NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 D 4.5889 8.3493 120.5291 54.2573 41.9920 174.0820 4 S 4.5924 7.8019 112.7327 55.3569 65.1450 169.6976 5 E 3.4434 9.2482 126.0371 56.8489 30.2319 177.7970 6 C 4.7671 8.1261 126.6143 53.2370 45.9469 173.4957 7 P 4.8646 0.0000 0.0000 61.8457 29.3252 174.8554 8 L 4.4757 7.2064 121.2932 54.0087 43.8173 178.3160 9 S 4.1912 8.6807 115.1144 62.1205 62.5579 175.9944 10 H 4.6831 8.0521 114.4379 55.6116 29.7457 173.7968 11 D 4.2459 8.2164 117.1497 55.0508 40.9042 171.9991 12 G 4.4132 7.3866 113.4562 46.4950 0.0000 173.0090 13 Y 5.0300 8.4502 120.6048 56.1317 41.4211 175.9797 14 C 4.5800 8.7074 120.7873 57.3485 38.0621 173.6187 15 L 4.6866 8.6411 125.2117 54.5617 44.0442 175.2624 16 H 3.5087 9.2550 112.3358 57.5347 25.9117 175.2977 17 D 4.5692 7.9103 114.4857 54.0477 40.9663 173.6557 18 G 3.9879 7.5344 104.9478 46.9118 0.0000 173.3452 19 V 4.7297 8.3053 111.7246 59.3877 36.1418 174.5846 20 C 4.6638 8.2696 123.7900 56.7039 42.6805 172.5258 21 M 5.1060 9.6805 122.1820 53.9298 35.1890 172.9123 22 Y 4.7325 8.4339 120.1201 55.7511 41.0807 174.7639 23 I 3.7800 8.0427 128.6385 60.5329 37.5841 176.9752 24 E 3.3670 8.5672 127.6343 58.9007 29.3337 177.8874 25 A 3.8110 7.5314 119.9471 55.8299 18.5879 179.0201 26 L 4.2663 7.2734 114.2134 54.3605 43.0326 177.2692 27 D 4.7624 8.0704 116.7066 51.9735 40.9167 174.0777 28 K 4.8264 7.8746 120.4976 54.7886 37.3394 174.9730 29 Y 5.0877 8.7376 120.2732 57.2745 40.4665 174.3447 30 A 4.6077 9.4086 122.5178 51.9959 23.3299 174.3211 31 C 5.1797 8.7213 115.1213 55.8782 38.1432 174.3706 32 N 4.7729 9.8948 121.3624 51.8967 38.8346 172.8212 33 C 4.6971 8.4835 122.0652 56.1990 39.5980 173.9627 34 V 3.8184 8.3733 122.0567 62.4857 31.9263 175.7200 35 V 3.3541 8.0659 118.1295 63.4033 31.6796 176.5780 36 G 2.8748 8.7475 111.4546 45.0537 0.0000 172.4349 37 Y 4.8511 7.0486 115.5111 55.8052 42.0422 174.4939 38 I 4.5594 9.4369 116.2445 59.2353 41.0065 175.6759 39 G 4.3412 8.6356 105.3541 45.1656 0.0000 174.1941 40 E 3.8928 8.7243 119.9771 59.0823 29.7448 178.1021 41 R 4.3943 8.1239 115.2288 55.8457 30.1281 176.2386 42 C 4.3693 8.0923 113.7330 58.1250 37.8956 174.0522 43 Q 3.9729 8.0132 115.8136 56.9630 28.8685 175.1572 44 Y 5.1037 7.8342 116.7265 55.9946 41.7544 174.8290 45 R 4.1617 8.7760 124.3525 56.1444 30.4417 176.7462 46 D 4.3993 8.5821 123.9960 55.6201 41.3057 177.8783 47 L 3.9964 8.3443 118.6622 56.1075 40.8865 175.4325 48 K 4.3904 7.8123 115.8556 55.6528 35.6887 182.2091 49 W 4.1747 8.3382 134.6663 57.3775 29.8583 176.4022 *50 W 4.6535 7.9886 125.6330 56.5733 28.6313 171.9102 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 3 D 8.35 4.59 0.00 2.64 2.80 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 0.00 0.00 0.00 4 S 7.80 4.59 0.00 3.87 3.98 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 5 E 9.25 3.44 0.00 1.88 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.74 0.00 6 C 8.13 4.77 0.00 3.06 2.85 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 7 P 0.00 4.86 0.00 1.68 1.68 0.00 3.10 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.96 0.00 8 L 7.21 4.48 0.00 1.75 1.79 0.93 0.93 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 9 S 8.68 4.19 0.00 3.90 4.04 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 10 H 8.05 4.68 0.00 3.06 3.30 0.00 6.03 0.00 0.00 0.00 0.00 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 D 8.22 4.25 0.00 2.66 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 7.39 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.45 5.03 0.00 2.67 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 C 8.71 4.58 0.00 2.91 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 L 8.64 4.69 0.00 1.43 1.42 0.77 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 16 H 9.26 3.51 0.00 2.61 1.81 0.00 5.75 0.00 0.00 0.00 0.00 8.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 D 7.91 4.57 0.00 2.78 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 G 7.53 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 0.00 0.00 0.00 19 V 8.31 4.73 2.10 0.00 0.00 0.00 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 0.94 0.00 0.00 20 C 8.27 4.66 0.00 2.87 3.02 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 21 M 9.68 5.11 0.00 2.05 2.11 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.49 0.00 22 Y 8.43 4.73 0.00 2.57 2.73 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 0.00 0.00 0.00 0.00 23 I 8.04 3.78 1.67 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.38 0.74 0.00 0.00 24 E 8.57 3.37 0.00 1.88 1.99 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 2.51 2.28 0.00 25 A 7.53 3.81 1.18 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 0.00 0.00 26 L 7.27 4.27 0.00 1.50 1.58 0.86 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 27 D 8.07 4.76 0.00 2.60 2.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 K 7.87 4.83 0.00 1.55 1.60 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.87 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.36 1.54 7.81 29 Y 8.74 5.09 0.00 3.00 2.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 A 9.41 4.61 1.22 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 0.00 0.00 0.00 31 C 8.72 5.18 0.00 2.98 3.01 0.00 0.00 0.00 0.00 0.00 0.00 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 N 9.89 4.77 0.00 2.84 2.70 0.00 0.00 7.44 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 33 C 8.48 4.70 0.00 2.90 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 34 V 8.37 3.82 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.91 0.00 0.00 35 V 8.07 3.35 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 0.67 0.00 0.00 0.75 0.00 0.00 36 G 8.75 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 0.00 0.00 0.00 37 Y 7.05 4.85 0.00 2.85 2.92 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 0.00 0.00 0.00 38 I 9.44 4.56 1.95 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 1.07 0.99 0.00 0.00 39 G 8.64 4.34 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 0.00 40 E 8.72 3.89 0.00 1.96 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.37 0.00 41 R 8.12 4.39 0.00 1.89 2.12 0.00 3.30 0.00 0.00 3.18 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.57 0.00 42 C 8.09 4.37 0.00 3.20 3.15 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 0.00 0.00 0.00 0.00 43 Q 8.01 3.97 0.00 1.74 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.01 6.69 0.00 0.00 0.00 0.00 0.00 1.16 1.29 0.00 44 Y 7.83 5.10 0.00 3.24 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 R 8.78 4.16 0.00 1.94 1.84 0.00 3.25 0.00 0.00 3.30 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.47 0.00 46 D 8.58 4.40 0.00 2.85 2.86 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.34 4.00 0.00 1.86 1.87 0.89 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 48 K 7.81 4.39 0.00 1.74 1.62 0.00 1.81 0.00 0.00 1.63 0.00 0.00 2.72 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.28 1.23 7.81 49 W 8.34 4.17 0.00 3.18 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 *50 W 7.99 4.65 0.00 2.50 1.95 0.00 0.00 0.00 0.00 0.00 0.00 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.