NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *21 Y 4.8177 8.1449 121.0677 57.6601 39.1565 173.6016 22 I 5.2243 8.4253 117.1438 59.7215 42.1332 172.5853 23 K 5.0492 9.9412 128.0949 55.1691 34.2631 174.8849 24 L 5.0462 8.8409 126.8095 52.8901 45.8085 175.4466 25 K 4.7214 9.1959 123.0059 54.7854 34.4223 175.3669 26 V 4.6492 8.7659 126.1694 61.5856 33.0553 174.7153 27 I 5.0698 7.7823 128.0201 58.9304 41.5328 174.3682 28 G 3.9741 8.1536 108.9102 45.1070 0.0000 173.4131 29 Q 3.9301 8.7450 120.5641 59.3670 28.6936 177.4381 30 D 4.5479 7.9954 113.2409 53.2270 39.4113 176.6664 31 S 3.7002 8.6626 114.3561 58.9800 61.4386 171.2726 32 S 3.9842 7.9234 115.8790 58.9972 62.3870 172.9426 33 E 4.6851 8.6540 127.2312 54.8469 30.5045 175.3693 34 I 4.5886 8.3035 127.9780 60.1336 40.9257 174.8033 35 H 5.2774 8.8669 124.1552 55.3473 30.5893 174.2012 36 F 4.9066 9.1391 118.0622 56.4716 44.3307 173.6618 37 K 5.2564 8.6466 118.1978 55.2814 35.4648 176.6881 38 V 4.5763 8.7893 117.3037 59.2488 36.2085 174.9392 39 K 4.2302 8.2688 123.8314 56.7215 32.3155 177.4832 40 M 3.9090 8.5555 121.1453 57.6681 32.3967 177.4202 41 T 4.4970 7.6402 112.5047 63.3149 70.6992 174.5094 42 T 3.8729 7.0879 111.4678 61.7865 69.3290 173.3364 43 H 4.1650 8.7064 123.2669 56.0944 30.3126 176.1387 44 L 4.0109 8.2869 127.5070 56.8601 41.4315 179.1016 45 K 3.7569 8.0091 119.9395 59.6648 31.9855 178.0621 46 K 3.8333 7.8907 118.0685 59.6679 31.9726 178.8692 47 L 3.9521 7.7536 119.7534 57.8693 41.6290 179.0381 48 K 2.9015 7.5624 119.3885 59.3597 32.2419 178.7315 49 E 3.9089 7.9234 118.2635 59.0999 29.2912 179.3974 50 S 4.1328 8.3855 115.8073 61.8226 62.9892 175.9169 51 Y 4.2858 8.0690 122.0773 61.2801 38.4100 178.0472 52 C 4.2473 7.9106 117.0522 62.7380 27.9211 176.1301 53 Q 3.9086 7.7238 120.0917 59.1993 28.8638 177.6386 54 R 4.1219 8.3357 118.0125 58.7193 30.3983 177.7646 55 Q 3.7866 8.6436 117.9974 55.7821 28.5054 175.4926 56 G 3.7885 7.5996 113.8906 45.3017 0.0000 172.9073 57 V 4.5230 7.0797 111.6062 58.3831 35.9802 174.0059 58 P 4.3074 0.0000 0.0000 63.1215 31.3782 176.8078 59 M 4.1193 8.6380 120.4515 59.2654 32.4017 178.8186 60 N 4.5567 7.9296 115.5180 54.1480 38.7277 175.7011 61 S 4.8303 7.9665 111.1052 58.0528 65.0014 173.6754 62 L 5.2339 7.8477 118.9409 53.0938 45.6487 175.6901 63 R 4.7389 9.5433 123.7093 54.5773 33.1053 174.1257 64 F 5.2884 9.0707 124.3698 55.8721 41.3205 174.5989 65 L 5.4264 9.1018 123.5109 53.2210 45.4403 175.6581 66 F 4.7984 9.2264 123.5042 57.7999 42.9245 174.1426 67 E 3.6619 9.5502 124.6465 57.2749 26.9557 174.9957 68 G 4.3509 7.7248 113.6021 45.9240 0.0000 175.2336 69 Q 4.0806 7.6965 119.5989 55.3632 29.3722 175.8976 70 R 4.5432 8.3279 121.8700 56.3448 31.1191 175.6895 71 I 4.3254 9.0929 127.5123 60.9042 38.0307 175.5812 72 A 4.4502 8.7852 128.7274 50.8976 20.4091 177.7283 73 D 4.1821 8.8152 120.3277 57.6953 40.9610 178.2311 74 N 4.3273 7.9076 111.1130 53.8077 37.3978 174.6297 75 H 4.6725 7.7697 116.7039 56.0440 29.8412 174.3303 76 T 4.8177 7.7611 117.5235 60.5779 71.7330 173.7918 77 P 4.2880 0.0000 0.0000 65.6516 31.3346 178.7330 78 K 4.0351 7.7674 117.6663 59.1100 31.8422 178.8198 79 E 4.1109 8.2921 118.9250 59.0965 29.5932 178.5065 80 L 4.3711 7.8751 115.9120 54.5150 42.0273 177.1729 81 G 3.9695 7.4865 105.4195 46.5477 0.0000 174.1047 82 M 4.3426 7.6804 118.5368 55.3428 32.7240 175.0898 83 E 4.7299 8.6049 118.3522 54.6848 34.3704 174.8416 84 E 4.1277 8.5880 118.6301 58.2117 29.7888 178.1789 85 E 3.7995 8.5264 119.7097 56.8399 28.3466 174.4665 86 D 4.7355 7.6754 119.0551 54.7604 42.2590 175.4196 87 V 5.0153 8.4046 118.7507 61.3300 34.9233 174.7781 88 I 4.8466 9.0705 126.6624 59.6708 40.4875 174.6978 89 E 4.6350 8.8347 127.2711 55.8496 31.1392 175.9792 90 V 4.5271 7.9233 122.1928 61.2380 34.0991 174.2891 91 Y 4.6795 9.0581 125.2633 55.6850 41.3999 174.9506 92 Q 4.5197 8.8872 122.2426 56.2788 29.3180 176.2678 93 E 4.0215 8.9115 126.3156 56.6289 30.4181 176.7426 94 Q 4.1718 8.4958 125.8404 56.2813 29.4932 174.7312 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 *21 Y 8.14 4.82 0.00 2.12 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 0.00 0.00 0.00 0.00 22 I 8.43 5.22 1.95 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.57 0.89 0.00 0.00 23 K 9.94 5.05 0.00 1.88 1.84 0.00 1.58 0.00 0.00 1.75 0.00 0.00 2.83 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.42 1.45 7.81 24 L 8.84 5.05 0.00 1.64 1.48 0.79 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 25 K 9.20 4.72 0.00 1.68 1.85 0.00 1.82 0.00 0.00 1.65 0.00 0.00 3.05 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.52 7.81 26 V 8.77 4.65 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 0.17 0.00 0.00 0.75 0.00 0.00 27 I 7.78 5.07 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 1.32 1.89 0.93 0.00 0.00 28 G 8.15 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 29 Q 8.74 3.93 0.00 1.92 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 7.29 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 30 D 8.00 4.55 0.00 2.80 2.74 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 31 S 8.66 3.70 0.00 4.00 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 32 S 7.92 3.98 0.00 4.10 4.16 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 0.00 0.00 0.00 0.00 33 E 8.65 4.69 0.00 1.98 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 2.25 2.25 0.00 34 I 8.30 4.59 2.26 0.00 0.00 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.69 0.92 0.00 0.00 35 H 8.87 5.28 0.00 2.93 3.25 0.00 5.87 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 F 9.14 4.91 0.00 2.96 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 37 K 8.65 5.26 0.00 1.59 1.69 0.00 1.65 0.00 0.00 1.71 0.00 0.00 2.80 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.35 1.54 7.81 38 V 8.79 4.58 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 0.66 0.00 0.00 0.89 0.00 0.00 39 K 8.27 4.23 0.00 1.90 1.76 0.00 1.52 0.00 0.00 1.57 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.43 7.81 40 M 8.56 3.91 0.00 2.12 2.03 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.65 2.61 0.00 41 T 7.64 4.50 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 42 T 7.09 3.87 4.23 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 0.00 0.00 0.00 1.21 0.00 0.00 43 H 8.71 4.17 0.00 3.20 3.23 0.00 5.87 0.00 0.00 0.00 0.00 6.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 L 8.29 4.01 0.00 1.72 1.56 0.84 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 45 K 8.01 3.76 0.00 1.87 1.88 0.00 1.76 0.00 0.00 1.84 0.00 0.00 2.94 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.69 1.73 7.81 46 K 7.89 3.83 0.00 1.97 1.80 0.00 1.74 0.00 0.00 1.56 0.00 0.00 2.91 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.59 7.81 47 L 7.75 3.95 0.00 1.56 1.43 -0.02 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 48 K 7.56 2.90 0.00 1.69 1.76 0.00 1.53 0.00 0.00 1.75 0.00 0.00 3.06 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.26 0.68 7.81 49 E 7.92 3.91 0.00 2.15 1.98 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 2.31 2.59 0.00 50 S 8.39 4.13 0.00 3.82 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 Y 8.07 4.29 0.00 2.95 3.25 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 52 C 7.91 4.25 0.00 3.33 3.21 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.72 3.91 0.00 2.11 2.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.87 0.00 0.00 0.00 0.00 0.00 2.40 2.41 0.00 54 R 8.34 4.12 0.00 1.91 2.07 0.00 3.51 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 2.12 2.29 0.00 55 Q 8.64 3.79 0.00 1.45 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.84 0.00 0.00 0.00 0.00 0.00 2.20 2.24 0.00 56 G 7.60 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 57 V 7.08 4.52 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 0.69 0.00 0.00 0.90 0.00 0.00 58 P 0.00 4.31 0.00 2.19 2.01 0.00 3.62 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.11 0.00 59 M 8.64 4.12 0.00 2.12 2.08 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 2.67 0.00 60 N 7.93 4.56 0.00 2.76 2.85 0.00 0.00 6.69 7.57 0.00 0.00 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 S 7.97 4.83 0.00 3.89 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 0.00 62 L 7.85 5.23 0.00 1.61 1.28 1.04 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 63 R 9.54 4.74 0.00 2.07 1.93 0.00 3.04 0.00 0.00 3.31 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.63 0.00 64 F 9.07 5.29 0.00 3.04 2.96 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 65 L 9.10 5.43 0.00 1.80 1.63 0.98 0.78 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 66 F 9.23 4.80 0.00 3.09 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 67 E 9.55 3.66 0.00 1.73 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 1.47 1.47 0.00 68 G 7.72 4.35 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 0.00 69 Q 7.70 4.08 0.00 2.19 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.03 7.06 0.00 0.00 0.00 0.00 0.00 2.46 2.42 0.00 70 R 8.33 4.54 0.00 1.85 1.86 0.00 3.25 0.00 0.00 3.26 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.83 0.00 71 I 9.09 4.33 1.95 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 1.00 0.90 0.00 0.00 72 A 8.79 4.45 0.94 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 0.00 0.00 73 D 8.82 4.18 0.00 2.63 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 74 N 7.91 4.33 0.00 2.81 2.94 0.00 0.00 6.05 7.90 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 75 H 7.77 4.67 0.00 3.39 3.17 0.00 5.56 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 76 T 7.76 4.82 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 1.28 0.00 0.00 77 P 0.00 4.29 0.00 2.26 2.02 0.00 3.67 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.04 0.00 78 K 7.77 4.04 0.00 1.99 1.78 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.47 7.81 79 E 8.29 4.11 0.00 2.07 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 2.34 2.34 0.00 80 L 7.88 4.37 0.00 1.51 1.88 0.81 0.78 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 81 G 7.49 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 82 M 7.68 4.34 0.00 1.84 1.85 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 1.34 0.00 83 E 8.60 4.73 0.00 2.17 1.83 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 2.24 2.30 0.00 84 E 8.59 4.13 0.00 2.01 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 2.41 2.30 0.00 85 E 8.53 3.80 0.00 2.12 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.43 0.00 86 D 7.68 4.74 0.00 2.91 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 87 V 8.40 5.02 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 0.90 0.00 0.00 0.97 0.00 0.00 88 I 9.07 4.85 1.87 0.00 0.00 0.71 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 0.61 1.05 0.00 0.00 89 E 8.83 4.64 0.00 2.08 1.71 0.00 0.00 0.00 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 2.32 0.00 90 V 7.92 4.53 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.36 0.00 0.00 91 Y 9.06 4.68 0.00 2.83 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 92 Q 8.89 4.52 0.00 1.96 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.57 6.88 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 93 E 8.91 4.02 0.00 2.04 1.94 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 2.37 2.35 0.00 94 Q 8.50 4.17 0.00 2.01 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 6.42 0.00 0.00 0.00 0.00 0.00 2.22 2.31 0.00 * Residues marked with a * may have inaccurate shift predictions.