NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.5317 8.3349 115.5528 58.1870 63.8613 173.6532 3 S 4.1682 8.0493 116.9394 58.7377 64.0395 172.9615 4 D 4.7289 9.3869 125.6874 54.0941 43.5285 174.1321 5 Y 5.0456 8.3578 118.3532 56.6884 42.5855 175.1257 6 V 5.2333 8.6547 120.3415 61.1703 35.6388 172.7146 *8 A 4.6523 8.5224 119.6770 52.3955 20.1961 176.8002 9 T 4.7381 8.3684 112.2422 59.7028 71.5157 176.1360 10 K 4.0124 8.4154 121.4541 59.4832 32.0607 178.3096 11 D 4.5245 8.0192 115.2429 53.6770 39.4691 176.4120 12 G 3.9076 7.9267 107.2204 46.5642 0.0000 174.8025 13 R 4.4104 7.9301 121.2711 55.2090 30.4232 176.2961 *15 I 4.1016 8.1092 123.1083 62.0412 38.0635 173.9204 16 L 4.7498 8.5434 128.2912 54.5031 42.7728 175.7456 17 T 4.8967 8.3707 115.9003 60.1794 72.0378 173.2950 18 D 4.6692 8.9539 121.8143 54.5524 41.7192 176.3159 19 G 4.0159 8.8653 112.5689 43.9629 0.0000 170.9943 20 K 2.5091 7.9702 119.3837 55.1970 32.5074 174.6803 21 P 4.3929 0.0000 0.0000 62.6679 32.5228 176.1363 22 E 4.4159 8.9660 123.3868 55.0578 30.5286 174.8334 23 I 4.3657 8.1445 126.0080 60.3425 38.4441 175.3781 24 D 4.7614 8.7010 128.1313 52.3072 41.6564 176.3229 25 D 4.4130 8.7680 126.3120 56.9563 41.1880 178.1121 26 D 4.5328 8.0898 118.3183 56.1946 40.9691 177.0946 27 T 4.3448 7.8711 106.4496 60.5111 70.5831 175.1558 28 G 3.8943 8.5568 110.6550 45.5514 0.0000 172.0980 29 L 4.9587 7.5785 120.0530 52.6511 44.4021 175.4883 30 V 4.8965 8.6432 124.1174 61.3373 33.6388 174.3789 31 S 5.3426 9.1145 123.3441 56.8342 65.3204 172.7289 32 Y 5.2229 8.1410 120.1795 56.3103 41.3604 173.3047 33 H 4.7599 8.7409 115.4712 54.0970 32.2106 175.0445 34 D 4.1804 8.8768 121.7026 57.1106 41.0098 176.1410 *39 A 3.2653 7.5525 119.6664 51.4264 19.6375 174.8923 *41 Q 4.4201 8.1893 115.5662 56.4721 29.8557 174.8915 42 I 4.7577 8.5899 120.9699 59.1487 42.0149 173.9561 43 N 4.8771 8.8975 126.2666 53.3856 39.1722 176.1660 44 R 3.8941 9.1739 123.6936 58.8899 30.4689 178.1377 45 D 4.3562 8.0324 116.3135 57.1126 41.6916 176.1547 46 D 4.5692 8.3075 117.3414 54.1606 41.0988 175.5831 47 V 4.3953 7.2872 120.2877 61.1594 32.3159 175.0353 48 S 4.5311 8.6904 122.7255 60.4633 64.1870 174.8794 49 Q 4.5709 8.1642 117.7943 53.9691 32.6566 174.5633 50 I 4.4195 8.4694 124.3299 59.8449 39.1027 174.8871 51 I 4.3894 8.9576 128.6178 59.4872 39.5483 174.3019 52 E 4.3146 8.7375 128.4949 54.4361 30.6684 175.3743 53 R 4.2413 7.9988 127.7912 55.1494 30.9680 176.8387 54 L 4.4098 8.3624 124.0030 53.9339 42.7780 175.9656 55 E 4.6633 8.3659 121.1122 54.7917 32.0086 174.9430 56 H 4.7687 8.4937 121.8785 54.3591 31.9384 173.2679 57 H 4.5667 8.7897 120.5679 56.1038 28.6785 175.2406 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 2 S 8.33 4.53 0.00 3.95 4.05 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 3 S 8.05 4.17 0.00 3.81 3.53 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 4 D 9.39 4.73 0.00 2.70 2.44 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 5 Y 8.36 5.05 0.00 3.10 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 V 8.65 5.23 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 1.32 0.00 0.00 0.94 0.00 0.00 *8 A 8.52 4.65 1.30 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 9 T 8.37 4.74 4.40 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 1.17 0.00 0.00 10 K 8.42 4.01 0.00 1.79 1.91 0.00 1.69 0.00 0.00 1.93 0.00 0.00 3.07 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.47 1.37 7.81 11 D 8.02 4.52 0.00 2.79 2.77 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 12 G 7.93 3.91 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 13 R 7.93 4.41 0.00 1.87 1.74 0.00 3.17 0.00 0.00 3.18 7.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 *15 I 8.11 4.10 1.66 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 1.00 0.71 0.00 0.00 16 L 8.54 4.75 0.00 1.66 1.61 1.05 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 17 T 8.37 4.90 4.51 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 1.14 0.00 0.00 18 D 8.95 4.67 0.00 2.77 2.68 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 19 G 8.87 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 0.00 0.00 0.00 0.00 20 K 7.97 2.51 0.00 1.00 1.46 0.00 1.67 0.00 0.00 1.60 0.00 0.00 2.75 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.14 0.99 7.81 21 P 0.00 4.39 0.00 1.87 1.88 0.00 3.19 0.00 0.00 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 2.01 0.00 22 E 8.97 4.42 0.00 2.03 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 2.22 2.25 0.00 23 I 8.14 4.37 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.46 0.95 0.00 0.00 24 D 8.70 4.76 0.00 2.75 2.68 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 25 D 8.77 4.41 0.00 2.70 2.72 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 26 D 8.09 4.53 0.00 2.79 2.72 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 27 T 7.87 4.34 4.24 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 1.24 0.00 0.00 28 G 8.56 3.89 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 0.00 0.00 0.00 29 L 7.58 4.96 0.00 1.56 1.58 0.92 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 30 V 8.64 4.90 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 1.00 0.00 0.00 1.00 0.00 0.00 31 S 9.11 5.34 0.00 3.86 3.94 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 32 Y 8.14 5.22 0.00 2.94 2.87 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 33 H 8.74 4.76 0.00 3.14 3.20 0.00 5.81 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 D 8.88 4.18 0.00 2.67 2.77 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 *39 A 7.55 3.27 1.12 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 0.00 0.00 *41 Q 8.19 4.42 0.00 2.10 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.23 6.64 0.00 0.00 0.00 0.00 0.00 2.17 2.36 0.00 42 I 8.59 4.76 2.07 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.46 1.02 0.00 0.00 43 N 8.90 4.88 0.00 2.95 2.74 0.00 0.00 6.76 7.66 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 44 R 9.17 3.89 0.00 1.90 1.94 0.00 3.09 0.00 0.00 3.09 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.57 0.00 45 D 8.03 4.36 0.00 2.68 2.68 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 46 D 8.31 4.57 0.00 2.75 2.67 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 47 V 7.29 4.40 2.06 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 0.77 0.00 0.00 0.88 0.00 0.00 48 S 8.69 4.53 0.00 3.90 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 49 Q 8.16 4.57 0.00 1.91 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.84 6.66 0.00 0.00 0.00 0.00 0.00 2.28 2.33 0.00 50 I 8.47 4.42 1.91 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 1.33 0.40 1.03 0.00 0.00 51 I 8.96 4.39 1.95 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 1.11 1.03 0.89 0.00 0.00 52 E 8.74 4.31 0.00 1.89 1.77 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 1.87 1.47 0.00 53 R 8.00 4.24 0.00 1.68 1.79 0.00 3.14 0.00 0.00 3.14 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.52 0.00 54 L 8.36 4.41 0.00 1.41 1.42 0.90 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.37 4.66 0.00 1.94 1.69 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 2.34 0.00 56 H 8.49 4.77 0.00 3.09 3.15 0.00 5.94 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 H 8.79 4.57 0.00 3.14 3.18 0.00 5.75 0.00 0.00 0.00 0.00 6.91 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.