NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.8999 8.4393 118.0938 57.6396 40.4949 172.1537 2 Y 4.8023 8.2209 117.8360 55.9176 41.4759 171.3682 3 C 5.2529 8.9035 118.1019 56.4582 42.9832 174.5022 4 R 5.1735 9.4212 123.1681 54.8099 33.5568 173.5616 5 I 4.9683 8.6153 125.5824 59.0457 39.5460 173.9098 6 P 4.3895 0.0000 0.0000 63.5290 32.0073 174.9427 7 A 4.4724 7.2025 119.9737 51.5073 21.8165 176.2736 8 C 4.5248 8.4868 117.2374 56.7416 42.0328 173.9484 9 I 4.3220 8.2885 115.2574 59.1815 38.7753 175.3020 10 A 4.1242 8.3499 124.6689 53.9618 18.6245 176.6953 11 G 4.1922 9.0413 110.6655 45.7884 0.0000 174.1832 12 E 4.5773 7.9885 117.7595 55.8503 30.7450 176.6510 13 R 4.6952 9.3293 121.0395 54.3667 33.8943 174.9301 14 R 4.8096 8.3626 122.2673 56.0531 30.9443 175.4505 15 Y 4.5760 9.1728 121.9812 58.3967 39.6312 175.6275 *17 T 4.4512 7.7902 115.3725 63.7554 69.9403 173.8962 18 C 4.8010 9.1922 122.4667 55.5879 42.9348 172.9199 19 I 5.0604 8.2618 122.8954 60.0517 38.9154 174.7389 20 Y 4.7436 9.2892 128.2155 57.5882 41.9944 174.7310 21 Q 2.9740 9.3723 126.1648 57.0569 26.3499 174.7696 22 G 3.9683 8.4736 102.7492 45.6797 0.0000 173.7709 23 R 4.6923 7.9508 117.9237 54.0179 33.5977 174.0968 24 L 5.2968 8.1940 119.6087 53.6088 43.1579 176.1980 25 W 5.1151 9.3707 122.3653 54.4445 33.4655 174.7322 26 A 4.4677 8.9443 125.0872 52.1399 19.4450 176.3945 27 F 5.1080 8.9601 124.4135 57.2995 41.0201 174.9117 28 C 5.3759 8.6982 124.7114 55.2645 41.3857 173.7860 29 C 4.5455 9.2924 120.4861 57.1807 42.1572 173.9641 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 8.44 4.90 0.00 2.16 1.86 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 2 Y 8.22 4.80 0.00 2.95 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 3 C 8.90 5.25 0.00 2.25 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 4 R 9.42 5.17 0.00 1.51 1.61 0.00 3.16 0.00 0.00 3.38 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.78 0.00 5 I 8.62 4.97 1.51 0.00 0.00 -0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.29 0.70 0.00 0.00 6 P 0.00 4.39 0.00 2.15 2.12 0.00 3.81 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.94 0.00 7 A 7.20 4.47 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 8 C 8.49 4.52 0.00 2.96 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 9 I 8.29 4.32 1.91 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.69 0.97 0.00 0.00 10 A 8.35 4.12 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 11 G 9.04 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.99 4.58 0.00 2.01 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 2.41 2.35 0.00 13 R 9.33 4.70 0.00 1.69 1.58 0.00 3.10 0.00 0.00 2.98 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.53 0.00 14 R 8.36 4.81 0.00 1.79 1.76 0.00 3.19 0.00 0.00 3.23 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.81 0.00 15 Y 9.17 4.58 0.00 2.98 3.11 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 0.00 0.00 0.00 *17 T 7.79 4.45 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 1.37 0.00 0.00 18 C 9.19 4.80 0.00 2.91 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 19 I 8.26 5.06 1.92 0.00 0.00 0.89 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 0.64 0.98 0.00 0.00 20 Y 9.29 4.74 0.00 2.78 2.44 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 9.37 2.97 0.00 1.85 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.71 0.00 0.00 0.00 0.00 0.00 1.16 1.64 0.00 22 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 23 R 7.95 4.69 0.00 1.64 1.49 0.00 3.21 0.00 0.00 3.12 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.53 0.00 24 L 8.19 5.30 0.00 1.52 1.64 0.94 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 25 W 9.37 5.12 0.00 3.23 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 26 A 8.94 4.47 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 27 F 8.96 5.11 0.00 2.99 3.24 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 0.00 28 C 8.70 5.38 0.00 2.21 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 29 C 9.29 4.55 0.00 2.88 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 * Residues marked with a * may have inaccurate shift predictions.