NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3653 8.3044 120.3281 54.5280 33.4037 174.3488 2 K 3.8190 8.3932 121.3146 56.2148 32.1006 175.2511 3 R 4.4362 8.1495 126.7173 55.4353 32.8367 175.7219 4 T 4.0191 8.4129 107.7621 64.0771 69.1760 174.4126 5 W 4.7957 8.1558 131.8303 56.6886 30.2263 175.5422 6 Q 4.2709 7.5035 126.3753 51.9194 28.1183 172.9355 7 P 3.1900 0.0000 0.0000 63.0164 32.0306 177.1954 8 N 4.5842 8.0969 118.8315 51.5774 41.6560 175.0985 9 R 3.9508 8.6461 128.0653 59.3554 30.2428 178.9408 10 R 3.8720 7.8883 117.9195 59.1974 30.0132 178.0526 11 K 3.8186 8.0337 118.9595 59.7040 32.2863 178.3513 12 R 4.0011 8.1678 118.5288 59.3439 29.9891 178.2978 13 A 4.0280 8.0520 120.4062 55.2652 18.3690 179.5094 14 K 4.1925 8.1779 114.1439 58.1659 32.1733 178.4724 15 T 4.3243 7.4112 115.0747 65.1471 69.7491 175.1577 16 H 4.7839 7.6764 113.9130 55.2353 29.6544 175.6829 17 G 3.9336 7.9889 110.0091 45.3723 0.0000 174.6885 18 F 4.0411 8.9623 121.0866 61.4565 39.2879 177.3469 19 R 3.8956 8.4115 116.8822 59.5240 29.0812 178.7774 20 A 3.9854 7.9168 119.8073 55.1818 18.6065 179.7619 21 R 4.1011 7.9369 116.6006 59.4938 29.8152 179.2440 22 M 3.8946 7.5663 117.9994 58.1692 31.9535 178.5040 23 R 4.0004 7.3560 117.3322 58.4293 30.9158 177.3022 24 T 4.2250 6.9832 114.2112 60.4523 68.3227 173.4284 25 P 4.3895 0.0000 0.0000 66.1801 30.9504 179.0352 26 G 3.6876 8.0304 104.2233 47.2990 0.0000 175.5213 27 G 4.0552 7.6407 109.1510 47.2206 0.0000 175.9336 28 R 3.8970 8.4061 120.9837 59.0821 30.0026 179.3164 29 K 3.9610 7.8277 117.9902 59.1406 31.8832 179.5424 30 V 3.5664 7.6027 118.4953 65.9699 31.4507 177.7453 31 L 3.9954 7.9381 118.1531 57.8524 41.4944 179.2353 32 K 3.8624 8.2127 119.3212 59.6676 31.9058 178.5663 33 R 3.8955 8.2627 117.5973 59.5155 30.2798 178.4025 34 R 4.0833 8.7329 118.1687 59.3582 30.1182 179.1037 35 R 3.9745 8.3096 118.2133 59.4832 29.9593 178.7914 36 Q 4.1296 8.1394 117.0398 57.9023 29.0885 176.9283 37 K 4.3865 8.0994 118.7661 56.1218 32.9517 176.0758 38 G 3.9239 8.0182 106.4989 46.4205 0.0000 173.9954 39 R 4.1668 7.9480 117.9258 55.5230 30.7692 178.2774 40 W 4.5879 8.7645 121.3701 58.6144 29.5435 176.6847 41 R 4.7331 7.4647 113.9231 54.3748 32.3099 175.2466 42 L 4.4723 8.7337 121.9354 55.6571 42.8464 176.8393 43 T 4.7937 7.5424 113.0979 60.5546 71.4403 172.0586 44 P 4.3287 0.0000 0.0000 62.4424 31.9825 176.2732 45 A 4.2553 8.4274 125.7010 51.9875 19.0665 176.8322 46 V 4.5733 7.9904 121.0409 61.8738 34.8509 173.0935 47 R 4.7453 8.0971 117.8072 54.5929 32.1057 173.6835 48 K 4.5095 8.1609 119.3552 55.8945 36.0228 177.1377 *49 R 4.1254 8.4184 115.9945 56.5224 30.0213 173.7413 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 4.37 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 2.60 0.00 2 K 8.39 3.82 0.00 1.79 1.74 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.42 1.51 7.81 3 R 8.15 4.44 0.00 1.90 1.95 0.00 3.45 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 1.77 1.60 0.00 4 T 8.41 4.02 4.35 0.00 0.00 0.00 0.00 0.00 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 8.16 4.80 0.00 3.30 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 6 Q 7.50 4.27 0.00 1.80 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.54 0.00 0.00 0.00 0.00 0.00 2.31 2.16 0.00 7 P 0.00 3.19 0.00 2.07 2.02 0.00 3.42 0.00 0.00 2.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.93 0.00 8 N 8.10 4.58 0.00 2.62 2.53 0.00 0.00 7.21 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 8.65 3.95 0.00 1.90 1.99 0.00 3.19 0.00 0.00 3.51 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.69 0.00 10 R 7.89 3.87 0.00 1.87 1.91 0.00 3.19 0.00 0.00 3.26 7.55 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 8.03 3.82 0.00 1.86 1.94 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 R 8.17 4.00 0.00 2.17 2.16 0.00 3.47 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.87 0.00 13 A 8.05 4.03 1.44 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 0.00 0.00 14 K 8.18 4.19 0.00 1.73 1.88 0.00 1.69 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.49 1.70 7.81 15 T 7.41 4.32 4.11 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 0.98 0.00 0.00 16 H 7.68 4.78 0.00 3.24 3.34 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 7.99 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 0.00 0.00 0.00 18 F 8.96 4.04 0.00 3.18 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 8.41 3.90 0.00 1.95 2.03 0.00 3.26 0.00 0.00 3.41 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.91 0.00 20 A 7.92 3.99 1.31 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 21 R 7.94 4.10 0.00 1.79 1.85 0.00 3.27 0.00 0.00 3.15 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.80 0.00 22 M 7.57 3.89 0.00 1.83 2.04 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.65 0.00 23 R 7.36 4.00 0.00 1.71 1.98 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 1.65 1.62 0.00 24 T 6.98 4.23 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 1.29 0.00 0.00 25 P 0.00 4.39 0.00 2.29 2.29 0.00 3.73 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.03 0.00 26 G 8.03 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.64 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 28 R 8.41 3.90 0.00 1.98 1.97 0.00 3.11 0.00 0.00 3.13 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.90 0.00 29 K 7.83 3.96 0.00 1.95 1.85 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.59 1.58 7.81 30 V 7.60 3.57 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 1.04 0.00 0.00 0.93 0.00 0.00 31 L 7.94 4.00 0.00 1.88 1.76 0.55 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 32 K 8.21 3.86 0.00 1.81 1.99 0.00 1.65 0.00 0.00 1.58 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.47 7.81 33 R 8.26 3.90 0.00 2.08 2.01 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 1.65 1.68 0.00 34 R 8.73 4.08 0.00 2.11 2.00 0.00 3.22 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 35 R 8.31 3.97 0.00 2.12 2.03 0.00 3.17 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 1.71 1.72 0.00 36 Q 8.14 4.13 0.00 2.16 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.78 0.00 0.00 0.00 0.00 0.00 2.39 2.52 0.00 37 K 8.10 4.39 0.00 1.91 1.97 0.00 1.87 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.38 1.43 7.81 38 G 8.02 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.95 4.17 0.00 1.92 2.05 0.00 3.27 0.00 0.00 3.28 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.61 0.00 40 W 8.76 4.59 0.00 3.26 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 41 R 7.46 4.73 0.00 1.82 2.00 0.00 3.19 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 42 L 8.73 4.47 0.00 1.77 1.84 1.06 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.54 4.79 4.37 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 1.31 0.00 0.00 44 P 0.00 4.33 0.00 2.10 2.00 0.00 3.87 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 2.04 2.07 0.00 45 A 8.43 4.26 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 46 V 7.99 4.57 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 0.89 0.00 0.00 1.07 0.00 0.00 47 R 8.10 4.75 0.00 1.91 1.85 0.00 3.05 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.64 0.00 48 K 8.16 4.51 0.00 1.83 1.80 0.00 1.61 0.00 0.00 1.75 0.00 0.00 2.83 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.31 1.42 7.81 *49 R 8.42 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.