NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4625 8.3049 120.3286 55.2540 33.0683 176.1978 2 K 4.0541 8.4732 116.4881 56.6134 29.5269 174.8697 3 R 4.1409 7.9742 122.9860 56.1258 31.6867 176.6361 4 T 3.9922 8.4050 108.1267 64.2320 69.0494 174.5839 5 W 4.7482 8.1819 132.1533 56.9059 29.9461 175.3062 6 Q 4.2162 7.7775 126.4178 51.8389 27.9645 172.4895 7 P 3.0593 0.0000 0.0000 62.9414 31.9965 176.8436 8 N 4.8052 7.9543 118.7659 51.2640 42.7703 175.2272 9 R 3.9594 8.5392 126.9427 59.4249 30.5491 179.0714 10 R 3.8690 7.9455 117.8978 59.2348 30.0039 178.0202 11 K 3.8917 7.9480 119.4299 59.0618 32.3691 178.2124 12 R 3.9263 8.0374 118.1162 59.6863 29.9366 178.3956 13 A 4.0466 8.2428 120.3230 55.3398 18.2040 179.8055 14 K 4.0172 7.8989 115.5206 59.1698 32.1543 179.5359 15 T 4.1744 8.2874 115.7527 65.9757 68.7784 175.7015 16 H 4.8864 7.6406 114.6086 55.2956 29.2514 175.3290 17 G 4.1506 7.8479 108.8134 44.9580 0.0000 174.8403 18 F 4.1590 8.7761 120.9377 60.8227 39.3457 177.8103 19 R 3.9059 8.0885 117.3354 58.9173 29.9131 178.2378 20 A 3.9823 8.0075 118.9232 55.6086 18.5976 179.2922 21 R 3.8748 8.0122 116.2537 59.6380 29.9364 178.9206 22 M 3.8151 7.4601 118.3176 58.7415 32.0807 178.7459 23 R 3.9792 7.7452 117.5595 57.3882 30.7850 176.0316 24 T 4.6386 7.3170 113.3761 59.0654 69.8748 173.0781 25 P 4.1063 0.0000 0.0000 65.9125 30.9734 179.1535 26 G 3.6490 7.8134 104.6509 47.5752 0.0000 175.7929 27 G 3.7168 7.8992 107.7791 47.3841 0.0000 175.9732 28 R 3.8716 8.6755 121.0801 59.0775 30.2915 179.1527 29 K 4.1431 8.0095 117.4644 58.3865 31.8476 179.6711 30 V 3.5517 7.4017 119.4367 65.9924 31.5113 177.5515 31 L 3.9518 7.9245 118.1604 57.7460 41.5337 179.0211 32 K 3.8382 7.9272 119.0077 59.8001 31.8629 178.4243 33 R 3.8416 7.5023 116.6421 59.5334 30.2802 178.4291 34 R 4.0547 8.1078 117.7910 59.4118 30.1502 178.9377 35 R 3.9417 8.5984 118.1184 59.7610 29.9901 178.7815 36 Q 4.1035 7.9750 116.9484 58.0602 29.0874 177.0539 37 K 4.3272 8.6649 119.5873 56.5788 32.7286 176.9977 38 G 4.0576 8.0721 106.5994 44.9200 0.0000 173.6915 39 R 3.9918 7.8092 117.5968 56.5338 30.5513 176.6747 40 W 4.7264 8.6548 119.7246 58.2693 29.7401 176.8340 41 R 4.8856 7.9063 115.5658 54.3533 33.2002 174.5079 42 L 4.5576 8.7368 118.8915 55.9801 43.8906 176.9430 43 T 4.4120 7.7780 111.9980 59.3534 68.4080 170.5720 44 P 4.1467 0.0000 0.0000 61.9753 30.9925 175.3410 45 A 4.0514 8.5758 125.7190 52.7270 18.9288 176.7322 46 V 4.6590 7.9475 124.0064 63.7726 34.1899 174.4068 47 R 4.5507 7.7404 113.5676 56.1855 30.1744 172.1996 48 K 4.2252 8.0344 118.5928 58.5221 35.0582 177.0036 *49 R 4.1254 7.9893 122.7274 55.5595 30.0213 177.5621 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 M 8.30 4.46 0.00 2.01 2.10 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 8.47 4.05 0.00 1.83 1.79 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.53 7.81 3 R 7.97 4.14 0.00 1.86 2.00 0.00 3.40 0.00 0.00 3.30 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.63 0.00 4 T 8.40 3.99 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 1.26 0.00 0.00 5 W 8.18 4.75 0.00 3.24 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 6 Q 7.78 4.22 0.00 1.86 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.55 0.00 0.00 0.00 0.00 0.00 2.19 2.18 0.00 7 P 0.00 3.06 0.00 1.99 1.73 0.00 3.34 0.00 0.00 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.83 0.00 8 N 7.95 4.81 0.00 2.65 2.50 0.00 0.00 7.24 7.65 0.00 0.00 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 R 8.54 3.96 0.00 1.89 1.97 0.00 3.19 0.00 0.00 3.42 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.67 0.00 10 R 7.95 3.87 0.00 1.86 1.91 0.00 3.17 0.00 0.00 3.26 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 11 K 7.95 3.89 0.00 1.86 1.92 0.00 1.66 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.47 1.56 7.81 12 R 8.04 3.93 0.00 2.21 2.14 0.00 3.49 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 13 A 8.24 4.05 1.43 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 0.00 0.00 0.00 0.00 0.00 0.00 14 K 7.90 4.02 0.00 2.05 1.88 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.48 1.58 7.81 15 T 8.29 4.17 4.09 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 0.98 0.00 0.00 16 H 7.64 4.89 0.00 3.21 3.30 0.00 5.67 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.85 4.15 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.78 4.16 0.00 3.21 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 19 R 8.09 3.91 0.00 1.95 1.99 0.00 3.28 0.00 0.00 3.41 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.88 0.00 20 A 8.01 3.98 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.01 3.87 0.00 1.75 2.02 0.00 3.30 0.00 0.00 3.16 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.77 0.00 22 M 7.46 3.82 0.00 1.87 2.06 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 1.85 0.00 23 R 7.75 3.98 0.00 1.91 2.11 0.00 3.20 0.00 0.00 3.14 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.62 0.00 24 T 7.32 4.64 4.22 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 1.32 0.00 0.00 25 P 0.00 4.11 0.00 2.29 2.28 0.00 3.73 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.02 0.00 26 G 7.81 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.90 3.72 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 0.00 0.00 0.00 28 R 8.68 3.87 0.00 1.94 1.95 0.00 3.10 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.87 0.00 29 K 8.01 4.14 0.00 1.99 1.85 0.00 1.66 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.44 7.81 30 V 7.40 3.55 2.21 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 1.10 0.00 0.00 0.97 0.00 0.00 31 L 7.92 3.95 0.00 1.89 1.73 0.61 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.93 3.84 0.00 1.82 2.02 0.00 1.66 0.00 0.00 1.58 0.00 0.00 2.92 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.46 1.64 7.81 33 R 7.50 3.84 0.00 2.18 1.96 0.00 3.32 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.67 0.00 34 R 8.11 4.05 0.00 2.01 1.99 0.00 3.22 0.00 0.00 3.31 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.91 0.00 35 R 8.60 3.94 0.00 1.96 2.05 0.00 3.17 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.74 0.00 36 Q 7.98 4.10 0.00 2.26 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.84 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 37 K 8.66 4.33 0.00 1.75 1.97 0.00 1.82 0.00 0.00 1.68 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.39 1.43 7.81 38 G 8.07 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 0.00 0.00 0.00 39 R 7.81 3.99 0.00 1.88 2.11 0.00 3.34 0.00 0.00 3.17 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.65 0.00 40 W 8.65 4.73 0.00 3.25 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 41 R 7.91 4.89 0.00 1.79 1.85 0.00 3.31 0.00 0.00 3.29 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.77 0.00 42 L 8.74 4.56 0.00 1.73 1.76 1.04 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.78 4.41 4.44 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 1.34 0.00 0.00 44 P 0.00 4.15 0.00 2.15 2.11 0.00 4.01 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 45 A 8.58 4.05 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 46 V 7.95 4.66 2.13 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 0.95 0.00 0.00 1.10 0.00 0.00 47 R 7.74 4.55 0.00 1.93 1.89 0.00 3.10 0.00 0.00 3.29 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.50 0.00 48 K 8.03 4.23 0.00 1.83 1.73 0.00 1.64 0.00 0.00 1.76 0.00 0.00 2.91 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.30 1.35 7.81 *49 R 7.99 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.