NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3078 8.3049 120.3189 55.1123 33.4046 174.5123 2 Q 4.5005 8.1414 121.4699 53.6671 31.8618 173.1878 3 Y 4.7755 9.2919 119.5959 56.0442 42.0929 174.9085 4 K 4.7865 8.7230 122.5114 54.5504 35.1754 175.8453 5 V 4.3380 8.2801 121.2908 61.0833 34.2322 174.3298 6 I 4.3760 8.2731 127.4876 59.7121 39.1321 174.5001 7 L 4.2288 8.4993 124.2472 55.9155 42.8828 176.7215 8 N 4.7991 7.7852 119.3948 51.2485 39.2647 174.7345 9 G 3.5342 8.4091 112.7857 47.3861 0.0000 172.3921 *21 V 3.7726 7.3930 118.2379 62.1897 32.6939 174.6361 22 D 4.4275 8.3855 123.2307 53.9707 42.0328 176.9979 23 A 3.9953 8.7011 129.1119 55.2118 18.5078 179.0565 24 A 3.9359 8.0983 118.9081 55.4325 18.3897 179.8920 25 T 3.7970 7.6542 113.4251 66.7667 68.5763 176.5593 26 F 4.1089 8.0769 122.1722 61.3452 39.3171 176.8781 27 E 3.5735 8.2171 118.0007 59.3092 29.2023 179.5584 28 K 4.0205 7.9465 118.2240 59.5153 32.1632 179.3778 29 V 3.5674 7.9511 118.6740 66.2349 31.4635 178.2992 30 V 3.6381 7.6916 117.7841 65.6887 31.3430 177.9420 31 K 4.0527 8.4722 119.5923 59.6828 32.0215 178.5835 32 Q 3.9866 8.9390 120.2563 58.9422 29.0206 177.8881 33 F 4.0208 8.1818 121.7848 61.4091 39.3286 177.1961 34 F 3.9232 8.3333 116.9162 60.5098 38.7026 177.2494 35 N 4.3951 8.4790 116.2652 56.6842 38.2032 177.0855 36 D 4.5623 8.2453 118.6582 56.2123 40.8390 177.4253 37 N 4.7333 7.0511 114.5853 52.1415 38.8844 175.1920 38 G 3.8498 8.1619 108.3116 45.9624 0.0000 173.6158 39 V 4.3527 7.9521 119.0180 60.7415 33.3384 175.0102 40 D 4.7907 8.2614 126.4242 53.1034 42.4898 175.4840 41 G 3.7694 7.5976 108.7803 45.7538 0.0000 172.2531 42 E 4.5603 8.0750 117.3970 54.2184 33.4509 175.6439 43 W 4.4353 8.6981 121.5596 55.9951 29.2402 176.1597 44 T 4.7014 8.1861 113.4813 59.6407 70.7434 173.6172 45 Y 4.2076 8.3498 120.6918 57.6054 38.7324 175.7244 46 D 4.6522 8.6404 123.9809 53.6597 41.7963 175.7413 47 D 4.3927 8.5391 120.8049 53.9516 41.7993 176.1079 48 A 4.1102 8.5994 128.4881 53.1075 18.8720 176.8702 49 T 4.7610 8.3250 117.5743 61.5346 71.6926 173.8160 50 K 4.6335 8.4753 122.8774 54.9650 35.3515 175.9427 51 T 4.5339 8.3537 119.5904 61.6866 70.6517 174.4532 52 F 4.4065 8.6223 126.8565 57.5017 38.6933 175.0437 53 T 4.1712 7.7113 125.6036 61.6764 68.9752 175.4218 54 V 3.4685 8.1181 127.1575 62.8927 32.0055 175.5070 55 T 3.8933 8.3671 124.5438 64.3694 68.8915 174.3569 56 E 4.1066 8.8493 124.9919 56.9593 29.7374 174.4894 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 1 M 8.30 4.31 0.00 1.59 2.10 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.48 0.00 2 Q 8.14 4.50 0.00 1.98 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.55 6.66 0.00 0.00 0.00 0.00 0.00 2.22 2.39 0.00 3 Y 9.29 4.78 0.00 3.01 2.90 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 4 K 8.72 4.79 0.00 1.75 1.72 0.00 1.71 0.00 0.00 1.66 0.00 0.00 2.90 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.38 1.42 7.81 5 V 8.28 4.34 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 0.24 0.00 0.00 1.05 0.00 0.00 6 I 8.27 4.38 1.82 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 1.39 0.73 0.87 0.00 0.00 7 L 8.50 4.23 0.00 1.45 1.55 0.59 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 8 N 7.79 4.80 0.00 2.63 2.72 0.00 0.00 6.87 7.65 0.00 0.00 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 G 8.41 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 0.00 0.00 0.00 *21 V 7.39 3.77 2.05 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 0.82 0.00 0.00 0.92 0.00 0.00 22 D 8.39 4.43 0.00 2.83 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 A 8.70 4.00 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 24 A 8.10 3.94 1.40 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 0.00 0.00 0.00 25 T 7.65 3.80 4.46 0.00 0.00 0.00 0.00 0.00 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 26 F 8.08 4.11 0.00 3.12 3.13 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 0.00 0.00 0.00 27 E 8.22 3.57 0.00 2.08 1.84 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 1.47 2.04 0.00 28 K 7.95 4.02 0.00 2.00 1.89 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.50 1.48 7.81 29 V 7.95 3.57 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 1.00 0.00 0.00 30 V 7.69 3.64 2.43 0.00 0.00 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 0.45 0.00 0.00 31 K 8.47 4.05 0.00 2.11 2.02 0.00 1.76 0.00 0.00 1.64 0.00 0.00 2.90 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.49 1.45 7.81 32 Q 8.94 3.99 0.00 2.32 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.56 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 33 F 8.18 4.02 0.00 3.21 3.18 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 0.00 0.00 0.00 0.00 34 F 8.33 3.92 0.00 3.31 3.24 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 0.00 35 N 8.48 4.40 0.00 2.92 2.88 0.00 0.00 7.06 7.94 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 36 D 8.25 4.56 0.00 2.56 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 N 7.05 4.73 0.00 2.67 2.64 0.00 0.00 6.99 7.53 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 38 G 8.16 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 V 7.95 4.35 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 1.03 0.00 0.00 40 D 8.26 4.79 0.00 2.67 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.60 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 42 E 8.07 4.56 0.00 1.85 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.24 0.00 43 W 8.70 4.44 0.00 3.22 3.03 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.19 4.70 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 45 Y 8.35 4.21 0.00 3.08 2.98 0.00 0.00 0.00 0.00 0.00 0.00 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 8.64 4.65 0.00 2.77 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 D 8.54 4.39 0.00 2.65 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 48 A 8.60 4.11 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.33 4.76 4.27 0.00 0.00 0.00 0.00 0.00 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 50 K 8.48 4.63 0.00 1.72 1.71 0.00 1.73 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.34 1.44 7.81 51 T 8.35 4.53 4.26 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 1.25 0.00 0.00 52 F 8.62 4.41 0.00 2.98 3.06 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 0.00 0.00 0.00 0.00 53 T 7.71 4.17 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 54 V 8.12 3.47 2.05 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 0.79 0.00 0.00 0.97 0.00 0.00 55 T 8.37 3.89 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 56 E 8.85 4.11 0.00 2.06 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.26 0.00 * Residues marked with a * may have inaccurate shift predictions.