NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.2351 8.2601 123.5827 52.0701 19.8177 176.0522 5 A 4.5113 8.4668 125.9145 50.8783 21.1907 173.7961 6 D 4.4258 8.5390 117.0026 55.3176 39.4885 173.0619 7 T 4.1715 7.8050 107.0414 60.5457 69.7067 172.0780 8 P 4.4245 0.0000 0.0000 62.7196 31.9542 176.0633 9 T 4.5197 8.2258 111.4327 59.7209 70.5916 173.9395 10 A 4.3098 8.5778 128.0972 51.8428 19.2662 177.3776 11 C 4.9358 8.6418 120.0014 55.1712 43.2524 173.9167 12 C 4.9743 8.2195 118.6165 55.4658 41.6938 174.1115 13 F 4.4679 8.8036 122.1473 57.1427 40.3287 175.3914 14 S 4.6497 7.7387 113.5015 56.6645 66.4710 173.4170 15 Y 5.2248 8.0304 119.0949 57.1389 39.4653 174.7566 *19 Q 2.5200 8.3926 122.6858 56.3111 29.9090 175.5385 20 I 4.1095 6.6492 124.8132 59.5242 38.4924 174.1623 21 P 4.2324 0.0000 0.0000 62.9048 31.6743 177.1651 22 Q 3.7398 8.5722 123.6094 57.6984 29.1124 176.8738 23 N 4.2764 7.5335 113.2691 54.4878 38.1060 175.6731 24 F 4.7278 7.5859 117.5316 58.3627 39.7887 175.9296 25 I 4.1932 7.1582 121.8232 61.4229 37.2460 175.5269 26 A 4.8079 8.2981 124.4702 52.3108 21.3880 175.5676 27 A 4.7117 7.6805 114.4754 51.9080 22.3823 174.6784 28 Y 5.3761 8.8076 116.4828 55.6142 41.8621 174.4165 29 F 4.4742 8.6805 121.0470 56.8578 43.2575 172.7178 30 E 4.9141 7.9808 125.4242 55.3017 30.4505 176.1668 31 T 4.2054 8.6704 114.7185 60.9232 70.7271 174.3464 32 S 4.1201 8.5747 117.9095 58.2129 63.0704 175.4380 33 S 4.1731 8.5556 120.7364 61.3097 62.9739 175.4849 34 Q 4.0216 7.9852 119.7274 58.9821 28.5191 176.2960 35 C 4.3959 7.6534 114.3011 57.3245 40.6088 173.0844 36 S 4.4199 8.3338 113.0085 58.7612 64.0665 174.5182 37 K 4.6328 7.3620 118.3426 53.3835 34.5516 174.1438 38 P 4.4839 0.0000 0.0000 63.0099 32.2188 175.9923 39 G 4.3100 8.0271 104.9788 46.0102 0.0000 172.0391 40 V 4.8258 8.2403 122.7291 60.7439 34.6197 174.2296 41 I 4.9459 9.0218 128.7551 59.6312 40.0120 174.3729 42 F 5.2664 9.0584 126.5150 56.2240 41.0970 174.6968 43 L 5.1060 9.2330 127.4126 53.9676 43.1528 176.1908 44 T 4.8562 8.8329 117.4984 61.0122 70.0430 176.0335 45 K 4.0839 8.8461 122.1670 59.8900 32.1453 178.8639 46 R 4.1965 8.0709 113.9597 56.1106 29.4951 176.2008 47 S 3.8408 8.1782 113.1161 59.3704 61.2482 172.2299 48 R 4.6031 7.4827 114.4389 54.7221 31.0698 174.6299 49 Q 5.1289 8.4910 119.0195 54.4028 30.9211 175.0452 50 V 4.5462 8.6854 123.4185 61.1759 34.4863 174.0408 51 C 5.2556 9.1396 125.2979 57.1981 35.2992 172.7556 52 A 4.8355 8.7926 122.9763 50.5404 23.3648 174.7380 53 D 3.7327 7.9352 119.0340 52.3669 41.6570 175.5708 54 P 4.2927 0.0000 0.0000 64.0259 31.5685 177.4319 55 S 4.2611 7.8752 114.6863 60.5811 63.5427 175.4488 56 E 4.1681 7.4884 119.6193 56.0813 31.2057 177.7084 57 E 4.1141 8.6144 121.4507 58.7612 29.8080 179.5584 58 W 4.1021 8.0031 116.7297 59.4209 28.2590 177.9479 59 V 2.7535 5.9948 118.3258 66.0297 30.7800 177.8228 60 Q 3.9264 7.4905 115.9019 58.7934 28.4641 179.4312 61 K 4.0431 7.9516 119.6383 59.5511 32.0772 178.8949 62 Y 4.2235 8.7235 117.6523 61.2151 37.8755 179.0403 63 V 3.1428 7.9513 119.9820 64.8166 31.0932 178.3248 64 S 4.0236 7.8970 113.1204 61.1213 62.0365 175.6991 65 D 4.3649 8.0728 120.5495 57.4474 40.9883 178.6409 66 L 4.1618 8.2601 119.5702 58.0633 41.5080 179.4591 67 E 4.0987 8.5090 117.5742 59.2274 29.5676 178.7199 68 L 4.3816 8.1059 116.5173 55.0599 42.0624 177.0586 69 S 4.3728 7.8051 118.9768 58.2795 63.0614 173.8410 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 4 A 8.26 4.24 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 5 A 8.47 4.51 1.26 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 0.00 0.00 0.00 6 D 8.54 4.43 0.00 2.82 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 7 T 7.80 4.17 4.25 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 1.27 0.00 0.00 8 P 0.00 4.42 0.00 2.08 2.04 0.00 3.66 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.08 0.00 9 T 8.23 4.52 4.28 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 1.23 0.00 0.00 10 A 8.58 4.31 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 11 C 8.64 4.94 0.00 2.82 2.45 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.22 4.97 0.00 2.93 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 13 F 8.80 4.47 0.00 3.00 2.99 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 14 S 7.74 4.65 0.00 3.93 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 15 Y 8.03 5.22 0.00 3.03 2.84 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 0.00 0.00 0.00 *19 Q 8.39 2.52 0.00 0.93 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.88 0.00 0.00 0.00 0.00 0.00 1.65 1.16 0.00 20 I 6.65 4.11 2.00 0.00 0.00 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 1.50 0.69 1.07 0.00 0.00 21 P 0.00 4.23 0.00 2.12 1.93 0.00 3.86 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.20 0.00 22 Q 8.57 3.74 0.00 1.72 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.92 0.00 0.00 0.00 0.00 0.00 1.97 1.16 0.00 23 N 7.53 4.28 0.00 2.56 2.64 0.00 0.00 6.06 7.43 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 24 F 7.59 4.73 0.00 3.26 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 25 I 7.16 4.19 1.88 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 1.12 0.46 1.07 0.00 0.00 26 A 8.30 4.81 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.68 4.71 1.29 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 0.00 0.00 0.00 28 Y 8.81 5.38 0.00 2.53 2.99 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 29 F 8.68 4.47 0.00 2.90 2.78 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 0.00 0.00 0.00 0.00 30 E 7.98 4.91 0.00 1.63 1.72 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 2.30 2.24 0.00 31 T 8.67 4.21 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 32 S 8.57 4.12 0.00 3.84 3.75 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 33 S 8.56 4.17 0.00 3.99 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 34 Q 7.99 4.02 0.00 2.07 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.86 0.00 0.00 0.00 0.00 0.00 2.40 2.34 0.00 35 C 7.65 4.40 0.00 3.02 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 36 S 8.33 4.42 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 37 K 7.36 4.63 0.00 1.74 1.72 0.00 1.71 0.00 0.00 1.68 0.00 0.00 2.62 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.29 1.32 7.81 38 P 0.00 4.48 0.00 2.03 1.95 0.00 3.81 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.08 0.00 39 G 8.03 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.24 4.83 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 0.22 0.00 0.00 0.76 0.00 0.00 41 I 9.02 4.95 1.96 0.00 0.00 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 1.29 0.61 0.97 0.00 0.00 42 F 9.06 5.27 0.00 3.21 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 43 L 9.23 5.11 0.00 1.77 1.64 0.98 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 44 T 8.83 4.86 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 1.37 0.00 0.00 45 K 8.85 4.08 0.00 1.89 1.99 0.00 1.86 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 3.34 0.00 0.00 0.00 0.00 1.54 1.70 7.81 46 R 8.07 4.20 0.00 1.79 1.94 0.00 3.54 0.00 0.00 3.25 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.54 0.00 47 S 8.18 3.84 0.00 3.96 3.93 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 48 R 7.48 4.60 0.00 2.03 2.04 0.00 2.73 0.00 0.00 3.15 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 49 Q 8.49 5.13 0.00 1.99 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.73 0.00 0.00 0.00 0.00 0.00 2.29 2.34 0.00 50 V 8.69 4.55 2.33 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 1.20 0.00 0.00 1.05 0.00 0.00 51 C 9.14 5.26 0.00 3.15 3.27 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 52 A 8.79 4.84 1.26 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 0.00 0.00 0.00 53 D 7.94 3.73 0.00 1.87 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 0.00 0.00 0.00 0.00 54 P 0.00 4.29 0.00 1.96 1.94 0.00 3.51 0.00 0.00 3.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.95 0.00 55 S 7.88 4.26 0.00 3.98 3.86 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 56 E 7.49 4.17 0.00 1.60 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 2.34 2.22 0.00 57 E 8.61 4.11 0.00 2.04 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 2.37 2.35 0.00 58 W 8.00 4.10 0.00 3.18 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 59 V 5.99 2.75 1.68 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 0.81 0.00 0.00 -0.37 0.00 0.00 60 Q 7.49 3.93 0.00 2.11 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.59 0.00 0.00 0.00 0.00 0.00 2.30 2.42 0.00 61 K 7.95 4.04 0.00 2.24 2.07 0.00 1.57 0.00 0.00 1.93 0.00 0.00 3.09 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.54 1.58 7.81 62 Y 8.72 4.22 0.00 3.14 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 63 V 7.95 3.14 1.51 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 0.70 0.00 0.00 0.25 0.00 0.00 64 S 7.90 4.02 0.00 3.91 4.06 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 65 D 8.07 4.36 0.00 2.82 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 66 L 8.26 4.16 0.00 1.84 1.86 1.19 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 67 E 8.51 4.10 0.00 1.89 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 0.00 2.53 2.55 0.00 68 L 8.11 4.38 0.00 1.70 1.71 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 69 S 7.81 4.37 0.00 3.98 3.80 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 * Residues marked with a * may have inaccurate shift predictions.