NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.3173 8.4345 117.0986 58.2491 64.9041 173.0313 4 E 3.3084 7.0751 119.6037 57.1365 25.0821 175.0435 5 V 2.7532 6.6915 116.6119 60.9361 35.7758 177.6825 6 R 4.2135 8.2769 121.5797 60.1297 31.3220 180.3838 7 I 4.2913 8.4705 119.8886 60.2023 33.4886 182.4065 8 K 4.7855 9.3304 126.4007 56.6928 32.7233 176.4004 9 L 4.6287 7.8787 115.0407 56.8947 42.3965 173.5925 10 L 4.4372 8.6843 122.7941 54.9720 41.8078 176.1315 11 L 4.9322 9.3310 125.2268 53.3734 45.8860 174.5401 12 E 4.9733 8.7543 120.8119 54.8008 33.5635 174.0752 13 C 5.8734 8.5112 115.7829 57.3310 32.7464 173.0609 14 T 5.2732 8.2257 116.3217 58.3672 70.2706 175.5281 15 E 3.6977 8.7800 130.7943 61.2124 28.5996 178.9702 16 C 3.7384 7.3384 110.3596 62.5220 27.8274 172.4862 17 K 4.3961 8.9269 124.9695 55.7792 30.6518 177.0612 18 R 4.3421 7.2652 115.0528 57.0581 31.9904 173.8035 19 R 3.9126 9.1221 110.5702 57.2079 31.0675 176.0901 20 N 3.2508 6.2223 116.0014 49.4986 42.4509 172.8174 21 Y 5.9325 8.1593 116.3619 55.8527 42.1429 174.7790 22 A 4.3945 8.7162 124.3177 51.9910 21.1744 175.0200 23 T 3.5228 7.8938 107.4794 61.8993 66.7333 171.2442 24 E 4.9527 9.4875 132.0730 56.4101 33.7337 174.6661 25 K 5.2139 8.3242 123.4722 58.1008 34.5319 176.3132 26 N 4.7897 8.6287 126.0583 52.1154 41.6941 174.6248 27 K 4.6820 8.0967 117.2797 54.9083 32.2394 177.6508 28 R 3.9342 8.0739 123.0068 58.6989 31.6857 177.5107 29 N 4.0767 8.5362 110.7981 55.7324 36.1008 176.1662 30 T 3.8812 9.1616 104.4239 61.1788 69.9527 172.9119 31 P 4.1138 0.0000 0.0000 61.8783 30.3798 174.1407 32 N 4.5628 7.8771 128.5515 53.8629 39.4971 174.5763 33 K 3.9853 8.0298 117.3132 55.7926 30.4592 176.2010 34 L 3.7487 7.4947 119.3569 52.5695 38.9150 175.8403 35 E 4.1829 9.1521 125.0532 56.2437 31.1775 175.8313 36 L 4.6961 9.1014 126.9397 55.4758 42.2212 174.4475 37 R 4.6833 8.4539 123.2863 53.8610 33.8270 175.5577 38 K 4.4116 8.8963 124.7250 56.7081 32.7832 174.7448 39 Y 4.5268 8.5928 125.5642 57.6784 43.1927 171.7704 40 C 4.3556 7.4131 122.8118 57.2107 32.7624 170.7165 41 P 5.8500 0.0000 0.0000 60.0017 32.9973 175.2051 42 W 4.6156 9.0492 131.3965 60.9071 30.9306 176.6268 43 C 4.2935 7.9393 116.6099 59.1776 25.7507 167.2346 44 R 3.9882 8.0296 128.4399 54.8061 30.0184 176.4195 45 K 3.7928 9.4709 121.0754 58.0860 32.4707 175.7422 46 H 3.9945 7.5373 117.9287 50.8170 30.3765 174.1058 47 T 4.4281 8.1038 110.5778 62.3419 72.0405 173.3522 48 V 3.7657 8.8570 115.5849 61.5454 31.8746 177.3392 49 H 5.3619 9.6319 118.5013 57.8242 29.2930 174.7932 50 R 5.3917 8.2034 120.9476 54.0313 34.2280 174.6447 51 E 4.9103 7.9951 122.9860 54.7963 27.7087 180.5643 52 V 3.7474 8.8653 117.7246 63.7314 29.5141 170.2538 *53 K 4.1330 8.1844 125.0865 54.2873 32.2491 175.0871 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 3 S 8.43 4.32 0.00 3.65 3.84 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 4 E 7.08 3.31 0.00 2.16 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 0.00 2.18 1.94 0.00 5 V 6.69 2.75 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 0.85 0.00 0.00 0.93 0.00 0.00 6 R 8.28 4.21 0.00 1.82 1.92 0.00 3.23 0.00 0.00 3.26 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.24 0.00 7 I 8.47 4.29 1.87 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 1.16 1.11 0.91 0.00 0.00 8 K 9.33 4.79 0.00 1.53 1.68 0.00 1.75 0.00 0.00 0.61 0.00 0.00 2.91 0.00 0.00 2.66 0.00 0.00 0.00 0.00 1.36 0.86 7.81 9 L 7.88 4.63 0.00 1.69 1.77 0.92 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 10 L 8.68 4.44 0.00 1.55 1.65 0.91 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 11 L 9.33 4.93 0.00 1.58 1.42 0.91 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.75 4.97 0.00 2.15 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 0.00 2.30 2.32 0.00 13 C 8.51 5.87 0.00 2.83 2.83 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 0.00 0.00 0.00 14 T 8.23 5.27 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 15 E 8.78 3.70 0.00 1.75 1.76 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 2.27 2.32 0.00 16 C 7.34 3.74 0.00 3.18 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 17 K 8.93 4.40 0.00 1.82 2.23 0.00 1.81 0.00 0.00 1.75 0.00 0.00 3.09 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.27 1.23 7.81 18 R 7.27 4.34 0.00 1.81 1.73 0.00 2.96 0.00 0.00 3.26 7.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.67 0.00 19 R 9.12 3.91 0.00 2.02 2.04 0.00 3.16 0.00 0.00 3.11 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.58 0.00 20 N 6.22 3.25 0.00 2.84 2.71 0.00 0.00 6.72 7.56 0.00 0.00 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 Y 8.16 5.93 0.00 3.02 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 22 A 8.72 4.39 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 T 7.89 3.52 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 1.26 0.00 0.00 24 E 9.49 4.95 0.00 1.84 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 2.09 2.24 0.00 25 K 8.32 5.21 0.00 1.71 1.65 0.00 1.58 0.00 0.00 2.35 0.00 0.00 2.90 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.31 1.40 7.81 26 N 8.63 4.79 0.00 2.64 2.82 0.00 0.00 6.83 7.07 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 27 K 8.10 4.68 0.00 1.56 1.89 0.00 1.79 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.32 1.38 7.81 28 R 8.07 3.93 0.00 1.81 1.96 0.00 3.23 0.00 0.00 3.27 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 29 N 8.54 4.08 0.00 2.82 2.72 0.00 0.00 6.00 7.71 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 30 T 9.16 3.88 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 31 P 0.00 4.11 0.00 2.08 2.00 0.00 3.62 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.13 0.00 32 N 7.88 4.56 0.00 2.91 2.47 0.00 0.00 7.35 6.68 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 33 K 8.03 3.99 0.00 1.97 1.93 0.00 1.85 0.00 0.00 1.71 0.00 0.00 2.80 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.31 1.39 7.81 34 L 7.49 3.75 0.00 1.66 1.60 0.93 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 35 E 9.15 4.18 0.00 2.30 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.30 0.00 36 L 9.10 4.70 0.00 1.60 1.65 0.93 1.07 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 37 R 8.45 4.68 0.00 1.55 1.80 0.00 3.22 0.00 0.00 3.37 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.60 0.00 38 K 8.90 4.41 0.00 1.79 1.75 0.00 1.67 0.00 0.00 2.07 0.00 0.00 2.70 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.50 1.51 7.81 39 Y 8.59 4.53 0.00 2.87 2.48 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.41 4.36 0.00 2.41 2.24 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 41 P 0.00 5.85 0.00 2.42 2.12 0.00 3.19 0.00 0.00 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.08 0.00 42 W 9.05 4.62 0.00 3.23 3.08 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 0.00 0.00 0.00 0.00 43 C 7.94 4.29 0.00 3.19 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 44 R 8.03 3.99 0.00 1.99 2.02 0.00 3.44 0.00 0.00 3.26 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.58 0.00 45 K 9.47 3.79 0.00 1.76 1.84 0.00 1.90 0.00 0.00 1.91 0.00 0.00 2.96 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.53 1.47 7.81 46 H 7.54 3.99 0.00 3.37 3.12 0.00 5.47 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 T 8.10 4.43 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 1.23 0.00 0.00 48 V 8.86 3.77 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.99 0.00 0.00 49 H 9.63 5.36 0.00 3.54 3.70 0.00 6.03 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 R 8.20 5.39 0.00 1.81 1.85 0.00 3.56 0.00 0.00 3.50 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.48 0.00 51 E 8.00 4.91 0.00 1.93 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 0.00 0.00 0.00 2.25 2.25 0.00 52 V 8.87 3.75 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 0.79 0.00 0.00 0.96 0.00 0.00 *53 K 8.18 4.13 0.00 1.56 1.61 0.00 1.66 0.00 0.00 1.74 0.00 0.00 3.08 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.