESID 563 (K): HA 4.500 4.500 4.598 -0.098 RESID 563 (K): C 176.093 176.093 175.322 0.771 RESID 563 (K): CA 53.802 53.802 55.639 -1.837 RESID 563 (K): CB 33.679 33.679 32.884 0.795 RESID 563 (K): H 8.392 8.392 7.388 1.004 RESID 564 (X): N 132.535 132.535 10006.900 -9874.370 RESID 564 (X): HA 4.639 4.639 9999.360 -9994.720 RESID 564 (X): C 175.820 175.820 9997.720 -9821.900 RESID 564 (X): CA 57.545 57.545 9995.590 -9938.040 RESID 564 (X): CB 30.650 30.650 9998.230 -9967.580 RESID 564 (X): H 8.456 8.456 9999.300 -9990.840 RESID 565 (P): HA 4.380 4.380 4.340 0.040 RESID 565 (P): C 177.300 177.300 177.650 -0.350 RESID 565 (P): CA 64.393 64.393 65.058 -0.665 RESID 565 (P): CB 33.005 33.005 31.963 1.042 RESID 566 (I): N 118.529 118.529 117.014 1.515 RESID 566 (I): HA 4.131 4.131 4.052 0.079 RESID 566 (I): C 176.361 176.361 176.772 -0.411 RESID 566 (I): CA 63.699 63.699 63.865 -0.166 RESID 566 (I): CB 38.797 38.797 38.549 0.248 RESID 566 (I): H 8.528 8.528 7.724 0.804 RESID 567 (X): N 116.646 116.646 9995.490 -9878.840 RESID 567 (X): HA 4.932 4.932 9999.300 -9994.370 RESID 567 (X): C 176.175 176.175 9999.060 -9822.880 RESID 567 (X): CA 58.801 58.801 9997.620 -9938.820 RESID 567 (X): CB 31.243 31.243 9999.770 -9968.530 RESID 567 (X): H 7.770 7.770 9998.610 -9990.840 RESID 568 (K): N 116.867 116.867 118.303 -1.436 RESID 568 (K): HA 4.015 4.015 4.021 -0.006 RESID 568 (K): C 175.290 175.290 175.833 -0.543 RESID 568 (K): CA 57.874 57.874 57.408 0.466 RESID 568 (K): CB 28.635 28.635 29.043 -0.408 RESID 568 (K): H 8.038 8.038 8.137 -0.099 RESID 569 (E): N 120.683 120.683 118.603 2.080 RESID 569 (E): HA 4.472 4.472 4.640 -0.168 RESID 569 (E): C 175.851 175.851 175.743 0.108 RESID 569 (E): CA 56.201 56.201 54.847 1.354 RESID 569 (E): CB 31.343 31.343 31.930 -0.587 RESID 569 (E): H 8.380 8.380 7.818 0.562 RESID 570 (T): N 118.082 118.082 116.008 2.074 RESID 570 (T): HA 4.378 4.378 4.910 -0.532 RESID 570 (T): C 174.070 174.070 173.853 0.217 RESID 570 (T): CA 63.174 63.174 61.796 1.378 RESID 570 (T): CB 69.853 69.853 70.282 -0.429 RESID 570 (T): H 8.565 8.565 8.498 0.067 RESID 571 (V): N 132.533 132.533 127.698 4.835 RESID 571 (V): HA 3.871 3.871 4.431 -0.560 RESID 571 (V): C 174.198 174.198 174.615 -0.417 RESID 571 (V): CA 62.070 62.070 62.083 -0.013 RESID 571 (V): CB 31.930 31.930 33.191 -1.261 RESID 571 (V): H 8.740 8.740 8.931 -0.191 RESID 572 (T): N 116.229 116.229 120.117 -3.888 RESID 572 (T): HA 5.243 5.243 5.159 0.084 RESID 572 (T): C 175.803 175.803 175.139 0.664 RESID 572 (T): CA 60.095 60.095 60.094 0.001 RESID 572 (T): CB 70.889 70.889 71.696 -0.807 RESID 572 (T): H 8.089 8.089 8.255 -0.166 RESID 573 (G): N 110.544 110.544 111.498 -0.954 RESID 573 (G): C 172.769 172.769 173.973 -1.204 RESID 573 (G): CA 46.434 46.434 45.005 1.429 RESID 573 (G): H 8.871 8.871 8.594 0.277 RESID 574 (V): N 120.833 120.833 119.679 1.154 RESID 574 (V): HA 4.827 4.827 4.616 0.211 RESID 574 (V): C 173.472 173.472 174.249 -0.777 RESID 574 (V): CA 60.001 60.001 59.922 0.079 RESID 574 (V): CB 35.639 35.639 35.459 0.180 RESID 574 (V): H 9.473 9.473 8.934 0.539 RESID 575 (Y): N 126.796 126.796 127.250 -0.454 RESID 575 (Y): HA 3.561 3.561 4.614 -1.053 RESID 575 (Y): C 174.622 174.622 174.632 -0.010 RESID 575 (Y): CA 58.232 58.232 56.745 1.487 RESID 575 (Y): CB 37.264 37.264 38.118 -0.854 RESID 575 (Y): H 8.410 8.410 9.023 -0.613 RESID 576 (D): N 130.548 130.548 130.869 -0.321 RESID 576 (D): HA 4.430 4.430 4.553 -0.123 RESID 576 (D): C 174.399 174.399 175.812 -1.413 RESID 576 (D): CA 52.509 52.509 52.662 -0.153 RESID 576 (D): CB 42.012 42.012 40.411 1.601 RESID 576 (D): H 8.228 8.228 8.761 -0.533 RESID 577 (E): N 125.178 125.178 124.365 0.813 RESID 577 (E): HA 3.579 3.579 3.566 0.013 RESID 577 (E): C 178.103 178.103 177.749 0.354 RESID 577 (E): CA 58.707 58.707 57.420 1.287 RESID 577 (E): CB 29.510 29.510 28.153 1.357 RESID 577 (E): H 8.480 8.480 7.658 0.822 RESID 578 (E): N 117.933 117.933 120.095 -2.162 RESID 578 (E): HA 3.969 3.969 4.146 -0.177 RESID 578 (E): C 177.632 177.632 177.820 -0.188 RESID 578 (E): CA 59.039 59.039 58.092 0.947 RESID 578 (E): CB 29.386 29.386 29.703 -0.317 RESID 578 (E): H 8.126 8.126 7.835 0.291 RESID 579 (S): N 111.483 111.483 114.215 -2.732 RESID 579 (S): HA 4.343 4.343 4.428 -0.085 RESID 579 (S): C 176.070 176.070 175.836 0.234 RESID 579 (S): CA 58.557 58.557 59.158 -0.601 RESID 579 (S): CB 64.809 64.809 65.347 -0.537 RESID 579 (S): H 7.510 7.510 8.061 -0.551 RESID 580 (G): N 113.307 113.307 110.169 3.138 RESID 580 (G): C 173.600 173.600 173.297 0.303 RESID 580 (G): CA 46.106 46.106 44.729 1.377 RESID 580 (G): H 8.196 8.196 8.378 -0.182 RESID 581 (E): N 116.623 116.623 116.416 0.207 RESID 581 (E): HA 4.705 4.705 4.525 0.180 RESID 581 (E): C 174.750 174.750 175.126 -0.376 RESID 581 (E): CA 53.869 53.869 54.234 -0.365 RESID 581 (E): CB 32.610 32.610 32.079 0.531 RESID 581 (E): H 6.994 6.994 7.694 -0.700 RESID 582 (W): N 122.364 122.364 119.321 3.043 RESID 582 (W): HA 4.801 4.801 4.977 -0.176 RESID 582 (W): C 176.750 176.750 175.943 0.807 RESID 582 (W): CA 57.033 57.033 57.839 -0.806 RESID 582 (W): CB 28.857 28.857 30.133 -1.276 RESID 582 (W): H 8.841 8.841 8.703 0.138 RESID 583 (V): N 115.147 115.147 119.795 -4.648 RESID 583 (V): HA 5.116 5.116 5.151 -0.035 RESID 583 (V): C 175.063 175.063 174.324 0.739 RESID 583 (V): CA 59.398 59.398 60.369 -0.971 RESID 583 (V): CB 36.769 36.769 37.081 -0.312 RESID 583 (V): H 9.440 9.440 9.371 0.069 RESID 584 (W): N 123.710 123.710 125.057 -1.347 RESID 584 (W): HA 5.250 5.250 5.174 0.076 RESID 584 (W): C 176.436 176.436 174.903 1.533 RESID 584 (W): CA 54.401 54.401 54.987 -0.586 RESID 584 (W): CB 28.443 28.443 30.552 -2.109 RESID 584 (W): H 9.295 9.295 9.407 -0.112 RESID 585 (K): N 122.031 122.031 123.254 -1.223 RESID 585 (K): HA 4.563 4.563 4.932 -0.369 RESID 585 (K): C 178.886 178.886 177.384 1.502 RESID 585 (K): CA 56.313 56.313 54.497 1.816 RESID 585 (K): CB 33.433 33.433 34.822 -1.389 RESID 585 (K): H 8.689 8.689 8.450 0.239 RESID 586 (N): N 123.634 123.634 120.522 3.112 RESID 586 (N): HA 4.903 4.903 4.474 0.429 RESID 586 (N): C 176.043 176.043 173.903 2.140 RESID 586 (N): CA 54.702 54.702 54.263 0.439 RESID 586 (N): CB 37.052 37.052 37.617 -0.565 RESID 586 (N): H 8.830 8.830 9.206 -0.376 RESID 587 (T): N 114.536 114.536 114.088 0.448 RESID 587 (T): HA 5.482 5.482 5.319 0.163 RESID 587 (T): C 171.882 171.882 173.119 -1.237 RESID 587 (T): CA 63.252 63.252 61.672 1.580 RESID 587 (T): CB 73.106 73.106 72.417 0.689 RESID 587 (T): H 8.179 8.179 8.017 0.162 RESID 588 (I): N 120.751 120.751 120.873 -0.122 RESID 588 (I): HA 4.431 4.431 4.451 -0.020 RESID 588 (I): C 171.550 171.550 172.496 -0.946 RESID 588 (I): CA 58.960 58.960 59.856 -0.896 RESID 588 (I): CB 43.352 43.352 42.187 1.165 RESID 588 (I): H 8.984 8.984 8.981 0.003 RESID 589 (E): N 125.535 125.535 127.486 -1.951 RESID 589 (E): HA 4.811 4.811 4.768 0.043 RESID 589 (E): C 175.587 175.587 174.776 0.811 RESID 589 (E): CA 54.161 54.161 54.156 0.005 RESID 589 (E): CB 31.623 31.623 32.340 -0.717 RESID 589 (E): H 8.337 8.337 8.173 0.164 RESID 590 (V): N 126.684 126.684 125.900 0.784 RESID 590 (V): HA 3.987 3.987 4.345 -0.358 RESID 590 (V): C 176.078 176.078 175.999 0.079 RESID 590 (V): CA 61.574 61.574 60.583 0.991 RESID 590 (V): CB 33.828 33.828 33.896 -0.068 RESID 590 (V): H 9.013 9.013 8.959 0.054 RESID 591 (N): N 127.075 127.075 126.209 0.866 RESID 591 (N): HA 4.303 4.303 4.369 -0.066 RESID 591 (N): C 175.223 175.223 175.475 -0.252 RESID 591 (N): CA 54.048 54.048 55.375 -1.327 RESID 591 (N): CB 37.769 37.769 38.298 -0.529 RESID 591 (N): H 9.347 9.347 9.198 0.149 RESID 592 (G): N 104.628 104.628 106.770 -2.142 RESID 592 (G): C 172.842 172.842 173.111 -0.269 RESID 592 (G): CA 45.281 45.281 44.963 0.318 RESID 592 (G): H 8.990 8.990 8.036 0.954 RESID 593 (K): N 120.387 120.387 120.562 -0.175 RESID 593 (K): HA 4.187 4.187 4.693 -0.506 RESID 593 (K): C 173.344 173.344 174.404 -1.060 RESID 593 (K): CA 54.139 54.139 54.330 -0.191 RESID 593 (K): CB 34.946 34.946 36.519 -1.573 RESID 593 (K): H 7.485 7.485 7.984 -0.499 RESID 594 (Y): N 119.730 119.730 119.400 0.330 RESID 594 (Y): HA 4.831 4.831 4.783 0.048 RESID 594 (Y): C 173.851 173.851 175.598 -1.747 RESID 594 (Y): CA 56.928 56.928 58.241 -1.313 RESID 594 (Y): CB 37.574 37.574 40.057 -2.483 RESID 594 (Y): H 7.092 7.092 8.171 -1.079 RESID 595 (F): N 116.435 116.435 117.149 -0.714 RESID 595 (F): HA 5.038 5.038 4.748 0.290 RESID 595 (F): C 177.013 177.013 174.022 2.991 RESID 595 (F): CA 55.528 55.528 57.072 -1.544 RESID 595 (F): CB 45.398 45.398 44.221 1.177 RESID 595 (F): H 8.459 8.459 8.881 -0.422 RESID 596 (X): N 118.187 118.187 10000.600 -9882.410 RESID 596 (X): HA 6.064 6.064 9999.650 -9993.590 RESID 596 (X): CA 58.668 58.668 9998.410 -9939.740 RESID 596 (X): CB 32.486 32.486 10000.900 -9968.410 RESID 596 (X): H 9.113 9.113 9999.860 -9990.750 RESID 597 (S): N 118.403 118.403 121.131 -2.728 RESID 597 (S): HA 4.798 4.798 4.255 0.543 RESID 597 (S): C 179.336 179.336 176.648 2.688 RESID 597 (S): CA 60.633 60.633 62.185 -1.552 RESID 597 (S): CB 62.965 62.965 63.433 -0.468 RESID 597 (S): H 8.110 8.110 8.942 -0.832 RESID 598 (T): N 111.927 111.927 116.548 -4.621 RESID 598 (T): HA 3.991 3.991 4.247 -0.256 RESID 598 (T): C 178.244 178.244 176.211 2.033 RESID 598 (T): CA 64.766 64.766 65.124 -0.357 RESID 598 (T): CB 67.467 67.467 68.239 -0.772 RESID 598 (T): H 9.120 9.120 8.611 0.509 RESID 599 (X): N 117.596 117.596 10000.300 -9882.700 RESID 599 (X): HA 4.055 4.055 9998.910 -9994.860 RESID 599 (X): C 177.266 177.266 10000.800 -9823.530 RESID 599 (X): CA 63.602 63.602 10002.700 -9939.100 RESID 599 (X): CB 30.014 30.014 9997.300 -9967.290 RESID 599 (X): H 6.935 6.935 9998.920 -9991.990 RESID 600 (Y): N 119.532 119.532 120.442 -0.910 RESID 600 (Y): HA 3.597 3.597 4.010 -0.413 RESID 600 (Y): C 177.533 177.533 176.971 0.562 RESID 600 (Y): CA 62.134 62.134 60.877 1.257 RESID 600 (Y): CB 39.421 39.421 38.184 1.237 RESID 600 (Y): H 8.396 8.396 8.706 -0.310 RESID 601 (X): N 117.457 117.457 9997.500 -9880.040 RESID 601 (X): HA 4.126 4.126 9998.610 -9994.480 RESID 601 (X): CA 60.119 60.119 10001.800 -9941.680 RESID 601 (X): CB 29.903 29.903 9999.340 -9969.440 RESID 601 (X): H 8.417 8.417 9998.940 -9990.520 RESID 602 (E): N 118.228 118.228 118.538 -0.310 RESID 602 (E): HA 4.081 4.081 4.148 -0.067 RESID 602 (E): C 177.912 177.912 177.803 0.109 RESID 602 (E): CA 58.160 58.160 58.003 0.157 RESID 602 (E): CB 29.733 29.733 30.055 -0.322 RESID 602 (E): H 8.094 8.094 7.903 0.191 RESID 603 (T): N 111.252 111.252 118.866 -7.614 RESID 603 (T): HA 4.265 4.265 4.280 -0.015 RESID 603 (T): C 175.279 175.279 173.578 1.701 RESID 603 (T): CA 63.116 63.116 61.524 1.592 RESID 603 (T): CB 69.801 69.801 67.637 2.164 RESID 603 (T): H 7.578 7.578 7.924 -0.346 RESID 604 (S): N 117.291 117.291 117.320 -0.029 RESID 604 (S): HA 4.221 4.221 3.682 0.539 RESID 604 (S): C 174.838 174.838 174.120 0.718 RESID 604 (S): CA 59.105 59.105 57.858 1.247 RESID 604 (S): CB 63.387 63.387 63.670 -0.283 RESID 604 (S): H 7.849 7.849 7.519 0.330 RESID 605 (Q): N 120.747 120.747 121.998 -1.251 RESID 605 (Q): C 175.801 175.801 174.880 0.921 RESID 605 (Q): CA 56.080 56.080 55.184 0.896 RESID 605 (Q): CB 28.926 28.926 30.876 -1.950 RESID 605 (Q): H 7.971 7.971 8.361 -0.390 N HA C CA CB H RESID 536 (E): -0.878 -0.058 0.070 0.453 -0.012 -0.210 RESID 537 (F): 0.940 0.385 1.716 0.200 1.246 0.318 RESID 538 (S): 1.969 -0.024 0.481 0.847 -0.128 0.414 RESID 539 (D): 1.520 0.222 0.498 0.233 -0.085 0.004 RESID 540 (R): -1.287 -0.163 0.923 0.676 -0.606 0.013 RESID 541 (S): -1.680 -0.259 -0.019 2.235 -0.989 -0.202 RESID 542 (N): -2.211 -0.014 -0.396 -0.030 0.695 -0.422 RESID 543 (E): 0.780 -0.077 0.723 -0.080 0.525 0.537 RESID 544 (L): 1.423 -0.316 0.557 1.442 -0.267 0.101 RESID 545 (E): -0.967 -0.035 0.107 -1.137 -0.237 0.191 RESID 546 (I): 2.490 -0.258 0.644 0.086 0.162 0.306 RESID 547 (R): 0.416 0.106 -1.671 -0.970 0.353 -0.007 RESID 548 (G): -0.831 ----- 0.448 0.426 ----- 0.013 RESID 549 (K): -0.519 -0.188 -0.114 1.500 -0.578 -0.228 RESID 550 (Y): -0.250 0.047 0.546 -0.193 0.616 -0.026 RESID 551 (V): -2.216 0.244 0.805 -1.698 -0.453 -0.142 RESID 552 (V): 0.637 -0.341 0.276 0.778 -0.714 0.293 RESID 553 (V): 1.297 -1.794 ----- 3.334 -3.028 -0.241 RESID 554 (P): ----- -0.180 1.433 0.204 0.590 ----- RESID 555 (E): -0.998 0.330 0.609 -0.263 1.241 0.169 RESID 556 (T): -2.955 -0.059 0.061 -0.935 0.254 -0.460 RESID 557 (S): -0.932 0.149 1.378 0.152 0.742 -0.152 RESID 558 (Q): 4.604 0.193 0.571 -0.416 1.713 0.777 RESID 559 (D): -5.661 -0.174 -0.770 -0.680 0.919 -0.377 RESID 560 (M): -1.778 0.109 0.729 0.042 1.306 0.312 RESID 561 (A): 2.447 0.097 1.011 -0.525 0.757 0.321 RESID 562 (F): -4.635 -0.107 -2.282 -0.461 -2.327 -0.491 RESID 563 (K): -4.963 -0.098 0.771 -1.837 0.795 1.004 RESID 564 (X): -9874.370 -9994.720 -9821.900 -9938.040 -9967.580 -9990.840 RESID 565 (P): ----- 0.040 -0.350 -0.665 1.042 ----- RESID 566 (I): 1.515 0.079 -0.411 -0.166 0.248 0.804 RESID 567 (X): -9878.840 -9994.370 -9822.880 -9938.820 -9968.530 -9990.840 RESID 568 (K): -1.436 -0.006 -0.543 0.466 -0.408 -0.099 RESID 569 (E): 2.080 -0.168 0.108 1.354 -0.587 0.562 RESID 570 (T): 2.074 -0.532 0.217 1.378 -0.429 0.067 RESID 571 (V): 4.835 -0.560 -0.417 -0.013 -1.261 -0.191 RESID 572 (T): -3.888 0.084 0.664 0.001 -0.807 -0.166 RESID 573 (G): -0.954 ----- -1.204 1.429 ----- 0.277 RESID 574 (V): 1.154 0.211 -0.777 0.079 0.180 0.539 RESID 575 (Y): -0.454 -1.053 -0.010 1.487 -0.854 -0.613 RESID 576 (D): -0.321 -0.123 -1.413 -0.153 1.601 -0.533 RESID 577 (E): 0.813 0.013 0.354 1.287 1.357 0.822 RESID 578 (E): -2.162 -0.177 -0.188 0.947 -0.317 0.291 RESID 579 (S): -2.732 -0.085 0.234 -0.601 -0.537 -0.551 RESID 580 (G): 3.138 ----- 0.303 1.377 ----- -0.182 RESID 581 (E): 0.207 0.180 -0.376 -0.365 0.531 -0.700 RESID 582 (W): 3.043 -0.176 0.807 -0.806 -1.276 0.138 RESID 583 (V): -4.648 -0.035 0.739 -0.971 -0.312 0.069 RESID 584 (W): -1.347 0.076 1.533 -0.586 -2.109 -0.112 RESID 585 (K): -1.223 -0.369 1.502 1.816 -1.389 0.239 RESID 586 (N): 3.112 0.429 2.140 0.439 -0.565 -0.376 RESID 587 (T): 0.448 0.163 -1.237 1.580 0.689 0.162 RESID 588 (I): -0.122 -0.020 -0.946 -0.896 1.165 0.003 RESID 589 (E): -1.951 0.043 0.811 0.005 -0.717 0.164 RESID 590 (V): 0.784 -0.358 0.079 0.991 -0.068 0.054 RESID 591 (N): 0.866 -0.066 -0.252 -1.327 -0.529 0.149 RESID 592 (G): -2.142 ----- -0.269 0.318 ----- 0.954 RESID 593 (K): -0.175 -0.506 -1.060 -0.191 -1.573 -0.499 RESID 594 (Y): 0.330 0.048 -1.747 -1.313 -2.483 -1.079 RESID 595 (F): -0.714 0.290 2.991 -1.544 1.177 -0.422 RESID 596 (X): -9882.410 -9993.590 ----- -9939.740 -9968.410 -9990.750 RESID 597 (S): -2.728 0.543 2.688 -1.552 -0.468 -0.832 RESID 598 (T): -4.621 -0.256 2.033 -0.357 -0.772 0.509 RESID 599 (X): -9882.700 -9994.860 -9823.530 -9939.100 -9967.290 -9991.990 RESID 600 (Y): -0.910 -0.413 0.562 1.257 1.237 -0.310 RESID 601 (X): -9880.040 -9994.480 ----- -9941.680 -9969.440 -9990.520 RESID 602 (E): -0.310 -0.067 0.109 0.157 -0.322 0.191 RESID 603 (T): -7.614 -0.015 1.701 1.592 2.164 -0.346 RESID 604 (S): -0.029 0.539 0.718 1.247 -0.283 0.330 RESID 605 (Q): -1.251 ----- 0.921 0.896 -1.950 -0.390 DATA CS_STAT_INFO N RMS: 2679.004 ppm Count: 68 Average Difference: 726.911 +/- 2597.671 ppm DATA CS_STAT_INFO HA RMS: 2597.921 ppm Count: 74 Average Difference: 675.367 +/- 2525.724 ppm DATA CS_STAT_INFO C RMS: 2063.195 ppm Count: 68 Average Difference: 433.087 +/- 2032.226 ppm DATA CS_STAT_INFO CA RMS: 2637.664 ppm Count: 71 Average Difference: 699.794 +/- 2561.240 ppm DATA CS_STAT_INFO CB RMS: 2723.118 ppm Count: 67 Average Difference: 743.990 +/- 2639.284 ppm DATA CS_STAT_INFO HN RMS: 2709.187 ppm Count: 68 Average Difference: 734.621 +/- 2627.074 ppm ############################################################################ For conformer 2: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.533 -0.068 RESID 535 (S): C 174.718 174.718 172.973 1.745 RESID 535 (S): CA 58.323 58.323 57.622 0.701 RESID 535 (S): CB 63.845 63.845 64.371 -0.526 RESID 536 (E): N 122.899 122.899 122.020 0.879 RESID 536 (E): HA 4.201 4.201 3.952 0.249 RESID 536 (E): C 176.241 176.241 176.392 -0.151 RESID 536 (E): CA 57.077 57.077 56.380 0.697 RESID 536 (E): CB 29.832 29.832 30.015 -0.183 RESID 536 (E): H 8.638 8.638 8.438 0.200 RESID 537 (F): N 120.390 120.390 120.369 0.021 RESID 537 (F): HA 4.641 4.641 4.394 0.247 RESID 537 (F): C 176.005 176.005 176.032 -0.027 RESID 537 (F): CA 57.804 57.804 59.230 -1.426 RESID 537 (F): CB 39.450 39.450 39.211 0.240 RESID 537 (F): H 8.266 8.266 8.110 0.156 RESID 538 (S): N 117.148 117.148 113.906 3.242 RESID 538 (S): HA 4.399 4.399 4.673 -0.274 RESID 538 (S): C 174.167 174.167 172.660 1.507 RESID 538 (S): CA 58.437 58.437 57.550 0.887 RESID 538 (S): CB 63.956 63.956 66.010 -2.054 RESID 538 (S): H 8.194 8.194 7.617 0.577 RESID 539 (D): N 122.404 122.404 123.005 -0.601 RESID 539 (D): HA 4.586 4.586 4.730 -0.144 RESID 539 (D): C 176.496 176.496 177.329 -0.833 RESID 539 (D): CA 54.471 54.471 54.760 -0.289 RESID 539 (D): CB 41.021 41.021 41.231 -0.210 RESID 539 (D): H 8.333 8.333 8.491 -0.158 RESID 540 (R): N 121.337 121.337 126.082 -4.745 RESID 540 (R): HA 4.363 4.363 4.286 0.077 RESID 540 (R): C 176.889 176.889 176.136 0.753 RESID 540 (R): CA 56.406 56.406 55.856 0.550 RESID 540 (R): CB 30.365 30.365 28.436 1.929 RESID 540 (R): H 8.293 8.293 8.486 -0.193 RESID 541 (S): N 116.606 116.606 116.844 -0.238 RESID 541 (S): HA 4.319 4.319 4.510 -0.191 RESID 541 (S): C 175.060 175.060 175.620 -0.560 RESID 541 (S): CA 59.655 59.655 57.489 2.166 RESID 541 (S): CB 63.417 63.417 64.540 -1.123 RESID 541 (S): H 8.369 8.369 8.037 0.332 RESID 542 (N): N 120.759 120.759 118.963 1.796 RESID 542 (N): HA 4.700 4.700 4.471 0.229 RESID 542 (N): C 175.903 175.903 177.098 -1.195 RESID 542 (N): CA 53.788 53.788 56.086 -2.297 RESID 542 (N): CB 38.728 38.728 38.247 0.481 RESID 542 (N): H 8.451 8.451 8.840 -0.389 RESID 543 (E): N 120.886 120.886 120.588 0.298 RESID 543 (E): HA 3.991 3.991 4.066 -0.075 RESID 543 (E): C 177.658 177.658 178.148 -0.490 RESID 543 (E): CA 58.789 58.789 59.122 -0.333 RESID 543 (E): CB 29.754 29.754 29.346 0.408 RESID 543 (E): H 8.257 8.257 7.869 0.388 RESID 544 (L): N 119.978 119.978 118.707 1.271 RESID 544 (L): HA 4.087 4.087 4.112 -0.025 RESID 544 (L): C 179.340 179.340 179.370 -0.030 RESID 544 (L): CA 57.198 57.198 57.947 -0.748 RESID 544 (L): CB 41.611 41.611 41.066 0.545 RESID 544 (L): H 8.104 8.104 7.629 0.475 RESID 545 (E): N 120.432 120.432 119.511 0.921 RESID 545 (E): HA 4.060 4.060 4.155 -0.095 RESID 545 (E): C 178.371 178.371 178.545 -0.174 RESID 545 (E): CA 58.243 58.243 59.186 -0.943 RESID 545 (E): CB 29.565 29.565 29.599 -0.034 RESID 545 (E): H 7.995 7.995 7.533 0.462 RESID 546 (I): N 119.751 119.751 118.091 1.660 RESID 546 (I): HA 3.624 3.624 3.856 -0.232 RESID 546 (I): C 178.857 178.857 178.180 0.677 RESID 546 (I): CA 63.839 63.839 63.426 0.413 RESID 546 (I): CB 37.654 37.654 37.495 0.159 RESID 546 (I): H 7.828 7.828 8.119 -0.291 RESID 547 (R): N 120.304 120.304 119.335 0.969 RESID 547 (R): HA 4.357 4.357 4.479 -0.122 RESID 547 (R): C 176.842 176.842 178.546 -1.704 RESID 547 (R): CA 57.875 57.875 58.594 -0.719 RESID 547 (R): CB 30.460 30.460 30.184 0.276 RESID 547 (R): H 8.313 8.313 7.933 0.380 RESID 548 (G): N 104.777 104.777 106.141 -1.364 RESID 548 (G): C 175.105 175.105 174.305 0.800 RESID 548 (G): CA 45.460 45.460 45.007 0.453 RESID 548 (G): H 7.823 7.823 7.725 0.098 RESID 549 (K): N 122.134 122.134 122.666 -0.532 RESID 549 (K): HA 4.377 4.377 4.540 -0.163 RESID 549 (K): C 175.156 175.156 175.334 -0.178 RESID 549 (K): CA 57.373 57.373 55.154 2.219 RESID 549 (K): CB 32.147 32.147 32.499 -0.352 RESID 549 (K): H 7.257 7.257 7.376 -0.119 RESID 550 (Y): N 117.482 117.482 118.329 -0.847 RESID 550 (Y): HA 5.758 5.758 5.659 0.099 RESID 550 (Y): C 174.650 174.650 174.028 0.622 RESID 550 (Y): CA 56.030 56.030 56.206 -0.176 RESID 550 (Y): CB 42.227 42.227 41.603 0.624 RESID 550 (Y): H 8.108 8.108 8.063 0.045 RESID 551 (V): N 117.964 117.964 120.139 -2.175 RESID 551 (V): HA 4.459 4.459 4.390 0.069 RESID 551 (V): C 174.974 174.974 174.332 0.642 RESID 551 (V): CA 60.038 60.038 61.342 -1.304 RESID 551 (V): CB 36.793 36.793 36.825 -0.033 RESID 551 (V): H 8.549 8.549 8.493 0.056 RESID 552 (V): N 126.679 126.679 126.432 0.247 RESID 552 (V): HA 4.159 4.159 4.540 -0.381 RESID 552 (V): C 175.545 175.545 174.990 0.555 RESID 552 (V): CA 63.152 63.152 62.245 0.907 RESID 552 (V): CB 31.958 31.958 32.401 -0.444 RESID 552 (V): H 8.642 8.642 8.370 0.272 RESID 553 (V): N 129.744 129.744 128.222 1.522 RESID 553 (V): HA 2.459 2.459 4.352 -1.893 RESID 553 (V): CA 61.168 61.168 57.847 3.321 RESID 553 (V): CB 31.384 31.384 34.737 -3.353 RESID 553 (V): H 8.341 8.341 8.500 -0.159 RESID 554 (P): HA 4.388 4.388 4.861 -0.473 RESID 554 (P): C 178.374 178.374 177.661 0.713 RESID 554 (P): CA 62.576 62.576 62.316 0.259 RESID 554 (P): CB 32.755 32.755 32.733 0.022 RESID 555 (E): N 122.440 122.440 122.619 -0.179 RESID 555 (E): HA 4.054 4.054 3.621 0.433 RESID 555 (E): C 176.757 176.757 176.716 0.041 RESID 555 (E): CA 58.501 58.501 59.580 -1.079 RESID 555 (E): CB 29.413 29.413 29.191 0.223 RESID 555 (E): H 8.904 8.904 8.945 -0.041 RESID 556 (T): N 104.703 104.703 106.051 -1.348 RESID 556 (T): HA 4.152 4.152 4.245 -0.093 RESID 556 (T): C 175.161 175.161 175.022 0.139 RESID 556 (T): CA 61.379 61.379 62.237 -0.858 RESID 556 (T): CB 68.976 68.976 68.420 0.556 RESID 556 (T): H 7.160 7.160 7.807 -0.647 RESID 557 (S): N 116.705 116.705 118.805 -2.100 RESID 557 (S): HA 4.529 4.529 4.375 0.154 RESID 557 (S): C 175.325 175.325 173.459 1.866 RESID 557 (S): CA 58.036 58.036 58.084 -0.048 RESID 557 (S): CB 63.214 63.214 62.570 0.644 RESID 557 (S): H 7.405 7.405 7.508 -0.103 RESID 558 (Q): N 127.356 127.356 125.901 1.455 RESID 558 (Q): HA 4.169 4.169 3.998 0.171 RESID 558 (Q): C 176.491 176.491 174.754 1.737 RESID 558 (Q): CA 57.594 57.594 57.180 0.414 RESID 558 (Q): CB 28.773 28.773 27.744 1.029 RESID 558 (Q): H 8.915 8.915 8.176 0.739 RESID 559 (D): N 116.840 116.840 114.891 1.949 RESID 559 (D): HA 4.485 4.485 4.208 0.277 RESID 559 (D): C 175.554 175.554 175.835 -0.281 RESID 559 (D): CA 53.203 53.203 55.098 -1.895 RESID 559 (D): CB 40.526 40.526 39.259 1.267 RESID 559 (D): H 8.275 8.275 8.885 -0.610 RESID 560 (M): N 112.866 112.866 110.446 2.420 RESID 560 (M): HA 3.899 3.899 3.853 0.046 RESID 560 (M): C 175.044 175.044 174.576 0.468 RESID 560 (M): CA 56.400 56.400 56.490 -0.090 RESID 560 (M): CB 30.933 30.933 29.571 1.362 RESID 560 (M): H 7.935 7.935 7.732 0.203 RESID 561 (A): N 122.207 122.207 119.297 2.910 RESID 561 (A): HA 5.911 5.911 6.044 -0.133 RESID 561 (A): C 176.577 176.577 175.728 0.849 RESID 561 (A): CA 50.977 50.977 51.317 -0.340 RESID 561 (A): CB 23.287 23.287 22.802 0.485 RESID 561 (A): H 7.910 7.910 7.704 0.206 RESID 562 (F): N 117.027 117.027 123.715 -6.688 RESID 562 (F): HA 4.636 4.636 4.667 -0.031 RESID 562 (F): C 170.988 170.988 173.797 -2.809 RESID 562 (F): CA 56.230 56.230 57.033 -0.804 RESID 562 (F): CB 41.046 41.046 43.827 -2.781 RESID 562 (F): H 8.075 8.075 8.676 -0.601 RESID 563 (K): N 120.420 120.420 125.149 -4.729 RESID 563 (K): HA 4.500 4.500 4.667 -0.167 RESID 563 (K): C 176.093 176.093 175.735 0.358 RESID 563 (K): CA 53.802 53.802 55.070 -1.268 RESID 563 (K): CB 33.679 33.679 33.396 0.283 RESID 563 (K): H 8.392 8.392 7.469 0.923 RESID 564 (X): N 132.535 132.535 10007.800 -9875.260 RESID 564 (X): HA 4.639 4.639 9999.170 -9994.530 RESID 564 (X): C 175.820 175.820 9997.940 -9822.120 RESID 564 (X): CA 57.545 57.545 9995.710 -9938.170 RESID 564 (X): CB 30.650 30.650 9998.380 -9967.730 RESID 564 (X): H 8.456 8.456 9999.470 -9991.010 RESID 565 (P): HA 4.380 4.380 4.379 0.001 RESID 565 (P): C 177.300 177.300 176.933 0.367 RESID 565 (P): CA 64.393 64.393 64.854 -0.461 RESID 565 (P): CB 33.005 33.005 31.691 1.314 RESID 566 (I): N 118.529 118.529 119.069 -0.540 RESID 566 (I): HA 4.131 4.131 3.973 0.158 RESID 566 (I): C 176.361 176.361 177.509 -1.148 RESID 566 (I): CA 63.699 63.699 63.722 -0.023 RESID 566 (I): CB 38.797 38.797 38.394 0.403 RESID 566 (I): H 8.528 8.528 8.115 0.413 RESID 567 (X): N 116.646 116.646 9994.160 -9877.510 RESID 567 (X): HA 4.932 4.932 9999.440 -9994.510 RESID 567 (X): C 176.175 176.175 9998.780 -9822.610 RESID 567 (X): CA 58.801 58.801 9997.440 -9938.640 RESID 567 (X): CB 31.243 31.243 10000.500 -9969.260 RESID 567 (X): H 7.770 7.770 9998.740 -9990.970 RESID 568 (K): N 116.867 116.867 119.103 -2.236 RESID 568 (K): HA 4.015 4.015 3.966 0.049 RESID 568 (K): C 175.290 175.290 175.475 -0.185 RESID 568 (K): CA 57.874 57.874 57.625 0.249 RESID 568 (K): CB 28.635 28.635 29.693 -1.058 RESID 568 (K): H 8.038 8.038 7.972 0.066 RESID 569 (E): N 120.683 120.683 118.543 2.140 RESID 569 (E): HA 4.472 4.472 4.605 -0.133 RESID 569 (E): C 175.851 175.851 176.148 -0.297 RESID 569 (E): CA 56.201 56.201 54.963 1.238 RESID 569 (E): CB 31.343 31.343 33.026 -1.683 RESID 569 (E): H 8.380 8.380 7.710 0.670 RESID 570 (T): N 118.082 118.082 118.260 -0.178 RESID 570 (T): HA 4.378 4.378 4.881 -0.503 RESID 570 (T): C 174.070 174.070 174.445 -0.375 RESID 570 (T): CA 63.174 63.174 62.495 0.679 RESID 570 (T): CB 69.853 69.853 69.375 0.478 RESID 570 (T): H 8.565 8.565 8.524 0.041 RESID 571 (V): N 132.533 132.533 127.655 4.878 RESID 571 (V): HA 3.871 3.871 4.539 -0.668 RESID 571 (V): C 174.198 174.198 174.537 -0.339 RESID 571 (V): CA 62.070 62.070 61.130 0.940 RESID 571 (V): CB 31.930 31.930 33.290 -1.360 RESID 571 (V): H 8.740 8.740 8.992 -0.252 RESID 572 (T): N 116.229 116.229 120.198 -3.969 RESID 572 (T): HA 5.243 5.243 5.253 -0.010 RESID 572 (T): C 175.803 175.803 175.155 0.648 RESID 572 (T): CA 60.095 60.095 60.097 -0.002 RESID 572 (T): CB 70.889 70.889 71.583 -0.694 RESID 572 (T): H 8.089 8.089 8.320 -0.232 RESID 573 (G): N 110.544 110.544 111.656 -1.112 RESID 573 (G): C 172.769 172.769 173.853 -1.084 RESID 573 (G): CA 46.434 46.434 44.772 1.662 RESID 573 (G): H 8.871 8.871 8.585 0.286 RESID 574 (V): N 120.833 120.833 119.093 1.740 RESID 574 (V): HA 4.827 4.827 4.691 0.136 RESID 574 (V): C 173.472 173.472 174.083 -0.611 RESID 574 (V): CA 60.001 60.001 59.307 0.694 RESID 574 (V): CB 35.639 35.639 35.714 -0.075 RESID 574 (V): H 9.473 9.473 8.824 0.649 RESID 575 (Y): N 126.796 126.796 125.561 1.235 RESID 575 (Y): HA 3.561 3.561 4.820 -1.259 RESID 575 (Y): C 174.622 174.622 175.129 -0.507 RESID 575 (Y): CA 58.232 58.232 58.761 -0.529 RESID 575 (Y): CB 37.264 37.264 39.162 -1.898 RESID 575 (Y): H 8.410 8.410 8.883 -0.473 RESID 576 (D): N 130.548 130.548 127.044 3.504 RESID 576 (D): HA 4.430 4.430 4.469 -0.039 RESID 576 (D): C 174.399 174.399 175.510 -1.111 RESID 576 (D): CA 52.509 52.509 52.610 -0.101 RESID 576 (D): CB 42.012 42.012 42.446 -0.434 RESID 576 (D): H 8.228 8.228 8.331 -0.103 RESID 577 (E): N 125.178 125.178 124.556 0.622 RESID 577 (E): HA 3.579 3.579 4.134 -0.555 RESID 577 (E): C 178.103 178.103 177.169 0.934 RESID 577 (E): CA 58.707 58.707 57.476 1.231 RESID 577 (E): CB 29.510 29.510 29.072 0.438 RESID 577 (E): H 8.480 8.480 8.635 -0.155 RESID 578 (E): N 117.933 117.933 120.574 -2.641 RESID 578 (E): HA 3.969 3.969 4.289 -0.320 RESID 578 (E): C 177.632 177.632 177.748 -0.116 RESID 578 (E): CA 59.039 59.039 57.728 1.311 RESID 578 (E): CB 29.386 29.386 29.834 -0.448 RESID 578 (E): H 8.126 8.126 8.264 -0.138 RESID 579 (S): N 111.483 111.483 112.333 -0.850 RESID 579 (S): HA 4.343 4.343 4.483 -0.140 RESID 579 (S): C 176.070 176.070 174.576 1.494 RESID 579 (S): CA 58.557 58.557 57.966 0.591 RESID 579 (S): CB 64.809 64.809 64.085 0.724 RESID 579 (S): H 7.510 7.510 8.415 -0.905 RESID 580 (G): N 113.307 113.307 110.035 3.272 RESID 580 (G): C 173.600 173.600 173.999 -0.399 RESID 580 (G): CA 46.106 46.106 45.048 1.058 RESID 580 (G): H 8.196 8.196 7.568 0.628 RESID 581 (E): N 116.623 116.623 118.131 -1.508 RESID 581 (E): HA 4.705 4.705 4.465 0.240 RESID 581 (E): C 174.750 174.750 174.638 0.112 RESID 581 (E): CA 53.869 53.869 53.833 0.036 RESID 581 (E): CB 32.610 32.610 32.438 0.172 RESID 581 (E): H 6.994 6.994 7.863 -0.869 RESID 582 (W): N 122.364 122.364 117.668 4.696 RESID 582 (W): HA 4.801 4.801 5.123 -0.322 RESID 582 (W): C 176.750 176.750 176.154 0.596 RESID 582 (W): CA 57.033 57.033 56.550 0.483 RESID 582 (W): CB 28.857 28.857 31.346 -2.489 RESID 582 (W): H 8.841 8.841 8.331 0.510 RESID 583 (V): N 115.147 115.147 119.097 -3.950 RESID 583 (V): HA 5.116 5.116 4.875 0.241 RESID 583 (V): C 175.063 175.063 174.179 0.884 RESID 583 (V): CA 59.398 59.398 60.912 -1.514 RESID 583 (V): CB 36.769 36.769 36.984 -0.215 RESID 583 (V): H 9.440 9.440 9.315 0.125 RESID 584 (W): N 123.710 123.710 125.890 -2.180 RESID 584 (W): HA 5.250 5.250 5.181 0.069 RESID 584 (W): C 176.436 176.436 175.362 1.074 RESID 584 (W): CA 54.401 54.401 54.587 -0.186 RESID 584 (W): CB 28.443 28.443 29.378 -0.935 RESID 584 (W): H 9.295 9.295 9.284 0.011 RESID 585 (K): N 122.031 122.031 123.961 -1.930 RESID 585 (K): HA 4.563 4.563 4.175 0.388 RESID 585 (K): C 178.886 178.886 177.708 1.178 RESID 585 (K): CA 56.313 56.313 58.030 -1.717 RESID 585 (K): CB 33.433 33.433 33.118 0.315 RESID 585 (K): H 8.689 8.689 8.680 0.009 RESID 586 (N): N 123.634 123.634 119.889 3.745 RESID 586 (N): HA 4.903 4.903 4.549 0.354 RESID 586 (N): C 176.043 176.043 173.992 2.051 RESID 586 (N): CA 54.702 54.702 54.597 0.105 RESID 586 (N): CB 37.052 37.052 37.215 -0.163 RESID 586 (N): H 8.830 8.830 9.014 -0.184 RESID 587 (T): N 114.536 114.536 113.834 0.702 RESID 587 (T): HA 5.482 5.482 5.259 0.223 RESID 587 (T): C 171.882 171.882 173.171 -1.289 RESID 587 (T): CA 63.252 63.252 61.719 1.533 RESID 587 (T): CB 73.106 73.106 72.108 0.998 RESID 587 (T): H 8.179 8.179 8.205 -0.026 RESID 588 (I): N 120.751 120.751 122.168 -1.417 RESID 588 (I): HA 4.431 4.431 4.463 -0.032 RESID 588 (I): C 171.550 171.550 172.725 -1.175 RESID 588 (I): CA 58.960 58.960 59.467 -0.507 RESID 588 (I): CB 43.352 43.352 42.197 1.155 RESID 588 (I): H 8.984 8.984 9.016 -0.032 RESID 589 (E): N 125.535 125.535 128.212 -2.677 RESID 589 (E): HA 4.811 4.811 4.941 -0.130 RESID 589 (E): C 175.587 175.587 174.987 0.600 RESID 589 (E): CA 54.161 54.161 54.318 -0.157 RESID 589 (E): CB 31.623 31.623 32.137 -0.514 RESID 589 (E): H 8.337 8.337 8.231 0.106 RESID 590 (V): N 126.684 126.684 126.541 0.143 RESID 590 (V): HA 3.987 3.987 4.362 -0.375 RESID 590 (V): C 176.078 176.078 176.018 0.060 RESID 590 (V): CA 61.574 61.574 60.399 1.175 RESID 590 (V): CB 33.828 33.828 33.613 0.215 RESID 590 (V): H 9.013 9.013 9.124 -0.111 RESID 591 (N): N 127.075 127.075 126.510 0.565 RESID 591 (N): HA 4.303 4.303 4.369 -0.066 RESID 591 (N): C 175.223 175.223 175.553 -0.330 RESID 591 (N): CA 54.048 54.048 55.443 -1.395 RESID 591 (N): CB 37.769 37.769 38.396 -0.627 RESID 591 (N): H 9.347 9.347 9.285 0.062 RESID 592 (G): N 104.628 104.628 106.644 -2.016 RESID 592 (G): C 172.842 172.842 173.304 -0.462 RESID 592 (G): CA 45.281 45.281 44.902 0.379 RESID 592 (G): H 8.990 8.990 8.111 0.879 RESID 593 (K): N 120.387 120.387 121.009 -0.622 RESID 593 (K): HA 4.187 4.187 4.713 -0.526 RESID 593 (K): C 173.344 173.344 174.921 -1.577 RESID 593 (K): CA 54.139 54.139 54.971 -0.832 RESID 593 (K): CB 34.946 34.946 35.945 -0.999 RESID 593 (K): H 7.485 7.485 8.019 -0.534 RESID 594 (Y): N 119.730 119.730 119.872 -0.142 RESID 594 (Y): HA 4.831 4.831 5.010 -0.179 RESID 594 (Y): C 173.851 173.851 175.911 -2.060 RESID 594 (Y): CA 56.928 56.928 57.684 -0.756 RESID 594 (Y): CB 37.574 37.574 40.704 -3.130 RESID 594 (Y): H 7.092 7.092 8.499 -1.407 RESID 595 (F): N 116.435 116.435 117.147 -0.712 RESID 595 (F): HA 5.038 5.038 4.765 0.273 RESID 595 (F): C 177.013 177.013 174.045 2.968 RESID 595 (F): CA 55.528 55.528 57.328 -1.800 RESID 595 (F): CB 45.398 45.398 44.197 1.201 RESID 595 (F): H 8.459 8.459 8.874 -0.415 RESID 596 (X): N 118.187 118.187 10002.200 -9884.010 RESID 596 (X): HA 6.064 6.064 9999.550 -9993.490 RESID 596 (X): CA 58.668 58.668 9999.010 -9940.340 RESID 596 (X): CB 32.486 32.486 10000.600 -9968.110 RESID 596 (X): H 9.113 9.113 9999.590 -9990.480 RESID 597 (S): N 118.403 118.403 119.909 -1.506 RESID 597 (S): HA 4.798 4.798 4.298 0.500 RESID 597 (S): C 179.336 179.336 176.669 2.667 RESID 597 (S): CA 60.633 60.633 61.781 -1.147 RESID 597 (S): CB 62.965 62.965 63.363 -0.398 RESID 597 (S): H 8.110 8.110 8.950 -0.840 RESID 598 (T): N 111.927 111.927 116.996 -5.069 RESID 598 (T): HA 3.991 3.991 4.259 -0.268 RESID 598 (T): C 178.244 178.244 176.331 1.913 RESID 598 (T): CA 64.766 64.766 65.472 -0.706 RESID 598 (T): CB 67.467 67.467 68.222 -0.755 RESID 598 (T): H 9.120 9.120 8.434 0.686 RESID 599 (X): N 117.596 117.596 10000.600 -9883.000 RESID 599 (X): HA 4.055 4.055 9998.990 -9994.940 RESID 599 (X): C 177.266 177.266 10000.900 -9823.630 RESID 599 (X): CA 63.602 63.602 10002.900 -9939.300 RESID 599 (X): CB 30.014 30.014 9997.550 -9967.540 RESID 599 (X): H 6.935 6.935 9998.610 -9991.680 RESID 600 (Y): N 119.532 119.532 120.445 -0.913 RESID 600 (Y): HA 3.597 3.597 3.993 -0.396 RESID 600 (Y): C 177.533 177.533 177.180 0.353 RESID 600 (Y): CA 62.134 62.134 61.599 0.535 RESID 600 (Y): CB 39.421 39.421 38.357 1.064 RESID 600 (Y): H 8.396 8.396 8.645 -0.249 RESID 601 (X): N 117.457 117.457 9998.170 -9880.710 RESID 601 (X): HA 4.126 4.126 9998.720 -9994.590 RESID 601 (X): CA 60.119 60.119 10001.900 -9941.780 RESID 601 (X): CB 29.903 29.903 9999.200 -9969.300 RESID 601 (X): H 8.417 8.417 9999.150 -9990.730 RESID 602 (E): N 118.228 118.228 117.316 0.912 RESID 602 (E): HA 4.081 4.081 4.093 -0.012 RESID 602 (E): C 177.912 177.912 177.242 0.670 RESID 602 (E): CA 58.160 58.160 57.884 0.276 RESID 602 (E): CB 29.733 29.733 29.703 0.029 RESID 602 (E): H 8.094 8.094 8.162 -0.068 RESID 603 (T): N 111.252 111.252 114.595 -3.343 RESID 603 (T): HA 4.265 4.265 4.184 0.081 RESID 603 (T): C 175.279 175.279 175.539 -0.260 RESID 603 (T): CA 63.116 63.116 63.420 -0.305 RESID 603 (T): CB 69.801 69.801 69.348 0.453 RESID 603 (T): H 7.578 7.578 7.344 0.234 RESID 604 (S): N 117.291 117.291 116.042 1.249 RESID 604 (S): HA 4.221 4.221 3.849 0.372 RESID 604 (S): C 174.838 174.838 173.053 1.785 RESID 604 (S): CA 59.105 59.105 59.770 -0.666 RESID 604 (S): CB 63.387 63.387 62.682 0.705 RESID 604 (S): H 7.849 7.849 8.013 -0.164 RESID 605 (Q): N 120.747 120.747 119.061 1.686 RESID 605 (Q): C 175.801 175.801 174.551 1.250 RESID 605 (Q): CA 56.080 56.080 55.527 0.553 RESID 605 (Q): CB 28.926 28.926 30.509 -1.583 RESID 605 (Q): H 7.971 7.971 7.849 0.122 N HA C CA CB H RESID 536 (E): 0.879 0.249 -0.151 0.697 -0.183 0.200 RESID 537 (F): 0.021 0.247 -0.027 -1.426 0.240 0.156 RESID 538 (S): 3.242 -0.274 1.507 0.887 -2.054 0.577 RESID 539 (D): -0.601 -0.144 -0.833 -0.289 -0.210 -0.158 RESID 540 (R): -4.745 0.077 0.753 0.550 1.929 -0.193 RESID 541 (S): -0.238 -0.191 -0.560 2.166 -1.123 0.332 RESID 542 (N): 1.796 0.229 -1.195 -2.297 0.481 -0.389 RESID 543 (E): 0.298 -0.075 -0.490 -0.333 0.408 0.388 RESID 544 (L): 1.271 -0.025 -0.030 -0.748 0.545 0.475 RESID 545 (E): 0.921 -0.095 -0.174 -0.943 -0.034 0.462 RESID 546 (I): 1.660 -0.232 0.677 0.413 0.159 -0.291 RESID 547 (R): 0.969 -0.122 -1.704 -0.719 0.276 0.380 RESID 548 (G): -1.364 ----- 0.800 0.453 ----- 0.098 RESID 549 (K): -0.532 -0.163 -0.178 2.219 -0.352 -0.119 RESID 550 (Y): -0.847 0.099 0.622 -0.176 0.624 0.045 RESID 551 (V): -2.175 0.069 0.642 -1.304 -0.033 0.056 RESID 552 (V): 0.247 -0.381 0.555 0.907 -0.444 0.272 RESID 553 (V): 1.522 -1.893 ----- 3.321 -3.353 -0.159 RESID 554 (P): ----- -0.473 0.713 0.259 0.022 ----- RESID 555 (E): -0.179 0.433 0.041 -1.079 0.223 -0.041 RESID 556 (T): -1.348 -0.093 0.139 -0.858 0.556 -0.647 RESID 557 (S): -2.100 0.154 1.866 -0.048 0.644 -0.103 RESID 558 (Q): 1.455 0.171 1.737 0.414 1.029 0.739 RESID 559 (D): 1.949 0.277 -0.281 -1.895 1.267 -0.610 RESID 560 (M): 2.420 0.046 0.468 -0.090 1.362 0.203 RESID 561 (A): 2.910 -0.133 0.849 -0.340 0.485 0.206 RESID 562 (F): -6.688 -0.031 -2.809 -0.804 -2.781 -0.601 RESID 563 (K): -4.729 -0.167 0.358 -1.268 0.283 0.923 RESID 564 (X): -9875.260 -9994.530 -9822.120 -9938.170 -9967.730 -9991.010 RESID 565 (P): ----- 0.001 0.367 -0.461 1.314 ----- RESID 566 (I): -0.540 0.158 -1.148 -0.023 0.403 0.413 RESID 567 (X): -9877.510 -9994.510 -9822.610 -9938.640 -9969.260 -9990.970 RESID 568 (K): -2.236 0.049 -0.185 0.249 -1.058 0.066 RESID 569 (E): 2.140 -0.133 -0.297 1.238 -1.683 0.670 RESID 570 (T): -0.178 -0.503 -0.375 0.679 0.478 0.041 RESID 571 (V): 4.878 -0.668 -0.339 0.940 -1.360 -0.252 RESID 572 (T): -3.969 -0.010 0.648 -0.002 -0.694 -0.232 RESID 573 (G): -1.112 ----- -1.084 1.662 ----- 0.286 RESID 574 (V): 1.740 0.136 -0.611 0.694 -0.075 0.649 RESID 575 (Y): 1.235 -1.259 -0.507 -0.529 -1.898 -0.473 RESID 576 (D): 3.504 -0.039 -1.111 -0.101 -0.434 -0.103 RESID 577 (E): 0.622 -0.555 0.934 1.231 0.438 -0.155 RESID 578 (E): -2.641 -0.320 -0.116 1.311 -0.448 -0.138 RESID 579 (S): -0.850 -0.140 1.494 0.591 0.724 -0.905 RESID 580 (G): 3.272 ----- -0.399 1.058 ----- 0.628 RESID 581 (E): -1.508 0.240 0.112 0.036 0.172 -0.869 RESID 582 (W): 4.696 -0.322 0.596 0.483 -2.489 0.510 RESID 583 (V): -3.950 0.241 0.884 -1.514 -0.215 0.125 RESID 584 (W): -2.180 0.069 1.074 -0.186 -0.935 0.011 RESID 585 (K): -1.930 0.388 1.178 -1.717 0.315 0.009 RESID 586 (N): 3.745 0.354 2.051 0.105 -0.163 -0.184 RESID 587 (T): 0.702 0.223 -1.289 1.533 0.998 -0.026 RESID 588 (I): -1.417 -0.032 -1.175 -0.507 1.155 -0.032 RESID 589 (E): -2.677 -0.130 0.600 -0.157 -0.514 0.106 RESID 590 (V): 0.143 -0.375 0.060 1.175 0.215 -0.111 RESID 591 (N): 0.565 -0.066 -0.330 -1.395 -0.627 0.062 RESID 592 (G): -2.016 ----- -0.462 0.379 ----- 0.879 RESID 593 (K): -0.622 -0.526 -1.577 -0.832 -0.999 -0.534 RESID 594 (Y): -0.142 -0.179 -2.060 -0.756 -3.130 -1.407 RESID 595 (F): -0.712 0.273 2.968 -1.800 1.201 -0.415 RESID 596 (X): -9884.010 -9993.490 ----- -9940.340 -9968.110 -9990.480 RESID 597 (S): -1.506 0.500 2.667 -1.147 -0.398 -0.840 RESID 598 (T): -5.069 -0.268 1.913 -0.706 -0.755 0.686 RESID 599 (X): -9883.000 -9994.940 -9823.630 -9939.300 -9967.540 -9991.680 RESID 600 (Y): -0.913 -0.396 0.353 0.535 1.064 -0.249 RESID 601 (X): -9880.710 -9994.590 ----- -9941.780 -9969.300 -9990.730 RESID 602 (E): 0.912 -0.012 0.670 0.276 0.029 -0.068 RESID 603 (T): -3.343 0.081 -0.260 -0.305 0.453 0.234 RESID 604 (S): 1.249 0.372 1.785 -0.666 0.705 -0.164 RESID 605 (Q): 1.686 ----- 1.250 0.553 -1.583 0.122 DATA CS_STAT_INFO N RMS: 2679.120 ppm Count: 68 Average Difference: 726.661 +/- 2597.864 ppm DATA CS_STAT_INFO HA RMS: 2597.923 ppm Count: 74 Average Difference: 675.381 +/- 2525.722 ppm DATA CS_STAT_INFO C RMS: 2063.198 ppm Count: 68 Average Difference: 433.162 +/- 2032.213 ppm DATA CS_STAT_INFO CA RMS: 2637.708 ppm Count: 71 Average Difference: 699.971 +/- 2561.238 ppm DATA CS_STAT_INFO CB RMS: 2723.156 ppm Count: 67 Average Difference: 744.064 +/- 2639.302 ppm DATA CS_STAT_INFO HN RMS: 2709.183 ppm Count: 68 Average Difference: 734.622 +/- 2627.070 ppm ############################################################################ For conformer 3: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.485 -0.020 RESID 535 (S): C 174.718 174.718 174.543 0.175 RESID 535 (S): CA 58.323 58.323 57.870 0.453 RESID 535 (S): CB 63.845 63.845 64.029 -0.184 RESID 536 (E): N 122.899 122.899 122.175 0.724 RESID 536 (E): HA 4.201 4.201 4.257 -0.056 RESID 536 (E): C 176.241 176.241 176.956 -0.715 RESID 536 (E): CA 57.077 57.077 56.244 0.833 RESID 536 (E): CB 29.832 29.832 29.779 0.053 RESID 536 (E): H 8.638 8.638 8.517 0.121 RESID 537 (F): N 120.390 120.390 119.788 0.602 RESID 537 (F): HA 4.641 4.641 4.642 -0.001 RESID 537 (F): C 176.005 176.005 176.254 -0.249 RESID 537 (F): CA 57.804 57.804 57.813 -0.009 RESID 537 (F): CB 39.450 39.450 39.147 0.304 RESID 537 (F): H 8.266 8.266 8.175 0.091 RESID 538 (S): N 117.148 117.148 116.175 0.973 RESID 538 (S): HA 4.399 4.399 4.282 0.117 RESID 538 (S): C 174.167 174.167 174.868 -0.701 RESID 538 (S): CA 58.437 58.437 57.151 1.286 RESID 538 (S): CB 63.956 63.956 63.694 0.262 RESID 538 (S): H 8.194 8.194 7.436 0.758 RESID 539 (D): N 122.404 122.404 121.742 0.662 RESID 539 (D): HA 4.586 4.586 4.569 0.017 RESID 539 (D): C 176.496 176.496 175.392 1.104 RESID 539 (D): CA 54.471 54.471 55.464 -0.993 RESID 539 (D): CB 41.021 41.021 40.619 0.402 RESID 539 (D): H 8.333 8.333 8.460 -0.127 RESID 540 (R): N 121.337 121.337 121.944 -0.607 RESID 540 (R): HA 4.363 4.363 4.571 -0.208 RESID 540 (R): C 176.889 176.889 174.736 2.153 RESID 540 (R): CA 56.406 56.406 55.046 1.360 RESID 540 (R): CB 30.365 30.365 30.985 -0.621 RESID 540 (R): H 8.293 8.293 7.971 0.322 RESID 541 (S): N 116.606 116.606 116.086 0.520 RESID 541 (S): HA 4.319 4.319 4.560 -0.241 RESID 541 (S): C 175.060 175.060 174.428 0.632 RESID 541 (S): CA 59.655 59.655 57.887 1.768 RESID 541 (S): CB 63.417 63.417 64.042 -0.625 RESID 541 (S): H 8.369 8.369 8.229 0.140 RESID 542 (N): N 120.759 120.759 119.989 0.770 RESID 542 (N): HA 4.700 4.700 4.811 -0.111 RESID 542 (N): C 175.903 175.903 176.157 -0.254 RESID 542 (N): CA 53.788 53.788 53.123 0.665 RESID 542 (N): CB 38.728 38.728 38.297 0.431 RESID 542 (N): H 8.451 8.451 8.765 -0.314 RESID 543 (E): N 120.886 120.886 122.171 -1.285 RESID 543 (E): HA 3.991 3.991 4.070 -0.079 RESID 543 (E): C 177.658 177.658 177.895 -0.237 RESID 543 (E): CA 58.789 58.789 59.530 -0.741 RESID 543 (E): CB 29.754 29.754 29.600 0.154 RESID 543 (E): H 8.257 8.257 8.311 -0.054 RESID 544 (L): N 119.978 119.978 118.398 1.580 RESID 544 (L): HA 4.087 4.087 4.205 -0.118 RESID 544 (L): C 179.340 179.340 178.919 0.421 RESID 544 (L): CA 57.198 57.198 56.596 0.602 RESID 544 (L): CB 41.611 41.611 41.783 -0.173 RESID 544 (L): H 8.104 8.104 8.279 -0.175 RESID 545 (E): N 120.432 120.432 120.572 -0.140 RESID 545 (E): HA 4.060 4.060 4.116 -0.056 RESID 545 (E): C 178.371 178.371 179.116 -0.745 RESID 545 (E): CA 58.243 58.243 59.242 -0.999 RESID 545 (E): CB 29.565 29.565 29.690 -0.125 RESID 545 (E): H 7.995 7.995 7.796 0.199 RESID 546 (I): N 119.751 119.751 118.205 1.546 RESID 546 (I): HA 3.624 3.624 3.868 -0.244 RESID 546 (I): C 178.857 178.857 178.246 0.611 RESID 546 (I): CA 63.839 63.839 63.155 0.684 RESID 546 (I): CB 37.654 37.654 36.877 0.777 RESID 546 (I): H 7.828 7.828 8.086 -0.258 RESID 547 (R): N 120.304 120.304 118.351 1.953 RESID 547 (R): HA 4.357 4.357 4.210 0.147 RESID 547 (R): C 176.842 176.842 177.632 -0.790 RESID 547 (R): CA 57.875 57.875 58.127 -0.252 RESID 547 (R): CB 30.460 30.460 30.007 0.453 RESID 547 (R): H 8.313 8.313 8.204 0.109 RESID 548 (G): N 104.777 104.777 105.708 -0.931 RESID 548 (G): C 175.105 175.105 174.577 0.528 RESID 548 (G): CA 45.460 45.460 44.931 0.529 RESID 548 (G): H 7.823 7.823 7.576 0.247 RESID 549 (K): N 122.134 122.134 122.742 -0.608 RESID 549 (K): HA 4.377 4.377 4.509 -0.132 RESID 549 (K): C 175.156 175.156 175.242 -0.086 RESID 549 (K): CA 57.373 57.373 55.018 2.355 RESID 549 (K): CB 32.147 32.147 32.564 -0.417 RESID 549 (K): H 7.257 7.257 7.418 -0.161 RESID 550 (Y): N 117.482 117.482 118.524 -1.042 RESID 550 (Y): HA 5.758 5.758 5.628 0.130 RESID 550 (Y): C 174.650 174.650 174.139 0.511 RESID 550 (Y): CA 56.030 56.030 56.429 -0.399 RESID 550 (Y): CB 42.227 42.227 41.730 0.497 RESID 550 (Y): H 8.108 8.108 7.922 0.186 RESID 551 (V): N 117.964 117.964 118.641 -0.677 RESID 551 (V): HA 4.459 4.459 4.470 -0.011 RESID 551 (V): C 174.974 174.974 174.669 0.305 RESID 551 (V): CA 60.038 60.038 61.449 -1.411 RESID 551 (V): CB 36.793 36.793 37.457 -0.664 RESID 551 (V): H 8.549 8.549 8.543 0.006 RESID 552 (V): N 126.679 126.679 126.645 0.034 RESID 552 (V): HA 4.159 4.159 4.412 -0.253 RESID 552 (V): C 175.545 175.545 175.437 0.108 RESID 552 (V): CA 63.152 63.152 62.369 0.783 RESID 552 (V): CB 31.958 31.958 32.426 -0.468 RESID 552 (V): H 8.642 8.642 8.468 0.174 RESID 553 (V): N 129.744 129.744 128.659 1.085 RESID 553 (V): HA 2.459 2.459 4.154 -1.695 RESID 553 (V): CA 61.168 61.168 58.034 3.134 RESID 553 (V): CB 31.384 31.384 33.328 -1.944 RESID 553 (V): H 8.341 8.341 8.422 -0.081 RESID 554 (P): HA 4.388 4.388 4.454 -0.066 RESID 554 (P): C 178.374 178.374 177.163 1.211 RESID 554 (P): CA 62.576 62.576 62.767 -0.191 RESID 554 (P): CB 32.755 32.755 32.362 0.393 RESID 555 (E): N 122.440 122.440 122.477 -0.037 RESID 555 (E): HA 4.054 4.054 3.910 0.144 RESID 555 (E): C 176.757 176.757 176.583 0.174 RESID 555 (E): CA 58.501 58.501 58.813 -0.312 RESID 555 (E): CB 29.413 29.413 29.401 0.012 RESID 555 (E): H 8.904 8.904 8.741 0.163 RESID 556 (T): N 104.703 104.703 107.111 -2.408 RESID 556 (T): HA 4.152 4.152 4.130 0.022 RESID 556 (T): C 175.161 175.161 174.866 0.295 RESID 556 (T): CA 61.379 61.379 63.246 -1.867 RESID 556 (T): CB 68.976 68.976 68.594 0.383 RESID 556 (T): H 7.160 7.160 7.757 -0.597 RESID 557 (S): N 116.705 116.705 117.655 -0.950 RESID 557 (S): HA 4.529 4.529 4.389 0.140 RESID 557 (S): C 175.325 175.325 174.508 0.817 RESID 557 (S): CA 58.036 58.036 57.303 0.733 RESID 557 (S): CB 63.214 63.214 62.911 0.303 RESID 557 (S): H 7.405 7.405 7.524 -0.119 RESID 558 (Q): N 127.356 127.356 126.279 1.077 RESID 558 (Q): HA 4.169 4.169 4.093 0.076 RESID 558 (Q): C 176.491 176.491 176.796 -0.305 RESID 558 (Q): CA 57.594 57.594 57.295 0.299 RESID 558 (Q): CB 28.773 28.773 28.616 0.157 RESID 558 (Q): H 8.915 8.915 8.717 0.198 RESID 559 (D): N 116.840 116.840 118.962 -2.122 RESID 559 (D): HA 4.485 4.485 4.526 -0.041 RESID 559 (D): C 175.554 175.554 176.508 -0.954 RESID 559 (D): CA 53.203 53.203 54.597 -1.394 RESID 559 (D): CB 40.526 40.526 40.892 -0.366 RESID 559 (D): H 8.275 8.275 8.274 0.001 RESID 560 (M): N 112.866 112.866 115.573 -2.707 RESID 560 (M): HA 3.899 3.899 3.696 0.203 RESID 560 (M): C 175.044 175.044 174.521 0.523 RESID 560 (M): CA 56.400 56.400 56.133 0.267 RESID 560 (M): CB 30.933 30.933 30.177 0.756 RESID 560 (M): H 7.935 7.935 7.565 0.370 RESID 561 (A): N 122.207 122.207 119.641 2.566 RESID 561 (A): HA 5.911 5.911 5.545 0.366 RESID 561 (A): C 176.577 176.577 175.261 1.316 RESID 561 (A): CA 50.977 50.977 51.663 -0.686 RESID 561 (A): CB 23.287 23.287 22.579 0.708 RESID 561 (A): H 7.910 7.910 7.606 0.304 RESID 562 (F): N 117.027 117.027 119.059 -2.032 RESID 562 (F): HA 4.636 4.636 4.698 -0.062 RESID 562 (F): C 170.988 170.988 174.049 -3.061 RESID 562 (F): CA 56.230 56.230 56.356 -0.126 RESID 562 (F): CB 41.046 41.046 43.725 -2.679 RESID 562 (F): H 8.075 8.075 8.244 -0.169 RESID 563 (K): N 120.420 120.420 123.615 -3.195 RESID 563 (K): HA 4.500 4.500 4.709 -0.209 RESID 563 (K): C 176.093 176.093 175.553 0.540 RESID 563 (K): CA 53.802 53.802 56.318 -2.516 RESID 563 (K): CB 33.679 33.679 33.245 0.434 RESID 563 (K): H 8.392 8.392 8.503 -0.111 RESID 564 (X): N 132.535 132.535 10006.900 -9874.370 RESID 564 (X): HA 4.639 4.639 9999.320 -9994.680 RESID 564 (X): C 175.820 175.820 9997.440 -9821.620 RESID 564 (X): CA 57.545 57.545 9995.430 -9937.880 RESID 564 (X): CB 30.650 30.650 9998.160 -9967.510 RESID 564 (X): H 8.456 8.456 9999.290 -9990.830 RESID 565 (P): HA 4.380 4.380 4.332 0.048 RESID 565 (P): C 177.300 177.300 176.930 0.370 RESID 565 (P): CA 64.393 64.393 65.150 -0.757 RESID 565 (P): CB 33.005 33.005 31.847 1.158 RESID 566 (I): N 118.529 118.529 118.667 -0.138 RESID 566 (I): HA 4.131 4.131 3.984 0.147 RESID 566 (I): C 176.361 176.361 177.489 -1.128 RESID 566 (I): CA 63.699 63.699 63.544 0.155 RESID 566 (I): CB 38.797 38.797 38.580 0.217 RESID 566 (I): H 8.528 8.528 8.354 0.174 RESID 567 (X): N 116.646 116.646 9994.550 -9877.900 RESID 567 (X): HA 4.932 4.932 9999.310 -9994.380 RESID 567 (X): C 176.175 176.175 9999.140 -9822.960 RESID 567 (X): CA 58.801 58.801 9998.080 -9939.280 RESID 567 (X): CB 31.243 31.243 10000.500 -9969.260 RESID 567 (X): H 7.770 7.770 9998.820 -9991.050 RESID 568 (K): N 116.867 116.867 118.837 -1.970 RESID 568 (K): HA 4.015 4.015 4.004 0.011 RESID 568 (K): C 175.290 175.290 175.621 -0.331 RESID 568 (K): CA 57.874 57.874 57.469 0.405 RESID 568 (K): CB 28.635 28.635 29.628 -0.993 RESID 568 (K): H 8.038 8.038 8.236 -0.198 RESID 569 (E): N 120.683 120.683 118.782 1.901 RESID 569 (E): HA 4.472 4.472 4.742 -0.270 RESID 569 (E): C 175.851 175.851 175.644 0.207 RESID 569 (E): CA 56.201 56.201 54.699 1.502 RESID 569 (E): CB 31.343 31.343 32.231 -0.888 RESID 569 (E): H 8.380 8.380 7.827 0.553 RESID 570 (T): N 118.082 118.082 116.367 1.715 RESID 570 (T): HA 4.378 4.378 5.035 -0.657 RESID 570 (T): C 174.070 174.070 173.885 0.185 RESID 570 (T): CA 63.174 63.174 61.615 1.559 RESID 570 (T): CB 69.853 69.853 70.349 -0.496 RESID 570 (T): H 8.565 8.565 8.456 0.109 RESID 571 (V): N 132.533 132.533 127.074 5.459 RESID 571 (V): HA 3.871 3.871 4.462 -0.591 RESID 571 (V): C 174.198 174.198 174.755 -0.557 RESID 571 (V): CA 62.070 62.070 60.449 1.621 RESID 571 (V): CB 31.930 31.930 33.380 -1.450 RESID 571 (V): H 8.740 8.740 9.055 -0.315 RESID 572 (T): N 116.229 116.229 118.952 -2.723 RESID 572 (T): HA 5.243 5.243 5.336 -0.093 RESID 572 (T): C 175.803 175.803 174.512 1.291 RESID 572 (T): CA 60.095 60.095 60.487 -0.392 RESID 572 (T): CB 70.889 70.889 72.279 -1.390 RESID 572 (T): H 8.089 8.089 8.201 -0.112 RESID 573 (G): N 110.544 110.544 109.239 1.305 RESID 573 (G): C 172.769 172.769 173.883 -1.114 RESID 573 (G): CA 46.434 46.434 44.761 1.673 RESID 573 (G): H 8.871 8.871 8.140 0.731 RESID 574 (V): N 120.833 120.833 118.981 1.852 RESID 574 (V): HA 4.827 4.827 4.800 0.027 RESID 574 (V): C 173.472 173.472 173.945 -0.473 RESID 574 (V): CA 60.001 60.001 59.175 0.826 RESID 574 (V): CB 35.639 35.639 35.569 0.070 RESID 574 (V): H 9.473 9.473 8.897 0.576 RESID 575 (Y): N 126.796 126.796 123.209 3.587 RESID 575 (Y): HA 3.561 3.561 4.250 -0.689 RESID 575 (Y): C 174.622 174.622 174.893 -0.271 RESID 575 (Y): CA 58.232 58.232 58.628 -0.396 RESID 575 (Y): CB 37.264 37.264 39.167 -1.903 RESID 575 (Y): H 8.410 8.410 8.653 -0.243 RESID 576 (D): N 130.548 130.548 126.224 4.324 RESID 576 (D): HA 4.430 4.430 4.571 -0.141 RESID 576 (D): C 174.399 174.399 175.218 -0.819 RESID 576 (D): CA 52.509 52.509 51.604 0.905 RESID 576 (D): CB 42.012 42.012 43.377 -1.365 RESID 576 (D): H 8.228 8.228 8.072 0.156 RESID 577 (E): N 125.178 125.178 124.755 0.423 RESID 577 (E): HA 3.579 3.579 4.197 -0.618 RESID 577 (E): C 178.103 178.103 177.004 1.099 RESID 577 (E): CA 58.707 58.707 57.524 1.183 RESID 577 (E): CB 29.510 29.510 29.070 0.440 RESID 577 (E): H 8.480 8.480 8.628 -0.148 RESID 578 (E): N 117.933 117.933 120.626 -2.693 RESID 578 (E): HA 3.969 3.969 4.209 -0.240 RESID 578 (E): C 177.632 177.632 178.205 -0.573 RESID 578 (E): CA 59.039 59.039 58.333 0.706 RESID 578 (E): CB 29.386 29.386 29.965 -0.579 RESID 578 (E): H 8.126 8.126 8.432 -0.306 RESID 579 (S): N 111.483 111.483 113.030 -1.547 RESID 579 (S): HA 4.343 4.343 4.445 -0.102 RESID 579 (S): C 176.070 176.070 175.152 0.918 RESID 579 (S): CA 58.557 58.557 58.981 -0.424 RESID 579 (S): CB 64.809 64.809 64.310 0.499 RESID 579 (S): H 7.510 7.510 8.537 -1.027 RESID 580 (G): N 113.307 113.307 109.363 3.944 RESID 580 (G): C 173.600 173.600 173.454 0.146 RESID 580 (G): CA 46.106 46.106 45.348 0.758 RESID 580 (G): H 8.196 8.196 7.624 0.572 RESID 581 (E): N 116.623 116.623 117.825 -1.202 RESID 581 (E): HA 4.705 4.705 4.828 -0.123 RESID 581 (E): C 174.750 174.750 174.212 0.538 RESID 581 (E): CA 53.869 53.869 54.059 -0.190 RESID 581 (E): CB 32.610 32.610 33.363 -0.753 RESID 581 (E): H 6.994 6.994 7.339 -0.345 RESID 582 (W): N 122.364 122.364 118.374 3.990 RESID 582 (W): HA 4.801 4.801 5.060 -0.259 RESID 582 (W): C 176.750 176.750 176.555 0.195 RESID 582 (W): CA 57.033 57.033 57.320 -0.287 RESID 582 (W): CB 28.857 28.857 30.931 -2.074 RESID 582 (W): H 8.841 8.841 8.667 0.174 RESID 583 (V): N 115.147 115.147 118.734 -3.587 RESID 583 (V): HA 5.116 5.116 4.988 0.128 RESID 583 (V): C 175.063 175.063 174.036 1.027 RESID 583 (V): CA 59.398 59.398 60.880 -1.482 RESID 583 (V): CB 36.769 36.769 37.077 -0.308 RESID 583 (V): H 9.440 9.440 9.319 0.121 RESID 584 (W): N 123.710 123.710 124.344 -0.634 RESID 584 (W): HA 5.250 5.250 5.170 0.080 RESID 584 (W): C 176.436 176.436 174.989 1.447 RESID 584 (W): CA 54.401 54.401 55.197 -0.795 RESID 584 (W): CB 28.443 28.443 31.993 -3.550 RESID 584 (W): H 9.295 9.295 9.349 -0.054 RESID 585 (K): N 122.031 122.031 124.069 -2.038 RESID 585 (K): HA 4.563 4.563 4.810 -0.247 RESID 585 (K): C 178.886 178.886 177.505 1.381 RESID 585 (K): CA 56.313 56.313 54.761 1.552 RESID 585 (K): CB 33.433 33.433 34.407 -0.974 RESID 585 (K): H 8.689 8.689 8.907 -0.218 RESID 586 (N): N 123.634 123.634 118.662 4.972 RESID 586 (N): HA 4.903 4.903 4.463 0.440 RESID 586 (N): C 176.043 176.043 174.225 1.818 RESID 586 (N): CA 54.702 54.702 54.769 -0.067 RESID 586 (N): CB 37.052 37.052 36.229 0.823 RESID 586 (N): H 8.830 8.830 9.067 -0.237 RESID 587 (T): N 114.536 114.536 114.441 0.095 RESID 587 (T): HA 5.482 5.482 5.304 0.178 RESID 587 (T): C 171.882 171.882 173.065 -1.183 RESID 587 (T): CA 63.252 63.252 62.005 1.247 RESID 587 (T): CB 73.106 73.106 72.153 0.953 RESID 587 (T): H 8.179 8.179 8.020 0.159 RESID 588 (I): N 120.751 120.751 121.546 -0.795 RESID 588 (I): HA 4.431 4.431 4.414 0.017 RESID 588 (I): C 171.550 171.550 172.946 -1.396 RESID 588 (I): CA 58.960 58.960 58.948 0.012 RESID 588 (I): CB 43.352 43.352 41.852 1.500 RESID 588 (I): H 8.984 8.984 8.822 0.162 RESID 589 (E): N 125.535 125.535 128.256 -2.721 RESID 589 (E): HA 4.811 4.811 4.745 0.066 RESID 589 (E): C 175.587 175.587 174.939 0.648 RESID 589 (E): CA 54.161 54.161 54.198 -0.037 RESID 589 (E): CB 31.623 31.623 31.954 -0.331 RESID 589 (E): H 8.337 8.337 8.213 0.124 RESID 590 (V): N 126.684 126.684 127.274 -0.590 RESID 590 (V): HA 3.987 3.987 4.309 -0.322 RESID 590 (V): C 176.078 176.078 175.802 0.276 RESID 590 (V): CA 61.574 61.574 60.763 0.811 RESID 590 (V): CB 33.828 33.828 32.745 1.083 RESID 590 (V): H 9.013 9.013 8.990 0.023 RESID 591 (N): N 127.075 127.075 125.331 1.744 RESID 591 (N): HA 4.303 4.303 4.285 0.018 RESID 591 (N): C 175.223 175.223 175.353 -0.130 RESID 591 (N): CA 54.048 54.048 54.816 -0.768 RESID 591 (N): CB 37.769 37.769 37.355 0.414 RESID 591 (N): H 9.347 9.347 9.159 0.188 RESID 592 (G): N 104.628 104.628 105.287 -0.659 RESID 592 (G): C 172.842 172.842 173.621 -0.779 RESID 592 (G): CA 45.281 45.281 44.706 0.575 RESID 592 (G): H 8.990 8.990 8.026 0.964 RESID 593 (K): N 120.387 120.387 122.065 -1.678 RESID 593 (K): HA 4.187 4.187 4.479 -0.292 RESID 593 (K): C 173.344 173.344 175.300 -1.956 RESID 593 (K): CA 54.139 54.139 55.561 -1.422 RESID 593 (K): CB 34.946 34.946 33.985 0.961 RESID 593 (K): H 7.485 7.485 8.012 -0.527 RESID 594 (Y): N 119.730 119.730 120.497 -0.767 RESID 594 (Y): HA 4.831 4.831 4.666 0.165 RESID 594 (Y): C 173.851 173.851 175.610 -1.759 RESID 594 (Y): CA 56.928 56.928 57.962 -1.034 RESID 594 (Y): CB 37.574 37.574 40.195 -2.621 RESID 594 (Y): H 7.092 7.092 8.074 -0.982 RESID 595 (F): N 116.435 116.435 117.075 -0.640 RESID 595 (F): HA 5.038 5.038 4.655 0.383 RESID 595 (F): C 177.013 177.013 174.046 2.967 RESID 595 (F): CA 55.528 55.528 57.090 -1.562 RESID 595 (F): CB 45.398 45.398 44.226 1.172 RESID 595 (F): H 8.459 8.459 8.808 -0.349 RESID 596 (X): N 118.187 118.187 10000.900 -9882.710 RESID 596 (X): HA 6.064 6.064 9999.530 -9993.470 RESID 596 (X): CA 58.668 58.668 9998.540 -9939.870 RESID 596 (X): CB 32.486 32.486 10000.600 -9968.110 RESID 596 (X): H 9.113 9.113 9999.860 -9990.750 RESID 597 (S): N 118.403 118.403 120.653 -2.250 RESID 597 (S): HA 4.798 4.798 4.252 0.546 RESID 597 (S): C 179.336 179.336 176.359 2.977 RESID 597 (S): CA 60.633 60.633 61.581 -0.948 RESID 597 (S): CB 62.965 62.965 63.233 -0.268 RESID 597 (S): H 8.110 8.110 9.036 -0.926 RESID 598 (T): N 111.927 111.927 116.547 -4.620 RESID 598 (T): HA 3.991 3.991 4.183 -0.192 RESID 598 (T): C 178.244 178.244 176.031 2.213 RESID 598 (T): CA 64.766 64.766 65.567 -0.801 RESID 598 (T): CB 67.467 67.467 68.246 -0.778 RESID 598 (T): H 9.120 9.120 7.958 1.162 RESID 599 (X): N 117.596 117.596 9999.960 -9882.360 RESID 599 (X): HA 4.055 4.055 9998.950 -9994.900 RESID 599 (X): C 177.266 177.266 10000.700 -9823.430 RESID 599 (X): CA 63.602 63.602 10002.800 -9939.200 RESID 599 (X): CB 30.014 30.014 9997.300 -9967.290 RESID 599 (X): H 6.935 6.935 9998.790 -9991.860 RESID 600 (Y): N 119.532 119.532 120.842 -1.310 RESID 600 (Y): HA 3.597 3.597 4.009 -0.412 RESID 600 (Y): C 177.533 177.533 176.482 1.051 RESID 600 (Y): CA 62.134 62.134 61.234 0.900 RESID 600 (Y): CB 39.421 39.421 38.148 1.273 RESID 600 (Y): H 8.396 8.396 8.657 -0.261 RESID 601 (X): N 117.457 117.457 9997.970 -9880.510 RESID 601 (X): HA 4.126 4.126 9998.480 -9994.350 RESID 601 (X): CA 60.119 60.119 10002.300 -9942.180 RESID 601 (X): CB 29.903 29.903 9999.400 -9969.500 RESID 601 (X): H 8.417 8.417 9999.030 -9990.610 RESID 602 (E): N 118.228 118.228 116.869 1.359 RESID 602 (E): HA 4.081 4.081 4.043 0.038 RESID 602 (E): C 177.912 177.912 177.603 0.309 RESID 602 (E): CA 58.160 58.160 58.235 -0.075 RESID 602 (E): CB 29.733 29.733 29.526 0.207 RESID 602 (E): H 8.094 8.094 8.294 -0.200 RESID 603 (T): N 111.252 111.252 114.318 -3.066 RESID 603 (T): HA 4.265 4.265 4.310 -0.045 RESID 603 (T): C 175.279 175.279 174.494 0.785 RESID 603 (T): CA 63.116 63.116 62.446 0.671 RESID 603 (T): CB 69.801 69.801 68.560 1.241 RESID 603 (T): H 7.578 7.578 7.455 0.123 RESID 604 (S): N 117.291 117.291 115.209 2.082 RESID 604 (S): HA 4.221 4.221 3.452 0.769 RESID 604 (S): C 174.838 174.838 174.987 -0.149 RESID 604 (S): CA 59.105 59.105 59.265 -0.160 RESID 604 (S): CB 63.387 63.387 63.471 -0.084 RESID 604 (S): H 7.849 7.849 7.350 0.499 RESID 605 (Q): N 120.747 120.747 116.579 4.168 RESID 605 (Q): C 175.801 175.801 175.320 0.481 RESID 605 (Q): CA 56.080 56.080 56.479 -0.399 RESID 605 (Q): CB 28.926 28.926 26.659 2.267 RESID 605 (Q): H 7.971 7.971 8.277 -0.306 N HA C CA CB H RESID 536 (E): 0.724 -0.056 -0.715 0.833 0.053 0.121 RESID 537 (F): 0.602 -0.001 -0.249 -0.009 0.304 0.091 RESID 538 (S): 0.973 0.117 -0.701 1.286 0.262 0.758 RESID 539 (D): 0.662 0.017 1.104 -0.993 0.402 -0.127 RESID 540 (R): -0.607 -0.208 2.153 1.360 -0.621 0.322 RESID 541 (S): 0.520 -0.241 0.632 1.768 -0.625 0.140 RESID 542 (N): 0.770 -0.111 -0.254 0.665 0.431 -0.314 RESID 543 (E): -1.285 -0.079 -0.237 -0.741 0.154 -0.054 RESID 544 (L): 1.580 -0.118 0.421 0.602 -0.173 -0.175 RESID 545 (E): -0.140 -0.056 -0.745 -0.999 -0.125 0.199 RESID 546 (I): 1.546 -0.244 0.611 0.684 0.777 -0.258 RESID 547 (R): 1.953 0.147 -0.790 -0.252 0.453 0.109 RESID 548 (G): -0.931 ----- 0.528 0.529 ----- 0.247 RESID 549 (K): -0.608 -0.132 -0.086 2.355 -0.417 -0.161 RESID 550 (Y): -1.042 0.130 0.511 -0.399 0.497 0.186 RESID 551 (V): -0.677 -0.011 0.305 -1.411 -0.664 0.006 RESID 552 (V): 0.034 -0.253 0.108 0.783 -0.468 0.174 RESID 553 (V): 1.085 -1.695 ----- 3.134 -1.944 -0.081 RESID 554 (P): ----- -0.066 1.211 -0.191 0.393 ----- RESID 555 (E): -0.037 0.144 0.174 -0.312 0.012 0.163 RESID 556 (T): -2.408 0.022 0.295 -1.867 0.383 -0.597 RESID 557 (S): -0.950 0.140 0.817 0.733 0.303 -0.119 RESID 558 (Q): 1.077 0.076 -0.305 0.299 0.157 0.198 RESID 559 (D): -2.122 -0.041 -0.954 -1.394 -0.366 0.001 RESID 560 (M): -2.707 0.203 0.523 0.267 0.756 0.370 RESID 561 (A): 2.566 0.366 1.316 -0.686 0.708 0.304 RESID 562 (F): -2.032 -0.062 -3.061 -0.126 -2.679 -0.169 RESID 563 (K): -3.195 -0.209 0.540 -2.516 0.434 -0.111 RESID 564 (X): -9874.370 -9994.680 -9821.620 -9937.880 -9967.510 -9990.830 RESID 565 (P): ----- 0.048 0.370 -0.757 1.158 ----- RESID 566 (I): -0.138 0.147 -1.128 0.155 0.217 0.174 RESID 567 (X): -9877.900 -9994.380 -9822.960 -9939.280 -9969.260 -9991.050 RESID 568 (K): -1.970 0.011 -0.331 0.405 -0.993 -0.198 RESID 569 (E): 1.901 -0.270 0.207 1.502 -0.888 0.553 RESID 570 (T): 1.715 -0.657 0.185 1.559 -0.496 0.109 RESID 571 (V): 5.459 -0.591 -0.557 1.621 -1.450 -0.315 RESID 572 (T): -2.723 -0.093 1.291 -0.392 -1.390 -0.112 RESID 573 (G): 1.305 ----- -1.114 1.673 ----- 0.731 RESID 574 (V): 1.852 0.027 -0.473 0.826 0.070 0.576 RESID 575 (Y): 3.587 -0.689 -0.271 -0.396 -1.903 -0.243 RESID 576 (D): 4.324 -0.141 -0.819 0.905 -1.365 0.156 RESID 577 (E): 0.423 -0.618 1.099 1.183 0.440 -0.148 RESID 578 (E): -2.693 -0.240 -0.573 0.706 -0.579 -0.306 RESID 579 (S): -1.547 -0.102 0.918 -0.424 0.499 -1.027 RESID 580 (G): 3.944 ----- 0.146 0.758 ----- 0.572 RESID 581 (E): -1.202 -0.123 0.538 -0.190 -0.753 -0.345 RESID 582 (W): 3.990 -0.259 0.195 -0.287 -2.074 0.174 RESID 583 (V): -3.587 0.128 1.027 -1.482 -0.308 0.121 RESID 584 (W): -0.634 0.080 1.447 -0.795 -3.550 -0.054 RESID 585 (K): -2.038 -0.247 1.381 1.552 -0.974 -0.218 RESID 586 (N): 4.972 0.440 1.818 -0.067 0.823 -0.237 RESID 587 (T): 0.095 0.178 -1.183 1.247 0.953 0.159 RESID 588 (I): -0.795 0.017 -1.396 0.012 1.500 0.162 RESID 589 (E): -2.721 0.066 0.648 -0.037 -0.331 0.124 RESID 590 (V): -0.590 -0.322 0.276 0.811 1.083 0.023 RESID 591 (N): 1.744 0.018 -0.130 -0.768 0.414 0.188 RESID 592 (G): -0.659 ----- -0.779 0.575 ----- 0.964 RESID 593 (K): -1.678 -0.292 -1.956 -1.422 0.961 -0.527 RESID 594 (Y): -0.767 0.165 -1.759 -1.034 -2.621 -0.982 RESID 595 (F): -0.640 0.383 2.967 -1.562 1.172 -0.349 RESID 596 (X): -9882.710 -9993.470 ----- -9939.870 -9968.110 -9990.750 RESID 597 (S): -2.250 0.546 2.977 -0.948 -0.268 -0.926 RESID 598 (T): -4.620 -0.192 2.213 -0.801 -0.778 1.162 RESID 599 (X): -9882.360 -9994.900 -9823.430 -9939.200 -9967.290 -9991.860 RESID 600 (Y): -1.310 -0.412 1.051 0.900 1.273 -0.261 RESID 601 (X): -9880.510 -9994.350 ----- -9942.180 -9969.500 -9990.610 RESID 602 (E): 1.359 0.038 0.309 -0.075 0.207 -0.200 RESID 603 (T): -3.066 -0.045 0.785 0.671 1.241 0.123 RESID 604 (S): 2.082 0.769 -0.149 -0.160 -0.084 0.499 RESID 605 (Q): 4.168 ----- 0.481 -0.399 2.267 -0.306 DATA CS_STAT_INFO N RMS: 2678.976 ppm Count: 68 Average Difference: 726.400 +/- 2597.787 ppm DATA CS_STAT_INFO HA RMS: 2597.909 ppm Count: 74 Average Difference: 675.363 +/- 2525.712 ppm DATA CS_STAT_INFO C RMS: 2063.174 ppm Count: 68 Average Difference: 433.161 +/- 2032.189 ppm DATA CS_STAT_INFO CA RMS: 2637.718 ppm Count: 71 Average Difference: 699.852 +/- 2561.281 ppm DATA CS_STAT_INFO CB RMS: 2723.141 ppm Count: 67 Average Difference: 744.030 +/- 2639.297 ppm DATA CS_STAT_INFO HN RMS: 2709.196 ppm Count: 68 Average Difference: 734.619 +/- 2627.084 ppm ############################################################################ For conformer 4: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.229 0.236 RESID 535 (S): C 174.718 174.718 174.393 0.325 RESID 535 (S): CA 58.323 58.323 58.544 -0.220 RESID 535 (S): CB 63.845 63.845 62.627 1.218 RESID 536 (E): N 122.899 122.899 121.263 1.636 RESID 536 (E): HA 4.201 4.201 4.374 -0.173 RESID 536 (E): C 176.241 176.241 175.829 0.412 RESID 536 (E): CA 57.077 57.077 56.647 0.430 RESID 536 (E): CB 29.832 29.832 30.594 -0.762 RESID 536 (E): H 8.638 8.638 7.755 0.883 RESID 537 (F): N 120.390 120.390 118.917 1.473 RESID 537 (F): HA 4.641 4.641 5.324 -0.683 RESID 537 (F): C 176.005 176.005 173.928 2.077 RESID 537 (F): CA 57.804 57.804 56.565 1.239 RESID 537 (F): CB 39.450 39.450 41.326 -1.876 RESID 537 (F): H 8.266 8.266 8.633 -0.367 RESID 538 (S): N 117.148 117.148 115.188 1.960 RESID 538 (S): HA 4.399 4.399 4.524 -0.125 RESID 538 (S): C 174.167 174.167 174.431 -0.264 RESID 538 (S): CA 58.437 58.437 57.769 0.668 RESID 538 (S): CB 63.956 63.956 64.785 -0.829 RESID 538 (S): H 8.194 8.194 8.474 -0.280 RESID 539 (D): N 122.404 122.404 122.408 -0.004 RESID 539 (D): HA 4.586 4.586 4.580 0.006 RESID 539 (D): C 176.496 176.496 176.722 -0.226 RESID 539 (D): CA 54.471 54.471 55.468 -0.997 RESID 539 (D): CB 41.021 41.021 40.633 0.388 RESID 539 (D): H 8.333 8.333 8.806 -0.473 RESID 540 (R): N 121.337 121.337 118.346 2.991 RESID 540 (R): HA 4.363 4.363 4.283 0.080 RESID 540 (R): C 176.889 176.889 177.179 -0.290 RESID 540 (R): CA 56.406 56.406 56.420 -0.014 RESID 540 (R): CB 30.365 30.365 30.155 0.210 RESID 540 (R): H 8.293 8.293 8.081 0.212 RESID 541 (S): N 116.606 116.606 115.926 0.680 RESID 541 (S): HA 4.319 4.319 4.411 -0.092 RESID 541 (S): C 175.060 175.060 175.076 -0.016 RESID 541 (S): CA 59.655 59.655 58.546 1.109 RESID 541 (S): CB 63.417 63.417 63.836 -0.419 RESID 541 (S): H 8.369 8.369 7.779 0.590 RESID 542 (N): N 120.759 120.759 125.044 -4.285 RESID 542 (N): HA 4.700 4.700 4.833 -0.133 RESID 542 (N): C 175.903 175.903 176.376 -0.473 RESID 542 (N): CA 53.788 53.788 53.783 0.005 RESID 542 (N): CB 38.728 38.728 38.671 0.057 RESID 542 (N): H 8.451 8.451 8.805 -0.354 RESID 543 (E): N 120.886 120.886 121.269 -0.383 RESID 543 (E): HA 3.991 3.991 4.116 -0.125 RESID 543 (E): C 177.658 177.658 178.383 -0.725 RESID 543 (E): CA 58.789 58.789 59.240 -0.451 RESID 543 (E): CB 29.754 29.754 29.473 0.281 RESID 543 (E): H 8.257 8.257 7.827 0.430 RESID 544 (L): N 119.978 119.978 118.250 1.728 RESID 544 (L): HA 4.087 4.087 4.256 -0.169 RESID 544 (L): C 179.340 179.340 179.282 0.058 RESID 544 (L): CA 57.198 57.198 57.219 -0.021 RESID 544 (L): CB 41.611 41.611 41.160 0.451 RESID 544 (L): H 8.104 8.104 8.218 -0.114 RESID 545 (E): N 120.432 120.432 120.568 -0.136 RESID 545 (E): HA 4.060 4.060 4.085 -0.025 RESID 545 (E): C 178.371 178.371 178.918 -0.547 RESID 545 (E): CA 58.243 58.243 59.522 -1.279 RESID 545 (E): CB 29.565 29.565 29.542 0.023 RESID 545 (E): H 7.995 7.995 8.007 -0.012 RESID 546 (I): N 119.751 119.751 116.941 2.810 RESID 546 (I): HA 3.624 3.624 3.780 -0.156 RESID 546 (I): C 178.857 178.857 178.320 0.537 RESID 546 (I): CA 63.839 63.839 63.809 0.030 RESID 546 (I): CB 37.654 37.654 37.017 0.636 RESID 546 (I): H 7.828 7.828 7.693 0.135 RESID 547 (R): N 120.304 120.304 119.352 0.952 RESID 547 (R): HA 4.357 4.357 4.380 -0.023 RESID 547 (R): C 176.842 176.842 178.912 -2.070 RESID 547 (R): CA 57.875 57.875 58.852 -0.977 RESID 547 (R): CB 30.460 30.460 29.979 0.481 RESID 547 (R): H 8.313 8.313 8.221 0.092 RESID 548 (G): N 104.777 104.777 107.248 -2.471 RESID 548 (G): C 175.105 175.105 174.267 0.838 RESID 548 (G): CA 45.460 45.460 45.255 0.205 RESID 548 (G): H 7.823 7.823 7.815 0.008 RESID 549 (K): N 122.134 122.134 121.093 1.041 RESID 549 (K): HA 4.377 4.377 4.221 0.156 RESID 549 (K): C 175.156 175.156 175.598 -0.442 RESID 549 (K): CA 57.373 57.373 56.672 0.701 RESID 549 (K): CB 32.147 32.147 32.566 -0.418 RESID 549 (K): H 7.257 7.257 7.480 -0.223 RESID 550 (Y): N 117.482 117.482 118.583 -1.101 RESID 550 (Y): HA 5.758 5.758 5.727 0.031 RESID 550 (Y): C 174.650 174.650 174.268 0.382 RESID 550 (Y): CA 56.030 56.030 55.874 0.156 RESID 550 (Y): CB 42.227 42.227 42.631 -0.404 RESID 550 (Y): H 8.108 8.108 8.069 0.039 RESID 551 (V): N 117.964 117.964 114.253 3.711 RESID 551 (V): HA 4.459 4.459 4.520 -0.061 RESID 551 (V): C 174.974 174.974 173.898 1.076 RESID 551 (V): CA 60.038 60.038 61.076 -1.038 RESID 551 (V): CB 36.793 36.793 35.720 1.073 RESID 551 (V): H 8.549 8.549 8.375 0.174 RESID 552 (V): N 126.679 126.679 125.438 1.241 RESID 552 (V): HA 4.159 4.159 4.117 0.042 RESID 552 (V): C 175.545 175.545 175.035 0.510 RESID 552 (V): CA 63.152 63.152 62.032 1.119 RESID 552 (V): CB 31.958 31.958 32.455 -0.497 RESID 552 (V): H 8.642 8.642 8.281 0.361 RESID 553 (V): N 129.744 129.744 128.993 0.751 RESID 553 (V): HA 2.459 2.459 3.970 -1.511 RESID 553 (V): CA 61.168 61.168 58.578 2.590 RESID 553 (V): CB 31.384 31.384 33.128 -1.744 RESID 553 (V): H 8.341 8.341 8.166 0.175 RESID 554 (P): HA 4.388 4.388 4.529 -0.141 RESID 554 (P): C 178.374 178.374 177.247 1.127 RESID 554 (P): CA 62.576 62.576 62.451 0.125 RESID 554 (P): CB 32.755 32.755 32.549 0.206 RESID 555 (E): N 122.440 122.440 122.338 0.102 RESID 555 (E): HA 4.054 4.054 3.855 0.199 RESID 555 (E): C 176.757 176.757 176.939 -0.182 RESID 555 (E): CA 58.501 58.501 59.207 -0.706 RESID 555 (E): CB 29.413 29.413 29.224 0.189 RESID 555 (E): H 8.904 8.904 8.892 0.012 RESID 556 (T): N 104.703 104.703 109.334 -4.631 RESID 556 (T): HA 4.152 4.152 4.097 0.055 RESID 556 (T): C 175.161 175.161 175.817 -0.656 RESID 556 (T): CA 61.379 61.379 63.727 -2.348 RESID 556 (T): CB 68.976 68.976 68.512 0.464 RESID 556 (T): H 7.160 7.160 7.765 -0.605 RESID 557 (S): N 116.705 116.705 118.904 -2.199 RESID 557 (S): HA 4.529 4.529 4.454 0.075 RESID 557 (S): C 175.325 175.325 173.728 1.597 RESID 557 (S): CA 58.036 58.036 57.259 0.777 RESID 557 (S): CB 63.214 63.214 61.738 1.476 RESID 557 (S): H 7.405 7.405 7.584 -0.179 RESID 558 (Q): N 127.356 127.356 124.795 2.561 RESID 558 (Q): HA 4.169 4.169 4.062 0.107 RESID 558 (Q): C 176.491 176.491 176.460 0.031 RESID 558 (Q): CA 57.594 57.594 57.807 -0.213 RESID 558 (Q): CB 28.773 28.773 29.003 -0.230 RESID 558 (Q): H 8.915 8.915 7.630 1.285 RESID 559 (D): N 116.840 116.840 118.909 -2.069 RESID 559 (D): HA 4.485 4.485 4.163 0.322 RESID 559 (D): C 175.554 175.554 176.386 -0.832 RESID 559 (D): CA 53.203 53.203 55.388 -2.185 RESID 559 (D): CB 40.526 40.526 40.021 0.505 RESID 559 (D): H 8.275 8.275 8.835 -0.560 RESID 560 (M): N 112.866 112.866 114.118 -1.252 RESID 560 (M): HA 3.899 3.899 3.776 0.123 RESID 560 (M): C 175.044 175.044 174.338 0.706 RESID 560 (M): CA 56.400 56.400 56.267 0.133 RESID 560 (M): CB 30.933 30.933 29.731 1.202 RESID 560 (M): H 7.935 7.935 7.789 0.146 RESID 561 (A): N 122.207 122.207 120.097 2.110 RESID 561 (A): HA 5.911 5.911 5.694 0.217 RESID 561 (A): C 176.577 176.577 175.583 0.994 RESID 561 (A): CA 50.977 50.977 51.581 -0.605 RESID 561 (A): CB 23.287 23.287 22.338 0.949 RESID 561 (A): H 7.910 7.910 7.718 0.192 RESID 562 (F): N 117.027 117.027 121.687 -4.660 RESID 562 (F): HA 4.636 4.636 4.743 -0.107 RESID 562 (F): C 170.988 170.988 173.100 -2.112 RESID 562 (F): CA 56.230 56.230 56.485 -0.255 RESID 562 (F): CB 41.046 41.046 43.145 -2.099 RESID 562 (F): H 8.075 8.075 8.246 -0.172 RESID 563 (K): N 120.420 120.420 127.696 -7.276 RESID 563 (K): HA 4.500 4.500 4.455 0.045 RESID 563 (K): C 176.093 176.093 175.403 0.690 RESID 563 (K): CA 53.802 53.802 54.568 -0.766 RESID 563 (K): CB 33.679 33.679 32.142 1.537 RESID 563 (K): H 8.392 8.392 7.342 1.050 RESID 564 (X): N 132.535 132.535 10008.300 -9875.760 RESID 564 (X): HA 4.639 4.639 9998.870 -9994.230 RESID 564 (X): C 175.820 175.820 9997.980 -9822.160 RESID 564 (X): CA 57.545 57.545 9997.260 -9939.710 RESID 564 (X): CB 30.650 30.650 9997.860 -9967.210 RESID 564 (X): H 8.456 8.456 9999.260 -9990.800 RESID 565 (P): HA 4.380 4.380 4.308 0.072 RESID 565 (P): C 177.300 177.300 176.979 0.321 RESID 565 (P): CA 64.393 64.393 64.658 -0.265 RESID 565 (P): CB 33.005 33.005 31.917 1.088 RESID 566 (I): N 118.529 118.529 118.547 -0.018 RESID 566 (I): HA 4.131 4.131 3.947 0.184 RESID 566 (I): C 176.361 176.361 177.384 -1.023 RESID 566 (I): CA 63.699 63.699 63.774 -0.075 RESID 566 (I): CB 38.797 38.797 38.416 0.381 RESID 566 (I): H 8.528 8.528 8.238 0.290 RESID 567 (X): N 116.646 116.646 9994.470 -9877.820 RESID 567 (X): HA 4.932 4.932 9999.400 -9994.470 RESID 567 (X): C 176.175 176.175 9999.390 -9823.210 RESID 567 (X): CA 58.801 58.801 9996.770 -9937.970 RESID 567 (X): CB 31.243 31.243 10000.100 -9968.860 RESID 567 (X): H 7.770 7.770 9998.680 -9990.910 RESID 568 (K): N 116.867 116.867 120.330 -3.463 RESID 568 (K): HA 4.015 4.015 4.017 -0.002 RESID 568 (K): C 175.290 175.290 175.154 0.136 RESID 568 (K): CA 57.874 57.874 57.840 0.034 RESID 568 (K): CB 28.635 28.635 31.316 -2.681 RESID 568 (K): H 8.038 8.038 8.147 -0.109 RESID 569 (E): N 120.683 120.683 117.941 2.742 RESID 569 (E): HA 4.472 4.472 4.657 -0.185 RESID 569 (E): C 175.851 175.851 175.446 0.405 RESID 569 (E): CA 56.201 56.201 54.733 1.468 RESID 569 (E): CB 31.343 31.343 33.019 -1.676 RESID 569 (E): H 8.380 8.380 7.633 0.747 RESID 570 (T): N 118.082 118.082 119.336 -1.254 RESID 570 (T): HA 4.378 4.378 4.695 -0.317 RESID 570 (T): C 174.070 174.070 174.625 -0.555 RESID 570 (T): CA 63.174 63.174 63.138 0.036 RESID 570 (T): CB 69.853 69.853 69.159 0.694 RESID 570 (T): H 8.565 8.565 8.522 0.043 RESID 571 (V): N 132.533 132.533 128.502 4.031 RESID 571 (V): HA 3.871 3.871 4.415 -0.544 RESID 571 (V): C 174.198 174.198 174.651 -0.453 RESID 571 (V): CA 62.070 62.070 60.784 1.286 RESID 571 (V): CB 31.930 31.930 34.056 -2.126 RESID 571 (V): H 8.740 8.740 8.872 -0.132 RESID 572 (T): N 116.229 116.229 118.616 -2.387 RESID 572 (T): HA 5.243 5.243 5.260 -0.017 RESID 572 (T): C 175.803 175.803 174.786 1.017 RESID 572 (T): CA 60.095 60.095 59.929 0.166 RESID 572 (T): CB 70.889 70.889 72.337 -1.448 RESID 572 (T): H 8.089 8.089 7.987 0.102 RESID 573 (G): N 110.544 110.544 111.061 -0.517 RESID 573 (G): C 172.769 172.769 174.038 -1.269 RESID 573 (G): CA 46.434 46.434 44.964 1.470 RESID 573 (G): H 8.871 8.871 8.364 0.507 RESID 574 (V): N 120.833 120.833 119.166 1.667 RESID 574 (V): HA 4.827 4.827 4.825 0.002 RESID 574 (V): C 173.472 173.472 173.960 -0.488 RESID 574 (V): CA 60.001 60.001 59.530 0.471 RESID 574 (V): CB 35.639 35.639 35.652 -0.013 RESID 574 (V): H 9.473 9.473 8.950 0.523 RESID 575 (Y): N 126.796 126.796 124.047 2.749 RESID 575 (Y): HA 3.561 3.561 4.154 -0.593 RESID 575 (Y): C 174.622 174.622 174.902 -0.280 RESID 575 (Y): CA 58.232 58.232 57.981 0.251 RESID 575 (Y): CB 37.264 37.264 38.551 -1.288 RESID 575 (Y): H 8.410 8.410 8.660 -0.250 RESID 576 (D): N 130.548 130.548 126.600 3.948 RESID 576 (D): HA 4.430 4.430 4.595 -0.165 RESID 576 (D): C 174.399 174.399 175.705 -1.306 RESID 576 (D): CA 52.509 52.509 53.171 -0.662 RESID 576 (D): CB 42.012 42.012 42.442 -0.430 RESID 576 (D): H 8.228 8.228 7.972 0.256 RESID 577 (E): N 125.178 125.178 124.457 0.721 RESID 577 (E): HA 3.579 3.579 4.180 -0.601 RESID 577 (E): C 178.103 178.103 176.968 1.135 RESID 577 (E): CA 58.707 58.707 57.813 0.894 RESID 577 (E): CB 29.510 29.510 30.229 -0.719 RESID 577 (E): H 8.480 8.480 8.652 -0.172 RESID 578 (E): N 117.933 117.933 119.895 -1.962 RESID 578 (E): HA 3.969 3.969 4.219 -0.250 RESID 578 (E): C 177.632 177.632 177.561 0.071 RESID 578 (E): CA 59.039 59.039 58.295 0.744 RESID 578 (E): CB 29.386 29.386 29.804 -0.418 RESID 578 (E): H 8.126 8.126 8.179 -0.053 RESID 579 (S): N 111.483 111.483 112.320 -0.837 RESID 579 (S): HA 4.343 4.343 4.471 -0.128 RESID 579 (S): C 176.070 176.070 174.813 1.257 RESID 579 (S): CA 58.557 58.557 58.186 0.371 RESID 579 (S): CB 64.809 64.809 64.259 0.550 RESID 579 (S): H 7.510 7.510 8.035 -0.525 RESID 580 (G): N 113.307 113.307 110.095 3.212 RESID 580 (G): C 173.600 173.600 173.509 0.091 RESID 580 (G): CA 46.106 46.106 44.816 1.290 RESID 580 (G): H 8.196 8.196 8.102 0.094 RESID 581 (E): N 116.623 116.623 118.718 -2.095 RESID 581 (E): HA 4.705 4.705 4.744 -0.039 RESID 581 (E): C 174.750 174.750 174.423 0.327 RESID 581 (E): CA 53.869 53.869 53.732 0.137 RESID 581 (E): CB 32.610 32.610 33.112 -0.502 RESID 581 (E): H 6.994 6.994 7.763 -0.769 RESID 582 (W): N 122.364 122.364 117.964 4.400 RESID 582 (W): HA 4.801 4.801 5.137 -0.336 RESID 582 (W): C 176.750 176.750 176.099 0.651 RESID 582 (W): CA 57.033 57.033 56.741 0.292 RESID 582 (W): CB 28.857 28.857 31.917 -3.060 RESID 582 (W): H 8.841 8.841 8.559 0.282 RESID 583 (V): N 115.147 115.147 118.934 -3.787 RESID 583 (V): HA 5.116 5.116 4.780 0.336 RESID 583 (V): C 175.063 175.063 173.926 1.137 RESID 583 (V): CA 59.398 59.398 60.948 -1.550 RESID 583 (V): CB 36.769 36.769 36.728 0.041 RESID 583 (V): H 9.440 9.440 9.340 0.100 RESID 584 (W): N 123.710 123.710 126.696 -2.986 RESID 584 (W): HA 5.250 5.250 5.071 0.179 RESID 584 (W): C 176.436 176.436 174.895 1.541 RESID 584 (W): CA 54.401 54.401 54.922 -0.521 RESID 584 (W): CB 28.443 28.443 31.626 -3.183 RESID 584 (W): H 9.295 9.295 9.113 0.182 RESID 585 (K): N 122.031 122.031 122.784 -0.753 RESID 585 (K): HA 4.563 4.563 4.807 -0.244 RESID 585 (K): C 178.886 178.886 176.932 1.954 RESID 585 (K): CA 56.313 56.313 54.389 1.924 RESID 585 (K): CB 33.433 33.433 35.063 -1.630 RESID 585 (K): H 8.689 8.689 8.748 -0.059 RESID 586 (N): N 123.634 123.634 120.860 2.774 RESID 586 (N): HA 4.903 4.903 4.542 0.361 RESID 586 (N): C 176.043 176.043 174.070 1.973 RESID 586 (N): CA 54.702 54.702 54.364 0.338 RESID 586 (N): CB 37.052 37.052 38.131 -1.079 RESID 586 (N): H 8.830 8.830 8.994 -0.164 RESID 587 (T): N 114.536 114.536 114.494 0.042 RESID 587 (T): HA 5.482 5.482 5.067 0.415 RESID 587 (T): C 171.882 171.882 173.704 -1.822 RESID 587 (T): CA 63.252 63.252 62.442 0.810 RESID 587 (T): CB 73.106 73.106 71.450 1.656 RESID 587 (T): H 8.179 8.179 7.693 0.486 RESID 588 (I): N 120.751 120.751 122.496 -1.745 RESID 588 (I): HA 4.431 4.431 4.457 -0.026 RESID 588 (I): C 171.550 171.550 173.132 -1.582 RESID 588 (I): CA 58.960 58.960 59.553 -0.593 RESID 588 (I): CB 43.352 43.352 41.381 1.971 RESID 588 (I): H 8.984 8.984 8.998 -0.014 RESID 589 (E): N 125.535 125.535 129.320 -3.785 RESID 589 (E): HA 4.811 4.811 4.688 0.123 RESID 589 (E): C 175.587 175.587 174.253 1.334 RESID 589 (E): CA 54.161 54.161 53.798 0.362 RESID 589 (E): CB 31.623 31.623 30.602 1.021 RESID 589 (E): H 8.337 8.337 8.253 0.084 RESID 590 (V): N 126.684 126.684 124.396 2.288 RESID 590 (V): HA 3.987 3.987 4.255 -0.268 RESID 590 (V): C 176.078 176.078 175.697 0.381 RESID 590 (V): CA 61.574 61.574 60.736 0.838 RESID 590 (V): CB 33.828 33.828 35.385 -1.557 RESID 590 (V): H 9.013 9.013 8.545 0.468 RESID 591 (N): N 127.075 127.075 124.272 2.803 RESID 591 (N): HA 4.303 4.303 4.347 -0.044 RESID 591 (N): C 175.223 175.223 176.092 -0.869 RESID 591 (N): CA 54.048 54.048 54.179 -0.131 RESID 591 (N): CB 37.769 37.769 38.485 -0.716 RESID 591 (N): H 9.347 9.347 9.432 -0.085 RESID 592 (G): N 104.628 104.628 104.938 -0.310 RESID 592 (G): C 172.842 172.842 174.194 -1.352 RESID 592 (G): CA 45.281 45.281 45.902 -0.621 RESID 592 (G): H 8.990 8.990 8.105 0.885 RESID 593 (K): N 120.387 120.387 119.828 0.559 RESID 593 (K): HA 4.187 4.187 4.462 -0.275 RESID 593 (K): C 173.344 173.344 174.904 -1.560 RESID 593 (K): CA 54.139 54.139 55.177 -1.038 RESID 593 (K): CB 34.946 34.946 34.292 0.654 RESID 593 (K): H 7.485 7.485 7.806 -0.321 RESID 594 (Y): N 119.730 119.730 119.027 0.703 RESID 594 (Y): HA 4.831 4.831 4.723 0.108 RESID 594 (Y): C 173.851 173.851 175.368 -1.517 RESID 594 (Y): CA 56.928 56.928 57.739 -0.811 RESID 594 (Y): CB 37.574 37.574 40.287 -2.713 RESID 594 (Y): H 7.092 7.092 7.929 -0.837 RESID 595 (F): N 116.435 116.435 117.255 -0.820 RESID 595 (F): HA 5.038 5.038 4.801 0.237 RESID 595 (F): C 177.013 177.013 174.134 2.879 RESID 595 (F): CA 55.528 55.528 57.161 -1.633 RESID 595 (F): CB 45.398 45.398 44.198 1.200 RESID 595 (F): H 8.459 8.459 8.893 -0.433 RESID 596 (X): N 118.187 118.187 10001.300 -9883.110 RESID 596 (X): HA 6.064 6.064 9999.550 -9993.490 RESID 596 (X): CA 58.668 58.668 9998.570 -9939.900 RESID 596 (X): CB 32.486 32.486 10000.800 -9968.310 RESID 596 (X): H 9.113 9.113 9999.830 -9990.720 RESID 597 (S): N 118.403 118.403 120.983 -2.580 RESID 597 (S): HA 4.798 4.798 4.214 0.584 RESID 597 (S): C 179.336 179.336 176.557 2.779 RESID 597 (S): CA 60.633 60.633 62.349 -1.716 RESID 597 (S): CB 62.965 62.965 63.389 -0.424 RESID 597 (S): H 8.110 8.110 8.950 -0.840 RESID 598 (T): N 111.927 111.927 115.323 -3.396 RESID 598 (T): HA 3.991 3.991 4.214 -0.223 RESID 598 (T): C 178.244 178.244 176.124 2.120 RESID 598 (T): CA 64.766 64.766 65.219 -0.453 RESID 598 (T): CB 67.467 67.467 68.482 -1.015 RESID 598 (T): H 9.120 9.120 8.563 0.557 RESID 599 (X): N 117.596 117.596 10000.800 -9883.200 RESID 599 (X): HA 4.055 4.055 9999.030 -9994.980 RESID 599 (X): C 177.266 177.266 10000.800 -9823.530 RESID 599 (X): CA 63.602 63.602 10002.800 -9939.200 RESID 599 (X): CB 30.014 30.014 9997.710 -9967.700 RESID 599 (X): H 6.935 6.935 9998.590 -9991.660 RESID 600 (Y): N 119.532 119.532 120.565 -1.033 RESID 600 (Y): HA 3.597 3.597 3.948 -0.351 RESID 600 (Y): C 177.533 177.533 177.568 -0.035 RESID 600 (Y): CA 62.134 62.134 62.022 0.112 RESID 600 (Y): CB 39.421 39.421 38.352 1.069 RESID 600 (Y): H 8.396 8.396 8.865 -0.469 RESID 601 (X): N 117.457 117.457 9998.450 -9880.990 RESID 601 (X): HA 4.126 4.126 9998.730 -9994.600 RESID 601 (X): CA 60.119 60.119 10002.400 -9942.280 RESID 601 (X): CB 29.903 29.903 9999.190 -9969.290 RESID 601 (X): H 8.417 8.417 9999.250 -9990.830 RESID 602 (E): N 118.228 118.228 118.066 0.162 RESID 602 (E): HA 4.081 4.081 4.069 0.012 RESID 602 (E): C 177.912 177.912 177.967 -0.055 RESID 602 (E): CA 58.160 58.160 57.855 0.305 RESID 602 (E): CB 29.733 29.733 29.633 0.100 RESID 602 (E): H 8.094 8.094 8.061 0.033 RESID 603 (T): N 111.252 111.252 112.686 -1.434 RESID 603 (T): HA 4.265 4.265 4.158 0.107 RESID 603 (T): C 175.279 175.279 175.022 0.257 RESID 603 (T): CA 63.116 63.116 62.971 0.145 RESID 603 (T): CB 69.801 69.801 69.293 0.508 RESID 603 (T): H 7.578 7.578 7.689 -0.111 RESID 604 (S): N 117.291 117.291 115.347 1.944 RESID 604 (S): HA 4.221 4.221 3.938 0.283 RESID 604 (S): C 174.838 174.838 173.981 0.857 RESID 604 (S): CA 59.105 59.105 58.829 0.276 RESID 604 (S): CB 63.387 63.387 62.490 0.897 RESID 604 (S): H 7.849 7.849 7.897 -0.048 RESID 605 (Q): N 120.747 120.747 119.398 1.349 RESID 605 (Q): C 175.801 175.801 175.229 0.572 RESID 605 (Q): CA 56.080 56.080 57.842 -1.762 RESID 605 (Q): CB 28.926 28.926 28.971 -0.045 RESID 605 (Q): H 7.971 7.971 7.930 0.041 N HA C CA CB H RESID 536 (E): 1.636 -0.173 0.412 0.430 -0.762 0.883 RESID 537 (F): 1.473 -0.683 2.077 1.239 -1.876 -0.367 RESID 538 (S): 1.960 -0.125 -0.264 0.668 -0.829 -0.280 RESID 539 (D): -0.004 0.006 -0.226 -0.997 0.388 -0.473 RESID 540 (R): 2.991 0.080 -0.290 -0.014 0.210 0.212 RESID 541 (S): 0.680 -0.092 -0.016 1.109 -0.419 0.590 RESID 542 (N): -4.285 -0.133 -0.473 0.005 0.057 -0.354 RESID 543 (E): -0.383 -0.125 -0.725 -0.451 0.281 0.430 RESID 544 (L): 1.728 -0.169 0.058 -0.021 0.451 -0.114 RESID 545 (E): -0.136 -0.025 -0.547 -1.279 0.023 -0.012 RESID 546 (I): 2.810 -0.156 0.537 0.030 0.636 0.135 RESID 547 (R): 0.952 -0.023 -2.070 -0.977 0.481 0.092 RESID 548 (G): -2.471 ----- 0.838 0.205 ----- 0.008 RESID 549 (K): 1.041 0.156 -0.442 0.701 -0.418 -0.223 RESID 550 (Y): -1.101 0.031 0.382 0.156 -0.404 0.039 RESID 551 (V): 3.711 -0.061 1.076 -1.038 1.073 0.174 RESID 552 (V): 1.241 0.042 0.510 1.119 -0.497 0.361 RESID 553 (V): 0.751 -1.511 ----- 2.590 -1.744 0.175 RESID 554 (P): ----- -0.141 1.127 0.125 0.206 ----- RESID 555 (E): 0.102 0.199 -0.182 -0.706 0.189 0.012 RESID 556 (T): -4.631 0.055 -0.656 -2.348 0.464 -0.605 RESID 557 (S): -2.199 0.075 1.597 0.777 1.476 -0.179 RESID 558 (Q): 2.561 0.107 0.031 -0.213 -0.230 1.285 RESID 559 (D): -2.069 0.322 -0.832 -2.185 0.505 -0.560 RESID 560 (M): -1.252 0.123 0.706 0.133 1.202 0.146 RESID 561 (A): 2.110 0.217 0.994 -0.605 0.949 0.192 RESID 562 (F): -4.660 -0.107 -2.112 -0.255 -2.099 -0.172 RESID 563 (K): -7.276 0.045 0.690 -0.766 1.537 1.050 RESID 564 (X): -9875.760 -9994.230 -9822.160 -9939.710 -9967.210 -9990.800 RESID 565 (P): ----- 0.072 0.321 -0.265 1.088 ----- RESID 566 (I): -0.018 0.184 -1.023 -0.075 0.381 0.290 RESID 567 (X): -9877.820 -9994.470 -9823.210 -9937.970 -9968.860 -9990.910 RESID 568 (K): -3.463 -0.002 0.136 0.034 -2.681 -0.109 RESID 569 (E): 2.742 -0.185 0.405 1.468 -1.676 0.747 RESID 570 (T): -1.254 -0.317 -0.555 0.036 0.694 0.043 RESID 571 (V): 4.031 -0.544 -0.453 1.286 -2.126 -0.132 RESID 572 (T): -2.387 -0.017 1.017 0.166 -1.448 0.102 RESID 573 (G): -0.517 ----- -1.269 1.470 ----- 0.507 RESID 574 (V): 1.667 0.002 -0.488 0.471 -0.013 0.523 RESID 575 (Y): 2.749 -0.593 -0.280 0.251 -1.288 -0.250 RESID 576 (D): 3.948 -0.165 -1.306 -0.662 -0.430 0.256 RESID 577 (E): 0.721 -0.601 1.135 0.894 -0.719 -0.172 RESID 578 (E): -1.962 -0.250 0.071 0.744 -0.418 -0.053 RESID 579 (S): -0.837 -0.128 1.257 0.371 0.550 -0.525 RESID 580 (G): 3.212 ----- 0.091 1.290 ----- 0.094 RESID 581 (E): -2.095 -0.039 0.327 0.137 -0.502 -0.769 RESID 582 (W): 4.400 -0.336 0.651 0.292 -3.060 0.282 RESID 583 (V): -3.787 0.336 1.137 -1.550 0.041 0.100 RESID 584 (W): -2.986 0.179 1.541 -0.521 -3.183 0.182 RESID 585 (K): -0.753 -0.244 1.954 1.924 -1.630 -0.059 RESID 586 (N): 2.774 0.361 1.973 0.338 -1.079 -0.164 RESID 587 (T): 0.042 0.415 -1.822 0.810 1.656 0.486 RESID 588 (I): -1.745 -0.026 -1.582 -0.593 1.971 -0.014 RESID 589 (E): -3.785 0.123 1.334 0.362 1.021 0.084 RESID 590 (V): 2.288 -0.268 0.381 0.838 -1.557 0.468 RESID 591 (N): 2.803 -0.044 -0.869 -0.131 -0.716 -0.085 RESID 592 (G): -0.310 ----- -1.352 -0.621 ----- 0.885 RESID 593 (K): 0.559 -0.275 -1.560 -1.038 0.654 -0.321 RESID 594 (Y): 0.703 0.108 -1.517 -0.811 -2.713 -0.837 RESID 595 (F): -0.820 0.237 2.879 -1.633 1.200 -0.433 RESID 596 (X): -9883.110 -9993.490 ----- -9939.900 -9968.310 -9990.720 RESID 597 (S): -2.580 0.584 2.779 -1.716 -0.424 -0.840 RESID 598 (T): -3.396 -0.223 2.120 -0.453 -1.015 0.557 RESID 599 (X): -9883.200 -9994.980 -9823.530 -9939.200 -9967.700 -9991.660 RESID 600 (Y): -1.033 -0.351 -0.035 0.112 1.069 -0.469 RESID 601 (X): -9880.990 -9994.600 ----- -9942.280 -9969.290 -9990.830 RESID 602 (E): 0.162 0.012 -0.055 0.305 0.100 0.033 RESID 603 (T): -1.434 0.107 0.257 0.145 0.508 -0.111 RESID 604 (S): 1.944 0.283 0.857 0.276 0.897 -0.048 RESID 605 (Q): 1.349 ----- 0.572 -1.762 -0.045 0.041 DATA CS_STAT_INFO N RMS: 2679.141 ppm Count: 68 Average Difference: 726.539 +/- 2597.920 ppm DATA CS_STAT_INFO HA RMS: 2597.908 ppm Count: 74 Average Difference: 675.330 +/- 2525.721 ppm DATA CS_STAT_INFO C RMS: 2063.237 ppm Count: 68 Average Difference: 433.196 +/- 2032.246 ppm DATA CS_STAT_INFO CA RMS: 2637.753 ppm Count: 71 Average Difference: 699.995 +/- 2561.277 ppm DATA CS_STAT_INFO CB RMS: 2723.125 ppm Count: 67 Average Difference: 744.092 +/- 2639.261 ppm DATA CS_STAT_INFO HN RMS: 2709.186 ppm Count: 68 Average Difference: 734.591 +/- 2627.082 ppm ############################################################################ For conformer 5: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.562 -0.097 RESID 535 (S): C 174.718 174.718 174.448 0.270 RESID 535 (S): CA 58.323 58.323 57.728 0.595 RESID 535 (S): CB 63.845 63.845 65.723 -1.878 RESID 536 (E): N 122.899 122.899 121.251 1.648 RESID 536 (E): HA 4.201 4.201 4.374 -0.173 RESID 536 (E): C 176.241 176.241 175.443 0.798 RESID 536 (E): CA 57.077 57.077 56.788 0.289 RESID 536 (E): CB 29.832 29.832 29.955 -0.123 RESID 536 (E): H 8.638 8.638 8.597 0.041 RESID 537 (F): N 120.390 120.390 120.796 -0.406 RESID 537 (F): HA 4.641 4.641 4.422 0.219 RESID 537 (F): C 176.005 176.005 174.593 1.412 RESID 537 (F): CA 57.804 57.804 58.975 -1.171 RESID 537 (F): CB 39.450 39.450 39.322 0.129 RESID 537 (F): H 8.266 8.266 7.655 0.611 RESID 538 (S): N 117.148 117.148 120.838 -3.690 RESID 538 (S): HA 4.399 4.399 4.164 0.235 RESID 538 (S): C 174.167 174.167 172.522 1.645 RESID 538 (S): CA 58.437 58.437 57.582 0.855 RESID 538 (S): CB 63.956 63.956 64.607 -0.651 RESID 538 (S): H 8.194 8.194 7.540 0.654 RESID 539 (D): N 122.404 122.404 122.329 0.075 RESID 539 (D): HA 4.586 4.586 4.698 -0.112 RESID 539 (D): C 176.496 176.496 175.365 1.131 RESID 539 (D): CA 54.471 54.471 54.796 -0.325 RESID 539 (D): CB 41.021 41.021 41.231 -0.210 RESID 539 (D): H 8.333 8.333 8.267 0.066 RESID 540 (R): N 121.337 121.337 124.667 -3.330 RESID 540 (R): HA 4.363 4.363 4.547 -0.184 RESID 540 (R): C 176.889 176.889 175.718 1.171 RESID 540 (R): CA 56.406 56.406 54.916 1.490 RESID 540 (R): CB 30.365 30.365 32.118 -1.754 RESID 540 (R): H 8.293 8.293 8.168 0.125 RESID 541 (S): N 116.606 116.606 116.002 0.604 RESID 541 (S): HA 4.319 4.319 4.540 -0.221 RESID 541 (S): C 175.060 175.060 175.936 -0.876 RESID 541 (S): CA 59.655 59.655 57.373 2.282 RESID 541 (S): CB 63.417 63.417 64.228 -0.811 RESID 541 (S): H 8.369 8.369 8.456 -0.087 RESID 542 (N): N 120.759 120.759 121.138 -0.379 RESID 542 (N): HA 4.700 4.700 4.534 0.166 RESID 542 (N): C 175.903 175.903 176.509 -0.606 RESID 542 (N): CA 53.788 53.788 54.880 -1.092 RESID 542 (N): CB 38.728 38.728 38.090 0.638 RESID 542 (N): H 8.451 8.451 8.874 -0.423 RESID 543 (E): N 120.886 120.886 120.062 0.824 RESID 543 (E): HA 3.991 3.991 4.091 -0.100 RESID 543 (E): C 177.658 177.658 178.674 -1.016 RESID 543 (E): CA 58.789 58.789 59.118 -0.329 RESID 543 (E): CB 29.754 29.754 29.133 0.621 RESID 543 (E): H 8.257 8.257 8.762 -0.505 RESID 544 (L): N 119.978 119.978 117.312 2.666 RESID 544 (L): HA 4.087 4.087 4.262 -0.175 RESID 544 (L): C 179.340 179.340 178.123 1.217 RESID 544 (L): CA 57.198 57.198 56.208 0.991 RESID 544 (L): CB 41.611 41.611 41.729 -0.118 RESID 544 (L): H 8.104 8.104 7.353 0.751 RESID 545 (E): N 120.432 120.432 119.105 1.327 RESID 545 (E): HA 4.060 4.060 4.342 -0.282 RESID 545 (E): C 178.371 178.371 179.194 -0.823 RESID 545 (E): CA 58.243 58.243 57.568 0.675 RESID 545 (E): CB 29.565 29.565 31.526 -1.962 RESID 545 (E): H 7.995 7.995 7.572 0.423 RESID 546 (I): N 119.751 119.751 120.923 -1.172 RESID 546 (I): HA 3.624 3.624 3.741 -0.117 RESID 546 (I): C 178.857 178.857 177.938 0.919 RESID 546 (I): CA 63.839 63.839 64.036 -0.197 RESID 546 (I): CB 37.654 37.654 36.770 0.884 RESID 546 (I): H 7.828 7.828 7.757 0.071 RESID 547 (R): N 120.304 120.304 118.685 1.619 RESID 547 (R): HA 4.357 4.357 4.173 0.184 RESID 547 (R): C 176.842 176.842 178.173 -1.331 RESID 547 (R): CA 57.875 57.875 58.585 -0.710 RESID 547 (R): CB 30.460 30.460 29.910 0.550 RESID 547 (R): H 8.313 8.313 8.263 0.050 RESID 548 (G): N 104.777 104.777 105.576 -0.799 RESID 548 (G): C 175.105 175.105 174.818 0.287 RESID 548 (G): CA 45.460 45.460 44.816 0.644 RESID 548 (G): H 7.823 7.823 7.717 0.106 RESID 549 (K): N 122.134 122.134 120.976 1.158 RESID 549 (K): HA 4.377 4.377 4.343 0.034 RESID 549 (K): C 175.156 175.156 175.658 -0.502 RESID 549 (K): CA 57.373 57.373 56.072 1.301 RESID 549 (K): CB 32.147 32.147 32.392 -0.245 RESID 549 (K): H 7.257 7.257 7.385 -0.128 RESID 550 (Y): N 117.482 117.482 118.928 -1.446 RESID 550 (Y): HA 5.758 5.758 5.789 -0.031 RESID 550 (Y): C 174.650 174.650 173.891 0.759 RESID 550 (Y): CA 56.030 56.030 54.867 1.163 RESID 550 (Y): CB 42.227 42.227 41.932 0.295 RESID 550 (Y): H 8.108 8.108 8.253 -0.145 RESID 551 (V): N 117.964 117.964 119.395 -1.431 RESID 551 (V): HA 4.459 4.459 4.301 0.158 RESID 551 (V): C 174.974 174.974 174.675 0.299 RESID 551 (V): CA 60.038 60.038 61.383 -1.345 RESID 551 (V): CB 36.793 36.793 35.328 1.465 RESID 551 (V): H 8.549 8.549 8.349 0.200 RESID 552 (V): N 126.679 126.679 127.430 -0.751 RESID 552 (V): HA 4.159 4.159 4.195 -0.036 RESID 552 (V): C 175.545 175.545 175.634 -0.089 RESID 552 (V): CA 63.152 63.152 62.472 0.680 RESID 552 (V): CB 31.958 31.958 32.442 -0.484 RESID 552 (V): H 8.642 8.642 8.337 0.305 RESID 553 (V): N 129.744 129.744 128.796 0.948 RESID 553 (V): HA 2.459 2.459 4.430 -1.971 RESID 553 (V): CA 61.168 61.168 58.121 3.046 RESID 553 (V): CB 31.384 31.384 33.781 -2.397 RESID 553 (V): H 8.341 8.341 8.432 -0.091 RESID 554 (P): HA 4.388 4.388 4.670 -0.282 RESID 554 (P): C 178.374 178.374 177.525 0.849 RESID 554 (P): CA 62.576 62.576 62.434 0.142 RESID 554 (P): CB 32.755 32.755 32.795 -0.040 RESID 555 (E): N 122.440 122.440 121.410 1.030 RESID 555 (E): HA 4.054 4.054 4.207 -0.153 RESID 555 (E): C 176.757 176.757 178.745 -1.988 RESID 555 (E): CA 58.501 58.501 59.774 -1.273 RESID 555 (E): CB 29.413 29.413 29.454 -0.042 RESID 555 (E): H 8.904 8.904 8.882 0.022 RESID 556 (T): N 104.703 104.703 109.701 -4.998 RESID 556 (T): HA 4.152 4.152 4.195 -0.043 RESID 556 (T): C 175.161 175.161 175.966 -0.805 RESID 556 (T): CA 61.379 61.379 63.987 -2.608 RESID 556 (T): CB 68.976 68.976 68.427 0.549 RESID 556 (T): H 7.160 7.160 8.132 -0.972 RESID 557 (S): N 116.705 116.705 116.237 0.468 RESID 557 (S): HA 4.529 4.529 4.325 0.204 RESID 557 (S): C 175.325 175.325 175.623 -0.298 RESID 557 (S): CA 58.036 58.036 60.203 -2.167 RESID 557 (S): CB 63.214 63.214 63.971 -0.757 RESID 557 (S): H 7.405 7.405 7.753 -0.348 RESID 558 (Q): N 127.356 127.356 118.060 9.296 RESID 558 (Q): HA 4.169 4.169 3.991 0.178 RESID 558 (Q): C 176.491 176.491 176.347 0.144 RESID 558 (Q): CA 57.594 57.594 58.648 -1.054 RESID 558 (Q): CB 28.773 28.773 26.833 1.940 RESID 558 (Q): H 8.915 8.915 8.040 0.875 RESID 559 (D): N 116.840 116.840 118.352 -1.512 RESID 559 (D): HA 4.485 4.485 4.726 -0.241 RESID 559 (D): C 175.554 175.554 176.249 -0.695 RESID 559 (D): CA 53.203 53.203 53.791 -0.589 RESID 559 (D): CB 40.526 40.526 41.662 -1.136 RESID 559 (D): H 8.275 8.275 8.214 0.061 RESID 560 (M): N 112.866 112.866 115.329 -2.463 RESID 560 (M): HA 3.899 3.899 3.715 0.184 RESID 560 (M): C 175.044 175.044 174.166 0.878 RESID 560 (M): CA 56.400 56.400 55.729 0.671 RESID 560 (M): CB 30.933 30.933 30.148 0.786 RESID 560 (M): H 7.935 7.935 7.523 0.412 RESID 561 (A): N 122.207 122.207 119.994 2.213 RESID 561 (A): HA 5.911 5.911 5.737 0.174 RESID 561 (A): C 176.577 176.577 175.810 0.767 RESID 561 (A): CA 50.977 50.977 51.460 -0.483 RESID 561 (A): CB 23.287 23.287 22.241 1.046 RESID 561 (A): H 7.910 7.910 7.894 0.016 RESID 562 (F): N 117.027 117.027 121.861 -4.834 RESID 562 (F): HA 4.636 4.636 4.732 -0.096 RESID 562 (F): C 170.988 170.988 173.260 -2.272 RESID 562 (F): CA 56.230 56.230 56.694 -0.464 RESID 562 (F): CB 41.046 41.046 43.318 -2.272 RESID 562 (F): H 8.075 8.075 8.253 -0.178 RESID 563 (K): N 120.420 120.420 125.883 -5.463 RESID 563 (K): HA 4.500 4.500 4.665 -0.165 RESID 563 (K): C 176.093 176.093 175.594 0.499 RESID 563 (K): CA 53.802 53.802 55.126 -1.324 RESID 563 (K): CB 33.679 33.679 32.593 1.086 RESID 563 (K): H 8.392 8.392 7.555 0.837 RESID 564 (X): N 132.535 132.535 10008.000 -9875.460 RESID 564 (X): HA 4.639 4.639 9999.010 -9994.370 RESID 564 (X): C 175.820 175.820 9998.260 -9822.440 RESID 564 (X): CA 57.545 57.545 9996.190 -9938.650 RESID 564 (X): CB 30.650 30.650 9998.080 -9967.430 RESID 564 (X): H 8.456 8.456 9999.420 -9990.960 RESID 565 (P): HA 4.380 4.380 4.351 0.029 RESID 565 (P): C 177.300 177.300 178.178 -0.878 RESID 565 (P): CA 64.393 64.393 65.016 -0.623 RESID 565 (P): CB 33.005 33.005 31.833 1.172 RESID 566 (I): N 118.529 118.529 118.287 0.242 RESID 566 (I): HA 4.131 4.131 3.958 0.173 RESID 566 (I): C 176.361 176.361 177.269 -0.908 RESID 566 (I): CA 63.699 63.699 64.674 -0.975 RESID 566 (I): CB 38.797 38.797 38.349 0.448 RESID 566 (I): H 8.528 8.528 7.964 0.564 RESID 567 (X): N 116.646 116.646 9993.240 -9876.590 RESID 567 (X): HA 4.932 4.932 9999.260 -9994.330 RESID 567 (X): C 176.175 176.175 9999.300 -9823.120 RESID 567 (X): CA 58.801 58.801 9997.020 -9938.220 RESID 567 (X): CB 31.243 31.243 9999.910 -9968.670 RESID 567 (X): H 7.770 7.770 9998.510 -9990.740 RESID 568 (K): N 116.867 116.867 120.033 -3.166 RESID 568 (K): HA 4.015 4.015 4.045 -0.030 RESID 568 (K): C 175.290 175.290 175.124 0.166 RESID 568 (K): CA 57.874 57.874 57.459 0.415 RESID 568 (K): CB 28.635 28.635 29.925 -1.290 RESID 568 (K): H 8.038 8.038 8.321 -0.283 RESID 569 (E): N 120.683 120.683 118.111 2.572 RESID 569 (E): HA 4.472 4.472 4.673 -0.201 RESID 569 (E): C 175.851 175.851 175.777 0.074 RESID 569 (E): CA 56.201 56.201 54.676 1.525 RESID 569 (E): CB 31.343 31.343 32.910 -1.567 RESID 569 (E): H 8.380 8.380 7.657 0.723 RESID 570 (T): N 118.082 118.082 119.626 -1.544 RESID 570 (T): HA 4.378 4.378 4.733 -0.355 RESID 570 (T): C 174.070 174.070 174.688 -0.618 RESID 570 (T): CA 63.174 63.174 63.477 -0.303 RESID 570 (T): CB 69.853 69.853 69.187 0.666 RESID 570 (T): H 8.565 8.565 8.643 -0.078 RESID 571 (V): N 132.533 132.533 129.846 2.687 RESID 571 (V): HA 3.871 3.871 4.461 -0.590 RESID 571 (V): C 174.198 174.198 174.818 -0.620 RESID 571 (V): CA 62.070 62.070 61.102 0.968 RESID 571 (V): CB 31.930 31.930 33.201 -1.271 RESID 571 (V): H 8.740 8.740 8.940 -0.200 RESID 572 (T): N 116.229 116.229 122.051 -5.822 RESID 572 (T): HA 5.243 5.243 5.145 0.098 RESID 572 (T): C 175.803 175.803 175.307 0.496 RESID 572 (T): CA 60.095 60.095 60.231 -0.136 RESID 572 (T): CB 70.889 70.889 70.721 0.168 RESID 572 (T): H 8.089 8.089 8.114 -0.025 RESID 573 (G): N 110.544 110.544 110.680 -0.136 RESID 573 (G): C 172.769 172.769 173.787 -1.018 RESID 573 (G): CA 46.434 46.434 44.611 1.823 RESID 573 (G): H 8.871 8.871 8.280 0.591 RESID 574 (V): N 120.833 120.833 119.083 1.750 RESID 574 (V): HA 4.827 4.827 4.546 0.281 RESID 574 (V): C 173.472 173.472 173.908 -0.436 RESID 574 (V): CA 60.001 60.001 59.638 0.363 RESID 574 (V): CB 35.639 35.639 35.576 0.063 RESID 574 (V): H 9.473 9.473 8.884 0.589 RESID 575 (Y): N 126.796 126.796 125.977 0.819 RESID 575 (Y): HA 3.561 3.561 5.031 -1.470 RESID 575 (Y): C 174.622 174.622 175.227 -0.605 RESID 575 (Y): CA 58.232 58.232 57.885 0.347 RESID 575 (Y): CB 37.264 37.264 39.330 -2.066 RESID 575 (Y): H 8.410 8.410 8.864 -0.454 RESID 576 (D): N 130.548 130.548 127.751 2.797 RESID 576 (D): HA 4.430 4.430 4.500 -0.070 RESID 576 (D): C 174.399 174.399 175.679 -1.280 RESID 576 (D): CA 52.509 52.509 53.131 -0.622 RESID 576 (D): CB 42.012 42.012 42.176 -0.164 RESID 576 (D): H 8.228 8.228 8.472 -0.244 RESID 577 (E): N 125.178 125.178 124.401 0.777 RESID 577 (E): HA 3.579 3.579 3.872 -0.293 RESID 577 (E): C 178.103 178.103 177.342 0.761 RESID 577 (E): CA 58.707 58.707 57.299 1.408 RESID 577 (E): CB 29.510 29.510 29.017 0.493 RESID 577 (E): H 8.480 8.480 8.683 -0.203 RESID 578 (E): N 117.933 117.933 119.527 -1.594 RESID 578 (E): HA 3.969 3.969 4.261 -0.292 RESID 578 (E): C 177.632 177.632 177.840 -0.208 RESID 578 (E): CA 59.039 59.039 57.981 1.058 RESID 578 (E): CB 29.386 29.386 29.872 -0.486 RESID 578 (E): H 8.126 8.126 8.047 0.079 RESID 579 (S): N 111.483 111.483 112.866 -1.383 RESID 579 (S): HA 4.343 4.343 4.525 -0.182 RESID 579 (S): C 176.070 176.070 174.765 1.305 RESID 579 (S): CA 58.557 58.557 58.223 0.334 RESID 579 (S): CB 64.809 64.809 64.271 0.538 RESID 579 (S): H 7.510 7.510 8.399 -0.889 RESID 580 (G): N 113.307 113.307 107.925 5.382 RESID 580 (G): C 173.600 173.600 173.771 -0.171 RESID 580 (G): CA 46.106 46.106 45.037 1.069 RESID 580 (G): H 8.196 8.196 7.823 0.373 RESID 581 (E): N 116.623 116.623 118.272 -1.649 RESID 581 (E): HA 4.705 4.705 4.742 -0.037 RESID 581 (E): C 174.750 174.750 174.798 -0.048 RESID 581 (E): CA 53.869 53.869 53.954 -0.085 RESID 581 (E): CB 32.610 32.610 32.650 -0.040 RESID 581 (E): H 6.994 6.994 7.937 -0.943 RESID 582 (W): N 122.364 122.364 118.088 4.276 RESID 582 (W): HA 4.801 4.801 5.100 -0.299 RESID 582 (W): C 176.750 176.750 176.234 0.516 RESID 582 (W): CA 57.033 57.033 56.058 0.975 RESID 582 (W): CB 28.857 28.857 30.771 -1.914 RESID 582 (W): H 8.841 8.841 8.498 0.343 RESID 583 (V): N 115.147 115.147 119.184 -4.037 RESID 583 (V): HA 5.116 5.116 5.020 0.096 RESID 583 (V): C 175.063 175.063 174.234 0.829 RESID 583 (V): CA 59.398 59.398 59.866 -0.468 RESID 583 (V): CB 36.769 36.769 36.852 -0.083 RESID 583 (V): H 9.440 9.440 9.356 0.084 RESID 584 (W): N 123.710 123.710 126.019 -2.309 RESID 584 (W): HA 5.250 5.250 5.137 0.113 RESID 584 (W): C 176.436 176.436 174.957 1.479 RESID 584 (W): CA 54.401 54.401 55.068 -0.667 RESID 584 (W): CB 28.443 28.443 29.893 -1.450 RESID 584 (W): H 9.295 9.295 8.905 0.390 RESID 585 (K): N 122.031 122.031 124.567 -2.536 RESID 585 (K): HA 4.563 4.563 4.620 -0.057 RESID 585 (K): C 178.886 178.886 177.612 1.274 RESID 585 (K): CA 56.313 56.313 56.343 -0.030 RESID 585 (K): CB 33.433 33.433 34.429 -0.996 RESID 585 (K): H 8.689 8.689 8.708 -0.019 RESID 586 (N): N 123.634 123.634 119.288 4.346 RESID 586 (N): HA 4.903 4.903 4.444 0.459 RESID 586 (N): C 176.043 176.043 174.001 2.042 RESID 586 (N): CA 54.702 54.702 54.779 -0.077 RESID 586 (N): CB 37.052 37.052 36.747 0.305 RESID 586 (N): H 8.830 8.830 9.031 -0.201 RESID 587 (T): N 114.536 114.536 114.847 -0.311 RESID 587 (T): HA 5.482 5.482 5.192 0.290 RESID 587 (T): C 171.882 171.882 173.297 -1.415 RESID 587 (T): CA 63.252 63.252 61.905 1.347 RESID 587 (T): CB 73.106 73.106 72.292 0.814 RESID 587 (T): H 8.179 8.179 8.003 0.176 RESID 588 (I): N 120.751 120.751 121.043 -0.292 RESID 588 (I): HA 4.431 4.431 4.439 -0.008 RESID 588 (I): C 171.550 171.550 172.802 -1.252 RESID 588 (I): CA 58.960 58.960 59.197 -0.237 RESID 588 (I): CB 43.352 43.352 41.556 1.796 RESID 588 (I): H 8.984 8.984 9.058 -0.074 RESID 589 (E): N 125.535 125.535 128.130 -2.595 RESID 589 (E): HA 4.811 4.811 4.851 -0.040 RESID 589 (E): C 175.587 175.587 174.627 0.960 RESID 589 (E): CA 54.161 54.161 54.257 -0.096 RESID 589 (E): CB 31.623 31.623 31.716 -0.093 RESID 589 (E): H 8.337 8.337 8.211 0.126 RESID 590 (V): N 126.684 126.684 126.171 0.513 RESID 590 (V): HA 3.987 3.987 4.337 -0.350 RESID 590 (V): C 176.078 176.078 175.800 0.278 RESID 590 (V): CA 61.574 61.574 60.960 0.614 RESID 590 (V): CB 33.828 33.828 33.776 0.052 RESID 590 (V): H 9.013 9.013 9.047 -0.034 RESID 591 (N): N 127.075 127.075 125.984 1.091 RESID 591 (N): HA 4.303 4.303 4.347 -0.044 RESID 591 (N): C 175.223 175.223 175.510 -0.287 RESID 591 (N): CA 54.048 54.048 55.337 -1.289 RESID 591 (N): CB 37.769 37.769 38.333 -0.564 RESID 591 (N): H 9.347 9.347 9.298 0.049 RESID 592 (G): N 104.628 104.628 106.617 -1.989 RESID 592 (G): C 172.842 172.842 173.256 -0.414 RESID 592 (G): CA 45.281 45.281 44.828 0.453 RESID 592 (G): H 8.990 8.990 8.105 0.885 RESID 593 (K): N 120.387 120.387 121.066 -0.679 RESID 593 (K): HA 4.187 4.187 4.541 -0.354 RESID 593 (K): C 173.344 173.344 174.801 -1.457 RESID 593 (K): CA 54.139 54.139 54.859 -0.720 RESID 593 (K): CB 34.946 34.946 35.694 -0.748 RESID 593 (K): H 7.485 7.485 8.002 -0.517 RESID 594 (Y): N 119.730 119.730 119.626 0.104 RESID 594 (Y): HA 4.831 4.831 4.900 -0.069 RESID 594 (Y): C 173.851 173.851 175.790 -1.939 RESID 594 (Y): CA 56.928 56.928 57.537 -0.609 RESID 594 (Y): CB 37.574 37.574 40.766 -3.192 RESID 594 (Y): H 7.092 7.092 8.120 -1.028 RESID 595 (F): N 116.435 116.435 117.431 -0.996 RESID 595 (F): HA 5.038 5.038 4.717 0.321 RESID 595 (F): C 177.013 177.013 173.999 3.014 RESID 595 (F): CA 55.528 55.528 57.353 -1.825 RESID 595 (F): CB 45.398 45.398 44.131 1.267 RESID 595 (F): H 8.459 8.459 8.955 -0.496 RESID 596 (X): N 118.187 118.187 10001.400 -9883.210 RESID 596 (X): HA 6.064 6.064 9999.560 -9993.500 RESID 596 (X): CA 58.668 58.668 9999.040 -9940.370 RESID 596 (X): CB 32.486 32.486 10000.600 -9968.110 RESID 596 (X): H 9.113 9.113 9999.320 -9990.210 RESID 597 (S): N 118.403 118.403 121.582 -3.179 RESID 597 (S): HA 4.798 4.798 4.249 0.549 RESID 597 (S): C 179.336 179.336 176.717 2.619 RESID 597 (S): CA 60.633 60.633 62.115 -1.482 RESID 597 (S): CB 62.965 62.965 63.454 -0.489 RESID 597 (S): H 8.110 8.110 9.082 -0.972 RESID 598 (T): N 111.927 111.927 116.524 -4.597 RESID 598 (T): HA 3.991 3.991 4.255 -0.264 RESID 598 (T): C 178.244 178.244 175.629 2.615 RESID 598 (T): CA 64.766 64.766 64.932 -0.166 RESID 598 (T): CB 67.467 67.467 68.271 -0.804 RESID 598 (T): H 9.120 9.120 8.530 0.590 RESID 599 (X): N 117.596 117.596 9999.460 -9881.860 RESID 599 (X): HA 4.055 4.055 9999.030 -9994.980 RESID 599 (X): C 177.266 177.266 10000.900 -9823.630 RESID 599 (X): CA 63.602 63.602 10002.200 -9938.600 RESID 599 (X): CB 30.014 30.014 9997.860 -9967.850 RESID 599 (X): H 6.935 6.935 9998.790 -9991.860 RESID 600 (Y): N 119.532 119.532 121.234 -1.702 RESID 600 (Y): HA 3.597 3.597 4.092 -0.495 RESID 600 (Y): C 177.533 177.533 177.779 -0.246 RESID 600 (Y): CA 62.134 62.134 61.340 0.794 RESID 600 (Y): CB 39.421 39.421 38.212 1.209 RESID 600 (Y): H 8.396 8.396 8.867 -0.471 RESID 601 (X): N 117.457 117.457 9998.340 -9880.880 RESID 601 (X): HA 4.126 4.126 9998.620 -9994.490 RESID 601 (X): CA 60.119 60.119 10001.800 -9941.680 RESID 601 (X): CB 29.903 29.903 9999.050 -9969.150 RESID 601 (X): H 8.417 8.417 9999.230 -9990.810 RESID 602 (E): N 118.228 118.228 117.369 0.859 RESID 602 (E): HA 4.081 4.081 4.136 -0.055 RESID 602 (E): C 177.912 177.912 177.269 0.643 RESID 602 (E): CA 58.160 58.160 57.837 0.323 RESID 602 (E): CB 29.733 29.733 30.382 -0.649 RESID 602 (E): H 8.094 8.094 7.773 0.321 RESID 603 (T): N 111.252 111.252 113.312 -2.060 RESID 603 (T): HA 4.265 4.265 4.337 -0.072 RESID 603 (T): C 175.279 175.279 173.735 1.544 RESID 603 (T): CA 63.116 63.116 61.481 1.635 RESID 603 (T): CB 69.801 69.801 69.411 0.390 RESID 603 (T): H 7.578 7.578 7.407 0.171 RESID 604 (S): N 117.291 117.291 117.148 0.143 RESID 604 (S): HA 4.221 4.221 3.134 1.087 RESID 604 (S): C 174.838 174.838 173.789 1.049 RESID 604 (S): CA 59.105 59.105 58.840 0.265 RESID 604 (S): CB 63.387 63.387 63.332 0.055 RESID 604 (S): H 7.849 7.849 7.683 0.166 RESID 605 (Q): N 120.747 120.747 128.393 -7.646 RESID 605 (Q): C 175.801 175.801 173.777 2.024 RESID 605 (Q): CA 56.080 56.080 55.501 0.579 RESID 605 (Q): CB 28.926 28.926 30.099 -1.173 RESID 605 (Q): H 7.971 7.971 8.052 -0.081 N HA C CA CB H RESID 536 (E): 1.648 -0.173 0.798 0.289 -0.123 0.041 RESID 537 (F): -0.406 0.219 1.412 -1.171 0.129 0.611 RESID 538 (S): -3.690 0.235 1.645 0.855 -0.651 0.654 RESID 539 (D): 0.075 -0.112 1.131 -0.325 -0.210 0.066 RESID 540 (R): -3.330 -0.184 1.171 1.490 -1.754 0.125 RESID 541 (S): 0.604 -0.221 -0.876 2.282 -0.811 -0.087 RESID 542 (N): -0.379 0.166 -0.606 -1.092 0.638 -0.423 RESID 543 (E): 0.824 -0.100 -1.016 -0.329 0.621 -0.505 RESID 544 (L): 2.666 -0.175 1.217 0.991 -0.118 0.751 RESID 545 (E): 1.327 -0.282 -0.823 0.675 -1.962 0.423 RESID 546 (I): -1.172 -0.117 0.919 -0.197 0.884 0.071 RESID 547 (R): 1.619 0.184 -1.331 -0.710 0.550 0.050 RESID 548 (G): -0.799 ----- 0.287 0.644 ----- 0.106 RESID 549 (K): 1.158 0.034 -0.502 1.301 -0.245 -0.128 RESID 550 (Y): -1.446 -0.031 0.759 1.163 0.295 -0.145 RESID 551 (V): -1.431 0.158 0.299 -1.345 1.465 0.200 RESID 552 (V): -0.751 -0.036 -0.089 0.680 -0.484 0.305 RESID 553 (V): 0.948 -1.971 ----- 3.046 -2.397 -0.091 RESID 554 (P): ----- -0.282 0.849 0.142 -0.040 ----- RESID 555 (E): 1.030 -0.153 -1.988 -1.273 -0.042 0.022 RESID 556 (T): -4.998 -0.043 -0.805 -2.608 0.549 -0.972 RESID 557 (S): 0.468 0.204 -0.298 -2.167 -0.757 -0.348 RESID 558 (Q): 9.296 0.178 0.144 -1.054 1.940 0.875 RESID 559 (D): -1.512 -0.241 -0.695 -0.589 -1.136 0.061 RESID 560 (M): -2.463 0.184 0.878 0.671 0.786 0.412 RESID 561 (A): 2.213 0.174 0.767 -0.483 1.046 0.016 RESID 562 (F): -4.834 -0.096 -2.272 -0.464 -2.272 -0.178 RESID 563 (K): -5.463 -0.165 0.499 -1.324 1.086 0.837 RESID 564 (X): -9875.460 -9994.370 -9822.440 -9938.650 -9967.430 -9990.960 RESID 565 (P): ----- 0.029 -0.878 -0.623 1.172 ----- RESID 566 (I): 0.242 0.173 -0.908 -0.975 0.448 0.564 RESID 567 (X): -9876.590 -9994.330 -9823.120 -9938.220 -9968.670 -9990.740 RESID 568 (K): -3.166 -0.030 0.166 0.415 -1.290 -0.283 RESID 569 (E): 2.572 -0.201 0.074 1.525 -1.567 0.723 RESID 570 (T): -1.544 -0.355 -0.618 -0.303 0.666 -0.078 RESID 571 (V): 2.687 -0.590 -0.620 0.968 -1.271 -0.200 RESID 572 (T): -5.822 0.098 0.496 -0.136 0.168 -0.025 RESID 573 (G): -0.136 ----- -1.018 1.823 ----- 0.591 RESID 574 (V): 1.750 0.281 -0.436 0.363 0.063 0.589 RESID 575 (Y): 0.819 -1.470 -0.605 0.347 -2.066 -0.454 RESID 576 (D): 2.797 -0.070 -1.280 -0.622 -0.164 -0.244 RESID 577 (E): 0.777 -0.293 0.761 1.408 0.493 -0.203 RESID 578 (E): -1.594 -0.292 -0.208 1.058 -0.486 0.079 RESID 579 (S): -1.383 -0.182 1.305 0.334 0.538 -0.889 RESID 580 (G): 5.382 ----- -0.171 1.069 ----- 0.373 RESID 581 (E): -1.649 -0.037 -0.048 -0.085 -0.040 -0.943 RESID 582 (W): 4.276 -0.299 0.516 0.975 -1.914 0.343 RESID 583 (V): -4.037 0.096 0.829 -0.468 -0.083 0.084 RESID 584 (W): -2.309 0.113 1.479 -0.667 -1.450 0.390 RESID 585 (K): -2.536 -0.057 1.274 -0.030 -0.996 -0.019 RESID 586 (N): 4.346 0.459 2.042 -0.077 0.305 -0.201 RESID 587 (T): -0.311 0.290 -1.415 1.347 0.814 0.176 RESID 588 (I): -0.292 -0.008 -1.252 -0.237 1.796 -0.074 RESID 589 (E): -2.595 -0.040 0.960 -0.096 -0.093 0.126 RESID 590 (V): 0.513 -0.350 0.278 0.614 0.052 -0.034 RESID 591 (N): 1.091 -0.044 -0.287 -1.289 -0.564 0.049 RESID 592 (G): -1.989 ----- -0.414 0.453 ----- 0.885 RESID 593 (K): -0.679 -0.354 -1.457 -0.720 -0.748 -0.517 RESID 594 (Y): 0.104 -0.069 -1.939 -0.609 -3.192 -1.028 RESID 595 (F): -0.996 0.321 3.014 -1.825 1.267 -0.496 RESID 596 (X): -9883.210 -9993.500 ----- -9940.370 -9968.110 -9990.210 RESID 597 (S): -3.179 0.549 2.619 -1.482 -0.489 -0.972 RESID 598 (T): -4.597 -0.264 2.615 -0.166 -0.804 0.590 RESID 599 (X): -9881.860 -9994.980 -9823.630 -9938.600 -9967.850 -9991.860 RESID 600 (Y): -1.702 -0.495 -0.246 0.794 1.209 -0.471 RESID 601 (X): -9880.880 -9994.490 ----- -9941.680 -9969.150 -9990.810 RESID 602 (E): 0.859 -0.055 0.643 0.323 -0.649 0.321 RESID 603 (T): -2.060 -0.072 1.544 1.635 0.390 0.171 RESID 604 (S): 0.143 1.087 1.049 0.265 0.055 0.166 RESID 605 (Q): -7.646 ----- 2.024 0.579 -1.173 -0.081 DATA CS_STAT_INFO N RMS: 2678.985 ppm Count: 68 Average Difference: 726.892 +/- 2597.657 ppm DATA CS_STAT_INFO HA RMS: 2597.903 ppm Count: 74 Average Difference: 675.363 +/- 2525.706 ppm DATA CS_STAT_INFO C RMS: 2063.257 ppm Count: 68 Average Difference: 433.200 +/- 2032.266 ppm DATA CS_STAT_INFO CA RMS: 2637.670 ppm Count: 71 Average Difference: 699.886 +/- 2561.222 ppm DATA CS_STAT_INFO CB RMS: 2723.116 ppm Count: 67 Average Difference: 744.115 +/- 2639.246 ppm DATA CS_STAT_INFO HN RMS: 2709.167 ppm Count: 68 Average Difference: 734.600 +/- 2627.060 ppm ############################################################################ For conformer 6: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.556 -0.091 RESID 535 (S): C 174.718 174.718 175.054 -0.336 RESID 535 (S): CA 58.323 58.323 58.180 0.143 RESID 535 (S): CB 63.845 63.845 64.004 -0.159 RESID 536 (E): N 122.899 122.899 122.762 0.137 RESID 536 (E): HA 4.201 4.201 4.253 -0.052 RESID 536 (E): C 176.241 176.241 175.381 0.860 RESID 536 (E): CA 57.077 57.077 56.729 0.348 RESID 536 (E): CB 29.832 29.832 30.055 -0.223 RESID 536 (E): H 8.638 8.638 8.385 0.253 RESID 537 (F): N 120.390 120.390 121.752 -1.362 RESID 537 (F): HA 4.641 4.641 4.715 -0.074 RESID 537 (F): C 176.005 176.005 175.409 0.596 RESID 537 (F): CA 57.804 57.804 58.376 -0.572 RESID 537 (F): CB 39.450 39.450 39.772 -0.322 RESID 537 (F): H 8.266 8.266 8.411 -0.145 RESID 538 (S): N 117.148 117.148 118.991 -1.843 RESID 538 (S): HA 4.399 4.399 4.378 0.021 RESID 538 (S): C 174.167 174.167 172.427 1.740 RESID 538 (S): CA 58.437 58.437 56.577 1.860 RESID 538 (S): CB 63.956 63.956 64.152 -0.196 RESID 538 (S): H 8.194 8.194 7.420 0.774 RESID 539 (D): N 122.404 122.404 122.066 0.338 RESID 539 (D): HA 4.586 4.586 4.518 0.068 RESID 539 (D): C 176.496 176.496 175.811 0.685 RESID 539 (D): CA 54.471 54.471 54.228 0.243 RESID 539 (D): CB 41.021 41.021 41.361 -0.340 RESID 539 (D): H 8.333 8.333 8.171 0.162 RESID 540 (R): N 121.337 121.337 122.200 -0.863 RESID 540 (R): HA 4.363 4.363 4.132 0.231 RESID 540 (R): C 176.889 176.889 177.662 -0.773 RESID 540 (R): CA 56.406 56.406 56.468 -0.062 RESID 540 (R): CB 30.365 30.365 30.696 -0.331 RESID 540 (R): H 8.293 8.293 8.338 -0.045 RESID 541 (S): N 116.606 116.606 122.374 -5.768 RESID 541 (S): HA 4.319 4.319 4.417 -0.098 RESID 541 (S): C 175.060 175.060 174.752 0.308 RESID 541 (S): CA 59.655 59.655 58.913 0.742 RESID 541 (S): CB 63.417 63.417 62.279 1.138 RESID 541 (S): H 8.369 8.369 8.785 -0.416 RESID 542 (N): N 120.759 120.759 121.145 -0.386 RESID 542 (N): HA 4.700 4.700 4.491 0.209 RESID 542 (N): C 175.903 175.903 176.146 -0.243 RESID 542 (N): CA 53.788 53.788 54.506 -0.718 RESID 542 (N): CB 38.728 38.728 37.935 0.793 RESID 542 (N): H 8.451 8.451 7.974 0.477 RESID 543 (E): N 120.886 120.886 121.925 -1.039 RESID 543 (E): HA 3.991 3.991 3.999 -0.008 RESID 543 (E): C 177.658 177.658 178.515 -0.857 RESID 543 (E): CA 58.789 58.789 59.250 -0.461 RESID 543 (E): CB 29.754 29.754 29.457 0.297 RESID 543 (E): H 8.257 8.257 8.041 0.216 RESID 544 (L): N 119.978 119.978 117.210 2.768 RESID 544 (L): HA 4.087 4.087 4.164 -0.077 RESID 544 (L): C 179.340 179.340 178.270 1.070 RESID 544 (L): CA 57.198 57.198 57.008 0.190 RESID 544 (L): CB 41.611 41.611 41.193 0.418 RESID 544 (L): H 8.104 8.104 7.837 0.267 RESID 545 (E): N 120.432 120.432 119.225 1.207 RESID 545 (E): HA 4.060 4.060 4.236 -0.176 RESID 545 (E): C 178.371 178.371 179.706 -1.335 RESID 545 (E): CA 58.243 58.243 58.020 0.223 RESID 545 (E): CB 29.565 29.565 31.099 -1.534 RESID 545 (E): H 7.995 7.995 7.615 0.380 RESID 546 (I): N 119.751 119.751 120.702 -0.951 RESID 546 (I): HA 3.624 3.624 3.748 -0.124 RESID 546 (I): C 178.857 178.857 177.973 0.884 RESID 546 (I): CA 63.839 63.839 64.165 -0.326 RESID 546 (I): CB 37.654 37.654 36.827 0.827 RESID 546 (I): H 7.828 7.828 8.446 -0.618 RESID 547 (R): N 120.304 120.304 118.307 1.997 RESID 547 (R): HA 4.357 4.357 4.364 -0.007 RESID 547 (R): C 176.842 176.842 178.231 -1.389 RESID 547 (R): CA 57.875 57.875 58.716 -0.841 RESID 547 (R): CB 30.460 30.460 30.056 0.404 RESID 547 (R): H 8.313 8.313 7.646 0.667 RESID 548 (G): N 104.777 104.777 104.853 -0.076 RESID 548 (G): C 175.105 175.105 174.843 0.262 RESID 548 (G): CA 45.460 45.460 44.650 0.810 RESID 548 (G): H 7.823 7.823 7.512 0.311 RESID 549 (K): N 122.134 122.134 121.842 0.292 RESID 549 (K): HA 4.377 4.377 4.257 0.120 RESID 549 (K): C 175.156 175.156 175.425 -0.269 RESID 549 (K): CA 57.373 57.373 57.511 -0.138 RESID 549 (K): CB 32.147 32.147 33.007 -0.860 RESID 549 (K): H 7.257 7.257 7.435 -0.178 RESID 550 (Y): N 117.482 117.482 120.301 -2.819 RESID 550 (Y): HA 5.758 5.758 5.838 -0.080 RESID 550 (Y): C 174.650 174.650 173.909 0.741 RESID 550 (Y): CA 56.030 56.030 55.034 0.996 RESID 550 (Y): CB 42.227 42.227 41.887 0.340 RESID 550 (Y): H 8.108 8.108 8.257 -0.149 RESID 551 (V): N 117.964 117.964 114.599 3.365 RESID 551 (V): HA 4.459 4.459 4.306 0.153 RESID 551 (V): C 174.974 174.974 174.397 0.577 RESID 551 (V): CA 60.038 60.038 61.196 -1.158 RESID 551 (V): CB 36.793 36.793 35.401 1.392 RESID 551 (V): H 8.549 8.549 8.234 0.315 RESID 552 (V): N 126.679 126.679 125.555 1.124 RESID 552 (V): HA 4.159 4.159 4.118 0.041 RESID 552 (V): C 175.545 175.545 175.046 0.499 RESID 552 (V): CA 63.152 63.152 62.532 0.620 RESID 552 (V): CB 31.958 31.958 32.272 -0.314 RESID 552 (V): H 8.642 8.642 8.265 0.377 RESID 553 (V): N 129.744 129.744 129.612 0.132 RESID 553 (V): HA 2.459 2.459 4.123 -1.664 RESID 553 (V): CA 61.168 61.168 57.985 3.183 RESID 553 (V): CB 31.384 31.384 33.357 -1.973 RESID 553 (V): H 8.341 8.341 8.091 0.251 RESID 554 (P): HA 4.388 4.388 4.485 -0.097 RESID 554 (P): C 178.374 178.374 177.445 0.929 RESID 554 (P): CA 62.576 62.576 62.583 -0.007 RESID 554 (P): CB 32.755 32.755 32.425 0.330 RESID 555 (E): N 122.440 122.440 122.980 -0.540 RESID 555 (E): HA 4.054 4.054 4.152 -0.098 RESID 555 (E): C 176.757 176.757 177.546 -0.789 RESID 555 (E): CA 58.501 58.501 59.475 -0.974 RESID 555 (E): CB 29.413 29.413 29.279 0.134 RESID 555 (E): H 8.904 8.904 8.740 0.164 RESID 556 (T): N 104.703 104.703 113.359 -8.656 RESID 556 (T): HA 4.152 4.152 4.094 0.058 RESID 556 (T): C 175.161 175.161 176.024 -0.863 RESID 556 (T): CA 61.379 61.379 64.700 -3.321 RESID 556 (T): CB 68.976 68.976 68.460 0.516 RESID 556 (T): H 7.160 7.160 8.025 -0.865 RESID 557 (S): N 116.705 116.705 117.795 -1.090 RESID 557 (S): HA 4.529 4.529 4.435 0.094 RESID 557 (S): C 175.325 175.325 175.047 0.278 RESID 557 (S): CA 58.036 58.036 57.384 0.652 RESID 557 (S): CB 63.214 63.214 62.437 0.777 RESID 557 (S): H 7.405 7.405 7.686 -0.281 RESID 558 (Q): N 127.356 127.356 126.501 0.855 RESID 558 (Q): HA 4.169 4.169 4.042 0.127 RESID 558 (Q): C 176.491 176.491 176.176 0.315 RESID 558 (Q): CA 57.594 57.594 58.498 -0.904 RESID 558 (Q): CB 28.773 28.773 28.808 -0.035 RESID 558 (Q): H 8.915 8.915 7.909 1.006 RESID 559 (D): N 116.840 116.840 117.741 -0.901 RESID 559 (D): HA 4.485 4.485 4.542 -0.057 RESID 559 (D): C 175.554 175.554 175.999 -0.445 RESID 559 (D): CA 53.203 53.203 54.120 -0.917 RESID 559 (D): CB 40.526 40.526 40.358 0.168 RESID 559 (D): H 8.275 8.275 8.387 -0.112 RESID 560 (M): N 112.866 112.866 115.542 -2.676 RESID 560 (M): HA 3.899 3.899 3.724 0.175 RESID 560 (M): C 175.044 175.044 174.363 0.681 RESID 560 (M): CA 56.400 56.400 56.107 0.293 RESID 560 (M): CB 30.933 30.933 29.929 1.004 RESID 560 (M): H 7.935 7.935 7.639 0.296 RESID 561 (A): N 122.207 122.207 119.481 2.726 RESID 561 (A): HA 5.911 5.911 5.770 0.141 RESID 561 (A): C 176.577 176.577 175.463 1.114 RESID 561 (A): CA 50.977 50.977 51.436 -0.459 RESID 561 (A): CB 23.287 23.287 22.707 0.580 RESID 561 (A): H 7.910 7.910 7.651 0.259 RESID 562 (F): N 117.027 117.027 120.488 -3.461 RESID 562 (F): HA 4.636 4.636 4.657 -0.021 RESID 562 (F): C 170.988 170.988 173.244 -2.256 RESID 562 (F): CA 56.230 56.230 56.828 -0.598 RESID 562 (F): CB 41.046 41.046 43.419 -2.373 RESID 562 (F): H 8.075 8.075 8.314 -0.239 RESID 563 (K): N 120.420 120.420 125.745 -5.325 RESID 563 (K): HA 4.500 4.500 4.735 -0.235 RESID 563 (K): C 176.093 176.093 175.670 0.423 RESID 563 (K): CA 53.802 53.802 55.328 -1.526 RESID 563 (K): CB 33.679 33.679 32.852 0.827 RESID 563 (K): H 8.392 8.392 7.655 0.737 RESID 564 (X): N 132.535 132.535 10007.600 -9875.060 RESID 564 (X): HA 4.639 4.639 9999.220 -9994.580 RESID 564 (X): C 175.820 175.820 9997.820 -9822.000 RESID 564 (X): CA 57.545 57.545 9995.700 -9938.160 RESID 564 (X): CB 30.650 30.650 9998.750 -9968.100 RESID 564 (X): H 8.456 8.456 9999.450 -9990.990 RESID 565 (P): HA 4.380 4.380 4.375 0.005 RESID 565 (P): C 177.300 177.300 178.188 -0.888 RESID 565 (P): CA 64.393 64.393 65.072 -0.679 RESID 565 (P): CB 33.005 33.005 31.992 1.013 RESID 566 (I): N 118.529 118.529 119.121 -0.592 RESID 566 (I): HA 4.131 4.131 3.964 0.167 RESID 566 (I): C 176.361 176.361 177.752 -1.391 RESID 566 (I): CA 63.699 63.699 65.008 -1.309 RESID 566 (I): CB 38.797 38.797 38.304 0.493 RESID 566 (I): H 8.528 8.528 7.892 0.636 RESID 567 (X): N 116.646 116.646 9994.070 -9877.420 RESID 567 (X): HA 4.932 4.932 9999.260 -9994.330 RESID 567 (X): C 176.175 176.175 9998.830 -9822.660 RESID 567 (X): CA 58.801 58.801 9997.660 -9938.860 RESID 567 (X): CB 31.243 31.243 9998.360 -9967.120 RESID 567 (X): H 7.770 7.770 9998.660 -9990.890 RESID 568 (K): N 116.867 116.867 118.478 -1.611 RESID 568 (K): HA 4.015 4.015 4.014 0.001 RESID 568 (K): C 175.290 175.290 175.646 -0.356 RESID 568 (K): CA 57.874 57.874 57.374 0.500 RESID 568 (K): CB 28.635 28.635 29.548 -0.913 RESID 568 (K): H 8.038 8.038 8.194 -0.156 RESID 569 (E): N 120.683 120.683 118.316 2.367 RESID 569 (E): HA 4.472 4.472 4.716 -0.244 RESID 569 (E): C 175.851 175.851 175.764 0.087 RESID 569 (E): CA 56.201 56.201 54.658 1.543 RESID 569 (E): CB 31.343 31.343 32.274 -0.931 RESID 569 (E): H 8.380 8.380 7.723 0.657 RESID 570 (T): N 118.082 118.082 116.773 1.309 RESID 570 (T): HA 4.378 4.378 4.950 -0.572 RESID 570 (T): C 174.070 174.070 174.211 -0.141 RESID 570 (T): CA 63.174 63.174 61.904 1.270 RESID 570 (T): CB 69.853 69.853 69.518 0.335 RESID 570 (T): H 8.565 8.565 8.502 0.063 RESID 571 (V): N 132.533 132.533 127.458 5.075 RESID 571 (V): HA 3.871 3.871 4.397 -0.526 RESID 571 (V): C 174.198 174.198 174.769 -0.571 RESID 571 (V): CA 62.070 62.070 61.675 0.395 RESID 571 (V): CB 31.930 31.930 33.860 -1.930 RESID 571 (V): H 8.740 8.740 8.767 -0.027 RESID 572 (T): N 116.229 116.229 118.959 -2.730 RESID 572 (T): HA 5.243 5.243 5.325 -0.083 RESID 572 (T): C 175.803 175.803 174.589 1.214 RESID 572 (T): CA 60.095 60.095 60.319 -0.224 RESID 572 (T): CB 70.889 70.889 72.280 -1.391 RESID 572 (T): H 8.089 8.089 8.027 0.062 RESID 573 (G): N 110.544 110.544 110.167 0.377 RESID 573 (G): C 172.769 172.769 173.656 -0.887 RESID 573 (G): CA 46.434 46.434 44.903 1.531 RESID 573 (G): H 8.871 8.871 8.279 0.592 RESID 574 (V): N 120.833 120.833 119.654 1.179 RESID 574 (V): HA 4.827 4.827 4.546 0.281 RESID 574 (V): C 173.472 173.472 174.232 -0.760 RESID 574 (V): CA 60.001 60.001 59.601 0.400 RESID 574 (V): CB 35.639 35.639 35.413 0.226 RESID 574 (V): H 9.473 9.473 8.696 0.777 RESID 575 (Y): N 126.796 126.796 124.902 1.894 RESID 575 (Y): HA 3.561 3.561 5.020 -1.459 RESID 575 (Y): C 174.622 174.622 175.310 -0.688 RESID 575 (Y): CA 58.232 58.232 58.102 0.130 RESID 575 (Y): CB 37.264 37.264 38.871 -1.607 RESID 575 (Y): H 8.410 8.410 8.803 -0.393 RESID 576 (D): N 130.548 130.548 127.676 2.872 RESID 576 (D): HA 4.430 4.430 4.724 -0.294 RESID 576 (D): C 174.399 174.399 176.306 -1.907 RESID 576 (D): CA 52.509 52.509 53.943 -1.434 RESID 576 (D): CB 42.012 42.012 41.859 0.153 RESID 576 (D): H 8.228 8.228 8.358 -0.130 RESID 577 (E): N 125.178 125.178 125.710 -0.532 RESID 577 (E): HA 3.579 3.579 4.483 -0.904 RESID 577 (E): C 178.103 178.103 177.564 0.539 RESID 577 (E): CA 58.707 58.707 58.194 0.513 RESID 577 (E): CB 29.510 29.510 30.234 -0.724 RESID 577 (E): H 8.480 8.480 8.919 -0.439 RESID 578 (E): N 117.933 117.933 119.994 -2.061 RESID 578 (E): HA 3.969 3.969 4.293 -0.324 RESID 578 (E): C 177.632 177.632 177.902 -0.270 RESID 578 (E): CA 59.039 59.039 58.433 0.606 RESID 578 (E): CB 29.386 29.386 29.876 -0.490 RESID 578 (E): H 8.126 8.126 8.286 -0.160 RESID 579 (S): N 111.483 111.483 113.152 -1.669 RESID 579 (S): HA 4.343 4.343 4.577 -0.234 RESID 579 (S): C 176.070 176.070 174.350 1.720 RESID 579 (S): CA 58.557 58.557 58.382 0.175 RESID 579 (S): CB 64.809 64.809 64.434 0.374 RESID 579 (S): H 7.510 7.510 8.530 -1.020 RESID 580 (G): N 113.307 113.307 108.903 4.404 RESID 580 (G): C 173.600 173.600 173.423 0.177 RESID 580 (G): CA 46.106 46.106 45.340 0.766 RESID 580 (G): H 8.196 8.196 8.041 0.155 RESID 581 (E): N 116.623 116.623 118.385 -1.762 RESID 581 (E): HA 4.705 4.705 4.217 0.488 RESID 581 (E): C 174.750 174.750 174.739 0.011 RESID 581 (E): CA 53.869 53.869 53.973 -0.104 RESID 581 (E): CB 32.610 32.610 32.218 0.392 RESID 581 (E): H 6.994 6.994 7.744 -0.750 RESID 582 (W): N 122.364 122.364 117.955 4.409 RESID 582 (W): HA 4.801 4.801 5.008 -0.207 RESID 582 (W): C 176.750 176.750 176.262 0.488 RESID 582 (W): CA 57.033 57.033 55.339 1.694 RESID 582 (W): CB 28.857 28.857 30.854 -1.997 RESID 582 (W): H 8.841 8.841 8.353 0.488 RESID 583 (V): N 115.147 115.147 119.535 -4.388 RESID 583 (V): HA 5.116 5.116 4.690 0.426 RESID 583 (V): C 175.063 175.063 173.881 1.182 RESID 583 (V): CA 59.398 59.398 60.972 -1.574 RESID 583 (V): CB 36.769 36.769 36.840 -0.071 RESID 583 (V): H 9.440 9.440 9.299 0.141 RESID 584 (W): N 123.710 123.710 126.938 -3.228 RESID 584 (W): HA 5.250 5.250 5.146 0.104 RESID 584 (W): C 176.436 176.436 174.838 1.598 RESID 584 (W): CA 54.401 54.401 54.831 -0.430 RESID 584 (W): CB 28.443 28.443 30.125 -1.682 RESID 584 (W): H 9.295 9.295 9.011 0.284 RESID 585 (K): N 122.031 122.031 123.642 -1.611 RESID 585 (K): HA 4.563 4.563 4.638 -0.075 RESID 585 (K): C 178.886 178.886 176.916 1.970 RESID 585 (K): CA 56.313 56.313 55.178 1.135 RESID 585 (K): CB 33.433 33.433 34.428 -0.995 RESID 585 (K): H 8.689 8.689 8.564 0.125 RESID 586 (N): N 123.634 123.634 120.183 3.451 RESID 586 (N): HA 4.903 4.903 4.494 0.409 RESID 586 (N): C 176.043 176.043 173.938 2.105 RESID 586 (N): CA 54.702 54.702 54.324 0.378 RESID 586 (N): CB 37.052 37.052 38.015 -0.963 RESID 586 (N): H 8.830 8.830 8.857 -0.027 RESID 587 (T): N 114.536 114.536 114.941 -0.405 RESID 587 (T): HA 5.482 5.482 5.069 0.413 RESID 587 (T): C 171.882 171.882 173.311 -1.429 RESID 587 (T): CA 63.252 63.252 62.037 1.215 RESID 587 (T): CB 73.106 73.106 72.301 0.805 RESID 587 (T): H 8.179 8.179 7.952 0.227 RESID 588 (I): N 120.751 120.751 122.646 -1.895 RESID 588 (I): HA 4.431 4.431 4.463 -0.032 RESID 588 (I): C 171.550 171.550 172.943 -1.393 RESID 588 (I): CA 58.960 58.960 59.355 -0.395 RESID 588 (I): CB 43.352 43.352 41.743 1.609 RESID 588 (I): H 8.984 8.984 8.856 0.128 RESID 589 (E): N 125.535 125.535 129.103 -3.568 RESID 589 (E): HA 4.811 4.811 4.749 0.062 RESID 589 (E): C 175.587 175.587 174.489 1.098 RESID 589 (E): CA 54.161 54.161 54.312 -0.151 RESID 589 (E): CB 31.623 31.623 31.535 0.088 RESID 589 (E): H 8.337 8.337 8.278 0.059 RESID 590 (V): N 126.684 126.684 125.228 1.456 RESID 590 (V): HA 3.987 3.987 4.290 -0.303 RESID 590 (V): C 176.078 176.078 175.945 0.133 RESID 590 (V): CA 61.574 61.574 60.234 1.340 RESID 590 (V): CB 33.828 33.828 33.941 -0.113 RESID 590 (V): H 9.013 9.013 8.948 0.065 RESID 591 (N): N 127.075 127.075 126.101 0.974 RESID 591 (N): HA 4.303 4.303 4.400 -0.097 RESID 591 (N): C 175.223 175.223 175.444 -0.221 RESID 591 (N): CA 54.048 54.048 53.699 0.349 RESID 591 (N): CB 37.769 37.769 38.607 -0.838 RESID 591 (N): H 9.347 9.347 9.201 0.146 RESID 592 (G): N 104.628 104.628 103.993 0.635 RESID 592 (G): C 172.842 172.842 173.319 -0.477 RESID 592 (G): CA 45.281 45.281 45.179 0.102 RESID 592 (G): H 8.990 8.990 8.283 0.707 RESID 593 (K): N 120.387 120.387 119.799 0.588 RESID 593 (K): HA 4.187 4.187 4.604 -0.416 RESID 593 (K): C 173.344 173.344 174.976 -1.632 RESID 593 (K): CA 54.139 54.139 54.522 -0.383 RESID 593 (K): CB 34.946 34.946 35.483 -0.537 RESID 593 (K): H 7.485 7.485 7.954 -0.469 RESID 594 (Y): N 119.730 119.730 119.999 -0.269 RESID 594 (Y): HA 4.831 4.831 4.736 0.095 RESID 594 (Y): C 173.851 173.851 175.604 -1.753 RESID 594 (Y): CA 56.928 56.928 58.063 -1.135 RESID 594 (Y): CB 37.574 37.574 40.098 -2.524 RESID 594 (Y): H 7.092 7.092 8.229 -1.137 RESID 595 (F): N 116.435 116.435 117.048 -0.613 RESID 595 (F): HA 5.038 5.038 4.722 0.316 RESID 595 (F): C 177.013 177.013 173.987 3.026 RESID 595 (F): CA 55.528 55.528 57.275 -1.747 RESID 595 (F): CB 45.398 45.398 44.128 1.270 RESID 595 (F): H 8.459 8.459 8.646 -0.187 RESID 596 (X): N 118.187 118.187 10000.900 -9882.710 RESID 596 (X): HA 6.064 6.064 9999.580 -9993.520 RESID 596 (X): CA 58.668 58.668 9998.340 -9939.670 RESID 596 (X): CB 32.486 32.486 10000.900 -9968.410 RESID 596 (X): H 9.113 9.113 9999.900 -9990.790 RESID 597 (S): N 118.403 118.403 121.590 -3.187 RESID 597 (S): HA 4.798 4.798 4.211 0.587 RESID 597 (S): C 179.336 179.336 176.622 2.714 RESID 597 (S): CA 60.633 60.633 62.188 -1.555 RESID 597 (S): CB 62.965 62.965 63.364 -0.398 RESID 597 (S): H 8.110 8.110 8.823 -0.713 RESID 598 (T): N 111.927 111.927 115.694 -3.767 RESID 598 (T): HA 3.991 3.991 4.142 -0.151 RESID 598 (T): C 178.244 178.244 176.156 2.088 RESID 598 (T): CA 64.766 64.766 65.500 -0.734 RESID 598 (T): CB 67.467 67.467 68.135 -0.668 RESID 598 (T): H 9.120 9.120 8.543 0.577 RESID 599 (X): N 117.596 117.596 10000.700 -9883.100 RESID 599 (X): HA 4.055 4.055 9998.930 -9994.880 RESID 599 (X): C 177.266 177.266 10000.700 -9823.430 RESID 599 (X): CA 63.602 63.602 10002.900 -9939.300 RESID 599 (X): CB 30.014 30.014 9997.260 -9967.250 RESID 599 (X): H 6.935 6.935 9998.830 -9991.900 RESID 600 (Y): N 119.532 119.532 120.389 -0.857 RESID 600 (Y): HA 3.597 3.597 4.242 -0.645 RESID 600 (Y): C 177.533 177.533 177.093 0.440 RESID 600 (Y): CA 62.134 62.134 61.091 1.043 RESID 600 (Y): CB 39.421 39.421 38.224 1.198 RESID 600 (Y): H 8.396 8.396 8.659 -0.263 RESID 601 (X): N 117.457 117.457 9998.240 -9880.780 RESID 601 (X): HA 4.126 4.126 9998.610 -9994.480 RESID 601 (X): CA 60.119 60.119 10002.600 -9942.480 RESID 601 (X): CB 29.903 29.903 9999.240 -9969.340 RESID 601 (X): H 8.417 8.417 9999.020 -9990.600 RESID 602 (E): N 118.228 118.228 117.369 0.859 RESID 602 (E): HA 4.081 4.081 4.079 0.002 RESID 602 (E): C 177.912 177.912 177.934 -0.022 RESID 602 (E): CA 58.160 58.160 58.485 -0.325 RESID 602 (E): CB 29.733 29.733 30.297 -0.564 RESID 602 (E): H 8.094 8.094 7.789 0.305 RESID 603 (T): N 111.252 111.252 118.516 -7.264 RESID 603 (T): HA 4.265 4.265 4.424 -0.159 RESID 603 (T): C 175.279 175.279 173.635 1.644 RESID 603 (T): CA 63.116 63.116 61.682 1.434 RESID 603 (T): CB 69.801 69.801 67.259 2.542 RESID 603 (T): H 7.578 7.578 8.100 -0.522 RESID 604 (S): N 117.291 117.291 116.965 0.326 RESID 604 (S): HA 4.221 4.221 3.953 0.268 RESID 604 (S): C 174.838 174.838 174.007 0.831 RESID 604 (S): CA 59.105 59.105 57.849 1.256 RESID 604 (S): CB 63.387 63.387 64.120 -0.732 RESID 604 (S): H 7.849 7.849 7.442 0.407 RESID 605 (Q): N 120.747 120.747 120.610 0.137 RESID 605 (Q): C 175.801 175.801 174.983 0.818 RESID 605 (Q): CA 56.080 56.080 55.030 1.050 RESID 605 (Q): CB 28.926 28.926 31.587 -2.660 RESID 605 (Q): H 7.971 7.971 8.161 -0.190 N HA C CA CB H RESID 536 (E): 0.137 -0.052 0.860 0.348 -0.223 0.253 RESID 537 (F): -1.362 -0.074 0.596 -0.572 -0.322 -0.145 RESID 538 (S): -1.843 0.021 1.740 1.860 -0.196 0.774 RESID 539 (D): 0.338 0.068 0.685 0.243 -0.340 0.162 RESID 540 (R): -0.863 0.231 -0.773 -0.062 -0.331 -0.045 RESID 541 (S): -5.768 -0.098 0.308 0.742 1.138 -0.416 RESID 542 (N): -0.386 0.209 -0.243 -0.718 0.793 0.477 RESID 543 (E): -1.039 -0.008 -0.857 -0.461 0.297 0.216 RESID 544 (L): 2.768 -0.077 1.070 0.190 0.418 0.267 RESID 545 (E): 1.207 -0.176 -1.335 0.223 -1.534 0.380 RESID 546 (I): -0.951 -0.124 0.884 -0.326 0.827 -0.618 RESID 547 (R): 1.997 -0.007 -1.389 -0.841 0.404 0.667 RESID 548 (G): -0.076 ----- 0.262 0.810 ----- 0.311 RESID 549 (K): 0.292 0.120 -0.269 -0.138 -0.860 -0.178 RESID 550 (Y): -2.819 -0.080 0.741 0.996 0.340 -0.149 RESID 551 (V): 3.365 0.153 0.577 -1.158 1.392 0.315 RESID 552 (V): 1.124 0.041 0.499 0.620 -0.314 0.377 RESID 553 (V): 0.132 -1.664 ----- 3.183 -1.973 0.251 RESID 554 (P): ----- -0.097 0.929 -0.007 0.330 ----- RESID 555 (E): -0.540 -0.098 -0.789 -0.974 0.134 0.164 RESID 556 (T): -8.656 0.058 -0.863 -3.321 0.516 -0.865 RESID 557 (S): -1.090 0.094 0.278 0.652 0.777 -0.281 RESID 558 (Q): 0.855 0.127 0.315 -0.904 -0.035 1.006 RESID 559 (D): -0.901 -0.057 -0.445 -0.917 0.168 -0.112 RESID 560 (M): -2.676 0.175 0.681 0.293 1.004 0.296 RESID 561 (A): 2.726 0.141 1.114 -0.459 0.580 0.259 RESID 562 (F): -3.461 -0.021 -2.256 -0.598 -2.373 -0.239 RESID 563 (K): -5.325 -0.235 0.423 -1.526 0.827 0.737 RESID 564 (X): -9875.060 -9994.580 -9822.000 -9938.160 -9968.100 -9990.990 RESID 565 (P): ----- 0.005 -0.888 -0.679 1.013 ----- RESID 566 (I): -0.592 0.167 -1.391 -1.309 0.493 0.636 RESID 567 (X): -9877.420 -9994.330 -9822.660 -9938.860 -9967.120 -9990.890 RESID 568 (K): -1.611 0.001 -0.356 0.500 -0.913 -0.156 RESID 569 (E): 2.367 -0.244 0.087 1.543 -0.931 0.657 RESID 570 (T): 1.309 -0.572 -0.141 1.270 0.335 0.063 RESID 571 (V): 5.075 -0.526 -0.571 0.395 -1.930 -0.027 RESID 572 (T): -2.730 -0.083 1.214 -0.224 -1.391 0.062 RESID 573 (G): 0.377 ----- -0.887 1.531 ----- 0.592 RESID 574 (V): 1.179 0.281 -0.760 0.400 0.226 0.777 RESID 575 (Y): 1.894 -1.459 -0.688 0.130 -1.607 -0.393 RESID 576 (D): 2.872 -0.294 -1.907 -1.434 0.153 -0.130 RESID 577 (E): -0.532 -0.904 0.539 0.513 -0.724 -0.439 RESID 578 (E): -2.061 -0.324 -0.270 0.606 -0.490 -0.160 RESID 579 (S): -1.669 -0.234 1.720 0.175 0.374 -1.020 RESID 580 (G): 4.404 ----- 0.177 0.766 ----- 0.155 RESID 581 (E): -1.762 0.488 0.011 -0.104 0.392 -0.750 RESID 582 (W): 4.409 -0.207 0.488 1.694 -1.997 0.488 RESID 583 (V): -4.388 0.426 1.182 -1.574 -0.071 0.141 RESID 584 (W): -3.228 0.104 1.598 -0.430 -1.682 0.284 RESID 585 (K): -1.611 -0.075 1.970 1.135 -0.995 0.125 RESID 586 (N): 3.451 0.409 2.105 0.378 -0.963 -0.027 RESID 587 (T): -0.405 0.413 -1.429 1.215 0.805 0.227 RESID 588 (I): -1.895 -0.032 -1.393 -0.395 1.609 0.128 RESID 589 (E): -3.568 0.062 1.098 -0.151 0.088 0.059 RESID 590 (V): 1.456 -0.303 0.133 1.340 -0.113 0.065 RESID 591 (N): 0.974 -0.097 -0.221 0.349 -0.838 0.146 RESID 592 (G): 0.635 ----- -0.477 0.102 ----- 0.707 RESID 593 (K): 0.588 -0.416 -1.632 -0.383 -0.537 -0.469 RESID 594 (Y): -0.269 0.095 -1.753 -1.135 -2.524 -1.137 RESID 595 (F): -0.613 0.316 3.026 -1.747 1.270 -0.187 RESID 596 (X): -9882.710 -9993.520 ----- -9939.670 -9968.410 -9990.790 RESID 597 (S): -3.187 0.587 2.714 -1.555 -0.398 -0.713 RESID 598 (T): -3.767 -0.151 2.088 -0.734 -0.668 0.577 RESID 599 (X): -9883.100 -9994.880 -9823.430 -9939.300 -9967.250 -9991.900 RESID 600 (Y): -0.857 -0.645 0.440 1.043 1.198 -0.263 RESID 601 (X): -9880.780 -9994.480 ----- -9942.480 -9969.340 -9990.600 RESID 602 (E): 0.859 0.002 -0.022 -0.325 -0.564 0.305 RESID 603 (T): -7.264 -0.159 1.644 1.434 2.542 -0.522 RESID 604 (S): 0.326 0.268 0.831 1.256 -0.732 0.407 RESID 605 (Q): 0.137 ----- 0.818 1.050 -2.660 -0.190 DATA CS_STAT_INFO N RMS: 2679.043 ppm Count: 68 Average Difference: 726.935 +/- 2597.705 ppm DATA CS_STAT_INFO HA RMS: 2597.909 ppm Count: 74 Average Difference: 675.359 +/- 2525.714 ppm DATA CS_STAT_INFO C RMS: 2063.179 ppm Count: 68 Average Difference: 433.185 +/- 2032.189 ppm DATA CS_STAT_INFO CA RMS: 2637.721 ppm Count: 71 Average Difference: 699.923 +/- 2561.264 ppm DATA CS_STAT_INFO CB RMS: 2723.062 ppm Count: 67 Average Difference: 744.047 +/- 2639.209 ppm DATA CS_STAT_INFO HN RMS: 2709.199 ppm Count: 68 Average Difference: 734.578 +/- 2627.100 ppm ############################################################################ For conformer 7: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.495 -0.030 RESID 535 (S): C 174.718 174.718 175.192 -0.474 RESID 535 (S): CA 58.323 58.323 57.655 0.668 RESID 535 (S): CB 63.845 63.845 64.526 -0.681 RESID 536 (E): N 122.899 122.899 123.602 -0.703 RESID 536 (E): HA 4.201 4.201 4.006 0.195 RESID 536 (E): C 176.241 176.241 178.328 -2.087 RESID 536 (E): CA 57.077 57.077 58.082 -1.005 RESID 536 (E): CB 29.832 29.832 29.380 0.452 RESID 536 (E): H 8.638 8.638 8.890 -0.252 RESID 537 (F): N 120.390 120.390 118.564 1.826 RESID 537 (F): HA 4.641 4.641 4.531 0.110 RESID 537 (F): C 176.005 176.005 175.088 0.917 RESID 537 (F): CA 57.804 57.804 57.578 0.226 RESID 537 (F): CB 39.450 39.450 37.889 1.561 RESID 537 (F): H 8.266 8.266 7.997 0.269 RESID 538 (S): N 117.148 117.148 116.273 0.875 RESID 538 (S): HA 4.399 4.399 4.548 -0.149 RESID 538 (S): C 174.167 174.167 174.627 -0.460 RESID 538 (S): CA 58.437 58.437 58.291 0.145 RESID 538 (S): CB 63.956 63.956 64.385 -0.429 RESID 538 (S): H 8.194 8.194 7.592 0.602 RESID 539 (D): N 122.404 122.404 120.724 1.680 RESID 539 (D): HA 4.586 4.586 4.652 -0.066 RESID 539 (D): C 176.496 176.496 175.378 1.118 RESID 539 (D): CA 54.471 54.471 53.628 0.843 RESID 539 (D): CB 41.021 41.021 40.805 0.216 RESID 539 (D): H 8.333 8.333 8.573 -0.240 RESID 540 (R): N 121.337 121.337 120.488 0.849 RESID 540 (R): HA 4.363 4.363 4.489 -0.126 RESID 540 (R): C 176.889 176.889 176.326 0.563 RESID 540 (R): CA 56.406 56.406 56.102 0.304 RESID 540 (R): CB 30.365 30.365 30.990 -0.625 RESID 540 (R): H 8.293 8.293 7.880 0.413 RESID 541 (S): N 116.606 116.606 117.491 -0.885 RESID 541 (S): HA 4.319 4.319 4.561 -0.242 RESID 541 (S): C 175.060 175.060 174.327 0.733 RESID 541 (S): CA 59.655 59.655 57.904 1.751 RESID 541 (S): CB 63.417 63.417 64.215 -0.798 RESID 541 (S): H 8.369 8.369 8.550 -0.180 RESID 542 (N): N 120.759 120.759 118.674 2.085 RESID 542 (N): HA 4.700 4.700 4.777 -0.077 RESID 542 (N): C 175.903 175.903 173.615 2.288 RESID 542 (N): CA 53.788 53.788 52.671 1.117 RESID 542 (N): CB 38.728 38.728 41.014 -2.286 RESID 542 (N): H 8.451 8.451 8.815 -0.364 RESID 543 (E): N 120.886 120.886 121.188 -0.302 RESID 543 (E): HA 3.991 3.991 4.399 -0.408 RESID 543 (E): C 177.658 177.658 176.367 1.291 RESID 543 (E): CA 58.789 58.789 56.321 2.468 RESID 543 (E): CB 29.754 29.754 30.666 -0.912 RESID 543 (E): H 8.257 8.257 8.726 -0.469 RESID 544 (L): N 119.978 119.978 120.034 -0.056 RESID 544 (L): HA 4.087 4.087 4.402 -0.315 RESID 544 (L): C 179.340 179.340 178.727 0.613 RESID 544 (L): CA 57.198 57.198 56.315 0.883 RESID 544 (L): CB 41.611 41.611 42.274 -0.663 RESID 544 (L): H 8.104 8.104 8.264 -0.160 RESID 545 (E): N 120.432 120.432 121.111 -0.679 RESID 545 (E): HA 4.060 4.060 4.023 0.037 RESID 545 (E): C 178.371 178.371 179.491 -1.120 RESID 545 (E): CA 58.243 58.243 59.294 -1.050 RESID 545 (E): CB 29.565 29.565 29.444 0.121 RESID 545 (E): H 7.995 7.995 8.670 -0.675 RESID 546 (I): N 119.751 119.751 119.272 0.479 RESID 546 (I): HA 3.624 3.624 3.786 -0.162 RESID 546 (I): C 178.857 178.857 178.196 0.661 RESID 546 (I): CA 63.839 63.839 64.150 -0.311 RESID 546 (I): CB 37.654 37.654 37.362 0.292 RESID 546 (I): H 7.828 7.828 8.132 -0.304 RESID 547 (R): N 120.304 120.304 118.575 1.729 RESID 547 (R): HA 4.357 4.357 4.239 0.118 RESID 547 (R): C 176.842 176.842 177.657 -0.815 RESID 547 (R): CA 57.875 57.875 58.390 -0.515 RESID 547 (R): CB 30.460 30.460 30.057 0.403 RESID 547 (R): H 8.313 8.313 7.743 0.570 RESID 548 (G): N 104.777 104.777 105.623 -0.846 RESID 548 (G): C 175.105 175.105 174.786 0.319 RESID 548 (G): CA 45.460 45.460 44.821 0.639 RESID 548 (G): H 7.823 7.823 7.761 0.062 RESID 549 (K): N 122.134 122.134 122.370 -0.236 RESID 549 (K): HA 4.377 4.377 4.308 0.069 RESID 549 (K): C 175.156 175.156 175.250 -0.094 RESID 549 (K): CA 57.373 57.373 56.560 0.813 RESID 549 (K): CB 32.147 32.147 33.103 -0.956 RESID 549 (K): H 7.257 7.257 7.583 -0.326 RESID 550 (Y): N 117.482 117.482 118.077 -0.595 RESID 550 (Y): HA 5.758 5.758 5.792 -0.034 RESID 550 (Y): C 174.650 174.650 173.984 0.666 RESID 550 (Y): CA 56.030 56.030 55.275 0.755 RESID 550 (Y): CB 42.227 42.227 41.846 0.381 RESID 550 (Y): H 8.108 8.108 8.260 -0.152 RESID 551 (V): N 117.964 117.964 114.932 3.032 RESID 551 (V): HA 4.459 4.459 4.335 0.124 RESID 551 (V): C 174.974 174.974 174.395 0.579 RESID 551 (V): CA 60.038 60.038 61.292 -1.254 RESID 551 (V): CB 36.793 36.793 35.427 1.366 RESID 551 (V): H 8.549 8.549 8.356 0.193 RESID 552 (V): N 126.679 126.679 125.833 0.846 RESID 552 (V): HA 4.159 4.159 4.156 0.003 RESID 552 (V): C 175.545 175.545 174.958 0.587 RESID 552 (V): CA 63.152 63.152 62.537 0.615 RESID 552 (V): CB 31.958 31.958 32.346 -0.388 RESID 552 (V): H 8.642 8.642 8.289 0.353 RESID 553 (V): N 129.744 129.744 129.392 0.352 RESID 553 (V): HA 2.459 2.459 4.239 -1.780 RESID 553 (V): CA 61.168 61.168 57.902 3.266 RESID 553 (V): CB 31.384 31.384 33.647 -2.263 RESID 553 (V): H 8.341 8.341 8.286 0.055 RESID 554 (P): HA 4.388 4.388 4.644 -0.256 RESID 554 (P): C 178.374 178.374 177.485 0.889 RESID 554 (P): CA 62.576 62.576 62.269 0.307 RESID 554 (P): CB 32.755 32.755 32.628 0.127 RESID 555 (E): N 122.440 122.440 123.079 -0.639 RESID 555 (E): HA 4.054 4.054 4.102 -0.048 RESID 555 (E): C 176.757 176.757 177.985 -1.228 RESID 555 (E): CA 58.501 58.501 59.962 -1.461 RESID 555 (E): CB 29.413 29.413 28.685 0.728 RESID 555 (E): H 8.904 8.904 8.972 -0.068 RESID 556 (T): N 104.703 104.703 111.341 -6.638 RESID 556 (T): HA 4.152 4.152 4.209 -0.057 RESID 556 (T): C 175.161 175.161 176.007 -0.846 RESID 556 (T): CA 61.379 61.379 63.809 -2.430 RESID 556 (T): CB 68.976 68.976 68.552 0.424 RESID 556 (T): H 7.160 7.160 8.128 -0.968 RESID 557 (S): N 116.705 116.705 117.525 -0.820 RESID 557 (S): HA 4.529 4.529 4.230 0.299 RESID 557 (S): C 175.325 175.325 175.749 -0.424 RESID 557 (S): CA 58.036 58.036 59.989 -1.953 RESID 557 (S): CB 63.214 63.214 63.864 -0.650 RESID 557 (S): H 7.405 7.405 7.644 -0.239 RESID 558 (Q): N 127.356 127.356 120.024 7.332 RESID 558 (Q): HA 4.169 4.169 3.941 0.228 RESID 558 (Q): C 176.491 176.491 175.565 0.926 RESID 558 (Q): CA 57.594 57.594 58.570 -0.976 RESID 558 (Q): CB 28.773 28.773 26.867 1.905 RESID 558 (Q): H 8.915 8.915 8.110 0.805 RESID 559 (D): N 116.840 116.840 119.215 -2.375 RESID 559 (D): HA 4.485 4.485 4.836 -0.351 RESID 559 (D): C 175.554 175.554 175.758 -0.204 RESID 559 (D): CA 53.203 53.203 53.524 -0.321 RESID 559 (D): CB 40.526 40.526 41.942 -1.416 RESID 559 (D): H 8.275 8.275 8.154 0.121 RESID 560 (M): N 112.866 112.866 115.850 -2.984 RESID 560 (M): HA 3.899 3.899 3.679 0.220 RESID 560 (M): C 175.044 175.044 174.130 0.914 RESID 560 (M): CA 56.400 56.400 55.970 0.430 RESID 560 (M): CB 30.933 30.933 29.977 0.956 RESID 560 (M): H 7.935 7.935 7.574 0.361 RESID 561 (A): N 122.207 122.207 119.590 2.617 RESID 561 (A): HA 5.911 5.911 5.729 0.182 RESID 561 (A): C 176.577 176.577 175.631 0.946 RESID 561 (A): CA 50.977 50.977 51.558 -0.581 RESID 561 (A): CB 23.287 23.287 22.509 0.778 RESID 561 (A): H 7.910 7.910 7.813 0.097 RESID 562 (F): N 117.027 117.027 121.334 -4.307 RESID 562 (F): HA 4.636 4.636 4.744 -0.108 RESID 562 (F): C 170.988 170.988 173.192 -2.204 RESID 562 (F): CA 56.230 56.230 56.633 -0.403 RESID 562 (F): CB 41.046 41.046 43.230 -2.184 RESID 562 (F): H 8.075 8.075 8.343 -0.268 RESID 563 (K): N 120.420 120.420 126.140 -5.720 RESID 563 (K): HA 4.500 4.500 4.649 -0.149 RESID 563 (K): C 176.093 176.093 175.878 0.215 RESID 563 (K): CA 53.802 53.802 55.156 -1.353 RESID 563 (K): CB 33.679 33.679 32.213 1.466 RESID 563 (K): H 8.392 8.392 7.357 1.035 RESID 564 (X): N 132.535 132.535 10008.100 -9875.560 RESID 564 (X): HA 4.639 4.639 9999.040 -9994.400 RESID 564 (X): C 175.820 175.820 9997.980 -9822.160 RESID 564 (X): CA 57.545 57.545 9996.350 -9938.800 RESID 564 (X): CB 30.650 30.650 9998.220 -9967.570 RESID 564 (X): H 8.456 8.456 9999.340 -9990.880 RESID 565 (P): HA 4.380 4.380 4.405 -0.025 RESID 565 (P): C 177.300 177.300 177.958 -0.658 RESID 565 (P): CA 64.393 64.393 64.893 -0.500 RESID 565 (P): CB 33.005 33.005 31.883 1.122 RESID 566 (I): N 118.529 118.529 117.945 0.584 RESID 566 (I): HA 4.131 4.131 4.011 0.120 RESID 566 (I): C 176.361 176.361 176.926 -0.565 RESID 566 (I): CA 63.699 63.699 63.997 -0.298 RESID 566 (I): CB 38.797 38.797 38.552 0.245 RESID 566 (I): H 8.528 8.528 7.623 0.905 RESID 567 (X): N 116.646 116.646 9994.730 -9878.080 RESID 567 (X): HA 4.932 4.932 9999.310 -9994.380 RESID 567 (X): C 176.175 176.175 9999.080 -9822.910 RESID 567 (X): CA 58.801 58.801 9997.680 -9938.880 RESID 567 (X): CB 31.243 31.243 9999.820 -9968.580 RESID 567 (X): H 7.770 7.770 9998.610 -9990.840 RESID 568 (K): N 116.867 116.867 118.125 -1.258 RESID 568 (K): HA 4.015 4.015 3.968 0.047 RESID 568 (K): C 175.290 175.290 175.717 -0.427 RESID 568 (K): CA 57.874 57.874 57.416 0.458 RESID 568 (K): CB 28.635 28.635 29.194 -0.559 RESID 568 (K): H 8.038 8.038 8.134 -0.096 RESID 569 (E): N 120.683 120.683 118.726 1.957 RESID 569 (E): HA 4.472 4.472 4.559 -0.087 RESID 569 (E): C 175.851 175.851 175.716 0.135 RESID 569 (E): CA 56.201 56.201 55.181 1.020 RESID 569 (E): CB 31.343 31.343 31.957 -0.614 RESID 569 (E): H 8.380 8.380 7.804 0.576 RESID 570 (T): N 118.082 118.082 116.175 1.907 RESID 570 (T): HA 4.378 4.378 4.920 -0.542 RESID 570 (T): C 174.070 174.070 173.920 0.150 RESID 570 (T): CA 63.174 63.174 61.395 1.779 RESID 570 (T): CB 69.853 69.853 69.932 -0.079 RESID 570 (T): H 8.565 8.565 8.375 0.190 RESID 571 (V): N 132.533 132.533 127.777 4.756 RESID 571 (V): HA 3.871 3.871 4.377 -0.506 RESID 571 (V): C 174.198 174.198 174.662 -0.464 RESID 571 (V): CA 62.070 62.070 60.915 1.155 RESID 571 (V): CB 31.930 31.930 33.678 -1.748 RESID 571 (V): H 8.740 8.740 8.899 -0.159 RESID 572 (T): N 116.229 116.229 119.754 -3.525 RESID 572 (T): HA 5.243 5.243 5.159 0.084 RESID 572 (T): C 175.803 175.803 174.240 1.563 RESID 572 (T): CA 60.095 60.095 60.236 -0.141 RESID 572 (T): CB 70.889 70.889 71.909 -1.020 RESID 572 (T): H 8.089 8.089 8.111 -0.022 RESID 573 (G): N 110.544 110.544 111.975 -1.431 RESID 573 (G): C 172.769 172.769 174.606 -1.837 RESID 573 (G): CA 46.434 46.434 44.911 1.523 RESID 573 (G): H 8.871 8.871 8.427 0.445 RESID 574 (V): N 120.833 120.833 117.978 2.855 RESID 574 (V): HA 4.827 4.827 4.582 0.245 RESID 574 (V): C 173.472 173.472 174.152 -0.680 RESID 574 (V): CA 60.001 60.001 59.520 0.481 RESID 574 (V): CB 35.639 35.639 35.069 0.570 RESID 574 (V): H 9.473 9.473 8.777 0.696 RESID 575 (Y): N 126.796 126.796 125.139 1.657 RESID 575 (Y): HA 3.561 3.561 4.959 -1.398 RESID 575 (Y): C 174.622 174.622 175.272 -0.650 RESID 575 (Y): CA 58.232 58.232 58.435 -0.203 RESID 575 (Y): CB 37.264 37.264 39.028 -1.764 RESID 575 (Y): H 8.410 8.410 8.816 -0.406 RESID 576 (D): N 130.548 130.548 127.270 3.278 RESID 576 (D): HA 4.430 4.430 4.590 -0.160 RESID 576 (D): C 174.399 174.399 175.762 -1.363 RESID 576 (D): CA 52.509 52.509 53.478 -0.969 RESID 576 (D): CB 42.012 42.012 42.114 -0.102 RESID 576 (D): H 8.228 8.228 8.368 -0.140 RESID 577 (E): N 125.178 125.178 124.954 0.224 RESID 577 (E): HA 3.579 3.579 4.130 -0.551 RESID 577 (E): C 178.103 178.103 177.076 1.027 RESID 577 (E): CA 58.707 58.707 57.914 0.793 RESID 577 (E): CB 29.510 29.510 30.172 -0.662 RESID 577 (E): H 8.480 8.480 8.697 -0.217 RESID 578 (E): N 117.933 117.933 119.425 -1.492 RESID 578 (E): HA 3.969 3.969 4.246 -0.277 RESID 578 (E): C 177.632 177.632 177.856 -0.224 RESID 578 (E): CA 59.039 59.039 58.138 0.901 RESID 578 (E): CB 29.386 29.386 30.047 -0.661 RESID 578 (E): H 8.126 8.126 8.211 -0.085 RESID 579 (S): N 111.483 111.483 112.884 -1.401 RESID 579 (S): HA 4.343 4.343 4.514 -0.171 RESID 579 (S): C 176.070 176.070 174.367 1.703 RESID 579 (S): CA 58.557 58.557 58.425 0.132 RESID 579 (S): CB 64.809 64.809 64.271 0.538 RESID 579 (S): H 7.510 7.510 8.285 -0.775 RESID 580 (G): N 113.307 113.307 108.795 4.512 RESID 580 (G): C 173.600 173.600 173.717 -0.117 RESID 580 (G): CA 46.106 46.106 44.801 1.305 RESID 580 (G): H 8.196 8.196 7.598 0.598 RESID 581 (E): N 116.623 116.623 118.198 -1.575 RESID 581 (E): HA 4.705 4.705 4.586 0.119 RESID 581 (E): C 174.750 174.750 174.794 -0.044 RESID 581 (E): CA 53.869 53.869 53.590 0.279 RESID 581 (E): CB 32.610 32.610 32.384 0.226 RESID 581 (E): H 6.994 6.994 7.716 -0.722 RESID 582 (W): N 122.364 122.364 118.167 4.197 RESID 582 (W): HA 4.801 4.801 5.133 -0.332 RESID 582 (W): C 176.750 176.750 176.089 0.661 RESID 582 (W): CA 57.033 57.033 55.911 1.121 RESID 582 (W): CB 28.857 28.857 31.011 -2.154 RESID 582 (W): H 8.841 8.841 8.383 0.458 RESID 583 (V): N 115.147 115.147 119.654 -4.507 RESID 583 (V): HA 5.116 5.116 4.821 0.295 RESID 583 (V): C 175.063 175.063 174.000 1.063 RESID 583 (V): CA 59.398 59.398 59.970 -0.572 RESID 583 (V): CB 36.769 36.769 36.764 0.005 RESID 583 (V): H 9.440 9.440 9.305 0.135 RESID 584 (W): N 123.710 123.710 126.385 -2.675 RESID 584 (W): HA 5.250 5.250 5.054 0.196 RESID 584 (W): C 176.436 176.436 174.620 1.816 RESID 584 (W): CA 54.401 54.401 55.056 -0.655 RESID 584 (W): CB 28.443 28.443 30.064 -1.621 RESID 584 (W): H 9.295 9.295 9.047 0.248 RESID 585 (K): N 122.031 122.031 122.502 -0.471 RESID 585 (K): HA 4.563 4.563 4.949 -0.386 RESID 585 (K): C 178.886 178.886 176.569 2.317 RESID 585 (K): CA 56.313 56.313 54.620 1.693 RESID 585 (K): CB 33.433 33.433 34.404 -0.971 RESID 585 (K): H 8.689 8.689 8.298 0.391 RESID 586 (N): N 123.634 123.634 119.655 3.979 RESID 586 (N): HA 4.903 4.903 4.467 0.436 RESID 586 (N): C 176.043 176.043 173.957 2.086 RESID 586 (N): CA 54.702 54.702 54.295 0.407 RESID 586 (N): CB 37.052 37.052 38.123 -1.071 RESID 586 (N): H 8.830 8.830 9.306 -0.476 RESID 587 (T): N 114.536 114.536 113.298 1.238 RESID 587 (T): HA 5.482 5.482 5.201 0.281 RESID 587 (T): C 171.882 171.882 173.262 -1.380 RESID 587 (T): CA 63.252 63.252 61.947 1.305 RESID 587 (T): CB 73.106 73.106 71.999 1.107 RESID 587 (T): H 8.179 8.179 7.672 0.507 RESID 588 (I): N 120.751 120.751 121.865 -1.114 RESID 588 (I): HA 4.431 4.431 4.495 -0.064 RESID 588 (I): C 171.550 171.550 172.960 -1.410 RESID 588 (I): CA 58.960 58.960 59.674 -0.714 RESID 588 (I): CB 43.352 43.352 41.157 2.195 RESID 588 (I): H 8.984 8.984 9.125 -0.141 RESID 589 (E): N 125.535 125.535 128.860 -3.325 RESID 589 (E): HA 4.811 4.811 4.554 0.257 RESID 589 (E): C 175.587 175.587 174.222 1.365 RESID 589 (E): CA 54.161 54.161 53.647 0.514 RESID 589 (E): CB 31.623 31.623 30.697 0.926 RESID 589 (E): H 8.337 8.337 8.236 0.101 RESID 590 (V): N 126.684 126.684 123.971 2.713 RESID 590 (V): HA 3.987 3.987 4.289 -0.302 RESID 590 (V): C 176.078 176.078 175.640 0.438 RESID 590 (V): CA 61.574 61.574 60.987 0.587 RESID 590 (V): CB 33.828 33.828 35.012 -1.184 RESID 590 (V): H 9.013 9.013 8.694 0.319 RESID 591 (N): N 127.075 127.075 125.250 1.825 RESID 591 (N): HA 4.303 4.303 4.349 -0.046 RESID 591 (N): C 175.223 175.223 175.939 -0.716 RESID 591 (N): CA 54.048 54.048 54.166 -0.118 RESID 591 (N): CB 37.769 37.769 38.099 -0.330 RESID 591 (N): H 9.347 9.347 9.448 -0.101 RESID 592 (G): N 104.628 104.628 103.679 0.949 RESID 592 (G): C 172.842 172.842 174.400 -1.558 RESID 592 (G): CA 45.281 45.281 45.903 -0.622 RESID 592 (G): H 8.990 8.990 7.963 1.027 RESID 593 (K): N 120.387 120.387 120.640 -0.253 RESID 593 (K): HA 4.187 4.187 4.448 -0.261 RESID 593 (K): C 173.344 173.344 175.318 -1.974 RESID 593 (K): CA 54.139 54.139 55.341 -1.202 RESID 593 (K): CB 34.946 34.946 34.067 0.879 RESID 593 (K): H 7.485 7.485 7.781 -0.296 RESID 594 (Y): N 119.730 119.730 119.037 0.693 RESID 594 (Y): HA 4.831 4.831 4.791 0.040 RESID 594 (Y): C 173.851 173.851 175.561 -1.710 RESID 594 (Y): CA 56.928 56.928 57.461 -0.533 RESID 594 (Y): CB 37.574 37.574 41.139 -3.565 RESID 594 (Y): H 7.092 7.092 8.069 -0.978 RESID 595 (F): N 116.435 116.435 116.730 -0.295 RESID 595 (F): HA 5.038 5.038 4.793 0.245 RESID 595 (F): C 177.013 177.013 174.088 2.925 RESID 595 (F): CA 55.528 55.528 57.175 -1.647 RESID 595 (F): CB 45.398 45.398 44.151 1.247 RESID 595 (F): H 8.459 8.459 8.952 -0.493 RESID 596 (X): N 118.187 118.187 10001.400 -9883.210 RESID 596 (X): HA 6.064 6.064 9999.600 -9993.540 RESID 596 (X): CA 58.668 58.668 9998.310 -9939.640 RESID 596 (X): CB 32.486 32.486 10000.900 -9968.410 RESID 596 (X): H 9.113 9.113 9999.870 -9990.760 RESID 597 (S): N 118.403 118.403 121.641 -3.238 RESID 597 (S): HA 4.798 4.798 4.286 0.512 RESID 597 (S): C 179.336 179.336 176.643 2.693 RESID 597 (S): CA 60.633 60.633 62.857 -2.224 RESID 597 (S): CB 62.965 62.965 63.500 -0.535 RESID 597 (S): H 8.110 8.110 8.915 -0.805 RESID 598 (T): N 111.927 111.927 114.565 -2.638 RESID 598 (T): HA 3.991 3.991 4.134 -0.143 RESID 598 (T): C 178.244 178.244 175.947 2.297 RESID 598 (T): CA 64.766 64.766 65.077 -0.311 RESID 598 (T): CB 67.467 67.467 68.728 -1.261 RESID 598 (T): H 9.120 9.120 8.640 0.480 RESID 599 (X): N 117.596 117.596 10000.000 -9882.400 RESID 599 (X): HA 4.055 4.055 9999.080 -9995.030 RESID 599 (X): C 177.266 177.266 10001.100 -9823.830 RESID 599 (X): CA 63.602 63.602 10002.200 -9938.600 RESID 599 (X): CB 30.014 30.014 9998.160 -9968.150 RESID 599 (X): H 6.935 6.935 9998.720 -9991.790 RESID 600 (Y): N 119.532 119.532 121.054 -1.522 RESID 600 (Y): HA 3.597 3.597 4.030 -0.433 RESID 600 (Y): C 177.533 177.533 177.010 0.523 RESID 600 (Y): CA 62.134 62.134 61.469 0.665 RESID 600 (Y): CB 39.421 39.421 38.200 1.221 RESID 600 (Y): H 8.396 8.396 8.927 -0.531 RESID 601 (X): N 117.457 117.457 9998.840 -9881.380 RESID 601 (X): HA 4.126 4.126 9998.680 -9994.550 RESID 601 (X): CA 60.119 60.119 10002.600 -9942.480 RESID 601 (X): CB 29.903 29.903 9998.990 -9969.090 RESID 601 (X): H 8.417 8.417 9998.880 -9990.460 RESID 602 (E): N 118.228 118.228 116.259 1.969 RESID 602 (E): HA 4.081 4.081 4.269 -0.188 RESID 602 (E): C 177.912 177.912 178.168 -0.256 RESID 602 (E): CA 58.160 58.160 57.677 0.483 RESID 602 (E): CB 29.733 29.733 30.003 -0.270 RESID 602 (E): H 8.094 8.094 7.880 0.214 RESID 603 (T): N 111.252 111.252 113.953 -2.701 RESID 603 (T): HA 4.265 4.265 4.178 0.087 RESID 603 (T): C 175.279 175.279 174.936 0.343 RESID 603 (T): CA 63.116 63.116 63.375 -0.259 RESID 603 (T): CB 69.801 69.801 69.299 0.502 RESID 603 (T): H 7.578 7.578 7.281 0.297 RESID 604 (S): N 117.291 117.291 117.518 -0.227 RESID 604 (S): HA 4.221 4.221 3.504 0.717 RESID 604 (S): C 174.838 174.838 172.793 2.045 RESID 604 (S): CA 59.105 59.105 58.779 0.326 RESID 604 (S): CB 63.387 63.387 63.507 -0.120 RESID 604 (S): H 7.849 7.849 7.507 0.342 RESID 605 (Q): N 120.747 120.747 126.868 -6.121 RESID 605 (Q): C 175.801 175.801 174.797 1.004 RESID 605 (Q): CA 56.080 56.080 55.416 0.664 RESID 605 (Q): CB 28.926 28.926 30.732 -1.806 RESID 605 (Q): H 7.971 7.971 8.475 -0.504 N HA C CA CB H RESID 536 (E): -0.703 0.195 -2.087 -1.005 0.452 -0.252 RESID 537 (F): 1.826 0.110 0.917 0.226 1.561 0.269 RESID 538 (S): 0.875 -0.149 -0.460 0.145 -0.429 0.602 RESID 539 (D): 1.680 -0.066 1.118 0.843 0.216 -0.240 RESID 540 (R): 0.849 -0.126 0.563 0.304 -0.625 0.413 RESID 541 (S): -0.885 -0.242 0.733 1.751 -0.798 -0.180 RESID 542 (N): 2.085 -0.077 2.288 1.117 -2.286 -0.364 RESID 543 (E): -0.302 -0.408 1.291 2.468 -0.912 -0.469 RESID 544 (L): -0.056 -0.315 0.613 0.883 -0.663 -0.160 RESID 545 (E): -0.679 0.037 -1.120 -1.050 0.121 -0.675 RESID 546 (I): 0.479 -0.162 0.661 -0.311 0.292 -0.304 RESID 547 (R): 1.729 0.118 -0.815 -0.515 0.403 0.570 RESID 548 (G): -0.846 ----- 0.319 0.639 ----- 0.062 RESID 549 (K): -0.236 0.069 -0.094 0.813 -0.956 -0.326 RESID 550 (Y): -0.595 -0.034 0.666 0.755 0.381 -0.152 RESID 551 (V): 3.032 0.124 0.579 -1.254 1.366 0.193 RESID 552 (V): 0.846 0.003 0.587 0.615 -0.388 0.353 RESID 553 (V): 0.352 -1.780 ----- 3.266 -2.263 0.055 RESID 554 (P): ----- -0.256 0.889 0.307 0.127 ----- RESID 555 (E): -0.639 -0.048 -1.228 -1.461 0.728 -0.068 RESID 556 (T): -6.638 -0.057 -0.846 -2.430 0.424 -0.968 RESID 557 (S): -0.820 0.299 -0.424 -1.953 -0.650 -0.239 RESID 558 (Q): 7.332 0.228 0.926 -0.976 1.905 0.805 RESID 559 (D): -2.375 -0.351 -0.204 -0.321 -1.416 0.121 RESID 560 (M): -2.984 0.220 0.914 0.430 0.956 0.361 RESID 561 (A): 2.617 0.182 0.946 -0.581 0.778 0.097 RESID 562 (F): -4.307 -0.108 -2.204 -0.403 -2.184 -0.268 RESID 563 (K): -5.720 -0.149 0.215 -1.353 1.466 1.035 RESID 564 (X): -9875.560 -9994.400 -9822.160 -9938.800 -9967.570 -9990.880 RESID 565 (P): ----- -0.025 -0.658 -0.500 1.122 ----- RESID 566 (I): 0.584 0.120 -0.565 -0.298 0.245 0.905 RESID 567 (X): -9878.080 -9994.380 -9822.910 -9938.880 -9968.580 -9990.840 RESID 568 (K): -1.258 0.047 -0.427 0.458 -0.559 -0.096 RESID 569 (E): 1.957 -0.087 0.135 1.020 -0.614 0.576 RESID 570 (T): 1.907 -0.542 0.150 1.779 -0.079 0.190 RESID 571 (V): 4.756 -0.506 -0.464 1.155 -1.748 -0.159 RESID 572 (T): -3.525 0.084 1.563 -0.141 -1.020 -0.022 RESID 573 (G): -1.431 ----- -1.837 1.523 ----- 0.445 RESID 574 (V): 2.855 0.245 -0.680 0.481 0.570 0.696 RESID 575 (Y): 1.657 -1.398 -0.650 -0.203 -1.764 -0.406 RESID 576 (D): 3.278 -0.160 -1.363 -0.969 -0.102 -0.140 RESID 577 (E): 0.224 -0.551 1.027 0.793 -0.662 -0.217 RESID 578 (E): -1.492 -0.277 -0.224 0.901 -0.661 -0.085 RESID 579 (S): -1.401 -0.171 1.703 0.132 0.538 -0.775 RESID 580 (G): 4.512 ----- -0.117 1.305 ----- 0.598 RESID 581 (E): -1.575 0.119 -0.044 0.279 0.226 -0.722 RESID 582 (W): 4.197 -0.332 0.661 1.121 -2.154 0.458 RESID 583 (V): -4.507 0.295 1.063 -0.572 0.005 0.135 RESID 584 (W): -2.675 0.196 1.816 -0.655 -1.621 0.248 RESID 585 (K): -0.471 -0.386 2.317 1.693 -0.971 0.391 RESID 586 (N): 3.979 0.436 2.086 0.407 -1.071 -0.476 RESID 587 (T): 1.238 0.281 -1.380 1.305 1.107 0.507 RESID 588 (I): -1.114 -0.064 -1.410 -0.714 2.195 -0.141 RESID 589 (E): -3.325 0.257 1.365 0.514 0.926 0.101 RESID 590 (V): 2.713 -0.302 0.438 0.587 -1.184 0.319 RESID 591 (N): 1.825 -0.046 -0.716 -0.118 -0.330 -0.101 RESID 592 (G): 0.949 ----- -1.558 -0.622 ----- 1.027 RESID 593 (K): -0.253 -0.261 -1.974 -1.202 0.879 -0.296 RESID 594 (Y): 0.693 0.040 -1.710 -0.533 -3.565 -0.978 RESID 595 (F): -0.295 0.245 2.925 -1.647 1.247 -0.493 RESID 596 (X): -9883.210 -9993.540 ----- -9939.640 -9968.410 -9990.760 RESID 597 (S): -3.238 0.512 2.693 -2.224 -0.535 -0.805 RESID 598 (T): -2.638 -0.143 2.297 -0.311 -1.261 0.480 RESID 599 (X): -9882.400 -9995.030 -9823.830 -9938.600 -9968.150 -9991.790 RESID 600 (Y): -1.522 -0.433 0.523 0.665 1.221 -0.531 RESID 601 (X): -9881.380 -9994.550 ----- -9942.480 -9969.090 -9990.460 RESID 602 (E): 1.969 -0.188 -0.256 0.483 -0.270 0.214 RESID 603 (T): -2.701 0.087 0.343 -0.259 0.502 0.297 RESID 604 (S): -0.227 0.717 2.045 0.326 -0.120 0.342 RESID 605 (Q): -6.121 ----- 1.004 0.664 -1.806 -0.504 DATA CS_STAT_INFO N RMS: 2679.128 ppm Count: 68 Average Difference: 726.547 +/- 2597.904 ppm DATA CS_STAT_INFO HA RMS: 2597.915 ppm Count: 74 Average Difference: 675.357 +/- 2525.720 ppm DATA CS_STAT_INFO C RMS: 2063.236 ppm Count: 68 Average Difference: 433.155 +/- 2032.254 ppm DATA CS_STAT_INFO CA RMS: 2637.718 ppm Count: 71 Average Difference: 699.861 +/- 2561.278 ppm DATA CS_STAT_INFO CB RMS: 2723.148 ppm Count: 67 Average Difference: 744.122 +/- 2639.278 ppm DATA CS_STAT_INFO HN RMS: 2709.176 ppm Count: 68 Average Difference: 734.610 +/- 2627.065 ppm ############################################################################ For conformer 8: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.461 0.004 RESID 535 (S): C 174.718 174.718 173.397 1.321 RESID 535 (S): CA 58.323 58.323 58.215 0.108 RESID 535 (S): CB 63.845 63.845 64.010 -0.165 RESID 536 (E): N 122.899 122.899 119.045 3.854 RESID 536 (E): HA 4.201 4.201 4.335 -0.134 RESID 536 (E): C 176.241 176.241 175.335 0.906 RESID 536 (E): CA 57.077 57.077 55.155 1.922 RESID 536 (E): CB 29.832 29.832 29.378 0.454 RESID 536 (E): H 8.638 8.638 7.522 1.116 RESID 537 (F): N 120.390 120.390 119.624 0.766 RESID 537 (F): HA 4.641 4.641 4.743 -0.102 RESID 537 (F): C 176.005 176.005 175.725 0.280 RESID 537 (F): CA 57.804 57.804 58.594 -0.790 RESID 537 (F): CB 39.450 39.450 39.628 -0.178 RESID 537 (F): H 8.266 8.266 8.401 -0.135 RESID 538 (S): N 117.148 117.148 113.694 3.454 RESID 538 (S): HA 4.399 4.399 4.620 -0.221 RESID 538 (S): C 174.167 174.167 172.837 1.330 RESID 538 (S): CA 58.437 58.437 57.464 0.973 RESID 538 (S): CB 63.956 63.956 66.180 -2.224 RESID 538 (S): H 8.194 8.194 7.588 0.606 RESID 539 (D): N 122.404 122.404 121.179 1.225 RESID 539 (D): HA 4.586 4.586 4.715 -0.129 RESID 539 (D): C 176.496 176.496 175.963 0.533 RESID 539 (D): CA 54.471 54.471 54.498 -0.027 RESID 539 (D): CB 41.021 41.021 41.403 -0.382 RESID 539 (D): H 8.333 8.333 8.445 -0.112 RESID 540 (R): N 121.337 121.337 120.140 1.197 RESID 540 (R): HA 4.363 4.363 4.456 -0.093 RESID 540 (R): C 176.889 176.889 176.005 0.884 RESID 540 (R): CA 56.406 56.406 55.637 0.769 RESID 540 (R): CB 30.365 30.365 30.843 -0.478 RESID 540 (R): H 8.293 8.293 8.474 -0.181 RESID 541 (S): N 116.606 116.606 116.859 -0.253 RESID 541 (S): HA 4.319 4.319 4.594 -0.275 RESID 541 (S): C 175.060 175.060 175.451 -0.391 RESID 541 (S): CA 59.655 59.655 57.722 1.933 RESID 541 (S): CB 63.417 63.417 64.139 -0.722 RESID 541 (S): H 8.369 8.369 7.963 0.406 RESID 542 (N): N 120.759 120.759 121.895 -1.136 RESID 542 (N): HA 4.700 4.700 4.477 0.223 RESID 542 (N): C 175.903 175.903 176.996 -1.093 RESID 542 (N): CA 53.788 53.788 54.917 -1.129 RESID 542 (N): CB 38.728 38.728 38.145 0.583 RESID 542 (N): H 8.451 8.451 8.912 -0.461 RESID 543 (E): N 120.886 120.886 121.084 -0.198 RESID 543 (E): HA 3.991 3.991 3.999 -0.008 RESID 543 (E): C 177.658 177.658 178.226 -0.568 RESID 543 (E): CA 58.789 58.789 58.812 -0.023 RESID 543 (E): CB 29.754 29.754 29.050 0.704 RESID 543 (E): H 8.257 8.257 8.642 -0.385 RESID 544 (L): N 119.978 119.978 118.269 1.709 RESID 544 (L): HA 4.087 4.087 4.053 0.034 RESID 544 (L): C 179.340 179.340 178.876 0.464 RESID 544 (L): CA 57.198 57.198 57.434 -0.235 RESID 544 (L): CB 41.611 41.611 41.709 -0.098 RESID 544 (L): H 8.104 8.104 7.626 0.478 RESID 545 (E): N 120.432 120.432 120.267 0.165 RESID 545 (E): HA 4.060 4.060 4.042 0.018 RESID 545 (E): C 178.371 178.371 178.716 -0.345 RESID 545 (E): CA 58.243 58.243 58.976 -0.733 RESID 545 (E): CB 29.565 29.565 29.516 0.049 RESID 545 (E): H 7.995 7.995 7.594 0.401 RESID 546 (I): N 119.751 119.751 118.194 1.557 RESID 546 (I): HA 3.624 3.624 3.754 -0.130 RESID 546 (I): C 178.857 178.857 178.561 0.296 RESID 546 (I): CA 63.839 63.839 64.725 -0.886 RESID 546 (I): CB 37.654 37.654 37.764 -0.110 RESID 546 (I): H 7.828 7.828 7.545 0.283 RESID 547 (R): N 120.304 120.304 119.274 1.030 RESID 547 (R): HA 4.357 4.357 4.311 0.046 RESID 547 (R): C 176.842 176.842 177.992 -1.150 RESID 547 (R): CA 57.875 57.875 58.488 -0.613 RESID 547 (R): CB 30.460 30.460 30.145 0.315 RESID 547 (R): H 8.313 8.313 7.563 0.750 RESID 548 (G): N 104.777 104.777 105.847 -1.070 RESID 548 (G): C 175.105 175.105 174.546 0.559 RESID 548 (G): CA 45.460 45.460 45.097 0.362 RESID 548 (G): H 7.823 7.823 7.726 0.097 RESID 549 (K): N 122.134 122.134 121.356 0.778 RESID 549 (K): HA 4.377 4.377 4.281 0.096 RESID 549 (K): C 175.156 175.156 175.391 -0.235 RESID 549 (K): CA 57.373 57.373 57.098 0.275 RESID 549 (K): CB 32.147 32.147 32.842 -0.695 RESID 549 (K): H 7.257 7.257 7.371 -0.114 RESID 550 (Y): N 117.482 117.482 117.135 0.347 RESID 550 (Y): HA 5.758 5.758 5.828 -0.070 RESID 550 (Y): C 174.650 174.650 173.991 0.659 RESID 550 (Y): CA 56.030 56.030 55.086 0.945 RESID 550 (Y): CB 42.227 42.227 41.494 0.733 RESID 550 (Y): H 8.108 8.108 8.400 -0.292 RESID 551 (V): N 117.964 117.964 120.543 -2.579 RESID 551 (V): HA 4.459 4.459 4.255 0.204 RESID 551 (V): C 174.974 174.974 173.936 1.038 RESID 551 (V): CA 60.038 60.038 61.686 -1.648 RESID 551 (V): CB 36.793 36.793 36.690 0.103 RESID 551 (V): H 8.549 8.549 8.477 0.072 RESID 552 (V): N 126.679 126.679 126.190 0.489 RESID 552 (V): HA 4.159 4.159 4.335 -0.176 RESID 552 (V): C 175.545 175.545 174.887 0.658 RESID 552 (V): CA 63.152 63.152 62.305 0.847 RESID 552 (V): CB 31.958 31.958 31.914 0.044 RESID 552 (V): H 8.642 8.642 8.369 0.273 RESID 553 (V): N 129.744 129.744 127.803 1.941 RESID 553 (V): HA 2.459 2.459 4.314 -1.855 RESID 553 (V): CA 61.168 61.168 57.984 3.184 RESID 553 (V): CB 31.384 31.384 34.862 -3.478 RESID 553 (V): H 8.341 8.341 8.435 -0.094 RESID 554 (P): HA 4.388 4.388 4.667 -0.279 RESID 554 (P): C 178.374 178.374 177.676 0.698 RESID 554 (P): CA 62.576 62.576 62.499 0.077 RESID 554 (P): CB 32.755 32.755 32.346 0.409 RESID 555 (E): N 122.440 122.440 122.514 -0.074 RESID 555 (E): HA 4.054 4.054 3.831 0.223 RESID 555 (E): C 176.757 176.757 176.253 0.504 RESID 555 (E): CA 58.501 58.501 58.904 -0.403 RESID 555 (E): CB 29.413 29.413 28.326 1.087 RESID 555 (E): H 8.904 8.904 8.692 0.212 RESID 556 (T): N 104.703 104.703 107.445 -2.742 RESID 556 (T): HA 4.152 4.152 4.196 -0.044 RESID 556 (T): C 175.161 175.161 175.245 -0.084 RESID 556 (T): CA 61.379 61.379 62.592 -1.213 RESID 556 (T): CB 68.976 68.976 68.714 0.262 RESID 556 (T): H 7.160 7.160 7.720 -0.560 RESID 557 (S): N 116.705 116.705 118.773 -2.068 RESID 557 (S): HA 4.529 4.529 4.385 0.144 RESID 557 (S): C 175.325 175.325 174.069 1.256 RESID 557 (S): CA 58.036 58.036 57.373 0.663 RESID 557 (S): CB 63.214 63.214 62.139 1.075 RESID 557 (S): H 7.405 7.405 7.627 -0.222 RESID 558 (Q): N 127.356 127.356 124.048 3.308 RESID 558 (Q): HA 4.169 4.169 3.923 0.246 RESID 558 (Q): C 176.491 176.491 174.581 1.910 RESID 558 (Q): CA 57.594 57.594 58.506 -0.912 RESID 558 (Q): CB 28.773 28.773 27.545 1.228 RESID 558 (Q): H 8.915 8.915 8.484 0.431 RESID 559 (D): N 116.840 116.840 120.584 -3.744 RESID 559 (D): HA 4.485 4.485 4.743 -0.258 RESID 559 (D): C 175.554 175.554 176.069 -0.515 RESID 559 (D): CA 53.203 53.203 53.297 -0.094 RESID 559 (D): CB 40.526 40.526 41.279 -0.752 RESID 559 (D): H 8.275 8.275 8.500 -0.225 RESID 560 (M): N 112.866 112.866 116.600 -3.734 RESID 560 (M): HA 3.899 3.899 3.766 0.133 RESID 560 (M): C 175.044 175.044 174.128 0.916 RESID 560 (M): CA 56.400 56.400 56.199 0.201 RESID 560 (M): CB 30.933 30.933 29.306 1.627 RESID 560 (M): H 7.935 7.935 8.072 -0.137 RESID 561 (A): N 122.207 122.207 119.910 2.297 RESID 561 (A): HA 5.911 5.911 5.773 0.138 RESID 561 (A): C 176.577 176.577 175.891 0.686 RESID 561 (A): CA 50.977 50.977 51.560 -0.583 RESID 561 (A): CB 23.287 23.287 21.862 1.425 RESID 561 (A): H 7.910 7.910 8.034 -0.124 RESID 562 (F): N 117.027 117.027 121.812 -4.785 RESID 562 (F): HA 4.636 4.636 4.725 -0.089 RESID 562 (F): C 170.988 170.988 173.762 -2.774 RESID 562 (F): CA 56.230 56.230 57.087 -0.858 RESID 562 (F): CB 41.046 41.046 43.862 -2.816 RESID 562 (F): H 8.075 8.075 8.579 -0.504 RESID 563 (K): N 120.420 120.420 123.381 -2.961 RESID 563 (K): HA 4.500 4.500 4.836 -0.336 RESID 563 (K): C 176.093 176.093 175.474 0.619 RESID 563 (K): CA 53.802 53.802 54.629 -0.827 RESID 563 (K): CB 33.679 33.679 33.929 -0.250 RESID 563 (K): H 8.392 8.392 8.264 0.128 RESID 564 (X): N 132.535 132.535 10007.700 -9875.170 RESID 564 (X): HA 4.639 4.639 9998.930 -9994.290 RESID 564 (X): C 175.820 175.820 9997.910 -9822.090 RESID 564 (X): CA 57.545 57.545 9996.450 -9938.910 RESID 564 (X): CB 30.650 30.650 9998.340 -9967.690 RESID 564 (X): H 8.456 8.456 9999.470 -9991.010 RESID 565 (P): HA 4.380 4.380 4.393 -0.013 RESID 565 (P): C 177.300 177.300 176.892 0.408 RESID 565 (P): CA 64.393 64.393 64.806 -0.413 RESID 565 (P): CB 33.005 33.005 31.711 1.294 RESID 566 (I): N 118.529 118.529 119.668 -1.139 RESID 566 (I): HA 4.131 4.131 4.011 0.120 RESID 566 (I): C 176.361 176.361 177.536 -1.175 RESID 566 (I): CA 63.699 63.699 63.545 0.154 RESID 566 (I): CB 38.797 38.797 38.604 0.193 RESID 566 (I): H 8.528 8.528 8.268 0.260 RESID 567 (X): N 116.646 116.646 9993.990 -9877.340 RESID 567 (X): HA 4.932 4.932 9999.400 -9994.470 RESID 567 (X): C 176.175 176.175 9999.140 -9822.960 RESID 567 (X): CA 58.801 58.801 9997.120 -9938.320 RESID 567 (X): CB 31.243 31.243 10000.800 -9969.560 RESID 567 (X): H 7.770 7.770 9998.620 -9990.850 RESID 568 (K): N 116.867 116.867 119.981 -3.114 RESID 568 (K): HA 4.015 4.015 4.038 -0.023 RESID 568 (K): C 175.290 175.290 175.168 0.122 RESID 568 (K): CA 57.874 57.874 57.488 0.386 RESID 568 (K): CB 28.635 28.635 29.945 -1.310 RESID 568 (K): H 8.038 8.038 8.198 -0.160 RESID 569 (E): N 120.683 120.683 118.295 2.388 RESID 569 (E): HA 4.472 4.472 4.635 -0.163 RESID 569 (E): C 175.851 175.851 175.793 0.058 RESID 569 (E): CA 56.201 56.201 54.733 1.468 RESID 569 (E): CB 31.343 31.343 32.626 -1.283 RESID 569 (E): H 8.380 8.380 7.708 0.672 RESID 570 (T): N 118.082 118.082 119.412 -1.330 RESID 570 (T): HA 4.378 4.378 4.901 -0.523 RESID 570 (T): C 174.070 174.070 174.496 -0.426 RESID 570 (T): CA 63.174 63.174 62.767 0.408 RESID 570 (T): CB 69.853 69.853 69.507 0.346 RESID 570 (T): H 8.565 8.565 8.615 -0.050 RESID 571 (V): N 132.533 132.533 126.897 5.636 RESID 571 (V): HA 3.871 3.871 4.657 -0.786 RESID 571 (V): C 174.198 174.198 174.508 -0.310 RESID 571 (V): CA 62.070 62.070 59.847 2.223 RESID 571 (V): CB 31.930 31.930 33.024 -1.094 RESID 571 (V): H 8.740 8.740 9.155 -0.415 RESID 572 (T): N 116.229 116.229 120.149 -3.920 RESID 572 (T): HA 5.243 5.243 5.370 -0.127 RESID 572 (T): C 175.803 175.803 175.631 0.172 RESID 572 (T): CA 60.095 60.095 60.217 -0.122 RESID 572 (T): CB 70.889 70.889 70.841 0.048 RESID 572 (T): H 8.089 8.089 8.428 -0.339 RESID 573 (G): N 110.544 110.544 110.472 0.072 RESID 573 (G): C 172.769 172.769 173.846 -1.077 RESID 573 (G): CA 46.434 46.434 44.964 1.470 RESID 573 (G): H 8.871 8.871 8.445 0.426 RESID 574 (V): N 120.833 120.833 119.829 1.004 RESID 574 (V): HA 4.827 4.827 4.757 0.070 RESID 574 (V): C 173.472 173.472 174.179 -0.707 RESID 574 (V): CA 60.001 60.001 59.840 0.161 RESID 574 (V): CB 35.639 35.639 35.555 0.084 RESID 574 (V): H 9.473 9.473 8.810 0.663 RESID 575 (Y): N 126.796 126.796 125.675 1.121 RESID 575 (Y): HA 3.561 3.561 4.402 -0.841 RESID 575 (Y): C 174.622 174.622 174.897 -0.275 RESID 575 (Y): CA 58.232 58.232 57.812 0.420 RESID 575 (Y): CB 37.264 37.264 38.719 -1.455 RESID 575 (Y): H 8.410 8.410 8.701 -0.291 RESID 576 (D): N 130.548 130.548 127.909 2.639 RESID 576 (D): HA 4.430 4.430 4.554 -0.124 RESID 576 (D): C 174.399 174.399 175.650 -1.251 RESID 576 (D): CA 52.509 52.509 52.566 -0.057 RESID 576 (D): CB 42.012 42.012 42.647 -0.635 RESID 576 (D): H 8.228 8.228 8.062 0.166 RESID 577 (E): N 125.178 125.178 125.934 -0.756 RESID 577 (E): HA 3.579 3.579 4.198 -0.619 RESID 577 (E): C 178.103 178.103 177.284 0.819 RESID 577 (E): CA 58.707 58.707 57.501 1.206 RESID 577 (E): CB 29.510 29.510 29.082 0.427 RESID 577 (E): H 8.480 8.480 8.721 -0.241 RESID 578 (E): N 117.933 117.933 120.134 -2.201 RESID 578 (E): HA 3.969 3.969 4.166 -0.197 RESID 578 (E): C 177.632 177.632 178.056 -0.424 RESID 578 (E): CA 59.039 59.039 58.065 0.975 RESID 578 (E): CB 29.386 29.386 30.019 -0.633 RESID 578 (E): H 8.126 8.126 8.423 -0.297 RESID 579 (S): N 111.483 111.483 112.822 -1.339 RESID 579 (S): HA 4.343 4.343 4.377 -0.034 RESID 579 (S): C 176.070 176.070 175.042 1.028 RESID 579 (S): CA 58.557 58.557 58.801 -0.244 RESID 579 (S): CB 64.809 64.809 64.292 0.517 RESID 579 (S): H 7.510 7.510 8.383 -0.873 RESID 580 (G): N 113.307 113.307 110.395 2.912 RESID 580 (G): C 173.600 173.600 173.608 -0.008 RESID 580 (G): CA 46.106 46.106 45.059 1.048 RESID 580 (G): H 8.196 8.196 7.706 0.490 RESID 581 (E): N 116.623 116.623 118.267 -1.644 RESID 581 (E): HA 4.705 4.705 4.773 -0.068 RESID 581 (E): C 174.750 174.750 174.540 0.210 RESID 581 (E): CA 53.869 53.869 53.617 0.252 RESID 581 (E): CB 32.610 32.610 33.257 -0.647 RESID 581 (E): H 6.994 6.994 7.304 -0.310 RESID 582 (W): N 122.364 122.364 118.901 3.463 RESID 582 (W): HA 4.801 4.801 4.984 -0.183 RESID 582 (W): C 176.750 176.750 176.240 0.510 RESID 582 (W): CA 57.033 57.033 57.285 -0.252 RESID 582 (W): CB 28.857 28.857 31.283 -2.426 RESID 582 (W): H 8.841 8.841 8.476 0.365 RESID 583 (V): N 115.147 115.147 119.107 -3.960 RESID 583 (V): HA 5.116 5.116 5.033 0.083 RESID 583 (V): C 175.063 175.063 173.985 1.078 RESID 583 (V): CA 59.398 59.398 60.315 -0.917 RESID 583 (V): CB 36.769 36.769 36.461 0.308 RESID 583 (V): H 9.440 9.440 9.344 0.096 RESID 584 (W): N 123.710 123.710 125.616 -1.906 RESID 584 (W): HA 5.250 5.250 5.145 0.105 RESID 584 (W): C 176.436 176.436 174.776 1.660 RESID 584 (W): CA 54.401 54.401 54.910 -0.509 RESID 584 (W): CB 28.443 28.443 32.353 -3.910 RESID 584 (W): H 9.295 9.295 9.239 0.056 RESID 585 (K): N 122.031 122.031 123.403 -1.372 RESID 585 (K): HA 4.563 4.563 4.773 -0.210 RESID 585 (K): C 178.886 178.886 177.086 1.800 RESID 585 (K): CA 56.313 56.313 54.817 1.496 RESID 585 (K): CB 33.433 33.433 34.485 -1.052 RESID 585 (K): H 8.689 8.689 8.797 -0.108 RESID 586 (N): N 123.634 123.634 121.163 2.471 RESID 586 (N): HA 4.903 4.903 4.440 0.463 RESID 586 (N): C 176.043 176.043 173.876 2.167 RESID 586 (N): CA 54.702 54.702 54.246 0.456 RESID 586 (N): CB 37.052 37.052 37.788 -0.736 RESID 586 (N): H 8.830 8.830 9.102 -0.272 RESID 587 (T): N 114.536 114.536 113.967 0.569 RESID 587 (T): HA 5.482 5.482 5.196 0.286 RESID 587 (T): C 171.882 171.882 173.904 -2.022 RESID 587 (T): CA 63.252 63.252 62.121 1.131 RESID 587 (T): CB 73.106 73.106 71.099 2.007 RESID 587 (T): H 8.179 8.179 7.712 0.467 RESID 588 (I): N 120.751 120.751 121.510 -0.759 RESID 588 (I): HA 4.431 4.431 4.355 0.076 RESID 588 (I): C 171.550 171.550 172.864 -1.314 RESID 588 (I): CA 58.960 58.960 59.853 -0.893 RESID 588 (I): CB 43.352 43.352 41.361 1.991 RESID 588 (I): H 8.984 8.984 8.794 0.190 RESID 589 (E): N 125.535 125.535 127.713 -2.178 RESID 589 (E): HA 4.811 4.811 4.789 0.022 RESID 589 (E): C 175.587 175.587 174.420 1.167 RESID 589 (E): CA 54.161 54.161 54.051 0.110 RESID 589 (E): CB 31.623 31.623 30.944 0.679 RESID 589 (E): H 8.337 8.337 8.098 0.239 RESID 590 (V): N 126.684 126.684 124.269 2.415 RESID 590 (V): HA 3.987 3.987 4.322 -0.335 RESID 590 (V): C 176.078 176.078 175.782 0.296 RESID 590 (V): CA 61.574 61.574 61.216 0.358 RESID 590 (V): CB 33.828 33.828 35.295 -1.467 RESID 590 (V): H 9.013 9.013 8.665 0.348 RESID 591 (N): N 127.075 127.075 126.746 0.329 RESID 591 (N): HA 4.303 4.303 4.339 -0.036 RESID 591 (N): C 175.223 175.223 175.586 -0.363 RESID 591 (N): CA 54.048 54.048 54.356 -0.308 RESID 591 (N): CB 37.769 37.769 38.502 -0.733 RESID 591 (N): H 9.347 9.347 9.483 -0.136 RESID 592 (G): N 104.628 104.628 104.467 0.161 RESID 592 (G): C 172.842 172.842 174.209 -1.367 RESID 592 (G): CA 45.281 45.281 45.281 -0.000 RESID 592 (G): H 8.990 8.990 8.090 0.900 RESID 593 (K): N 120.387 120.387 119.705 0.682 RESID 593 (K): HA 4.187 4.187 4.646 -0.460 RESID 593 (K): C 173.344 173.344 175.135 -1.791 RESID 593 (K): CA 54.139 54.139 55.244 -1.105 RESID 593 (K): CB 34.946 34.946 34.676 0.270 RESID 593 (K): H 7.485 7.485 7.890 -0.405 RESID 594 (Y): N 119.730 119.730 119.525 0.205 RESID 594 (Y): HA 4.831 4.831 4.941 -0.110 RESID 594 (Y): C 173.851 173.851 175.618 -1.767 RESID 594 (Y): CA 56.928 56.928 57.513 -0.585 RESID 594 (Y): CB 37.574 37.574 41.190 -3.615 RESID 594 (Y): H 7.092 7.092 8.479 -1.387 RESID 595 (F): N 116.435 116.435 118.281 -1.846 RESID 595 (F): HA 5.038 5.038 4.766 0.272 RESID 595 (F): C 177.013 177.013 173.967 3.046 RESID 595 (F): CA 55.528 55.528 57.028 -1.500 RESID 595 (F): CB 45.398 45.398 44.182 1.216 RESID 595 (F): H 8.459 8.459 8.780 -0.321 RESID 596 (X): N 118.187 118.187 10000.000 -9881.810 RESID 596 (X): HA 6.064 6.064 9999.710 -9993.650 RESID 596 (X): CA 58.668 58.668 9998.530 -9939.860 RESID 596 (X): CB 32.486 32.486 10001.100 -9968.610 RESID 596 (X): H 9.113 9.113 9999.750 -9990.640 RESID 597 (S): N 118.403 118.403 119.414 -1.011 RESID 597 (S): HA 4.798 4.798 4.372 0.426 RESID 597 (S): C 179.336 179.336 176.555 2.781 RESID 597 (S): CA 60.633 60.633 61.639 -1.006 RESID 597 (S): CB 62.965 62.965 63.393 -0.428 RESID 597 (S): H 8.110 8.110 9.163 -1.053 RESID 598 (T): N 111.927 111.927 116.964 -5.037 RESID 598 (T): HA 3.991 3.991 4.053 -0.062 RESID 598 (T): C 178.244 178.244 176.204 2.040 RESID 598 (T): CA 64.766 64.766 65.806 -1.040 RESID 598 (T): CB 67.467 67.467 68.159 -0.692 RESID 598 (T): H 9.120 9.120 8.156 0.964 RESID 599 (X): N 117.596 117.596 10000.100 -9882.500 RESID 599 (X): HA 4.055 4.055 9999.020 -9994.960 RESID 599 (X): C 177.266 177.266 10001.400 -9824.130 RESID 599 (X): CA 63.602 63.602 10002.700 -9939.100 RESID 599 (X): CB 30.014 30.014 9997.770 -9967.760 RESID 599 (X): H 6.935 6.935 9998.880 -9991.950 RESID 600 (Y): N 119.532 119.532 120.836 -1.304 RESID 600 (Y): HA 3.597 3.597 4.111 -0.514 RESID 600 (Y): C 177.533 177.533 177.613 -0.080 RESID 600 (Y): CA 62.134 62.134 61.132 1.002 RESID 600 (Y): CB 39.421 39.421 38.241 1.180 RESID 600 (Y): H 8.396 8.396 8.814 -0.418 RESID 601 (X): N 117.457 117.457 9999.130 -9881.670 RESID 601 (X): HA 4.126 4.126 9998.690 -9994.560 RESID 601 (X): CA 60.119 60.119 10002.400 -9942.280 RESID 601 (X): CB 29.903 29.903 9999.010 -9969.110 RESID 601 (X): H 8.417 8.417 9998.890 -9990.470 RESID 602 (E): N 118.228 118.228 118.647 -0.419 RESID 602 (E): HA 4.081 4.081 4.197 -0.116 RESID 602 (E): C 177.912 177.912 177.441 0.471 RESID 602 (E): CA 58.160 58.160 58.059 0.101 RESID 602 (E): CB 29.733 29.733 29.679 0.054 RESID 602 (E): H 8.094 8.094 7.999 0.095 RESID 603 (T): N 111.252 111.252 111.616 -0.364 RESID 603 (T): HA 4.265 4.265 4.196 0.069 RESID 603 (T): C 175.279 175.279 174.323 0.956 RESID 603 (T): CA 63.116 63.116 61.209 1.907 RESID 603 (T): CB 69.801 69.801 69.073 0.728 RESID 603 (T): H 7.578 7.578 7.520 0.058 RESID 604 (S): N 117.291 117.291 115.558 1.733 RESID 604 (S): HA 4.221 4.221 4.115 0.106 RESID 604 (S): C 174.838 174.838 173.237 1.601 RESID 604 (S): CA 59.105 59.105 58.609 0.496 RESID 604 (S): CB 63.387 63.387 63.545 -0.158 RESID 604 (S): H 7.849 7.849 7.504 0.345 RESID 605 (Q): N 120.747 120.747 123.001 -2.254 RESID 605 (Q): C 175.801 175.801 173.608 2.193 RESID 605 (Q): CA 56.080 56.080 55.240 0.840 RESID 605 (Q): CB 28.926 28.926 30.436 -1.510 RESID 605 (Q): H 7.971 7.971 8.419 -0.448 N HA C CA CB H RESID 536 (E): 3.854 -0.134 0.906 1.922 0.454 1.116 RESID 537 (F): 0.766 -0.102 0.280 -0.790 -0.178 -0.135 RESID 538 (S): 3.454 -0.221 1.330 0.973 -2.224 0.606 RESID 539 (D): 1.225 -0.129 0.533 -0.027 -0.382 -0.112 RESID 540 (R): 1.197 -0.093 0.884 0.769 -0.478 -0.181 RESID 541 (S): -0.253 -0.275 -0.391 1.933 -0.722 0.406 RESID 542 (N): -1.136 0.223 -1.093 -1.129 0.583 -0.461 RESID 543 (E): -0.198 -0.008 -0.568 -0.023 0.704 -0.385 RESID 544 (L): 1.709 0.034 0.464 -0.235 -0.098 0.478 RESID 545 (E): 0.165 0.018 -0.345 -0.733 0.049 0.401 RESID 546 (I): 1.557 -0.130 0.296 -0.886 -0.110 0.283 RESID 547 (R): 1.030 0.046 -1.150 -0.613 0.315 0.750 RESID 548 (G): -1.070 ----- 0.559 0.362 ----- 0.097 RESID 549 (K): 0.778 0.096 -0.235 0.275 -0.695 -0.114 RESID 550 (Y): 0.347 -0.070 0.659 0.945 0.733 -0.292 RESID 551 (V): -2.579 0.204 1.038 -1.648 0.103 0.072 RESID 552 (V): 0.489 -0.176 0.658 0.847 0.044 0.273 RESID 553 (V): 1.941 -1.855 ----- 3.184 -3.478 -0.094 RESID 554 (P): ----- -0.279 0.698 0.077 0.409 ----- RESID 555 (E): -0.074 0.223 0.504 -0.403 1.087 0.212 RESID 556 (T): -2.742 -0.044 -0.084 -1.213 0.262 -0.560 RESID 557 (S): -2.068 0.144 1.256 0.663 1.075 -0.222 RESID 558 (Q): 3.308 0.246 1.910 -0.912 1.228 0.431 RESID 559 (D): -3.744 -0.258 -0.515 -0.094 -0.752 -0.225 RESID 560 (M): -3.734 0.133 0.916 0.201 1.627 -0.137 RESID 561 (A): 2.297 0.138 0.686 -0.583 1.425 -0.124 RESID 562 (F): -4.785 -0.089 -2.774 -0.858 -2.816 -0.504 RESID 563 (K): -2.961 -0.336 0.619 -0.827 -0.250 0.128 RESID 564 (X): -9875.170 -9994.290 -9822.090 -9938.910 -9967.690 -9991.010 RESID 565 (P): ----- -0.013 0.408 -0.413 1.294 ----- RESID 566 (I): -1.139 0.120 -1.175 0.154 0.193 0.260 RESID 567 (X): -9877.340 -9994.470 -9822.960 -9938.320 -9969.560 -9990.850 RESID 568 (K): -3.114 -0.023 0.122 0.386 -1.310 -0.160 RESID 569 (E): 2.388 -0.163 0.058 1.468 -1.283 0.672 RESID 570 (T): -1.330 -0.523 -0.426 0.408 0.346 -0.050 RESID 571 (V): 5.636 -0.786 -0.310 2.223 -1.094 -0.415 RESID 572 (T): -3.920 -0.127 0.172 -0.122 0.048 -0.339 RESID 573 (G): 0.072 ----- -1.077 1.470 ----- 0.426 RESID 574 (V): 1.004 0.070 -0.707 0.161 0.084 0.663 RESID 575 (Y): 1.121 -0.841 -0.275 0.420 -1.455 -0.291 RESID 576 (D): 2.639 -0.124 -1.251 -0.057 -0.635 0.166 RESID 577 (E): -0.756 -0.619 0.819 1.206 0.427 -0.241 RESID 578 (E): -2.201 -0.197 -0.424 0.975 -0.633 -0.297 RESID 579 (S): -1.339 -0.034 1.028 -0.244 0.517 -0.873 RESID 580 (G): 2.912 ----- -0.008 1.048 ----- 0.490 RESID 581 (E): -1.644 -0.068 0.210 0.252 -0.647 -0.310 RESID 582 (W): 3.463 -0.183 0.510 -0.252 -2.426 0.365 RESID 583 (V): -3.960 0.083 1.078 -0.917 0.308 0.096 RESID 584 (W): -1.906 0.105 1.660 -0.509 -3.910 0.056 RESID 585 (K): -1.372 -0.210 1.800 1.496 -1.052 -0.108 RESID 586 (N): 2.471 0.463 2.167 0.456 -0.736 -0.272 RESID 587 (T): 0.569 0.286 -2.022 1.131 2.007 0.467 RESID 588 (I): -0.759 0.076 -1.314 -0.893 1.991 0.190 RESID 589 (E): -2.178 0.022 1.167 0.110 0.679 0.239 RESID 590 (V): 2.415 -0.335 0.296 0.358 -1.467 0.348 RESID 591 (N): 0.329 -0.036 -0.363 -0.308 -0.733 -0.136 RESID 592 (G): 0.161 ----- -1.367 -0.000 ----- 0.900 RESID 593 (K): 0.682 -0.460 -1.791 -1.105 0.270 -0.405 RESID 594 (Y): 0.205 -0.110 -1.767 -0.585 -3.615 -1.387 RESID 595 (F): -1.846 0.272 3.046 -1.500 1.216 -0.321 RESID 596 (X): -9881.810 -9993.650 ----- -9939.860 -9968.610 -9990.640 RESID 597 (S): -1.011 0.426 2.781 -1.006 -0.428 -1.053 RESID 598 (T): -5.037 -0.062 2.040 -1.040 -0.692 0.964 RESID 599 (X): -9882.500 -9994.960 -9824.130 -9939.100 -9967.760 -9991.950 RESID 600 (Y): -1.304 -0.514 -0.080 1.002 1.180 -0.418 RESID 601 (X): -9881.670 -9994.560 ----- -9942.280 -9969.110 -9990.470 RESID 602 (E): -0.419 -0.116 0.471 0.101 0.054 0.095 RESID 603 (T): -0.364 0.069 0.956 1.907 0.728 0.058 RESID 604 (S): 1.733 0.106 1.601 0.496 -0.158 0.345 RESID 605 (Q): -2.254 ----- 2.193 0.840 -1.510 -0.448 DATA CS_STAT_INFO N RMS: 2679.011 ppm Count: 68 Average Difference: 726.614 +/- 2597.763 ppm DATA CS_STAT_INFO HA RMS: 2597.917 ppm Count: 74 Average Difference: 675.370 +/- 2525.719 ppm DATA CS_STAT_INFO C RMS: 2063.256 ppm Count: 68 Average Difference: 433.097 +/- 2032.287 ppm DATA CS_STAT_INFO CA RMS: 2637.721 ppm Count: 71 Average Difference: 699.832 +/- 2561.290 ppm DATA CS_STAT_INFO CB RMS: 2723.199 ppm Count: 67 Average Difference: 744.141 +/- 2639.325 ppm DATA CS_STAT_INFO HN RMS: 2709.186 ppm Count: 68 Average Difference: 734.617 +/- 2627.074 ppm ############################################################################ For conformer 9: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.349 0.116 RESID 535 (S): C 174.718 174.718 173.049 1.669 RESID 535 (S): CA 58.323 58.323 57.081 1.242 RESID 535 (S): CB 63.845 63.845 63.222 0.623 RESID 536 (E): N 122.899 122.899 123.170 -0.271 RESID 536 (E): HA 4.201 4.201 4.270 -0.069 RESID 536 (E): C 176.241 176.241 175.722 0.519 RESID 536 (E): CA 57.077 57.077 56.081 0.995 RESID 536 (E): CB 29.832 29.832 28.233 1.599 RESID 536 (E): H 8.638 8.638 8.520 0.118 RESID 537 (F): N 120.390 120.390 119.523 0.867 RESID 537 (F): HA 4.641 4.641 4.372 0.269 RESID 537 (F): C 176.005 176.005 176.661 -0.656 RESID 537 (F): CA 57.804 57.804 58.025 -0.221 RESID 537 (F): CB 39.450 39.450 38.565 0.885 RESID 537 (F): H 8.266 8.266 7.555 0.711 RESID 538 (S): N 117.148 117.148 115.592 1.556 RESID 538 (S): HA 4.399 4.399 4.519 -0.120 RESID 538 (S): C 174.167 174.167 175.365 -1.198 RESID 538 (S): CA 58.437 58.437 57.507 0.930 RESID 538 (S): CB 63.956 63.956 64.670 -0.714 RESID 538 (S): H 8.194 8.194 7.590 0.604 RESID 539 (D): N 122.404 122.404 118.645 3.759 RESID 539 (D): HA 4.586 4.586 4.603 -0.017 RESID 539 (D): C 176.496 176.496 176.562 -0.066 RESID 539 (D): CA 54.471 54.471 54.081 0.390 RESID 539 (D): CB 41.021 41.021 39.718 1.303 RESID 539 (D): H 8.333 8.333 8.763 -0.430 RESID 540 (R): N 121.337 121.337 118.828 2.509 RESID 540 (R): HA 4.363 4.363 4.250 0.113 RESID 540 (R): C 176.889 176.889 176.643 0.246 RESID 540 (R): CA 56.406 56.406 57.197 -0.791 RESID 540 (R): CB 30.365 30.365 30.632 -0.267 RESID 540 (R): H 8.293 8.293 8.258 0.035 RESID 541 (S): N 116.606 116.606 112.878 3.728 RESID 541 (S): HA 4.319 4.319 4.572 -0.253 RESID 541 (S): C 175.060 175.060 173.015 2.045 RESID 541 (S): CA 59.655 59.655 57.731 1.924 RESID 541 (S): CB 63.417 63.417 65.232 -1.815 RESID 541 (S): H 8.369 8.369 7.726 0.643 RESID 542 (N): N 120.759 120.759 120.239 0.520 RESID 542 (N): HA 4.700 4.700 5.003 -0.303 RESID 542 (N): C 175.903 175.903 175.509 0.394 RESID 542 (N): CA 53.788 53.788 52.811 0.977 RESID 542 (N): CB 38.728 38.728 38.505 0.223 RESID 542 (N): H 8.451 8.451 8.723 -0.272 RESID 543 (E): N 120.886 120.886 121.321 -0.435 RESID 543 (E): HA 3.991 3.991 3.988 0.003 RESID 543 (E): C 177.658 177.658 177.458 0.200 RESID 543 (E): CA 58.789 58.789 59.007 -0.218 RESID 543 (E): CB 29.754 29.754 29.606 0.148 RESID 543 (E): H 8.257 8.257 8.328 -0.071 RESID 544 (L): N 119.978 119.978 117.834 2.144 RESID 544 (L): HA 4.087 4.087 4.386 -0.299 RESID 544 (L): C 179.340 179.340 178.824 0.516 RESID 544 (L): CA 57.198 57.198 55.583 1.615 RESID 544 (L): CB 41.611 41.611 41.771 -0.160 RESID 544 (L): H 8.104 8.104 7.803 0.301 RESID 545 (E): N 120.432 120.432 121.080 -0.648 RESID 545 (E): HA 4.060 4.060 4.099 -0.039 RESID 545 (E): C 178.371 178.371 178.743 -0.372 RESID 545 (E): CA 58.243 58.243 59.165 -0.922 RESID 545 (E): CB 29.565 29.565 29.960 -0.396 RESID 545 (E): H 7.995 7.995 7.609 0.386 RESID 546 (I): N 119.751 119.751 118.172 1.579 RESID 546 (I): HA 3.624 3.624 3.819 -0.195 RESID 546 (I): C 178.857 178.857 177.950 0.907 RESID 546 (I): CA 63.839 63.839 64.507 -0.668 RESID 546 (I): CB 37.654 37.654 37.724 -0.070 RESID 546 (I): H 7.828 7.828 7.296 0.532 RESID 547 (R): N 120.304 120.304 119.058 1.246 RESID 547 (R): HA 4.357 4.357 4.209 0.148 RESID 547 (R): C 176.842 176.842 177.752 -0.910 RESID 547 (R): CA 57.875 57.875 58.471 -0.596 RESID 547 (R): CB 30.460 30.460 30.050 0.410 RESID 547 (R): H 8.313 8.313 8.368 -0.055 RESID 548 (G): N 104.777 104.777 104.729 0.048 RESID 548 (G): C 175.105 175.105 174.924 0.181 RESID 548 (G): CA 45.460 45.460 44.765 0.695 RESID 548 (G): H 7.823 7.823 7.377 0.446 RESID 549 (K): N 122.134 122.134 121.640 0.494 RESID 549 (K): HA 4.377 4.377 4.490 -0.113 RESID 549 (K): C 175.156 175.156 175.294 -0.138 RESID 549 (K): CA 57.373 57.373 56.006 1.367 RESID 549 (K): CB 32.147 32.147 33.069 -0.922 RESID 549 (K): H 7.257 7.257 7.498 -0.241 RESID 550 (Y): N 117.482 117.482 114.493 2.989 RESID 550 (Y): HA 5.758 5.758 5.674 0.084 RESID 550 (Y): C 174.650 174.650 174.107 0.543 RESID 550 (Y): CA 56.030 56.030 56.072 -0.042 RESID 550 (Y): CB 42.227 42.227 41.783 0.444 RESID 550 (Y): H 8.108 8.108 7.844 0.264 RESID 551 (V): N 117.964 117.964 113.616 4.348 RESID 551 (V): HA 4.459 4.459 4.507 -0.048 RESID 551 (V): C 174.974 174.974 174.336 0.638 RESID 551 (V): CA 60.038 60.038 60.837 -0.799 RESID 551 (V): CB 36.793 36.793 35.756 1.037 RESID 551 (V): H 8.549 8.549 8.479 0.070 RESID 552 (V): N 126.679 126.679 124.668 2.011 RESID 552 (V): HA 4.159 4.159 4.370 -0.211 RESID 552 (V): C 175.545 175.545 174.737 0.808 RESID 552 (V): CA 63.152 63.152 62.685 0.467 RESID 552 (V): CB 31.958 31.958 32.667 -0.709 RESID 552 (V): H 8.642 8.642 8.557 0.085 RESID 553 (V): N 129.744 129.744 128.196 1.548 RESID 553 (V): HA 2.459 2.459 4.100 -1.641 RESID 553 (V): CA 61.168 61.168 58.448 2.720 RESID 553 (V): CB 31.384 31.384 32.893 -1.509 RESID 553 (V): H 8.341 8.341 8.313 0.028 RESID 554 (P): HA 4.388 4.388 4.491 -0.103 RESID 554 (P): C 178.374 178.374 177.337 1.037 RESID 554 (P): CA 62.576 62.576 62.666 -0.090 RESID 554 (P): CB 32.755 32.755 32.319 0.436 RESID 555 (E): N 122.440 122.440 122.104 0.336 RESID 555 (E): HA 4.054 4.054 3.907 0.147 RESID 555 (E): C 176.757 176.757 177.521 -0.764 RESID 555 (E): CA 58.501 58.501 59.075 -0.574 RESID 555 (E): CB 29.413 29.413 29.000 0.413 RESID 555 (E): H 8.904 8.904 8.711 0.193 RESID 556 (T): N 104.703 104.703 113.338 -8.635 RESID 556 (T): HA 4.152 4.152 4.137 0.015 RESID 556 (T): C 175.161 175.161 175.047 0.114 RESID 556 (T): CA 61.379 61.379 64.089 -2.710 RESID 556 (T): CB 68.976 68.976 68.702 0.274 RESID 556 (T): H 7.160 7.160 7.900 -0.740 RESID 557 (S): N 116.705 116.705 117.879 -1.174 RESID 557 (S): HA 4.529 4.529 4.296 0.233 RESID 557 (S): C 175.325 175.325 175.681 -0.356 RESID 557 (S): CA 58.036 58.036 58.279 -0.243 RESID 557 (S): CB 63.214 63.214 62.752 0.462 RESID 557 (S): H 7.405 7.405 7.581 -0.176 RESID 558 (Q): N 127.356 127.356 127.451 -0.095 RESID 558 (Q): HA 4.169 4.169 4.076 0.093 RESID 558 (Q): C 176.491 176.491 176.695 -0.204 RESID 558 (Q): CA 57.594 57.594 58.490 -0.896 RESID 558 (Q): CB 28.773 28.773 28.863 -0.090 RESID 558 (Q): H 8.915 8.915 8.765 0.150 RESID 559 (D): N 116.840 116.840 117.177 -0.337 RESID 559 (D): HA 4.485 4.485 4.748 -0.263 RESID 559 (D): C 175.554 175.554 175.548 0.006 RESID 559 (D): CA 53.203 53.203 53.761 -0.558 RESID 559 (D): CB 40.526 40.526 41.097 -0.571 RESID 559 (D): H 8.275 8.275 8.611 -0.336 RESID 560 (M): N 112.866 112.866 115.537 -2.671 RESID 560 (M): HA 3.899 3.899 3.669 0.230 RESID 560 (M): C 175.044 175.044 174.299 0.745 RESID 560 (M): CA 56.400 56.400 56.028 0.372 RESID 560 (M): CB 30.933 30.933 29.980 0.953 RESID 560 (M): H 7.935 7.935 7.305 0.630 RESID 561 (A): N 122.207 122.207 119.840 2.367 RESID 561 (A): HA 5.911 5.911 5.836 0.075 RESID 561 (A): C 176.577 176.577 175.833 0.744 RESID 561 (A): CA 50.977 50.977 51.348 -0.371 RESID 561 (A): CB 23.287 23.287 22.260 1.027 RESID 561 (A): H 7.910 7.910 7.591 0.319 RESID 562 (F): N 117.027 117.027 123.030 -6.003 RESID 562 (F): HA 4.636 4.636 4.663 -0.027 RESID 562 (F): C 170.988 170.988 173.349 -2.361 RESID 562 (F): CA 56.230 56.230 57.309 -1.079 RESID 562 (F): CB 41.046 41.046 43.612 -2.566 RESID 562 (F): H 8.075 8.075 8.934 -0.859 RESID 563 (K): N 120.420 120.420 128.275 -7.855 RESID 563 (K): HA 4.500 4.500 4.301 0.199 RESID 563 (K): C 176.093 176.093 175.941 0.152 RESID 563 (K): CA 53.802 53.802 55.162 -1.360 RESID 563 (K): CB 33.679 33.679 32.258 1.421 RESID 563 (K): H 8.392 8.392 7.590 0.802 RESID 564 (X): N 132.535 132.535 10008.700 -9876.170 RESID 564 (X): HA 4.639 4.639 9998.980 -9994.340 RESID 564 (X): C 175.820 175.820 9998.210 -9822.390 RESID 564 (X): CA 57.545 57.545 9996.930 -9939.380 RESID 564 (X): CB 30.650 30.650 9997.550 -9966.900 RESID 564 (X): H 8.456 8.456 9999.330 -9990.870 RESID 565 (P): HA 4.380 4.380 4.294 0.086 RESID 565 (P): C 177.300 177.300 177.895 -0.595 RESID 565 (P): CA 64.393 64.393 65.132 -0.739 RESID 565 (P): CB 33.005 33.005 31.960 1.045 RESID 566 (I): N 118.529 118.529 117.566 0.963 RESID 566 (I): HA 4.131 4.131 3.902 0.229 RESID 566 (I): C 176.361 176.361 177.467 -1.106 RESID 566 (I): CA 63.699 63.699 63.909 -0.210 RESID 566 (I): CB 38.797 38.797 38.231 0.566 RESID 566 (I): H 8.528 8.528 8.022 0.506 RESID 567 (X): N 116.646 116.646 9993.930 -9877.280 RESID 567 (X): HA 4.932 4.932 9999.400 -9994.470 RESID 567 (X): C 176.175 176.175 9999.110 -9822.940 RESID 567 (X): CA 58.801 58.801 9997.160 -9938.360 RESID 567 (X): CB 31.243 31.243 10000.800 -9969.560 RESID 567 (X): H 7.770 7.770 9998.650 -9990.880 RESID 568 (K): N 116.867 116.867 119.664 -2.797 RESID 568 (K): HA 4.015 4.015 3.995 0.020 RESID 568 (K): C 175.290 175.290 174.947 0.343 RESID 568 (K): CA 57.874 57.874 57.453 0.422 RESID 568 (K): CB 28.635 28.635 29.555 -0.920 RESID 568 (K): H 8.038 8.038 8.342 -0.304 RESID 569 (E): N 120.683 120.683 118.188 2.495 RESID 569 (E): HA 4.472 4.472 4.619 -0.147 RESID 569 (E): C 175.851 175.851 175.762 0.089 RESID 569 (E): CA 56.201 56.201 54.766 1.435 RESID 569 (E): CB 31.343 31.343 32.914 -1.571 RESID 569 (E): H 8.380 8.380 7.697 0.683 RESID 570 (T): N 118.082 118.082 121.369 -3.287 RESID 570 (T): HA 4.378 4.378 4.614 -0.236 RESID 570 (T): C 174.070 174.070 174.069 0.001 RESID 570 (T): CA 63.174 63.174 62.825 0.349 RESID 570 (T): CB 69.853 69.853 69.362 0.491 RESID 570 (T): H 8.565 8.565 8.598 -0.033 RESID 571 (V): N 132.533 132.533 128.368 4.165 RESID 571 (V): HA 3.871 3.871 4.458 -0.587 RESID 571 (V): C 174.198 174.198 174.799 -0.601 RESID 571 (V): CA 62.070 62.070 60.309 1.762 RESID 571 (V): CB 31.930 31.930 34.269 -2.339 RESID 571 (V): H 8.740 8.740 9.046 -0.306 RESID 572 (T): N 116.229 116.229 120.207 -3.978 RESID 572 (T): HA 5.243 5.243 5.259 -0.016 RESID 572 (T): C 175.803 175.803 175.057 0.746 RESID 572 (T): CA 60.095 60.095 60.203 -0.108 RESID 572 (T): CB 70.889 70.889 71.524 -0.635 RESID 572 (T): H 8.089 8.089 8.268 -0.179 RESID 573 (G): N 110.544 110.544 111.298 -0.754 RESID 573 (G): C 172.769 172.769 173.881 -1.112 RESID 573 (G): CA 46.434 46.434 44.978 1.456 RESID 573 (G): H 8.871 8.871 8.587 0.284 RESID 574 (V): N 120.833 120.833 120.017 0.816 RESID 574 (V): HA 4.827 4.827 4.848 -0.021 RESID 574 (V): C 173.472 173.472 173.973 -0.501 RESID 574 (V): CA 60.001 60.001 59.141 0.860 RESID 574 (V): CB 35.639 35.639 35.722 -0.083 RESID 574 (V): H 9.473 9.473 8.853 0.620 RESID 575 (Y): N 126.796 126.796 125.479 1.317 RESID 575 (Y): HA 3.561 3.561 4.271 -0.710 RESID 575 (Y): C 174.622 174.622 174.947 -0.325 RESID 575 (Y): CA 58.232 58.232 58.460 -0.228 RESID 575 (Y): CB 37.264 37.264 38.583 -1.319 RESID 575 (Y): H 8.410 8.410 8.848 -0.438 RESID 576 (D): N 130.548 130.548 128.170 2.378 RESID 576 (D): HA 4.430 4.430 4.522 -0.092 RESID 576 (D): C 174.399 174.399 175.687 -1.288 RESID 576 (D): CA 52.509 52.509 52.019 0.490 RESID 576 (D): CB 42.012 42.012 42.193 -0.181 RESID 576 (D): H 8.228 8.228 8.212 0.016 RESID 577 (E): N 125.178 125.178 125.823 -0.645 RESID 577 (E): HA 3.579 3.579 4.102 -0.523 RESID 577 (E): C 178.103 178.103 177.193 0.910 RESID 577 (E): CA 58.707 58.707 57.793 0.914 RESID 577 (E): CB 29.510 29.510 28.876 0.634 RESID 577 (E): H 8.480 8.480 8.571 -0.091 RESID 578 (E): N 117.933 117.933 120.204 -2.271 RESID 578 (E): HA 3.969 3.969 4.188 -0.219 RESID 578 (E): C 177.632 177.632 178.024 -0.392 RESID 578 (E): CA 59.039 59.039 58.002 1.037 RESID 578 (E): CB 29.386 29.386 29.656 -0.270 RESID 578 (E): H 8.126 8.126 8.241 -0.115 RESID 579 (S): N 111.483 111.483 113.003 -1.520 RESID 579 (S): HA 4.343 4.343 4.419 -0.076 RESID 579 (S): C 176.070 176.070 175.338 0.732 RESID 579 (S): CA 58.557 58.557 58.721 -0.165 RESID 579 (S): CB 64.809 64.809 64.579 0.230 RESID 579 (S): H 7.510 7.510 8.374 -0.864 RESID 580 (G): N 113.307 113.307 110.529 2.778 RESID 580 (G): C 173.600 173.600 173.544 0.056 RESID 580 (G): CA 46.106 46.106 44.931 1.175 RESID 580 (G): H 8.196 8.196 7.937 0.259 RESID 581 (E): N 116.623 116.623 118.380 -1.757 RESID 581 (E): HA 4.705 4.705 4.731 -0.026 RESID 581 (E): C 174.750 174.750 174.440 0.310 RESID 581 (E): CA 53.869 53.869 53.643 0.226 RESID 581 (E): CB 32.610 32.610 33.541 -0.931 RESID 581 (E): H 6.994 6.994 7.299 -0.305 RESID 582 (W): N 122.364 122.364 118.831 3.533 RESID 582 (W): HA 4.801 4.801 5.007 -0.206 RESID 582 (W): C 176.750 176.750 176.353 0.397 RESID 582 (W): CA 57.033 57.033 57.311 -0.278 RESID 582 (W): CB 28.857 28.857 30.893 -2.036 RESID 582 (W): H 8.841 8.841 8.667 0.174 RESID 583 (V): N 115.147 115.147 119.494 -4.347 RESID 583 (V): HA 5.116 5.116 5.186 -0.070 RESID 583 (V): C 175.063 175.063 174.125 0.938 RESID 583 (V): CA 59.398 59.398 60.388 -0.990 RESID 583 (V): CB 36.769 36.769 37.134 -0.365 RESID 583 (V): H 9.440 9.440 9.365 0.075 RESID 584 (W): N 123.710 123.710 124.981 -1.271 RESID 584 (W): HA 5.250 5.250 5.192 0.058 RESID 584 (W): C 176.436 176.436 174.807 1.629 RESID 584 (W): CA 54.401 54.401 55.040 -0.639 RESID 584 (W): CB 28.443 28.443 31.701 -3.258 RESID 584 (W): H 9.295 9.295 9.219 0.076 RESID 585 (K): N 122.031 122.031 125.467 -3.436 RESID 585 (K): HA 4.563 4.563 4.634 -0.071 RESID 585 (K): C 178.886 178.886 177.382 1.504 RESID 585 (K): CA 56.313 56.313 56.133 0.180 RESID 585 (K): CB 33.433 33.433 34.164 -0.731 RESID 585 (K): H 8.689 8.689 8.826 -0.137 RESID 586 (N): N 123.634 123.634 120.557 3.077 RESID 586 (N): HA 4.903 4.903 4.479 0.424 RESID 586 (N): C 176.043 176.043 173.996 2.047 RESID 586 (N): CA 54.702 54.702 54.438 0.264 RESID 586 (N): CB 37.052 37.052 36.623 0.429 RESID 586 (N): H 8.830 8.830 8.983 -0.153 RESID 587 (T): N 114.536 114.536 114.915 -0.379 RESID 587 (T): HA 5.482 5.482 5.226 0.256 RESID 587 (T): C 171.882 171.882 173.734 -1.852 RESID 587 (T): CA 63.252 63.252 62.233 1.019 RESID 587 (T): CB 73.106 73.106 72.054 1.052 RESID 587 (T): H 8.179 8.179 7.764 0.415 RESID 588 (I): N 120.751 120.751 122.049 -1.298 RESID 588 (I): HA 4.431 4.431 4.453 -0.022 RESID 588 (I): C 171.550 171.550 172.951 -1.401 RESID 588 (I): CA 58.960 58.960 59.401 -0.441 RESID 588 (I): CB 43.352 43.352 41.702 1.651 RESID 588 (I): H 8.984 8.984 8.914 0.070 RESID 589 (E): N 125.535 125.535 127.974 -2.439 RESID 589 (E): HA 4.811 4.811 4.610 0.201 RESID 589 (E): C 175.587 175.587 174.344 1.243 RESID 589 (E): CA 54.161 54.161 53.929 0.232 RESID 589 (E): CB 31.623 31.623 30.985 0.638 RESID 589 (E): H 8.337 8.337 8.157 0.180 RESID 590 (V): N 126.684 126.684 125.499 1.185 RESID 590 (V): HA 3.987 3.987 4.313 -0.326 RESID 590 (V): C 176.078 176.078 175.210 0.868 RESID 590 (V): CA 61.574 61.574 61.108 0.466 RESID 590 (V): CB 33.828 33.828 34.797 -0.969 RESID 590 (V): H 9.013 9.013 8.786 0.227 RESID 591 (N): N 127.075 127.075 124.770 2.305 RESID 591 (N): HA 4.303 4.303 4.410 -0.107 RESID 591 (N): C 175.223 175.223 176.000 -0.777 RESID 591 (N): CA 54.048 54.048 53.723 0.325 RESID 591 (N): CB 37.769 37.769 37.888 -0.119 RESID 591 (N): H 9.347 9.347 9.278 0.069 RESID 592 (G): N 104.628 104.628 101.448 3.180 RESID 592 (G): C 172.842 172.842 174.028 -1.186 RESID 592 (G): CA 45.281 45.281 45.614 -0.333 RESID 592 (G): H 8.990 8.990 8.597 0.393 RESID 593 (K): N 120.387 120.387 119.590 0.797 RESID 593 (K): HA 4.187 4.187 4.553 -0.366 RESID 593 (K): C 173.344 173.344 174.904 -1.560 RESID 593 (K): CA 54.139 54.139 54.590 -0.451 RESID 593 (K): CB 34.946 34.946 35.403 -0.457 RESID 593 (K): H 7.485 7.485 7.797 -0.312 RESID 594 (Y): N 119.730 119.730 119.161 0.569 RESID 594 (Y): HA 4.831 4.831 4.760 0.071 RESID 594 (Y): C 173.851 173.851 175.384 -1.533 RESID 594 (Y): CA 56.928 56.928 57.438 -0.509 RESID 594 (Y): CB 37.574 37.574 40.223 -2.649 RESID 594 (Y): H 7.092 7.092 7.746 -0.654 RESID 595 (F): N 116.435 116.435 117.072 -0.637 RESID 595 (F): HA 5.038 5.038 4.840 0.198 RESID 595 (F): C 177.013 177.013 174.133 2.880 RESID 595 (F): CA 55.528 55.528 57.109 -1.581 RESID 595 (F): CB 45.398 45.398 44.431 0.967 RESID 595 (F): H 8.459 8.459 8.985 -0.526 RESID 596 (X): N 118.187 118.187 10000.700 -9882.510 RESID 596 (X): HA 6.064 6.064 9999.660 -9993.600 RESID 596 (X): CA 58.668 58.668 9998.380 -9939.710 RESID 596 (X): CB 32.486 32.486 10001.000 -9968.510 RESID 596 (X): H 9.113 9.113 9999.850 -9990.740 RESID 597 (S): N 118.403 118.403 121.740 -3.337 RESID 597 (S): HA 4.798 4.798 4.202 0.596 RESID 597 (S): C 179.336 179.336 176.568 2.768 RESID 597 (S): CA 60.633 60.633 62.168 -1.535 RESID 597 (S): CB 62.965 62.965 63.444 -0.479 RESID 597 (S): H 8.110 8.110 9.097 -0.987 RESID 598 (T): N 111.927 111.927 115.401 -3.474 RESID 598 (T): HA 3.991 3.991 4.113 -0.122 RESID 598 (T): C 178.244 178.244 175.879 2.365 RESID 598 (T): CA 64.766 64.766 65.198 -0.432 RESID 598 (T): CB 67.467 67.467 68.423 -0.956 RESID 598 (T): H 9.120 9.120 8.512 0.608 RESID 599 (X): N 117.596 117.596 9999.420 -9881.820 RESID 599 (X): HA 4.055 4.055 9999.140 -9995.080 RESID 599 (X): C 177.266 177.266 10001.200 -9823.930 RESID 599 (X): CA 63.602 63.602 10001.900 -9938.300 RESID 599 (X): CB 30.014 30.014 9998.100 -9968.090 RESID 599 (X): H 6.935 6.935 9998.570 -9991.640 RESID 600 (Y): N 119.532 119.532 121.505 -1.973 RESID 600 (Y): HA 3.597 3.597 3.972 -0.375 RESID 600 (Y): C 177.533 177.533 176.939 0.594 RESID 600 (Y): CA 62.134 62.134 61.958 0.176 RESID 600 (Y): CB 39.421 39.421 38.248 1.173 RESID 600 (Y): H 8.396 8.396 9.005 -0.609 RESID 601 (X): N 117.457 117.457 9999.340 -9881.880 RESID 601 (X): HA 4.126 4.126 9998.730 -9994.600 RESID 601 (X): CA 60.119 60.119 10002.700 -9942.580 RESID 601 (X): CB 29.903 29.903 9999.000 -9969.100 RESID 601 (X): H 8.417 8.417 9998.880 -9990.460 RESID 602 (E): N 118.228 118.228 117.924 0.304 RESID 602 (E): HA 4.081 4.081 4.162 -0.081 RESID 602 (E): C 177.912 177.912 177.664 0.248 RESID 602 (E): CA 58.160 58.160 58.678 -0.518 RESID 602 (E): CB 29.733 29.733 29.395 0.338 RESID 602 (E): H 8.094 8.094 7.994 0.100 RESID 603 (T): N 111.252 111.252 113.863 -2.611 RESID 603 (T): HA 4.265 4.265 4.227 0.038 RESID 603 (T): C 175.279 175.279 174.140 1.139 RESID 603 (T): CA 63.116 63.116 62.996 0.120 RESID 603 (T): CB 69.801 69.801 69.493 0.308 RESID 603 (T): H 7.578 7.578 7.361 0.217 RESID 604 (S): N 117.291 117.291 113.954 3.337 RESID 604 (S): HA 4.221 4.221 4.075 0.146 RESID 604 (S): C 174.838 174.838 173.547 1.291 RESID 604 (S): CA 59.105 59.105 59.497 -0.392 RESID 604 (S): CB 63.387 63.387 62.125 1.262 RESID 604 (S): H 7.849 7.849 7.991 -0.142 RESID 605 (Q): N 120.747 120.747 117.041 3.706 RESID 605 (Q): C 175.801 175.801 174.893 0.908 RESID 605 (Q): CA 56.080 56.080 56.127 -0.047 RESID 605 (Q): CB 28.926 28.926 28.936 -0.010 RESID 605 (Q): H 7.971 7.971 7.856 0.115 N HA C CA CB H RESID 536 (E): -0.271 -0.069 0.519 0.995 1.599 0.118 RESID 537 (F): 0.867 0.269 -0.656 -0.221 0.885 0.711 RESID 538 (S): 1.556 -0.120 -1.198 0.930 -0.714 0.604 RESID 539 (D): 3.759 -0.017 -0.066 0.390 1.303 -0.430 RESID 540 (R): 2.509 0.113 0.246 -0.791 -0.267 0.035 RESID 541 (S): 3.728 -0.253 2.045 1.924 -1.815 0.643 RESID 542 (N): 0.520 -0.303 0.394 0.977 0.223 -0.272 RESID 543 (E): -0.435 0.003 0.200 -0.218 0.148 -0.071 RESID 544 (L): 2.144 -0.299 0.516 1.615 -0.160 0.301 RESID 545 (E): -0.648 -0.039 -0.372 -0.922 -0.396 0.386 RESID 546 (I): 1.579 -0.195 0.907 -0.668 -0.070 0.532 RESID 547 (R): 1.246 0.148 -0.910 -0.596 0.410 -0.055 RESID 548 (G): 0.048 ----- 0.181 0.695 ----- 0.446 RESID 549 (K): 0.494 -0.113 -0.138 1.367 -0.922 -0.241 RESID 550 (Y): 2.989 0.084 0.543 -0.042 0.444 0.264 RESID 551 (V): 4.348 -0.048 0.638 -0.799 1.037 0.070 RESID 552 (V): 2.011 -0.211 0.808 0.467 -0.709 0.085 RESID 553 (V): 1.548 -1.641 ----- 2.720 -1.509 0.028 RESID 554 (P): ----- -0.103 1.037 -0.090 0.436 ----- RESID 555 (E): 0.336 0.147 -0.764 -0.574 0.413 0.193 RESID 556 (T): -8.635 0.015 0.114 -2.710 0.274 -0.740 RESID 557 (S): -1.174 0.233 -0.356 -0.243 0.462 -0.176 RESID 558 (Q): -0.095 0.093 -0.204 -0.896 -0.090 0.150 RESID 559 (D): -0.337 -0.263 0.006 -0.558 -0.571 -0.336 RESID 560 (M): -2.671 0.230 0.745 0.372 0.953 0.630 RESID 561 (A): 2.367 0.075 0.744 -0.371 1.027 0.319 RESID 562 (F): -6.003 -0.027 -2.361 -1.079 -2.566 -0.859 RESID 563 (K): -7.855 0.199 0.152 -1.360 1.421 0.802 RESID 564 (X): -9876.170 -9994.340 -9822.390 -9939.380 -9966.900 -9990.870 RESID 565 (P): ----- 0.086 -0.595 -0.739 1.045 ----- RESID 566 (I): 0.963 0.229 -1.106 -0.210 0.566 0.506 RESID 567 (X): -9877.280 -9994.470 -9822.940 -9938.360 -9969.560 -9990.880 RESID 568 (K): -2.797 0.020 0.343 0.422 -0.920 -0.304 RESID 569 (E): 2.495 -0.147 0.089 1.435 -1.571 0.683 RESID 570 (T): -3.287 -0.236 0.001 0.349 0.491 -0.033 RESID 571 (V): 4.165 -0.587 -0.601 1.762 -2.339 -0.306 RESID 572 (T): -3.978 -0.016 0.746 -0.108 -0.635 -0.179 RESID 573 (G): -0.754 ----- -1.112 1.456 ----- 0.284 RESID 574 (V): 0.816 -0.021 -0.501 0.860 -0.083 0.620 RESID 575 (Y): 1.317 -0.710 -0.325 -0.228 -1.319 -0.438 RESID 576 (D): 2.378 -0.092 -1.288 0.490 -0.181 0.016 RESID 577 (E): -0.645 -0.523 0.910 0.914 0.634 -0.091 RESID 578 (E): -2.271 -0.219 -0.392 1.037 -0.270 -0.115 RESID 579 (S): -1.520 -0.076 0.732 -0.165 0.230 -0.864 RESID 580 (G): 2.778 ----- 0.056 1.175 ----- 0.259 RESID 581 (E): -1.757 -0.026 0.310 0.226 -0.931 -0.305 RESID 582 (W): 3.533 -0.206 0.397 -0.278 -2.036 0.174 RESID 583 (V): -4.347 -0.070 0.938 -0.990 -0.365 0.075 RESID 584 (W): -1.271 0.058 1.629 -0.639 -3.258 0.076 RESID 585 (K): -3.436 -0.071 1.504 0.180 -0.731 -0.137 RESID 586 (N): 3.077 0.424 2.047 0.264 0.429 -0.153 RESID 587 (T): -0.379 0.256 -1.852 1.019 1.052 0.415 RESID 588 (I): -1.298 -0.022 -1.401 -0.441 1.651 0.070 RESID 589 (E): -2.439 0.201 1.243 0.232 0.638 0.180 RESID 590 (V): 1.185 -0.326 0.868 0.466 -0.969 0.227 RESID 591 (N): 2.305 -0.107 -0.777 0.325 -0.119 0.069 RESID 592 (G): 3.180 ----- -1.186 -0.333 ----- 0.393 RESID 593 (K): 0.797 -0.366 -1.560 -0.451 -0.457 -0.312 RESID 594 (Y): 0.569 0.071 -1.533 -0.509 -2.649 -0.654 RESID 595 (F): -0.637 0.198 2.880 -1.581 0.967 -0.526 RESID 596 (X): -9882.510 -9993.600 ----- -9939.710 -9968.510 -9990.740 RESID 597 (S): -3.337 0.596 2.768 -1.535 -0.479 -0.987 RESID 598 (T): -3.474 -0.122 2.365 -0.432 -0.956 0.608 RESID 599 (X): -9881.820 -9995.080 -9823.930 -9938.300 -9968.090 -9991.640 RESID 600 (Y): -1.973 -0.375 0.594 0.176 1.173 -0.609 RESID 601 (X): -9881.880 -9994.600 ----- -9942.580 -9969.100 -9990.460 RESID 602 (E): 0.304 -0.081 0.248 -0.518 0.338 0.100 RESID 603 (T): -2.611 0.038 1.139 0.120 0.308 0.217 RESID 604 (S): 3.337 0.146 1.291 -0.392 1.262 -0.142 RESID 605 (Q): 3.706 ----- 0.908 -0.047 -0.010 0.115 DATA CS_STAT_INFO N RMS: 2679.075 ppm Count: 68 Average Difference: 726.486 +/- 2597.866 ppm DATA CS_STAT_INFO HA RMS: 2597.926 ppm Count: 74 Average Difference: 675.347 +/- 2525.734 ppm DATA CS_STAT_INFO C RMS: 2063.261 ppm Count: 68 Average Difference: 433.162 +/- 2032.278 ppm DATA CS_STAT_INFO CA RMS: 2637.714 ppm Count: 71 Average Difference: 699.908 +/- 2561.261 ppm DATA CS_STAT_INFO CB RMS: 2723.168 ppm Count: 67 Average Difference: 744.027 +/- 2639.325 ppm DATA CS_STAT_INFO HN RMS: 2709.168 ppm Count: 68 Average Difference: 734.596 +/- 2627.062 ppm ############################################################################ For conformer 10: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.449 0.016 RESID 535 (S): C 174.718 174.718 174.457 0.261 RESID 535 (S): CA 58.323 58.323 58.097 0.226 RESID 535 (S): CB 63.845 63.845 64.175 -0.330 RESID 536 (E): N 122.899 122.899 124.187 -1.288 RESID 536 (E): HA 4.201 4.201 4.244 -0.043 RESID 536 (E): C 176.241 176.241 176.562 -0.321 RESID 536 (E): CA 57.077 57.077 56.190 0.887 RESID 536 (E): CB 29.832 29.832 30.147 -0.315 RESID 536 (E): H 8.638 8.638 8.413 0.225 RESID 537 (F): N 120.390 120.390 120.876 -0.486 RESID 537 (F): HA 4.641 4.641 4.853 -0.212 RESID 537 (F): C 176.005 176.005 175.502 0.503 RESID 537 (F): CA 57.804 57.804 57.483 0.320 RESID 537 (F): CB 39.450 39.450 39.737 -0.287 RESID 537 (F): H 8.266 8.266 8.057 0.209 RESID 538 (S): N 117.148 117.148 116.922 0.226 RESID 538 (S): HA 4.399 4.399 4.529 -0.130 RESID 538 (S): C 174.167 174.167 174.762 -0.595 RESID 538 (S): CA 58.437 58.437 57.653 0.784 RESID 538 (S): CB 63.956 63.956 64.073 -0.117 RESID 538 (S): H 8.194 8.194 8.338 -0.144 RESID 539 (D): N 122.404 122.404 123.398 -0.994 RESID 539 (D): HA 4.586 4.586 4.772 -0.186 RESID 539 (D): C 176.496 176.496 175.472 1.024 RESID 539 (D): CA 54.471 54.471 54.211 0.260 RESID 539 (D): CB 41.021 41.021 39.700 1.321 RESID 539 (D): H 8.333 8.333 8.572 -0.239 RESID 540 (R): N 121.337 121.337 122.232 -0.895 RESID 540 (R): HA 4.363 4.363 4.292 0.071 RESID 540 (R): C 176.889 176.889 175.786 1.103 RESID 540 (R): CA 56.406 56.406 56.793 -0.387 RESID 540 (R): CB 30.365 30.365 31.134 -0.769 RESID 540 (R): H 8.293 8.293 7.859 0.434 RESID 541 (S): N 116.606 116.606 118.183 -1.577 RESID 541 (S): HA 4.319 4.319 4.681 -0.362 RESID 541 (S): C 175.060 175.060 175.004 0.056 RESID 541 (S): CA 59.655 59.655 56.438 3.216 RESID 541 (S): CB 63.417 63.417 64.589 -1.172 RESID 541 (S): H 8.369 8.369 8.305 0.064 RESID 542 (N): N 120.759 120.759 124.458 -3.699 RESID 542 (N): HA 4.700 4.700 4.516 0.184 RESID 542 (N): C 175.903 175.903 176.926 -1.023 RESID 542 (N): CA 53.788 53.788 55.224 -1.436 RESID 542 (N): CB 38.728 38.728 38.504 0.224 RESID 542 (N): H 8.451 8.451 8.981 -0.530 RESID 543 (E): N 120.886 120.886 120.662 0.224 RESID 543 (E): HA 3.991 3.991 3.943 0.048 RESID 543 (E): C 177.658 177.658 178.191 -0.533 RESID 543 (E): CA 58.789 58.789 59.084 -0.294 RESID 543 (E): CB 29.754 29.754 29.381 0.372 RESID 543 (E): H 8.257 8.257 7.671 0.586 RESID 544 (L): N 119.978 119.978 117.552 2.426 RESID 544 (L): HA 4.087 4.087 4.132 -0.045 RESID 544 (L): C 179.340 179.340 178.587 0.753 RESID 544 (L): CA 57.198 57.198 56.934 0.264 RESID 544 (L): CB 41.611 41.611 41.673 -0.062 RESID 544 (L): H 8.104 8.104 7.510 0.594 RESID 545 (E): N 120.432 120.432 120.007 0.425 RESID 545 (E): HA 4.060 4.060 4.107 -0.047 RESID 545 (E): C 178.371 178.371 179.354 -0.983 RESID 545 (E): CA 58.243 58.243 59.001 -0.758 RESID 545 (E): CB 29.565 29.565 29.802 -0.237 RESID 545 (E): H 7.995 7.995 7.262 0.733 RESID 546 (I): N 119.751 119.751 120.313 -0.562 RESID 546 (I): HA 3.624 3.624 3.765 -0.141 RESID 546 (I): C 178.857 178.857 178.148 0.709 RESID 546 (I): CA 63.839 63.839 63.607 0.232 RESID 546 (I): CB 37.654 37.654 36.621 1.033 RESID 546 (I): H 7.828 7.828 8.013 -0.185 RESID 547 (R): N 120.304 120.304 119.234 1.070 RESID 547 (R): HA 4.357 4.357 4.148 0.209 RESID 547 (R): C 176.842 176.842 178.370 -1.528 RESID 547 (R): CA 57.875 57.875 58.907 -1.032 RESID 547 (R): CB 30.460 30.460 29.889 0.571 RESID 547 (R): H 8.313 8.313 7.666 0.647 RESID 548 (G): N 104.777 104.777 106.006 -1.229 RESID 548 (G): C 175.105 175.105 174.781 0.324 RESID 548 (G): CA 45.460 45.460 44.931 0.529 RESID 548 (G): H 7.823 7.823 7.524 0.299 RESID 549 (K): N 122.134 122.134 122.577 -0.443 RESID 549 (K): HA 4.377 4.377 4.347 0.030 RESID 549 (K): C 175.156 175.156 175.264 -0.108 RESID 549 (K): CA 57.373 57.373 56.272 1.101 RESID 549 (K): CB 32.147 32.147 33.189 -1.042 RESID 549 (K): H 7.257 7.257 7.532 -0.275 RESID 550 (Y): N 117.482 117.482 118.886 -1.404 RESID 550 (Y): HA 5.758 5.758 5.769 -0.011 RESID 550 (Y): C 174.650 174.650 174.003 0.647 RESID 550 (Y): CA 56.030 56.030 54.812 1.218 RESID 550 (Y): CB 42.227 42.227 41.620 0.607 RESID 550 (Y): H 8.108 8.108 8.169 -0.061 RESID 551 (V): N 117.964 117.964 113.783 4.181 RESID 551 (V): HA 4.459 4.459 4.435 0.024 RESID 551 (V): C 174.974 174.974 174.375 0.599 RESID 551 (V): CA 60.038 60.038 61.522 -1.484 RESID 551 (V): CB 36.793 36.793 35.695 1.098 RESID 551 (V): H 8.549 8.549 8.188 0.361 RESID 552 (V): N 126.679 126.679 125.188 1.491 RESID 552 (V): HA 4.159 4.159 4.286 -0.127 RESID 552 (V): C 175.545 175.545 175.123 0.422 RESID 552 (V): CA 63.152 63.152 61.937 1.215 RESID 552 (V): CB 31.958 31.958 32.605 -0.646 RESID 552 (V): H 8.642 8.642 8.353 0.289 RESID 553 (V): N 129.744 129.744 128.679 1.065 RESID 553 (V): HA 2.459 2.459 4.333 -1.874 RESID 553 (V): CA 61.168 61.168 58.511 2.657 RESID 553 (V): CB 31.384 31.384 33.923 -2.539 RESID 553 (V): H 8.341 8.341 8.338 0.003 RESID 554 (P): HA 4.388 4.388 4.742 -0.354 RESID 554 (P): C 178.374 178.374 177.470 0.904 RESID 554 (P): CA 62.576 62.576 62.093 0.483 RESID 554 (P): CB 32.755 32.755 33.042 -0.287 RESID 555 (E): N 122.440 122.440 121.977 0.463 RESID 555 (E): HA 4.054 4.054 3.833 0.221 RESID 555 (E): C 176.757 176.757 178.466 -1.709 RESID 555 (E): CA 58.501 58.501 59.554 -1.053 RESID 555 (E): CB 29.413 29.413 29.267 0.146 RESID 555 (E): H 8.904 8.904 8.975 -0.071 RESID 556 (T): N 104.703 104.703 116.772 -12.069 RESID 556 (T): HA 4.152 4.152 4.064 0.088 RESID 556 (T): C 175.161 175.161 175.620 -0.459 RESID 556 (T): CA 61.379 61.379 64.555 -3.176 RESID 556 (T): CB 68.976 68.976 68.551 0.425 RESID 556 (T): H 7.160 7.160 8.330 -1.170 RESID 557 (S): N 116.705 116.705 116.295 0.410 RESID 557 (S): HA 4.529 4.529 4.196 0.333 RESID 557 (S): C 175.325 175.325 175.514 -0.189 RESID 557 (S): CA 58.036 58.036 60.461 -2.425 RESID 557 (S): CB 63.214 63.214 63.299 -0.085 RESID 557 (S): H 7.405 7.405 7.642 -0.237 RESID 558 (Q): N 127.356 127.356 119.823 7.533 RESID 558 (Q): HA 4.169 4.169 3.947 0.222 RESID 558 (Q): C 176.491 176.491 175.316 1.175 RESID 558 (Q): CA 57.594 57.594 58.447 -0.853 RESID 558 (Q): CB 28.773 28.773 27.572 1.201 RESID 558 (Q): H 8.915 8.915 8.117 0.798 RESID 559 (D): N 116.840 116.840 118.225 -1.385 RESID 559 (D): HA 4.485 4.485 4.836 -0.351 RESID 559 (D): C 175.554 175.554 175.294 0.260 RESID 559 (D): CA 53.203 53.203 53.535 -0.332 RESID 559 (D): CB 40.526 40.526 42.047 -1.521 RESID 559 (D): H 8.275 8.275 7.984 0.291 RESID 560 (M): N 112.866 112.866 115.850 -2.984 RESID 560 (M): HA 3.899 3.899 3.592 0.307 RESID 560 (M): C 175.044 175.044 174.298 0.746 RESID 560 (M): CA 56.400 56.400 56.253 0.147 RESID 560 (M): CB 30.933 30.933 29.648 1.285 RESID 560 (M): H 7.935 7.935 7.601 0.334 RESID 561 (A): N 122.207 122.207 119.882 2.325 RESID 561 (A): HA 5.911 5.911 5.940 -0.029 RESID 561 (A): C 176.577 176.577 175.789 0.788 RESID 561 (A): CA 50.977 50.977 51.499 -0.522 RESID 561 (A): CB 23.287 23.287 22.294 0.993 RESID 561 (A): H 7.910 7.910 7.767 0.143 RESID 562 (F): N 117.027 117.027 122.726 -5.699 RESID 562 (F): HA 4.636 4.636 4.792 -0.156 RESID 562 (F): C 170.988 170.988 173.037 -2.049 RESID 562 (F): CA 56.230 56.230 56.461 -0.231 RESID 562 (F): CB 41.046 41.046 43.287 -2.241 RESID 562 (F): H 8.075 8.075 8.606 -0.531 RESID 563 (K): N 120.420 120.420 125.064 -4.644 RESID 563 (K): HA 4.500 4.500 4.562 -0.062 RESID 563 (K): C 176.093 176.093 175.730 0.363 RESID 563 (K): CA 53.802 53.802 54.364 -0.562 RESID 563 (K): CB 33.679 33.679 32.550 1.129 RESID 563 (K): H 8.392 8.392 7.020 1.372 RESID 564 (X): N 132.535 132.535 10008.600 -9876.060 RESID 564 (X): HA 4.639 4.639 9998.980 -9994.340 RESID 564 (X): C 175.820 175.820 9997.670 -9821.850 RESID 564 (X): CA 57.545 57.545 9997.090 -9939.540 RESID 564 (X): CB 30.650 30.650 9998.010 -9967.360 RESID 564 (X): H 8.456 8.456 9999.410 -9990.950 RESID 565 (P): HA 4.380 4.380 4.310 0.070 RESID 565 (P): C 177.300 177.300 176.599 0.701 RESID 565 (P): CA 64.393 64.393 64.599 -0.206 RESID 565 (P): CB 33.005 33.005 31.929 1.076 RESID 566 (I): N 118.529 118.529 117.035 1.494 RESID 566 (I): HA 4.131 4.131 3.993 0.138 RESID 566 (I): C 176.361 176.361 177.636 -1.275 RESID 566 (I): CA 63.699 63.699 63.170 0.529 RESID 566 (I): CB 38.797 38.797 38.547 0.250 RESID 566 (I): H 8.528 8.528 7.934 0.594 RESID 567 (X): N 116.646 116.646 9994.120 -9877.470 RESID 567 (X): HA 4.932 4.932 9999.430 -9994.500 RESID 567 (X): C 176.175 176.175 9999.120 -9822.950 RESID 567 (X): CA 58.801 58.801 9997.120 -9938.320 RESID 567 (X): CB 31.243 31.243 10000.600 -9969.360 RESID 567 (X): H 7.770 7.770 9998.670 -9990.900 RESID 568 (K): N 116.867 116.867 119.419 -2.552 RESID 568 (K): HA 4.015 4.015 4.016 -0.001 RESID 568 (K): C 175.290 175.290 175.239 0.051 RESID 568 (K): CA 57.874 57.874 57.412 0.462 RESID 568 (K): CB 28.635 28.635 29.569 -0.934 RESID 568 (K): H 8.038 8.038 8.324 -0.286 RESID 569 (E): N 120.683 120.683 118.420 2.263 RESID 569 (E): HA 4.472 4.472 4.609 -0.137 RESID 569 (E): C 175.851 175.851 175.789 0.062 RESID 569 (E): CA 56.201 56.201 54.691 1.510 RESID 569 (E): CB 31.343 31.343 32.563 -1.220 RESID 569 (E): H 8.380 8.380 7.644 0.736 RESID 570 (T): N 118.082 118.082 118.253 -0.171 RESID 570 (T): HA 4.378 4.378 4.887 -0.509 RESID 570 (T): C 174.070 174.070 174.860 -0.790 RESID 570 (T): CA 63.174 63.174 63.183 -0.009 RESID 570 (T): CB 69.853 69.853 69.626 0.227 RESID 570 (T): H 8.565 8.565 8.555 0.010 RESID 571 (V): N 132.533 132.533 127.296 5.237 RESID 571 (V): HA 3.871 3.871 4.668 -0.797 RESID 571 (V): C 174.198 174.198 174.002 0.196 RESID 571 (V): CA 62.070 62.070 59.974 2.096 RESID 571 (V): CB 31.930 31.930 35.309 -3.378 RESID 571 (V): H 8.740 8.740 9.023 -0.283 RESID 572 (T): N 116.229 116.229 120.746 -4.517 RESID 572 (T): HA 5.243 5.243 5.515 -0.272 RESID 572 (T): C 175.803 175.803 174.602 1.201 RESID 572 (T): CA 60.095 60.095 59.480 0.615 RESID 572 (T): CB 70.889 70.889 72.033 -1.144 RESID 572 (T): H 8.089 8.089 8.264 -0.175 RESID 573 (G): N 110.544 110.544 111.868 -1.324 RESID 573 (G): C 172.769 172.769 174.187 -1.418 RESID 573 (G): CA 46.434 46.434 44.960 1.474 RESID 573 (G): H 8.871 8.871 8.353 0.518 RESID 574 (V): N 120.833 120.833 118.162 2.671 RESID 574 (V): HA 4.827 4.827 4.676 0.151 RESID 574 (V): C 173.472 173.472 173.845 -0.373 RESID 574 (V): CA 60.001 60.001 60.222 -0.221 RESID 574 (V): CB 35.639 35.639 35.558 0.081 RESID 574 (V): H 9.473 9.473 8.693 0.780 RESID 575 (Y): N 126.796 126.796 124.296 2.500 RESID 575 (Y): HA 3.561 3.561 4.930 -1.369 RESID 575 (Y): C 174.622 174.622 175.268 -0.646 RESID 575 (Y): CA 58.232 58.232 58.490 -0.258 RESID 575 (Y): CB 37.264 37.264 39.472 -2.208 RESID 575 (Y): H 8.410 8.410 8.735 -0.325 RESID 576 (D): N 130.548 130.548 126.962 3.586 RESID 576 (D): HA 4.430 4.430 4.605 -0.175 RESID 576 (D): C 174.399 174.399 175.543 -1.144 RESID 576 (D): CA 52.509 52.509 52.727 -0.218 RESID 576 (D): CB 42.012 42.012 42.660 -0.648 RESID 576 (D): H 8.228 8.228 8.288 -0.060 RESID 577 (E): N 125.178 125.178 125.015 0.163 RESID 577 (E): HA 3.579 3.579 4.192 -0.613 RESID 577 (E): C 178.103 178.103 177.254 0.849 RESID 577 (E): CA 58.707 58.707 57.227 1.480 RESID 577 (E): CB 29.510 29.510 29.145 0.365 RESID 577 (E): H 8.480 8.480 8.689 -0.209 RESID 578 (E): N 117.933 117.933 119.855 -1.922 RESID 578 (E): HA 3.969 3.969 4.236 -0.267 RESID 578 (E): C 177.632 177.632 177.939 -0.307 RESID 578 (E): CA 59.039 59.039 57.839 1.200 RESID 578 (E): CB 29.386 29.386 30.015 -0.629 RESID 578 (E): H 8.126 8.126 8.314 -0.188 RESID 579 (S): N 111.483 111.483 112.561 -1.078 RESID 579 (S): HA 4.343 4.343 4.495 -0.152 RESID 579 (S): C 176.070 176.070 174.399 1.671 RESID 579 (S): CA 58.557 58.557 58.272 0.285 RESID 579 (S): CB 64.809 64.809 64.487 0.322 RESID 579 (S): H 7.510 7.510 8.295 -0.785 RESID 580 (G): N 113.307 113.307 109.507 3.800 RESID 580 (G): C 173.600 173.600 173.599 0.001 RESID 580 (G): CA 46.106 46.106 44.734 1.372 RESID 580 (G): H 8.196 8.196 7.844 0.352 RESID 581 (E): N 116.623 116.623 118.055 -1.432 RESID 581 (E): HA 4.705 4.705 4.432 0.273 RESID 581 (E): C 174.750 174.750 174.560 0.190 RESID 581 (E): CA 53.869 53.869 53.523 0.346 RESID 581 (E): CB 32.610 32.610 32.614 -0.004 RESID 581 (E): H 6.994 6.994 7.918 -0.924 RESID 582 (W): N 122.364 122.364 118.171 4.193 RESID 582 (W): HA 4.801 4.801 5.069 -0.268 RESID 582 (W): C 176.750 176.750 176.065 0.685 RESID 582 (W): CA 57.033 57.033 56.601 0.432 RESID 582 (W): CB 28.857 28.857 31.039 -2.182 RESID 582 (W): H 8.841 8.841 8.340 0.501 RESID 583 (V): N 115.147 115.147 119.589 -4.442 RESID 583 (V): HA 5.116 5.116 4.909 0.207 RESID 583 (V): C 175.063 175.063 174.075 0.988 RESID 583 (V): CA 59.398 59.398 59.676 -0.278 RESID 583 (V): CB 36.769 36.769 36.673 0.096 RESID 583 (V): H 9.440 9.440 9.291 0.149 RESID 584 (W): N 123.710 123.710 125.609 -1.899 RESID 584 (W): HA 5.250 5.250 5.093 0.157 RESID 584 (W): C 176.436 176.436 174.665 1.771 RESID 584 (W): CA 54.401 54.401 54.984 -0.583 RESID 584 (W): CB 28.443 28.443 30.800 -2.357 RESID 584 (W): H 9.295 9.295 9.068 0.227 RESID 585 (K): N 122.031 122.031 122.181 -0.150 RESID 585 (K): HA 4.563 4.563 4.842 -0.279 RESID 585 (K): C 178.886 178.886 176.257 2.629 RESID 585 (K): CA 56.313 56.313 54.245 2.067 RESID 585 (K): CB 33.433 33.433 34.276 -0.844 RESID 585 (K): H 8.689 8.689 8.447 0.242 RESID 586 (N): N 123.634 123.634 120.150 3.484 RESID 586 (N): HA 4.903 4.903 4.400 0.503 RESID 586 (N): C 176.043 176.043 174.101 1.942 RESID 586 (N): CA 54.702 54.702 54.222 0.480 RESID 586 (N): CB 37.052 37.052 38.252 -1.200 RESID 586 (N): H 8.830 8.830 8.829 0.001 RESID 587 (T): N 114.536 114.536 114.137 0.399 RESID 587 (T): HA 5.482 5.482 5.154 0.328 RESID 587 (T): C 171.882 171.882 173.238 -1.356 RESID 587 (T): CA 63.252 63.252 61.703 1.549 RESID 587 (T): CB 73.106 73.106 72.279 0.827 RESID 587 (T): H 8.179 8.179 8.030 0.149 RESID 588 (I): N 120.751 120.751 120.764 -0.013 RESID 588 (I): HA 4.431 4.431 4.472 -0.041 RESID 588 (I): C 171.550 171.550 172.804 -1.254 RESID 588 (I): CA 58.960 58.960 59.909 -0.949 RESID 588 (I): CB 43.352 43.352 41.623 1.729 RESID 588 (I): H 8.984 8.984 9.085 -0.101 RESID 589 (E): N 125.535 125.535 128.738 -3.203 RESID 589 (E): HA 4.811 4.811 4.640 0.171 RESID 589 (E): C 175.587 175.587 174.630 0.957 RESID 589 (E): CA 54.161 54.161 54.346 -0.185 RESID 589 (E): CB 31.623 31.623 31.489 0.133 RESID 589 (E): H 8.337 8.337 8.308 0.029 RESID 590 (V): N 126.684 126.684 127.036 -0.352 RESID 590 (V): HA 3.987 3.987 4.293 -0.306 RESID 590 (V): C 176.078 176.078 175.635 0.443 RESID 590 (V): CA 61.574 61.574 60.878 0.696 RESID 590 (V): CB 33.828 33.828 33.284 0.544 RESID 590 (V): H 9.013 9.013 8.973 0.040 RESID 591 (N): N 127.075 127.075 126.655 0.420 RESID 591 (N): HA 4.303 4.303 4.287 0.016 RESID 591 (N): C 175.223 175.223 175.131 0.092 RESID 591 (N): CA 54.048 54.048 54.572 -0.523 RESID 591 (N): CB 37.769 37.769 37.393 0.376 RESID 591 (N): H 9.347 9.347 9.240 0.107 RESID 592 (G): N 104.628 104.628 103.823 0.805 RESID 592 (G): C 172.842 172.842 173.800 -0.958 RESID 592 (G): CA 45.281 45.281 44.617 0.664 RESID 592 (G): H 8.990 8.990 7.970 1.020 RESID 593 (K): N 120.387 120.387 121.722 -1.335 RESID 593 (K): HA 4.187 4.187 4.669 -0.482 RESID 593 (K): C 173.344 173.344 174.968 -1.624 RESID 593 (K): CA 54.139 54.139 55.233 -1.094 RESID 593 (K): CB 34.946 34.946 34.682 0.264 RESID 593 (K): H 7.485 7.485 8.021 -0.536 RESID 594 (Y): N 119.730 119.730 121.055 -1.325 RESID 594 (Y): HA 4.831 4.831 4.695 0.136 RESID 594 (Y): C 173.851 173.851 175.645 -1.794 RESID 594 (Y): CA 56.928 56.928 57.986 -1.058 RESID 594 (Y): CB 37.574 37.574 40.540 -2.966 RESID 594 (Y): H 7.092 7.092 8.313 -1.221 RESID 595 (F): N 116.435 116.435 118.524 -2.089 RESID 595 (F): HA 5.038 5.038 4.853 0.185 RESID 595 (F): C 177.013 177.013 174.127 2.886 RESID 595 (F): CA 55.528 55.528 57.071 -1.543 RESID 595 (F): CB 45.398 45.398 44.407 0.991 RESID 595 (F): H 8.459 8.459 8.829 -0.370 RESID 596 (X): N 118.187 118.187 10000.800 -9882.610 RESID 596 (X): HA 6.064 6.064 9999.630 -9993.570 RESID 596 (X): CA 58.668 58.668 9998.340 -9939.670 RESID 596 (X): CB 32.486 32.486 10001.000 -9968.510 RESID 596 (X): H 9.113 9.113 9999.870 -9990.760 RESID 597 (S): N 118.403 118.403 121.054 -2.651 RESID 597 (S): HA 4.798 4.798 4.233 0.565 RESID 597 (S): C 179.336 179.336 176.626 2.710 RESID 597 (S): CA 60.633 60.633 62.240 -1.607 RESID 597 (S): CB 62.965 62.965 63.382 -0.416 RESID 597 (S): H 8.110 8.110 8.981 -0.871 RESID 598 (T): N 111.927 111.927 115.917 -3.990 RESID 598 (T): HA 3.991 3.991 4.104 -0.113 RESID 598 (T): C 178.244 178.244 176.197 2.047 RESID 598 (T): CA 64.766 64.766 65.415 -0.649 RESID 598 (T): CB 67.467 67.467 68.166 -0.699 RESID 598 (T): H 9.120 9.120 8.552 0.568 RESID 599 (X): N 117.596 117.596 10000.700 -9883.100 RESID 599 (X): HA 4.055 4.055 9998.920 -9994.870 RESID 599 (X): C 177.266 177.266 10000.800 -9823.530 RESID 599 (X): CA 63.602 63.602 10002.900 -9939.300 RESID 599 (X): CB 30.014 30.014 9997.400 -9967.390 RESID 599 (X): H 6.935 6.935 9998.840 -9991.910 RESID 600 (Y): N 119.532 119.532 120.537 -1.005 RESID 600 (Y): HA 3.597 3.597 3.948 -0.351 RESID 600 (Y): C 177.533 177.533 177.368 0.165 RESID 600 (Y): CA 62.134 62.134 61.878 0.256 RESID 600 (Y): CB 39.421 39.421 38.372 1.049 RESID 600 (Y): H 8.396 8.396 8.706 -0.310 RESID 601 (X): N 117.457 117.457 9997.750 -9880.290 RESID 601 (X): HA 4.126 4.126 9998.680 -9994.550 RESID 601 (X): CA 60.119 60.119 10002.900 -9942.780 RESID 601 (X): CB 29.903 29.903 9999.210 -9969.310 RESID 601 (X): H 8.417 8.417 9999.170 -9990.750 RESID 602 (E): N 118.228 118.228 118.193 0.035 RESID 602 (E): HA 4.081 4.081 4.239 -0.158 RESID 602 (E): C 177.912 177.912 177.724 0.188 RESID 602 (E): CA 58.160 58.160 58.315 -0.155 RESID 602 (E): CB 29.733 29.733 29.986 -0.253 RESID 602 (E): H 8.094 8.094 8.196 -0.102 RESID 603 (T): N 111.252 111.252 115.255 -4.003 RESID 603 (T): HA 4.265 4.265 4.151 0.114 RESID 603 (T): C 175.279 175.279 174.301 0.978 RESID 603 (T): CA 63.116 63.116 62.836 0.280 RESID 603 (T): CB 69.801 69.801 68.843 0.958 RESID 603 (T): H 7.578 7.578 7.832 -0.254 RESID 604 (S): N 117.291 117.291 116.867 0.424 RESID 604 (S): HA 4.221 4.221 3.735 0.486 RESID 604 (S): C 174.838 174.838 175.004 -0.166 RESID 604 (S): CA 59.105 59.105 58.199 0.906 RESID 604 (S): CB 63.387 63.387 63.385 0.002 RESID 604 (S): H 7.849 7.849 7.403 0.446 RESID 605 (Q): N 120.747 120.747 125.944 -5.197 RESID 605 (Q): C 175.801 175.801 176.179 -0.378 RESID 605 (Q): CA 56.080 56.080 55.592 0.488 RESID 605 (Q): CB 28.926 28.926 29.000 -0.074 RESID 605 (Q): H 7.971 7.971 8.510 -0.539 N HA C CA CB H RESID 536 (E): -1.288 -0.043 -0.321 0.887 -0.315 0.225 RESID 537 (F): -0.486 -0.212 0.503 0.320 -0.287 0.209 RESID 538 (S): 0.226 -0.130 -0.595 0.784 -0.117 -0.144 RESID 539 (D): -0.994 -0.186 1.024 0.260 1.321 -0.239 RESID 540 (R): -0.895 0.071 1.103 -0.387 -0.769 0.434 RESID 541 (S): -1.577 -0.362 0.056 3.216 -1.172 0.064 RESID 542 (N): -3.699 0.184 -1.023 -1.436 0.224 -0.530 RESID 543 (E): 0.224 0.048 -0.533 -0.294 0.372 0.586 RESID 544 (L): 2.426 -0.045 0.753 0.264 -0.062 0.594 RESID 545 (E): 0.425 -0.047 -0.983 -0.758 -0.237 0.733 RESID 546 (I): -0.562 -0.141 0.709 0.232 1.033 -0.185 RESID 547 (R): 1.070 0.209 -1.528 -1.032 0.571 0.647 RESID 548 (G): -1.229 ----- 0.324 0.529 ----- 0.299 RESID 549 (K): -0.443 0.030 -0.108 1.101 -1.042 -0.275 RESID 550 (Y): -1.404 -0.011 0.647 1.218 0.607 -0.061 RESID 551 (V): 4.181 0.024 0.599 -1.484 1.098 0.361 RESID 552 (V): 1.491 -0.127 0.422 1.215 -0.646 0.289 RESID 553 (V): 1.065 -1.874 ----- 2.657 -2.539 0.003 RESID 554 (P): ----- -0.354 0.904 0.483 -0.287 ----- RESID 555 (E): 0.463 0.221 -1.709 -1.053 0.146 -0.071 RESID 556 (T): -12.069 0.088 -0.459 -3.176 0.425 -1.170 RESID 557 (S): 0.410 0.333 -0.189 -2.425 -0.085 -0.237 RESID 558 (Q): 7.533 0.222 1.175 -0.853 1.201 0.798 RESID 559 (D): -1.385 -0.351 0.260 -0.332 -1.521 0.291 RESID 560 (M): -2.984 0.307 0.746 0.147 1.285 0.334 RESID 561 (A): 2.325 -0.029 0.788 -0.522 0.993 0.143 RESID 562 (F): -5.699 -0.156 -2.049 -0.231 -2.241 -0.531 RESID 563 (K): -4.644 -0.062 0.363 -0.562 1.129 1.372 RESID 564 (X): -9876.060 -9994.340 -9821.850 -9939.540 -9967.360 -9990.950 RESID 565 (P): ----- 0.070 0.701 -0.206 1.076 ----- RESID 566 (I): 1.494 0.138 -1.275 0.529 0.250 0.594 RESID 567 (X): -9877.470 -9994.500 -9822.950 -9938.320 -9969.360 -9990.900 RESID 568 (K): -2.552 -0.001 0.051 0.462 -0.934 -0.286 RESID 569 (E): 2.263 -0.137 0.062 1.510 -1.220 0.736 RESID 570 (T): -0.171 -0.509 -0.790 -0.009 0.227 0.010 RESID 571 (V): 5.237 -0.797 0.196 2.096 -3.378 -0.283 RESID 572 (T): -4.517 -0.272 1.201 0.615 -1.144 -0.175 RESID 573 (G): -1.324 ----- -1.418 1.474 ----- 0.518 RESID 574 (V): 2.671 0.151 -0.373 -0.221 0.081 0.780 RESID 575 (Y): 2.500 -1.369 -0.646 -0.258 -2.208 -0.325 RESID 576 (D): 3.586 -0.175 -1.144 -0.218 -0.648 -0.060 RESID 577 (E): 0.163 -0.613 0.849 1.480 0.365 -0.209 RESID 578 (E): -1.922 -0.267 -0.307 1.200 -0.629 -0.188 RESID 579 (S): -1.078 -0.152 1.671 0.285 0.322 -0.785 RESID 580 (G): 3.800 ----- 0.001 1.372 ----- 0.352 RESID 581 (E): -1.432 0.273 0.190 0.346 -0.004 -0.924 RESID 582 (W): 4.193 -0.268 0.685 0.432 -2.182 0.501 RESID 583 (V): -4.442 0.207 0.988 -0.278 0.096 0.149 RESID 584 (W): -1.899 0.157 1.771 -0.583 -2.357 0.227 RESID 585 (K): -0.150 -0.279 2.629 2.067 -0.844 0.242 RESID 586 (N): 3.484 0.503 1.942 0.480 -1.200 0.001 RESID 587 (T): 0.399 0.328 -1.356 1.549 0.827 0.149 RESID 588 (I): -0.013 -0.041 -1.254 -0.949 1.729 -0.101 RESID 589 (E): -3.203 0.171 0.957 -0.185 0.133 0.029 RESID 590 (V): -0.352 -0.306 0.443 0.696 0.544 0.040 RESID 591 (N): 0.420 0.016 0.092 -0.523 0.376 0.107 RESID 592 (G): 0.805 ----- -0.958 0.664 ----- 1.020 RESID 593 (K): -1.335 -0.482 -1.624 -1.094 0.264 -0.536 RESID 594 (Y): -1.325 0.136 -1.794 -1.058 -2.966 -1.221 RESID 595 (F): -2.089 0.185 2.886 -1.543 0.991 -0.370 RESID 596 (X): -9882.610 -9993.570 ----- -9939.670 -9968.510 -9990.760 RESID 597 (S): -2.651 0.565 2.710 -1.607 -0.416 -0.871 RESID 598 (T): -3.990 -0.113 2.047 -0.649 -0.699 0.568 RESID 599 (X): -9883.100 -9994.870 -9823.530 -9939.300 -9967.390 -9991.910 RESID 600 (Y): -1.005 -0.351 0.165 0.256 1.049 -0.310 RESID 601 (X): -9880.290 -9994.550 ----- -9942.780 -9969.310 -9990.750 RESID 602 (E): 0.035 -0.158 0.188 -0.155 -0.253 -0.102 RESID 603 (T): -4.003 0.114 0.978 0.280 0.958 -0.254 RESID 604 (S): 0.424 0.486 -0.166 0.906 0.002 0.446 RESID 605 (Q): -5.197 ----- -0.378 0.488 -0.074 -0.539 DATA CS_STAT_INFO N RMS: 2679.068 ppm Count: 68 Average Difference: 726.915 +/- 2597.738 ppm DATA CS_STAT_INFO HA RMS: 2597.911 ppm Count: 74 Average Difference: 675.371 +/- 2525.713 ppm DATA CS_STAT_INFO C RMS: 2063.196 ppm Count: 68 Average Difference: 433.195 +/- 2032.204 ppm DATA CS_STAT_INFO CA RMS: 2637.782 ppm Count: 71 Average Difference: 699.873 +/- 2561.342 ppm DATA CS_STAT_INFO CB RMS: 2723.156 ppm Count: 67 Average Difference: 744.105 +/- 2639.290 ppm DATA CS_STAT_INFO HN RMS: 2709.205 ppm Count: 68 Average Difference: 734.594 +/- 2627.101 ppm ############################################################################ For conformer 11: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.408 0.057 RESID 535 (S): C 174.718 174.718 173.109 1.609 RESID 535 (S): CA 58.323 58.323 57.496 0.827 RESID 535 (S): CB 63.845 63.845 65.394 -1.549 RESID 536 (E): N 122.899 122.899 121.448 1.451 RESID 536 (E): HA 4.201 4.201 4.534 -0.333 RESID 536 (E): C 176.241 176.241 175.109 1.132 RESID 536 (E): CA 57.077 57.077 56.150 0.927 RESID 536 (E): CB 29.832 29.832 30.212 -0.380 RESID 536 (E): H 8.638 8.638 8.160 0.478 RESID 537 (F): N 120.390 120.390 120.378 0.012 RESID 537 (F): HA 4.641 4.641 4.831 -0.190 RESID 537 (F): C 176.005 176.005 175.904 0.101 RESID 537 (F): CA 57.804 57.804 57.813 -0.009 RESID 537 (F): CB 39.450 39.450 40.865 -1.415 RESID 537 (F): H 8.266 8.266 8.233 0.033 RESID 538 (S): N 117.148 117.148 116.347 0.801 RESID 538 (S): HA 4.399 4.399 4.627 -0.228 RESID 538 (S): C 174.167 174.167 172.551 1.616 RESID 538 (S): CA 58.437 58.437 57.713 0.724 RESID 538 (S): CB 63.956 63.956 64.153 -0.197 RESID 538 (S): H 8.194 8.194 8.481 -0.287 RESID 539 (D): N 122.404 122.404 122.235 0.169 RESID 539 (D): HA 4.586 4.586 4.712 -0.126 RESID 539 (D): C 176.496 176.496 176.816 -0.320 RESID 539 (D): CA 54.471 54.471 54.021 0.450 RESID 539 (D): CB 41.021 41.021 41.592 -0.571 RESID 539 (D): H 8.333 8.333 8.482 -0.149 RESID 540 (R): N 121.337 121.337 125.953 -4.616 RESID 540 (R): HA 4.363 4.363 4.362 0.001 RESID 540 (R): C 176.889 176.889 175.666 1.223 RESID 540 (R): CA 56.406 56.406 55.882 0.524 RESID 540 (R): CB 30.365 30.365 29.395 0.970 RESID 540 (R): H 8.293 8.293 8.490 -0.197 RESID 541 (S): N 116.606 116.606 116.657 -0.051 RESID 541 (S): HA 4.319 4.319 4.486 -0.167 RESID 541 (S): C 175.060 175.060 175.360 -0.300 RESID 541 (S): CA 59.655 59.655 58.512 1.143 RESID 541 (S): CB 63.417 63.417 64.694 -1.277 RESID 541 (S): H 8.369 8.369 7.953 0.416 RESID 542 (N): N 120.759 120.759 123.692 -2.933 RESID 542 (N): HA 4.700 4.700 4.608 0.092 RESID 542 (N): C 175.903 175.903 177.348 -1.445 RESID 542 (N): CA 53.788 53.788 55.644 -1.856 RESID 542 (N): CB 38.728 38.728 38.464 0.264 RESID 542 (N): H 8.451 8.451 8.945 -0.494 RESID 543 (E): N 120.886 120.886 120.867 0.019 RESID 543 (E): HA 3.991 3.991 4.186 -0.195 RESID 543 (E): C 177.658 177.658 178.593 -0.935 RESID 543 (E): CA 58.789 58.789 59.310 -0.521 RESID 543 (E): CB 29.754 29.754 29.487 0.267 RESID 543 (E): H 8.257 8.257 8.739 -0.482 RESID 544 (L): N 119.978 119.978 118.212 1.766 RESID 544 (L): HA 4.087 4.087 4.242 -0.155 RESID 544 (L): C 179.340 179.340 179.041 0.299 RESID 544 (L): CA 57.198 57.198 56.913 0.285 RESID 544 (L): CB 41.611 41.611 41.299 0.312 RESID 544 (L): H 8.104 8.104 8.146 -0.042 RESID 545 (E): N 120.432 120.432 120.276 0.156 RESID 545 (E): HA 4.060 4.060 4.071 -0.011 RESID 545 (E): C 178.371 178.371 178.265 0.106 RESID 545 (E): CA 58.243 58.243 59.256 -1.013 RESID 545 (E): CB 29.565 29.565 29.756 -0.191 RESID 545 (E): H 7.995 7.995 7.717 0.278 RESID 546 (I): N 119.751 119.751 116.942 2.809 RESID 546 (I): HA 3.624 3.624 3.816 -0.192 RESID 546 (I): C 178.857 178.857 178.734 0.123 RESID 546 (I): CA 63.839 63.839 64.093 -0.254 RESID 546 (I): CB 37.654 37.654 37.544 0.110 RESID 546 (I): H 7.828 7.828 8.204 -0.376 RESID 547 (R): N 120.304 120.304 119.026 1.278 RESID 547 (R): HA 4.357 4.357 4.421 -0.064 RESID 547 (R): C 176.842 176.842 178.331 -1.489 RESID 547 (R): CA 57.875 57.875 58.568 -0.693 RESID 547 (R): CB 30.460 30.460 30.161 0.299 RESID 547 (R): H 8.313 8.313 7.663 0.650 RESID 548 (G): N 104.777 104.777 105.460 -0.683 RESID 548 (G): C 175.105 175.105 174.525 0.580 RESID 548 (G): CA 45.460 45.460 44.966 0.494 RESID 548 (G): H 7.823 7.823 7.665 0.158 RESID 549 (K): N 122.134 122.134 122.445 -0.311 RESID 549 (K): HA 4.377 4.377 4.457 -0.080 RESID 549 (K): C 175.156 175.156 175.513 -0.357 RESID 549 (K): CA 57.373 57.373 55.595 1.778 RESID 549 (K): CB 32.147 32.147 32.726 -0.579 RESID 549 (K): H 7.257 7.257 7.435 -0.178 RESID 550 (Y): N 117.482 117.482 118.557 -1.075 RESID 550 (Y): HA 5.758 5.758 5.803 -0.045 RESID 550 (Y): C 174.650 174.650 174.325 0.325 RESID 550 (Y): CA 56.030 56.030 56.154 -0.124 RESID 550 (Y): CB 42.227 42.227 41.950 0.278 RESID 550 (Y): H 8.108 8.108 7.973 0.135 RESID 551 (V): N 117.964 117.964 119.843 -1.879 RESID 551 (V): HA 4.459 4.459 4.377 0.082 RESID 551 (V): C 174.974 174.974 174.316 0.658 RESID 551 (V): CA 60.038 60.038 61.624 -1.586 RESID 551 (V): CB 36.793 36.793 37.388 -0.595 RESID 551 (V): H 8.549 8.549 8.597 -0.048 RESID 552 (V): N 126.679 126.679 126.325 0.354 RESID 552 (V): HA 4.159 4.159 4.427 -0.268 RESID 552 (V): C 175.545 175.545 175.416 0.129 RESID 552 (V): CA 63.152 63.152 62.167 0.985 RESID 552 (V): CB 31.958 31.958 32.525 -0.567 RESID 552 (V): H 8.642 8.642 8.428 0.214 RESID 553 (V): N 129.744 129.744 129.081 0.663 RESID 553 (V): HA 2.459 2.459 4.235 -1.776 RESID 553 (V): CA 61.168 61.168 57.641 3.527 RESID 553 (V): CB 31.384 31.384 33.478 -2.094 RESID 553 (V): H 8.341 8.341 8.419 -0.078 RESID 554 (P): HA 4.388 4.388 4.622 -0.234 RESID 554 (P): C 178.374 178.374 177.487 0.887 RESID 554 (P): CA 62.576 62.576 62.754 -0.178 RESID 554 (P): CB 32.755 32.755 32.529 0.226 RESID 555 (E): N 122.440 122.440 122.647 -0.207 RESID 555 (E): HA 4.054 4.054 4.089 -0.035 RESID 555 (E): C 176.757 176.757 177.130 -0.373 RESID 555 (E): CA 58.501 58.501 59.506 -1.005 RESID 555 (E): CB 29.413 29.413 29.417 -0.004 RESID 555 (E): H 8.904 8.904 9.043 -0.139 RESID 556 (T): N 104.703 104.703 108.866 -4.163 RESID 556 (T): HA 4.152 4.152 4.107 0.045 RESID 556 (T): C 175.161 175.161 175.528 -0.367 RESID 556 (T): CA 61.379 61.379 63.556 -2.177 RESID 556 (T): CB 68.976 68.976 68.550 0.426 RESID 556 (T): H 7.160 7.160 7.851 -0.691 RESID 557 (S): N 116.705 116.705 117.883 -1.178 RESID 557 (S): HA 4.529 4.529 4.325 0.204 RESID 557 (S): C 175.325 175.325 175.156 0.169 RESID 557 (S): CA 58.036 58.036 56.967 1.069 RESID 557 (S): CB 63.214 63.214 62.113 1.101 RESID 557 (S): H 7.405 7.405 7.597 -0.192 RESID 558 (Q): N 127.356 127.356 125.773 1.583 RESID 558 (Q): HA 4.169 4.169 3.941 0.228 RESID 558 (Q): C 176.491 176.491 176.523 -0.032 RESID 558 (Q): CA 57.594 57.594 58.247 -0.653 RESID 558 (Q): CB 28.773 28.773 28.740 0.033 RESID 558 (Q): H 8.915 8.915 7.995 0.920 RESID 559 (D): N 116.840 116.840 117.609 -0.769 RESID 559 (D): HA 4.485 4.485 4.580 -0.095 RESID 559 (D): C 175.554 175.554 175.782 -0.228 RESID 559 (D): CA 53.203 53.203 53.832 -0.629 RESID 559 (D): CB 40.526 40.526 40.599 -0.073 RESID 559 (D): H 8.275 8.275 8.388 -0.113 RESID 560 (M): N 112.866 112.866 115.706 -2.840 RESID 560 (M): HA 3.899 3.899 3.702 0.197 RESID 560 (M): C 175.044 175.044 174.303 0.741 RESID 560 (M): CA 56.400 56.400 56.041 0.359 RESID 560 (M): CB 30.933 30.933 29.809 1.124 RESID 560 (M): H 7.935 7.935 7.503 0.432 RESID 561 (A): N 122.207 122.207 119.396 2.811 RESID 561 (A): HA 5.911 5.911 5.872 0.039 RESID 561 (A): C 176.577 176.577 175.643 0.934 RESID 561 (A): CA 50.977 50.977 51.472 -0.495 RESID 561 (A): CB 23.287 23.287 22.590 0.697 RESID 561 (A): H 7.910 7.910 7.441 0.469 RESID 562 (F): N 117.027 117.027 119.215 -2.188 RESID 562 (F): HA 4.636 4.636 4.745 -0.109 RESID 562 (F): C 170.988 170.988 173.926 -2.938 RESID 562 (F): CA 56.230 56.230 55.960 0.270 RESID 562 (F): CB 41.046 41.046 43.757 -2.711 RESID 562 (F): H 8.075 8.075 8.037 0.038 RESID 563 (K): N 120.420 120.420 123.225 -2.805 RESID 563 (K): HA 4.500 4.500 4.738 -0.238 RESID 563 (K): C 176.093 176.093 175.861 0.232 RESID 563 (K): CA 53.802 53.802 54.821 -1.019 RESID 563 (K): CB 33.679 33.679 33.347 0.332 RESID 563 (K): H 8.392 8.392 8.505 -0.113 RESID 564 (X): N 132.535 132.535 10008.600 -9876.060 RESID 564 (X): HA 4.639 4.639 9998.880 -9994.240 RESID 564 (X): C 175.820 175.820 9997.760 -9821.940 RESID 564 (X): CA 57.545 57.545 9996.770 -9939.220 RESID 564 (X): CB 30.650 30.650 9997.810 -9967.160 RESID 564 (X): H 8.456 8.456 9999.370 -9990.910 RESID 565 (P): HA 4.380 4.380 4.298 0.082 RESID 565 (P): C 177.300 177.300 176.988 0.312 RESID 565 (P): CA 64.393 64.393 65.080 -0.687 RESID 565 (P): CB 33.005 33.005 31.808 1.197 RESID 566 (I): N 118.529 118.529 118.619 -0.090 RESID 566 (I): HA 4.131 4.131 3.972 0.159 RESID 566 (I): C 176.361 176.361 177.428 -1.067 RESID 566 (I): CA 63.699 63.699 63.529 0.170 RESID 566 (I): CB 38.797 38.797 38.625 0.172 RESID 566 (I): H 8.528 8.528 8.302 0.226 RESID 567 (X): N 116.646 116.646 9994.140 -9877.490 RESID 567 (X): HA 4.932 4.932 9999.400 -9994.470 RESID 567 (X): C 176.175 176.175 9999.160 -9822.990 RESID 567 (X): CA 58.801 58.801 9997.040 -9938.240 RESID 567 (X): CB 31.243 31.243 10000.600 -9969.360 RESID 567 (X): H 7.770 7.770 9998.630 -9990.860 RESID 568 (K): N 116.867 116.867 119.772 -2.905 RESID 568 (K): HA 4.015 4.015 4.034 -0.019 RESID 568 (K): C 175.290 175.290 175.185 0.105 RESID 568 (K): CA 57.874 57.874 57.564 0.310 RESID 568 (K): CB 28.635 28.635 29.935 -1.300 RESID 568 (K): H 8.038 8.038 8.160 -0.122 RESID 569 (E): N 120.683 120.683 118.027 2.656 RESID 569 (E): HA 4.472 4.472 4.677 -0.205 RESID 569 (E): C 175.851 175.851 175.898 -0.047 RESID 569 (E): CA 56.201 56.201 54.711 1.490 RESID 569 (E): CB 31.343 31.343 32.808 -1.465 RESID 569 (E): H 8.380 8.380 7.672 0.708 RESID 570 (T): N 118.082 118.082 119.863 -1.781 RESID 570 (T): HA 4.378 4.378 4.808 -0.430 RESID 570 (T): C 174.070 174.070 174.445 -0.375 RESID 570 (T): CA 63.174 63.174 63.117 0.057 RESID 570 (T): CB 69.853 69.853 69.413 0.440 RESID 570 (T): H 8.565 8.565 8.614 -0.049 RESID 571 (V): N 132.533 132.533 128.863 3.670 RESID 571 (V): HA 3.871 3.871 4.586 -0.715 RESID 571 (V): C 174.198 174.198 174.401 -0.203 RESID 571 (V): CA 62.070 62.070 59.888 2.182 RESID 571 (V): CB 31.930 31.930 33.290 -1.360 RESID 571 (V): H 8.740 8.740 9.089 -0.349 RESID 572 (T): N 116.229 116.229 121.291 -5.062 RESID 572 (T): HA 5.243 5.243 5.268 -0.025 RESID 572 (T): C 175.803 175.803 175.440 0.363 RESID 572 (T): CA 60.095 60.095 60.461 -0.366 RESID 572 (T): CB 70.889 70.889 70.636 0.253 RESID 572 (T): H 8.089 8.089 8.432 -0.343 RESID 573 (G): N 110.544 110.544 110.729 -0.185 RESID 573 (G): C 172.769 172.769 173.774 -1.005 RESID 573 (G): CA 46.434 46.434 44.788 1.646 RESID 573 (G): H 8.871 8.871 8.367 0.504 RESID 574 (V): N 120.833 120.833 119.656 1.177 RESID 574 (V): HA 4.827 4.827 4.602 0.225 RESID 574 (V): C 173.472 173.472 174.026 -0.554 RESID 574 (V): CA 60.001 60.001 59.496 0.505 RESID 574 (V): CB 35.639 35.639 35.501 0.138 RESID 574 (V): H 9.473 9.473 8.766 0.707 RESID 575 (Y): N 126.796 126.796 126.135 0.661 RESID 575 (Y): HA 3.561 3.561 4.832 -1.270 RESID 575 (Y): C 174.622 174.622 175.152 -0.530 RESID 575 (Y): CA 58.232 58.232 58.326 -0.094 RESID 575 (Y): CB 37.264 37.264 38.930 -1.666 RESID 575 (Y): H 8.410 8.410 8.857 -0.447 RESID 576 (D): N 130.548 130.548 127.203 3.345 RESID 576 (D): HA 4.430 4.430 4.433 -0.003 RESID 576 (D): C 174.399 174.399 175.409 -1.010 RESID 576 (D): CA 52.509 52.509 52.533 -0.024 RESID 576 (D): CB 42.012 42.012 42.496 -0.484 RESID 576 (D): H 8.228 8.228 8.332 -0.104 RESID 577 (E): N 125.178 125.178 124.461 0.717 RESID 577 (E): HA 3.579 3.579 4.038 -0.459 RESID 577 (E): C 178.103 178.103 177.228 0.875 RESID 577 (E): CA 58.707 58.707 57.340 1.367 RESID 577 (E): CB 29.510 29.510 28.982 0.528 RESID 577 (E): H 8.480 8.480 8.555 -0.075 RESID 578 (E): N 117.933 117.933 120.124 -2.191 RESID 578 (E): HA 3.969 3.969 4.239 -0.270 RESID 578 (E): C 177.632 177.632 178.092 -0.460 RESID 578 (E): CA 59.039 59.039 57.806 1.233 RESID 578 (E): CB 29.386 29.386 29.875 -0.489 RESID 578 (E): H 8.126 8.126 8.110 0.016 RESID 579 (S): N 111.483 111.483 112.583 -1.100 RESID 579 (S): HA 4.343 4.343 4.514 -0.171 RESID 579 (S): C 176.070 176.070 174.446 1.624 RESID 579 (S): CA 58.557 58.557 57.814 0.743 RESID 579 (S): CB 64.809 64.809 64.161 0.648 RESID 579 (S): H 7.510 7.510 8.459 -0.949 RESID 580 (G): N 113.307 113.307 109.760 3.547 RESID 580 (G): C 173.600 173.600 174.183 -0.583 RESID 580 (G): CA 46.106 46.106 45.109 0.997 RESID 580 (G): H 8.196 8.196 7.781 0.415 RESID 581 (E): N 116.623 116.623 117.928 -1.305 RESID 581 (E): HA 4.705 4.705 4.498 0.207 RESID 581 (E): C 174.750 174.750 174.598 0.152 RESID 581 (E): CA 53.869 53.869 53.801 0.068 RESID 581 (E): CB 32.610 32.610 32.668 -0.058 RESID 581 (E): H 6.994 6.994 7.845 -0.851 RESID 582 (W): N 122.364 122.364 118.250 4.114 RESID 582 (W): HA 4.801 4.801 5.157 -0.356 RESID 582 (W): C 176.750 176.750 176.111 0.639 RESID 582 (W): CA 57.033 57.033 56.951 0.082 RESID 582 (W): CB 28.857 28.857 31.114 -2.257 RESID 582 (W): H 8.841 8.841 8.463 0.378 RESID 583 (V): N 115.147 115.147 118.916 -3.769 RESID 583 (V): HA 5.116 5.116 5.089 0.027 RESID 583 (V): C 175.063 175.063 174.321 0.742 RESID 583 (V): CA 59.398 59.398 60.057 -0.659 RESID 583 (V): CB 36.769 36.769 36.717 0.052 RESID 583 (V): H 9.440 9.440 9.248 0.192 RESID 584 (W): N 123.710 123.710 125.128 -1.418 RESID 584 (W): HA 5.250 5.250 5.240 0.010 RESID 584 (W): C 176.436 176.436 174.973 1.463 RESID 584 (W): CA 54.401 54.401 54.890 -0.489 RESID 584 (W): CB 28.443 28.443 31.181 -2.738 RESID 584 (W): H 9.295 9.295 9.360 -0.065 RESID 585 (K): N 122.031 122.031 123.964 -1.933 RESID 585 (K): HA 4.563 4.563 4.553 0.010 RESID 585 (K): C 178.886 178.886 177.470 1.416 RESID 585 (K): CA 56.313 56.313 56.344 -0.031 RESID 585 (K): CB 33.433 33.433 33.860 -0.427 RESID 585 (K): H 8.689 8.689 8.814 -0.125 RESID 586 (N): N 123.634 123.634 120.975 2.659 RESID 586 (N): HA 4.903 4.903 4.568 0.335 RESID 586 (N): C 176.043 176.043 173.953 2.090 RESID 586 (N): CA 54.702 54.702 54.553 0.149 RESID 586 (N): CB 37.052 37.052 37.517 -0.465 RESID 586 (N): H 8.830 8.830 9.055 -0.225 RESID 587 (T): N 114.536 114.536 114.433 0.103 RESID 587 (T): HA 5.482 5.482 5.190 0.292 RESID 587 (T): C 171.882 171.882 173.380 -1.498 RESID 587 (T): CA 63.252 63.252 62.150 1.102 RESID 587 (T): CB 73.106 73.106 71.954 1.152 RESID 587 (T): H 8.179 8.179 8.115 0.064 RESID 588 (I): N 120.751 120.751 122.088 -1.337 RESID 588 (I): HA 4.431 4.431 4.509 -0.078 RESID 588 (I): C 171.550 171.550 172.759 -1.209 RESID 588 (I): CA 58.960 58.960 59.271 -0.311 RESID 588 (I): CB 43.352 43.352 41.844 1.508 RESID 588 (I): H 8.984 8.984 9.066 -0.082 RESID 589 (E): N 125.535 125.535 127.917 -2.382 RESID 589 (E): HA 4.811 4.811 4.984 -0.173 RESID 589 (E): C 175.587 175.587 175.031 0.556 RESID 589 (E): CA 54.161 54.161 54.222 -0.061 RESID 589 (E): CB 31.623 31.623 32.182 -0.559 RESID 589 (E): H 8.337 8.337 8.176 0.161 RESID 590 (V): N 126.684 126.684 125.596 1.088 RESID 590 (V): HA 3.987 3.987 4.324 -0.337 RESID 590 (V): C 176.078 176.078 175.598 0.480 RESID 590 (V): CA 61.574 61.574 61.247 0.327 RESID 590 (V): CB 33.828 33.828 34.591 -0.763 RESID 590 (V): H 9.013 9.013 9.207 -0.194 RESID 591 (N): N 127.075 127.075 124.997 2.078 RESID 591 (N): HA 4.303 4.303 4.380 -0.077 RESID 591 (N): C 175.223 175.223 175.934 -0.711 RESID 591 (N): CA 54.048 54.048 53.752 0.296 RESID 591 (N): CB 37.769 37.769 38.261 -0.492 RESID 591 (N): H 9.347 9.347 9.215 0.132 RESID 592 (G): N 104.628 104.628 100.744 3.884 RESID 592 (G): C 172.842 172.842 174.119 -1.277 RESID 592 (G): CA 45.281 45.281 45.389 -0.108 RESID 592 (G): H 8.990 8.990 8.424 0.566 RESID 593 (K): N 120.387 120.387 119.094 1.293 RESID 593 (K): HA 4.187 4.187 4.523 -0.336 RESID 593 (K): C 173.344 173.344 174.675 -1.331 RESID 593 (K): CA 54.139 54.139 54.451 -0.312 RESID 593 (K): CB 34.946 34.946 35.778 -0.832 RESID 593 (K): H 7.485 7.485 7.896 -0.411 RESID 594 (Y): N 119.730 119.730 119.127 0.603 RESID 594 (Y): HA 4.831 4.831 4.929 -0.098 RESID 594 (Y): C 173.851 173.851 175.410 -1.559 RESID 594 (Y): CA 56.928 56.928 57.193 -0.265 RESID 594 (Y): CB 37.574 37.574 41.205 -3.631 RESID 594 (Y): H 7.092 7.092 8.060 -0.968 RESID 595 (F): N 116.435 116.435 118.367 -1.932 RESID 595 (F): HA 5.038 5.038 4.746 0.292 RESID 595 (F): C 177.013 177.013 174.083 2.930 RESID 595 (F): CA 55.528 55.528 56.964 -1.436 RESID 595 (F): CB 45.398 45.398 44.208 1.190 RESID 595 (F): H 8.459 8.459 8.888 -0.429 RESID 596 (X): N 118.187 118.187 10002.300 -9884.110 RESID 596 (X): HA 6.064 6.064 9999.600 -9993.540 RESID 596 (X): CA 58.668 58.668 9998.590 -9939.920 RESID 596 (X): CB 32.486 32.486 10000.500 -9968.010 RESID 596 (X): H 9.113 9.113 9999.770 -9990.660 RESID 597 (S): N 118.403 118.403 121.902 -3.499 RESID 597 (S): HA 4.798 4.798 4.247 0.551 RESID 597 (S): C 179.336 179.336 176.918 2.418 RESID 597 (S): CA 60.633 60.633 62.487 -1.855 RESID 597 (S): CB 62.965 62.965 63.335 -0.370 RESID 597 (S): H 8.110 8.110 9.071 -0.961 RESID 598 (T): N 111.927 111.927 116.711 -4.784 RESID 598 (T): HA 3.991 3.991 4.280 -0.289 RESID 598 (T): C 178.244 178.244 176.283 1.961 RESID 598 (T): CA 64.766 64.766 65.748 -0.982 RESID 598 (T): CB 67.467 67.467 68.384 -0.917 RESID 598 (T): H 9.120 9.120 8.340 0.780 RESID 599 (X): N 117.596 117.596 10000.600 -9883.000 RESID 599 (X): HA 4.055 4.055 9998.910 -9994.860 RESID 599 (X): C 177.266 177.266 10000.800 -9823.530 RESID 599 (X): CA 63.602 63.602 10003.000 -9939.400 RESID 599 (X): CB 30.014 30.014 9997.350 -9967.340 RESID 599 (X): H 6.935 6.935 9998.870 -9991.940 RESID 600 (Y): N 119.532 119.532 120.572 -1.040 RESID 600 (Y): HA 3.597 3.597 3.967 -0.370 RESID 600 (Y): C 177.533 177.533 177.567 -0.034 RESID 600 (Y): CA 62.134 62.134 61.908 0.225 RESID 600 (Y): CB 39.421 39.421 38.265 1.156 RESID 600 (Y): H 8.396 8.396 8.849 -0.453 RESID 601 (X): N 117.457 117.457 9998.560 -9881.100 RESID 601 (X): HA 4.126 4.126 9998.690 -9994.560 RESID 601 (X): CA 60.119 60.119 10001.900 -9941.780 RESID 601 (X): CB 29.903 29.903 9999.260 -9969.360 RESID 601 (X): H 8.417 8.417 9999.220 -9990.800 RESID 602 (E): N 118.228 118.228 117.965 0.263 RESID 602 (E): HA 4.081 4.081 4.083 -0.002 RESID 602 (E): C 177.912 177.912 178.334 -0.422 RESID 602 (E): CA 58.160 58.160 58.251 -0.091 RESID 602 (E): CB 29.733 29.733 30.045 -0.312 RESID 602 (E): H 8.094 8.094 7.962 0.132 RESID 603 (T): N 111.252 111.252 113.000 -1.748 RESID 603 (T): HA 4.265 4.265 4.221 0.044 RESID 603 (T): C 175.279 175.279 175.010 0.269 RESID 603 (T): CA 63.116 63.116 63.646 -0.530 RESID 603 (T): CB 69.801 69.801 69.584 0.217 RESID 603 (T): H 7.578 7.578 7.918 -0.340 RESID 604 (S): N 117.291 117.291 114.861 2.430 RESID 604 (S): HA 4.221 4.221 3.584 0.637 RESID 604 (S): C 174.838 174.838 172.785 2.053 RESID 604 (S): CA 59.105 59.105 58.636 0.469 RESID 604 (S): CB 63.387 63.387 63.391 -0.004 RESID 604 (S): H 7.849 7.849 7.789 0.060 RESID 605 (Q): N 120.747 120.747 119.892 0.855 RESID 605 (Q): C 175.801 175.801 174.614 1.187 RESID 605 (Q): CA 56.080 56.080 54.855 1.225 RESID 605 (Q): CB 28.926 28.926 30.663 -1.737 RESID 605 (Q): H 7.971 7.971 8.133 -0.162 N HA C CA CB H RESID 536 (E): 1.451 -0.333 1.132 0.927 -0.380 0.478 RESID 537 (F): 0.012 -0.190 0.101 -0.009 -1.415 0.033 RESID 538 (S): 0.801 -0.228 1.616 0.724 -0.197 -0.287 RESID 539 (D): 0.169 -0.126 -0.320 0.450 -0.571 -0.149 RESID 540 (R): -4.616 0.001 1.223 0.524 0.970 -0.197 RESID 541 (S): -0.051 -0.167 -0.300 1.143 -1.277 0.416 RESID 542 (N): -2.933 0.092 -1.445 -1.856 0.264 -0.494 RESID 543 (E): 0.019 -0.195 -0.935 -0.521 0.267 -0.482 RESID 544 (L): 1.766 -0.155 0.299 0.285 0.312 -0.042 RESID 545 (E): 0.156 -0.011 0.106 -1.013 -0.191 0.278 RESID 546 (I): 2.809 -0.192 0.123 -0.254 0.110 -0.376 RESID 547 (R): 1.278 -0.064 -1.489 -0.693 0.299 0.650 RESID 548 (G): -0.683 ----- 0.580 0.494 ----- 0.158 RESID 549 (K): -0.311 -0.080 -0.357 1.778 -0.579 -0.178 RESID 550 (Y): -1.075 -0.045 0.325 -0.124 0.278 0.135 RESID 551 (V): -1.879 0.082 0.658 -1.586 -0.595 -0.048 RESID 552 (V): 0.354 -0.268 0.129 0.985 -0.567 0.214 RESID 553 (V): 0.663 -1.776 ----- 3.527 -2.094 -0.078 RESID 554 (P): ----- -0.234 0.887 -0.178 0.226 ----- RESID 555 (E): -0.207 -0.035 -0.373 -1.005 -0.004 -0.139 RESID 556 (T): -4.163 0.045 -0.367 -2.177 0.426 -0.691 RESID 557 (S): -1.178 0.204 0.169 1.069 1.101 -0.192 RESID 558 (Q): 1.583 0.228 -0.032 -0.653 0.033 0.920 RESID 559 (D): -0.769 -0.095 -0.228 -0.629 -0.073 -0.113 RESID 560 (M): -2.840 0.197 0.741 0.359 1.124 0.432 RESID 561 (A): 2.811 0.039 0.934 -0.495 0.697 0.469 RESID 562 (F): -2.188 -0.109 -2.938 0.270 -2.711 0.038 RESID 563 (K): -2.805 -0.238 0.232 -1.019 0.332 -0.113 RESID 564 (X): -9876.060 -9994.240 -9821.940 -9939.220 -9967.160 -9990.910 RESID 565 (P): ----- 0.082 0.312 -0.687 1.197 ----- RESID 566 (I): -0.090 0.159 -1.067 0.170 0.172 0.226 RESID 567 (X): -9877.490 -9994.470 -9822.990 -9938.240 -9969.360 -9990.860 RESID 568 (K): -2.905 -0.019 0.105 0.310 -1.300 -0.122 RESID 569 (E): 2.656 -0.205 -0.047 1.490 -1.465 0.708 RESID 570 (T): -1.781 -0.430 -0.375 0.057 0.440 -0.049 RESID 571 (V): 3.670 -0.715 -0.203 2.182 -1.360 -0.349 RESID 572 (T): -5.062 -0.025 0.363 -0.366 0.253 -0.343 RESID 573 (G): -0.185 ----- -1.005 1.646 ----- 0.504 RESID 574 (V): 1.177 0.225 -0.554 0.505 0.138 0.707 RESID 575 (Y): 0.661 -1.270 -0.530 -0.094 -1.666 -0.447 RESID 576 (D): 3.345 -0.003 -1.010 -0.024 -0.484 -0.104 RESID 577 (E): 0.717 -0.459 0.875 1.367 0.528 -0.075 RESID 578 (E): -2.191 -0.270 -0.460 1.233 -0.489 0.016 RESID 579 (S): -1.100 -0.171 1.624 0.743 0.648 -0.949 RESID 580 (G): 3.547 ----- -0.583 0.997 ----- 0.415 RESID 581 (E): -1.305 0.207 0.152 0.068 -0.058 -0.851 RESID 582 (W): 4.114 -0.356 0.639 0.082 -2.257 0.378 RESID 583 (V): -3.769 0.027 0.742 -0.659 0.052 0.192 RESID 584 (W): -1.418 0.010 1.463 -0.489 -2.738 -0.065 RESID 585 (K): -1.933 0.010 1.416 -0.031 -0.427 -0.125 RESID 586 (N): 2.659 0.335 2.090 0.149 -0.465 -0.225 RESID 587 (T): 0.103 0.292 -1.498 1.102 1.152 0.064 RESID 588 (I): -1.337 -0.078 -1.209 -0.311 1.508 -0.082 RESID 589 (E): -2.382 -0.173 0.556 -0.061 -0.559 0.161 RESID 590 (V): 1.088 -0.337 0.480 0.327 -0.763 -0.194 RESID 591 (N): 2.078 -0.077 -0.711 0.296 -0.492 0.132 RESID 592 (G): 3.884 ----- -1.277 -0.108 ----- 0.566 RESID 593 (K): 1.293 -0.336 -1.331 -0.312 -0.832 -0.411 RESID 594 (Y): 0.603 -0.098 -1.559 -0.265 -3.631 -0.968 RESID 595 (F): -1.932 0.292 2.930 -1.436 1.190 -0.429 RESID 596 (X): -9884.110 -9993.540 ----- -9939.920 -9968.010 -9990.660 RESID 597 (S): -3.499 0.551 2.418 -1.855 -0.370 -0.961 RESID 598 (T): -4.784 -0.289 1.961 -0.982 -0.917 0.780 RESID 599 (X): -9883.000 -9994.860 -9823.530 -9939.400 -9967.340 -9991.940 RESID 600 (Y): -1.040 -0.370 -0.034 0.225 1.156 -0.453 RESID 601 (X): -9881.100 -9994.560 ----- -9941.780 -9969.360 -9990.800 RESID 602 (E): 0.263 -0.002 -0.422 -0.091 -0.312 0.132 RESID 603 (T): -1.748 0.044 0.269 -0.530 0.217 -0.340 RESID 604 (S): 2.430 0.637 2.053 0.469 -0.004 0.060 RESID 605 (Q): 0.855 ----- 1.187 1.225 -1.737 -0.162 DATA CS_STAT_INFO N RMS: 2679.188 ppm Count: 68 Average Difference: 726.719 +/- 2597.919 ppm DATA CS_STAT_INFO HA RMS: 2597.903 ppm Count: 74 Average Difference: 675.385 +/- 2525.700 ppm DATA CS_STAT_INFO C RMS: 2063.205 ppm Count: 68 Average Difference: 433.215 +/- 2032.209 ppm DATA CS_STAT_INFO CA RMS: 2637.726 ppm Count: 71 Average Difference: 699.874 +/- 2561.283 ppm DATA CS_STAT_INFO CB RMS: 2723.117 ppm Count: 67 Average Difference: 744.189 +/- 2639.226 ppm DATA CS_STAT_INFO HN RMS: 2709.199 ppm Count: 68 Average Difference: 734.665 +/- 2627.075 ppm ############################################################################ For conformer 12: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.290 0.175 RESID 535 (S): C 174.718 174.718 175.087 -0.369 RESID 535 (S): CA 58.323 58.323 57.896 0.427 RESID 535 (S): CB 63.845 63.845 63.455 0.390 RESID 536 (E): N 122.899 122.899 121.804 1.095 RESID 536 (E): HA 4.201 4.201 4.209 -0.008 RESID 536 (E): C 176.241 176.241 175.636 0.605 RESID 536 (E): CA 57.077 57.077 56.112 0.965 RESID 536 (E): CB 29.832 29.832 27.851 1.981 RESID 536 (E): H 8.638 8.638 8.406 0.232 RESID 537 (F): N 120.390 120.390 121.937 -1.547 RESID 537 (F): HA 4.641 4.641 4.500 0.141 RESID 537 (F): C 176.005 176.005 176.727 -0.722 RESID 537 (F): CA 57.804 57.804 59.544 -1.740 RESID 537 (F): CB 39.450 39.450 39.503 -0.053 RESID 537 (F): H 8.266 8.266 7.626 0.640 RESID 538 (S): N 117.148 117.148 114.896 2.252 RESID 538 (S): HA 4.399 4.399 4.751 -0.352 RESID 538 (S): C 174.167 174.167 173.840 0.327 RESID 538 (S): CA 58.437 58.437 57.509 0.928 RESID 538 (S): CB 63.956 63.956 64.219 -0.263 RESID 538 (S): H 8.194 8.194 8.439 -0.245 RESID 539 (D): N 122.404 122.404 123.992 -1.588 RESID 539 (D): HA 4.586 4.586 4.789 -0.203 RESID 539 (D): C 176.496 176.496 176.237 0.259 RESID 539 (D): CA 54.471 54.471 54.717 -0.246 RESID 539 (D): CB 41.021 41.021 38.814 2.207 RESID 539 (D): H 8.333 8.333 8.673 -0.340 RESID 540 (R): N 121.337 121.337 121.292 0.045 RESID 540 (R): HA 4.363 4.363 4.141 0.222 RESID 540 (R): C 176.889 176.889 176.326 0.563 RESID 540 (R): CA 56.406 56.406 57.858 -1.452 RESID 540 (R): CB 30.365 30.365 30.741 -0.376 RESID 540 (R): H 8.293 8.293 7.961 0.332 RESID 541 (S): N 116.606 116.606 113.575 3.031 RESID 541 (S): HA 4.319 4.319 4.667 -0.348 RESID 541 (S): C 175.060 175.060 174.311 0.749 RESID 541 (S): CA 59.655 59.655 57.102 2.553 RESID 541 (S): CB 63.417 63.417 65.415 -1.998 RESID 541 (S): H 8.369 8.369 8.227 0.142 RESID 542 (N): N 120.759 120.759 123.638 -2.879 RESID 542 (N): HA 4.700 4.700 4.648 0.052 RESID 542 (N): C 175.903 175.903 176.787 -0.884 RESID 542 (N): CA 53.788 53.788 54.598 -0.810 RESID 542 (N): CB 38.728 38.728 38.603 0.125 RESID 542 (N): H 8.451 8.451 8.992 -0.541 RESID 543 (E): N 120.886 120.886 120.259 0.627 RESID 543 (E): HA 3.991 3.991 3.962 0.029 RESID 543 (E): C 177.658 177.658 177.901 -0.243 RESID 543 (E): CA 58.789 58.789 58.629 0.160 RESID 543 (E): CB 29.754 29.754 29.130 0.624 RESID 543 (E): H 8.257 8.257 8.773 -0.516 RESID 544 (L): N 119.978 119.978 117.450 2.528 RESID 544 (L): HA 4.087 4.087 4.166 -0.079 RESID 544 (L): C 179.340 179.340 178.785 0.555 RESID 544 (L): CA 57.198 57.198 56.256 0.942 RESID 544 (L): CB 41.611 41.611 41.770 -0.159 RESID 544 (L): H 8.104 8.104 7.621 0.483 RESID 545 (E): N 120.432 120.432 119.606 0.826 RESID 545 (E): HA 4.060 4.060 4.158 -0.098 RESID 545 (E): C 178.371 178.371 178.855 -0.484 RESID 545 (E): CA 58.243 58.243 58.476 -0.233 RESID 545 (E): CB 29.565 29.565 30.044 -0.479 RESID 545 (E): H 7.995 7.995 7.623 0.372 RESID 546 (I): N 119.751 119.751 120.193 -0.442 RESID 546 (I): HA 3.624 3.624 3.799 -0.175 RESID 546 (I): C 178.857 178.857 177.975 0.882 RESID 546 (I): CA 63.839 63.839 63.963 -0.124 RESID 546 (I): CB 37.654 37.654 36.766 0.888 RESID 546 (I): H 7.828 7.828 7.391 0.437 RESID 547 (R): N 120.304 120.304 118.163 2.141 RESID 547 (R): HA 4.357 4.357 4.125 0.232 RESID 547 (R): C 176.842 176.842 177.979 -1.137 RESID 547 (R): CA 57.875 57.875 58.240 -0.365 RESID 547 (R): CB 30.460 30.460 29.632 0.828 RESID 547 (R): H 8.313 8.313 8.048 0.265 RESID 548 (G): N 104.777 104.777 105.488 -0.711 RESID 548 (G): C 175.105 175.105 175.036 0.069 RESID 548 (G): CA 45.460 45.460 45.022 0.438 RESID 548 (G): H 7.823 7.823 7.762 0.061 RESID 549 (K): N 122.134 122.134 122.291 -0.157 RESID 549 (K): HA 4.377 4.377 4.503 -0.126 RESID 549 (K): C 175.156 175.156 175.497 -0.341 RESID 549 (K): CA 57.373 57.373 56.549 0.824 RESID 549 (K): CB 32.147 32.147 33.257 -1.110 RESID 549 (K): H 7.257 7.257 7.744 -0.487 RESID 550 (Y): N 117.482 117.482 118.458 -0.976 RESID 550 (Y): HA 5.758 5.758 5.719 0.039 RESID 550 (Y): C 174.650 174.650 174.062 0.588 RESID 550 (Y): CA 56.030 56.030 56.139 -0.109 RESID 550 (Y): CB 42.227 42.227 41.747 0.480 RESID 550 (Y): H 8.108 8.108 7.994 0.114 RESID 551 (V): N 117.964 117.964 113.509 4.455 RESID 551 (V): HA 4.459 4.459 4.458 0.001 RESID 551 (V): C 174.974 174.974 174.233 0.741 RESID 551 (V): CA 60.038 60.038 61.109 -1.071 RESID 551 (V): CB 36.793 36.793 36.174 0.619 RESID 551 (V): H 8.549 8.549 8.555 -0.006 RESID 552 (V): N 126.679 126.679 125.084 1.595 RESID 552 (V): HA 4.159 4.159 4.483 -0.324 RESID 552 (V): C 175.545 175.545 175.473 0.072 RESID 552 (V): CA 63.152 63.152 62.335 0.817 RESID 552 (V): CB 31.958 31.958 32.692 -0.734 RESID 552 (V): H 8.642 8.642 8.362 0.280 RESID 553 (V): N 129.744 129.744 127.588 2.156 RESID 553 (V): HA 2.459 2.459 4.175 -1.716 RESID 553 (V): CA 61.168 61.168 58.209 2.959 RESID 553 (V): CB 31.384 31.384 34.871 -3.487 RESID 553 (V): H 8.341 8.341 8.413 -0.072 RESID 554 (P): HA 4.388 4.388 4.695 -0.307 RESID 554 (P): C 178.374 178.374 176.719 1.655 RESID 554 (P): CA 62.576 62.576 62.287 0.289 RESID 554 (P): CB 32.755 32.755 32.691 0.064 RESID 555 (E): N 122.440 122.440 121.892 0.548 RESID 555 (E): HA 4.054 4.054 3.892 0.162 RESID 555 (E): C 176.757 176.757 177.975 -1.218 RESID 555 (E): CA 58.501 58.501 58.668 -0.167 RESID 555 (E): CB 29.413 29.413 28.293 1.120 RESID 555 (E): H 8.904 8.904 8.819 0.085 RESID 556 (T): N 104.703 104.703 110.506 -5.803 RESID 556 (T): HA 4.152 4.152 4.235 -0.083 RESID 556 (T): C 175.161 175.161 175.733 -0.572 RESID 556 (T): CA 61.379 61.379 63.286 -1.907 RESID 556 (T): CB 68.976 68.976 68.560 0.416 RESID 556 (T): H 7.160 7.160 8.053 -0.893 RESID 557 (S): N 116.705 116.705 116.879 -0.174 RESID 557 (S): HA 4.529 4.529 4.242 0.287 RESID 557 (S): C 175.325 175.325 174.334 0.991 RESID 557 (S): CA 58.036 58.036 59.458 -1.422 RESID 557 (S): CB 63.214 63.214 63.606 -0.392 RESID 557 (S): H 7.405 7.405 7.420 -0.015 RESID 558 (Q): N 127.356 127.356 119.492 7.864 RESID 558 (Q): HA 4.169 4.169 4.140 0.029 RESID 558 (Q): C 176.491 176.491 175.518 0.973 RESID 558 (Q): CA 57.594 57.594 56.351 1.243 RESID 558 (Q): CB 28.773 28.773 27.024 1.749 RESID 558 (Q): H 8.915 8.915 7.656 1.259 RESID 559 (D): N 116.840 116.840 121.507 -4.667 RESID 559 (D): HA 4.485 4.485 4.158 0.327 RESID 559 (D): C 175.554 175.554 176.073 -0.519 RESID 559 (D): CA 53.203 53.203 55.467 -2.264 RESID 559 (D): CB 40.526 40.526 40.853 -0.327 RESID 559 (D): H 8.275 8.275 9.130 -0.855 RESID 560 (M): N 112.866 112.866 111.731 1.135 RESID 560 (M): HA 3.899 3.899 3.805 0.094 RESID 560 (M): C 175.044 175.044 174.712 0.332 RESID 560 (M): CA 56.400 56.400 56.626 -0.226 RESID 560 (M): CB 30.933 30.933 29.894 1.039 RESID 560 (M): H 7.935 7.935 7.620 0.315 RESID 561 (A): N 122.207 122.207 119.543 2.664 RESID 561 (A): HA 5.911 5.911 5.714 0.197 RESID 561 (A): C 176.577 176.577 175.611 0.966 RESID 561 (A): CA 50.977 50.977 51.563 -0.586 RESID 561 (A): CB 23.287 23.287 22.452 0.835 RESID 561 (A): H 7.910 7.910 7.509 0.401 RESID 562 (F): N 117.027 117.027 123.413 -6.386 RESID 562 (F): HA 4.636 4.636 4.740 -0.104 RESID 562 (F): C 170.988 170.988 173.236 -2.248 RESID 562 (F): CA 56.230 56.230 57.348 -1.118 RESID 562 (F): CB 41.046 41.046 43.526 -2.480 RESID 562 (F): H 8.075 8.075 8.798 -0.723 RESID 563 (K): N 120.420 120.420 125.342 -4.922 RESID 563 (K): HA 4.500 4.500 4.505 -0.005 RESID 563 (K): C 176.093 176.093 175.223 0.870 RESID 563 (K): CA 53.802 53.802 54.775 -0.973 RESID 563 (K): CB 33.679 33.679 32.877 0.802 RESID 563 (K): H 8.392 8.392 7.000 1.392 RESID 564 (X): N 132.535 132.535 10007.700 -9875.170 RESID 564 (X): HA 4.639 4.639 9999.030 -9994.390 RESID 564 (X): C 175.820 175.820 9998.000 -9822.180 RESID 564 (X): CA 57.545 57.545 9996.080 -9938.540 RESID 564 (X): CB 30.650 30.650 9998.540 -9967.890 RESID 564 (X): H 8.456 8.456 9999.330 -9990.870 RESID 565 (P): HA 4.380 4.380 4.353 0.027 RESID 565 (P): C 177.300 177.300 176.927 0.373 RESID 565 (P): CA 64.393 64.393 64.880 -0.487 RESID 565 (P): CB 33.005 33.005 31.725 1.280 RESID 566 (I): N 118.529 118.529 119.023 -0.494 RESID 566 (I): HA 4.131 4.131 3.969 0.162 RESID 566 (I): C 176.361 176.361 177.615 -1.254 RESID 566 (I): CA 63.699 63.699 63.840 -0.141 RESID 566 (I): CB 38.797 38.797 38.404 0.393 RESID 566 (I): H 8.528 8.528 8.079 0.449 RESID 567 (X): N 116.646 116.646 9994.070 -9877.420 RESID 567 (X): HA 4.932 4.932 9999.400 -9994.470 RESID 567 (X): C 176.175 176.175 9999.130 -9822.960 RESID 567 (X): CA 58.801 58.801 9997.070 -9938.270 RESID 567 (X): CB 31.243 31.243 10000.600 -9969.360 RESID 567 (X): H 7.770 7.770 9998.610 -9990.840 RESID 568 (K): N 116.867 116.867 119.641 -2.774 RESID 568 (K): HA 4.015 4.015 3.986 0.029 RESID 568 (K): C 175.290 175.290 175.323 -0.033 RESID 568 (K): CA 57.874 57.874 57.620 0.254 RESID 568 (K): CB 28.635 28.635 29.950 -1.315 RESID 568 (K): H 8.038 8.038 8.207 -0.169 RESID 569 (E): N 120.683 120.683 118.344 2.339 RESID 569 (E): HA 4.472 4.472 4.647 -0.175 RESID 569 (E): C 175.851 175.851 175.534 0.317 RESID 569 (E): CA 56.201 56.201 54.689 1.512 RESID 569 (E): CB 31.343 31.343 32.931 -1.589 RESID 569 (E): H 8.380 8.380 7.652 0.728 RESID 570 (T): N 118.082 118.082 120.120 -2.038 RESID 570 (T): HA 4.378 4.378 4.713 -0.335 RESID 570 (T): C 174.070 174.070 174.304 -0.234 RESID 570 (T): CA 63.174 63.174 62.401 0.773 RESID 570 (T): CB 69.853 69.853 69.456 0.397 RESID 570 (T): H 8.565 8.565 8.543 0.022 RESID 571 (V): N 132.533 132.533 127.892 4.641 RESID 571 (V): HA 3.871 3.871 4.433 -0.562 RESID 571 (V): C 174.198 174.198 174.380 -0.182 RESID 571 (V): CA 62.070 62.070 61.615 0.455 RESID 571 (V): CB 31.930 31.930 33.483 -1.552 RESID 571 (V): H 8.740 8.740 8.614 0.126 RESID 572 (T): N 116.229 116.229 119.645 -3.416 RESID 572 (T): HA 5.243 5.243 5.584 -0.341 RESID 572 (T): C 175.803 175.803 174.814 0.989 RESID 572 (T): CA 60.095 60.095 60.541 -0.446 RESID 572 (T): CB 70.889 70.889 71.971 -1.082 RESID 572 (T): H 8.089 8.089 8.393 -0.304 RESID 573 (G): N 110.544 110.544 112.661 -2.117 RESID 573 (G): C 172.769 172.769 173.914 -1.145 RESID 573 (G): CA 46.434 46.434 45.292 1.142 RESID 573 (G): H 8.871 8.871 8.427 0.444 RESID 574 (V): N 120.833 120.833 119.298 1.535 RESID 574 (V): HA 4.827 4.827 4.859 -0.032 RESID 574 (V): C 173.472 173.472 173.843 -0.371 RESID 574 (V): CA 60.001 60.001 59.323 0.678 RESID 574 (V): CB 35.639 35.639 35.670 -0.031 RESID 574 (V): H 9.473 9.473 8.888 0.585 RESID 575 (Y): N 126.796 126.796 125.350 1.446 RESID 575 (Y): HA 3.561 3.561 4.214 -0.653 RESID 575 (Y): C 174.622 174.622 174.696 -0.074 RESID 575 (Y): CA 58.232 58.232 58.135 0.097 RESID 575 (Y): CB 37.264 37.264 38.538 -1.274 RESID 575 (Y): H 8.410 8.410 8.696 -0.286 RESID 576 (D): N 130.548 130.548 127.430 3.118 RESID 576 (D): HA 4.430 4.430 4.487 -0.057 RESID 576 (D): C 174.399 174.399 175.672 -1.273 RESID 576 (D): CA 52.509 52.509 52.630 -0.121 RESID 576 (D): CB 42.012 42.012 42.328 -0.316 RESID 576 (D): H 8.228 8.228 8.306 -0.078 RESID 577 (E): N 125.178 125.178 124.992 0.186 RESID 577 (E): HA 3.579 3.579 4.131 -0.552 RESID 577 (E): C 178.103 178.103 176.923 1.180 RESID 577 (E): CA 58.707 58.707 57.805 0.902 RESID 577 (E): CB 29.510 29.510 29.886 -0.376 RESID 577 (E): H 8.480 8.480 8.745 -0.265 RESID 578 (E): N 117.933 117.933 118.748 -0.815 RESID 578 (E): HA 3.969 3.969 4.163 -0.194 RESID 578 (E): C 177.632 177.632 177.724 -0.092 RESID 578 (E): CA 59.039 59.039 58.111 0.929 RESID 578 (E): CB 29.386 29.386 29.948 -0.562 RESID 578 (E): H 8.126 8.126 7.908 0.218 RESID 579 (S): N 111.483 111.483 113.258 -1.775 RESID 579 (S): HA 4.343 4.343 4.418 -0.075 RESID 579 (S): C 176.070 176.070 175.303 0.767 RESID 579 (S): CA 58.557 58.557 58.724 -0.167 RESID 579 (S): CB 64.809 64.809 64.579 0.230 RESID 579 (S): H 7.510 7.510 8.227 -0.717 RESID 580 (G): N 113.307 113.307 109.632 3.675 RESID 580 (G): C 173.600 173.600 173.070 0.530 RESID 580 (G): CA 46.106 46.106 44.926 1.180 RESID 580 (G): H 8.196 8.196 7.588 0.608 RESID 581 (E): N 116.623 116.623 116.425 0.198 RESID 581 (E): HA 4.705 4.705 4.726 -0.021 RESID 581 (E): C 174.750 174.750 174.396 0.354 RESID 581 (E): CA 53.869 53.869 53.553 0.316 RESID 581 (E): CB 32.610 32.610 32.758 -0.148 RESID 581 (E): H 6.994 6.994 7.336 -0.342 RESID 582 (W): N 122.364 122.364 120.426 1.938 RESID 582 (W): HA 4.801 4.801 4.973 -0.172 RESID 582 (W): C 176.750 176.750 176.307 0.443 RESID 582 (W): CA 57.033 57.033 58.297 -1.264 RESID 582 (W): CB 28.857 28.857 30.321 -1.464 RESID 582 (W): H 8.841 8.841 8.843 -0.002 RESID 583 (V): N 115.147 115.147 119.845 -4.698 RESID 583 (V): HA 5.116 5.116 5.054 0.062 RESID 583 (V): C 175.063 175.063 174.250 0.813 RESID 583 (V): CA 59.398 59.398 60.318 -0.920 RESID 583 (V): CB 36.769 36.769 36.925 -0.156 RESID 583 (V): H 9.440 9.440 9.358 0.082 RESID 584 (W): N 123.710 123.710 125.155 -1.445 RESID 584 (W): HA 5.250 5.250 5.165 0.085 RESID 584 (W): C 176.436 176.436 174.855 1.581 RESID 584 (W): CA 54.401 54.401 54.932 -0.531 RESID 584 (W): CB 28.443 28.443 30.765 -2.322 RESID 584 (W): H 9.295 9.295 9.197 0.098 RESID 585 (K): N 122.031 122.031 124.221 -2.190 RESID 585 (K): HA 4.563 4.563 4.688 -0.125 RESID 585 (K): C 178.886 178.886 176.758 2.128 RESID 585 (K): CA 56.313 56.313 55.170 1.143 RESID 585 (K): CB 33.433 33.433 35.005 -1.572 RESID 585 (K): H 8.689 8.689 8.695 -0.006 RESID 586 (N): N 123.634 123.634 120.493 3.141 RESID 586 (N): HA 4.903 4.903 4.507 0.396 RESID 586 (N): C 176.043 176.043 173.909 2.134 RESID 586 (N): CA 54.702 54.702 54.345 0.357 RESID 586 (N): CB 37.052 37.052 37.569 -0.518 RESID 586 (N): H 8.830 8.830 8.902 -0.072 RESID 587 (T): N 114.536 114.536 113.913 0.623 RESID 587 (T): HA 5.482 5.482 5.246 0.236 RESID 587 (T): C 171.882 171.882 173.195 -1.313 RESID 587 (T): CA 63.252 63.252 61.349 1.903 RESID 587 (T): CB 73.106 73.106 72.348 0.758 RESID 587 (T): H 8.179 8.179 7.885 0.294 RESID 588 (I): N 120.751 120.751 121.878 -1.127 RESID 588 (I): HA 4.431 4.431 4.438 -0.007 RESID 588 (I): C 171.550 171.550 172.922 -1.372 RESID 588 (I): CA 58.960 58.960 59.524 -0.564 RESID 588 (I): CB 43.352 43.352 41.641 1.711 RESID 588 (I): H 8.984 8.984 9.213 -0.229 RESID 589 (E): N 125.535 125.535 128.634 -3.099 RESID 589 (E): HA 4.811 4.811 4.546 0.265 RESID 589 (E): C 175.587 175.587 174.618 0.969 RESID 589 (E): CA 54.161 54.161 54.386 -0.226 RESID 589 (E): CB 31.623 31.623 30.941 0.682 RESID 589 (E): H 8.337 8.337 8.272 0.065 RESID 590 (V): N 126.684 126.684 123.897 2.787 RESID 590 (V): HA 3.987 3.987 4.310 -0.323 RESID 590 (V): C 176.078 176.078 175.306 0.772 RESID 590 (V): CA 61.574 61.574 61.359 0.215 RESID 590 (V): CB 33.828 33.828 34.452 -0.624 RESID 590 (V): H 9.013 9.013 8.865 0.148 RESID 591 (N): N 127.075 127.075 125.976 1.099 RESID 591 (N): HA 4.303 4.303 4.352 -0.049 RESID 591 (N): C 175.223 175.223 174.969 0.254 RESID 591 (N): CA 54.048 54.048 55.066 -1.018 RESID 591 (N): CB 37.769 37.769 37.387 0.382 RESID 591 (N): H 9.347 9.347 9.066 0.281 RESID 592 (G): N 104.628 104.628 104.148 0.480 RESID 592 (G): C 172.842 172.842 174.317 -1.475 RESID 592 (G): CA 45.281 45.281 44.639 0.642 RESID 592 (G): H 8.990 8.990 8.097 0.893 RESID 593 (K): N 120.387 120.387 120.604 -0.217 RESID 593 (K): HA 4.187 4.187 4.503 -0.316 RESID 593 (K): C 173.344 173.344 175.290 -1.946 RESID 593 (K): CA 54.139 54.139 56.379 -2.240 RESID 593 (K): CB 34.946 34.946 33.907 1.039 RESID 593 (K): H 7.485 7.485 7.891 -0.406 RESID 594 (Y): N 119.730 119.730 119.028 0.702 RESID 594 (Y): HA 4.831 4.831 5.028 -0.197 RESID 594 (Y): C 173.851 173.851 175.607 -1.756 RESID 594 (Y): CA 56.928 56.928 57.255 -0.327 RESID 594 (Y): CB 37.574 37.574 42.084 -4.510 RESID 594 (Y): H 7.092 7.092 8.388 -1.296 RESID 595 (F): N 116.435 116.435 117.802 -1.367 RESID 595 (F): HA 5.038 5.038 4.831 0.207 RESID 595 (F): C 177.013 177.013 174.206 2.807 RESID 595 (F): CA 55.528 55.528 57.160 -1.632 RESID 595 (F): CB 45.398 45.398 44.414 0.984 RESID 595 (F): H 8.459 8.459 9.007 -0.548 RESID 596 (X): N 118.187 118.187 10001.100 -9882.910 RESID 596 (X): HA 6.064 6.064 9999.610 -9993.550 RESID 596 (X): CA 58.668 58.668 9998.790 -9940.120 RESID 596 (X): CB 32.486 32.486 10000.900 -9968.410 RESID 596 (X): H 9.113 9.113 9999.670 -9990.560 RESID 597 (S): N 118.403 118.403 120.495 -2.092 RESID 597 (S): HA 4.798 4.798 4.315 0.483 RESID 597 (S): C 179.336 179.336 176.632 2.704 RESID 597 (S): CA 60.633 60.633 62.202 -1.569 RESID 597 (S): CB 62.965 62.965 63.486 -0.521 RESID 597 (S): H 8.110 8.110 8.999 -0.889 RESID 598 (T): N 111.927 111.927 115.849 -3.922 RESID 598 (T): HA 3.991 3.991 4.163 -0.172 RESID 598 (T): C 178.244 178.244 175.833 2.411 RESID 598 (T): CA 64.766 64.766 65.000 -0.234 RESID 598 (T): CB 67.467 67.467 68.223 -0.756 RESID 598 (T): H 9.120 9.120 8.656 0.464 RESID 599 (X): N 117.596 117.596 9999.470 -9881.870 RESID 599 (X): HA 4.055 4.055 9998.960 -9994.910 RESID 599 (X): C 177.266 177.266 10000.600 -9823.330 RESID 599 (X): CA 63.602 63.602 10002.100 -9938.500 RESID 599 (X): CB 30.014 30.014 9997.740 -9967.730 RESID 599 (X): H 6.935 6.935 9998.820 -9991.890 RESID 600 (Y): N 119.532 119.532 121.380 -1.848 RESID 600 (Y): HA 3.597 3.597 3.952 -0.355 RESID 600 (Y): C 177.533 177.533 177.155 0.378 RESID 600 (Y): CA 62.134 62.134 61.532 0.602 RESID 600 (Y): CB 39.421 39.421 38.169 1.252 RESID 600 (Y): H 8.396 8.396 8.805 -0.409 RESID 601 (X): N 117.457 117.457 9999.120 -9881.660 RESID 601 (X): HA 4.126 4.126 9998.660 -9994.530 RESID 601 (X): CA 60.119 60.119 10002.800 -9942.680 RESID 601 (X): CB 29.903 29.903 9999.070 -9969.170 RESID 601 (X): H 8.417 8.417 9999.290 -9990.870 RESID 602 (E): N 118.228 118.228 117.537 0.691 RESID 602 (E): HA 4.081 4.081 4.164 -0.083 RESID 602 (E): C 177.912 177.912 178.382 -0.470 RESID 602 (E): CA 58.160 58.160 58.153 0.007 RESID 602 (E): CB 29.733 29.733 29.796 -0.063 RESID 602 (E): H 8.094 8.094 7.881 0.213 RESID 603 (T): N 111.252 111.252 114.330 -3.078 RESID 603 (T): HA 4.265 4.265 4.127 0.138 RESID 603 (T): C 175.279 175.279 175.034 0.245 RESID 603 (T): CA 63.116 63.116 64.814 -1.698 RESID 603 (T): CB 69.801 69.801 69.538 0.263 RESID 603 (T): H 7.578 7.578 7.426 0.152 RESID 604 (S): N 117.291 117.291 115.696 1.595 RESID 604 (S): HA 4.221 4.221 3.237 0.984 RESID 604 (S): C 174.838 174.838 173.829 1.009 RESID 604 (S): CA 59.105 59.105 59.190 -0.084 RESID 604 (S): CB 63.387 63.387 62.067 1.320 RESID 604 (S): H 7.849 7.849 7.656 0.193 RESID 605 (Q): N 120.747 120.747 121.896 -1.149 RESID 605 (Q): C 175.801 175.801 175.797 0.004 RESID 605 (Q): CA 56.080 56.080 56.616 -0.536 RESID 605 (Q): CB 28.926 28.926 29.049 -0.123 RESID 605 (Q): H 7.971 7.971 8.220 -0.249 N HA C CA CB H RESID 536 (E): 1.095 -0.008 0.605 0.965 1.981 0.232 RESID 537 (F): -1.547 0.141 -0.722 -1.740 -0.053 0.640 RESID 538 (S): 2.252 -0.352 0.327 0.928 -0.263 -0.245 RESID 539 (D): -1.588 -0.203 0.259 -0.246 2.207 -0.340 RESID 540 (R): 0.045 0.222 0.563 -1.452 -0.376 0.332 RESID 541 (S): 3.031 -0.348 0.749 2.553 -1.998 0.142 RESID 542 (N): -2.879 0.052 -0.884 -0.810 0.125 -0.541 RESID 543 (E): 0.627 0.029 -0.243 0.160 0.624 -0.516 RESID 544 (L): 2.528 -0.079 0.555 0.942 -0.159 0.483 RESID 545 (E): 0.826 -0.098 -0.484 -0.233 -0.479 0.372 RESID 546 (I): -0.442 -0.175 0.882 -0.124 0.888 0.437 RESID 547 (R): 2.141 0.232 -1.137 -0.365 0.828 0.265 RESID 548 (G): -0.711 ----- 0.069 0.438 ----- 0.061 RESID 549 (K): -0.157 -0.126 -0.341 0.824 -1.110 -0.487 RESID 550 (Y): -0.976 0.039 0.588 -0.109 0.480 0.114 RESID 551 (V): 4.455 0.001 0.741 -1.071 0.619 -0.006 RESID 552 (V): 1.595 -0.324 0.072 0.817 -0.734 0.280 RESID 553 (V): 2.156 -1.716 ----- 2.959 -3.487 -0.072 RESID 554 (P): ----- -0.307 1.655 0.289 0.064 ----- RESID 555 (E): 0.548 0.162 -1.218 -0.167 1.120 0.085 RESID 556 (T): -5.803 -0.083 -0.572 -1.907 0.416 -0.893 RESID 557 (S): -0.174 0.287 0.991 -1.422 -0.392 -0.015 RESID 558 (Q): 7.864 0.029 0.973 1.243 1.749 1.259 RESID 559 (D): -4.667 0.327 -0.519 -2.264 -0.327 -0.855 RESID 560 (M): 1.135 0.094 0.332 -0.226 1.039 0.315 RESID 561 (A): 2.664 0.197 0.966 -0.586 0.835 0.401 RESID 562 (F): -6.386 -0.104 -2.248 -1.118 -2.480 -0.723 RESID 563 (K): -4.922 -0.005 0.870 -0.973 0.802 1.392 RESID 564 (X): -9875.170 -9994.390 -9822.180 -9938.540 -9967.890 -9990.870 RESID 565 (P): ----- 0.027 0.373 -0.487 1.280 ----- RESID 566 (I): -0.494 0.162 -1.254 -0.141 0.393 0.449 RESID 567 (X): -9877.420 -9994.470 -9822.960 -9938.270 -9969.360 -9990.840 RESID 568 (K): -2.774 0.029 -0.033 0.254 -1.315 -0.169 RESID 569 (E): 2.339 -0.175 0.317 1.512 -1.589 0.728 RESID 570 (T): -2.038 -0.335 -0.234 0.773 0.397 0.022 RESID 571 (V): 4.641 -0.562 -0.182 0.455 -1.552 0.126 RESID 572 (T): -3.416 -0.341 0.989 -0.446 -1.082 -0.304 RESID 573 (G): -2.117 ----- -1.145 1.142 ----- 0.444 RESID 574 (V): 1.535 -0.032 -0.371 0.678 -0.031 0.585 RESID 575 (Y): 1.446 -0.653 -0.074 0.097 -1.274 -0.286 RESID 576 (D): 3.118 -0.057 -1.273 -0.121 -0.316 -0.078 RESID 577 (E): 0.186 -0.552 1.180 0.902 -0.376 -0.265 RESID 578 (E): -0.815 -0.194 -0.092 0.929 -0.562 0.218 RESID 579 (S): -1.775 -0.075 0.767 -0.167 0.230 -0.717 RESID 580 (G): 3.675 ----- 0.530 1.180 ----- 0.608 RESID 581 (E): 0.198 -0.021 0.354 0.316 -0.148 -0.342 RESID 582 (W): 1.938 -0.172 0.443 -1.264 -1.464 -0.002 RESID 583 (V): -4.698 0.062 0.813 -0.920 -0.156 0.082 RESID 584 (W): -1.445 0.085 1.581 -0.531 -2.322 0.098 RESID 585 (K): -2.190 -0.125 2.128 1.143 -1.572 -0.006 RESID 586 (N): 3.141 0.396 2.134 0.357 -0.518 -0.072 RESID 587 (T): 0.623 0.236 -1.313 1.903 0.758 0.294 RESID 588 (I): -1.127 -0.007 -1.372 -0.564 1.711 -0.229 RESID 589 (E): -3.099 0.265 0.969 -0.226 0.682 0.065 RESID 590 (V): 2.787 -0.323 0.772 0.215 -0.624 0.148 RESID 591 (N): 1.099 -0.049 0.254 -1.018 0.382 0.281 RESID 592 (G): 0.480 ----- -1.475 0.642 ----- 0.893 RESID 593 (K): -0.217 -0.316 -1.946 -2.240 1.039 -0.406 RESID 594 (Y): 0.702 -0.197 -1.756 -0.327 -4.510 -1.296 RESID 595 (F): -1.367 0.207 2.807 -1.632 0.984 -0.548 RESID 596 (X): -9882.910 -9993.550 ----- -9940.120 -9968.410 -9990.560 RESID 597 (S): -2.092 0.483 2.704 -1.569 -0.521 -0.889 RESID 598 (T): -3.922 -0.172 2.411 -0.234 -0.756 0.464 RESID 599 (X): -9881.870 -9994.910 -9823.330 -9938.500 -9967.730 -9991.890 RESID 600 (Y): -1.848 -0.355 0.378 0.602 1.252 -0.409 RESID 601 (X): -9881.660 -9994.530 ----- -9942.680 -9969.170 -9990.870 RESID 602 (E): 0.691 -0.083 -0.470 0.007 -0.063 0.213 RESID 603 (T): -3.078 0.138 0.245 -1.698 0.263 0.152 RESID 604 (S): 1.595 0.984 1.009 -0.084 1.320 0.193 RESID 605 (Q): -1.149 ----- 0.004 -0.536 -0.123 -0.249 DATA CS_STAT_INFO N RMS: 2679.040 ppm Count: 68 Average Difference: 726.556 +/- 2597.810 ppm DATA CS_STAT_INFO HA RMS: 2597.913 ppm Count: 74 Average Difference: 675.343 +/- 2525.721 ppm DATA CS_STAT_INFO C RMS: 2063.206 ppm Count: 68 Average Difference: 433.174 +/- 2032.219 ppm DATA CS_STAT_INFO CA RMS: 2637.702 ppm Count: 71 Average Difference: 700.021 +/- 2561.217 ppm DATA CS_STAT_INFO CB RMS: 2723.190 ppm Count: 67 Average Difference: 744.036 +/- 2639.346 ppm DATA CS_STAT_INFO HN RMS: 2709.192 ppm Count: 68 Average Difference: 734.605 +/- 2627.084 ppm ############################################################################ For conformer 13: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.485 -0.020 RESID 535 (S): C 174.718 174.718 174.927 -0.209 RESID 535 (S): CA 58.323 58.323 57.934 0.389 RESID 535 (S): CB 63.845 63.845 63.896 -0.051 RESID 536 (E): N 122.899 122.899 123.943 -1.044 RESID 536 (E): HA 4.201 4.201 4.390 -0.189 RESID 536 (E): C 176.241 176.241 175.210 1.031 RESID 536 (E): CA 57.077 57.077 56.731 0.346 RESID 536 (E): CB 29.832 29.832 30.096 -0.264 RESID 536 (E): H 8.638 8.638 8.509 0.129 RESID 537 (F): N 120.390 120.390 121.249 -0.859 RESID 537 (F): HA 4.641 4.641 4.614 0.027 RESID 537 (F): C 176.005 176.005 174.448 1.557 RESID 537 (F): CA 57.804 57.804 57.235 0.569 RESID 537 (F): CB 39.450 39.450 40.929 -1.479 RESID 537 (F): H 8.266 8.266 8.094 0.172 RESID 538 (S): N 117.148 117.148 118.762 -1.614 RESID 538 (S): HA 4.399 4.399 4.507 -0.108 RESID 538 (S): C 174.167 174.167 172.344 1.823 RESID 538 (S): CA 58.437 58.437 57.987 0.450 RESID 538 (S): CB 63.956 63.956 63.385 0.571 RESID 538 (S): H 8.194 8.194 7.011 1.183 RESID 539 (D): N 122.404 122.404 125.597 -3.193 RESID 539 (D): HA 4.586 4.586 4.720 -0.134 RESID 539 (D): C 176.496 176.496 175.472 1.024 RESID 539 (D): CA 54.471 54.471 54.074 0.397 RESID 539 (D): CB 41.021 41.021 40.727 0.294 RESID 539 (D): H 8.333 8.333 8.511 -0.178 RESID 540 (R): N 121.337 121.337 124.224 -2.887 RESID 540 (R): HA 4.363 4.363 4.580 -0.217 RESID 540 (R): C 176.889 176.889 175.190 1.699 RESID 540 (R): CA 56.406 56.406 54.672 1.734 RESID 540 (R): CB 30.365 30.365 30.728 -0.363 RESID 540 (R): H 8.293 8.293 7.732 0.561 RESID 541 (S): N 116.606 116.606 114.854 1.752 RESID 541 (S): HA 4.319 4.319 4.470 -0.151 RESID 541 (S): C 175.060 175.060 175.752 -0.692 RESID 541 (S): CA 59.655 59.655 57.376 2.279 RESID 541 (S): CB 63.417 63.417 64.105 -0.688 RESID 541 (S): H 8.369 8.369 8.475 -0.106 RESID 542 (N): N 120.759 120.759 121.304 -0.545 RESID 542 (N): HA 4.700 4.700 4.587 0.113 RESID 542 (N): C 175.903 175.903 176.634 -0.731 RESID 542 (N): CA 53.788 53.788 53.985 -0.197 RESID 542 (N): CB 38.728 38.728 37.979 0.749 RESID 542 (N): H 8.451 8.451 8.824 -0.373 RESID 543 (E): N 120.886 120.886 120.944 -0.058 RESID 543 (E): HA 3.991 3.991 3.981 0.010 RESID 543 (E): C 177.658 177.658 177.902 -0.244 RESID 543 (E): CA 58.789 58.789 58.732 0.057 RESID 543 (E): CB 29.754 29.754 28.914 0.840 RESID 543 (E): H 8.257 8.257 7.745 0.512 RESID 544 (L): N 119.978 119.978 119.861 0.117 RESID 544 (L): HA 4.087 4.087 3.937 0.150 RESID 544 (L): C 179.340 179.340 179.147 0.193 RESID 544 (L): CA 57.198 57.198 57.124 0.074 RESID 544 (L): CB 41.611 41.611 41.470 0.141 RESID 544 (L): H 8.104 8.104 7.763 0.341 RESID 545 (E): N 120.432 120.432 119.698 0.734 RESID 545 (E): HA 4.060 4.060 4.058 0.002 RESID 545 (E): C 178.371 178.371 178.674 -0.303 RESID 545 (E): CA 58.243 58.243 59.205 -0.962 RESID 545 (E): CB 29.565 29.565 29.781 -0.216 RESID 545 (E): H 7.995 7.995 7.674 0.321 RESID 546 (I): N 119.751 119.751 118.482 1.269 RESID 546 (I): HA 3.624 3.624 3.771 -0.147 RESID 546 (I): C 178.857 178.857 178.035 0.822 RESID 546 (I): CA 63.839 63.839 63.691 0.148 RESID 546 (I): CB 37.654 37.654 37.630 0.024 RESID 546 (I): H 7.828 7.828 7.198 0.630 RESID 547 (R): N 120.304 120.304 119.797 0.507 RESID 547 (R): HA 4.357 4.357 4.310 0.047 RESID 547 (R): C 176.842 176.842 178.507 -1.665 RESID 547 (R): CA 57.875 57.875 59.012 -1.137 RESID 547 (R): CB 30.460 30.460 30.074 0.386 RESID 547 (R): H 8.313 8.313 8.230 0.083 RESID 548 (G): N 104.777 104.777 105.716 -0.939 RESID 548 (G): C 175.105 175.105 174.696 0.409 RESID 548 (G): CA 45.460 45.460 45.001 0.459 RESID 548 (G): H 7.823 7.823 7.540 0.283 RESID 549 (K): N 122.134 122.134 121.601 0.533 RESID 549 (K): HA 4.377 4.377 4.279 0.098 RESID 549 (K): C 175.156 175.156 175.380 -0.224 RESID 549 (K): CA 57.373 57.373 56.639 0.734 RESID 549 (K): CB 32.147 32.147 32.644 -0.497 RESID 549 (K): H 7.257 7.257 7.471 -0.214 RESID 550 (Y): N 117.482 117.482 117.613 -0.131 RESID 550 (Y): HA 5.758 5.758 5.789 -0.031 RESID 550 (Y): C 174.650 174.650 173.882 0.768 RESID 550 (Y): CA 56.030 56.030 54.614 1.416 RESID 550 (Y): CB 42.227 42.227 41.707 0.520 RESID 550 (Y): H 8.108 8.108 8.174 -0.066 RESID 551 (V): N 117.964 117.964 113.899 4.065 RESID 551 (V): HA 4.459 4.459 4.512 -0.053 RESID 551 (V): C 174.974 174.974 174.428 0.546 RESID 551 (V): CA 60.038 60.038 61.006 -0.968 RESID 551 (V): CB 36.793 36.793 35.739 1.054 RESID 551 (V): H 8.549 8.549 8.186 0.363 RESID 552 (V): N 126.679 126.679 125.417 1.262 RESID 552 (V): HA 4.159 4.159 4.217 -0.058 RESID 552 (V): C 175.545 175.545 175.044 0.501 RESID 552 (V): CA 63.152 63.152 62.075 1.077 RESID 552 (V): CB 31.958 31.958 32.670 -0.712 RESID 552 (V): H 8.642 8.642 8.414 0.228 RESID 553 (V): N 129.744 129.744 128.667 1.077 RESID 553 (V): HA 2.459 2.459 4.250 -1.791 RESID 553 (V): CA 61.168 61.168 58.461 2.707 RESID 553 (V): CB 31.384 31.384 34.060 -2.676 RESID 553 (V): H 8.341 8.341 8.350 -0.009 RESID 554 (P): HA 4.388 4.388 4.610 -0.222 RESID 554 (P): C 178.374 178.374 177.721 0.653 RESID 554 (P): CA 62.576 62.576 62.606 -0.030 RESID 554 (P): CB 32.755 32.755 32.561 0.194 RESID 555 (E): N 122.440 122.440 122.412 0.028 RESID 555 (E): HA 4.054 4.054 3.871 0.183 RESID 555 (E): C 176.757 176.757 176.716 0.041 RESID 555 (E): CA 58.501 58.501 59.098 -0.597 RESID 555 (E): CB 29.413 29.413 29.293 0.120 RESID 555 (E): H 8.904 8.904 8.881 0.023 RESID 556 (T): N 104.703 104.703 108.205 -3.502 RESID 556 (T): HA 4.152 4.152 4.158 -0.006 RESID 556 (T): C 175.161 175.161 174.903 0.258 RESID 556 (T): CA 61.379 61.379 62.821 -1.442 RESID 556 (T): CB 68.976 68.976 68.524 0.452 RESID 556 (T): H 7.160 7.160 7.745 -0.585 RESID 557 (S): N 116.705 116.705 117.853 -1.148 RESID 557 (S): HA 4.529 4.529 4.376 0.153 RESID 557 (S): C 175.325 175.325 174.126 1.199 RESID 557 (S): CA 58.036 58.036 58.382 -0.346 RESID 557 (S): CB 63.214 63.214 63.226 -0.012 RESID 557 (S): H 7.405 7.405 7.415 -0.010 RESID 558 (Q): N 127.356 127.356 128.778 -1.422 RESID 558 (Q): HA 4.169 4.169 4.140 0.029 RESID 558 (Q): C 176.491 176.491 175.928 0.563 RESID 558 (Q): CA 57.594 57.594 57.395 0.199 RESID 558 (Q): CB 28.773 28.773 28.946 -0.173 RESID 558 (Q): H 8.915 8.915 8.641 0.274 RESID 559 (D): N 116.840 116.840 121.023 -4.183 RESID 559 (D): HA 4.485 4.485 4.155 0.330 RESID 559 (D): C 175.554 175.554 176.360 -0.806 RESID 559 (D): CA 53.203 53.203 55.335 -2.132 RESID 559 (D): CB 40.526 40.526 39.825 0.701 RESID 559 (D): H 8.275 8.275 8.939 -0.664 RESID 560 (M): N 112.866 112.866 113.657 -0.791 RESID 560 (M): HA 3.899 3.899 3.654 0.245 RESID 560 (M): C 175.044 175.044 174.343 0.701 RESID 560 (M): CA 56.400 56.400 56.412 -0.012 RESID 560 (M): CB 30.933 30.933 30.212 0.721 RESID 560 (M): H 7.935 7.935 7.849 0.086 RESID 561 (A): N 122.207 122.207 119.384 2.823 RESID 561 (A): HA 5.911 5.911 5.859 0.052 RESID 561 (A): C 176.577 176.577 175.641 0.936 RESID 561 (A): CA 50.977 50.977 51.645 -0.668 RESID 561 (A): CB 23.287 23.287 22.875 0.412 RESID 561 (A): H 7.910 7.910 7.524 0.386 RESID 562 (F): N 117.027 117.027 122.473 -5.446 RESID 562 (F): HA 4.636 4.636 4.752 -0.116 RESID 562 (F): C 170.988 170.988 173.147 -2.159 RESID 562 (F): CA 56.230 56.230 57.202 -0.972 RESID 562 (F): CB 41.046 41.046 43.214 -2.167 RESID 562 (F): H 8.075 8.075 8.571 -0.496 RESID 563 (K): N 120.420 120.420 124.966 -4.546 RESID 563 (K): HA 4.500 4.500 4.598 -0.098 RESID 563 (K): C 176.093 176.093 175.386 0.707 RESID 563 (K): CA 53.802 53.802 54.426 -0.624 RESID 563 (K): CB 33.679 33.679 33.057 0.622 RESID 563 (K): H 8.392 8.392 7.073 1.319 RESID 564 (X): N 132.535 132.535 10008.500 -9875.960 RESID 564 (X): HA 4.639 4.639 9999.000 -9994.360 RESID 564 (X): C 175.820 175.820 9997.680 -9821.860 RESID 564 (X): CA 57.545 57.545 9996.790 -9939.250 RESID 564 (X): CB 30.650 30.650 9998.120 -9967.470 RESID 564 (X): H 8.456 8.456 9999.390 -9990.930 RESID 565 (P): HA 4.380 4.380 4.310 0.070 RESID 565 (P): C 177.300 177.300 176.612 0.688 RESID 565 (P): CA 64.393 64.393 64.632 -0.239 RESID 565 (P): CB 33.005 33.005 31.938 1.067 RESID 566 (I): N 118.529 118.529 117.015 1.514 RESID 566 (I): HA 4.131 4.131 3.985 0.146 RESID 566 (I): C 176.361 176.361 177.628 -1.267 RESID 566 (I): CA 63.699 63.699 63.203 0.496 RESID 566 (I): CB 38.797 38.797 38.548 0.249 RESID 566 (I): H 8.528 8.528 7.917 0.611 RESID 567 (X): N 116.646 116.646 9993.620 -9876.970 RESID 567 (X): HA 4.932 4.932 9999.400 -9994.470 RESID 567 (X): C 176.175 176.175 9998.780 -9822.610 RESID 567 (X): CA 58.801 58.801 9997.550 -9938.750 RESID 567 (X): CB 31.243 31.243 10000.800 -9969.560 RESID 567 (X): H 7.770 7.770 9998.660 -9990.890 RESID 568 (K): N 116.867 116.867 118.705 -1.838 RESID 568 (K): HA 4.015 4.015 3.961 0.054 RESID 568 (K): C 175.290 175.290 175.188 0.102 RESID 568 (K): CA 57.874 57.874 57.398 0.476 RESID 568 (K): CB 28.635 28.635 29.292 -0.657 RESID 568 (K): H 8.038 8.038 8.169 -0.131 RESID 569 (E): N 120.683 120.683 118.647 2.036 RESID 569 (E): HA 4.472 4.472 4.659 -0.187 RESID 569 (E): C 175.851 175.851 175.675 0.176 RESID 569 (E): CA 56.201 56.201 54.712 1.488 RESID 569 (E): CB 31.343 31.343 32.831 -1.488 RESID 569 (E): H 8.380 8.380 7.606 0.774 RESID 570 (T): N 118.082 118.082 119.970 -1.888 RESID 570 (T): HA 4.378 4.378 4.747 -0.369 RESID 570 (T): C 174.070 174.070 174.743 -0.673 RESID 570 (T): CA 63.174 63.174 62.708 0.466 RESID 570 (T): CB 69.853 69.853 68.898 0.954 RESID 570 (T): H 8.565 8.565 8.648 -0.083 RESID 571 (V): N 132.533 132.533 126.800 5.733 RESID 571 (V): HA 3.871 3.871 4.448 -0.577 RESID 571 (V): C 174.198 174.198 174.757 -0.559 RESID 571 (V): CA 62.070 62.070 61.813 0.257 RESID 571 (V): CB 31.930 31.930 33.422 -1.492 RESID 571 (V): H 8.740 8.740 8.730 0.010 RESID 572 (T): N 116.229 116.229 117.016 -0.787 RESID 572 (T): HA 5.243 5.243 5.386 -0.143 RESID 572 (T): C 175.803 175.803 174.493 1.310 RESID 572 (T): CA 60.095 60.095 59.709 0.387 RESID 572 (T): CB 70.889 70.889 72.490 -1.601 RESID 572 (T): H 8.089 8.089 8.045 0.044 RESID 573 (G): N 110.544 110.544 110.638 -0.094 RESID 573 (G): C 172.769 172.769 174.768 -1.999 RESID 573 (G): CA 46.434 46.434 44.652 1.782 RESID 573 (G): H 8.871 8.871 8.268 0.603 RESID 574 (V): N 120.833 120.833 117.273 3.560 RESID 574 (V): HA 4.827 4.827 4.703 0.124 RESID 574 (V): C 173.472 173.472 174.474 -1.002 RESID 574 (V): CA 60.001 60.001 59.886 0.115 RESID 574 (V): CB 35.639 35.639 35.533 0.106 RESID 574 (V): H 9.473 9.473 8.759 0.714 RESID 575 (Y): N 126.796 126.796 126.033 0.763 RESID 575 (Y): HA 3.561 3.561 4.996 -1.435 RESID 575 (Y): C 174.622 174.622 174.861 -0.239 RESID 575 (Y): CA 58.232 58.232 56.132 2.100 RESID 575 (Y): CB 37.264 37.264 37.667 -0.403 RESID 575 (Y): H 8.410 8.410 8.922 -0.512 RESID 576 (D): N 130.548 130.548 128.220 2.328 RESID 576 (D): HA 4.430 4.430 4.594 -0.164 RESID 576 (D): C 174.399 174.399 175.863 -1.464 RESID 576 (D): CA 52.509 52.509 53.909 -1.400 RESID 576 (D): CB 42.012 42.012 41.745 0.267 RESID 576 (D): H 8.228 8.228 8.675 -0.447 RESID 577 (E): N 125.178 125.178 125.257 -0.079 RESID 577 (E): HA 3.579 3.579 3.883 -0.304 RESID 577 (E): C 178.103 178.103 177.053 1.050 RESID 577 (E): CA 58.707 58.707 57.505 1.202 RESID 577 (E): CB 29.510 29.510 29.808 -0.298 RESID 577 (E): H 8.480 8.480 8.500 -0.020 RESID 578 (E): N 117.933 117.933 119.886 -1.953 RESID 578 (E): HA 3.969 3.969 4.173 -0.204 RESID 578 (E): C 177.632 177.632 178.037 -0.405 RESID 578 (E): CA 59.039 59.039 58.517 0.522 RESID 578 (E): CB 29.386 29.386 30.038 -0.652 RESID 578 (E): H 8.126 8.126 8.071 0.055 RESID 579 (S): N 111.483 111.483 112.363 -0.880 RESID 579 (S): HA 4.343 4.343 4.506 -0.163 RESID 579 (S): C 176.070 176.070 174.642 1.428 RESID 579 (S): CA 58.557 58.557 58.775 -0.218 RESID 579 (S): CB 64.809 64.809 64.682 0.127 RESID 579 (S): H 7.510 7.510 8.514 -1.004 RESID 580 (G): N 113.307 113.307 109.480 3.827 RESID 580 (G): C 173.600 173.600 173.528 0.072 RESID 580 (G): CA 46.106 46.106 45.342 0.764 RESID 580 (G): H 8.196 8.196 7.955 0.241 RESID 581 (E): N 116.623 116.623 118.265 -1.642 RESID 581 (E): HA 4.705 4.705 4.508 0.197 RESID 581 (E): C 174.750 174.750 174.606 0.144 RESID 581 (E): CA 53.869 53.869 53.753 0.116 RESID 581 (E): CB 32.610 32.610 32.538 0.072 RESID 581 (E): H 6.994 6.994 7.977 -0.983 RESID 582 (W): N 122.364 122.364 117.970 4.394 RESID 582 (W): HA 4.801 4.801 5.252 -0.451 RESID 582 (W): C 176.750 176.750 176.249 0.501 RESID 582 (W): CA 57.033 57.033 56.625 0.408 RESID 582 (W): CB 28.857 28.857 31.092 -2.235 RESID 582 (W): H 8.841 8.841 8.430 0.411 RESID 583 (V): N 115.147 115.147 119.451 -4.304 RESID 583 (V): HA 5.116 5.116 4.870 0.246 RESID 583 (V): C 175.063 175.063 174.159 0.904 RESID 583 (V): CA 59.398 59.398 59.918 -0.520 RESID 583 (V): CB 36.769 36.769 36.726 0.043 RESID 583 (V): H 9.440 9.440 9.314 0.126 RESID 584 (W): N 123.710 123.710 126.533 -2.823 RESID 584 (W): HA 5.250 5.250 5.102 0.148 RESID 584 (W): C 176.436 176.436 174.745 1.691 RESID 584 (W): CA 54.401 54.401 54.846 -0.445 RESID 584 (W): CB 28.443 28.443 30.233 -1.790 RESID 584 (W): H 9.295 9.295 9.108 0.187 RESID 585 (K): N 122.031 122.031 122.978 -0.947 RESID 585 (K): HA 4.563 4.563 4.943 -0.380 RESID 585 (K): C 178.886 178.886 177.429 1.457 RESID 585 (K): CA 56.313 56.313 54.159 2.154 RESID 585 (K): CB 33.433 33.433 34.602 -1.169 RESID 585 (K): H 8.689 8.689 8.441 0.248 RESID 586 (N): N 123.634 123.634 120.387 3.247 RESID 586 (N): HA 4.903 4.903 4.448 0.455 RESID 586 (N): C 176.043 176.043 173.879 2.164 RESID 586 (N): CA 54.702 54.702 54.154 0.548 RESID 586 (N): CB 37.052 37.052 37.916 -0.864 RESID 586 (N): H 8.830 8.830 9.137 -0.307 RESID 587 (T): N 114.536 114.536 114.771 -0.235 RESID 587 (T): HA 5.482 5.482 5.274 0.208 RESID 587 (T): C 171.882 171.882 173.279 -1.397 RESID 587 (T): CA 63.252 63.252 62.175 1.077 RESID 587 (T): CB 73.106 73.106 72.559 0.547 RESID 587 (T): H 8.179 8.179 7.904 0.276 RESID 588 (I): N 120.751 120.751 121.492 -0.741 RESID 588 (I): HA 4.431 4.431 4.510 -0.079 RESID 588 (I): C 171.550 171.550 172.761 -1.211 RESID 588 (I): CA 58.960 58.960 59.781 -0.821 RESID 588 (I): CB 43.352 43.352 41.685 1.667 RESID 588 (I): H 8.984 8.984 9.102 -0.118 RESID 589 (E): N 125.535 125.535 128.364 -2.829 RESID 589 (E): HA 4.811 4.811 4.759 0.052 RESID 589 (E): C 175.587 175.587 174.540 1.047 RESID 589 (E): CA 54.161 54.161 54.116 0.045 RESID 589 (E): CB 31.623 31.623 31.737 -0.114 RESID 589 (E): H 8.337 8.337 8.275 0.062 RESID 590 (V): N 126.684 126.684 125.929 0.755 RESID 590 (V): HA 3.987 3.987 4.376 -0.389 RESID 590 (V): C 176.078 176.078 175.826 0.252 RESID 590 (V): CA 61.574 61.574 61.025 0.549 RESID 590 (V): CB 33.828 33.828 33.924 -0.096 RESID 590 (V): H 9.013 9.013 8.978 0.035 RESID 591 (N): N 127.075 127.075 125.991 1.084 RESID 591 (N): HA 4.303 4.303 4.354 -0.051 RESID 591 (N): C 175.223 175.223 175.503 -0.280 RESID 591 (N): CA 54.048 54.048 55.390 -1.342 RESID 591 (N): CB 37.769 37.769 38.291 -0.522 RESID 591 (N): H 9.347 9.347 9.303 0.044 RESID 592 (G): N 104.628 104.628 106.884 -2.256 RESID 592 (G): C 172.842 172.842 173.020 -0.178 RESID 592 (G): CA 45.281 45.281 44.843 0.438 RESID 592 (G): H 8.990 8.990 8.313 0.677 RESID 593 (K): N 120.387 120.387 121.563 -1.176 RESID 593 (K): HA 4.187 4.187 4.689 -0.502 RESID 593 (K): C 173.344 173.344 175.344 -2.000 RESID 593 (K): CA 54.139 54.139 54.872 -0.733 RESID 593 (K): CB 34.946 34.946 34.998 -0.052 RESID 593 (K): H 7.485 7.485 7.956 -0.471 RESID 594 (Y): N 119.730 119.730 120.052 -0.322 RESID 594 (Y): HA 4.831 4.831 4.849 -0.018 RESID 594 (Y): C 173.851 173.851 175.682 -1.831 RESID 594 (Y): CA 56.928 56.928 57.690 -0.762 RESID 594 (Y): CB 37.574 37.574 40.809 -3.235 RESID 594 (Y): H 7.092 7.092 8.332 -1.240 RESID 595 (F): N 116.435 116.435 117.979 -1.544 RESID 595 (F): HA 5.038 5.038 4.843 0.195 RESID 595 (F): C 177.013 177.013 174.106 2.907 RESID 595 (F): CA 55.528 55.528 57.161 -1.633 RESID 595 (F): CB 45.398 45.398 44.432 0.966 RESID 595 (F): H 8.459 8.459 9.040 -0.581 RESID 596 (X): N 118.187 118.187 10000.700 -9882.510 RESID 596 (X): HA 6.064 6.064 9999.630 -9993.570 RESID 596 (X): CA 58.668 58.668 9998.550 -9939.880 RESID 596 (X): CB 32.486 32.486 10001.000 -9968.510 RESID 596 (X): H 9.113 9.113 9999.790 -9990.680 RESID 597 (S): N 118.403 118.403 120.931 -2.528 RESID 597 (S): HA 4.798 4.798 4.273 0.525 RESID 597 (S): C 179.336 179.336 176.691 2.645 RESID 597 (S): CA 60.633 60.633 62.267 -1.634 RESID 597 (S): CB 62.965 62.965 63.443 -0.478 RESID 597 (S): H 8.110 8.110 8.966 -0.856 RESID 598 (T): N 111.927 111.927 116.444 -4.517 RESID 598 (T): HA 3.991 3.991 4.107 -0.116 RESID 598 (T): C 178.244 178.244 176.110 2.134 RESID 598 (T): CA 64.766 64.766 65.702 -0.936 RESID 598 (T): CB 67.467 67.467 68.121 -0.654 RESID 598 (T): H 9.120 9.120 8.541 0.579 RESID 599 (X): N 117.596 117.596 10000.700 -9883.100 RESID 599 (X): HA 4.055 4.055 9998.880 -9994.830 RESID 599 (X): C 177.266 177.266 10001.000 -9823.730 RESID 599 (X): CA 63.602 63.602 10003.200 -9939.600 RESID 599 (X): CB 30.014 30.014 9997.290 -9967.280 RESID 599 (X): H 6.935 6.935 9998.940 -9992.010 RESID 600 (Y): N 119.532 119.532 120.696 -1.164 RESID 600 (Y): HA 3.597 3.597 3.933 -0.336 RESID 600 (Y): C 177.533 177.533 176.872 0.661 RESID 600 (Y): CA 62.134 62.134 61.966 0.168 RESID 600 (Y): CB 39.421 39.421 38.408 1.013 RESID 600 (Y): H 8.396 8.396 8.698 -0.302 RESID 601 (X): N 117.457 117.457 9996.930 -9879.470 RESID 601 (X): HA 4.126 4.126 9998.740 -9994.610 RESID 601 (X): CA 60.119 60.119 10002.800 -9942.680 RESID 601 (X): CB 29.903 29.903 9999.320 -9969.420 RESID 601 (X): H 8.417 8.417 9999.020 -9990.600 RESID 602 (E): N 118.228 118.228 118.926 -0.698 RESID 602 (E): HA 4.081 4.081 4.169 -0.088 RESID 602 (E): C 177.912 177.912 178.061 -0.149 RESID 602 (E): CA 58.160 58.160 58.968 -0.808 RESID 602 (E): CB 29.733 29.733 29.341 0.392 RESID 602 (E): H 8.094 8.094 8.166 -0.072 RESID 603 (T): N 111.252 111.252 112.988 -1.736 RESID 603 (T): HA 4.265 4.265 4.297 -0.032 RESID 603 (T): C 175.279 175.279 173.991 1.288 RESID 603 (T): CA 63.116 63.116 62.775 0.341 RESID 603 (T): CB 69.801 69.801 68.778 1.023 RESID 603 (T): H 7.578 7.578 7.544 0.034 RESID 604 (S): N 117.291 117.291 117.626 -0.335 RESID 604 (S): HA 4.221 4.221 3.961 0.260 RESID 604 (S): C 174.838 174.838 174.792 0.046 RESID 604 (S): CA 59.105 59.105 58.269 0.836 RESID 604 (S): CB 63.387 63.387 63.742 -0.355 RESID 604 (S): H 7.849 7.849 7.199 0.650 RESID 605 (Q): N 120.747 120.747 124.837 -4.090 RESID 605 (Q): C 175.801 175.801 175.890 -0.089 RESID 605 (Q): CA 56.080 56.080 55.741 0.339 RESID 605 (Q): CB 28.926 28.926 29.098 -0.172 RESID 605 (Q): H 7.971 7.971 8.212 -0.241 N HA C CA CB H RESID 536 (E): -1.044 -0.189 1.031 0.346 -0.264 0.129 RESID 537 (F): -0.859 0.027 1.557 0.569 -1.479 0.172 RESID 538 (S): -1.614 -0.108 1.823 0.450 0.571 1.183 RESID 539 (D): -3.193 -0.134 1.024 0.397 0.294 -0.178 RESID 540 (R): -2.887 -0.217 1.699 1.734 -0.363 0.561 RESID 541 (S): 1.752 -0.151 -0.692 2.279 -0.688 -0.106 RESID 542 (N): -0.545 0.113 -0.731 -0.197 0.749 -0.373 RESID 543 (E): -0.058 0.010 -0.244 0.057 0.840 0.512 RESID 544 (L): 0.117 0.150 0.193 0.074 0.141 0.341 RESID 545 (E): 0.734 0.002 -0.303 -0.962 -0.216 0.321 RESID 546 (I): 1.269 -0.147 0.822 0.148 0.024 0.630 RESID 547 (R): 0.507 0.047 -1.665 -1.137 0.386 0.083 RESID 548 (G): -0.939 ----- 0.409 0.459 ----- 0.283 RESID 549 (K): 0.533 0.098 -0.224 0.734 -0.497 -0.214 RESID 550 (Y): -0.131 -0.031 0.768 1.416 0.520 -0.066 RESID 551 (V): 4.065 -0.053 0.546 -0.968 1.054 0.363 RESID 552 (V): 1.262 -0.058 0.501 1.077 -0.712 0.228 RESID 553 (V): 1.077 -1.791 ----- 2.707 -2.676 -0.009 RESID 554 (P): ----- -0.222 0.653 -0.030 0.194 ----- RESID 555 (E): 0.028 0.183 0.041 -0.597 0.120 0.023 RESID 556 (T): -3.502 -0.006 0.258 -1.442 0.452 -0.585 RESID 557 (S): -1.148 0.153 1.199 -0.346 -0.012 -0.010 RESID 558 (Q): -1.422 0.029 0.563 0.199 -0.173 0.274 RESID 559 (D): -4.183 0.330 -0.806 -2.132 0.701 -0.664 RESID 560 (M): -0.791 0.245 0.701 -0.012 0.721 0.086 RESID 561 (A): 2.823 0.052 0.936 -0.668 0.412 0.386 RESID 562 (F): -5.446 -0.116 -2.159 -0.972 -2.167 -0.496 RESID 563 (K): -4.546 -0.098 0.707 -0.624 0.622 1.319 RESID 564 (X): -9875.960 -9994.360 -9821.860 -9939.250 -9967.470 -9990.930 RESID 565 (P): ----- 0.070 0.688 -0.239 1.067 ----- RESID 566 (I): 1.514 0.146 -1.267 0.496 0.249 0.611 RESID 567 (X): -9876.970 -9994.470 -9822.610 -9938.750 -9969.560 -9990.890 RESID 568 (K): -1.838 0.054 0.102 0.476 -0.657 -0.131 RESID 569 (E): 2.036 -0.187 0.176 1.488 -1.488 0.774 RESID 570 (T): -1.888 -0.369 -0.673 0.466 0.954 -0.083 RESID 571 (V): 5.733 -0.577 -0.559 0.257 -1.492 0.010 RESID 572 (T): -0.787 -0.143 1.310 0.387 -1.601 0.044 RESID 573 (G): -0.094 ----- -1.999 1.782 ----- 0.603 RESID 574 (V): 3.560 0.124 -1.002 0.115 0.106 0.714 RESID 575 (Y): 0.763 -1.435 -0.239 2.100 -0.403 -0.512 RESID 576 (D): 2.328 -0.164 -1.464 -1.400 0.267 -0.447 RESID 577 (E): -0.079 -0.304 1.050 1.202 -0.298 -0.020 RESID 578 (E): -1.953 -0.204 -0.405 0.522 -0.652 0.055 RESID 579 (S): -0.880 -0.163 1.428 -0.218 0.127 -1.004 RESID 580 (G): 3.827 ----- 0.072 0.764 ----- 0.241 RESID 581 (E): -1.642 0.197 0.144 0.116 0.072 -0.983 RESID 582 (W): 4.394 -0.451 0.501 0.408 -2.235 0.411 RESID 583 (V): -4.304 0.246 0.904 -0.520 0.043 0.126 RESID 584 (W): -2.823 0.148 1.691 -0.445 -1.790 0.187 RESID 585 (K): -0.947 -0.380 1.457 2.154 -1.169 0.248 RESID 586 (N): 3.247 0.455 2.164 0.548 -0.864 -0.307 RESID 587 (T): -0.235 0.208 -1.397 1.077 0.547 0.276 RESID 588 (I): -0.741 -0.079 -1.211 -0.821 1.667 -0.118 RESID 589 (E): -2.829 0.052 1.047 0.045 -0.114 0.062 RESID 590 (V): 0.755 -0.389 0.252 0.549 -0.096 0.035 RESID 591 (N): 1.084 -0.051 -0.280 -1.342 -0.522 0.044 RESID 592 (G): -2.256 ----- -0.178 0.438 ----- 0.677 RESID 593 (K): -1.176 -0.502 -2.000 -0.733 -0.052 -0.471 RESID 594 (Y): -0.322 -0.018 -1.831 -0.762 -3.235 -1.240 RESID 595 (F): -1.544 0.195 2.907 -1.633 0.966 -0.581 RESID 596 (X): -9882.510 -9993.570 ----- -9939.880 -9968.510 -9990.680 RESID 597 (S): -2.528 0.525 2.645 -1.634 -0.478 -0.856 RESID 598 (T): -4.517 -0.116 2.134 -0.936 -0.654 0.579 RESID 599 (X): -9883.100 -9994.830 -9823.730 -9939.600 -9967.280 -9992.010 RESID 600 (Y): -1.164 -0.336 0.661 0.168 1.013 -0.302 RESID 601 (X): -9879.470 -9994.610 ----- -9942.680 -9969.420 -9990.600 RESID 602 (E): -0.698 -0.088 -0.149 -0.808 0.392 -0.072 RESID 603 (T): -1.736 -0.032 1.288 0.341 1.023 0.034 RESID 604 (S): -0.335 0.260 0.046 0.836 -0.355 0.650 RESID 605 (Q): -4.090 ----- -0.089 0.339 -0.172 -0.241 DATA CS_STAT_INFO N RMS: 2678.985 ppm Count: 68 Average Difference: 726.887 +/- 2597.659 ppm DATA CS_STAT_INFO HA RMS: 2597.912 ppm Count: 74 Average Difference: 675.380 +/- 2525.711 ppm DATA CS_STAT_INFO C RMS: 2063.187 ppm Count: 68 Average Difference: 433.116 +/- 2032.212 ppm DATA CS_STAT_INFO CA RMS: 2637.811 ppm Count: 71 Average Difference: 699.882 +/- 2561.369 ppm DATA CS_STAT_INFO CB RMS: 2723.172 ppm Count: 67 Average Difference: 744.083 +/- 2639.314 ppm DATA CS_STAT_INFO HN RMS: 2709.196 ppm Count: 68 Average Difference: 734.587 +/- 2627.094 ppm ############################################################################ For conformer 14: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.541 -0.076 RESID 535 (S): C 174.718 174.718 175.373 -0.655 RESID 535 (S): CA 58.323 58.323 57.780 0.543 RESID 535 (S): CB 63.845 63.845 64.172 -0.327 RESID 536 (E): N 122.899 122.899 121.040 1.859 RESID 536 (E): HA 4.201 4.201 4.270 -0.069 RESID 536 (E): C 176.241 176.241 176.854 -0.613 RESID 536 (E): CA 57.077 57.077 57.224 -0.147 RESID 536 (E): CB 29.832 29.832 29.959 -0.127 RESID 536 (E): H 8.638 8.638 8.681 -0.043 RESID 537 (F): N 120.390 120.390 121.585 -1.195 RESID 537 (F): HA 4.641 4.641 4.544 0.097 RESID 537 (F): C 176.005 176.005 174.333 1.672 RESID 537 (F): CA 57.804 57.804 58.061 -0.257 RESID 537 (F): CB 39.450 39.450 39.593 -0.143 RESID 537 (F): H 8.266 8.266 7.840 0.426 RESID 538 (S): N 117.148 117.148 120.573 -3.425 RESID 538 (S): HA 4.399 4.399 4.341 0.058 RESID 538 (S): C 174.167 174.167 172.555 1.612 RESID 538 (S): CA 58.437 58.437 56.544 1.893 RESID 538 (S): CB 63.956 63.956 66.023 -2.067 RESID 538 (S): H 8.194 8.194 7.553 0.641 RESID 539 (D): N 122.404 122.404 121.115 1.289 RESID 539 (D): HA 4.586 4.586 4.566 0.020 RESID 539 (D): C 176.496 176.496 175.661 0.835 RESID 539 (D): CA 54.471 54.471 54.461 0.011 RESID 539 (D): CB 41.021 41.021 41.268 -0.247 RESID 539 (D): H 8.333 8.333 8.397 -0.064 RESID 540 (R): N 121.337 121.337 120.560 0.777 RESID 540 (R): HA 4.363 4.363 4.464 -0.101 RESID 540 (R): C 176.889 176.889 175.386 1.503 RESID 540 (R): CA 56.406 56.406 55.557 0.849 RESID 540 (R): CB 30.365 30.365 30.621 -0.256 RESID 540 (R): H 8.293 8.293 8.328 -0.035 RESID 541 (S): N 116.606 116.606 115.633 0.973 RESID 541 (S): HA 4.319 4.319 4.515 -0.196 RESID 541 (S): C 175.060 175.060 175.673 -0.613 RESID 541 (S): CA 59.655 59.655 57.576 2.079 RESID 541 (S): CB 63.417 63.417 64.541 -1.124 RESID 541 (S): H 8.369 8.369 7.873 0.496 RESID 542 (N): N 120.759 120.759 121.294 -0.535 RESID 542 (N): HA 4.700 4.700 4.456 0.244 RESID 542 (N): C 175.903 175.903 177.269 -1.366 RESID 542 (N): CA 53.788 53.788 55.423 -1.635 RESID 542 (N): CB 38.728 38.728 37.839 0.889 RESID 542 (N): H 8.451 8.451 8.957 -0.506 RESID 543 (E): N 120.886 120.886 120.214 0.672 RESID 543 (E): HA 3.991 3.991 4.102 -0.111 RESID 543 (E): C 177.658 177.658 177.960 -0.302 RESID 543 (E): CA 58.789 58.789 58.485 0.304 RESID 543 (E): CB 29.754 29.754 28.986 0.768 RESID 543 (E): H 8.257 8.257 8.774 -0.517 RESID 544 (L): N 119.978 119.978 119.017 0.961 RESID 544 (L): HA 4.087 4.087 4.133 -0.046 RESID 544 (L): C 179.340 179.340 178.761 0.579 RESID 544 (L): CA 57.198 57.198 57.312 -0.114 RESID 544 (L): CB 41.611 41.611 42.011 -0.400 RESID 544 (L): H 8.104 8.104 7.571 0.533 RESID 545 (E): N 120.432 120.432 120.489 -0.057 RESID 545 (E): HA 4.060 4.060 4.027 0.033 RESID 545 (E): C 178.371 178.371 178.710 -0.339 RESID 545 (E): CA 58.243 58.243 59.311 -1.068 RESID 545 (E): CB 29.565 29.565 29.771 -0.206 RESID 545 (E): H 7.995 7.995 7.362 0.633 RESID 546 (I): N 119.751 119.751 118.133 1.618 RESID 546 (I): HA 3.624 3.624 3.765 -0.141 RESID 546 (I): C 178.857 178.857 178.048 0.809 RESID 546 (I): CA 63.839 63.839 64.803 -0.964 RESID 546 (I): CB 37.654 37.654 37.827 -0.173 RESID 546 (I): H 7.828 7.828 7.919 -0.091 RESID 547 (R): N 120.304 120.304 119.915 0.389 RESID 547 (R): HA 4.357 4.357 4.170 0.187 RESID 547 (R): C 176.842 176.842 178.049 -1.207 RESID 547 (R): CA 57.875 57.875 58.907 -1.032 RESID 547 (R): CB 30.460 30.460 30.072 0.388 RESID 547 (R): H 8.313 8.313 7.589 0.724 RESID 548 (G): N 104.777 104.777 105.253 -0.476 RESID 548 (G): C 175.105 175.105 174.801 0.304 RESID 548 (G): CA 45.460 45.460 44.864 0.596 RESID 548 (G): H 7.823 7.823 7.431 0.392 RESID 549 (K): N 122.134 122.134 121.852 0.282 RESID 549 (K): HA 4.377 4.377 4.433 -0.056 RESID 549 (K): C 175.156 175.156 175.088 0.068 RESID 549 (K): CA 57.373 57.373 57.012 0.361 RESID 549 (K): CB 32.147 32.147 32.971 -0.824 RESID 549 (K): H 7.257 7.257 7.511 -0.254 RESID 550 (Y): N 117.482 117.482 115.804 1.678 RESID 550 (Y): HA 5.758 5.758 5.684 0.074 RESID 550 (Y): C 174.650 174.650 173.684 0.966 RESID 550 (Y): CA 56.030 56.030 56.542 -0.513 RESID 550 (Y): CB 42.227 42.227 41.486 0.742 RESID 550 (Y): H 8.108 8.108 8.192 -0.084 RESID 551 (V): N 117.964 117.964 118.547 -0.583 RESID 551 (V): HA 4.459 4.459 4.296 0.163 RESID 551 (V): C 174.974 174.974 174.252 0.722 RESID 551 (V): CA 60.038 60.038 61.257 -1.219 RESID 551 (V): CB 36.793 36.793 36.789 0.004 RESID 551 (V): H 8.549 8.549 8.468 0.081 RESID 552 (V): N 126.679 126.679 125.594 1.085 RESID 552 (V): HA 4.159 4.159 4.494 -0.335 RESID 552 (V): C 175.545 175.545 174.755 0.790 RESID 552 (V): CA 63.152 63.152 62.113 1.039 RESID 552 (V): CB 31.958 31.958 32.884 -0.926 RESID 552 (V): H 8.642 8.642 8.435 0.207 RESID 553 (V): N 129.744 129.744 128.634 1.110 RESID 553 (V): HA 2.459 2.459 4.176 -1.717 RESID 553 (V): CA 61.168 61.168 57.588 3.580 RESID 553 (V): CB 31.384 31.384 33.466 -2.082 RESID 553 (V): H 8.341 8.341 8.504 -0.163 RESID 554 (P): HA 4.388 4.388 4.598 -0.210 RESID 554 (P): C 178.374 178.374 177.146 1.228 RESID 554 (P): CA 62.576 62.576 62.402 0.174 RESID 554 (P): CB 32.755 32.755 32.615 0.140 RESID 555 (E): N 122.440 122.440 121.493 0.947 RESID 555 (E): HA 4.054 4.054 3.866 0.188 RESID 555 (E): C 176.757 176.757 176.609 0.148 RESID 555 (E): CA 58.501 58.501 58.712 -0.211 RESID 555 (E): CB 29.413 29.413 29.471 -0.059 RESID 555 (E): H 8.904 8.904 8.761 0.143 RESID 556 (T): N 104.703 104.703 109.343 -4.640 RESID 556 (T): HA 4.152 4.152 4.173 -0.021 RESID 556 (T): C 175.161 175.161 175.304 -0.143 RESID 556 (T): CA 61.379 61.379 62.583 -1.204 RESID 556 (T): CB 68.976 68.976 68.567 0.409 RESID 556 (T): H 7.160 7.160 7.737 -0.577 RESID 557 (S): N 116.705 116.705 118.134 -1.429 RESID 557 (S): HA 4.529 4.529 4.470 0.059 RESID 557 (S): C 175.325 175.325 174.902 0.423 RESID 557 (S): CA 58.036 58.036 58.601 -0.565 RESID 557 (S): CB 63.214 63.214 64.418 -1.204 RESID 557 (S): H 7.405 7.405 7.609 -0.204 RESID 558 (Q): N 127.356 127.356 123.440 3.916 RESID 558 (Q): HA 4.169 4.169 4.150 0.019 RESID 558 (Q): C 176.491 176.491 175.984 0.507 RESID 558 (Q): CA 57.594 57.594 58.232 -0.638 RESID 558 (Q): CB 28.773 28.773 29.051 -0.278 RESID 558 (Q): H 8.915 8.915 8.714 0.201 RESID 559 (D): N 116.840 116.840 116.561 0.279 RESID 559 (D): HA 4.485 4.485 4.663 -0.178 RESID 559 (D): C 175.554 175.554 174.917 0.637 RESID 559 (D): CA 53.203 53.203 53.841 -0.638 RESID 559 (D): CB 40.526 40.526 41.232 -0.706 RESID 559 (D): H 8.275 8.275 8.198 0.077 RESID 560 (M): N 112.866 112.866 117.031 -4.165 RESID 560 (M): HA 3.899 3.899 3.740 0.159 RESID 560 (M): C 175.044 175.044 173.739 1.305 RESID 560 (M): CA 56.400 56.400 55.905 0.495 RESID 560 (M): CB 30.933 30.933 30.238 0.695 RESID 560 (M): H 7.935 7.935 7.640 0.295 RESID 561 (A): N 122.207 122.207 119.569 2.638 RESID 561 (A): HA 5.911 5.911 5.916 -0.005 RESID 561 (A): C 176.577 176.577 176.417 0.160 RESID 561 (A): CA 50.977 50.977 51.461 -0.484 RESID 561 (A): CB 23.287 23.287 21.991 1.296 RESID 561 (A): H 7.910 7.910 7.782 0.128 RESID 562 (F): N 117.027 117.027 123.249 -6.222 RESID 562 (F): HA 4.636 4.636 4.685 -0.049 RESID 562 (F): C 170.988 170.988 173.476 -2.488 RESID 562 (F): CA 56.230 56.230 57.135 -0.904 RESID 562 (F): CB 41.046 41.046 43.694 -2.648 RESID 562 (F): H 8.075 8.075 8.564 -0.489 RESID 563 (K): N 120.420 120.420 126.669 -6.249 RESID 563 (K): HA 4.500 4.500 4.433 0.067 RESID 563 (K): C 176.093 176.093 175.679 0.414 RESID 563 (K): CA 53.802 53.802 55.649 -1.847 RESID 563 (K): CB 33.679 33.679 32.500 1.179 RESID 563 (K): H 8.392 8.392 7.283 1.109 RESID 564 (X): N 132.535 132.535 10008.100 -9875.560 RESID 564 (X): HA 4.639 4.639 9999.290 -9994.650 RESID 564 (X): C 175.820 175.820 9997.460 -9821.640 RESID 564 (X): CA 57.545 57.545 9995.920 -9938.380 RESID 564 (X): CB 30.650 30.650 9998.120 -9967.470 RESID 564 (X): H 8.456 8.456 9999.280 -9990.820 RESID 565 (P): HA 4.380 4.380 4.370 0.010 RESID 565 (P): C 177.300 177.300 177.002 0.298 RESID 565 (P): CA 64.393 64.393 65.084 -0.691 RESID 565 (P): CB 33.005 33.005 31.928 1.077 RESID 566 (I): N 118.529 118.529 118.795 -0.266 RESID 566 (I): HA 4.131 4.131 4.000 0.131 RESID 566 (I): C 176.361 176.361 177.445 -1.084 RESID 566 (I): CA 63.699 63.699 63.508 0.191 RESID 566 (I): CB 38.797 38.797 38.579 0.218 RESID 566 (I): H 8.528 8.528 8.399 0.129 RESID 567 (X): N 116.646 116.646 9994.910 -9878.260 RESID 567 (X): HA 4.932 4.932 9999.310 -9994.380 RESID 567 (X): C 176.175 176.175 9999.530 -9823.360 RESID 567 (X): CA 58.801 58.801 9997.800 -9939.000 RESID 567 (X): CB 31.243 31.243 10000.500 -9969.260 RESID 567 (X): H 7.770 7.770 9998.900 -9991.130 RESID 568 (K): N 116.867 116.867 120.628 -3.761 RESID 568 (K): HA 4.015 4.015 4.010 0.005 RESID 568 (K): C 175.290 175.290 175.286 0.004 RESID 568 (K): CA 57.874 57.874 57.895 -0.021 RESID 568 (K): CB 28.635 28.635 30.619 -1.984 RESID 568 (K): H 8.038 8.038 8.162 -0.124 RESID 569 (E): N 120.683 120.683 117.478 3.205 RESID 569 (E): HA 4.472 4.472 4.672 -0.200 RESID 569 (E): C 175.851 175.851 175.878 -0.027 RESID 569 (E): CA 56.201 56.201 54.819 1.382 RESID 569 (E): CB 31.343 31.343 32.274 -0.931 RESID 569 (E): H 8.380 8.380 7.823 0.557 RESID 570 (T): N 118.082 118.082 116.708 1.374 RESID 570 (T): HA 4.378 4.378 4.931 -0.553 RESID 570 (T): C 174.070 174.070 173.829 0.241 RESID 570 (T): CA 63.174 63.174 61.747 1.427 RESID 570 (T): CB 69.853 69.853 70.189 -0.336 RESID 570 (T): H 8.565 8.565 8.453 0.112 RESID 571 (V): N 132.533 132.533 128.225 4.308 RESID 571 (V): HA 3.871 3.871 4.460 -0.589 RESID 571 (V): C 174.198 174.198 174.800 -0.602 RESID 571 (V): CA 62.070 62.070 60.355 1.714 RESID 571 (V): CB 31.930 31.930 33.004 -1.074 RESID 571 (V): H 8.740 8.740 9.002 -0.262 RESID 572 (T): N 116.229 116.229 121.627 -5.398 RESID 572 (T): HA 5.243 5.243 5.224 0.018 RESID 572 (T): C 175.803 175.803 175.210 0.593 RESID 572 (T): CA 60.095 60.095 60.573 -0.478 RESID 572 (T): CB 70.889 70.889 70.734 0.155 RESID 572 (T): H 8.089 8.089 8.436 -0.347 RESID 573 (G): N 110.544 110.544 110.339 0.205 RESID 573 (G): C 172.769 172.769 173.851 -1.082 RESID 573 (G): CA 46.434 46.434 44.635 1.800 RESID 573 (G): H 8.871 8.871 8.420 0.451 RESID 574 (V): N 120.833 120.833 118.038 2.795 RESID 574 (V): HA 4.827 4.827 4.806 0.021 RESID 574 (V): C 173.472 173.472 173.927 -0.455 RESID 574 (V): CA 60.001 60.001 60.073 -0.072 RESID 574 (V): CB 35.639 35.639 35.685 -0.047 RESID 574 (V): H 9.473 9.473 8.947 0.526 RESID 575 (Y): N 126.796 126.796 125.517 1.279 RESID 575 (Y): HA 3.561 3.561 4.488 -0.927 RESID 575 (Y): C 174.622 174.622 174.857 -0.235 RESID 575 (Y): CA 58.232 58.232 58.096 0.136 RESID 575 (Y): CB 37.264 37.264 38.669 -1.405 RESID 575 (Y): H 8.410 8.410 8.814 -0.404 RESID 576 (D): N 130.548 130.548 127.037 3.511 RESID 576 (D): HA 4.430 4.430 4.464 -0.034 RESID 576 (D): C 174.399 174.399 175.786 -1.387 RESID 576 (D): CA 52.509 52.509 53.199 -0.690 RESID 576 (D): CB 42.012 42.012 42.003 0.009 RESID 576 (D): H 8.228 8.228 8.370 -0.142 RESID 577 (E): N 125.178 125.178 125.480 -0.302 RESID 577 (E): HA 3.579 3.579 4.181 -0.602 RESID 577 (E): C 178.103 178.103 177.191 0.912 RESID 577 (E): CA 58.707 58.707 57.969 0.738 RESID 577 (E): CB 29.510 29.510 30.069 -0.559 RESID 577 (E): H 8.480 8.480 8.624 -0.144 RESID 578 (E): N 117.933 117.933 119.282 -1.349 RESID 578 (E): HA 3.969 3.969 4.190 -0.221 RESID 578 (E): C 177.632 177.632 177.545 0.087 RESID 578 (E): CA 59.039 59.039 58.228 0.811 RESID 578 (E): CB 29.386 29.386 29.870 -0.484 RESID 578 (E): H 8.126 8.126 8.040 0.086 RESID 579 (S): N 111.483 111.483 112.141 -0.658 RESID 579 (S): HA 4.343 4.343 4.575 -0.232 RESID 579 (S): C 176.070 176.070 174.355 1.715 RESID 579 (S): CA 58.557 58.557 58.071 0.486 RESID 579 (S): CB 64.809 64.809 64.538 0.271 RESID 579 (S): H 7.510 7.510 8.143 -0.633 RESID 580 (G): N 113.307 113.307 111.386 1.921 RESID 580 (G): C 173.600 173.600 172.870 0.730 RESID 580 (G): CA 46.106 46.106 45.172 0.934 RESID 580 (G): H 8.196 8.196 7.753 0.443 RESID 581 (E): N 116.623 116.623 116.863 -0.240 RESID 581 (E): HA 4.705 4.705 4.678 0.027 RESID 581 (E): C 174.750 174.750 174.478 0.272 RESID 581 (E): CA 53.869 53.869 53.697 0.172 RESID 581 (E): CB 32.610 32.610 32.730 -0.120 RESID 581 (E): H 6.994 6.994 7.396 -0.402 RESID 582 (W): N 122.364 122.364 119.486 2.878 RESID 582 (W): HA 4.801 4.801 4.840 -0.039 RESID 582 (W): C 176.750 176.750 176.267 0.483 RESID 582 (W): CA 57.033 57.033 58.199 -1.166 RESID 582 (W): CB 28.857 28.857 30.578 -1.720 RESID 582 (W): H 8.841 8.841 8.854 -0.013 RESID 583 (V): N 115.147 115.147 120.115 -4.968 RESID 583 (V): HA 5.116 5.116 5.114 0.002 RESID 583 (V): C 175.063 175.063 174.214 0.849 RESID 583 (V): CA 59.398 59.398 61.007 -1.609 RESID 583 (V): CB 36.769 36.769 37.085 -0.316 RESID 583 (V): H 9.440 9.440 9.502 -0.062 RESID 584 (W): N 123.710 123.710 124.967 -1.257 RESID 584 (W): HA 5.250 5.250 5.247 0.003 RESID 584 (W): C 176.436 176.436 175.049 1.387 RESID 584 (W): CA 54.401 54.401 54.823 -0.422 RESID 584 (W): CB 28.443 28.443 30.856 -2.413 RESID 584 (W): H 9.295 9.295 9.413 -0.118 RESID 585 (K): N 122.031 122.031 125.925 -3.894 RESID 585 (K): HA 4.563 4.563 4.445 0.118 RESID 585 (K): C 178.886 178.886 177.709 1.177 RESID 585 (K): CA 56.313 56.313 57.082 -0.769 RESID 585 (K): CB 33.433 33.433 33.640 -0.207 RESID 585 (K): H 8.689 8.689 8.905 -0.216 RESID 586 (N): N 123.634 123.634 118.919 4.715 RESID 586 (N): HA 4.903 4.903 4.451 0.452 RESID 586 (N): C 176.043 176.043 174.022 2.021 RESID 586 (N): CA 54.702 54.702 54.418 0.284 RESID 586 (N): CB 37.052 37.052 36.635 0.417 RESID 586 (N): H 8.830 8.830 8.925 -0.095 RESID 587 (T): N 114.536 114.536 114.651 -0.115 RESID 587 (T): HA 5.482 5.482 5.338 0.144 RESID 587 (T): C 171.882 171.882 172.917 -1.035 RESID 587 (T): CA 63.252 63.252 62.413 0.839 RESID 587 (T): CB 73.106 73.106 72.127 0.979 RESID 587 (T): H 8.179 8.179 7.756 0.423 RESID 588 (I): N 120.751 120.751 120.629 0.122 RESID 588 (I): HA 4.431 4.431 4.519 -0.088 RESID 588 (I): C 171.550 171.550 172.705 -1.155 RESID 588 (I): CA 58.960 58.960 59.320 -0.360 RESID 588 (I): CB 43.352 43.352 41.947 1.405 RESID 588 (I): H 8.984 8.984 8.772 0.212 RESID 589 (E): N 125.535 125.535 128.028 -2.493 RESID 589 (E): HA 4.811 4.811 5.022 -0.211 RESID 589 (E): C 175.587 175.587 174.904 0.683 RESID 589 (E): CA 54.161 54.161 54.294 -0.133 RESID 589 (E): CB 31.623 31.623 32.333 -0.710 RESID 589 (E): H 8.337 8.337 8.232 0.105 RESID 590 (V): N 126.684 126.684 125.873 0.811 RESID 590 (V): HA 3.987 3.987 4.285 -0.298 RESID 590 (V): C 176.078 176.078 175.620 0.458 RESID 590 (V): CA 61.574 61.574 60.924 0.650 RESID 590 (V): CB 33.828 33.828 34.416 -0.588 RESID 590 (V): H 9.013 9.013 9.246 -0.233 RESID 591 (N): N 127.075 127.075 124.120 2.955 RESID 591 (N): HA 4.303 4.303 4.437 -0.134 RESID 591 (N): C 175.223 175.223 175.981 -0.758 RESID 591 (N): CA 54.048 54.048 53.583 0.465 RESID 591 (N): CB 37.769 37.769 38.337 -0.568 RESID 591 (N): H 9.347 9.347 9.265 0.082 RESID 592 (G): N 104.628 104.628 101.879 2.749 RESID 592 (G): C 172.842 172.842 174.008 -1.166 RESID 592 (G): CA 45.281 45.281 45.623 -0.342 RESID 592 (G): H 8.990 8.990 8.674 0.316 RESID 593 (K): N 120.387 120.387 118.971 1.416 RESID 593 (K): HA 4.187 4.187 4.533 -0.346 RESID 593 (K): C 173.344 173.344 174.939 -1.595 RESID 593 (K): CA 54.139 54.139 54.867 -0.728 RESID 593 (K): CB 34.946 34.946 35.638 -0.692 RESID 593 (K): H 7.485 7.485 7.806 -0.321 RESID 594 (Y): N 119.730 119.730 119.781 -0.051 RESID 594 (Y): HA 4.831 4.831 4.865 -0.034 RESID 594 (Y): C 173.851 173.851 175.504 -1.653 RESID 594 (Y): CA 56.928 56.928 57.446 -0.518 RESID 594 (Y): CB 37.574 37.574 40.551 -2.978 RESID 594 (Y): H 7.092 7.092 8.258 -1.166 RESID 595 (F): N 116.435 116.435 117.465 -1.030 RESID 595 (F): HA 5.038 5.038 4.742 0.296 RESID 595 (F): C 177.013 177.013 173.950 3.063 RESID 595 (F): CA 55.528 55.528 57.054 -1.526 RESID 595 (F): CB 45.398 45.398 44.150 1.248 RESID 595 (F): H 8.459 8.459 8.796 -0.337 RESID 596 (X): N 118.187 118.187 10000.600 -9882.410 RESID 596 (X): HA 6.064 6.064 9999.690 -9993.630 RESID 596 (X): CA 58.668 58.668 9998.430 -9939.760 RESID 596 (X): CB 32.486 32.486 10000.900 -9968.410 RESID 596 (X): H 9.113 9.113 9999.780 -9990.670 RESID 597 (S): N 118.403 118.403 121.622 -3.219 RESID 597 (S): HA 4.798 4.798 4.255 0.543 RESID 597 (S): C 179.336 179.336 176.720 2.616 RESID 597 (S): CA 60.633 60.633 62.222 -1.589 RESID 597 (S): CB 62.965 62.965 63.447 -0.482 RESID 597 (S): H 8.110 8.110 9.147 -1.037 RESID 598 (T): N 111.927 111.927 116.225 -4.298 RESID 598 (T): HA 3.991 3.991 4.103 -0.112 RESID 598 (T): C 178.244 178.244 175.866 2.378 RESID 598 (T): CA 64.766 64.766 65.189 -0.423 RESID 598 (T): CB 67.467 67.467 68.236 -0.769 RESID 598 (T): H 9.120 9.120 8.607 0.513 RESID 599 (X): N 117.596 117.596 9999.650 -9882.050 RESID 599 (X): HA 4.055 4.055 9998.970 -9994.920 RESID 599 (X): C 177.266 177.266 10001.000 -9823.730 RESID 599 (X): CA 63.602 63.602 10002.500 -9938.900 RESID 599 (X): CB 30.014 30.014 9997.710 -9967.700 RESID 599 (X): H 6.935 6.935 9998.860 -9991.930 RESID 600 (Y): N 119.532 119.532 121.336 -1.804 RESID 600 (Y): HA 3.597 3.597 4.174 -0.577 RESID 600 (Y): C 177.533 177.533 177.180 0.353 RESID 600 (Y): CA 62.134 62.134 60.826 1.308 RESID 600 (Y): CB 39.421 39.421 38.230 1.191 RESID 600 (Y): H 8.396 8.396 8.760 -0.364 RESID 601 (X): N 117.457 117.457 9997.320 -9879.860 RESID 601 (X): HA 4.126 4.126 9998.660 -9994.530 RESID 601 (X): CA 60.119 60.119 10002.300 -9942.180 RESID 601 (X): CB 29.903 29.903 9999.050 -9969.150 RESID 601 (X): H 8.417 8.417 9998.940 -9990.520 RESID 602 (E): N 118.228 118.228 116.632 1.596 RESID 602 (E): HA 4.081 4.081 4.287 -0.206 RESID 602 (E): C 177.912 177.912 176.922 0.990 RESID 602 (E): CA 58.160 58.160 57.904 0.256 RESID 602 (E): CB 29.733 29.733 30.797 -1.065 RESID 602 (E): H 8.094 8.094 7.755 0.339 RESID 603 (T): N 111.252 111.252 109.820 1.432 RESID 603 (T): HA 4.265 4.265 4.340 -0.075 RESID 603 (T): C 175.279 175.279 174.362 0.917 RESID 603 (T): CA 63.116 63.116 60.897 2.219 RESID 603 (T): CB 69.801 69.801 68.992 0.809 RESID 603 (T): H 7.578 7.578 7.314 0.264 RESID 604 (S): N 117.291 117.291 117.021 0.270 RESID 604 (S): HA 4.221 4.221 2.876 1.345 RESID 604 (S): C 174.838 174.838 173.967 0.871 RESID 604 (S): CA 59.105 59.105 58.428 0.677 RESID 604 (S): CB 63.387 63.387 63.334 0.053 RESID 604 (S): H 7.849 7.849 7.488 0.361 RESID 605 (Q): N 120.747 120.747 124.149 -3.402 RESID 605 (Q): C 175.801 175.801 177.035 -1.234 RESID 605 (Q): CA 56.080 56.080 55.184 0.896 RESID 605 (Q): CB 28.926 28.926 30.288 -1.363 RESID 605 (Q): H 7.971 7.971 7.881 0.090 N HA C CA CB H RESID 536 (E): 1.859 -0.069 -0.613 -0.147 -0.127 -0.043 RESID 537 (F): -1.195 0.097 1.672 -0.257 -0.143 0.426 RESID 538 (S): -3.425 0.058 1.612 1.893 -2.067 0.641 RESID 539 (D): 1.289 0.020 0.835 0.011 -0.247 -0.064 RESID 540 (R): 0.777 -0.101 1.503 0.849 -0.256 -0.035 RESID 541 (S): 0.973 -0.196 -0.613 2.079 -1.124 0.496 RESID 542 (N): -0.535 0.244 -1.366 -1.635 0.889 -0.506 RESID 543 (E): 0.672 -0.111 -0.302 0.304 0.768 -0.517 RESID 544 (L): 0.961 -0.046 0.579 -0.114 -0.400 0.533 RESID 545 (E): -0.057 0.033 -0.339 -1.068 -0.206 0.633 RESID 546 (I): 1.618 -0.141 0.809 -0.964 -0.173 -0.091 RESID 547 (R): 0.389 0.187 -1.207 -1.032 0.388 0.724 RESID 548 (G): -0.476 ----- 0.304 0.596 ----- 0.392 RESID 549 (K): 0.282 -0.056 0.068 0.361 -0.824 -0.254 RESID 550 (Y): 1.678 0.074 0.966 -0.513 0.742 -0.084 RESID 551 (V): -0.583 0.163 0.722 -1.219 0.004 0.081 RESID 552 (V): 1.085 -0.335 0.790 1.039 -0.926 0.207 RESID 553 (V): 1.110 -1.717 ----- 3.580 -2.082 -0.163 RESID 554 (P): ----- -0.210 1.228 0.174 0.140 ----- RESID 555 (E): 0.947 0.188 0.148 -0.211 -0.059 0.143 RESID 556 (T): -4.640 -0.021 -0.143 -1.204 0.409 -0.577 RESID 557 (S): -1.429 0.059 0.423 -0.565 -1.204 -0.204 RESID 558 (Q): 3.916 0.019 0.507 -0.638 -0.278 0.201 RESID 559 (D): 0.279 -0.178 0.637 -0.638 -0.706 0.077 RESID 560 (M): -4.165 0.159 1.305 0.495 0.695 0.295 RESID 561 (A): 2.638 -0.005 0.160 -0.484 1.296 0.128 RESID 562 (F): -6.222 -0.049 -2.488 -0.904 -2.648 -0.489 RESID 563 (K): -6.249 0.067 0.414 -1.847 1.179 1.109 RESID 564 (X): -9875.560 -9994.650 -9821.640 -9938.380 -9967.470 -9990.820 RESID 565 (P): ----- 0.010 0.298 -0.691 1.077 ----- RESID 566 (I): -0.266 0.131 -1.084 0.191 0.218 0.129 RESID 567 (X): -9878.260 -9994.380 -9823.360 -9939.000 -9969.260 -9991.130 RESID 568 (K): -3.761 0.005 0.004 -0.021 -1.984 -0.124 RESID 569 (E): 3.205 -0.200 -0.027 1.382 -0.931 0.557 RESID 570 (T): 1.374 -0.553 0.241 1.427 -0.336 0.112 RESID 571 (V): 4.308 -0.589 -0.602 1.714 -1.074 -0.262 RESID 572 (T): -5.398 0.018 0.593 -0.478 0.155 -0.347 RESID 573 (G): 0.205 ----- -1.082 1.800 ----- 0.451 RESID 574 (V): 2.795 0.021 -0.455 -0.072 -0.047 0.526 RESID 575 (Y): 1.279 -0.927 -0.235 0.136 -1.405 -0.404 RESID 576 (D): 3.511 -0.034 -1.387 -0.690 0.009 -0.142 RESID 577 (E): -0.302 -0.602 0.912 0.738 -0.559 -0.144 RESID 578 (E): -1.349 -0.221 0.087 0.811 -0.484 0.086 RESID 579 (S): -0.658 -0.232 1.715 0.486 0.271 -0.633 RESID 580 (G): 1.921 ----- 0.730 0.934 ----- 0.443 RESID 581 (E): -0.240 0.027 0.272 0.172 -0.120 -0.402 RESID 582 (W): 2.878 -0.039 0.483 -1.166 -1.720 -0.013 RESID 583 (V): -4.968 0.002 0.849 -1.609 -0.316 -0.062 RESID 584 (W): -1.257 0.003 1.387 -0.422 -2.413 -0.118 RESID 585 (K): -3.894 0.118 1.177 -0.769 -0.207 -0.216 RESID 586 (N): 4.715 0.452 2.021 0.284 0.417 -0.095 RESID 587 (T): -0.115 0.144 -1.035 0.839 0.979 0.423 RESID 588 (I): 0.122 -0.088 -1.155 -0.360 1.405 0.212 RESID 589 (E): -2.493 -0.211 0.683 -0.133 -0.710 0.105 RESID 590 (V): 0.811 -0.298 0.458 0.650 -0.588 -0.233 RESID 591 (N): 2.955 -0.134 -0.758 0.465 -0.568 0.082 RESID 592 (G): 2.749 ----- -1.166 -0.342 ----- 0.316 RESID 593 (K): 1.416 -0.346 -1.595 -0.728 -0.692 -0.321 RESID 594 (Y): -0.051 -0.034 -1.653 -0.518 -2.978 -1.166 RESID 595 (F): -1.030 0.296 3.063 -1.526 1.248 -0.337 RESID 596 (X): -9882.410 -9993.630 ----- -9939.760 -9968.410 -9990.670 RESID 597 (S): -3.219 0.543 2.616 -1.589 -0.482 -1.037 RESID 598 (T): -4.298 -0.112 2.378 -0.423 -0.769 0.513 RESID 599 (X): -9882.050 -9994.920 -9823.730 -9938.900 -9967.700 -9991.930 RESID 600 (Y): -1.804 -0.577 0.353 1.308 1.191 -0.364 RESID 601 (X): -9879.860 -9994.530 ----- -9942.180 -9969.150 -9990.520 RESID 602 (E): 1.596 -0.206 0.990 0.256 -1.065 0.339 RESID 603 (T): 1.432 -0.075 0.917 2.219 0.809 0.264 RESID 604 (S): 0.270 1.345 0.871 0.677 0.053 0.361 RESID 605 (Q): -3.402 ----- -1.234 0.896 -1.363 0.090 DATA CS_STAT_INFO N RMS: 2678.993 ppm Count: 68 Average Difference: 726.583 +/- 2597.753 ppm DATA CS_STAT_INFO HA RMS: 2597.926 ppm Count: 74 Average Difference: 675.358 +/- 2525.731 ppm DATA CS_STAT_INFO C RMS: 2063.224 ppm Count: 68 Average Difference: 433.120 +/- 2032.249 ppm DATA CS_STAT_INFO CA RMS: 2637.708 ppm Count: 71 Average Difference: 699.914 +/- 2561.253 ppm DATA CS_STAT_INFO CB RMS: 2723.159 ppm Count: 67 Average Difference: 744.213 +/- 2639.262 ppm DATA CS_STAT_INFO HN RMS: 2709.194 ppm Count: 68 Average Difference: 734.609 +/- 2627.085 ppm ############################################################################ For conformer 15: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.684 -0.219 RESID 535 (S): C 174.718 174.718 174.305 0.413 RESID 535 (S): CA 58.323 58.323 58.073 0.250 RESID 535 (S): CB 63.845 63.845 65.749 -1.904 RESID 536 (E): N 122.899 122.899 123.109 -0.210 RESID 536 (E): HA 4.201 4.201 3.795 0.406 RESID 536 (E): C 176.241 176.241 175.493 0.748 RESID 536 (E): CA 57.077 57.077 58.133 -1.056 RESID 536 (E): CB 29.832 29.832 29.377 0.456 RESID 536 (E): H 8.638 8.638 8.891 -0.253 RESID 537 (F): N 120.390 120.390 120.084 0.306 RESID 537 (F): HA 4.641 4.641 4.716 -0.075 RESID 537 (F): C 176.005 176.005 175.627 0.378 RESID 537 (F): CA 57.804 57.804 57.279 0.525 RESID 537 (F): CB 39.450 39.450 40.441 -0.991 RESID 537 (F): H 8.266 8.266 7.898 0.368 RESID 538 (S): N 117.148 117.148 119.376 -2.228 RESID 538 (S): HA 4.399 4.399 4.506 -0.107 RESID 538 (S): C 174.167 174.167 174.049 0.118 RESID 538 (S): CA 58.437 58.437 58.027 0.410 RESID 538 (S): CB 63.956 63.956 63.976 -0.020 RESID 538 (S): H 8.194 8.194 8.632 -0.438 RESID 539 (D): N 122.404 122.404 123.715 -1.311 RESID 539 (D): HA 4.586 4.586 4.622 -0.036 RESID 539 (D): C 176.496 176.496 176.826 -0.330 RESID 539 (D): CA 54.471 54.471 54.411 0.060 RESID 539 (D): CB 41.021 41.021 41.546 -0.525 RESID 539 (D): H 8.333 8.333 8.686 -0.353 RESID 540 (R): N 121.337 121.337 125.221 -3.884 RESID 540 (R): HA 4.363 4.363 4.453 -0.090 RESID 540 (R): C 176.889 176.889 176.757 0.132 RESID 540 (R): CA 56.406 56.406 54.956 1.450 RESID 540 (R): CB 30.365 30.365 29.714 0.651 RESID 540 (R): H 8.293 8.293 8.549 -0.256 RESID 541 (S): N 116.606 116.606 116.363 0.243 RESID 541 (S): HA 4.319 4.319 4.368 -0.049 RESID 541 (S): C 175.060 175.060 174.887 0.173 RESID 541 (S): CA 59.655 59.655 58.403 1.252 RESID 541 (S): CB 63.417 63.417 63.767 -0.350 RESID 541 (S): H 8.369 8.369 8.176 0.193 RESID 542 (N): N 120.759 120.759 125.787 -5.028 RESID 542 (N): HA 4.700 4.700 4.935 -0.235 RESID 542 (N): C 175.903 175.903 176.077 -0.174 RESID 542 (N): CA 53.788 53.788 53.564 0.224 RESID 542 (N): CB 38.728 38.728 39.169 -0.441 RESID 542 (N): H 8.451 8.451 8.688 -0.237 RESID 543 (E): N 120.886 120.886 121.312 -0.426 RESID 543 (E): HA 3.991 3.991 4.146 -0.155 RESID 543 (E): C 177.658 177.658 177.952 -0.294 RESID 543 (E): CA 58.789 58.789 58.996 -0.207 RESID 543 (E): CB 29.754 29.754 29.726 0.028 RESID 543 (E): H 8.257 8.257 7.824 0.433 RESID 544 (L): N 119.978 119.978 117.102 2.876 RESID 544 (L): HA 4.087 4.087 4.338 -0.251 RESID 544 (L): C 179.340 179.340 179.204 0.136 RESID 544 (L): CA 57.198 57.198 56.066 1.132 RESID 544 (L): CB 41.611 41.611 41.823 -0.212 RESID 544 (L): H 8.104 8.104 7.942 0.162 RESID 545 (E): N 120.432 120.432 120.452 -0.020 RESID 545 (E): HA 4.060 4.060 4.122 -0.062 RESID 545 (E): C 178.371 178.371 178.941 -0.570 RESID 545 (E): CA 58.243 58.243 58.799 -0.556 RESID 545 (E): CB 29.565 29.565 29.216 0.349 RESID 545 (E): H 7.995 7.995 7.785 0.210 RESID 546 (I): N 119.751 119.751 118.753 0.998 RESID 546 (I): HA 3.624 3.624 3.755 -0.131 RESID 546 (I): C 178.857 178.857 178.299 0.558 RESID 546 (I): CA 63.839 63.839 64.034 -0.195 RESID 546 (I): CB 37.654 37.654 36.913 0.742 RESID 546 (I): H 7.828 7.828 7.444 0.384 RESID 547 (R): N 120.304 120.304 117.959 2.345 RESID 547 (R): HA 4.357 4.357 4.415 -0.058 RESID 547 (R): C 176.842 176.842 177.897 -1.055 RESID 547 (R): CA 57.875 57.875 58.340 -0.466 RESID 547 (R): CB 30.460 30.460 30.105 0.355 RESID 547 (R): H 8.313 8.313 7.571 0.742 RESID 548 (G): N 104.777 104.777 104.617 0.160 RESID 548 (G): C 175.105 175.105 174.754 0.351 RESID 548 (G): CA 45.460 45.460 44.751 0.709 RESID 548 (G): H 7.823 7.823 7.573 0.250 RESID 549 (K): N 122.134 122.134 121.201 0.933 RESID 549 (K): HA 4.377 4.377 4.499 -0.122 RESID 549 (K): C 175.156 175.156 174.992 0.164 RESID 549 (K): CA 57.373 57.373 56.887 0.486 RESID 549 (K): CB 32.147 32.147 33.437 -1.290 RESID 549 (K): H 7.257 7.257 7.437 -0.180 RESID 550 (Y): N 117.482 117.482 116.155 1.327 RESID 550 (Y): HA 5.758 5.758 5.761 -0.003 RESID 550 (Y): C 174.650 174.650 174.183 0.467 RESID 550 (Y): CA 56.030 56.030 55.842 0.188 RESID 550 (Y): CB 42.227 42.227 42.134 0.093 RESID 550 (Y): H 8.108 8.108 7.894 0.214 RESID 551 (V): N 117.964 117.964 115.343 2.621 RESID 551 (V): HA 4.459 4.459 4.588 -0.129 RESID 551 (V): C 174.974 174.974 174.328 0.646 RESID 551 (V): CA 60.038 60.038 60.591 -0.553 RESID 551 (V): CB 36.793 36.793 35.882 0.911 RESID 551 (V): H 8.549 8.549 8.613 -0.064 RESID 552 (V): N 126.679 126.679 125.358 1.321 RESID 552 (V): HA 4.159 4.159 4.254 -0.095 RESID 552 (V): C 175.545 175.545 175.262 0.283 RESID 552 (V): CA 63.152 63.152 62.721 0.431 RESID 552 (V): CB 31.958 31.958 32.514 -0.556 RESID 552 (V): H 8.642 8.642 8.555 0.087 RESID 553 (V): N 129.744 129.744 128.682 1.062 RESID 553 (V): HA 2.459 2.459 4.064 -1.605 RESID 553 (V): CA 61.168 61.168 58.268 2.900 RESID 553 (V): CB 31.384 31.384 33.922 -2.538 RESID 553 (V): H 8.341 8.341 8.411 -0.070 RESID 554 (P): HA 4.388 4.388 4.484 -0.096 RESID 554 (P): C 178.374 178.374 177.370 1.004 RESID 554 (P): CA 62.576 62.576 62.560 0.016 RESID 554 (P): CB 32.755 32.755 32.262 0.493 RESID 555 (E): N 122.440 122.440 120.966 1.474 RESID 555 (E): HA 4.054 4.054 3.947 0.107 RESID 555 (E): C 176.757 176.757 176.852 -0.095 RESID 555 (E): CA 58.501 58.501 58.662 -0.161 RESID 555 (E): CB 29.413 29.413 29.050 0.363 RESID 555 (E): H 8.904 8.904 8.738 0.166 RESID 556 (T): N 104.703 104.703 108.030 -3.327 RESID 556 (T): HA 4.152 4.152 4.193 -0.041 RESID 556 (T): C 175.161 175.161 174.695 0.466 RESID 556 (T): CA 61.379 61.379 62.536 -1.157 RESID 556 (T): CB 68.976 68.976 68.620 0.356 RESID 556 (T): H 7.160 7.160 7.690 -0.530 RESID 557 (S): N 116.705 116.705 118.856 -2.151 RESID 557 (S): HA 4.529 4.529 4.350 0.179 RESID 557 (S): C 175.325 175.325 174.570 0.755 RESID 557 (S): CA 58.036 58.036 58.402 -0.366 RESID 557 (S): CB 63.214 63.214 63.277 -0.063 RESID 557 (S): H 7.405 7.405 7.408 -0.003 RESID 558 (Q): N 127.356 127.356 129.058 -1.702 RESID 558 (Q): HA 4.169 4.169 4.158 0.011 RESID 558 (Q): C 176.491 176.491 175.771 0.720 RESID 558 (Q): CA 57.594 57.594 57.393 0.201 RESID 558 (Q): CB 28.773 28.773 28.283 0.490 RESID 558 (Q): H 8.915 8.915 8.917 -0.002 RESID 559 (D): N 116.840 116.840 121.149 -4.309 RESID 559 (D): HA 4.485 4.485 4.141 0.344 RESID 559 (D): C 175.554 175.554 175.892 -0.338 RESID 559 (D): CA 53.203 53.203 55.536 -2.333 RESID 559 (D): CB 40.526 40.526 39.398 1.128 RESID 559 (D): H 8.275 8.275 9.017 -0.742 RESID 560 (M): N 112.866 112.866 111.574 1.292 RESID 560 (M): HA 3.899 3.899 3.736 0.163 RESID 560 (M): C 175.044 175.044 174.664 0.380 RESID 560 (M): CA 56.400 56.400 56.367 0.033 RESID 560 (M): CB 30.933 30.933 29.888 1.045 RESID 560 (M): H 7.935 7.935 7.885 0.050 RESID 561 (A): N 122.207 122.207 120.668 1.539 RESID 561 (A): HA 5.911 5.911 5.798 0.113 RESID 561 (A): C 176.577 176.577 175.992 0.585 RESID 561 (A): CA 50.977 50.977 51.218 -0.241 RESID 561 (A): CB 23.287 23.287 21.968 1.319 RESID 561 (A): H 7.910 7.910 7.771 0.139 RESID 562 (F): N 117.027 117.027 123.692 -6.665 RESID 562 (F): HA 4.636 4.636 4.666 -0.030 RESID 562 (F): C 170.988 170.988 173.554 -2.566 RESID 562 (F): CA 56.230 56.230 57.402 -1.172 RESID 562 (F): CB 41.046 41.046 43.833 -2.787 RESID 562 (F): H 8.075 8.075 8.868 -0.793 RESID 563 (K): N 120.420 120.420 126.846 -6.426 RESID 563 (K): HA 4.500 4.500 4.101 0.399 RESID 563 (K): C 176.093 176.093 175.506 0.587 RESID 563 (K): CA 53.802 53.802 55.019 -1.217 RESID 563 (K): CB 33.679 33.679 31.810 1.869 RESID 563 (K): H 8.392 8.392 7.153 1.239 RESID 564 (X): N 132.535 132.535 10008.700 -9876.170 RESID 564 (X): HA 4.639 4.639 9998.900 -9994.260 RESID 564 (X): C 175.820 175.820 9997.900 -9822.080 RESID 564 (X): CA 57.545 57.545 9996.730 -9939.190 RESID 564 (X): CB 30.650 30.650 9997.850 -9967.200 RESID 564 (X): H 8.456 8.456 9999.280 -9990.820 RESID 565 (P): HA 4.380 4.380 4.268 0.112 RESID 565 (P): C 177.300 177.300 177.046 0.254 RESID 565 (P): CA 64.393 64.393 65.195 -0.802 RESID 565 (P): CB 33.005 33.005 31.834 1.171 RESID 566 (I): N 118.529 118.529 118.564 -0.035 RESID 566 (I): HA 4.131 4.131 3.960 0.171 RESID 566 (I): C 176.361 176.361 177.453 -1.092 RESID 566 (I): CA 63.699 63.699 63.636 0.063 RESID 566 (I): CB 38.797 38.797 38.572 0.225 RESID 566 (I): H 8.528 8.528 8.391 0.137 RESID 567 (X): N 116.646 116.646 9993.840 -9877.190 RESID 567 (X): HA 4.932 4.932 9999.380 -9994.450 RESID 567 (X): C 176.175 176.175 9999.140 -9822.960 RESID 567 (X): CA 58.801 58.801 9997.070 -9938.270 RESID 567 (X): CB 31.243 31.243 10000.900 -9969.660 RESID 567 (X): H 7.770 7.770 9998.620 -9990.850 RESID 568 (K): N 116.867 116.867 120.136 -3.269 RESID 568 (K): HA 4.015 4.015 4.004 0.011 RESID 568 (K): C 175.290 175.290 175.226 0.064 RESID 568 (K): CA 57.874 57.874 57.492 0.382 RESID 568 (K): CB 28.635 28.635 29.906 -1.271 RESID 568 (K): H 8.038 8.038 8.262 -0.224 RESID 569 (E): N 120.683 120.683 118.164 2.519 RESID 569 (E): HA 4.472 4.472 4.581 -0.109 RESID 569 (E): C 175.851 175.851 175.861 -0.010 RESID 569 (E): CA 56.201 56.201 54.557 1.644 RESID 569 (E): CB 31.343 31.343 32.994 -1.651 RESID 569 (E): H 8.380 8.380 7.711 0.669 RESID 570 (T): N 118.082 118.082 118.941 -0.859 RESID 570 (T): HA 4.378 4.378 4.608 -0.230 RESID 570 (T): C 174.070 174.070 174.802 -0.732 RESID 570 (T): CA 63.174 63.174 62.885 0.289 RESID 570 (T): CB 69.853 69.853 69.192 0.661 RESID 570 (T): H 8.565 8.565 8.558 0.007 RESID 571 (V): N 132.533 132.533 127.197 5.336 RESID 571 (V): HA 3.871 3.871 4.600 -0.729 RESID 571 (V): C 174.198 174.198 174.691 -0.493 RESID 571 (V): CA 62.070 62.070 60.142 1.928 RESID 571 (V): CB 31.930 31.930 33.766 -1.836 RESID 571 (V): H 8.740 8.740 8.780 -0.040 RESID 572 (T): N 116.229 116.229 119.184 -2.955 RESID 572 (T): HA 5.243 5.243 5.388 -0.145 RESID 572 (T): C 175.803 175.803 175.035 0.768 RESID 572 (T): CA 60.095 60.095 59.827 0.268 RESID 572 (T): CB 70.889 70.889 71.612 -0.723 RESID 572 (T): H 8.089 8.089 8.343 -0.254 RESID 573 (G): N 110.544 110.544 110.630 -0.086 RESID 573 (G): C 172.769 172.769 173.793 -1.024 RESID 573 (G): CA 46.434 46.434 44.856 1.578 RESID 573 (G): H 8.871 8.871 8.356 0.515 RESID 574 (V): N 120.833 120.833 119.561 1.272 RESID 574 (V): HA 4.827 4.827 4.768 0.059 RESID 574 (V): C 173.472 173.472 174.135 -0.663 RESID 574 (V): CA 60.001 60.001 59.821 0.180 RESID 574 (V): CB 35.639 35.639 35.579 0.060 RESID 574 (V): H 9.473 9.473 8.747 0.726 RESID 575 (Y): N 126.796 126.796 125.293 1.503 RESID 575 (Y): HA 3.561 3.561 4.263 -0.702 RESID 575 (Y): C 174.622 174.622 174.969 -0.347 RESID 575 (Y): CA 58.232 58.232 58.255 -0.023 RESID 575 (Y): CB 37.264 37.264 38.686 -1.422 RESID 575 (Y): H 8.410 8.410 8.564 -0.154 RESID 576 (D): N 130.548 130.548 127.209 3.339 RESID 576 (D): HA 4.430 4.430 4.497 -0.067 RESID 576 (D): C 174.399 174.399 175.455 -1.056 RESID 576 (D): CA 52.509 52.509 52.242 0.267 RESID 576 (D): CB 42.012 42.012 42.823 -0.811 RESID 576 (D): H 8.228 8.228 8.277 -0.049 RESID 577 (E): N 125.178 125.178 124.422 0.756 RESID 577 (E): HA 3.579 3.579 4.094 -0.515 RESID 577 (E): C 178.103 178.103 176.997 1.106 RESID 577 (E): CA 58.707 58.707 58.050 0.657 RESID 577 (E): CB 29.510 29.510 29.928 -0.418 RESID 577 (E): H 8.480 8.480 8.633 -0.153 RESID 578 (E): N 117.933 117.933 119.058 -1.125 RESID 578 (E): HA 3.969 3.969 4.208 -0.239 RESID 578 (E): C 177.632 177.632 178.157 -0.525 RESID 578 (E): CA 59.039 59.039 58.313 0.726 RESID 578 (E): CB 29.386 29.386 30.086 -0.700 RESID 578 (E): H 8.126 8.126 8.014 0.112 RESID 579 (S): N 111.483 111.483 113.196 -1.713 RESID 579 (S): HA 4.343 4.343 4.373 -0.030 RESID 579 (S): C 176.070 176.070 175.698 0.372 RESID 579 (S): CA 58.557 58.557 58.870 -0.313 RESID 579 (S): CB 64.809 64.809 64.903 -0.094 RESID 579 (S): H 7.510 7.510 8.452 -0.942 RESID 580 (G): N 113.307 113.307 110.193 3.114 RESID 580 (G): C 173.600 173.600 173.411 0.189 RESID 580 (G): CA 46.106 46.106 45.244 0.862 RESID 580 (G): H 8.196 8.196 7.666 0.530 RESID 581 (E): N 116.623 116.623 117.682 -1.059 RESID 581 (E): HA 4.705 4.705 4.825 -0.120 RESID 581 (E): C 174.750 174.750 174.220 0.530 RESID 581 (E): CA 53.869 53.869 54.032 -0.163 RESID 581 (E): CB 32.610 32.610 33.515 -0.905 RESID 581 (E): H 6.994 6.994 7.281 -0.287 RESID 582 (W): N 122.364 122.364 118.829 3.535 RESID 582 (W): HA 4.801 4.801 5.013 -0.212 RESID 582 (W): C 176.750 176.750 176.487 0.263 RESID 582 (W): CA 57.033 57.033 57.556 -0.523 RESID 582 (W): CB 28.857 28.857 30.792 -1.935 RESID 582 (W): H 8.841 8.841 8.787 0.054 RESID 583 (V): N 115.147 115.147 119.464 -4.317 RESID 583 (V): HA 5.116 5.116 4.941 0.175 RESID 583 (V): C 175.063 175.063 174.082 0.981 RESID 583 (V): CA 59.398 59.398 61.089 -1.691 RESID 583 (V): CB 36.769 36.769 37.030 -0.261 RESID 583 (V): H 9.440 9.440 9.355 0.085 RESID 584 (W): N 123.710 123.710 127.081 -3.371 RESID 584 (W): HA 5.250 5.250 5.134 0.116 RESID 584 (W): C 176.436 176.436 174.950 1.486 RESID 584 (W): CA 54.401 54.401 54.795 -0.394 RESID 584 (W): CB 28.443 28.443 31.172 -2.729 RESID 584 (W): H 9.295 9.295 9.333 -0.038 RESID 585 (K): N 122.031 122.031 124.397 -2.366 RESID 585 (K): HA 4.563 4.563 4.696 -0.133 RESID 585 (K): C 178.886 178.886 177.496 1.390 RESID 585 (K): CA 56.313 56.313 55.164 1.149 RESID 585 (K): CB 33.433 33.433 33.999 -0.566 RESID 585 (K): H 8.689 8.689 8.609 0.080 RESID 586 (N): N 123.634 123.634 122.071 1.563 RESID 586 (N): HA 4.903 4.903 4.519 0.384 RESID 586 (N): C 176.043 176.043 173.834 2.209 RESID 586 (N): CA 54.702 54.702 54.638 0.064 RESID 586 (N): CB 37.052 37.052 37.306 -0.254 RESID 586 (N): H 8.830 8.830 9.044 -0.214 RESID 587 (T): N 114.536 114.536 113.296 1.240 RESID 587 (T): HA 5.482 5.482 5.188 0.294 RESID 587 (T): C 171.882 171.882 173.190 -1.308 RESID 587 (T): CA 63.252 63.252 61.660 1.592 RESID 587 (T): CB 73.106 73.106 71.882 1.224 RESID 587 (T): H 8.179 8.179 7.682 0.497 RESID 588 (I): N 120.751 120.751 122.541 -1.790 RESID 588 (I): HA 4.431 4.431 4.491 -0.060 RESID 588 (I): C 171.550 171.550 172.967 -1.417 RESID 588 (I): CA 58.960 58.960 59.351 -0.391 RESID 588 (I): CB 43.352 43.352 41.430 1.922 RESID 588 (I): H 8.984 8.984 9.101 -0.117 RESID 589 (E): N 125.535 125.535 128.809 -3.274 RESID 589 (E): HA 4.811 4.811 4.659 0.152 RESID 589 (E): C 175.587 175.587 174.487 1.100 RESID 589 (E): CA 54.161 54.161 54.446 -0.285 RESID 589 (E): CB 31.623 31.623 31.606 0.017 RESID 589 (E): H 8.337 8.337 8.233 0.104 RESID 590 (V): N 126.684 126.684 125.071 1.613 RESID 590 (V): HA 3.987 3.987 4.305 -0.318 RESID 590 (V): C 176.078 176.078 175.728 0.350 RESID 590 (V): CA 61.574 61.574 61.029 0.545 RESID 590 (V): CB 33.828 33.828 34.582 -0.754 RESID 590 (V): H 9.013 9.013 9.134 -0.121 RESID 591 (N): N 127.075 127.075 126.434 0.641 RESID 591 (N): HA 4.303 4.303 4.380 -0.077 RESID 591 (N): C 175.223 175.223 175.485 -0.262 RESID 591 (N): CA 54.048 54.048 53.643 0.405 RESID 591 (N): CB 37.769 37.769 38.534 -0.765 RESID 591 (N): H 9.347 9.347 9.255 0.092 RESID 592 (G): N 104.628 104.628 103.659 0.969 RESID 592 (G): C 172.842 172.842 173.506 -0.664 RESID 592 (G): CA 45.281 45.281 45.191 0.090 RESID 592 (G): H 8.990 8.990 8.271 0.719 RESID 593 (K): N 120.387 120.387 119.605 0.782 RESID 593 (K): HA 4.187 4.187 4.657 -0.470 RESID 593 (K): C 173.344 173.344 174.933 -1.589 RESID 593 (K): CA 54.139 54.139 55.215 -1.077 RESID 593 (K): CB 34.946 34.946 34.809 0.137 RESID 593 (K): H 7.485 7.485 7.892 -0.407 RESID 594 (Y): N 119.730 119.730 120.193 -0.463 RESID 594 (Y): HA 4.831 4.831 5.161 -0.330 RESID 594 (Y): C 173.851 173.851 175.585 -1.734 RESID 594 (Y): CA 56.928 56.928 57.176 -0.248 RESID 594 (Y): CB 37.574 37.574 41.746 -4.172 RESID 594 (Y): H 7.092 7.092 8.470 -1.378 RESID 595 (F): N 116.435 116.435 116.757 -0.322 RESID 595 (F): HA 5.038 5.038 4.804 0.234 RESID 595 (F): C 177.013 177.013 174.138 2.875 RESID 595 (F): CA 55.528 55.528 57.278 -1.750 RESID 595 (F): CB 45.398 45.398 44.342 1.056 RESID 595 (F): H 8.459 8.459 9.114 -0.655 RESID 596 (X): N 118.187 118.187 10001.100 -9882.910 RESID 596 (X): HA 6.064 6.064 9999.570 -9993.510 RESID 596 (X): CA 58.668 58.668 9998.510 -9939.840 RESID 596 (X): CB 32.486 32.486 10000.700 -9968.210 RESID 596 (X): H 9.113 9.113 9999.770 -9990.660 RESID 597 (S): N 118.403 118.403 121.543 -3.140 RESID 597 (S): HA 4.798 4.798 4.279 0.519 RESID 597 (S): C 179.336 179.336 176.598 2.738 RESID 597 (S): CA 60.633 60.633 61.725 -1.092 RESID 597 (S): CB 62.965 62.965 63.519 -0.554 RESID 597 (S): H 8.110 8.110 8.980 -0.870 RESID 598 (T): N 111.927 111.927 116.313 -4.386 RESID 598 (T): HA 3.991 3.991 4.282 -0.291 RESID 598 (T): C 178.244 178.244 176.170 2.074 RESID 598 (T): CA 64.766 64.766 65.526 -0.760 RESID 598 (T): CB 67.467 67.467 68.405 -0.938 RESID 598 (T): H 9.120 9.120 8.034 1.086 RESID 599 (X): N 117.596 117.596 10000.400 -9882.800 RESID 599 (X): HA 4.055 4.055 9998.930 -9994.880 RESID 599 (X): C 177.266 177.266 10000.700 -9823.430 RESID 599 (X): CA 63.602 63.602 10002.700 -9939.100 RESID 599 (X): CB 30.014 30.014 9997.200 -9967.190 RESID 599 (X): H 6.935 6.935 9998.690 -9991.760 RESID 600 (Y): N 119.532 119.532 120.812 -1.280 RESID 600 (Y): HA 3.597 3.597 4.009 -0.412 RESID 600 (Y): C 177.533 177.533 177.490 0.043 RESID 600 (Y): CA 62.134 62.134 61.855 0.279 RESID 600 (Y): CB 39.421 39.421 38.279 1.142 RESID 600 (Y): H 8.396 8.396 8.840 -0.444 RESID 601 (X): N 117.457 117.457 9998.450 -9880.990 RESID 601 (X): HA 4.126 4.126 9998.730 -9994.600 RESID 601 (X): CA 60.119 60.119 10001.900 -9941.780 RESID 601 (X): CB 29.903 29.903 9999.310 -9969.410 RESID 601 (X): H 8.417 8.417 9999.330 -9990.910 RESID 602 (E): N 118.228 118.228 118.529 -0.301 RESID 602 (E): HA 4.081 4.081 4.049 0.032 RESID 602 (E): C 177.912 177.912 178.192 -0.280 RESID 602 (E): CA 58.160 58.160 58.467 -0.307 RESID 602 (E): CB 29.733 29.733 30.218 -0.485 RESID 602 (E): H 8.094 8.094 7.898 0.196 RESID 603 (T): N 111.252 111.252 113.523 -2.271 RESID 603 (T): HA 4.265 4.265 4.081 0.184 RESID 603 (T): C 175.279 175.279 174.385 0.894 RESID 603 (T): CA 63.116 63.116 64.322 -1.206 RESID 603 (T): CB 69.801 69.801 69.406 0.395 RESID 603 (T): H 7.578 7.578 7.921 -0.343 RESID 604 (S): N 117.291 117.291 113.968 3.323 RESID 604 (S): HA 4.221 4.221 3.688 0.533 RESID 604 (S): C 174.838 174.838 174.514 0.324 RESID 604 (S): CA 59.105 59.105 58.690 0.415 RESID 604 (S): CB 63.387 63.387 62.025 1.362 RESID 604 (S): H 7.849 7.849 7.895 -0.046 RESID 605 (Q): N 120.747 120.747 119.967 0.780 RESID 605 (Q): C 175.801 175.801 175.420 0.381 RESID 605 (Q): CA 56.080 56.080 54.829 1.251 RESID 605 (Q): CB 28.926 28.926 27.061 1.865 RESID 605 (Q): H 7.971 7.971 8.034 -0.063 N HA C CA CB H RESID 536 (E): -0.210 0.406 0.748 -1.056 0.456 -0.253 RESID 537 (F): 0.306 -0.075 0.378 0.525 -0.991 0.368 RESID 538 (S): -2.228 -0.107 0.118 0.410 -0.020 -0.438 RESID 539 (D): -1.311 -0.036 -0.330 0.060 -0.525 -0.353 RESID 540 (R): -3.884 -0.090 0.132 1.450 0.651 -0.256 RESID 541 (S): 0.243 -0.049 0.173 1.252 -0.350 0.193 RESID 542 (N): -5.028 -0.235 -0.174 0.224 -0.441 -0.237 RESID 543 (E): -0.426 -0.155 -0.294 -0.207 0.028 0.433 RESID 544 (L): 2.876 -0.251 0.136 1.132 -0.212 0.162 RESID 545 (E): -0.020 -0.062 -0.570 -0.556 0.349 0.210 RESID 546 (I): 0.998 -0.131 0.558 -0.195 0.742 0.384 RESID 547 (R): 2.345 -0.058 -1.055 -0.466 0.355 0.742 RESID 548 (G): 0.160 ----- 0.351 0.709 ----- 0.250 RESID 549 (K): 0.933 -0.122 0.164 0.486 -1.290 -0.180 RESID 550 (Y): 1.327 -0.003 0.467 0.188 0.093 0.214 RESID 551 (V): 2.621 -0.129 0.646 -0.553 0.911 -0.064 RESID 552 (V): 1.321 -0.095 0.283 0.431 -0.556 0.087 RESID 553 (V): 1.062 -1.605 ----- 2.900 -2.538 -0.070 RESID 554 (P): ----- -0.096 1.004 0.016 0.493 ----- RESID 555 (E): 1.474 0.107 -0.095 -0.161 0.363 0.166 RESID 556 (T): -3.327 -0.041 0.466 -1.157 0.356 -0.530 RESID 557 (S): -2.151 0.179 0.755 -0.366 -0.063 -0.003 RESID 558 (Q): -1.702 0.011 0.720 0.201 0.490 -0.002 RESID 559 (D): -4.309 0.344 -0.338 -2.333 1.128 -0.742 RESID 560 (M): 1.292 0.163 0.380 0.033 1.045 0.050 RESID 561 (A): 1.539 0.113 0.585 -0.241 1.319 0.139 RESID 562 (F): -6.665 -0.030 -2.566 -1.172 -2.787 -0.793 RESID 563 (K): -6.426 0.399 0.587 -1.217 1.869 1.239 RESID 564 (X): -9876.170 -9994.260 -9822.080 -9939.190 -9967.200 -9990.820 RESID 565 (P): ----- 0.112 0.254 -0.802 1.171 ----- RESID 566 (I): -0.035 0.171 -1.092 0.063 0.225 0.137 RESID 567 (X): -9877.190 -9994.450 -9822.960 -9938.270 -9969.660 -9990.850 RESID 568 (K): -3.269 0.011 0.064 0.382 -1.271 -0.224 RESID 569 (E): 2.519 -0.109 -0.010 1.644 -1.651 0.669 RESID 570 (T): -0.859 -0.230 -0.732 0.289 0.661 0.007 RESID 571 (V): 5.336 -0.729 -0.493 1.928 -1.836 -0.040 RESID 572 (T): -2.955 -0.145 0.768 0.268 -0.723 -0.254 RESID 573 (G): -0.086 ----- -1.024 1.578 ----- 0.515 RESID 574 (V): 1.272 0.059 -0.663 0.180 0.060 0.726 RESID 575 (Y): 1.503 -0.702 -0.347 -0.023 -1.422 -0.154 RESID 576 (D): 3.339 -0.067 -1.056 0.267 -0.811 -0.049 RESID 577 (E): 0.756 -0.515 1.106 0.657 -0.418 -0.153 RESID 578 (E): -1.125 -0.239 -0.525 0.726 -0.700 0.112 RESID 579 (S): -1.713 -0.030 0.372 -0.313 -0.094 -0.942 RESID 580 (G): 3.114 ----- 0.189 0.862 ----- 0.530 RESID 581 (E): -1.059 -0.120 0.530 -0.163 -0.905 -0.287 RESID 582 (W): 3.535 -0.212 0.263 -0.523 -1.935 0.054 RESID 583 (V): -4.317 0.175 0.981 -1.691 -0.261 0.085 RESID 584 (W): -3.371 0.116 1.486 -0.394 -2.729 -0.038 RESID 585 (K): -2.366 -0.133 1.390 1.149 -0.566 0.080 RESID 586 (N): 1.563 0.384 2.209 0.064 -0.254 -0.214 RESID 587 (T): 1.240 0.294 -1.308 1.592 1.224 0.497 RESID 588 (I): -1.790 -0.060 -1.417 -0.391 1.922 -0.117 RESID 589 (E): -3.274 0.152 1.100 -0.285 0.017 0.104 RESID 590 (V): 1.613 -0.318 0.350 0.545 -0.754 -0.121 RESID 591 (N): 0.641 -0.077 -0.262 0.405 -0.765 0.092 RESID 592 (G): 0.969 ----- -0.664 0.090 ----- 0.719 RESID 593 (K): 0.782 -0.470 -1.589 -1.077 0.137 -0.407 RESID 594 (Y): -0.463 -0.330 -1.734 -0.248 -4.172 -1.378 RESID 595 (F): -0.322 0.234 2.875 -1.750 1.056 -0.655 RESID 596 (X): -9882.910 -9993.510 ----- -9939.840 -9968.210 -9990.660 RESID 597 (S): -3.140 0.519 2.738 -1.092 -0.554 -0.870 RESID 598 (T): -4.386 -0.291 2.074 -0.760 -0.938 1.086 RESID 599 (X): -9882.800 -9994.880 -9823.430 -9939.100 -9967.190 -9991.760 RESID 600 (Y): -1.280 -0.412 0.043 0.279 1.142 -0.444 RESID 601 (X): -9880.990 -9994.600 ----- -9941.780 -9969.410 -9990.910 RESID 602 (E): -0.301 0.032 -0.280 -0.307 -0.485 0.196 RESID 603 (T): -2.271 0.184 0.894 -1.206 0.395 -0.343 RESID 604 (S): 3.323 0.533 0.324 0.415 1.362 -0.046 RESID 605 (Q): 0.780 ----- 0.381 1.251 1.865 -0.063 DATA CS_STAT_INFO N RMS: 2679.096 ppm Count: 68 Average Difference: 726.844 +/- 2597.787 ppm DATA CS_STAT_INFO HA RMS: 2597.905 ppm Count: 74 Average Difference: 675.353 +/- 2525.710 ppm DATA CS_STAT_INFO C RMS: 2063.207 ppm Count: 68 Average Difference: 433.201 +/- 2032.214 ppm DATA CS_STAT_INFO CA RMS: 2637.706 ppm Count: 71 Average Difference: 699.915 +/- 2561.250 ppm DATA CS_STAT_INFO CB RMS: 2723.141 ppm Count: 67 Average Difference: 744.100 +/- 2639.276 ppm DATA CS_STAT_INFO HN RMS: 2709.190 ppm Count: 68 Average Difference: 734.639 +/- 2627.073 ppm ############################################################################ For conformer 16: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.319 0.146 RESID 535 (S): C 174.718 174.718 174.699 0.019 RESID 535 (S): CA 58.323 58.323 59.385 -1.062 RESID 535 (S): CB 63.845 63.845 62.879 0.966 RESID 536 (E): N 122.899 122.899 120.309 2.590 RESID 536 (E): HA 4.201 4.201 4.432 -0.231 RESID 536 (E): C 176.241 176.241 175.869 0.372 RESID 536 (E): CA 57.077 57.077 56.672 0.405 RESID 536 (E): CB 29.832 29.832 30.674 -0.842 RESID 536 (E): H 8.638 8.638 7.946 0.692 RESID 537 (F): N 120.390 120.390 118.625 1.765 RESID 537 (F): HA 4.641 4.641 4.867 -0.226 RESID 537 (F): C 176.005 176.005 174.490 1.515 RESID 537 (F): CA 57.804 57.804 56.820 0.984 RESID 537 (F): CB 39.450 39.450 40.306 -0.856 RESID 537 (F): H 8.266 8.266 7.778 0.488 RESID 538 (S): N 117.148 117.148 118.894 -1.746 RESID 538 (S): HA 4.399 4.399 4.577 -0.178 RESID 538 (S): C 174.167 174.167 173.992 0.175 RESID 538 (S): CA 58.437 58.437 58.176 0.261 RESID 538 (S): CB 63.956 63.956 64.147 -0.191 RESID 538 (S): H 8.194 8.194 8.524 -0.330 RESID 539 (D): N 122.404 122.404 122.764 -0.360 RESID 539 (D): HA 4.586 4.586 4.763 -0.177 RESID 539 (D): C 176.496 176.496 176.101 0.395 RESID 539 (D): CA 54.471 54.471 54.262 0.209 RESID 539 (D): CB 41.021 41.021 41.425 -0.404 RESID 539 (D): H 8.333 8.333 8.460 -0.127 RESID 540 (R): N 121.337 121.337 122.871 -1.534 RESID 540 (R): HA 4.363 4.363 4.552 -0.189 RESID 540 (R): C 176.889 176.889 175.796 1.093 RESID 540 (R): CA 56.406 56.406 56.134 0.272 RESID 540 (R): CB 30.365 30.365 31.255 -0.889 RESID 540 (R): H 8.293 8.293 8.663 -0.370 RESID 541 (S): N 116.606 116.606 116.898 -0.292 RESID 541 (S): HA 4.319 4.319 4.669 -0.350 RESID 541 (S): C 175.060 175.060 174.662 0.398 RESID 541 (S): CA 59.655 59.655 57.310 2.345 RESID 541 (S): CB 63.417 63.417 64.595 -1.178 RESID 541 (S): H 8.369 8.369 8.233 0.136 RESID 542 (N): N 120.759 120.759 125.353 -4.594 RESID 542 (N): HA 4.700 4.700 4.499 0.201 RESID 542 (N): C 175.903 175.903 176.909 -1.006 RESID 542 (N): CA 53.788 53.788 55.294 -1.506 RESID 542 (N): CB 38.728 38.728 38.660 0.068 RESID 542 (N): H 8.451 8.451 8.925 -0.474 RESID 543 (E): N 120.886 120.886 120.953 -0.067 RESID 543 (E): HA 3.991 3.991 4.128 -0.137 RESID 543 (E): C 177.658 177.658 178.205 -0.547 RESID 543 (E): CA 58.789 58.789 59.085 -0.296 RESID 543 (E): CB 29.754 29.754 29.699 0.055 RESID 543 (E): H 8.257 8.257 7.873 0.384 RESID 544 (L): N 119.978 119.978 118.616 1.362 RESID 544 (L): HA 4.087 4.087 4.305 -0.218 RESID 544 (L): C 179.340 179.340 178.476 0.864 RESID 544 (L): CA 57.198 57.198 56.380 0.819 RESID 544 (L): CB 41.611 41.611 42.261 -0.650 RESID 544 (L): H 8.104 8.104 7.457 0.647 RESID 545 (E): N 120.432 120.432 121.284 -0.852 RESID 545 (E): HA 4.060 4.060 4.045 0.015 RESID 545 (E): C 178.371 178.371 179.311 -0.940 RESID 545 (E): CA 58.243 58.243 59.669 -1.426 RESID 545 (E): CB 29.565 29.565 29.747 -0.182 RESID 545 (E): H 7.995 7.995 7.721 0.274 RESID 546 (I): N 119.751 119.751 117.938 1.813 RESID 546 (I): HA 3.624 3.624 3.797 -0.173 RESID 546 (I): C 178.857 178.857 178.313 0.544 RESID 546 (I): CA 63.839 63.839 63.831 0.008 RESID 546 (I): CB 37.654 37.654 37.194 0.460 RESID 546 (I): H 7.828 7.828 7.783 0.045 RESID 547 (R): N 120.304 120.304 120.056 0.248 RESID 547 (R): HA 4.357 4.357 4.115 0.242 RESID 547 (R): C 176.842 176.842 177.973 -1.131 RESID 547 (R): CA 57.875 57.875 58.672 -0.797 RESID 547 (R): CB 30.460 30.460 29.888 0.572 RESID 547 (R): H 8.313 8.313 8.345 -0.032 RESID 548 (G): N 104.777 104.777 105.311 -0.534 RESID 548 (G): C 175.105 175.105 174.546 0.559 RESID 548 (G): CA 45.460 45.460 45.009 0.451 RESID 548 (G): H 7.823 7.823 7.663 0.160 RESID 549 (K): N 122.134 122.134 122.110 0.024 RESID 549 (K): HA 4.377 4.377 4.435 -0.058 RESID 549 (K): C 175.156 175.156 175.167 -0.011 RESID 549 (K): CA 57.373 57.373 56.383 0.990 RESID 549 (K): CB 32.147 32.147 33.360 -1.213 RESID 549 (K): H 7.257 7.257 7.405 -0.148 RESID 550 (Y): N 117.482 117.482 116.485 0.997 RESID 550 (Y): HA 5.758 5.758 5.664 0.094 RESID 550 (Y): C 174.650 174.650 174.344 0.306 RESID 550 (Y): CA 56.030 56.030 55.724 0.306 RESID 550 (Y): CB 42.227 42.227 41.957 0.270 RESID 550 (Y): H 8.108 8.108 7.871 0.237 RESID 551 (V): N 117.964 117.964 114.210 3.754 RESID 551 (V): HA 4.459 4.459 4.523 -0.064 RESID 551 (V): C 174.974 174.974 174.470 0.504 RESID 551 (V): CA 60.038 60.038 60.815 -0.777 RESID 551 (V): CB 36.793 36.793 35.800 0.993 RESID 551 (V): H 8.549 8.549 8.423 0.126 RESID 552 (V): N 126.679 126.679 125.441 1.238 RESID 552 (V): HA 4.159 4.159 4.363 -0.204 RESID 552 (V): C 175.545 175.545 175.469 0.076 RESID 552 (V): CA 63.152 63.152 63.036 0.116 RESID 552 (V): CB 31.958 31.958 32.610 -0.652 RESID 552 (V): H 8.642 8.642 8.362 0.280 RESID 553 (V): N 129.744 129.744 129.171 0.573 RESID 553 (V): HA 2.459 2.459 4.189 -1.730 RESID 553 (V): CA 61.168 61.168 57.652 3.516 RESID 553 (V): CB 31.384 31.384 33.999 -2.615 RESID 553 (V): H 8.341 8.341 8.482 -0.141 RESID 554 (P): HA 4.388 4.388 4.690 -0.302 RESID 554 (P): C 178.374 178.374 177.630 0.744 RESID 554 (P): CA 62.576 62.576 62.599 -0.023 RESID 554 (P): CB 32.755 32.755 32.443 0.312 RESID 555 (E): N 122.440 122.440 124.981 -2.541 RESID 555 (E): HA 4.054 4.054 3.824 0.230 RESID 555 (E): C 176.757 176.757 178.139 -1.382 RESID 555 (E): CA 58.501 58.501 59.292 -0.791 RESID 555 (E): CB 29.413 29.413 28.102 1.312 RESID 555 (E): H 8.904 8.904 8.955 -0.051 RESID 556 (T): N 104.703 104.703 116.414 -11.711 RESID 556 (T): HA 4.152 4.152 4.088 0.064 RESID 556 (T): C 175.161 175.161 175.778 -0.617 RESID 556 (T): CA 61.379 61.379 64.565 -3.186 RESID 556 (T): CB 68.976 68.976 68.541 0.435 RESID 556 (T): H 7.160 7.160 8.317 -1.157 RESID 557 (S): N 116.705 116.705 116.044 0.661 RESID 557 (S): HA 4.529 4.529 4.251 0.278 RESID 557 (S): C 175.325 175.325 174.031 1.294 RESID 557 (S): CA 58.036 58.036 59.460 -1.424 RESID 557 (S): CB 63.214 63.214 63.804 -0.590 RESID 557 (S): H 7.405 7.405 7.492 -0.087 RESID 558 (Q): N 127.356 127.356 119.590 7.766 RESID 558 (Q): HA 4.169 4.169 3.948 0.221 RESID 558 (Q): C 176.491 176.491 175.439 1.052 RESID 558 (Q): CA 57.594 57.594 57.238 0.356 RESID 558 (Q): CB 28.773 28.773 27.449 1.324 RESID 558 (Q): H 8.915 8.915 7.459 1.456 RESID 559 (D): N 116.840 116.840 118.767 -1.927 RESID 559 (D): HA 4.485 4.485 4.148 0.337 RESID 559 (D): C 175.554 175.554 176.659 -1.105 RESID 559 (D): CA 53.203 53.203 55.520 -2.317 RESID 559 (D): CB 40.526 40.526 40.319 0.207 RESID 559 (D): H 8.275 8.275 8.918 -0.643 RESID 560 (M): N 112.866 112.866 113.456 -0.590 RESID 560 (M): HA 3.899 3.899 3.783 0.116 RESID 560 (M): C 175.044 175.044 174.461 0.583 RESID 560 (M): CA 56.400 56.400 56.368 0.032 RESID 560 (M): CB 30.933 30.933 29.845 1.088 RESID 560 (M): H 7.935 7.935 7.697 0.238 RESID 561 (A): N 122.207 122.207 120.560 1.647 RESID 561 (A): HA 5.911 5.911 5.851 0.060 RESID 561 (A): C 176.577 176.577 175.908 0.669 RESID 561 (A): CA 50.977 50.977 51.454 -0.477 RESID 561 (A): CB 23.287 23.287 22.193 1.094 RESID 561 (A): H 7.910 7.910 7.626 0.284 RESID 562 (F): N 117.027 117.027 123.536 -6.509 RESID 562 (F): HA 4.636 4.636 4.775 -0.139 RESID 562 (F): C 170.988 170.988 173.055 -2.067 RESID 562 (F): CA 56.230 56.230 56.562 -0.332 RESID 562 (F): CB 41.046 41.046 43.331 -2.285 RESID 562 (F): H 8.075 8.075 8.428 -0.353 RESID 563 (K): N 120.420 120.420 125.356 -4.936 RESID 563 (K): HA 4.500 4.500 4.518 -0.018 RESID 563 (K): C 176.093 176.093 175.639 0.454 RESID 563 (K): CA 53.802 53.802 54.694 -0.892 RESID 563 (K): CB 33.679 33.679 32.751 0.928 RESID 563 (K): H 8.392 8.392 7.060 1.332 RESID 564 (X): N 132.535 132.535 10007.900 -9875.370 RESID 564 (X): HA 4.639 4.639 9999.080 -9994.440 RESID 564 (X): C 175.820 175.820 9998.060 -9822.240 RESID 564 (X): CA 57.545 57.545 9996.100 -9938.550 RESID 564 (X): CB 30.650 30.650 9998.310 -9967.660 RESID 564 (X): H 8.456 8.456 9999.410 -9990.950 RESID 565 (P): HA 4.380 4.380 4.364 0.016 RESID 565 (P): C 177.300 177.300 176.894 0.406 RESID 565 (P): CA 64.393 64.393 64.840 -0.447 RESID 565 (P): CB 33.005 33.005 31.694 1.311 RESID 566 (I): N 118.529 118.529 119.409 -0.880 RESID 566 (I): HA 4.131 4.131 3.969 0.162 RESID 566 (I): C 176.361 176.361 177.295 -0.934 RESID 566 (I): CA 63.699 63.699 63.750 -0.051 RESID 566 (I): CB 38.797 38.797 38.412 0.385 RESID 566 (I): H 8.528 8.528 8.082 0.446 RESID 567 (X): N 116.646 116.646 9994.230 -9877.580 RESID 567 (X): HA 4.932 4.932 9999.440 -9994.510 RESID 567 (X): C 176.175 176.175 9998.760 -9822.580 RESID 567 (X): CA 58.801 58.801 9997.470 -9938.670 RESID 567 (X): CB 31.243 31.243 10000.500 -9969.260 RESID 567 (X): H 7.770 7.770 9998.730 -9990.960 RESID 568 (K): N 116.867 116.867 118.969 -2.102 RESID 568 (K): HA 4.015 4.015 3.952 0.063 RESID 568 (K): C 175.290 175.290 175.238 0.052 RESID 568 (K): CA 57.874 57.874 57.615 0.259 RESID 568 (K): CB 28.635 28.635 29.692 -1.057 RESID 568 (K): H 8.038 8.038 8.023 0.015 RESID 569 (E): N 120.683 120.683 118.795 1.888 RESID 569 (E): HA 4.472 4.472 4.623 -0.151 RESID 569 (E): C 175.851 175.851 176.300 -0.449 RESID 569 (E): CA 56.201 56.201 54.730 1.471 RESID 569 (E): CB 31.343 31.343 33.059 -1.716 RESID 569 (E): H 8.380 8.380 7.687 0.693 RESID 570 (T): N 118.082 118.082 119.539 -1.457 RESID 570 (T): HA 4.378 4.378 4.711 -0.333 RESID 570 (T): C 174.070 174.070 174.424 -0.354 RESID 570 (T): CA 63.174 63.174 63.378 -0.204 RESID 570 (T): CB 69.853 69.853 69.401 0.452 RESID 570 (T): H 8.565 8.565 8.543 0.022 RESID 571 (V): N 132.533 132.533 127.929 4.604 RESID 571 (V): HA 3.871 3.871 4.623 -0.752 RESID 571 (V): C 174.198 174.198 174.499 -0.301 RESID 571 (V): CA 62.070 62.070 59.726 2.344 RESID 571 (V): CB 31.930 31.930 34.055 -2.125 RESID 571 (V): H 8.740 8.740 9.075 -0.335 RESID 572 (T): N 116.229 116.229 121.684 -5.455 RESID 572 (T): HA 5.243 5.243 5.360 -0.117 RESID 572 (T): C 175.803 175.803 175.119 0.684 RESID 572 (T): CA 60.095 60.095 60.126 -0.031 RESID 572 (T): CB 70.889 70.889 70.873 0.016 RESID 572 (T): H 8.089 8.089 8.470 -0.381 RESID 573 (G): N 110.544 110.544 111.578 -1.034 RESID 573 (G): C 172.769 172.769 173.473 -0.704 RESID 573 (G): CA 46.434 46.434 44.547 1.887 RESID 573 (G): H 8.871 8.871 8.535 0.336 RESID 574 (V): N 120.833 120.833 119.055 1.778 RESID 574 (V): HA 4.827 4.827 4.620 0.207 RESID 574 (V): C 173.472 173.472 174.191 -0.719 RESID 574 (V): CA 60.001 60.001 59.665 0.336 RESID 574 (V): CB 35.639 35.639 35.962 -0.323 RESID 574 (V): H 9.473 9.473 8.622 0.851 RESID 575 (Y): N 126.796 126.796 125.220 1.576 RESID 575 (Y): HA 3.561 3.561 4.815 -1.254 RESID 575 (Y): C 174.622 174.622 175.126 -0.504 RESID 575 (Y): CA 58.232 58.232 58.386 -0.154 RESID 575 (Y): CB 37.264 37.264 39.140 -1.876 RESID 575 (Y): H 8.410 8.410 8.812 -0.402 RESID 576 (D): N 130.548 130.548 128.641 1.907 RESID 576 (D): HA 4.430 4.430 4.442 -0.012 RESID 576 (D): C 174.399 174.399 175.732 -1.333 RESID 576 (D): CA 52.509 52.509 52.356 0.153 RESID 576 (D): CB 42.012 42.012 42.094 -0.082 RESID 576 (D): H 8.228 8.228 8.430 -0.202 RESID 577 (E): N 125.178 125.178 125.645 -0.467 RESID 577 (E): HA 3.579 3.579 3.834 -0.255 RESID 577 (E): C 178.103 178.103 177.151 0.952 RESID 577 (E): CA 58.707 58.707 57.620 1.087 RESID 577 (E): CB 29.510 29.510 28.910 0.600 RESID 577 (E): H 8.480 8.480 8.673 -0.193 RESID 578 (E): N 117.933 117.933 119.327 -1.394 RESID 578 (E): HA 3.969 3.969 4.221 -0.252 RESID 578 (E): C 177.632 177.632 177.884 -0.252 RESID 578 (E): CA 59.039 59.039 57.958 1.081 RESID 578 (E): CB 29.386 29.386 29.780 -0.394 RESID 578 (E): H 8.126 8.126 8.123 0.003 RESID 579 (S): N 111.483 111.483 113.599 -2.116 RESID 579 (S): HA 4.343 4.343 4.345 -0.002 RESID 579 (S): C 176.070 176.070 175.265 0.805 RESID 579 (S): CA 58.557 58.557 58.731 -0.174 RESID 579 (S): CB 64.809 64.809 64.212 0.597 RESID 579 (S): H 7.510 7.510 8.069 -0.559 RESID 580 (G): N 113.307 113.307 107.701 5.606 RESID 580 (G): C 173.600 173.600 173.673 -0.073 RESID 580 (G): CA 46.106 46.106 45.044 1.062 RESID 580 (G): H 8.196 8.196 7.733 0.463 RESID 581 (E): N 116.623 116.623 117.726 -1.103 RESID 581 (E): HA 4.705 4.705 4.469 0.236 RESID 581 (E): C 174.750 174.750 174.473 0.277 RESID 581 (E): CA 53.869 53.869 53.805 0.064 RESID 581 (E): CB 32.610 32.610 33.093 -0.483 RESID 581 (E): H 6.994 6.994 7.367 -0.373 RESID 582 (W): N 122.364 122.364 118.160 4.204 RESID 582 (W): HA 4.801 4.801 5.197 -0.396 RESID 582 (W): C 176.750 176.750 176.137 0.613 RESID 582 (W): CA 57.033 57.033 56.691 0.342 RESID 582 (W): CB 28.857 28.857 31.098 -2.241 RESID 582 (W): H 8.841 8.841 8.485 0.356 RESID 583 (V): N 115.147 115.147 119.403 -4.256 RESID 583 (V): HA 5.116 5.116 5.018 0.098 RESID 583 (V): C 175.063 175.063 174.137 0.926 RESID 583 (V): CA 59.398 59.398 60.433 -1.035 RESID 583 (V): CB 36.769 36.769 36.911 -0.142 RESID 583 (V): H 9.440 9.440 9.271 0.169 RESID 584 (W): N 123.710 123.710 127.235 -3.525 RESID 584 (W): HA 5.250 5.250 5.143 0.107 RESID 584 (W): C 176.436 176.436 174.981 1.455 RESID 584 (W): CA 54.401 54.401 54.842 -0.440 RESID 584 (W): CB 28.443 28.443 30.319 -1.875 RESID 584 (W): H 9.295 9.295 9.235 0.060 RESID 585 (K): N 122.031 122.031 125.667 -3.636 RESID 585 (K): HA 4.563 4.563 4.471 0.092 RESID 585 (K): C 178.886 178.886 177.565 1.321 RESID 585 (K): CA 56.313 56.313 56.935 -0.622 RESID 585 (K): CB 33.433 33.433 33.677 -0.244 RESID 585 (K): H 8.689 8.689 8.914 -0.225 RESID 586 (N): N 123.634 123.634 120.034 3.600 RESID 586 (N): HA 4.903 4.903 4.577 0.326 RESID 586 (N): C 176.043 176.043 174.332 1.711 RESID 586 (N): CA 54.702 54.702 54.785 -0.083 RESID 586 (N): CB 37.052 37.052 36.853 0.199 RESID 586 (N): H 8.830 8.830 9.075 -0.245 RESID 587 (T): N 114.536 114.536 114.777 -0.241 RESID 587 (T): HA 5.482 5.482 5.049 0.433 RESID 587 (T): C 171.882 171.882 173.988 -2.106 RESID 587 (T): CA 63.252 63.252 62.529 0.723 RESID 587 (T): CB 73.106 73.106 71.057 2.049 RESID 587 (T): H 8.179 8.179 7.724 0.455 RESID 588 (I): N 120.751 120.751 121.334 -0.583 RESID 588 (I): HA 4.431 4.431 4.439 -0.008 RESID 588 (I): C 171.550 171.550 173.084 -1.534 RESID 588 (I): CA 58.960 58.960 59.297 -0.337 RESID 588 (I): CB 43.352 43.352 41.686 1.666 RESID 588 (I): H 8.984 8.984 9.003 -0.019 RESID 589 (E): N 125.535 125.535 128.340 -2.805 RESID 589 (E): HA 4.811 4.811 4.801 0.010 RESID 589 (E): C 175.587 175.587 174.454 1.133 RESID 589 (E): CA 54.161 54.161 54.242 -0.081 RESID 589 (E): CB 31.623 31.623 31.380 0.243 RESID 589 (E): H 8.337 8.337 8.188 0.149 RESID 590 (V): N 126.684 126.684 125.288 1.396 RESID 590 (V): HA 3.987 3.987 4.345 -0.358 RESID 590 (V): C 176.078 176.078 175.254 0.824 RESID 590 (V): CA 61.574 61.574 61.077 0.497 RESID 590 (V): CB 33.828 33.828 34.420 -0.592 RESID 590 (V): H 9.013 9.013 9.045 -0.032 RESID 591 (N): N 127.075 127.075 124.387 2.688 RESID 591 (N): HA 4.303 4.303 4.284 0.019 RESID 591 (N): C 175.223 175.223 175.797 -0.574 RESID 591 (N): CA 54.048 54.048 53.675 0.373 RESID 591 (N): CB 37.769 37.769 37.188 0.581 RESID 591 (N): H 9.347 9.347 9.130 0.217 RESID 592 (G): N 104.628 104.628 102.324 2.304 RESID 592 (G): C 172.842 172.842 174.395 -1.553 RESID 592 (G): CA 45.281 45.281 45.173 0.108 RESID 592 (G): H 8.990 8.990 8.357 0.633 RESID 593 (K): N 120.387 120.387 121.464 -1.077 RESID 593 (K): HA 4.187 4.187 4.573 -0.386 RESID 593 (K): C 173.344 173.344 175.631 -2.287 RESID 593 (K): CA 54.139 54.139 55.357 -1.218 RESID 593 (K): CB 34.946 34.946 33.994 0.952 RESID 593 (K): H 7.485 7.485 7.867 -0.382 RESID 594 (Y): N 119.730 119.730 120.931 -1.201 RESID 594 (Y): HA 4.831 4.831 4.915 -0.084 RESID 594 (Y): C 173.851 173.851 175.860 -2.009 RESID 594 (Y): CA 56.928 56.928 58.057 -1.129 RESID 594 (Y): CB 37.574 37.574 40.730 -3.156 RESID 594 (Y): H 7.092 7.092 8.466 -1.374 RESID 595 (F): N 116.435 116.435 116.937 -0.502 RESID 595 (F): HA 5.038 5.038 4.798 0.240 RESID 595 (F): C 177.013 177.013 174.101 2.912 RESID 595 (F): CA 55.528 55.528 57.355 -1.827 RESID 595 (F): CB 45.398 45.398 44.322 1.076 RESID 595 (F): H 8.459 8.459 9.059 -0.600 RESID 596 (X): N 118.187 118.187 10001.400 -9883.210 RESID 596 (X): HA 6.064 6.064 9999.550 -9993.490 RESID 596 (X): CA 58.668 58.668 9998.490 -9939.820 RESID 596 (X): CB 32.486 32.486 10000.700 -9968.210 RESID 596 (X): H 9.113 9.113 9999.860 -9990.750 RESID 597 (S): N 118.403 118.403 121.307 -2.904 RESID 597 (S): HA 4.798 4.798 4.131 0.667 RESID 597 (S): C 179.336 179.336 176.417 2.919 RESID 597 (S): CA 60.633 60.633 62.249 -1.616 RESID 597 (S): CB 62.965 62.965 63.362 -0.397 RESID 597 (S): H 8.110 8.110 9.046 -0.936 RESID 598 (T): N 111.927 111.927 115.034 -3.107 RESID 598 (T): HA 3.991 3.991 4.307 -0.316 RESID 598 (T): C 178.244 178.244 175.661 2.583 RESID 598 (T): CA 64.766 64.766 65.072 -0.306 RESID 598 (T): CB 67.467 67.467 68.308 -0.841 RESID 598 (T): H 9.120 9.120 8.274 0.846 RESID 599 (X): N 117.596 117.596 10000.000 -9882.400 RESID 599 (X): HA 4.055 4.055 9998.980 -9994.930 RESID 599 (X): C 177.266 177.266 10000.600 -9823.330 RESID 599 (X): CA 63.602 63.602 10002.100 -9938.500 RESID 599 (X): CB 30.014 30.014 9998.010 -9968.000 RESID 599 (X): H 6.935 6.935 9998.200 -9991.270 RESID 600 (Y): N 119.532 119.532 120.585 -1.053 RESID 600 (Y): HA 3.597 3.597 3.975 -0.378 RESID 600 (Y): C 177.533 177.533 177.204 0.329 RESID 600 (Y): CA 62.134 62.134 61.752 0.382 RESID 600 (Y): CB 39.421 39.421 38.300 1.121 RESID 600 (Y): H 8.396 8.396 8.913 -0.517 RESID 601 (X): N 117.457 117.457 9998.150 -9880.690 RESID 601 (X): HA 4.126 4.126 9998.620 -9994.490 RESID 601 (X): CA 60.119 60.119 10002.000 -9941.880 RESID 601 (X): CB 29.903 29.903 9999.330 -9969.430 RESID 601 (X): H 8.417 8.417 9998.670 -9990.250 RESID 602 (E): N 118.228 118.228 116.134 2.094 RESID 602 (E): HA 4.081 4.081 4.103 -0.022 RESID 602 (E): C 177.912 177.912 178.071 -0.159 RESID 602 (E): CA 58.160 58.160 57.946 0.214 RESID 602 (E): CB 29.733 29.733 30.081 -0.348 RESID 602 (E): H 8.094 8.094 7.689 0.405 RESID 603 (T): N 111.252 111.252 113.392 -2.140 RESID 603 (T): HA 4.265 4.265 4.144 0.121 RESID 603 (T): C 175.279 175.279 174.691 0.588 RESID 603 (T): CA 63.116 63.116 62.594 0.522 RESID 603 (T): CB 69.801 69.801 69.485 0.316 RESID 603 (T): H 7.578 7.578 7.464 0.114 RESID 604 (S): N 117.291 117.291 116.044 1.247 RESID 604 (S): HA 4.221 4.221 3.826 0.395 RESID 604 (S): C 174.838 174.838 173.515 1.323 RESID 604 (S): CA 59.105 59.105 58.481 0.624 RESID 604 (S): CB 63.387 63.387 61.818 1.569 RESID 604 (S): H 7.849 7.849 7.815 0.034 RESID 605 (Q): N 120.747 120.747 119.014 1.733 RESID 605 (Q): C 175.801 175.801 176.082 -0.281 RESID 605 (Q): CA 56.080 56.080 56.389 -0.309 RESID 605 (Q): CB 28.926 28.926 29.670 -0.744 RESID 605 (Q): H 7.971 7.971 7.508 0.463 N HA C CA CB H RESID 536 (E): 2.590 -0.231 0.372 0.405 -0.842 0.692 RESID 537 (F): 1.765 -0.226 1.515 0.984 -0.856 0.488 RESID 538 (S): -1.746 -0.178 0.175 0.261 -0.191 -0.330 RESID 539 (D): -0.360 -0.177 0.395 0.209 -0.404 -0.127 RESID 540 (R): -1.534 -0.189 1.093 0.272 -0.889 -0.370 RESID 541 (S): -0.292 -0.350 0.398 2.345 -1.178 0.136 RESID 542 (N): -4.594 0.201 -1.006 -1.506 0.068 -0.474 RESID 543 (E): -0.067 -0.137 -0.547 -0.296 0.055 0.384 RESID 544 (L): 1.362 -0.218 0.864 0.819 -0.650 0.647 RESID 545 (E): -0.852 0.015 -0.940 -1.426 -0.182 0.274 RESID 546 (I): 1.813 -0.173 0.544 0.008 0.460 0.045 RESID 547 (R): 0.248 0.242 -1.131 -0.797 0.572 -0.032 RESID 548 (G): -0.534 ----- 0.559 0.451 ----- 0.160 RESID 549 (K): 0.024 -0.058 -0.011 0.990 -1.213 -0.148 RESID 550 (Y): 0.997 0.094 0.306 0.306 0.270 0.237 RESID 551 (V): 3.754 -0.064 0.504 -0.777 0.993 0.126 RESID 552 (V): 1.238 -0.204 0.076 0.116 -0.652 0.280 RESID 553 (V): 0.573 -1.730 ----- 3.516 -2.615 -0.141 RESID 554 (P): ----- -0.302 0.744 -0.023 0.312 ----- RESID 555 (E): -2.541 0.230 -1.382 -0.791 1.312 -0.051 RESID 556 (T): -11.711 0.064 -0.617 -3.186 0.435 -1.157 RESID 557 (S): 0.661 0.278 1.294 -1.424 -0.590 -0.087 RESID 558 (Q): 7.766 0.221 1.052 0.356 1.324 1.456 RESID 559 (D): -1.927 0.337 -1.105 -2.317 0.207 -0.643 RESID 560 (M): -0.590 0.116 0.583 0.032 1.088 0.238 RESID 561 (A): 1.647 0.060 0.669 -0.477 1.094 0.284 RESID 562 (F): -6.509 -0.139 -2.067 -0.332 -2.285 -0.353 RESID 563 (K): -4.936 -0.018 0.454 -0.892 0.928 1.332 RESID 564 (X): -9875.370 -9994.440 -9822.240 -9938.550 -9967.660 -9990.950 RESID 565 (P): ----- 0.016 0.406 -0.447 1.311 ----- RESID 566 (I): -0.880 0.162 -0.934 -0.051 0.385 0.446 RESID 567 (X): -9877.580 -9994.510 -9822.580 -9938.670 -9969.260 -9990.960 RESID 568 (K): -2.102 0.063 0.052 0.259 -1.057 0.015 RESID 569 (E): 1.888 -0.151 -0.449 1.471 -1.716 0.693 RESID 570 (T): -1.457 -0.333 -0.354 -0.204 0.452 0.022 RESID 571 (V): 4.604 -0.752 -0.301 2.344 -2.125 -0.335 RESID 572 (T): -5.455 -0.117 0.684 -0.031 0.016 -0.381 RESID 573 (G): -1.034 ----- -0.704 1.887 ----- 0.336 RESID 574 (V): 1.778 0.207 -0.719 0.336 -0.323 0.851 RESID 575 (Y): 1.576 -1.254 -0.504 -0.154 -1.876 -0.402 RESID 576 (D): 1.907 -0.012 -1.333 0.153 -0.082 -0.202 RESID 577 (E): -0.467 -0.255 0.952 1.087 0.600 -0.193 RESID 578 (E): -1.394 -0.252 -0.252 1.081 -0.394 0.003 RESID 579 (S): -2.116 -0.002 0.805 -0.174 0.597 -0.559 RESID 580 (G): 5.606 ----- -0.073 1.062 ----- 0.463 RESID 581 (E): -1.103 0.236 0.277 0.064 -0.483 -0.373 RESID 582 (W): 4.204 -0.396 0.613 0.342 -2.241 0.356 RESID 583 (V): -4.256 0.098 0.926 -1.035 -0.142 0.169 RESID 584 (W): -3.525 0.107 1.455 -0.440 -1.875 0.060 RESID 585 (K): -3.636 0.092 1.321 -0.622 -0.244 -0.225 RESID 586 (N): 3.600 0.326 1.711 -0.083 0.199 -0.245 RESID 587 (T): -0.241 0.433 -2.106 0.723 2.049 0.455 RESID 588 (I): -0.583 -0.008 -1.534 -0.337 1.666 -0.019 RESID 589 (E): -2.805 0.010 1.133 -0.081 0.243 0.149 RESID 590 (V): 1.396 -0.358 0.824 0.497 -0.592 -0.032 RESID 591 (N): 2.688 0.019 -0.574 0.373 0.581 0.217 RESID 592 (G): 2.304 ----- -1.553 0.108 ----- 0.633 RESID 593 (K): -1.077 -0.386 -2.287 -1.218 0.952 -0.382 RESID 594 (Y): -1.201 -0.084 -2.009 -1.129 -3.156 -1.374 RESID 595 (F): -0.502 0.240 2.912 -1.827 1.076 -0.600 RESID 596 (X): -9883.210 -9993.490 ----- -9939.820 -9968.210 -9990.750 RESID 597 (S): -2.904 0.667 2.919 -1.616 -0.397 -0.936 RESID 598 (T): -3.107 -0.316 2.583 -0.306 -0.841 0.846 RESID 599 (X): -9882.400 -9994.930 -9823.330 -9938.500 -9968.000 -9991.270 RESID 600 (Y): -1.053 -0.378 0.329 0.382 1.121 -0.517 RESID 601 (X): -9880.690 -9994.490 ----- -9941.880 -9969.430 -9990.250 RESID 602 (E): 2.094 -0.022 -0.159 0.214 -0.348 0.405 RESID 603 (T): -2.140 0.121 0.588 0.522 0.316 0.114 RESID 604 (S): 1.247 0.395 1.323 0.624 1.569 0.034 RESID 605 (Q): 1.733 ----- -0.281 -0.309 -0.744 0.463 DATA CS_STAT_INFO N RMS: 2679.053 ppm Count: 68 Average Difference: 726.756 +/- 2597.766 ppm DATA CS_STAT_INFO HA RMS: 2597.913 ppm Count: 74 Average Difference: 675.359 +/- 2525.717 ppm DATA CS_STAT_INFO C RMS: 2063.184 ppm Count: 68 Average Difference: 433.230 +/- 2032.184 ppm DATA CS_STAT_INFO CA RMS: 2637.666 ppm Count: 71 Average Difference: 699.975 +/- 2561.192 ppm DATA CS_STAT_INFO CB RMS: 2723.190 ppm Count: 67 Average Difference: 744.038 +/- 2639.345 ppm DATA CS_STAT_INFO HN RMS: 2709.146 ppm Count: 68 Average Difference: 734.579 +/- 2627.043 ppm ############################################################################ For conformer 17: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.513 -0.048 RESID 535 (S): C 174.718 174.718 173.636 1.082 RESID 535 (S): CA 58.323 58.323 57.595 0.728 RESID 535 (S): CB 63.845 63.845 64.968 -1.123 RESID 536 (E): N 122.899 122.899 120.694 2.205 RESID 536 (E): HA 4.201 4.201 4.043 0.158 RESID 536 (E): C 176.241 176.241 175.959 0.282 RESID 536 (E): CA 57.077 57.077 56.060 1.017 RESID 536 (E): CB 29.832 29.832 30.011 -0.178 RESID 536 (E): H 8.638 8.638 8.227 0.411 RESID 537 (F): N 120.390 120.390 120.580 -0.190 RESID 537 (F): HA 4.641 4.641 4.356 0.285 RESID 537 (F): C 176.005 176.005 176.386 -0.381 RESID 537 (F): CA 57.804 57.804 58.111 -0.307 RESID 537 (F): CB 39.450 39.450 39.520 -0.070 RESID 537 (F): H 8.266 8.266 7.685 0.581 RESID 538 (S): N 117.148 117.148 115.729 1.419 RESID 538 (S): HA 4.399 4.399 4.262 0.137 RESID 538 (S): C 174.167 174.167 173.757 0.410 RESID 538 (S): CA 58.437 58.437 58.844 -0.408 RESID 538 (S): CB 63.956 63.956 61.845 2.111 RESID 538 (S): H 8.194 8.194 8.792 -0.598 RESID 539 (D): N 122.404 122.404 119.252 3.152 RESID 539 (D): HA 4.586 4.586 4.610 -0.024 RESID 539 (D): C 176.496 176.496 176.507 -0.011 RESID 539 (D): CA 54.471 54.471 54.422 0.049 RESID 539 (D): CB 41.021 41.021 41.559 -0.539 RESID 539 (D): H 8.333 8.333 8.527 -0.194 RESID 540 (R): N 121.337 121.337 121.229 0.108 RESID 540 (R): HA 4.363 4.363 4.492 -0.129 RESID 540 (R): C 176.889 176.889 176.054 0.835 RESID 540 (R): CA 56.406 56.406 55.884 0.522 RESID 540 (R): CB 30.365 30.365 30.112 0.253 RESID 540 (R): H 8.293 8.293 8.276 0.017 RESID 541 (S): N 116.606 116.606 116.083 0.523 RESID 541 (S): HA 4.319 4.319 4.413 -0.094 RESID 541 (S): C 175.060 175.060 173.910 1.150 RESID 541 (S): CA 59.655 59.655 57.630 2.025 RESID 541 (S): CB 63.417 63.417 63.876 -0.459 RESID 541 (S): H 8.369 8.369 8.004 0.365 RESID 542 (N): N 120.759 120.759 120.282 0.477 RESID 542 (N): HA 4.700 4.700 4.807 -0.107 RESID 542 (N): C 175.903 175.903 174.337 1.566 RESID 542 (N): CA 53.788 53.788 53.093 0.695 RESID 542 (N): CB 38.728 38.728 40.757 -2.029 RESID 542 (N): H 8.451 8.451 7.995 0.456 RESID 543 (E): N 120.886 120.886 121.225 -0.339 RESID 543 (E): HA 3.991 3.991 4.429 -0.438 RESID 543 (E): C 177.658 177.658 177.253 0.405 RESID 543 (E): CA 58.789 58.789 56.680 2.109 RESID 543 (E): CB 29.754 29.754 30.216 -0.462 RESID 543 (E): H 8.257 8.257 8.421 -0.164 RESID 544 (L): N 119.978 119.978 121.947 -1.969 RESID 544 (L): HA 4.087 4.087 4.198 -0.111 RESID 544 (L): C 179.340 179.340 178.780 0.560 RESID 544 (L): CA 57.198 57.198 56.956 0.242 RESID 544 (L): CB 41.611 41.611 41.755 -0.144 RESID 544 (L): H 8.104 8.104 8.153 -0.049 RESID 545 (E): N 120.432 120.432 119.550 0.882 RESID 545 (E): HA 4.060 4.060 4.138 -0.078 RESID 545 (E): C 178.371 178.371 178.173 0.198 RESID 545 (E): CA 58.243 58.243 59.026 -0.783 RESID 545 (E): CB 29.565 29.565 29.228 0.337 RESID 545 (E): H 7.995 7.995 8.693 -0.698 RESID 546 (I): N 119.751 119.751 118.527 1.224 RESID 546 (I): HA 3.624 3.624 3.860 -0.236 RESID 546 (I): C 178.857 178.857 178.021 0.836 RESID 546 (I): CA 63.839 63.839 63.914 -0.075 RESID 546 (I): CB 37.654 37.654 37.896 -0.242 RESID 546 (I): H 7.828 7.828 7.328 0.500 RESID 547 (R): N 120.304 120.304 119.907 0.397 RESID 547 (R): HA 4.357 4.357 4.229 0.128 RESID 547 (R): C 176.842 176.842 178.677 -1.835 RESID 547 (R): CA 57.875 57.875 58.940 -1.065 RESID 547 (R): CB 30.460 30.460 30.062 0.398 RESID 547 (R): H 8.313 8.313 7.486 0.827 RESID 548 (G): N 104.777 104.777 105.932 -1.155 RESID 548 (G): C 175.105 175.105 174.717 0.388 RESID 548 (G): CA 45.460 45.460 45.058 0.402 RESID 548 (G): H 7.823 7.823 7.832 -0.009 RESID 549 (K): N 122.134 122.134 121.404 0.730 RESID 549 (K): HA 4.377 4.377 4.544 -0.167 RESID 549 (K): C 175.156 175.156 175.368 -0.212 RESID 549 (K): CA 57.373 57.373 55.992 1.381 RESID 549 (K): CB 32.147 32.147 32.721 -0.575 RESID 549 (K): H 7.257 7.257 7.499 -0.242 RESID 550 (Y): N 117.482 117.482 116.074 1.408 RESID 550 (Y): HA 5.758 5.758 5.708 0.050 RESID 550 (Y): C 174.650 174.650 174.203 0.447 RESID 550 (Y): CA 56.030 56.030 55.991 0.039 RESID 550 (Y): CB 42.227 42.227 42.248 -0.021 RESID 550 (Y): H 8.108 8.108 8.064 0.044 RESID 551 (V): N 117.964 117.964 113.983 3.981 RESID 551 (V): HA 4.459 4.459 4.499 -0.040 RESID 551 (V): C 174.974 174.974 174.630 0.344 RESID 551 (V): CA 60.038 60.038 60.936 -0.898 RESID 551 (V): CB 36.793 36.793 35.911 0.882 RESID 551 (V): H 8.549 8.549 8.860 -0.311 RESID 552 (V): N 126.679 126.679 125.843 0.836 RESID 552 (V): HA 4.159 4.159 4.357 -0.198 RESID 552 (V): C 175.545 175.545 175.037 0.508 RESID 552 (V): CA 63.152 63.152 62.727 0.425 RESID 552 (V): CB 31.958 31.958 32.359 -0.401 RESID 552 (V): H 8.642 8.642 8.508 0.134 RESID 553 (V): N 129.744 129.744 129.175 0.569 RESID 553 (V): HA 2.459 2.459 4.112 -1.653 RESID 553 (V): CA 61.168 61.168 58.252 2.916 RESID 553 (V): CB 31.384 31.384 33.199 -1.815 RESID 553 (V): H 8.341 8.341 8.333 0.008 RESID 554 (P): HA 4.388 4.388 4.630 -0.242 RESID 554 (P): C 178.374 178.374 177.447 0.927 RESID 554 (P): CA 62.576 62.576 62.186 0.390 RESID 554 (P): CB 32.755 32.755 32.642 0.113 RESID 555 (E): N 122.440 122.440 122.422 0.018 RESID 555 (E): HA 4.054 4.054 3.833 0.221 RESID 555 (E): C 176.757 176.757 177.856 -1.099 RESID 555 (E): CA 58.501 58.501 59.427 -0.926 RESID 555 (E): CB 29.413 29.413 28.752 0.661 RESID 555 (E): H 8.904 8.904 8.821 0.083 RESID 556 (T): N 104.703 104.703 111.381 -6.678 RESID 556 (T): HA 4.152 4.152 4.190 -0.038 RESID 556 (T): C 175.161 175.161 175.955 -0.794 RESID 556 (T): CA 61.379 61.379 63.503 -2.124 RESID 556 (T): CB 68.976 68.976 68.561 0.415 RESID 556 (T): H 7.160 7.160 8.085 -0.925 RESID 557 (S): N 116.705 116.705 116.291 0.414 RESID 557 (S): HA 4.529 4.529 4.100 0.429 RESID 557 (S): C 175.325 175.325 175.209 0.116 RESID 557 (S): CA 58.036 58.036 60.245 -2.209 RESID 557 (S): CB 63.214 63.214 63.452 -0.237 RESID 557 (S): H 7.405 7.405 7.486 -0.080 RESID 558 (Q): N 127.356 127.356 118.269 9.087 RESID 558 (Q): HA 4.169 4.169 3.915 0.254 RESID 558 (Q): C 176.491 176.491 176.098 0.393 RESID 558 (Q): CA 57.594 57.594 58.567 -0.973 RESID 558 (Q): CB 28.773 28.773 26.994 1.779 RESID 558 (Q): H 8.915 8.915 7.838 1.077 RESID 559 (D): N 116.840 116.840 118.266 -1.426 RESID 559 (D): HA 4.485 4.485 4.821 -0.336 RESID 559 (D): C 175.554 175.554 175.395 0.159 RESID 559 (D): CA 53.203 53.203 53.292 -0.090 RESID 559 (D): CB 40.526 40.526 41.572 -1.046 RESID 559 (D): H 8.275 8.275 8.031 0.244 RESID 560 (M): N 112.866 112.866 115.423 -2.557 RESID 560 (M): HA 3.899 3.899 3.484 0.415 RESID 560 (M): C 175.044 175.044 174.124 0.920 RESID 560 (M): CA 56.400 56.400 56.003 0.397 RESID 560 (M): CB 30.933 30.933 29.677 1.256 RESID 560 (M): H 7.935 7.935 7.446 0.489 RESID 561 (A): N 122.207 122.207 119.607 2.600 RESID 561 (A): HA 5.911 5.911 5.610 0.301 RESID 561 (A): C 176.577 176.577 175.705 0.872 RESID 561 (A): CA 50.977 50.977 51.671 -0.694 RESID 561 (A): CB 23.287 23.287 22.524 0.763 RESID 561 (A): H 7.910 7.910 7.517 0.393 RESID 562 (F): N 117.027 117.027 120.056 -3.029 RESID 562 (F): HA 4.636 4.636 4.816 -0.180 RESID 562 (F): C 170.988 170.988 173.972 -2.984 RESID 562 (F): CA 56.230 56.230 54.792 1.438 RESID 562 (F): CB 41.046 41.046 43.520 -2.474 RESID 562 (F): H 8.075 8.075 8.115 -0.040 RESID 563 (K): N 120.420 120.420 122.101 -1.681 RESID 563 (K): HA 4.500 4.500 4.751 -0.251 RESID 563 (K): C 176.093 176.093 175.756 0.337 RESID 563 (K): CA 53.802 53.802 55.765 -1.963 RESID 563 (K): CB 33.679 33.679 33.458 0.221 RESID 563 (K): H 8.392 8.392 8.337 0.055 RESID 564 (X): N 132.535 132.535 10007.100 -9874.560 RESID 564 (X): HA 4.639 4.639 9999.340 -9994.700 RESID 564 (X): C 175.820 175.820 9997.470 -9821.650 RESID 564 (X): CA 57.545 57.545 9995.440 -9937.900 RESID 564 (X): CB 30.650 30.650 9998.100 -9967.450 RESID 564 (X): H 8.456 8.456 9999.340 -9990.880 RESID 565 (P): HA 4.380 4.380 4.315 0.065 RESID 565 (P): C 177.300 177.300 177.909 -0.609 RESID 565 (P): CA 64.393 64.393 65.107 -0.714 RESID 565 (P): CB 33.005 33.005 31.999 1.006 RESID 566 (I): N 118.529 118.529 115.935 2.594 RESID 566 (I): HA 4.131 4.131 3.905 0.226 RESID 566 (I): C 176.361 176.361 177.033 -0.672 RESID 566 (I): CA 63.699 63.699 64.071 -0.372 RESID 566 (I): CB 38.797 38.797 38.291 0.506 RESID 566 (I): H 8.528 8.528 8.024 0.504 RESID 567 (X): N 116.646 116.646 9993.600 -9876.950 RESID 567 (X): HA 4.932 4.932 9999.280 -9994.350 RESID 567 (X): C 176.175 176.175 9998.970 -9822.790 RESID 567 (X): CA 58.801 58.801 9997.720 -9938.920 RESID 567 (X): CB 31.243 31.243 10000.200 -9968.960 RESID 567 (X): H 7.770 7.770 9998.600 -9990.830 RESID 568 (K): N 116.867 116.867 119.233 -2.366 RESID 568 (K): HA 4.015 4.015 4.030 -0.015 RESID 568 (K): C 175.290 175.290 175.511 -0.221 RESID 568 (K): CA 57.874 57.874 57.726 0.148 RESID 568 (K): CB 28.635 28.635 29.657 -1.022 RESID 568 (K): H 8.038 8.038 8.119 -0.081 RESID 569 (E): N 120.683 120.683 117.889 2.794 RESID 569 (E): HA 4.472 4.472 4.740 -0.268 RESID 569 (E): C 175.851 175.851 175.862 -0.011 RESID 569 (E): CA 56.201 56.201 54.602 1.599 RESID 569 (E): CB 31.343 31.343 32.401 -1.058 RESID 569 (E): H 8.380 8.380 7.824 0.556 RESID 570 (T): N 118.082 118.082 116.434 1.648 RESID 570 (T): HA 4.378 4.378 5.016 -0.638 RESID 570 (T): C 174.070 174.070 174.781 -0.711 RESID 570 (T): CA 63.174 63.174 61.749 1.425 RESID 570 (T): CB 69.853 69.853 69.752 0.101 RESID 570 (T): H 8.565 8.565 8.536 0.029 RESID 571 (V): N 132.533 132.533 128.622 3.911 RESID 571 (V): HA 3.871 3.871 4.439 -0.568 RESID 571 (V): C 174.198 174.198 174.410 -0.212 RESID 571 (V): CA 62.070 62.070 61.279 0.791 RESID 571 (V): CB 31.930 31.930 33.846 -1.916 RESID 571 (V): H 8.740 8.740 8.810 -0.070 RESID 572 (T): N 116.229 116.229 118.678 -2.449 RESID 572 (T): HA 5.243 5.243 5.277 -0.034 RESID 572 (T): C 175.803 175.803 174.509 1.294 RESID 572 (T): CA 60.095 60.095 59.943 0.152 RESID 572 (T): CB 70.889 70.889 72.362 -1.473 RESID 572 (T): H 8.089 8.089 8.215 -0.126 RESID 573 (G): N 110.544 110.544 111.382 -0.838 RESID 573 (G): C 172.769 172.769 174.396 -1.627 RESID 573 (G): CA 46.434 46.434 44.898 1.536 RESID 573 (G): H 8.871 8.871 8.341 0.530 RESID 574 (V): N 120.833 120.833 118.931 1.902 RESID 574 (V): HA 4.827 4.827 4.844 -0.017 RESID 574 (V): C 173.472 173.472 174.045 -0.573 RESID 574 (V): CA 60.001 60.001 59.880 0.121 RESID 574 (V): CB 35.639 35.639 35.404 0.235 RESID 574 (V): H 9.473 9.473 8.858 0.615 RESID 575 (Y): N 126.796 126.796 124.589 2.207 RESID 575 (Y): HA 3.561 3.561 4.336 -0.775 RESID 575 (Y): C 174.622 174.622 175.086 -0.464 RESID 575 (Y): CA 58.232 58.232 58.051 0.181 RESID 575 (Y): CB 37.264 37.264 38.961 -1.697 RESID 575 (Y): H 8.410 8.410 8.634 -0.224 RESID 576 (D): N 130.548 130.548 126.958 3.590 RESID 576 (D): HA 4.430 4.430 4.458 -0.028 RESID 576 (D): C 174.399 174.399 175.412 -1.013 RESID 576 (D): CA 52.509 52.509 52.428 0.081 RESID 576 (D): CB 42.012 42.012 42.483 -0.471 RESID 576 (D): H 8.228 8.228 8.272 -0.044 RESID 577 (E): N 125.178 125.178 124.425 0.753 RESID 577 (E): HA 3.579 3.579 4.183 -0.604 RESID 577 (E): C 178.103 178.103 177.187 0.916 RESID 577 (E): CA 58.707 58.707 57.155 1.552 RESID 577 (E): CB 29.510 29.510 28.987 0.523 RESID 577 (E): H 8.480 8.480 8.594 -0.114 RESID 578 (E): N 117.933 117.933 120.469 -2.536 RESID 578 (E): HA 3.969 3.969 4.267 -0.298 RESID 578 (E): C 177.632 177.632 177.945 -0.313 RESID 578 (E): CA 59.039 59.039 58.003 1.036 RESID 578 (E): CB 29.386 29.386 29.912 -0.526 RESID 578 (E): H 8.126 8.126 8.232 -0.106 RESID 579 (S): N 111.483 111.483 113.685 -2.202 RESID 579 (S): HA 4.343 4.343 4.547 -0.204 RESID 579 (S): C 176.070 176.070 174.412 1.658 RESID 579 (S): CA 58.557 58.557 58.444 0.113 RESID 579 (S): CB 64.809 64.809 64.299 0.510 RESID 579 (S): H 7.510 7.510 8.491 -0.981 RESID 580 (G): N 113.307 113.307 107.772 5.535 RESID 580 (G): C 173.600 173.600 173.417 0.183 RESID 580 (G): CA 46.106 46.106 45.172 0.934 RESID 580 (G): H 8.196 8.196 7.906 0.290 RESID 581 (E): N 116.623 116.623 118.125 -1.502 RESID 581 (E): HA 4.705 4.705 4.793 -0.088 RESID 581 (E): C 174.750 174.750 174.432 0.318 RESID 581 (E): CA 53.869 53.869 53.605 0.264 RESID 581 (E): CB 32.610 32.610 33.149 -0.539 RESID 581 (E): H 6.994 6.994 7.840 -0.846 RESID 582 (W): N 122.364 122.364 118.880 3.484 RESID 582 (W): HA 4.801 4.801 4.928 -0.127 RESID 582 (W): C 176.750 176.750 176.459 0.291 RESID 582 (W): CA 57.033 57.033 57.690 -0.657 RESID 582 (W): CB 28.857 28.857 30.938 -2.081 RESID 582 (W): H 8.841 8.841 8.716 0.125 RESID 583 (V): N 115.147 115.147 119.581 -4.434 RESID 583 (V): HA 5.116 5.116 4.975 0.141 RESID 583 (V): C 175.063 175.063 174.162 0.901 RESID 583 (V): CA 59.398 59.398 60.952 -1.554 RESID 583 (V): CB 36.769 36.769 37.089 -0.320 RESID 583 (V): H 9.440 9.440 9.459 -0.019 RESID 584 (W): N 123.710 123.710 125.745 -2.035 RESID 584 (W): HA 5.250 5.250 5.065 0.185 RESID 584 (W): C 176.436 176.436 174.955 1.481 RESID 584 (W): CA 54.401 54.401 55.015 -0.614 RESID 584 (W): CB 28.443 28.443 30.688 -2.245 RESID 584 (W): H 9.295 9.295 9.347 -0.052 RESID 585 (K): N 122.031 122.031 122.109 -0.078 RESID 585 (K): HA 4.563 4.563 4.927 -0.364 RESID 585 (K): C 178.886 178.886 176.218 2.668 RESID 585 (K): CA 56.313 56.313 54.161 2.152 RESID 585 (K): CB 33.433 33.433 34.567 -1.134 RESID 585 (K): H 8.689 8.689 8.402 0.287 RESID 586 (N): N 123.634 123.634 119.965 3.669 RESID 586 (N): HA 4.903 4.903 4.488 0.415 RESID 586 (N): C 176.043 176.043 173.988 2.055 RESID 586 (N): CA 54.702 54.702 54.185 0.517 RESID 586 (N): CB 37.052 37.052 38.271 -1.219 RESID 586 (N): H 8.830 8.830 8.924 -0.094 RESID 587 (T): N 114.536 114.536 114.850 -0.314 RESID 587 (T): HA 5.482 5.482 5.252 0.230 RESID 587 (T): C 171.882 171.882 173.400 -1.518 RESID 587 (T): CA 63.252 63.252 62.095 1.157 RESID 587 (T): CB 73.106 73.106 72.337 0.769 RESID 587 (T): H 8.179 8.179 7.934 0.245 RESID 588 (I): N 120.751 120.751 121.473 -0.722 RESID 588 (I): HA 4.431 4.431 4.520 -0.089 RESID 588 (I): C 171.550 171.550 172.884 -1.334 RESID 588 (I): CA 58.960 58.960 59.711 -0.751 RESID 588 (I): CB 43.352 43.352 41.886 1.466 RESID 588 (I): H 8.984 8.984 9.076 -0.092 RESID 589 (E): N 125.535 125.535 128.251 -2.716 RESID 589 (E): HA 4.811 4.811 4.634 0.177 RESID 589 (E): C 175.587 175.587 174.482 1.105 RESID 589 (E): CA 54.161 54.161 54.342 -0.181 RESID 589 (E): CB 31.623 31.623 31.694 -0.071 RESID 589 (E): H 8.337 8.337 8.233 0.104 RESID 590 (V): N 126.684 126.684 126.215 0.469 RESID 590 (V): HA 3.987 3.987 4.329 -0.342 RESID 590 (V): C 176.078 176.078 175.753 0.325 RESID 590 (V): CA 61.574 61.574 60.921 0.653 RESID 590 (V): CB 33.828 33.828 33.637 0.191 RESID 590 (V): H 9.013 9.013 9.070 -0.057 RESID 591 (N): N 127.075 127.075 126.194 0.881 RESID 591 (N): HA 4.303 4.303 4.343 -0.040 RESID 591 (N): C 175.223 175.223 175.646 -0.423 RESID 591 (N): CA 54.048 54.048 55.363 -1.315 RESID 591 (N): CB 37.769 37.769 38.286 -0.517 RESID 591 (N): H 9.347 9.347 9.266 0.081 RESID 592 (G): N 104.628 104.628 106.329 -1.701 RESID 592 (G): C 172.842 172.842 173.196 -0.354 RESID 592 (G): CA 45.281 45.281 44.901 0.380 RESID 592 (G): H 8.990 8.990 8.249 0.741 RESID 593 (K): N 120.387 120.387 121.934 -1.547 RESID 593 (K): HA 4.187 4.187 4.718 -0.530 RESID 593 (K): C 173.344 173.344 175.192 -1.848 RESID 593 (K): CA 54.139 54.139 55.331 -1.192 RESID 593 (K): CB 34.946 34.946 34.760 0.186 RESID 593 (K): H 7.485 7.485 7.997 -0.512 RESID 594 (Y): N 119.730 119.730 119.785 -0.055 RESID 594 (Y): HA 4.831 4.831 4.984 -0.153 RESID 594 (Y): C 173.851 173.851 175.624 -1.773 RESID 594 (Y): CA 56.928 56.928 57.616 -0.688 RESID 594 (Y): CB 37.574 37.574 41.329 -3.755 RESID 594 (Y): H 7.092 7.092 8.396 -1.304 RESID 595 (F): N 116.435 116.435 116.671 -0.236 RESID 595 (F): HA 5.038 5.038 4.722 0.316 RESID 595 (F): C 177.013 177.013 174.094 2.919 RESID 595 (F): CA 55.528 55.528 57.178 -1.650 RESID 595 (F): CB 45.398 45.398 44.189 1.209 RESID 595 (F): H 8.459 8.459 9.074 -0.615 RESID 596 (X): N 118.187 118.187 10000.500 -9882.310 RESID 596 (X): HA 6.064 6.064 9999.650 -9993.590 RESID 596 (X): CA 58.668 58.668 9998.450 -9939.780 RESID 596 (X): CB 32.486 32.486 10000.900 -9968.410 RESID 596 (X): H 9.113 9.113 9999.780 -9990.670 RESID 597 (S): N 118.403 118.403 121.303 -2.900 RESID 597 (S): HA 4.798 4.798 4.297 0.501 RESID 597 (S): C 179.336 179.336 176.584 2.752 RESID 597 (S): CA 60.633 60.633 62.148 -1.515 RESID 597 (S): CB 62.965 62.965 63.476 -0.511 RESID 597 (S): H 8.110 8.110 8.862 -0.752 RESID 598 (T): N 111.927 111.927 116.069 -4.142 RESID 598 (T): HA 3.991 3.991 4.136 -0.145 RESID 598 (T): C 178.244 178.244 175.789 2.455 RESID 598 (T): CA 64.766 64.766 65.017 -0.251 RESID 598 (T): CB 67.467 67.467 68.343 -0.876 RESID 598 (T): H 9.120 9.120 8.617 0.503 RESID 599 (X): N 117.596 117.596 9999.820 -9882.220 RESID 599 (X): HA 4.055 4.055 9999.120 -9995.070 RESID 599 (X): C 177.266 177.266 10001.100 -9823.830 RESID 599 (X): CA 63.602 63.602 10002.200 -9938.600 RESID 599 (X): CB 30.014 30.014 9998.240 -9968.230 RESID 599 (X): H 6.935 6.935 9998.650 -9991.720 RESID 600 (Y): N 119.532 119.532 120.944 -1.412 RESID 600 (Y): HA 3.597 3.597 4.004 -0.407 RESID 600 (Y): C 177.533 177.533 176.908 0.625 RESID 600 (Y): CA 62.134 62.134 61.298 0.835 RESID 600 (Y): CB 39.421 39.421 38.142 1.279 RESID 600 (Y): H 8.396 8.396 8.948 -0.552 RESID 601 (X): N 117.457 117.457 9998.580 -9881.120 RESID 601 (X): HA 4.126 4.126 9998.580 -9994.450 RESID 601 (X): CA 60.119 60.119 10003.000 -9942.880 RESID 601 (X): CB 29.903 29.903 9999.100 -9969.200 RESID 601 (X): H 8.417 8.417 9998.680 -9990.260 RESID 602 (E): N 118.228 118.228 116.438 1.790 RESID 602 (E): HA 4.081 4.081 4.159 -0.078 RESID 602 (E): C 177.912 177.912 177.775 0.137 RESID 602 (E): CA 58.160 58.160 58.240 -0.080 RESID 602 (E): CB 29.733 29.733 29.540 0.193 RESID 602 (E): H 8.094 8.094 7.802 0.292 RESID 603 (T): N 111.252 111.252 113.497 -2.245 RESID 603 (T): HA 4.265 4.265 4.109 0.156 RESID 603 (T): C 175.279 175.279 174.571 0.708 RESID 603 (T): CA 63.116 63.116 62.695 0.421 RESID 603 (T): CB 69.801 69.801 68.703 1.098 RESID 603 (T): H 7.578 7.578 7.123 0.455 RESID 604 (S): N 117.291 117.291 118.004 -0.713 RESID 604 (S): HA 4.221 4.221 3.485 0.736 RESID 604 (S): C 174.838 174.838 173.973 0.865 RESID 604 (S): CA 59.105 59.105 58.343 0.762 RESID 604 (S): CB 63.387 63.387 63.363 0.024 RESID 604 (S): H 7.849 7.849 7.561 0.288 RESID 605 (Q): N 120.747 120.747 128.790 -8.043 RESID 605 (Q): C 175.801 175.801 176.031 -0.230 RESID 605 (Q): CA 56.080 56.080 56.958 -0.878 RESID 605 (Q): CB 28.926 28.926 29.123 -0.197 RESID 605 (Q): H 7.971 7.971 8.455 -0.484 N HA C CA CB H RESID 536 (E): 2.205 0.158 0.282 1.017 -0.178 0.411 RESID 537 (F): -0.190 0.285 -0.381 -0.307 -0.070 0.581 RESID 538 (S): 1.419 0.137 0.410 -0.408 2.111 -0.598 RESID 539 (D): 3.152 -0.024 -0.011 0.049 -0.539 -0.194 RESID 540 (R): 0.108 -0.129 0.835 0.522 0.253 0.017 RESID 541 (S): 0.523 -0.094 1.150 2.025 -0.459 0.365 RESID 542 (N): 0.477 -0.107 1.566 0.695 -2.029 0.456 RESID 543 (E): -0.339 -0.438 0.405 2.109 -0.462 -0.164 RESID 544 (L): -1.969 -0.111 0.560 0.242 -0.144 -0.049 RESID 545 (E): 0.882 -0.078 0.198 -0.783 0.337 -0.698 RESID 546 (I): 1.224 -0.236 0.836 -0.075 -0.242 0.500 RESID 547 (R): 0.397 0.128 -1.835 -1.065 0.398 0.827 RESID 548 (G): -1.155 ----- 0.388 0.402 ----- -0.009 RESID 549 (K): 0.730 -0.167 -0.212 1.381 -0.575 -0.242 RESID 550 (Y): 1.408 0.050 0.447 0.039 -0.021 0.044 RESID 551 (V): 3.981 -0.040 0.344 -0.898 0.882 -0.311 RESID 552 (V): 0.836 -0.198 0.508 0.425 -0.401 0.134 RESID 553 (V): 0.569 -1.653 ----- 2.916 -1.815 0.008 RESID 554 (P): ----- -0.242 0.927 0.390 0.113 ----- RESID 555 (E): 0.018 0.221 -1.099 -0.926 0.661 0.083 RESID 556 (T): -6.678 -0.038 -0.794 -2.124 0.415 -0.925 RESID 557 (S): 0.414 0.429 0.116 -2.209 -0.237 -0.080 RESID 558 (Q): 9.087 0.254 0.393 -0.973 1.779 1.077 RESID 559 (D): -1.426 -0.336 0.159 -0.090 -1.046 0.244 RESID 560 (M): -2.557 0.415 0.920 0.397 1.256 0.489 RESID 561 (A): 2.600 0.301 0.872 -0.694 0.763 0.393 RESID 562 (F): -3.029 -0.180 -2.984 1.438 -2.474 -0.040 RESID 563 (K): -1.681 -0.251 0.337 -1.963 0.221 0.055 RESID 564 (X): -9874.560 -9994.700 -9821.650 -9937.900 -9967.450 -9990.880 RESID 565 (P): ----- 0.065 -0.609 -0.714 1.006 ----- RESID 566 (I): 2.594 0.226 -0.672 -0.372 0.506 0.504 RESID 567 (X): -9876.950 -9994.350 -9822.790 -9938.920 -9968.960 -9990.830 RESID 568 (K): -2.366 -0.015 -0.221 0.148 -1.022 -0.081 RESID 569 (E): 2.794 -0.268 -0.011 1.599 -1.058 0.556 RESID 570 (T): 1.648 -0.638 -0.711 1.425 0.101 0.029 RESID 571 (V): 3.911 -0.568 -0.212 0.791 -1.916 -0.070 RESID 572 (T): -2.449 -0.034 1.294 0.152 -1.473 -0.126 RESID 573 (G): -0.838 ----- -1.627 1.536 ----- 0.530 RESID 574 (V): 1.902 -0.017 -0.573 0.121 0.235 0.615 RESID 575 (Y): 2.207 -0.775 -0.464 0.181 -1.697 -0.224 RESID 576 (D): 3.590 -0.028 -1.013 0.081 -0.471 -0.044 RESID 577 (E): 0.753 -0.604 0.916 1.552 0.523 -0.114 RESID 578 (E): -2.536 -0.298 -0.313 1.036 -0.526 -0.106 RESID 579 (S): -2.202 -0.204 1.658 0.113 0.510 -0.981 RESID 580 (G): 5.535 ----- 0.183 0.934 ----- 0.290 RESID 581 (E): -1.502 -0.088 0.318 0.264 -0.539 -0.846 RESID 582 (W): 3.484 -0.127 0.291 -0.657 -2.081 0.125 RESID 583 (V): -4.434 0.141 0.901 -1.554 -0.320 -0.019 RESID 584 (W): -2.035 0.185 1.481 -0.614 -2.245 -0.052 RESID 585 (K): -0.078 -0.364 2.668 2.152 -1.134 0.287 RESID 586 (N): 3.669 0.415 2.055 0.517 -1.219 -0.094 RESID 587 (T): -0.314 0.230 -1.518 1.157 0.769 0.245 RESID 588 (I): -0.722 -0.089 -1.334 -0.751 1.466 -0.092 RESID 589 (E): -2.716 0.177 1.105 -0.181 -0.071 0.104 RESID 590 (V): 0.469 -0.342 0.325 0.653 0.191 -0.057 RESID 591 (N): 0.881 -0.040 -0.423 -1.315 -0.517 0.081 RESID 592 (G): -1.701 ----- -0.354 0.380 ----- 0.741 RESID 593 (K): -1.547 -0.530 -1.848 -1.192 0.186 -0.512 RESID 594 (Y): -0.055 -0.153 -1.773 -0.688 -3.755 -1.304 RESID 595 (F): -0.236 0.316 2.919 -1.650 1.209 -0.615 RESID 596 (X): -9882.310 -9993.590 ----- -9939.780 -9968.410 -9990.670 RESID 597 (S): -2.900 0.501 2.752 -1.515 -0.511 -0.752 RESID 598 (T): -4.142 -0.145 2.455 -0.251 -0.876 0.503 RESID 599 (X): -9882.220 -9995.070 -9823.830 -9938.600 -9968.230 -9991.720 RESID 600 (Y): -1.412 -0.407 0.625 0.835 1.279 -0.552 RESID 601 (X): -9881.120 -9994.450 ----- -9942.880 -9969.200 -9990.260 RESID 602 (E): 1.790 -0.078 0.137 -0.080 0.193 0.292 RESID 603 (T): -2.245 0.156 0.708 0.421 1.098 0.455 RESID 604 (S): -0.713 0.736 0.865 0.762 0.024 0.288 RESID 605 (Q): -8.043 ----- -0.230 -0.878 -0.197 -0.484 DATA CS_STAT_INFO N RMS: 2678.940 ppm Count: 68 Average Difference: 726.414 +/- 2597.745 ppm DATA CS_STAT_INFO HA RMS: 2597.929 ppm Count: 74 Average Difference: 675.378 +/- 2525.729 ppm DATA CS_STAT_INFO C RMS: 2063.192 ppm Count: 68 Average Difference: 433.134 +/- 2032.214 ppm DATA CS_STAT_INFO CA RMS: 2637.700 ppm Count: 71 Average Difference: 699.879 +/- 2561.255 ppm DATA CS_STAT_INFO CB RMS: 2723.173 ppm Count: 67 Average Difference: 744.137 +/- 2639.299 ppm DATA CS_STAT_INFO HN RMS: 2709.156 ppm Count: 68 Average Difference: 734.610 +/- 2627.045 ppm ############################################################################ For conformer 18: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 5.101 -0.636 RESID 535 (S): C 174.718 174.718 173.039 1.679 RESID 535 (S): CA 58.323 58.323 57.451 0.872 RESID 535 (S): CB 63.845 63.845 66.115 -2.270 RESID 536 (E): N 122.899 122.899 120.602 2.297 RESID 536 (E): HA 4.201 4.201 4.489 -0.288 RESID 536 (E): C 176.241 176.241 174.779 1.462 RESID 536 (E): CA 57.077 57.077 55.327 1.750 RESID 536 (E): CB 29.832 29.832 30.792 -0.960 RESID 536 (E): H 8.638 8.638 8.544 0.094 RESID 537 (F): N 120.390 120.390 122.767 -2.377 RESID 537 (F): HA 4.641 4.641 4.844 -0.203 RESID 537 (F): C 176.005 176.005 175.850 0.155 RESID 537 (F): CA 57.804 57.804 58.633 -0.829 RESID 537 (F): CB 39.450 39.450 39.941 -0.491 RESID 537 (F): H 8.266 8.266 8.273 -0.007 RESID 538 (S): N 117.148 117.148 116.263 0.885 RESID 538 (S): HA 4.399 4.399 4.591 -0.192 RESID 538 (S): C 174.167 174.167 172.946 1.221 RESID 538 (S): CA 58.437 58.437 57.620 0.817 RESID 538 (S): CB 63.956 63.956 64.400 -0.444 RESID 538 (S): H 8.194 8.194 8.314 -0.120 RESID 539 (D): N 122.404 122.404 124.646 -2.242 RESID 539 (D): HA 4.586 4.586 4.962 -0.376 RESID 539 (D): C 176.496 176.496 175.980 0.516 RESID 539 (D): CA 54.471 54.471 54.359 0.112 RESID 539 (D): CB 41.021 41.021 41.487 -0.466 RESID 539 (D): H 8.333 8.333 8.538 -0.205 RESID 540 (R): N 121.337 121.337 122.059 -0.722 RESID 540 (R): HA 4.363 4.363 4.569 -0.206 RESID 540 (R): C 176.889 176.889 175.369 1.520 RESID 540 (R): CA 56.406 56.406 55.153 1.254 RESID 540 (R): CB 30.365 30.365 32.526 -2.161 RESID 540 (R): H 8.293 8.293 8.327 -0.034 RESID 541 (S): N 116.606 116.606 116.498 0.108 RESID 541 (S): HA 4.319 4.319 4.512 -0.193 RESID 541 (S): C 175.060 175.060 175.897 -0.837 RESID 541 (S): CA 59.655 59.655 58.249 1.406 RESID 541 (S): CB 63.417 63.417 63.978 -0.561 RESID 541 (S): H 8.369 8.369 8.480 -0.111 RESID 542 (N): N 120.759 120.759 126.108 -5.349 RESID 542 (N): HA 4.700 4.700 4.572 0.128 RESID 542 (N): C 175.903 175.903 176.763 -0.860 RESID 542 (N): CA 53.788 53.788 54.268 -0.480 RESID 542 (N): CB 38.728 38.728 38.610 0.118 RESID 542 (N): H 8.451 8.451 8.907 -0.456 RESID 543 (E): N 120.886 120.886 121.920 -1.034 RESID 543 (E): HA 3.991 3.991 4.061 -0.070 RESID 543 (E): C 177.658 177.658 178.045 -0.387 RESID 543 (E): CA 58.789 58.789 59.137 -0.348 RESID 543 (E): CB 29.754 29.754 29.645 0.109 RESID 543 (E): H 8.257 8.257 7.822 0.435 RESID 544 (L): N 119.978 119.978 117.756 2.222 RESID 544 (L): HA 4.087 4.087 4.093 -0.006 RESID 544 (L): C 179.340 179.340 178.804 0.536 RESID 544 (L): CA 57.198 57.198 57.005 0.193 RESID 544 (L): CB 41.611 41.611 41.847 -0.236 RESID 544 (L): H 8.104 8.104 7.594 0.510 RESID 545 (E): N 120.432 120.432 118.807 1.625 RESID 545 (E): HA 4.060 4.060 4.218 -0.158 RESID 545 (E): C 178.371 178.371 179.376 -1.005 RESID 545 (E): CA 58.243 58.243 58.365 -0.122 RESID 545 (E): CB 29.565 29.565 29.761 -0.196 RESID 545 (E): H 7.995 7.995 7.595 0.400 RESID 546 (I): N 119.751 119.751 120.323 -0.572 RESID 546 (I): HA 3.624 3.624 3.755 -0.131 RESID 546 (I): C 178.857 178.857 178.270 0.587 RESID 546 (I): CA 63.839 63.839 63.935 -0.096 RESID 546 (I): CB 37.654 37.654 36.765 0.889 RESID 546 (I): H 7.828 7.828 7.906 -0.078 RESID 547 (R): N 120.304 120.304 118.101 2.203 RESID 547 (R): HA 4.357 4.357 4.402 -0.045 RESID 547 (R): C 176.842 176.842 177.713 -0.871 RESID 547 (R): CA 57.875 57.875 58.170 -0.296 RESID 547 (R): CB 30.460 30.460 29.889 0.571 RESID 547 (R): H 8.313 8.313 7.645 0.668 RESID 548 (G): N 104.777 104.777 105.318 -0.541 RESID 548 (G): C 175.105 175.105 175.096 0.009 RESID 548 (G): CA 45.460 45.460 45.021 0.439 RESID 548 (G): H 7.823 7.823 7.623 0.200 RESID 549 (K): N 122.134 122.134 121.974 0.160 RESID 549 (K): HA 4.377 4.377 4.488 -0.111 RESID 549 (K): C 175.156 175.156 175.422 -0.266 RESID 549 (K): CA 57.373 57.373 56.484 0.889 RESID 549 (K): CB 32.147 32.147 32.863 -0.716 RESID 549 (K): H 7.257 7.257 7.574 -0.317 RESID 550 (Y): N 117.482 117.482 117.540 -0.058 RESID 550 (Y): HA 5.758 5.758 5.759 -0.001 RESID 550 (Y): C 174.650 174.650 174.183 0.467 RESID 550 (Y): CA 56.030 56.030 55.785 0.244 RESID 550 (Y): CB 42.227 42.227 42.194 0.033 RESID 550 (Y): H 8.108 8.108 8.018 0.090 RESID 551 (V): N 117.964 117.964 114.381 3.583 RESID 551 (V): HA 4.459 4.459 4.456 0.003 RESID 551 (V): C 174.974 174.974 174.203 0.771 RESID 551 (V): CA 60.038 60.038 60.822 -0.784 RESID 551 (V): CB 36.793 36.793 35.537 1.256 RESID 551 (V): H 8.549 8.549 8.612 -0.063 RESID 552 (V): N 126.679 126.679 124.265 2.414 RESID 552 (V): HA 4.159 4.159 4.539 -0.380 RESID 552 (V): C 175.545 175.545 174.546 0.999 RESID 552 (V): CA 63.152 63.152 62.436 0.716 RESID 552 (V): CB 31.958 31.958 32.670 -0.712 RESID 552 (V): H 8.642 8.642 8.587 0.055 RESID 553 (V): N 129.744 129.744 126.762 2.982 RESID 553 (V): HA 2.459 2.459 4.308 -1.849 RESID 553 (V): CA 61.168 61.168 57.908 3.260 RESID 553 (V): CB 31.384 31.384 34.115 -2.731 RESID 553 (V): H 8.341 8.341 8.551 -0.210 RESID 554 (P): HA 4.388 4.388 4.584 -0.196 RESID 554 (P): C 178.374 178.374 176.702 1.672 RESID 554 (P): CA 62.576 62.576 62.466 0.110 RESID 554 (P): CB 32.755 32.755 32.577 0.178 RESID 555 (E): N 122.440 122.440 122.177 0.263 RESID 555 (E): HA 4.054 4.054 3.674 0.380 RESID 555 (E): C 176.757 176.757 177.624 -0.867 RESID 555 (E): CA 58.501 58.501 58.595 -0.094 RESID 555 (E): CB 29.413 29.413 28.403 1.010 RESID 555 (E): H 8.904 8.904 8.776 0.128 RESID 556 (T): N 104.703 104.703 113.596 -8.893 RESID 556 (T): HA 4.152 4.152 4.025 0.127 RESID 556 (T): C 175.161 175.161 175.230 -0.069 RESID 556 (T): CA 61.379 61.379 64.660 -3.281 RESID 556 (T): CB 68.976 68.976 68.533 0.443 RESID 556 (T): H 7.160 7.160 7.943 -0.783 RESID 557 (S): N 116.705 116.705 117.284 -0.579 RESID 557 (S): HA 4.529 4.529 4.317 0.212 RESID 557 (S): C 175.325 175.325 175.461 -0.136 RESID 557 (S): CA 58.036 58.036 57.718 0.318 RESID 557 (S): CB 63.214 63.214 62.340 0.874 RESID 557 (S): H 7.405 7.405 7.517 -0.112 RESID 558 (Q): N 127.356 127.356 127.144 0.212 RESID 558 (Q): HA 4.169 4.169 4.000 0.169 RESID 558 (Q): C 176.491 176.491 176.664 -0.173 RESID 558 (Q): CA 57.594 57.594 58.269 -0.675 RESID 558 (Q): CB 28.773 28.773 28.813 -0.040 RESID 558 (Q): H 8.915 8.915 8.478 0.437 RESID 559 (D): N 116.840 116.840 116.680 0.160 RESID 559 (D): HA 4.485 4.485 4.773 -0.288 RESID 559 (D): C 175.554 175.554 175.562 -0.008 RESID 559 (D): CA 53.203 53.203 53.653 -0.450 RESID 559 (D): CB 40.526 40.526 41.238 -0.712 RESID 559 (D): H 8.275 8.275 8.472 -0.197 RESID 560 (M): N 112.866 112.866 116.057 -3.191 RESID 560 (M): HA 3.899 3.899 3.687 0.212 RESID 560 (M): C 175.044 175.044 174.278 0.766 RESID 560 (M): CA 56.400 56.400 56.071 0.329 RESID 560 (M): CB 30.933 30.933 29.914 1.019 RESID 560 (M): H 7.935 7.935 7.579 0.356 RESID 561 (A): N 122.207 122.207 120.162 2.045 RESID 561 (A): HA 5.911 5.911 5.811 0.100 RESID 561 (A): C 176.577 176.577 175.928 0.649 RESID 561 (A): CA 50.977 50.977 51.257 -0.280 RESID 561 (A): CB 23.287 23.287 22.362 0.925 RESID 561 (A): H 7.910 7.910 7.647 0.263 RESID 562 (F): N 117.027 117.027 122.836 -5.809 RESID 562 (F): HA 4.636 4.636 4.657 -0.020 RESID 562 (F): C 170.988 170.988 173.429 -2.441 RESID 562 (F): CA 56.230 56.230 57.282 -1.052 RESID 562 (F): CB 41.046 41.046 43.672 -2.626 RESID 562 (F): H 8.075 8.075 8.506 -0.431 RESID 563 (K): N 120.420 120.420 128.566 -8.146 RESID 563 (K): HA 4.500 4.500 4.291 0.209 RESID 563 (K): C 176.093 176.093 175.714 0.379 RESID 563 (K): CA 53.802 53.802 55.282 -1.480 RESID 563 (K): CB 33.679 33.679 31.874 1.805 RESID 563 (K): H 8.392 8.392 7.585 0.807 RESID 564 (X): N 132.535 132.535 10008.500 -9875.960 RESID 564 (X): HA 4.639 4.639 9998.920 -9994.280 RESID 564 (X): C 175.820 175.820 9998.250 -9822.430 RESID 564 (X): CA 57.545 57.545 9997.040 -9939.500 RESID 564 (X): CB 30.650 30.650 9997.710 -9967.060 RESID 564 (X): H 8.456 8.456 9999.290 -9990.830 RESID 565 (P): HA 4.380 4.380 4.306 0.074 RESID 565 (P): C 177.300 177.300 176.918 0.382 RESID 565 (P): CA 64.393 64.393 64.708 -0.315 RESID 565 (P): CB 33.005 33.005 31.849 1.156 RESID 566 (I): N 118.529 118.529 118.105 0.424 RESID 566 (I): HA 4.131 4.131 3.988 0.143 RESID 566 (I): C 176.361 176.361 177.494 -1.133 RESID 566 (I): CA 63.699 63.699 63.745 -0.046 RESID 566 (I): CB 38.797 38.797 38.436 0.361 RESID 566 (I): H 8.528 8.528 8.195 0.333 RESID 567 (X): N 116.646 116.646 9994.320 -9877.670 RESID 567 (X): HA 4.932 4.932 9999.410 -9994.480 RESID 567 (X): C 176.175 176.175 9999.100 -9822.920 RESID 567 (X): CA 58.801 58.801 9997.130 -9938.330 RESID 567 (X): CB 31.243 31.243 10000.600 -9969.360 RESID 567 (X): H 7.770 7.770 9998.640 -9990.870 RESID 568 (K): N 116.867 116.867 119.728 -2.861 RESID 568 (K): HA 4.015 4.015 4.027 -0.012 RESID 568 (K): C 175.290 175.290 175.145 0.145 RESID 568 (K): CA 57.874 57.874 57.541 0.333 RESID 568 (K): CB 28.635 28.635 29.881 -1.246 RESID 568 (K): H 8.038 8.038 8.249 -0.211 RESID 569 (E): N 120.683 120.683 117.590 3.093 RESID 569 (E): HA 4.472 4.472 4.662 -0.190 RESID 569 (E): C 175.851 175.851 175.900 -0.049 RESID 569 (E): CA 56.201 56.201 54.504 1.697 RESID 569 (E): CB 31.343 31.343 33.220 -1.877 RESID 569 (E): H 8.380 8.380 7.685 0.695 RESID 570 (T): N 118.082 118.082 119.838 -1.756 RESID 570 (T): HA 4.378 4.378 4.649 -0.271 RESID 570 (T): C 174.070 174.070 174.309 -0.239 RESID 570 (T): CA 63.174 63.174 62.939 0.235 RESID 570 (T): CB 69.853 69.853 69.470 0.383 RESID 570 (T): H 8.565 8.565 8.613 -0.048 RESID 571 (V): N 132.533 132.533 129.695 2.838 RESID 571 (V): HA 3.871 3.871 4.501 -0.630 RESID 571 (V): C 174.198 174.198 174.655 -0.457 RESID 571 (V): CA 62.070 62.070 60.635 1.435 RESID 571 (V): CB 31.930 31.930 33.448 -1.518 RESID 571 (V): H 8.740 8.740 8.932 -0.192 RESID 572 (T): N 116.229 116.229 121.920 -5.691 RESID 572 (T): HA 5.243 5.243 5.131 0.112 RESID 572 (T): C 175.803 175.803 175.305 0.498 RESID 572 (T): CA 60.095 60.095 60.295 -0.200 RESID 572 (T): CB 70.889 70.889 70.745 0.144 RESID 572 (T): H 8.089 8.089 8.221 -0.132 RESID 573 (G): N 110.544 110.544 110.780 -0.236 RESID 573 (G): C 172.769 172.769 173.786 -1.017 RESID 573 (G): CA 46.434 46.434 44.313 2.121 RESID 573 (G): H 8.871 8.871 8.472 0.399 RESID 574 (V): N 120.833 120.833 118.482 2.351 RESID 574 (V): HA 4.827 4.827 4.609 0.218 RESID 574 (V): C 173.472 173.472 173.996 -0.524 RESID 574 (V): CA 60.001 60.001 59.944 0.057 RESID 574 (V): CB 35.639 35.639 35.599 0.041 RESID 574 (V): H 9.473 9.473 8.795 0.678 RESID 575 (Y): N 126.796 126.796 126.293 0.503 RESID 575 (Y): HA 3.561 3.561 4.651 -1.090 RESID 575 (Y): C 174.622 174.622 174.808 -0.186 RESID 575 (Y): CA 58.232 58.232 58.413 -0.180 RESID 575 (Y): CB 37.264 37.264 39.142 -1.877 RESID 575 (Y): H 8.410 8.410 8.911 -0.501 RESID 576 (D): N 130.548 130.548 128.518 2.030 RESID 576 (D): HA 4.430 4.430 4.470 -0.040 RESID 576 (D): C 174.399 174.399 175.817 -1.418 RESID 576 (D): CA 52.509 52.509 52.560 -0.051 RESID 576 (D): CB 42.012 42.012 41.925 0.087 RESID 576 (D): H 8.228 8.228 8.425 -0.197 RESID 577 (E): N 125.178 125.178 125.962 -0.784 RESID 577 (E): HA 3.579 3.579 4.051 -0.472 RESID 577 (E): C 178.103 178.103 177.212 0.891 RESID 577 (E): CA 58.707 58.707 57.868 0.839 RESID 577 (E): CB 29.510 29.510 28.966 0.544 RESID 577 (E): H 8.480 8.480 8.559 -0.079 RESID 578 (E): N 117.933 117.933 120.504 -2.571 RESID 578 (E): HA 3.969 3.969 4.151 -0.182 RESID 578 (E): C 177.632 177.632 178.140 -0.508 RESID 578 (E): CA 59.039 59.039 57.949 1.090 RESID 578 (E): CB 29.386 29.386 30.047 -0.661 RESID 578 (E): H 8.126 8.126 8.284 -0.158 RESID 579 (S): N 111.483 111.483 113.422 -1.939 RESID 579 (S): HA 4.343 4.343 4.387 -0.044 RESID 579 (S): C 176.070 176.070 175.548 0.522 RESID 579 (S): CA 58.557 58.557 58.826 -0.269 RESID 579 (S): CB 64.809 64.809 65.490 -0.681 RESID 579 (S): H 7.510 7.510 8.279 -0.769 RESID 580 (G): N 113.307 113.307 112.134 1.173 RESID 580 (G): C 173.600 173.600 172.915 0.685 RESID 580 (G): CA 46.106 46.106 44.792 1.314 RESID 580 (G): H 8.196 8.196 7.929 0.267 RESID 581 (E): N 116.623 116.623 115.930 0.693 RESID 581 (E): HA 4.705 4.705 4.550 0.155 RESID 581 (E): C 174.750 174.750 174.940 -0.190 RESID 581 (E): CA 53.869 53.869 53.385 0.484 RESID 581 (E): CB 32.610 32.610 32.492 0.118 RESID 581 (E): H 6.994 6.994 7.299 -0.305 RESID 582 (W): N 122.364 122.364 119.557 2.807 RESID 582 (W): HA 4.801 4.801 4.769 0.032 RESID 582 (W): C 176.750 176.750 175.961 0.789 RESID 582 (W): CA 57.033 57.033 58.228 -1.195 RESID 582 (W): CB 28.857 28.857 30.218 -1.361 RESID 582 (W): H 8.841 8.841 8.831 0.010 RESID 583 (V): N 115.147 115.147 120.455 -5.308 RESID 583 (V): HA 5.116 5.116 4.996 0.120 RESID 583 (V): C 175.063 175.063 174.191 0.872 RESID 583 (V): CA 59.398 59.398 61.009 -1.611 RESID 583 (V): CB 36.769 36.769 37.053 -0.284 RESID 583 (V): H 9.440 9.440 9.289 0.151 RESID 584 (W): N 123.710 123.710 126.441 -2.731 RESID 584 (W): HA 5.250 5.250 5.190 0.060 RESID 584 (W): C 176.436 176.436 174.685 1.751 RESID 584 (W): CA 54.401 54.401 55.143 -0.742 RESID 584 (W): CB 28.443 28.443 30.974 -2.531 RESID 584 (W): H 9.295 9.295 9.268 0.027 RESID 585 (K): N 122.031 122.031 122.355 -0.324 RESID 585 (K): HA 4.563 4.563 4.784 -0.221 RESID 585 (K): C 178.886 178.886 176.215 2.671 RESID 585 (K): CA 56.313 56.313 54.743 1.570 RESID 585 (K): CB 33.433 33.433 34.142 -0.709 RESID 585 (K): H 8.689 8.689 8.454 0.235 RESID 586 (N): N 123.634 123.634 120.119 3.515 RESID 586 (N): HA 4.903 4.903 4.463 0.440 RESID 586 (N): C 176.043 176.043 174.135 1.908 RESID 586 (N): CA 54.702 54.702 54.466 0.236 RESID 586 (N): CB 37.052 37.052 37.798 -0.747 RESID 586 (N): H 8.830 8.830 8.990 -0.160 RESID 587 (T): N 114.536 114.536 114.021 0.515 RESID 587 (T): HA 5.482 5.482 5.190 0.292 RESID 587 (T): C 171.882 171.882 173.557 -1.675 RESID 587 (T): CA 63.252 63.252 61.870 1.382 RESID 587 (T): CB 73.106 73.106 71.866 1.240 RESID 587 (T): H 8.179 8.179 7.998 0.181 RESID 588 (I): N 120.751 120.751 121.221 -0.470 RESID 588 (I): HA 4.431 4.431 4.418 0.013 RESID 588 (I): C 171.550 171.550 172.879 -1.329 RESID 588 (I): CA 58.960 58.960 59.730 -0.770 RESID 588 (I): CB 43.352 43.352 41.751 1.601 RESID 588 (I): H 8.984 8.984 9.060 -0.076 RESID 589 (E): N 125.535 125.535 127.853 -2.318 RESID 589 (E): HA 4.811 4.811 4.670 0.141 RESID 589 (E): C 175.587 175.587 174.330 1.257 RESID 589 (E): CA 54.161 54.161 54.041 0.120 RESID 589 (E): CB 31.623 31.623 30.849 0.774 RESID 589 (E): H 8.337 8.337 8.163 0.174 RESID 590 (V): N 126.684 126.684 126.079 0.605 RESID 590 (V): HA 3.987 3.987 4.304 -0.317 RESID 590 (V): C 176.078 176.078 175.726 0.352 RESID 590 (V): CA 61.574 61.574 61.136 0.438 RESID 590 (V): CB 33.828 33.828 35.288 -1.460 RESID 590 (V): H 9.013 9.013 8.736 0.277 RESID 591 (N): N 127.075 127.075 123.831 3.244 RESID 591 (N): HA 4.303 4.303 4.462 -0.159 RESID 591 (N): C 175.223 175.223 175.167 0.056 RESID 591 (N): CA 54.048 54.048 54.099 -0.051 RESID 591 (N): CB 37.769 37.769 38.310 -0.541 RESID 591 (N): H 9.347 9.347 9.207 0.140 RESID 592 (G): N 104.628 104.628 104.204 0.424 RESID 592 (G): C 172.842 172.842 173.319 -0.477 RESID 592 (G): CA 45.281 45.281 45.313 -0.033 RESID 592 (G): H 8.990 8.990 8.333 0.657 RESID 593 (K): N 120.387 120.387 119.646 0.741 RESID 593 (K): HA 4.187 4.187 4.617 -0.430 RESID 593 (K): C 173.344 173.344 174.569 -1.225 RESID 593 (K): CA 54.139 54.139 54.361 -0.222 RESID 593 (K): CB 34.946 34.946 35.666 -0.720 RESID 593 (K): H 7.485 7.485 7.873 -0.388 RESID 594 (Y): N 119.730 119.730 118.683 1.047 RESID 594 (Y): HA 4.831 4.831 4.677 0.154 RESID 594 (Y): C 173.851 173.851 175.333 -1.482 RESID 594 (Y): CA 56.928 56.928 57.573 -0.645 RESID 594 (Y): CB 37.574 37.574 40.077 -2.503 RESID 594 (Y): H 7.092 7.092 7.661 -0.569 RESID 595 (F): N 116.435 116.435 116.764 -0.329 RESID 595 (F): HA 5.038 5.038 4.765 0.273 RESID 595 (F): C 177.013 177.013 174.123 2.890 RESID 595 (F): CA 55.528 55.528 57.199 -1.671 RESID 595 (F): CB 45.398 45.398 44.122 1.276 RESID 595 (F): H 8.459 8.459 8.967 -0.508 RESID 596 (X): N 118.187 118.187 10000.700 -9882.510 RESID 596 (X): HA 6.064 6.064 9999.590 -9993.530 RESID 596 (X): CA 58.668 58.668 9998.890 -9940.220 RESID 596 (X): CB 32.486 32.486 10000.800 -9968.310 RESID 596 (X): H 9.113 9.113 9999.810 -9990.700 RESID 597 (S): N 118.403 118.403 119.529 -1.126 RESID 597 (S): HA 4.798 4.798 4.392 0.406 RESID 597 (S): C 179.336 179.336 176.490 2.846 RESID 597 (S): CA 60.633 60.633 61.695 -1.062 RESID 597 (S): CB 62.965 62.965 63.354 -0.389 RESID 597 (S): H 8.110 8.110 8.882 -0.772 RESID 598 (T): N 111.927 111.927 117.206 -5.279 RESID 598 (T): HA 3.991 3.991 4.224 -0.233 RESID 598 (T): C 178.244 178.244 175.981 2.263 RESID 598 (T): CA 64.766 64.766 65.661 -0.895 RESID 598 (T): CB 67.467 67.467 68.247 -0.780 RESID 598 (T): H 9.120 9.120 8.187 0.933 RESID 599 (X): N 117.596 117.596 9999.570 -9881.970 RESID 599 (X): HA 4.055 4.055 9998.950 -9994.900 RESID 599 (X): C 177.266 177.266 10001.000 -9823.730 RESID 599 (X): CA 63.602 63.602 10002.100 -9938.500 RESID 599 (X): CB 30.014 30.014 9997.590 -9967.580 RESID 599 (X): H 6.935 6.935 9998.800 -9991.870 RESID 600 (Y): N 119.532 119.532 121.252 -1.720 RESID 600 (Y): HA 3.597 3.597 4.010 -0.413 RESID 600 (Y): C 177.533 177.533 177.710 -0.177 RESID 600 (Y): CA 62.134 62.134 61.224 0.910 RESID 600 (Y): CB 39.421 39.421 38.086 1.335 RESID 600 (Y): H 8.396 8.396 8.820 -0.424 RESID 601 (X): N 117.457 117.457 9998.400 -9880.940 RESID 601 (X): HA 4.126 4.126 9998.530 -9994.400 RESID 601 (X): CA 60.119 60.119 10001.800 -9941.680 RESID 601 (X): CB 29.903 29.903 9999.210 -9969.310 RESID 601 (X): H 8.417 8.417 9999.100 -9990.680 RESID 602 (E): N 118.228 118.228 119.011 -0.783 RESID 602 (E): HA 4.081 4.081 4.076 0.005 RESID 602 (E): C 177.912 177.912 177.387 0.525 RESID 602 (E): CA 58.160 58.160 58.223 -0.063 RESID 602 (E): CB 29.733 29.733 29.422 0.311 RESID 602 (E): H 8.094 8.094 8.017 0.077 RESID 603 (T): N 111.252 111.252 113.787 -2.535 RESID 603 (T): HA 4.265 4.265 4.272 -0.007 RESID 603 (T): C 175.279 175.279 174.156 1.123 RESID 603 (T): CA 63.116 63.116 61.801 1.315 RESID 603 (T): CB 69.801 69.801 69.325 0.477 RESID 603 (T): H 7.578 7.578 7.469 0.109 RESID 604 (S): N 117.291 117.291 117.837 -0.546 RESID 604 (S): HA 4.221 4.221 3.347 0.874 RESID 604 (S): C 174.838 174.838 174.548 0.290 RESID 604 (S): CA 59.105 59.105 58.761 0.344 RESID 604 (S): CB 63.387 63.387 63.744 -0.357 RESID 604 (S): H 7.849 7.849 7.332 0.517 RESID 605 (Q): N 120.747 120.747 126.971 -6.224 RESID 605 (Q): C 175.801 175.801 175.627 0.174 RESID 605 (Q): CA 56.080 56.080 56.288 -0.208 RESID 605 (Q): CB 28.926 28.926 29.359 -0.433 RESID 605 (Q): H 7.971 7.971 7.866 0.105 N HA C CA CB H RESID 536 (E): 2.297 -0.288 1.462 1.750 -0.960 0.094 RESID 537 (F): -2.377 -0.203 0.155 -0.829 -0.491 -0.007 RESID 538 (S): 0.885 -0.192 1.221 0.817 -0.444 -0.120 RESID 539 (D): -2.242 -0.376 0.516 0.112 -0.466 -0.205 RESID 540 (R): -0.722 -0.206 1.520 1.254 -2.161 -0.034 RESID 541 (S): 0.108 -0.193 -0.837 1.406 -0.561 -0.111 RESID 542 (N): -5.349 0.128 -0.860 -0.480 0.118 -0.456 RESID 543 (E): -1.034 -0.070 -0.387 -0.348 0.109 0.435 RESID 544 (L): 2.222 -0.006 0.536 0.193 -0.236 0.510 RESID 545 (E): 1.625 -0.158 -1.005 -0.122 -0.196 0.400 RESID 546 (I): -0.572 -0.131 0.587 -0.096 0.889 -0.078 RESID 547 (R): 2.203 -0.045 -0.871 -0.296 0.571 0.668 RESID 548 (G): -0.541 ----- 0.009 0.439 ----- 0.200 RESID 549 (K): 0.160 -0.111 -0.266 0.889 -0.716 -0.317 RESID 550 (Y): -0.058 -0.001 0.467 0.244 0.033 0.090 RESID 551 (V): 3.583 0.003 0.771 -0.784 1.256 -0.063 RESID 552 (V): 2.414 -0.380 0.999 0.716 -0.712 0.055 RESID 553 (V): 2.982 -1.849 ----- 3.260 -2.731 -0.210 RESID 554 (P): ----- -0.196 1.672 0.110 0.178 ----- RESID 555 (E): 0.263 0.380 -0.867 -0.094 1.010 0.128 RESID 556 (T): -8.893 0.127 -0.069 -3.281 0.443 -0.783 RESID 557 (S): -0.579 0.212 -0.136 0.318 0.874 -0.112 RESID 558 (Q): 0.212 0.169 -0.173 -0.675 -0.040 0.437 RESID 559 (D): 0.160 -0.288 -0.008 -0.450 -0.712 -0.197 RESID 560 (M): -3.191 0.212 0.766 0.329 1.019 0.356 RESID 561 (A): 2.045 0.100 0.649 -0.280 0.925 0.263 RESID 562 (F): -5.809 -0.020 -2.441 -1.052 -2.626 -0.431 RESID 563 (K): -8.146 0.209 0.379 -1.480 1.805 0.807 RESID 564 (X): -9875.960 -9994.280 -9822.430 -9939.500 -9967.060 -9990.830 RESID 565 (P): ----- 0.074 0.382 -0.315 1.156 ----- RESID 566 (I): 0.424 0.143 -1.133 -0.046 0.361 0.333 RESID 567 (X): -9877.670 -9994.480 -9822.920 -9938.330 -9969.360 -9990.870 RESID 568 (K): -2.861 -0.012 0.145 0.333 -1.246 -0.211 RESID 569 (E): 3.093 -0.190 -0.049 1.697 -1.877 0.695 RESID 570 (T): -1.756 -0.271 -0.239 0.235 0.383 -0.048 RESID 571 (V): 2.838 -0.630 -0.457 1.435 -1.518 -0.192 RESID 572 (T): -5.691 0.112 0.498 -0.200 0.144 -0.132 RESID 573 (G): -0.236 ----- -1.017 2.121 ----- 0.399 RESID 574 (V): 2.351 0.218 -0.524 0.057 0.041 0.678 RESID 575 (Y): 0.503 -1.090 -0.186 -0.180 -1.877 -0.501 RESID 576 (D): 2.030 -0.040 -1.418 -0.051 0.087 -0.197 RESID 577 (E): -0.784 -0.472 0.891 0.839 0.544 -0.079 RESID 578 (E): -2.571 -0.182 -0.508 1.090 -0.661 -0.158 RESID 579 (S): -1.939 -0.044 0.522 -0.269 -0.681 -0.769 RESID 580 (G): 1.173 ----- 0.685 1.314 ----- 0.267 RESID 581 (E): 0.693 0.155 -0.190 0.484 0.118 -0.305 RESID 582 (W): 2.807 0.032 0.789 -1.195 -1.361 0.010 RESID 583 (V): -5.308 0.120 0.872 -1.611 -0.284 0.151 RESID 584 (W): -2.731 0.060 1.751 -0.742 -2.531 0.027 RESID 585 (K): -0.324 -0.221 2.671 1.570 -0.709 0.235 RESID 586 (N): 3.515 0.440 1.908 0.236 -0.747 -0.160 RESID 587 (T): 0.515 0.292 -1.675 1.382 1.240 0.181 RESID 588 (I): -0.470 0.013 -1.329 -0.770 1.601 -0.076 RESID 589 (E): -2.318 0.141 1.257 0.120 0.774 0.174 RESID 590 (V): 0.605 -0.317 0.352 0.438 -1.460 0.277 RESID 591 (N): 3.244 -0.159 0.056 -0.051 -0.541 0.140 RESID 592 (G): 0.424 ----- -0.477 -0.033 ----- 0.657 RESID 593 (K): 0.741 -0.430 -1.225 -0.222 -0.720 -0.388 RESID 594 (Y): 1.047 0.154 -1.482 -0.645 -2.503 -0.569 RESID 595 (F): -0.329 0.273 2.890 -1.671 1.276 -0.508 RESID 596 (X): -9882.510 -9993.530 ----- -9940.220 -9968.310 -9990.700 RESID 597 (S): -1.126 0.406 2.846 -1.062 -0.389 -0.772 RESID 598 (T): -5.279 -0.233 2.263 -0.895 -0.780 0.933 RESID 599 (X): -9881.970 -9994.900 -9823.730 -9938.500 -9967.580 -9991.870 RESID 600 (Y): -1.720 -0.413 -0.177 0.910 1.335 -0.424 RESID 601 (X): -9880.940 -9994.400 ----- -9941.680 -9969.310 -9990.680 RESID 602 (E): -0.783 0.005 0.525 -0.063 0.311 0.077 RESID 603 (T): -2.535 -0.007 1.123 1.315 0.477 0.109 RESID 604 (S): -0.546 0.874 0.290 0.344 -0.357 0.517 RESID 605 (Q): -6.224 ----- 0.174 -0.208 -0.433 0.105 DATA CS_STAT_INFO N RMS: 2679.042 ppm Count: 68 Average Difference: 727.014 +/- 2597.682 ppm DATA CS_STAT_INFO HA RMS: 2597.899 ppm Count: 74 Average Difference: 675.358 +/- 2525.703 ppm DATA CS_STAT_INFO C RMS: 2063.249 ppm Count: 68 Average Difference: 433.130 +/- 2032.273 ppm DATA CS_STAT_INFO CA RMS: 2637.708 ppm Count: 71 Average Difference: 699.860 +/- 2561.268 ppm DATA CS_STAT_INFO CB RMS: 2723.138 ppm Count: 67 Average Difference: 744.157 +/- 2639.257 ppm DATA CS_STAT_INFO HN RMS: 2709.188 ppm Count: 68 Average Difference: 734.605 +/- 2627.079 ppm ############################################################################ For conformer 19: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.753 -0.288 RESID 535 (S): C 174.718 174.718 173.774 0.944 RESID 535 (S): CA 58.323 58.323 58.760 -0.437 RESID 535 (S): CB 63.845 63.845 64.685 -0.840 RESID 536 (E): N 122.899 122.899 120.543 2.356 RESID 536 (E): HA 4.201 4.201 4.204 -0.003 RESID 536 (E): C 176.241 176.241 175.455 0.786 RESID 536 (E): CA 57.077 57.077 55.499 1.578 RESID 536 (E): CB 29.832 29.832 30.575 -0.743 RESID 536 (E): H 8.638 8.638 8.219 0.419 RESID 537 (F): N 120.390 120.390 125.080 -4.690 RESID 537 (F): HA 4.641 4.641 4.652 -0.011 RESID 537 (F): C 176.005 176.005 175.982 0.023 RESID 537 (F): CA 57.804 57.804 56.762 1.042 RESID 537 (F): CB 39.450 39.450 37.765 1.685 RESID 537 (F): H 8.266 8.266 8.422 -0.156 RESID 538 (S): N 117.148 117.148 116.244 0.904 RESID 538 (S): HA 4.399 4.399 4.351 0.048 RESID 538 (S): C 174.167 174.167 174.439 -0.272 RESID 538 (S): CA 58.437 58.437 59.034 -0.597 RESID 538 (S): CB 63.956 63.956 63.240 0.716 RESID 538 (S): H 8.194 8.194 8.023 0.171 RESID 539 (D): N 122.404 122.404 122.582 -0.178 RESID 539 (D): HA 4.586 4.586 4.558 0.028 RESID 539 (D): C 176.496 176.496 177.350 -0.854 RESID 539 (D): CA 54.471 54.471 55.684 -1.213 RESID 539 (D): CB 41.021 41.021 41.394 -0.373 RESID 539 (D): H 8.333 8.333 8.325 0.008 RESID 540 (R): N 121.337 121.337 119.359 1.978 RESID 540 (R): HA 4.363 4.363 3.953 0.410 RESID 540 (R): C 176.889 176.889 175.005 1.884 RESID 540 (R): CA 56.406 56.406 57.200 -0.794 RESID 540 (R): CB 30.365 30.365 28.999 1.366 RESID 540 (R): H 8.293 8.293 8.752 -0.459 RESID 541 (S): N 116.606 116.606 115.254 1.352 RESID 541 (S): HA 4.319 4.319 4.417 -0.098 RESID 541 (S): C 175.060 175.060 175.015 0.045 RESID 541 (S): CA 59.655 59.655 58.496 1.159 RESID 541 (S): CB 63.417 63.417 63.546 -0.129 RESID 541 (S): H 8.369 8.369 7.780 0.589 RESID 542 (N): N 120.759 120.759 126.528 -5.769 RESID 542 (N): HA 4.700 4.700 4.708 -0.008 RESID 542 (N): C 175.903 175.903 176.764 -0.861 RESID 542 (N): CA 53.788 53.788 54.246 -0.458 RESID 542 (N): CB 38.728 38.728 38.574 0.154 RESID 542 (N): H 8.451 8.451 8.831 -0.380 RESID 543 (E): N 120.886 120.886 121.309 -0.423 RESID 543 (E): HA 3.991 3.991 4.043 -0.052 RESID 543 (E): C 177.658 177.658 178.002 -0.344 RESID 543 (E): CA 58.789 58.789 58.877 -0.088 RESID 543 (E): CB 29.754 29.754 29.602 0.152 RESID 543 (E): H 8.257 8.257 7.773 0.484 RESID 544 (L): N 119.978 119.978 117.834 2.144 RESID 544 (L): HA 4.087 4.087 4.047 0.040 RESID 544 (L): C 179.340 179.340 178.738 0.602 RESID 544 (L): CA 57.198 57.198 56.661 0.537 RESID 544 (L): CB 41.611 41.611 41.747 -0.136 RESID 544 (L): H 8.104 8.104 7.999 0.105 RESID 545 (E): N 120.432 120.432 120.172 0.260 RESID 545 (E): HA 4.060 4.060 4.053 0.007 RESID 545 (E): C 178.371 178.371 179.395 -1.024 RESID 545 (E): CA 58.243 58.243 59.070 -0.827 RESID 545 (E): CB 29.565 29.565 29.600 -0.035 RESID 545 (E): H 7.995 7.995 7.384 0.611 RESID 546 (I): N 119.751 119.751 119.434 0.317 RESID 546 (I): HA 3.624 3.624 3.777 -0.153 RESID 546 (I): C 178.857 178.857 177.994 0.863 RESID 546 (I): CA 63.839 63.839 64.276 -0.437 RESID 546 (I): CB 37.654 37.654 36.643 1.011 RESID 546 (I): H 7.828 7.828 7.453 0.375 RESID 547 (R): N 120.304 120.304 118.451 1.853 RESID 547 (R): HA 4.357 4.357 4.342 0.015 RESID 547 (R): C 176.842 176.842 178.306 -1.464 RESID 547 (R): CA 57.875 57.875 58.825 -0.950 RESID 547 (R): CB 30.460 30.460 29.848 0.612 RESID 547 (R): H 8.313 8.313 7.738 0.575 RESID 548 (G): N 104.777 104.777 104.998 -0.221 RESID 548 (G): C 175.105 175.105 174.990 0.115 RESID 548 (G): CA 45.460 45.460 44.726 0.734 RESID 548 (G): H 7.823 7.823 7.490 0.333 RESID 549 (K): N 122.134 122.134 121.295 0.839 RESID 549 (K): HA 4.377 4.377 4.331 0.046 RESID 549 (K): C 175.156 175.156 175.617 -0.461 RESID 549 (K): CA 57.373 57.373 56.131 1.242 RESID 549 (K): CB 32.147 32.147 32.781 -0.634 RESID 549 (K): H 7.257 7.257 7.525 -0.268 RESID 550 (Y): N 117.482 117.482 119.102 -1.620 RESID 550 (Y): HA 5.758 5.758 5.775 -0.017 RESID 550 (Y): C 174.650 174.650 173.893 0.757 RESID 550 (Y): CA 56.030 56.030 55.179 0.851 RESID 550 (Y): CB 42.227 42.227 41.475 0.752 RESID 550 (Y): H 8.108 8.108 8.311 -0.203 RESID 551 (V): N 117.964 117.964 113.847 4.117 RESID 551 (V): HA 4.459 4.459 4.164 0.295 RESID 551 (V): C 174.974 174.974 174.124 0.850 RESID 551 (V): CA 60.038 60.038 61.852 -1.814 RESID 551 (V): CB 36.793 36.793 35.386 1.407 RESID 551 (V): H 8.549 8.549 8.013 0.536 RESID 552 (V): N 126.679 126.679 125.228 1.451 RESID 552 (V): HA 4.159 4.159 4.099 0.060 RESID 552 (V): C 175.545 175.545 175.435 0.110 RESID 552 (V): CA 63.152 63.152 62.576 0.576 RESID 552 (V): CB 31.958 31.958 32.355 -0.397 RESID 552 (V): H 8.642 8.642 8.133 0.509 RESID 553 (V): N 129.744 129.744 128.886 0.858 RESID 553 (V): HA 2.459 2.459 4.141 -1.682 RESID 553 (V): CA 61.168 61.168 58.089 3.079 RESID 553 (V): CB 31.384 31.384 33.730 -2.346 RESID 553 (V): H 8.341 8.341 8.294 0.047 RESID 554 (P): HA 4.388 4.388 4.512 -0.124 RESID 554 (P): C 178.374 178.374 177.513 0.861 RESID 554 (P): CA 62.576 62.576 62.832 -0.256 RESID 554 (P): CB 32.755 32.755 32.270 0.485 RESID 555 (E): N 122.440 122.440 121.918 0.522 RESID 555 (E): HA 4.054 4.054 3.843 0.211 RESID 555 (E): C 176.757 176.757 177.022 -0.265 RESID 555 (E): CA 58.501 58.501 58.925 -0.424 RESID 555 (E): CB 29.413 29.413 29.291 0.122 RESID 555 (E): H 8.904 8.904 8.799 0.105 RESID 556 (T): N 104.703 104.703 107.328 -2.625 RESID 556 (T): HA 4.152 4.152 4.183 -0.031 RESID 556 (T): C 175.161 175.161 174.839 0.322 RESID 556 (T): CA 61.379 61.379 62.753 -1.374 RESID 556 (T): CB 68.976 68.976 68.618 0.358 RESID 556 (T): H 7.160 7.160 7.692 -0.532 RESID 557 (S): N 116.705 116.705 117.550 -0.845 RESID 557 (S): HA 4.529 4.529 4.334 0.195 RESID 557 (S): C 175.325 175.325 175.350 -0.025 RESID 557 (S): CA 58.036 58.036 58.501 -0.465 RESID 557 (S): CB 63.214 63.214 63.590 -0.376 RESID 557 (S): H 7.405 7.405 7.386 0.019 RESID 558 (Q): N 127.356 127.356 126.708 0.648 RESID 558 (Q): HA 4.169 4.169 4.141 0.028 RESID 558 (Q): C 176.491 176.491 176.716 -0.225 RESID 558 (Q): CA 57.594 57.594 58.432 -0.838 RESID 558 (Q): CB 28.773 28.773 28.839 -0.066 RESID 558 (Q): H 8.915 8.915 8.850 0.065 RESID 559 (D): N 116.840 116.840 117.192 -0.352 RESID 559 (D): HA 4.485 4.485 4.782 -0.297 RESID 559 (D): C 175.554 175.554 175.689 -0.135 RESID 559 (D): CA 53.203 53.203 53.842 -0.639 RESID 559 (D): CB 40.526 40.526 41.517 -0.991 RESID 559 (D): H 8.275 8.275 8.413 -0.138 RESID 560 (M): N 112.866 112.866 116.370 -3.504 RESID 560 (M): HA 3.899 3.899 3.732 0.167 RESID 560 (M): C 175.044 175.044 174.193 0.851 RESID 560 (M): CA 56.400 56.400 56.054 0.346 RESID 560 (M): CB 30.933 30.933 30.150 0.783 RESID 560 (M): H 7.935 7.935 7.579 0.356 RESID 561 (A): N 122.207 122.207 119.442 2.765 RESID 561 (A): HA 5.911 5.911 5.721 0.190 RESID 561 (A): C 176.577 176.577 175.465 1.112 RESID 561 (A): CA 50.977 50.977 51.449 -0.472 RESID 561 (A): CB 23.287 23.287 22.399 0.888 RESID 561 (A): H 7.910 7.910 7.658 0.252 RESID 562 (F): N 117.027 117.027 120.696 -3.669 RESID 562 (F): HA 4.636 4.636 4.651 -0.015 RESID 562 (F): C 170.988 170.988 173.099 -2.111 RESID 562 (F): CA 56.230 56.230 56.739 -0.508 RESID 562 (F): CB 41.046 41.046 43.281 -2.235 RESID 562 (F): H 8.075 8.075 8.303 -0.228 RESID 563 (K): N 120.420 120.420 126.568 -6.148 RESID 563 (K): HA 4.500 4.500 4.567 -0.067 RESID 563 (K): C 176.093 176.093 175.703 0.390 RESID 563 (K): CA 53.802 53.802 54.938 -1.136 RESID 563 (K): CB 33.679 33.679 32.535 1.144 RESID 563 (K): H 8.392 8.392 7.566 0.826 RESID 564 (X): N 132.535 132.535 10008.200 -9875.670 RESID 564 (X): HA 4.639 4.639 9998.970 -9994.330 RESID 564 (X): C 175.820 175.820 9998.130 -9822.310 RESID 564 (X): CA 57.545 57.545 9996.610 -9939.070 RESID 564 (X): CB 30.650 30.650 9998.460 -9967.810 RESID 564 (X): H 8.456 8.456 9999.450 -9990.990 RESID 565 (P): HA 4.380 4.380 4.403 -0.023 RESID 565 (P): C 177.300 177.300 176.890 0.410 RESID 565 (P): CA 64.393 64.393 64.872 -0.479 RESID 565 (P): CB 33.005 33.005 31.744 1.261 RESID 566 (I): N 118.529 118.529 119.673 -1.144 RESID 566 (I): HA 4.131 4.131 4.043 0.088 RESID 566 (I): C 176.361 176.361 177.498 -1.137 RESID 566 (I): CA 63.699 63.699 63.438 0.261 RESID 566 (I): CB 38.797 38.797 38.716 0.081 RESID 566 (I): H 8.528 8.528 8.186 0.342 RESID 567 (X): N 116.646 116.646 9993.810 -9877.160 RESID 567 (X): HA 4.932 4.932 9999.390 -9994.460 RESID 567 (X): C 176.175 176.175 9998.850 -9822.670 RESID 567 (X): CA 58.801 58.801 9997.380 -9938.580 RESID 567 (X): CB 31.243 31.243 10000.700 -9969.460 RESID 567 (X): H 7.770 7.770 9998.610 -9990.840 RESID 568 (K): N 116.867 116.867 119.090 -2.223 RESID 568 (K): HA 4.015 4.015 3.944 0.071 RESID 568 (K): C 175.290 175.290 175.260 0.030 RESID 568 (K): CA 57.874 57.874 57.580 0.294 RESID 568 (K): CB 28.635 28.635 29.764 -1.129 RESID 568 (K): H 8.038 8.038 8.159 -0.121 RESID 569 (E): N 120.683 120.683 118.194 2.489 RESID 569 (E): HA 4.472 4.472 4.689 -0.217 RESID 569 (E): C 175.851 175.851 175.657 0.194 RESID 569 (E): CA 56.201 56.201 54.876 1.325 RESID 569 (E): CB 31.343 31.343 33.102 -1.759 RESID 569 (E): H 8.380 8.380 7.643 0.737 RESID 570 (T): N 118.082 118.082 120.222 -2.140 RESID 570 (T): HA 4.378 4.378 4.741 -0.363 RESID 570 (T): C 174.070 174.070 174.604 -0.534 RESID 570 (T): CA 63.174 63.174 62.710 0.464 RESID 570 (T): CB 69.853 69.853 68.885 0.968 RESID 570 (T): H 8.565 8.565 8.589 -0.024 RESID 571 (V): N 132.533 132.533 127.467 5.066 RESID 571 (V): HA 3.871 3.871 4.441 -0.570 RESID 571 (V): C 174.198 174.198 174.607 -0.409 RESID 571 (V): CA 62.070 62.070 61.924 0.146 RESID 571 (V): CB 31.930 31.930 33.257 -1.327 RESID 571 (V): H 8.740 8.740 8.822 -0.082 RESID 572 (T): N 116.229 116.229 117.851 -1.622 RESID 572 (T): HA 5.243 5.243 5.307 -0.064 RESID 572 (T): C 175.803 175.803 174.760 1.043 RESID 572 (T): CA 60.095 60.095 60.214 -0.118 RESID 572 (T): CB 70.889 70.889 72.508 -1.619 RESID 572 (T): H 8.089 8.089 8.070 0.019 RESID 573 (G): N 110.544 110.544 110.860 -0.316 RESID 573 (G): C 172.769 172.769 174.030 -1.261 RESID 573 (G): CA 46.434 46.434 44.745 1.688 RESID 573 (G): H 8.871 8.871 8.467 0.404 RESID 574 (V): N 120.833 120.833 118.527 2.306 RESID 574 (V): HA 4.827 4.827 4.893 -0.066 RESID 574 (V): C 173.472 173.472 173.891 -0.419 RESID 574 (V): CA 60.001 60.001 59.467 0.534 RESID 574 (V): CB 35.639 35.639 35.887 -0.248 RESID 574 (V): H 9.473 9.473 8.865 0.608 RESID 575 (Y): N 126.796 126.796 126.264 0.532 RESID 575 (Y): HA 3.561 3.561 4.306 -0.745 RESID 575 (Y): C 174.622 174.622 174.640 -0.018 RESID 575 (Y): CA 58.232 58.232 58.272 -0.040 RESID 575 (Y): CB 37.264 37.264 38.181 -0.917 RESID 575 (Y): H 8.410 8.410 8.837 -0.427 RESID 576 (D): N 130.548 130.548 128.052 2.496 RESID 576 (D): HA 4.430 4.430 4.605 -0.175 RESID 576 (D): C 174.399 174.399 175.703 -1.304 RESID 576 (D): CA 52.509 52.509 52.884 -0.375 RESID 576 (D): CB 42.012 42.012 42.796 -0.784 RESID 576 (D): H 8.228 8.228 8.148 0.080 RESID 577 (E): N 125.178 125.178 126.290 -1.112 RESID 577 (E): HA 3.579 3.579 4.049 -0.470 RESID 577 (E): C 178.103 178.103 177.079 1.024 RESID 577 (E): CA 58.707 58.707 58.280 0.427 RESID 577 (E): CB 29.510 29.510 29.077 0.433 RESID 577 (E): H 8.480 8.480 8.698 -0.218 RESID 578 (E): N 117.933 117.933 120.680 -2.747 RESID 578 (E): HA 3.969 3.969 4.205 -0.236 RESID 578 (E): C 177.632 177.632 178.223 -0.591 RESID 578 (E): CA 59.039 59.039 57.806 1.233 RESID 578 (E): CB 29.386 29.386 29.579 -0.193 RESID 578 (E): H 8.126 8.126 8.032 0.094 RESID 579 (S): N 111.483 111.483 113.956 -2.473 RESID 579 (S): HA 4.343 4.343 4.467 -0.124 RESID 579 (S): C 176.070 176.070 175.767 0.303 RESID 579 (S): CA 58.557 58.557 59.062 -0.505 RESID 579 (S): CB 64.809 64.809 65.445 -0.637 RESID 579 (S): H 7.510 7.510 8.803 -1.293 RESID 580 (G): N 113.307 113.307 111.539 1.768 RESID 580 (G): C 173.600 173.600 173.551 0.049 RESID 580 (G): CA 46.106 46.106 45.230 0.876 RESID 580 (G): H 8.196 8.196 8.010 0.186 RESID 581 (E): N 116.623 116.623 118.872 -2.249 RESID 581 (E): HA 4.705 4.705 4.682 0.023 RESID 581 (E): C 174.750 174.750 174.552 0.198 RESID 581 (E): CA 53.869 53.869 54.142 -0.273 RESID 581 (E): CB 32.610 32.610 33.372 -0.762 RESID 581 (E): H 6.994 6.994 7.328 -0.334 RESID 582 (W): N 122.364 122.364 118.974 3.390 RESID 582 (W): HA 4.801 4.801 4.995 -0.194 RESID 582 (W): C 176.750 176.750 176.316 0.434 RESID 582 (W): CA 57.033 57.033 57.364 -0.331 RESID 582 (W): CB 28.857 28.857 31.070 -2.212 RESID 582 (W): H 8.841 8.841 8.689 0.152 RESID 583 (V): N 115.147 115.147 119.205 -4.058 RESID 583 (V): HA 5.116 5.116 4.883 0.233 RESID 583 (V): C 175.063 175.063 174.041 1.022 RESID 583 (V): CA 59.398 59.398 60.312 -0.914 RESID 583 (V): CB 36.769 36.769 36.661 0.108 RESID 583 (V): H 9.440 9.440 9.352 0.088 RESID 584 (W): N 123.710 123.710 126.017 -2.307 RESID 584 (W): HA 5.250 5.250 5.171 0.079 RESID 584 (W): C 176.436 176.436 174.814 1.622 RESID 584 (W): CA 54.401 54.401 54.621 -0.220 RESID 584 (W): CB 28.443 28.443 29.905 -1.462 RESID 584 (W): H 9.295 9.295 9.028 0.267 RESID 585 (K): N 122.031 122.031 124.116 -2.085 RESID 585 (K): HA 4.563 4.563 4.600 -0.037 RESID 585 (K): C 178.886 178.886 177.755 1.131 RESID 585 (K): CA 56.313 56.313 55.963 0.350 RESID 585 (K): CB 33.433 33.433 34.078 -0.645 RESID 585 (K): H 8.689 8.689 8.694 -0.005 RESID 586 (N): N 123.634 123.634 120.500 3.134 RESID 586 (N): HA 4.903 4.903 4.465 0.438 RESID 586 (N): C 176.043 176.043 173.959 2.084 RESID 586 (N): CA 54.702 54.702 54.461 0.241 RESID 586 (N): CB 37.052 37.052 38.059 -1.007 RESID 586 (N): H 8.830 8.830 8.947 -0.117 RESID 587 (T): N 114.536 114.536 113.939 0.597 RESID 587 (T): HA 5.482 5.482 5.193 0.289 RESID 587 (T): C 171.882 171.882 173.181 -1.299 RESID 587 (T): CA 63.252 63.252 61.868 1.384 RESID 587 (T): CB 73.106 73.106 72.437 0.669 RESID 587 (T): H 8.179 8.179 7.861 0.318 RESID 588 (I): N 120.751 120.751 120.860 -0.109 RESID 588 (I): HA 4.431 4.431 4.471 -0.040 RESID 588 (I): C 171.550 171.550 172.788 -1.238 RESID 588 (I): CA 58.960 58.960 59.532 -0.572 RESID 588 (I): CB 43.352 43.352 41.425 1.927 RESID 588 (I): H 8.984 8.984 9.175 -0.191 RESID 589 (E): N 125.535 125.535 128.667 -3.132 RESID 589 (E): HA 4.811 4.811 4.703 0.108 RESID 589 (E): C 175.587 175.587 174.426 1.161 RESID 589 (E): CA 54.161 54.161 54.132 0.029 RESID 589 (E): CB 31.623 31.623 31.661 -0.038 RESID 589 (E): H 8.337 8.337 8.274 0.063 RESID 590 (V): N 126.684 126.684 124.849 1.835 RESID 590 (V): HA 3.987 3.987 4.302 -0.315 RESID 590 (V): C 176.078 176.078 175.877 0.201 RESID 590 (V): CA 61.574 61.574 60.501 1.073 RESID 590 (V): CB 33.828 33.828 34.072 -0.244 RESID 590 (V): H 9.013 9.013 9.030 -0.017 RESID 591 (N): N 127.075 127.075 126.336 0.739 RESID 591 (N): HA 4.303 4.303 4.387 -0.084 RESID 591 (N): C 175.223 175.223 175.454 -0.231 RESID 591 (N): CA 54.048 54.048 53.897 0.151 RESID 591 (N): CB 37.769 37.769 38.642 -0.873 RESID 591 (N): H 9.347 9.347 9.216 0.131 RESID 592 (G): N 104.628 104.628 104.101 0.527 RESID 592 (G): C 172.842 172.842 173.564 -0.722 RESID 592 (G): CA 45.281 45.281 45.001 0.280 RESID 592 (G): H 8.990 8.990 8.176 0.814 RESID 593 (K): N 120.387 120.387 120.864 -0.477 RESID 593 (K): HA 4.187 4.187 4.608 -0.421 RESID 593 (K): C 173.344 173.344 175.373 -2.029 RESID 593 (K): CA 54.139 54.139 54.964 -0.825 RESID 593 (K): CB 34.946 34.946 34.568 0.378 RESID 593 (K): H 7.485 7.485 7.963 -0.478 RESID 594 (Y): N 119.730 119.730 120.512 -0.782 RESID 594 (Y): HA 4.831 4.831 4.773 0.058 RESID 594 (Y): C 173.851 173.851 175.632 -1.781 RESID 594 (Y): CA 56.928 56.928 57.417 -0.489 RESID 594 (Y): CB 37.574 37.574 40.849 -3.275 RESID 594 (Y): H 7.092 7.092 8.287 -1.195 RESID 595 (F): N 116.435 116.435 117.929 -1.494 RESID 595 (F): HA 5.038 5.038 4.823 0.215 RESID 595 (F): C 177.013 177.013 174.162 2.851 RESID 595 (F): CA 55.528 55.528 57.122 -1.594 RESID 595 (F): CB 45.398 45.398 44.290 1.108 RESID 595 (F): H 8.459 8.459 8.992 -0.533 RESID 596 (X): N 118.187 118.187 10001.400 -9883.210 RESID 596 (X): HA 6.064 6.064 9999.510 -9993.450 RESID 596 (X): CA 58.668 58.668 9999.030 -9940.360 RESID 596 (X): CB 32.486 32.486 10000.700 -9968.210 RESID 596 (X): H 9.113 9.113 9999.740 -9990.630 RESID 597 (S): N 118.403 118.403 120.874 -2.471 RESID 597 (S): HA 4.798 4.798 4.275 0.523 RESID 597 (S): C 179.336 179.336 176.668 2.668 RESID 597 (S): CA 60.633 60.633 62.195 -1.562 RESID 597 (S): CB 62.965 62.965 63.422 -0.457 RESID 597 (S): H 8.110 8.110 8.951 -0.841 RESID 598 (T): N 111.927 111.927 115.616 -3.689 RESID 598 (T): HA 3.991 3.991 4.155 -0.164 RESID 598 (T): C 178.244 178.244 175.780 2.464 RESID 598 (T): CA 64.766 64.766 65.092 -0.326 RESID 598 (T): CB 67.467 67.467 68.261 -0.794 RESID 598 (T): H 9.120 9.120 8.656 0.464 RESID 599 (X): N 117.596 117.596 9999.430 -9881.830 RESID 599 (X): HA 4.055 4.055 9999.060 -9995.000 RESID 599 (X): C 177.266 177.266 10001.100 -9823.830 RESID 599 (X): CA 63.602 63.602 10002.000 -9938.400 RESID 599 (X): CB 30.014 30.014 9997.810 -9967.800 RESID 599 (X): H 6.935 6.935 9998.840 -9991.910 RESID 600 (Y): N 119.532 119.532 122.498 -2.966 RESID 600 (Y): HA 3.597 3.597 3.962 -0.365 RESID 600 (Y): C 177.533 177.533 176.962 0.571 RESID 600 (Y): CA 62.134 62.134 61.799 0.335 RESID 600 (Y): CB 39.421 39.421 38.150 1.271 RESID 600 (Y): H 8.396 8.396 8.924 -0.528 RESID 601 (X): N 117.457 117.457 9998.720 -9881.260 RESID 601 (X): HA 4.126 4.126 9998.700 -9994.570 RESID 601 (X): CA 60.119 60.119 10002.600 -9942.480 RESID 601 (X): CB 29.903 29.903 9999.070 -9969.170 RESID 601 (X): H 8.417 8.417 9999.310 -9990.890 RESID 602 (E): N 118.228 118.228 116.760 1.468 RESID 602 (E): HA 4.081 4.081 4.119 -0.038 RESID 602 (E): C 177.912 177.912 177.530 0.382 RESID 602 (E): CA 58.160 58.160 57.916 0.244 RESID 602 (E): CB 29.733 29.733 30.073 -0.340 RESID 602 (E): H 8.094 8.094 7.963 0.131 RESID 603 (T): N 111.252 111.252 112.712 -1.460 RESID 603 (T): HA 4.265 4.265 4.251 0.014 RESID 603 (T): C 175.279 175.279 174.667 0.612 RESID 603 (T): CA 63.116 63.116 61.570 1.546 RESID 603 (T): CB 69.801 69.801 69.779 0.022 RESID 603 (T): H 7.578 7.578 7.369 0.209 RESID 604 (S): N 117.291 117.291 114.826 2.465 RESID 604 (S): HA 4.221 4.221 3.651 0.570 RESID 604 (S): C 174.838 174.838 172.478 2.360 RESID 604 (S): CA 59.105 59.105 59.972 -0.867 RESID 604 (S): CB 63.387 63.387 62.908 0.479 RESID 604 (S): H 7.849 7.849 7.906 -0.057 RESID 605 (Q): N 120.747 120.747 120.085 0.662 RESID 605 (Q): C 175.801 175.801 174.455 1.346 RESID 605 (Q): CA 56.080 56.080 55.512 0.568 RESID 605 (Q): CB 28.926 28.926 30.996 -2.070 RESID 605 (Q): H 7.971 7.971 8.365 -0.394 N HA C CA CB H RESID 536 (E): 2.356 -0.003 0.786 1.578 -0.743 0.419 RESID 537 (F): -4.690 -0.011 0.023 1.042 1.685 -0.156 RESID 538 (S): 0.904 0.048 -0.272 -0.597 0.716 0.171 RESID 539 (D): -0.178 0.028 -0.854 -1.213 -0.373 0.008 RESID 540 (R): 1.978 0.410 1.884 -0.794 1.366 -0.459 RESID 541 (S): 1.352 -0.098 0.045 1.159 -0.129 0.589 RESID 542 (N): -5.769 -0.008 -0.861 -0.458 0.154 -0.380 RESID 543 (E): -0.423 -0.052 -0.344 -0.088 0.152 0.484 RESID 544 (L): 2.144 0.040 0.602 0.537 -0.136 0.105 RESID 545 (E): 0.260 0.007 -1.024 -0.827 -0.035 0.611 RESID 546 (I): 0.317 -0.153 0.863 -0.437 1.011 0.375 RESID 547 (R): 1.853 0.015 -1.464 -0.950 0.612 0.575 RESID 548 (G): -0.221 ----- 0.115 0.734 ----- 0.333 RESID 549 (K): 0.839 0.046 -0.461 1.242 -0.634 -0.268 RESID 550 (Y): -1.620 -0.017 0.757 0.851 0.752 -0.203 RESID 551 (V): 4.117 0.295 0.850 -1.814 1.407 0.536 RESID 552 (V): 1.451 0.060 0.110 0.576 -0.397 0.509 RESID 553 (V): 0.858 -1.682 ----- 3.079 -2.346 0.047 RESID 554 (P): ----- -0.124 0.861 -0.256 0.485 ----- RESID 555 (E): 0.522 0.211 -0.265 -0.424 0.122 0.105 RESID 556 (T): -2.625 -0.031 0.322 -1.374 0.358 -0.532 RESID 557 (S): -0.845 0.195 -0.025 -0.465 -0.376 0.019 RESID 558 (Q): 0.648 0.028 -0.225 -0.838 -0.066 0.065 RESID 559 (D): -0.352 -0.297 -0.135 -0.639 -0.991 -0.138 RESID 560 (M): -3.504 0.167 0.851 0.346 0.783 0.356 RESID 561 (A): 2.765 0.190 1.112 -0.472 0.888 0.252 RESID 562 (F): -3.669 -0.015 -2.111 -0.508 -2.235 -0.228 RESID 563 (K): -6.148 -0.067 0.390 -1.136 1.144 0.826 RESID 564 (X): -9875.670 -9994.330 -9822.310 -9939.070 -9967.810 -9990.990 RESID 565 (P): ----- -0.023 0.410 -0.479 1.261 ----- RESID 566 (I): -1.144 0.088 -1.137 0.261 0.081 0.342 RESID 567 (X): -9877.160 -9994.460 -9822.670 -9938.580 -9969.460 -9990.840 RESID 568 (K): -2.223 0.071 0.030 0.294 -1.129 -0.121 RESID 569 (E): 2.489 -0.217 0.194 1.325 -1.759 0.737 RESID 570 (T): -2.140 -0.363 -0.534 0.464 0.968 -0.024 RESID 571 (V): 5.066 -0.570 -0.409 0.146 -1.327 -0.082 RESID 572 (T): -1.622 -0.064 1.043 -0.118 -1.619 0.019 RESID 573 (G): -0.316 ----- -1.261 1.688 ----- 0.404 RESID 574 (V): 2.306 -0.066 -0.419 0.534 -0.248 0.608 RESID 575 (Y): 0.532 -0.745 -0.018 -0.040 -0.917 -0.427 RESID 576 (D): 2.496 -0.175 -1.304 -0.375 -0.784 0.080 RESID 577 (E): -1.112 -0.470 1.024 0.427 0.433 -0.218 RESID 578 (E): -2.747 -0.236 -0.591 1.233 -0.193 0.094 RESID 579 (S): -2.473 -0.124 0.303 -0.505 -0.637 -1.293 RESID 580 (G): 1.768 ----- 0.049 0.876 ----- 0.186 RESID 581 (E): -2.249 0.023 0.198 -0.273 -0.762 -0.334 RESID 582 (W): 3.390 -0.194 0.434 -0.331 -2.212 0.152 RESID 583 (V): -4.058 0.233 1.022 -0.914 0.108 0.088 RESID 584 (W): -2.307 0.079 1.622 -0.220 -1.462 0.267 RESID 585 (K): -2.085 -0.037 1.131 0.350 -0.645 -0.005 RESID 586 (N): 3.134 0.438 2.084 0.241 -1.007 -0.117 RESID 587 (T): 0.597 0.289 -1.299 1.384 0.669 0.318 RESID 588 (I): -0.109 -0.040 -1.238 -0.572 1.927 -0.191 RESID 589 (E): -3.132 0.108 1.161 0.029 -0.038 0.063 RESID 590 (V): 1.835 -0.315 0.201 1.073 -0.244 -0.017 RESID 591 (N): 0.739 -0.084 -0.231 0.151 -0.873 0.131 RESID 592 (G): 0.527 ----- -0.722 0.280 ----- 0.814 RESID 593 (K): -0.477 -0.421 -2.029 -0.825 0.378 -0.478 RESID 594 (Y): -0.782 0.058 -1.781 -0.489 -3.275 -1.195 RESID 595 (F): -1.494 0.215 2.851 -1.594 1.108 -0.533 RESID 596 (X): -9883.210 -9993.450 ----- -9940.360 -9968.210 -9990.630 RESID 597 (S): -2.471 0.523 2.668 -1.562 -0.457 -0.841 RESID 598 (T): -3.689 -0.164 2.464 -0.326 -0.794 0.464 RESID 599 (X): -9881.830 -9995.000 -9823.830 -9938.400 -9967.800 -9991.910 RESID 600 (Y): -2.966 -0.365 0.571 0.335 1.271 -0.528 RESID 601 (X): -9881.260 -9994.570 ----- -9942.480 -9969.170 -9990.890 RESID 602 (E): 1.468 -0.038 0.382 0.244 -0.340 0.131 RESID 603 (T): -1.460 0.014 0.612 1.546 0.022 0.209 RESID 604 (S): 2.465 0.570 2.360 -0.867 0.479 -0.057 RESID 605 (Q): 0.662 ----- 1.346 0.568 -2.070 -0.394 DATA CS_STAT_INFO N RMS: 2679.046 ppm Count: 68 Average Difference: 726.741 +/- 2597.763 ppm DATA CS_STAT_INFO HA RMS: 2597.911 ppm Count: 74 Average Difference: 675.332 +/- 2525.723 ppm DATA CS_STAT_INFO C RMS: 2063.230 ppm Count: 68 Average Difference: 433.164 +/- 2032.246 ppm DATA CS_STAT_INFO CA RMS: 2637.743 ppm Count: 71 Average Difference: 699.965 +/- 2561.276 ppm DATA CS_STAT_INFO CB RMS: 2723.184 ppm Count: 67 Average Difference: 744.092 +/- 2639.323 ppm DATA CS_STAT_INFO HN RMS: 2709.204 ppm Count: 68 Average Difference: 734.603 +/- 2627.098 ppm ############################################################################ For conformer 20: Atom Original Corrected SPARTA Difference RESID 535 (S): HA 4.465 4.465 4.585 -0.120 RESID 535 (S): C 174.718 174.718 172.968 1.750 RESID 535 (S): CA 58.323 58.323 57.882 0.441 RESID 535 (S): CB 63.845 63.845 65.010 -1.165 RESID 536 (E): N 122.899 122.899 122.157 0.742 RESID 536 (E): HA 4.201 4.201 4.434 -0.233 RESID 536 (E): C 176.241 176.241 175.437 0.804 RESID 536 (E): CA 57.077 57.077 56.645 0.432 RESID 536 (E): CB 29.832 29.832 30.224 -0.392 RESID 536 (E): H 8.638 8.638 8.330 0.308 RESID 537 (F): N 120.390 120.390 120.647 -0.257 RESID 537 (F): HA 4.641 4.641 4.884 -0.243 RESID 537 (F): C 176.005 176.005 173.780 2.225 RESID 537 (F): CA 57.804 57.804 57.141 0.663 RESID 537 (F): CB 39.450 39.450 40.173 -0.723 RESID 537 (F): H 8.266 8.266 7.763 0.503 RESID 538 (S): N 117.148 117.148 115.842 1.306 RESID 538 (S): HA 4.399 4.399 4.976 -0.577 RESID 538 (S): C 174.167 174.167 172.406 1.761 RESID 538 (S): CA 58.437 58.437 57.605 0.833 RESID 538 (S): CB 63.956 63.956 65.533 -1.577 RESID 538 (S): H 8.194 8.194 8.976 -0.782 RESID 539 (D): N 122.404 122.404 120.739 1.665 RESID 539 (D): HA 4.586 4.586 5.284 -0.698 RESID 539 (D): C 176.496 176.496 174.677 1.819 RESID 539 (D): CA 54.471 54.471 53.334 1.137 RESID 539 (D): CB 41.021 41.021 42.363 -1.342 RESID 539 (D): H 8.333 8.333 8.791 -0.458 RESID 540 (R): N 121.337 121.337 119.939 1.398 RESID 540 (R): HA 4.363 4.363 4.622 -0.259 RESID 540 (R): C 176.889 176.889 175.599 1.290 RESID 540 (R): CA 56.406 56.406 55.843 0.563 RESID 540 (R): CB 30.365 30.365 31.640 -1.275 RESID 540 (R): H 8.293 8.293 8.373 -0.080 RESID 541 (S): N 116.606 116.606 117.255 -0.649 RESID 541 (S): HA 4.319 4.319 4.631 -0.312 RESID 541 (S): C 175.060 175.060 175.058 0.002 RESID 541 (S): CA 59.655 59.655 57.599 2.056 RESID 541 (S): CB 63.417 63.417 64.366 -0.949 RESID 541 (S): H 8.369 8.369 8.367 0.002 RESID 542 (N): N 120.759 120.759 119.965 0.794 RESID 542 (N): HA 4.700 4.700 4.548 0.152 RESID 542 (N): C 175.903 175.903 176.503 -0.600 RESID 542 (N): CA 53.788 53.788 54.144 -0.356 RESID 542 (N): CB 38.728 38.728 38.291 0.437 RESID 542 (N): H 8.451 8.451 8.827 -0.376 RESID 543 (E): N 120.886 120.886 120.498 0.388 RESID 543 (E): HA 3.991 3.991 3.994 -0.003 RESID 543 (E): C 177.658 177.658 178.006 -0.348 RESID 543 (E): CA 58.789 58.789 58.847 -0.058 RESID 543 (E): CB 29.754 29.754 28.705 1.049 RESID 543 (E): H 8.257 8.257 8.756 -0.499 RESID 544 (L): N 119.978 119.978 117.685 2.293 RESID 544 (L): HA 4.087 4.087 4.098 -0.011 RESID 544 (L): C 179.340 179.340 178.793 0.547 RESID 544 (L): CA 57.198 57.198 57.522 -0.324 RESID 544 (L): CB 41.611 41.611 41.500 0.111 RESID 544 (L): H 8.104 8.104 7.690 0.414 RESID 545 (E): N 120.432 120.432 119.482 0.950 RESID 545 (E): HA 4.060 4.060 4.117 -0.057 RESID 545 (E): C 178.371 178.371 177.810 0.561 RESID 545 (E): CA 58.243 58.243 58.958 -0.715 RESID 545 (E): CB 29.565 29.565 29.682 -0.117 RESID 545 (E): H 7.995 7.995 7.777 0.218 RESID 546 (I): N 119.751 119.751 117.831 1.920 RESID 546 (I): HA 3.624 3.624 3.790 -0.166 RESID 546 (I): C 178.857 178.857 178.351 0.506 RESID 546 (I): CA 63.839 63.839 63.508 0.331 RESID 546 (I): CB 37.654 37.654 37.193 0.461 RESID 546 (I): H 7.828 7.828 7.138 0.690 RESID 547 (R): N 120.304 120.304 119.345 0.959 RESID 547 (R): HA 4.357 4.357 4.170 0.187 RESID 547 (R): C 176.842 176.842 178.586 -1.744 RESID 547 (R): CA 57.875 57.875 59.144 -1.269 RESID 547 (R): CB 30.460 30.460 30.133 0.327 RESID 547 (R): H 8.313 8.313 7.722 0.591 RESID 548 (G): N 104.777 104.777 104.795 -0.018 RESID 548 (G): C 175.105 175.105 174.823 0.282 RESID 548 (G): CA 45.460 45.460 45.008 0.452 RESID 548 (G): H 7.823 7.823 7.688 0.135 RESID 549 (K): N 122.134 122.134 121.123 1.011 RESID 549 (K): HA 4.377 4.377 4.342 0.035 RESID 549 (K): C 175.156 175.156 175.174 -0.018 RESID 549 (K): CA 57.373 57.373 56.986 0.387 RESID 549 (K): CB 32.147 32.147 33.226 -1.079 RESID 549 (K): H 7.257 7.257 7.457 -0.200 RESID 550 (Y): N 117.482 117.482 115.132 2.350 RESID 550 (Y): HA 5.758 5.758 5.633 0.125 RESID 550 (Y): C 174.650 174.650 173.934 0.716 RESID 550 (Y): CA 56.030 56.030 56.676 -0.646 RESID 550 (Y): CB 42.227 42.227 41.568 0.659 RESID 550 (Y): H 8.108 8.108 7.855 0.253 RESID 551 (V): N 117.964 117.964 118.475 -0.511 RESID 551 (V): HA 4.459 4.459 4.388 0.071 RESID 551 (V): C 174.974 174.974 174.609 0.365 RESID 551 (V): CA 60.038 60.038 61.438 -1.400 RESID 551 (V): CB 36.793 36.793 37.186 -0.393 RESID 551 (V): H 8.549 8.549 8.540 0.009 RESID 552 (V): N 126.679 126.679 125.462 1.217 RESID 552 (V): HA 4.159 4.159 4.236 -0.077 RESID 552 (V): C 175.545 175.545 174.570 0.975 RESID 552 (V): CA 63.152 63.152 62.842 0.310 RESID 552 (V): CB 31.958 31.958 32.912 -0.954 RESID 552 (V): H 8.642 8.642 8.624 0.018 RESID 553 (V): N 129.744 129.744 128.728 1.016 RESID 553 (V): HA 2.459 2.459 3.944 -1.485 RESID 553 (V): CA 61.168 61.168 58.782 2.386 RESID 553 (V): CB 31.384 31.384 32.645 -1.261 RESID 553 (V): H 8.341 8.341 8.074 0.267 RESID 554 (P): HA 4.388 4.388 4.492 -0.104 RESID 554 (P): C 178.374 178.374 177.130 1.244 RESID 554 (P): CA 62.576 62.576 62.374 0.202 RESID 554 (P): CB 32.755 32.755 32.779 -0.023 RESID 555 (E): N 122.440 122.440 122.226 0.214 RESID 555 (E): HA 4.054 4.054 3.998 0.056 RESID 555 (E): C 176.757 176.757 178.534 -1.777 RESID 555 (E): CA 58.501 58.501 59.603 -1.102 RESID 555 (E): CB 29.413 29.413 29.279 0.134 RESID 555 (E): H 8.904 8.904 8.895 0.009 RESID 556 (T): N 104.703 104.703 108.135 -3.432 RESID 556 (T): HA 4.152 4.152 4.171 -0.019 RESID 556 (T): C 175.161 175.161 175.624 -0.463 RESID 556 (T): CA 61.379 61.379 63.673 -2.295 RESID 556 (T): CB 68.976 68.976 68.491 0.485 RESID 556 (T): H 7.160 7.160 8.069 -0.909 RESID 557 (S): N 116.705 116.705 116.462 0.243 RESID 557 (S): HA 4.529 4.529 4.263 0.266 RESID 557 (S): C 175.325 175.325 175.527 -0.202 RESID 557 (S): CA 58.036 58.036 60.043 -2.007 RESID 557 (S): CB 63.214 63.214 63.853 -0.639 RESID 557 (S): H 7.405 7.405 7.718 -0.313 RESID 558 (Q): N 127.356 127.356 121.228 6.128 RESID 558 (Q): HA 4.169 4.169 3.931 0.238 RESID 558 (Q): C 176.491 176.491 176.005 0.486 RESID 558 (Q): CA 57.594 57.594 58.594 -1.000 RESID 558 (Q): CB 28.773 28.773 27.212 1.562 RESID 558 (Q): H 8.915 8.915 7.933 0.982 RESID 559 (D): N 116.840 116.840 118.541 -1.701 RESID 559 (D): HA 4.485 4.485 4.805 -0.320 RESID 559 (D): C 175.554 175.554 175.947 -0.393 RESID 559 (D): CA 53.203 53.203 53.623 -0.420 RESID 559 (D): CB 40.526 40.526 41.479 -0.953 RESID 559 (D): H 8.275 8.275 8.256 0.019 RESID 560 (M): N 112.866 112.866 115.074 -2.208 RESID 560 (M): HA 3.899 3.899 3.721 0.178 RESID 560 (M): C 175.044 175.044 174.316 0.728 RESID 560 (M): CA 56.400 56.400 56.057 0.343 RESID 560 (M): CB 30.933 30.933 29.885 1.048 RESID 560 (M): H 7.935 7.935 7.532 0.403 RESID 561 (A): N 122.207 122.207 120.097 2.110 RESID 561 (A): HA 5.911 5.911 5.903 0.008 RESID 561 (A): C 176.577 176.577 175.757 0.820 RESID 561 (A): CA 50.977 50.977 51.585 -0.608 RESID 561 (A): CB 23.287 23.287 22.252 1.035 RESID 561 (A): H 7.910 7.910 7.837 0.073 RESID 562 (F): N 117.027 117.027 122.936 -5.909 RESID 562 (F): HA 4.636 4.636 4.794 -0.158 RESID 562 (F): C 170.988 170.988 173.040 -2.052 RESID 562 (F): CA 56.230 56.230 56.852 -0.622 RESID 562 (F): CB 41.046 41.046 43.335 -2.289 RESID 562 (F): H 8.075 8.075 8.533 -0.458 RESID 563 (K): N 120.420 120.420 125.651 -5.231 RESID 563 (K): HA 4.500 4.500 4.437 0.063 RESID 563 (K): C 176.093 176.093 175.144 0.949 RESID 563 (K): CA 53.802 53.802 54.948 -1.146 RESID 563 (K): CB 33.679 33.679 32.526 1.153 RESID 563 (K): H 8.392 8.392 7.058 1.334 RESID 564 (X): N 132.535 132.535 10007.700 -9875.170 RESID 564 (X): HA 4.639 4.639 9999.000 -9994.360 RESID 564 (X): C 175.820 175.820 9998.170 -9822.350 RESID 564 (X): CA 57.545 57.545 9995.990 -9938.450 RESID 564 (X): CB 30.650 30.650 9998.480 -9967.830 RESID 564 (X): H 8.456 8.456 9999.320 -9990.860 RESID 565 (P): HA 4.380 4.380 4.357 0.023 RESID 565 (P): C 177.300 177.300 176.871 0.429 RESID 565 (P): CA 64.393 64.393 64.837 -0.444 RESID 565 (P): CB 33.005 33.005 31.685 1.320 RESID 566 (I): N 118.529 118.529 119.699 -1.170 RESID 566 (I): HA 4.131 4.131 4.002 0.129 RESID 566 (I): C 176.361 176.361 177.563 -1.202 RESID 566 (I): CA 63.699 63.699 63.580 0.119 RESID 566 (I): CB 38.797 38.797 38.598 0.199 RESID 566 (I): H 8.528 8.528 8.241 0.287 RESID 567 (X): N 116.646 116.646 9993.960 -9877.310 RESID 567 (X): HA 4.932 4.932 9999.380 -9994.450 RESID 567 (X): C 176.175 176.175 9999.160 -9822.990 RESID 567 (X): CA 58.801 58.801 9997.130 -9938.330 RESID 567 (X): CB 31.243 31.243 10000.800 -9969.560 RESID 567 (X): H 7.770 7.770 9998.620 -9990.850 RESID 568 (K): N 116.867 116.867 119.926 -3.059 RESID 568 (K): HA 4.015 4.015 4.015 0.000 RESID 568 (K): C 175.290 175.290 175.220 0.070 RESID 568 (K): CA 57.874 57.874 57.454 0.420 RESID 568 (K): CB 28.635 28.635 29.902 -1.267 RESID 568 (K): H 8.038 8.038 8.220 -0.182 RESID 569 (E): N 120.683 120.683 118.387 2.296 RESID 569 (E): HA 4.472 4.472 4.597 -0.125 RESID 569 (E): C 175.851 175.851 175.944 -0.093 RESID 569 (E): CA 56.201 56.201 54.713 1.488 RESID 569 (E): CB 31.343 31.343 32.586 -1.243 RESID 569 (E): H 8.380 8.380 7.709 0.671 RESID 570 (T): N 118.082 118.082 120.458 -2.376 RESID 570 (T): HA 4.378 4.378 4.572 -0.194 RESID 570 (T): C 174.070 174.070 174.253 -0.183 RESID 570 (T): CA 63.174 63.174 62.961 0.213 RESID 570 (T): CB 69.853 69.853 69.281 0.571 RESID 570 (T): H 8.565 8.565 8.585 -0.020 RESID 571 (V): N 132.533 132.533 128.080 4.453 RESID 571 (V): HA 3.871 3.871 4.511 -0.640 RESID 571 (V): C 174.198 174.198 174.738 -0.540 RESID 571 (V): CA 62.070 62.070 60.936 1.134 RESID 571 (V): CB 31.930 31.930 33.721 -1.791 RESID 571 (V): H 8.740 8.740 8.930 -0.190 RESID 572 (T): N 116.229 116.229 119.646 -3.417 RESID 572 (T): HA 5.243 5.243 5.485 -0.242 RESID 572 (T): C 175.803 175.803 175.166 0.637 RESID 572 (T): CA 60.095 60.095 59.993 0.102 RESID 572 (T): CB 70.889 70.889 71.885 -0.996 RESID 572 (T): H 8.089 8.089 8.242 -0.153 RESID 573 (G): N 110.544 110.544 111.094 -0.550 RESID 573 (G): C 172.769 172.769 173.874 -1.105 RESID 573 (G): CA 46.434 46.434 44.600 1.834 RESID 573 (G): H 8.871 8.871 8.552 0.319 RESID 574 (V): N 120.833 120.833 119.329 1.504 RESID 574 (V): HA 4.827 4.827 4.637 0.190 RESID 574 (V): C 173.472 173.472 174.233 -0.761 RESID 574 (V): CA 60.001 60.001 59.827 0.174 RESID 574 (V): CB 35.639 35.639 35.561 0.078 RESID 574 (V): H 9.473 9.473 8.816 0.657 RESID 575 (Y): N 126.796 126.796 126.449 0.347 RESID 575 (Y): HA 3.561 3.561 4.884 -1.323 RESID 575 (Y): C 174.622 174.622 174.788 -0.166 RESID 575 (Y): CA 58.232 58.232 57.780 0.452 RESID 575 (Y): CB 37.264 37.264 38.438 -1.174 RESID 575 (Y): H 8.410 8.410 8.910 -0.500 RESID 576 (D): N 130.548 130.548 128.867 1.681 RESID 576 (D): HA 4.430 4.430 4.431 -0.001 RESID 576 (D): C 174.399 174.399 175.607 -1.208 RESID 576 (D): CA 52.509 52.509 51.908 0.601 RESID 576 (D): CB 42.012 42.012 42.325 -0.313 RESID 576 (D): H 8.228 8.228 8.755 -0.527 RESID 577 (E): N 125.178 125.178 126.035 -0.857 RESID 577 (E): HA 3.579 3.579 3.774 -0.195 RESID 577 (E): C 178.103 178.103 177.102 1.001 RESID 577 (E): CA 58.707 58.707 57.843 0.864 RESID 577 (E): CB 29.510 29.510 28.695 0.815 RESID 577 (E): H 8.480 8.480 8.398 0.082 RESID 578 (E): N 117.933 117.933 119.864 -1.931 RESID 578 (E): HA 3.969 3.969 4.203 -0.234 RESID 578 (E): C 177.632 177.632 178.125 -0.493 RESID 578 (E): CA 59.039 59.039 57.691 1.348 RESID 578 (E): CB 29.386 29.386 29.644 -0.258 RESID 578 (E): H 8.126 8.126 8.105 0.021 RESID 579 (S): N 111.483 111.483 113.528 -2.045 RESID 579 (S): HA 4.343 4.343 4.380 -0.037 RESID 579 (S): C 176.070 176.070 175.363 0.707 RESID 579 (S): CA 58.557 58.557 58.845 -0.288 RESID 579 (S): CB 64.809 64.809 64.244 0.565 RESID 579 (S): H 7.510 7.510 8.235 -0.725 RESID 580 (G): N 113.307 113.307 107.658 5.649 RESID 580 (G): C 173.600 173.600 173.910 -0.310 RESID 580 (G): CA 46.106 46.106 45.193 0.913 RESID 580 (G): H 8.196 8.196 7.874 0.322 RESID 581 (E): N 116.623 116.623 118.018 -1.395 RESID 581 (E): HA 4.705 4.705 4.444 0.261 RESID 581 (E): C 174.750 174.750 174.678 0.072 RESID 581 (E): CA 53.869 53.869 53.820 0.049 RESID 581 (E): CB 32.610 32.610 33.121 -0.511 RESID 581 (E): H 6.994 6.994 7.571 -0.577 RESID 582 (W): N 122.364 122.364 118.822 3.542 RESID 582 (W): HA 4.801 4.801 5.256 -0.455 RESID 582 (W): C 176.750 176.750 176.210 0.540 RESID 582 (W): CA 57.033 57.033 56.953 0.080 RESID 582 (W): CB 28.857 28.857 30.688 -1.831 RESID 582 (W): H 8.841 8.841 8.372 0.469 RESID 583 (V): N 115.147 115.147 119.757 -4.610 RESID 583 (V): HA 5.116 5.116 5.115 0.001 RESID 583 (V): C 175.063 175.063 174.275 0.788 RESID 583 (V): CA 59.398 59.398 60.180 -0.782 RESID 583 (V): CB 36.769 36.769 36.918 -0.149 RESID 583 (V): H 9.440 9.440 9.297 0.143 RESID 584 (W): N 123.710 123.710 126.072 -2.362 RESID 584 (W): HA 5.250 5.250 5.216 0.034 RESID 584 (W): C 176.436 176.436 175.130 1.306 RESID 584 (W): CA 54.401 54.401 54.804 -0.403 RESID 584 (W): CB 28.443 28.443 30.658 -2.215 RESID 584 (W): H 9.295 9.295 9.371 -0.076 RESID 585 (K): N 122.031 122.031 126.127 -4.096 RESID 585 (K): HA 4.563 4.563 4.472 0.091 RESID 585 (K): C 178.886 178.886 177.541 1.345 RESID 585 (K): CA 56.313 56.313 56.963 -0.650 RESID 585 (K): CB 33.433 33.433 33.701 -0.268 RESID 585 (K): H 8.689 8.689 8.905 -0.216 RESID 586 (N): N 123.634 123.634 119.853 3.781 RESID 586 (N): HA 4.903 4.903 4.459 0.444 RESID 586 (N): C 176.043 176.043 174.067 1.976 RESID 586 (N): CA 54.702 54.702 54.569 0.133 RESID 586 (N): CB 37.052 37.052 36.889 0.163 RESID 586 (N): H 8.830 8.830 8.951 -0.121 RESID 587 (T): N 114.536 114.536 114.252 0.284 RESID 587 (T): HA 5.482 5.482 5.214 0.268 RESID 587 (T): C 171.882 171.882 173.329 -1.447 RESID 587 (T): CA 63.252 63.252 61.769 1.483 RESID 587 (T): CB 73.106 73.106 72.254 0.852 RESID 587 (T): H 8.179 8.179 7.900 0.279 RESID 588 (I): N 120.751 120.751 121.272 -0.521 RESID 588 (I): HA 4.431 4.431 4.510 -0.079 RESID 588 (I): C 171.550 171.550 172.923 -1.373 RESID 588 (I): CA 58.960 58.960 59.502 -0.542 RESID 588 (I): CB 43.352 43.352 41.738 1.614 RESID 588 (I): H 8.984 8.984 9.161 -0.177 RESID 589 (E): N 125.535 125.535 128.620 -3.085 RESID 589 (E): HA 4.811 4.811 5.028 -0.217 RESID 589 (E): C 175.587 175.587 174.623 0.964 RESID 589 (E): CA 54.161 54.161 53.956 0.205 RESID 589 (E): CB 31.623 31.623 31.529 0.094 RESID 589 (E): H 8.337 8.337 8.255 0.082 RESID 590 (V): N 126.684 126.684 123.816 2.868 RESID 590 (V): HA 3.987 3.987 4.352 -0.365 RESID 590 (V): C 176.078 176.078 175.467 0.611 RESID 590 (V): CA 61.574 61.574 61.299 0.275 RESID 590 (V): CB 33.828 33.828 35.416 -1.589 RESID 590 (V): H 9.013 9.013 8.790 0.223 RESID 591 (N): N 127.075 127.075 126.678 0.397 RESID 591 (N): HA 4.303 4.303 4.361 -0.058 RESID 591 (N): C 175.223 175.223 175.620 -0.397 RESID 591 (N): CA 54.048 54.048 54.455 -0.407 RESID 591 (N): CB 37.769 37.769 38.399 -0.630 RESID 591 (N): H 9.347 9.347 9.517 -0.170 RESID 592 (G): N 104.628 104.628 104.946 -0.318 RESID 592 (G): C 172.842 172.842 174.070 -1.228 RESID 592 (G): CA 45.281 45.281 45.280 0.001 RESID 592 (G): H 8.990 8.990 8.248 0.742 RESID 593 (K): N 120.387 120.387 121.105 -0.718 RESID 593 (K): HA 4.187 4.187 4.532 -0.345 RESID 593 (K): C 173.344 173.344 175.769 -2.425 RESID 593 (K): CA 54.139 54.139 55.679 -1.540 RESID 593 (K): CB 34.946 34.946 33.852 1.095 RESID 593 (K): H 7.485 7.485 7.938 -0.453 RESID 594 (Y): N 119.730 119.730 119.892 -0.162 RESID 594 (Y): HA 4.831 4.831 4.955 -0.124 RESID 594 (Y): C 173.851 173.851 175.818 -1.967 RESID 594 (Y): CA 56.928 56.928 57.682 -0.754 RESID 594 (Y): CB 37.574 37.574 41.414 -3.840 RESID 594 (Y): H 7.092 7.092 8.485 -1.393 RESID 595 (F): N 116.435 116.435 117.405 -0.970 RESID 595 (F): HA 5.038 5.038 4.757 0.281 RESID 595 (F): C 177.013 177.013 173.995 3.018 RESID 595 (F): CA 55.528 55.528 57.297 -1.769 RESID 595 (F): CB 45.398 45.398 44.193 1.205 RESID 595 (F): H 8.459 8.459 8.901 -0.442 RESID 596 (X): N 118.187 118.187 10001.500 -9883.310 RESID 596 (X): HA 6.064 6.064 9999.560 -9993.500 RESID 596 (X): CA 58.668 58.668 9998.910 -9940.240 RESID 596 (X): CB 32.486 32.486 10000.600 -9968.110 RESID 596 (X): H 9.113 9.113 9999.610 -9990.500 RESID 597 (S): N 118.403 118.403 121.757 -3.354 RESID 597 (S): HA 4.798 4.798 4.244 0.554 RESID 597 (S): C 179.336 179.336 176.542 2.794 RESID 597 (S): CA 60.633 60.633 62.214 -1.581 RESID 597 (S): CB 62.965 62.965 63.428 -0.463 RESID 597 (S): H 8.110 8.110 9.054 -0.944 RESID 598 (T): N 111.927 111.927 115.351 -3.424 RESID 598 (T): HA 3.991 3.991 4.228 -0.237 RESID 598 (T): C 178.244 178.244 176.041 2.203 RESID 598 (T): CA 64.766 64.766 65.102 -0.336 RESID 598 (T): CB 67.467 67.467 68.348 -0.881 RESID 598 (T): H 9.120 9.120 8.504 0.616 RESID 599 (X): N 117.596 117.596 9999.910 -9882.310 RESID 599 (X): HA 4.055 4.055 9999.100 -9995.040 RESID 599 (X): C 177.266 177.266 10001.200 -9823.930 RESID 599 (X): CA 63.602 63.602 10002.200 -9938.600 RESID 599 (X): CB 30.014 30.014 9997.880 -9967.870 RESID 599 (X): H 6.935 6.935 9998.530 -9991.600 RESID 600 (Y): N 119.532 119.532 121.783 -2.251 RESID 600 (Y): HA 3.597 3.597 4.022 -0.425 RESID 600 (Y): C 177.533 177.533 176.911 0.622 RESID 600 (Y): CA 62.134 62.134 61.402 0.732 RESID 600 (Y): CB 39.421 39.421 38.106 1.315 RESID 600 (Y): H 8.396 8.396 8.879 -0.483 RESID 601 (X): N 117.457 117.457 9998.180 -9880.720 RESID 601 (X): HA 4.126 4.126 9998.610 -9994.480 RESID 601 (X): CA 60.119 60.119 10002.000 -9941.880 RESID 601 (X): CB 29.903 29.903 9999.200 -9969.300 RESID 601 (X): H 8.417 8.417 9999.300 -9990.880 RESID 602 (E): N 118.228 118.228 117.908 0.320 RESID 602 (E): HA 4.081 4.081 4.085 -0.004 RESID 602 (E): C 177.912 177.912 177.647 0.265 RESID 602 (E): CA 58.160 58.160 57.836 0.324 RESID 602 (E): CB 29.733 29.733 29.709 0.024 RESID 602 (E): H 8.094 8.094 7.913 0.181 RESID 603 (T): N 111.252 111.252 112.248 -0.996 RESID 603 (T): HA 4.265 4.265 4.332 -0.067 RESID 603 (T): C 175.279 175.279 174.666 0.613 RESID 603 (T): CA 63.116 63.116 62.000 1.116 RESID 603 (T): CB 69.801 69.801 69.993 -0.191 RESID 603 (T): H 7.578 7.578 7.321 0.257 RESID 604 (S): N 117.291 117.291 116.155 1.136 RESID 604 (S): HA 4.221 4.221 3.188 1.033 RESID 604 (S): C 174.838 174.838 173.717 1.121 RESID 604 (S): CA 59.105 59.105 58.783 0.322 RESID 604 (S): CB 63.387 63.387 61.676 1.710 RESID 604 (S): H 7.849 7.849 7.908 -0.059 RESID 605 (Q): N 120.747 120.747 119.468 1.279 RESID 605 (Q): C 175.801 175.801 177.085 -1.284 RESID 605 (Q): CA 56.080 56.080 56.399 -0.319 RESID 605 (Q): CB 28.926 28.926 28.995 -0.069 RESID 605 (Q): H 7.971 7.971 7.774 0.197 N HA C CA CB H RESID 536 (E): 0.742 -0.233 0.804 0.432 -0.392 0.308 RESID 537 (F): -0.257 -0.243 2.225 0.663 -0.723 0.503 RESID 538 (S): 1.306 -0.577 1.761 0.833 -1.577 -0.782 RESID 539 (D): 1.665 -0.698 1.819 1.137 -1.342 -0.458 RESID 540 (R): 1.398 -0.259 1.290 0.563 -1.275 -0.080 RESID 541 (S): -0.649 -0.312 0.002 2.056 -0.949 0.002 RESID 542 (N): 0.794 0.152 -0.600 -0.356 0.437 -0.376 RESID 543 (E): 0.388 -0.003 -0.348 -0.058 1.049 -0.499 RESID 544 (L): 2.293 -0.011 0.547 -0.324 0.111 0.414 RESID 545 (E): 0.950 -0.057 0.561 -0.715 -0.117 0.218 RESID 546 (I): 1.920 -0.166 0.506 0.331 0.461 0.690 RESID 547 (R): 0.959 0.187 -1.744 -1.269 0.327 0.591 RESID 548 (G): -0.018 ----- 0.282 0.452 ----- 0.135 RESID 549 (K): 1.011 0.035 -0.018 0.387 -1.079 -0.200 RESID 550 (Y): 2.350 0.125 0.716 -0.646 0.659 0.253 RESID 551 (V): -0.511 0.071 0.365 -1.400 -0.393 0.009 RESID 552 (V): 1.217 -0.077 0.975 0.310 -0.954 0.018 RESID 553 (V): 1.016 -1.485 ----- 2.386 -1.261 0.267 RESID 554 (P): ----- -0.104 1.244 0.202 -0.023 ----- RESID 555 (E): 0.214 0.056 -1.777 -1.102 0.134 0.009 RESID 556 (T): -3.432 -0.019 -0.463 -2.295 0.485 -0.909 RESID 557 (S): 0.243 0.266 -0.202 -2.007 -0.639 -0.313 RESID 558 (Q): 6.128 0.238 0.486 -1.000 1.562 0.982 RESID 559 (D): -1.701 -0.320 -0.393 -0.420 -0.953 0.019 RESID 560 (M): -2.208 0.178 0.728 0.343 1.048 0.403 RESID 561 (A): 2.110 0.008 0.820 -0.608 1.035 0.073 RESID 562 (F): -5.909 -0.158 -2.052 -0.622 -2.289 -0.458 RESID 563 (K): -5.231 0.063 0.949 -1.146 1.153 1.334 RESID 564 (X): -9875.170 -9994.360 -9822.350 -9938.450 -9967.830 -9990.860 RESID 565 (P): ----- 0.023 0.429 -0.444 1.320 ----- RESID 566 (I): -1.170 0.129 -1.202 0.119 0.199 0.287 RESID 567 (X): -9877.310 -9994.450 -9822.990 -9938.330 -9969.560 -9990.850 RESID 568 (K): -3.059 0.000 0.070 0.420 -1.267 -0.182 RESID 569 (E): 2.296 -0.125 -0.093 1.488 -1.243 0.671 RESID 570 (T): -2.376 -0.194 -0.183 0.213 0.571 -0.020 RESID 571 (V): 4.453 -0.640 -0.540 1.134 -1.791 -0.190 RESID 572 (T): -3.417 -0.242 0.637 0.102 -0.996 -0.153 RESID 573 (G): -0.550 ----- -1.105 1.834 ----- 0.319 RESID 574 (V): 1.504 0.190 -0.761 0.174 0.078 0.657 RESID 575 (Y): 0.347 -1.323 -0.166 0.452 -1.174 -0.500 RESID 576 (D): 1.681 -0.001 -1.208 0.601 -0.313 -0.527 RESID 577 (E): -0.857 -0.195 1.001 0.864 0.815 0.082 RESID 578 (E): -1.931 -0.234 -0.493 1.348 -0.258 0.021 RESID 579 (S): -2.045 -0.037 0.707 -0.288 0.565 -0.725 RESID 580 (G): 5.649 ----- -0.310 0.913 ----- 0.322 RESID 581 (E): -1.395 0.261 0.072 0.049 -0.511 -0.577 RESID 582 (W): 3.542 -0.455 0.540 0.080 -1.831 0.469 RESID 583 (V): -4.610 0.001 0.788 -0.782 -0.149 0.143 RESID 584 (W): -2.362 0.034 1.306 -0.403 -2.215 -0.076 RESID 585 (K): -4.096 0.091 1.345 -0.650 -0.268 -0.216 RESID 586 (N): 3.781 0.444 1.976 0.133 0.163 -0.121 RESID 587 (T): 0.284 0.268 -1.447 1.483 0.852 0.279 RESID 588 (I): -0.521 -0.079 -1.373 -0.542 1.614 -0.177 RESID 589 (E): -3.085 -0.217 0.964 0.205 0.094 0.082 RESID 590 (V): 2.868 -0.365 0.611 0.275 -1.589 0.223 RESID 591 (N): 0.397 -0.058 -0.397 -0.407 -0.630 -0.170 RESID 592 (G): -0.318 ----- -1.228 0.001 ----- 0.742 RESID 593 (K): -0.718 -0.345 -2.425 -1.540 1.095 -0.453 RESID 594 (Y): -0.162 -0.124 -1.967 -0.754 -3.840 -1.393 RESID 595 (F): -0.970 0.281 3.018 -1.769 1.205 -0.442 RESID 596 (X): -9883.310 -9993.500 ----- -9940.240 -9968.110 -9990.500 RESID 597 (S): -3.354 0.554 2.794 -1.581 -0.463 -0.944 RESID 598 (T): -3.424 -0.237 2.203 -0.336 -0.881 0.616 RESID 599 (X): -9882.310 -9995.040 -9823.930 -9938.600 -9967.870 -9991.600 RESID 600 (Y): -2.251 -0.425 0.622 0.732 1.315 -0.483 RESID 601 (X): -9880.720 -9994.480 ----- -9941.880 -9969.300 -9990.880 RESID 602 (E): 0.320 -0.004 0.265 0.324 0.024 0.181 RESID 603 (T): -0.996 -0.067 0.613 1.116 -0.191 0.257 RESID 604 (S): 1.136 1.033 1.121 0.322 1.710 -0.059 RESID 605 (Q): 1.279 ----- -1.284 -0.319 -0.069 0.197 DATA CS_STAT_INFO N RMS: 2679.029 ppm Count: 68 Average Difference: 726.561 +/- 2597.797 ppm DATA CS_STAT_INFO HA RMS: 2597.912 ppm Count: 74 Average Difference: 675.369 +/- 2525.713 ppm DATA CS_STAT_INFO C RMS: 2063.262 ppm Count: 68 Average Difference: 433.149 +/- 2032.282 ppm DATA CS_STAT_INFO CA RMS: 2637.669 ppm Count: 71 Average Difference: 699.949 +/- 2561.203 ppm DATA CS_STAT_INFO CB RMS: 2723.196 ppm Count: 67 Average Difference: 744.140 +/- 2639.322 ppm DATA CS_STAT_INFO HN RMS: 2709.174 ppm Count: 68 Average Difference: 734.623 +/- 2627.059 ppm