NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.4511 8.4544 120.6310 56.4375 45.2764 172.8005 2 N 4.5661 8.2619 127.3252 51.6207 38.9687 174.9451 3 C 4.3636 9.4295 125.1719 59.1020 41.4989 174.8471 4 K 3.8462 8.1642 118.4039 58.7590 32.1197 177.7791 5 A 4.6273 7.4466 119.7723 51.0321 20.6070 173.8425 6 P 4.2746 0.0000 0.0000 61.3188 33.0603 175.5419 7 E 4.4903 8.4653 117.6629 57.0338 31.0992 176.7726 8 T 4.7973 7.3449 108.6202 59.3339 72.4849 174.5220 9 F 4.2763 8.9691 124.9520 62.0413 39.3590 177.7181 10 L 3.9471 8.0943 117.6867 57.7049 41.3699 179.9957 11 C 4.1935 8.0602 118.1508 59.8161 43.8147 174.9586 12 Y 4.0020 8.0159 118.6537 61.1007 37.2477 178.7845 13 W 3.9556 8.1432 128.3829 60.1019 31.0065 177.7897 14 R 3.9757 8.2222 118.9816 59.6852 29.3558 177.9544 15 C 4.2753 8.0696 115.1093 59.7619 40.2009 175.3299 16 L 3.7130 7.6193 121.2687 57.4799 41.5028 176.8635 17 Q 4.0706 7.5712 121.4461 55.7848 28.8559 175.1567 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 C 8.45 4.45 0.00 2.91 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 2 N 8.26 4.57 0.00 2.87 2.62 0.00 0.00 7.15 6.77 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 3 C 9.43 4.36 0.00 2.96 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 4 K 8.16 3.85 0.00 1.90 1.86 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.46 1.37 7.81 5 A 7.45 4.63 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 6 P 0.00 4.27 0.00 0.49 1.25 0.00 3.38 0.00 0.00 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.87 0.00 7 E 8.47 4.49 0.00 1.89 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 2.25 2.29 0.00 8 T 7.34 4.80 4.33 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 1.25 0.00 0.00 9 F 8.97 4.28 0.00 3.28 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 10 L 8.09 3.95 0.00 1.79 1.75 1.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 11 C 8.06 4.19 0.00 2.92 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 12 Y 8.02 4.00 0.00 3.21 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 13 W 8.14 3.96 0.00 2.57 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 14 R 8.22 3.98 0.00 1.98 2.03 0.00 3.14 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 15 C 8.07 4.28 0.00 3.11 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 L 7.62 3.71 0.00 1.37 1.51 0.70 -0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 0.00 0.00 0.00 0.00 0.00 0.00 17 Q 7.57 4.07 0.00 2.11 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.32 0.00 0.00 0.00 0.00 0.00 2.05 1.99 0.00