NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 13 G 3.9544 8.2127 109.7441 45.0103 0.0000 175.8349 14 E 3.5037 9.2040 122.8410 58.5952 29.7573 176.2443 15 Y 4.2634 8.4292 118.1240 60.3269 39.9585 175.7218 16 K 3.7513 7.4667 120.6913 56.5721 32.7225 175.8206 *20 A 4.3657 8.6239 129.0059 52.2977 20.6406 178.5491 21 R 3.9594 7.7084 114.3296 59.2590 30.0506 179.3188 22 V 3.4100 7.4814 117.4253 65.7935 31.4045 177.6622 23 A 4.2844 7.4592 117.1826 54.0837 18.2734 178.3944 24 A 4.3191 7.3572 117.2930 51.9237 19.5222 177.5650 25 L 4.1433 7.0055 117.1217 53.1670 42.7720 175.7498 26 P 4.5132 0.0000 0.0000 63.2586 33.2536 178.0883 27 E 4.1216 8.8658 119.7045 61.5611 29.5709 180.3384 28 D 4.6562 8.1363 119.3980 56.6243 39.4677 178.1572 29 Y 3.7985 8.1463 117.6845 60.8584 37.9377 178.3432 30 Q 4.1974 8.3690 119.0377 59.0652 28.7614 178.7624 31 F 4.3063 8.5545 121.7063 61.2435 39.4750 177.5133 32 V 3.5227 8.0378 118.0585 65.7566 31.2505 177.5748 33 F 4.0419 8.7591 120.7422 61.3766 39.2170 176.9684 34 K 3.7982 8.2514 118.9955 59.3427 31.8422 178.7371 35 K 3.7596 7.9425 118.8516 59.5639 31.7622 179.3877 36 I 3.6184 7.2859 118.5034 64.2290 37.0542 177.9041 37 Q 3.4092 7.3660 119.5413 59.0704 28.9539 177.9411 38 N 4.6801 7.9888 117.4140 56.2790 38.4523 177.2440 39 Y 4.2433 8.0347 117.5795 58.5495 38.5060 177.6113 *41 W 5.0398 7.9341 119.7057 56.4852 31.2318 176.6467 42 N 4.3069 8.6172 115.5182 55.4311 37.9188 175.8837 43 F 4.5873 8.1082 116.1067 57.7018 40.9726 176.5225 44 S 4.2164 8.1026 117.6641 57.7512 62.4125 179.6592 45 A 4.2989 8.4490 129.1512 50.8048 19.7752 176.9978 46 G 3.9681 8.4692 105.2711 44.8695 0.0000 172.8422 47 N 4.4135 8.4224 117.4891 53.1845 39.2130 176.4719 48 G 3.7926 8.6083 115.8904 45.9326 0.0000 173.3576 *50 D 4.4130 8.1587 116.7671 53.8698 42.7005 177.6582 *52 L 3.9967 7.8989 120.9034 55.1104 43.7002 178.9086 53 H 4.0795 7.7586 115.0102 59.0081 28.5167 177.7822 54 I 3.7327 7.8005 121.4972 64.4491 36.9142 178.5244 55 Q 4.0484 7.8697 118.4337 59.1138 28.5753 178.3195 56 Y 4.4352 7.9979 118.0484 61.1682 37.9165 178.1863 57 E 4.0502 8.4828 119.6362 59.4221 29.5602 179.2248 58 L 3.9824 8.1183 120.3977 58.0915 42.0479 179.1405 59 I 3.7584 7.9613 120.0177 64.1798 36.9837 177.9700 60 D 4.3810 8.2367 119.8676 57.3375 40.6504 178.7315 61 L 4.0551 8.0815 120.6318 58.3067 42.0916 179.0121 62 F 4.6442 8.9181 118.2444 60.7781 38.8449 177.5086 63 E 3.8395 8.8203 118.4889 59.1998 29.1992 179.3238 64 A 4.0581 8.1785 120.9127 55.1206 18.4600 179.7803 65 G 3.6781 8.3394 104.1323 48.0621 0.0000 175.6712 66 A 3.7112 7.9995 123.3230 54.6726 18.0683 179.5524 67 A 3.9216 7.8214 118.2373 55.1524 18.5159 179.0821 68 E 4.2298 8.1530 115.2302 57.0730 29.7643 177.7372 69 G 3.8995 7.7589 106.9788 45.6133 0.0000 173.8753 70 R 4.3562 7.8100 117.8567 55.1105 31.3330 176.3212 71 Q 4.4037 8.2421 118.9174 54.9540 30.1626 177.5890 72 V 2.5133 7.7093 121.7318 64.7522 31.0062 178.4990 73 L 4.0128 7.3564 119.2810 55.9637 41.2984 178.7532 74 D 4.3279 7.6354 118.9218 57.1146 40.7285 178.5179 75 I 3.8478 7.3032 119.7900 64.5353 37.1147 178.1456 76 T 3.0435 7.4590 109.4300 60.7720 68.9077 175.5059 77 G 3.9115 7.4325 108.5549 44.7124 0.0000 173.5193 78 E 3.9782 8.4946 117.9664 58.8780 29.9254 177.4699 79 D 4.5807 7.7305 119.1670 52.8992 39.9566 176.3057 80 V 3.6278 8.0276 124.5426 65.2474 31.6999 176.9711 81 A 3.2794 7.9010 120.2800 54.9669 18.2700 179.4122 82 S 3.8902 8.1248 111.3418 61.0514 62.4306 176.0578 83 F 3.9739 8.0681 123.0326 61.3675 39.1440 177.0784 84 A 3.7521 8.0777 120.6315 54.9106 18.1695 179.1200 85 D 4.2308 7.8304 117.0506 57.4474 41.3199 177.9980 86 E 3.9573 8.0646 119.3237 58.2365 29.6145 178.5351 87 L 3.6997 7.4296 120.7871 58.2123 42.0093 179.2148 88 V 3.6700 8.2043 110.8626 63.7994 31.6874 178.1803 89 A 4.1889 7.6872 120.5731 54.9306 18.6094 178.6852 90 N 4.4871 8.0278 112.4805 53.7922 38.6050 176.9849 91 A 4.0427 7.8438 126.5305 55.8658 18.2540 180.2073 92 K 3.8929 7.4300 122.2642 61.2773 31.8154 181.3974 93 T 4.2993 7.8946 116.4329 66.4616 68.5121 178.4687 *94 Y 4.3859 7.9631 125.0548 62.2334 37.2867 178.6790 95 V 4.1138 7.8534 121.6245 60.6440 31.8496 177.9535 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 13 G 8.21 3.95 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 0.00 0.00 0.00 14 E 9.20 3.50 0.00 2.05 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 0.00 1.92 2.19 0.00 15 Y 8.43 4.26 0.00 3.08 3.10 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 0.00 0.00 0.00 0.00 16 K 7.47 3.75 0.00 1.66 1.74 0.00 1.94 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.47 1.46 7.81 *20 A 8.62 4.37 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 21 R 7.71 3.96 0.00 1.72 2.07 0.00 3.05 0.00 0.00 3.13 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.59 0.00 22 V 7.48 3.41 1.82 0.00 0.00 0.00 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 -0.07 0.00 0.00 23 A 7.46 4.28 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 24 A 7.36 4.32 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.01 4.14 0.00 1.80 1.53 1.03 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 26 P 0.00 4.51 0.00 2.50 2.03 0.00 3.30 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 27 E 8.87 4.12 0.00 1.97 1.97 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 2.32 1.95 0.00 28 D 8.14 4.66 0.00 2.90 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 29 Y 8.15 3.80 0.00 3.27 3.09 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 0.00 0.00 0.00 0.00 30 Q 8.37 4.20 0.00 2.45 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.82 0.00 0.00 0.00 0.00 0.00 2.65 2.78 0.00 31 F 8.55 4.31 0.00 3.17 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 32 V 8.04 3.52 2.07 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 0.95 0.00 0.00 0.94 0.00 0.00 33 F 8.76 4.04 0.00 3.58 3.38 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.25 3.80 0.00 2.03 1.86 0.00 1.77 0.00 0.00 1.74 0.00 0.00 3.03 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.34 1.51 7.81 35 K 7.94 3.76 0.00 1.85 1.73 0.00 1.58 0.00 0.00 1.48 0.00 0.00 2.91 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.13 0.85 7.81 36 I 7.29 3.62 1.71 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.59 0.76 0.00 0.00 37 Q 7.37 3.41 0.00 1.13 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.96 0.00 0.00 0.00 0.00 0.00 1.16 1.26 0.00 38 N 7.99 4.68 0.00 2.99 2.92 0.00 0.00 6.70 7.05 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 39 Y 8.03 4.24 0.00 3.13 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 *41 W 7.93 5.04 0.00 3.57 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 42 N 8.62 4.31 0.00 2.65 2.02 0.00 0.00 6.84 7.26 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 43 F 8.11 4.59 0.00 2.70 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 44 S 8.10 4.22 0.00 3.63 3.67 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 45 A 8.45 4.30 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 46 G 8.47 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 0.00 0.00 0.00 0.00 47 N 8.42 4.41 0.00 2.69 2.90 0.00 0.00 6.89 7.98 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 48 G 8.61 3.79 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 0.00 0.00 0.00 *50 D 8.16 4.41 0.00 2.91 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 *52 L 7.90 4.00 0.00 1.44 1.13 0.91 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 53 H 7.76 4.08 0.00 3.26 3.32 0.00 5.64 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 I 7.80 3.73 1.80 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.69 0.83 0.00 0.00 55 Q 7.87 4.05 0.00 2.18 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.91 0.00 0.00 0.00 0.00 0.00 2.25 2.31 0.00 56 Y 8.00 4.44 0.00 3.13 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 57 E 8.48 4.05 0.00 2.17 2.04 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 2.57 2.49 0.00 58 L 8.12 3.98 0.00 1.80 1.83 0.96 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.55 0.00 0.00 0.00 0.00 0.00 0.00 59 I 7.96 3.76 2.01 0.00 0.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.54 0.80 0.00 0.00 60 D 8.24 4.38 0.00 2.93 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 61 L 8.08 4.06 0.00 1.88 2.00 1.03 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 62 F 8.92 4.64 0.00 3.17 3.22 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 63 E 8.82 3.84 0.00 2.17 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 2.27 2.46 0.00 64 A 8.18 4.06 1.41 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 65 G 8.34 3.68 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 0.00 0.00 0.00 66 A 8.00 3.71 0.72 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 0.00 0.00 67 A 7.82 3.92 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 68 E 8.15 4.23 0.00 2.10 2.02 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 2.51 2.48 0.00 69 G 7.76 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 0.00 0.00 0.00 70 R 7.81 4.36 0.00 1.88 1.88 0.00 3.33 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.77 0.00 71 Q 8.24 4.40 0.00 2.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.75 6.86 0.00 0.00 0.00 0.00 0.00 2.41 2.25 0.00 72 V 7.71 2.51 0.67 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 0.47 0.00 0.00 -0.33 0.00 0.00 73 L 7.36 4.01 0.00 1.58 1.64 0.86 1.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 74 D 7.64 4.33 0.00 2.73 2.69 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 0.00 0.00 0.00 75 I 7.30 3.85 1.75 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 1.58 0.34 1.03 0.00 0.00 76 T 7.46 3.04 3.72 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 0.66 0.00 0.00 77 G 7.43 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 78 E 8.49 3.98 0.00 1.95 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 2.27 2.25 0.00 79 D 7.73 4.58 0.00 2.66 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 80 V 8.03 3.63 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 1.05 0.00 0.00 0.88 0.00 0.00 81 A 7.90 3.28 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 82 S 8.12 3.89 0.00 3.96 4.01 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 83 F 8.07 3.97 0.00 3.33 3.17 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 0.00 0.00 0.00 0.00 84 A 8.08 3.75 0.95 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 0.00 0.00 85 D 7.83 4.23 0.00 2.70 2.66 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 0.00 0.00 0.00 0.00 86 E 8.06 3.96 0.00 2.10 1.79 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 2.19 2.23 0.00 87 L 7.43 3.70 0.00 1.51 1.56 0.64 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 88 V 8.20 3.67 2.12 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 0.91 0.00 0.00 1.03 0.00 0.00 89 A 7.69 4.19 1.35 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 0.00 0.00 0.00 0.00 0.00 0.00 90 N 8.03 4.49 0.00 2.76 2.81 0.00 0.00 6.94 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 A 7.84 4.04 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 K 7.43 3.89 0.00 2.00 1.76 0.00 1.82 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.40 1.35 7.81 93 T 7.89 4.30 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 1.21 0.00 0.00 *94 Y 7.96 4.39 0.00 2.41 2.22 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 95 V 7.85 4.11 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 0.83 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.