NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 546 D 4.5977 8.2227 120.5293 54.5179 43.0601 177.1605 547 V 3.3806 7.9544 116.9777 65.5758 31.5597 175.4488 548 L 4.0435 8.3752 120.1654 57.9572 42.4918 177.9825 549 A 4.0195 7.7760 119.7113 53.7163 18.7141 177.4073 550 G 3.7664 7.7770 102.6742 45.1091 0.0000 173.6805 551 L 4.6588 7.6502 121.1594 54.4467 42.1309 176.6028 552 T 4.1367 9.2801 120.0719 62.6872 69.6456 175.5099 553 A 3.9638 8.7549 126.6525 55.8799 18.1334 180.5357 554 R 3.9005 7.9220 115.7546 59.3846 30.3021 179.0193 555 E 3.8957 8.2352 118.1949 59.3143 29.5996 179.1837 556 A 3.9332 7.8694 120.3213 54.7437 18.5359 179.5696 557 K 3.8716 7.8454 117.8932 59.9096 32.3563 179.6579 558 V 3.7564 8.0181 112.6748 64.0690 31.3195 178.6017 559 L 3.9515 7.7824 119.0525 57.6979 41.3390 178.9441 560 R 4.4097 7.4343 113.0622 56.7022 29.6154 177.4776 561 M 4.2738 7.7443 119.0134 57.6299 32.6734 177.6662 562 R 4.3247 8.4244 117.1490 57.8353 31.3645 177.9299 563 F 4.1673 8.4760 115.5086 58.1097 39.4880 176.8095 564 G 3.9591 8.4135 108.1246 45.0856 0.0000 172.9916 565 I 4.1406 7.5188 121.2922 59.9609 38.0425 174.7111 566 D 4.7286 8.6115 126.1974 53.4606 39.9225 175.9657 567 M 4.5819 8.2087 124.9763 54.8704 32.0411 174.2866 568 N 4.3964 8.5952 127.2472 54.3086 43.3276 174.6891 569 T 4.1969 7.9671 107.4215 60.5238 69.8627 173.3423 570 D 4.3760 8.3312 121.6080 54.6615 41.0943 175.8005 571 Y 4.3759 8.5318 120.9549 56.2841 40.3336 175.5857 572 T 4.5882 8.1712 121.3328 62.6573 72.4319 177.6448 573 L 3.3761 7.5404 122.5096 56.9697 42.7132 178.7326 574 E 4.0477 7.8579 116.7369 59.1776 29.5895 179.2130 575 E 4.0072 8.1209 118.4034 59.2368 29.6957 178.9677 576 V 3.8645 8.2212 118.6175 66.1530 31.2973 177.9347 577 G 3.8300 8.3159 105.3185 48.2954 0.0000 175.7843 578 K 4.1995 8.2304 121.4951 58.7506 31.9789 179.4092 579 Q 4.0901 8.6458 120.4358 58.7437 28.9205 177.9980 580 F 3.7596 8.8454 122.0209 62.3693 39.5006 177.2362 581 D 4.2473 7.9857 114.9637 56.9396 41.5584 178.8860 582 V 3.5500 8.2680 118.5655 66.4745 31.6269 178.1847 583 T 3.8159 7.8357 114.4383 66.8189 68.6613 176.2014 584 R 3.8863 8.3237 120.5502 59.4569 30.2416 177.9484 585 E 3.9302 8.3291 119.3140 59.5056 29.4235 178.6495 586 R 3.9407 8.4786 118.9581 59.6583 29.9758 178.5730 587 I 3.8052 7.6786 119.3151 64.3118 36.9916 178.1799 588 R 4.0321 7.8513 118.5013 58.5494 29.6090 178.0888 589 Q 3.9688 8.1674 119.9136 59.1452 29.0709 177.7355 590 I 3.6984 8.0305 121.1689 64.4939 37.0766 177.3940 591 E 3.8400 8.5356 119.9890 59.5545 29.1028 178.5436 592 A 3.9794 7.5022 119.7112 55.6541 18.8764 179.6558 593 K 4.0633 7.8017 114.8808 59.1325 32.0847 179.5582 594 A 4.1206 8.1127 121.3601 54.7074 18.2843 178.8559 595 L 4.2141 7.9804 114.5689 56.0117 41.7326 178.6221 596 R 4.2575 7.3727 117.8979 58.1694 30.5484 178.4475 597 K 4.1993 7.8283 117.2488 58.0228 33.4552 177.4991 598 L 4.3236 7.4305 122.2954 53.9366 40.2933 176.1939 599 R 4.0655 7.7156 120.9189 58.5034 30.9054 177.4834 600 H 4.5345 7.7149 113.8884 54.8638 29.3287 174.5668 601 P 4.6201 0.0000 0.0000 62.3548 29.1410 176.8024 602 S 4.7541 7.9920 122.7862 57.3853 63.5165 175.7225 603 R 4.4706 7.8302 119.6925 55.7957 31.1236 176.9790 604 S 4.3342 8.7454 118.7915 60.2157 63.7427 173.9762 605 E 4.7381 7.6392 117.5280 54.4660 31.8473 173.8898 606 V 4.3418 7.8716 118.6654 60.7445 34.4203 174.1001 607 L 4.5445 8.1514 120.1107 53.4943 41.9441 177.3837 608 R 4.7546 7.9290 133.7729 55.8240 28.3614 177.1835 609 S 4.4750 8.3102 118.7255 60.8941 64.6355 176.1543 610 F 4.1867 7.6083 120.3818 58.6293 38.8917 175.8702 611 L 4.7662 7.1848 120.4559 55.0179 40.7192 176.5484 612 D 4.3575 8.1471 120.4177 55.1805 39.9530 176.4099 *613 D 4.4389 8.4539 117.5790 53.6116 40.5131 176.4279 NUM RES H HA HB HB2 HB3 HD1 HD2 HD21 HD22 HD3 HE HE1 HE2 HE21 HE22 HE3 HG HG1 HG12 HG13 HG2 HG3 HZ 546 D 8.22 4.60 0.00 2.79 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 547 V 7.95 3.38 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.00 0.00 0.93 0.00 0.00 548 L 8.38 4.04 0.00 1.66 1.70 0.91 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 549 A 7.78 4.02 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 550 G 7.78 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 551 L 7.65 4.66 0.00 1.69 1.66 0.86 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 552 T 9.28 4.14 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 553 A 8.75 3.96 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 554 R 7.92 3.90 0.00 1.86 1.99 0.00 3.13 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.71 0.00 555 E 8.24 3.90 0.00 2.12 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.29 0.00 556 A 7.87 3.93 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 557 K 7.85 3.87 0.00 1.98 2.03 0.00 1.65 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.48 7.81 558 V 8.02 3.76 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 0.98 0.00 0.00 559 L 7.78 3.95 0.00 1.80 1.58 0.70 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 560 R 7.43 4.41 0.00 1.99 2.18 0.00 3.13 0.00 0.00 3.12 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.54 0.00 561 M 7.74 4.27 0.00 2.08 2.31 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.75 2.58 0.00 562 R 8.42 4.32 0.00 1.90 1.85 0.00 3.21 0.00 0.00 3.21 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.85 0.00 563 F 8.48 4.17 0.00 3.10 3.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 564 G 8.41 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 565 I 7.52 4.14 1.87 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.93 0.92 0.00 0.00 566 D 8.61 4.73 0.00 2.71 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 567 M 8.21 4.58 0.00 1.85 1.98 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.30 2.33 0.00 568 N 8.60 4.40 0.00 2.67 2.81 0.00 0.00 7.29 7.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 569 T 7.97 4.20 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 570 D 8.33 4.38 0.00 2.59 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 571 Y 8.53 4.38 0.00 3.02 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 572 T 8.17 4.59 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.00 0.00 573 L 7.54 3.38 0.00 1.75 1.84 0.93 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 574 E 7.86 4.05 0.00 2.02 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.41 2.40 0.00 575 E 8.12 4.01 0.00 2.16 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.21 0.00 576 V 8.22 3.86 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 1.12 0.00 0.00 577 G 8.32 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 578 K 8.23 4.20 0.00 1.89 1.91 0.00 1.69 0.00 0.00 1.59 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.49 1.61 7.81 579 Q 8.65 4.09 0.00 2.51 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.93 0.00 0.00 0.00 0.00 0.00 2.51 2.43 0.00 580 F 8.85 3.76 0.00 3.35 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 581 D 7.99 4.25 0.00 3.03 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 582 V 8.27 3.55 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 1.00 0.00 0.00 583 T 7.84 3.82 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 584 R 8.32 3.89 0.00 1.85 2.13 0.00 3.18 0.00 0.00 3.25 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.64 0.00 585 E 8.33 3.93 0.00 2.14 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 586 R 8.48 3.94 0.00 2.05 2.18 0.00 3.30 0.00 0.00 3.23 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.85 0.00 587 I 7.68 3.81 2.04 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.76 0.98 0.00 0.00 588 R 7.85 4.03 0.00 1.86 2.06 0.00 3.35 0.00 0.00 3.27 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.63 0.00 589 Q 8.17 3.97 0.00 2.19 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.55 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 590 I 8.03 3.70 2.12 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.83 0.85 0.00 0.00 591 E 8.54 3.84 0.00 2.02 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.37 0.00 592 A 7.50 3.98 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 593 K 7.80 4.06 0.00 1.97 1.84 0.00 1.64 0.00 0.00 1.63 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.59 7.81 594 A 8.11 4.12 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 595 L 7.98 4.21 0.00 1.61 1.72 0.92 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 596 R 7.37 4.26 0.00 2.04 1.96 0.00 3.15 0.00 0.00 3.21 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.87 0.00 597 K 7.83 4.20 0.00 1.81 1.84 0.00 1.71 0.00 0.00 1.60 0.00 0.00 2.99 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.64 7.81 598 L 7.43 4.32 0.00 1.60 1.58 0.93 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 599 R 7.72 4.07 0.00 1.65 1.90 0.00 3.17 0.00 0.00 3.17 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.83 0.00 600 H 7.71 4.53 0.00 3.16 3.20 0.00 5.70 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 601 P 0.00 4.62 0.00 2.05 2.03 0.00 3.65 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 602 S 7.99 4.75 0.00 3.94 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 603 R 7.83 4.47 0.00 1.82 1.92 0.00 3.21 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.60 0.00 604 S 8.75 4.33 0.00 3.98 3.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 605 E 7.64 4.74 0.00 2.06 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.25 0.00 606 V 7.87 4.34 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 0.00 0.93 0.00 0.00 607 L 8.15 4.54 0.00 1.65 1.68 0.93 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 608 R 7.93 4.75 0.00 1.80 1.07 0.00 3.22 0.00 0.00 3.32 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.63 0.00 609 S 8.31 4.47 0.00 3.58 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 610 F 7.61 4.19 0.00 3.10 3.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 611 L 7.18 4.77 0.00 1.60 1.80 1.02 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 612 D 8.15 4.36 0.00 2.81 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *613 D 8.45 4.44 0.00 2.48 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.