NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 Q 4.1830 8.3444 121.7099 55.8646 30.1093 173.8086 3 V 3.9310 8.3660 125.2548 60.2224 32.6691 169.5187 4 V 4.0591 8.3400 127.9918 60.9080 32.5725 174.6714 5 R 4.0212 8.4233 128.6911 56.3966 30.4396 175.6880 6 T 4.2095 8.3500 122.3555 62.3529 69.5575 174.1761 7 K 4.3660 8.3070 127.0697 54.3676 32.9096 175.0156 8 N 4.5679 8.5233 124.5485 52.9193 39.2338 175.2276 9 V 4.3828 7.9899 121.3373 61.1964 34.8538 174.0540 10 T 4.4022 8.2514 120.2127 59.8596 68.3223 173.9368 11 L 4.1782 8.4757 131.3198 55.6585 42.6697 176.1367 12 K 4.9446 8.5983 123.8459 54.0325 36.9036 173.6558 13 P 5.8500 0.0000 0.0000 62.1500 32.6352 175.1135 *15 D 4.4706 8.5026 120.5099 53.8259 42.3273 176.6895 16 V 3.4970 8.1277 122.8130 64.6645 31.3769 178.3827 17 E 3.8990 8.1945 119.1873 59.0087 29.1895 178.8432 18 E 3.7225 7.7832 118.8036 59.1182 29.6216 178.4370 19 A 2.9881 7.1736 119.5134 54.7140 18.3034 179.3059 20 R 3.7746 7.4078 116.1891 59.3353 30.4499 178.0459 21 L 3.9944 7.5999 120.0448 58.2339 41.8531 181.1124 22 Q 3.7831 7.7253 116.7216 55.9935 29.1275 177.7013 *24 E 4.3549 8.2467 121.5371 56.6414 31.4730 177.8353 25 L 4.1904 7.7117 115.2129 55.0715 40.9671 177.6297 26 L 4.5054 7.9473 116.0837 53.6062 46.2137 176.1504 27 G 4.0307 7.8775 105.1128 46.4904 0.0000 172.1176 28 H 4.9245 7.8433 117.2921 54.8371 31.7402 176.5352 29 D 4.5720 8.4966 118.1081 54.7643 39.8739 173.3274 30 F 5.5368 8.4904 116.8248 55.7632 43.0043 174.3444 31 F 4.5791 9.9679 125.9742 56.8212 42.5435 172.6121 32 I 5.2531 8.0782 127.0301 59.7754 39.5276 173.8356 33 Y 4.9280 9.2170 126.4650 56.6143 42.4381 172.8756 34 T 4.9117 8.8147 114.6227 59.8989 69.4915 172.8881 35 D 4.8134 8.4972 129.3714 54.9367 41.5440 177.4036 36 S 4.2651 9.2578 120.9040 61.2191 63.2358 175.1506 37 E 4.3422 8.2750 118.4446 58.0716 30.2096 176.9334 38 D 4.3277 8.5370 117.3302 55.1514 41.3650 177.4364 39 G 3.9223 8.6013 106.4344 45.1015 0.0000 173.2141 40 A 4.4685 7.8092 121.6116 51.0264 20.9225 176.8982 41 T 4.3078 8.3297 116.4361 63.7763 69.6564 173.4331 42 N 5.3337 9.5015 124.9059 51.3467 42.4582 173.9727 43 I 5.1201 9.1351 123.1734 59.4848 40.0437 174.3766 44 L 4.8980 9.5257 131.0818 54.9658 43.5033 175.1659 45 Y 5.7371 8.3356 122.3241 56.1814 41.8603 173.5470 46 R 4.6392 8.2809 122.3541 55.2875 31.0484 176.4412 47 R 4.4009 8.9725 126.4234 55.7538 30.8265 177.3331 48 E 4.0717 8.5861 119.2671 58.5967 29.8733 177.3288 49 D 4.3673 8.0481 117.6960 56.2597 41.4887 176.1922 50 G 4.0639 8.0674 106.3471 45.4669 0.0000 173.4306 51 N 4.7043 7.8684 116.4329 52.8059 40.3667 174.0437 52 L 4.7723 8.2401 119.6071 53.7309 43.5626 176.7973 53 G 3.5129 8.3816 108.5349 43.9769 0.0000 171.1301 54 L 5.2475 8.4680 125.0887 53.1685 44.2395 175.2847 55 I 4.6623 8.9440 127.3458 59.5207 40.1076 174.2589 56 E 4.8826 8.7843 126.6500 54.3914 31.3761 175.3801 57 A 4.3310 8.7422 130.7229 50.3799 18.7547 176.6745 58 K 3.9229 8.5298 123.6500 57.1305 32.2939 177.6931 59 L 4.2016 8.7605 127.0095 57.4926 40.8063 176.6434 60 E 4.0386 7.5058 124.2931 56.1289 29.3393 176.3585 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 2 Q 8.34 4.18 0.00 2.02 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.69 0.00 0.00 0.00 0.00 0.00 2.23 2.35 0.00 3 V 8.37 3.93 2.07 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 0.81 0.00 0.00 0.92 0.00 0.00 4 V 8.34 4.06 2.06 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 0.81 0.00 0.00 0.91 0.00 0.00 5 R 8.42 4.02 0.00 1.80 1.82 0.00 3.27 0.00 0.00 3.22 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.64 0.00 6 T 8.35 4.21 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 1.24 0.00 0.00 7 K 8.31 4.37 0.00 1.65 1.67 0.00 1.73 0.00 0.00 1.71 0.00 0.00 2.99 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.29 1.41 7.81 8 N 8.52 4.57 0.00 2.72 2.72 0.00 0.00 6.84 7.68 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 9 V 7.99 4.38 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.87 0.00 0.00 10 T 8.25 4.40 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 1.22 0.00 0.00 11 L 8.48 4.18 0.00 1.67 1.58 0.90 0.57 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 K 8.60 4.94 0.00 1.81 1.69 0.00 1.79 0.00 0.00 1.92 0.00 0.00 2.92 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.47 1.71 7.81 13 P 0.00 5.85 0.00 2.13 2.10 0.00 3.46 0.00 0.00 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.84 0.00 *15 D 8.50 4.47 0.00 2.78 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.13 3.50 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 0.81 0.00 0.00 0.95 0.00 0.00 17 E 8.19 3.90 0.00 2.00 1.97 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 2.44 2.40 0.00 18 E 7.78 3.72 0.00 1.96 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.23 0.00 19 A 7.17 2.99 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 R 7.41 3.77 0.00 1.71 1.98 0.00 3.21 0.00 0.00 3.07 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.53 0.00 21 L 7.60 3.99 0.00 1.81 1.62 0.85 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 22 Q 7.73 3.78 0.00 1.19 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.34 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 *24 E 8.25 4.35 0.00 2.24 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.38 0.00 25 L 7.71 4.19 0.00 1.77 1.66 0.88 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 26 L 7.95 4.51 0.00 1.29 1.26 0.99 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.88 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.84 4.92 0.00 3.30 3.55 0.00 5.75 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 D 8.50 4.57 0.00 2.82 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 30 F 8.49 5.54 0.00 2.93 2.94 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 0.00 0.00 0.00 31 F 9.97 4.58 0.00 3.13 2.97 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 32 I 8.08 5.25 1.90 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.19 0.81 0.00 0.00 33 Y 9.22 4.93 0.00 3.47 3.37 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 0.00 34 T 8.81 4.91 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 35 D 8.50 4.81 0.00 2.95 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 S 9.26 4.27 0.00 4.06 4.07 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 0.00 0.00 0.00 0.00 37 E 8.28 4.34 0.00 2.00 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 2.28 2.24 0.00 38 D 8.54 4.33 0.00 2.62 2.94 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 0.00 0.00 0.00 39 G 8.60 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 40 A 7.81 4.47 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.33 4.31 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 1.16 0.00 0.00 42 N 9.50 5.33 0.00 1.44 2.37 0.00 0.00 6.34 7.44 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 43 I 9.14 5.12 2.05 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 1.19 0.67 1.23 0.00 0.00 44 L 9.53 4.90 0.00 1.99 1.71 0.84 0.55 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 45 Y 8.34 5.74 0.00 2.80 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 46 R 8.28 4.64 0.00 1.77 1.79 0.00 3.36 0.00 0.00 3.20 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.76 0.00 47 R 8.97 4.40 0.00 1.95 1.95 0.00 3.26 0.00 0.00 3.08 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.61 0.00 48 E 8.59 4.07 0.00 1.93 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.37 0.00 49 D 8.05 4.37 0.00 2.70 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 50 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 51 N 7.87 4.70 0.00 2.63 2.72 0.00 0.00 7.12 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 L 8.24 4.77 0.00 1.41 1.41 0.84 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 53 G 8.38 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 8.47 5.25 0.00 1.60 1.57 1.15 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 55 I 8.94 4.66 2.08 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.18 0.97 0.00 0.00 56 E 8.78 4.88 0.00 1.95 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 2.16 2.24 0.00 57 A 8.74 4.33 1.23 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 0.00 0.00 0.00 58 K 8.53 3.92 0.00 1.80 1.72 0.00 1.72 0.00 0.00 1.87 0.00 0.00 2.92 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.60 1.42 7.81 59 L 8.76 4.20 0.00 1.76 1.77 0.91 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 60 E 7.51 4.04 0.00 2.00 1.85 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 2.32 2.46 0.00 * Residues marked with a * may have inaccurate shift predictions.