NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3651 8.3049 120.3282 54.4917 33.3435 174.8260 2 K 3.7045 8.5997 121.3876 56.5919 31.9958 175.7274 3 R 4.3834 8.1930 123.6279 55.2960 32.1482 176.8253 4 T 3.9199 8.5723 110.0423 64.5297 68.7008 174.4585 5 W 4.7927 8.1734 133.2057 56.7637 30.1645 175.4095 6 Q 4.1826 7.8590 125.7610 51.9286 28.7228 172.3679 7 P 3.1586 0.0000 0.0000 63.0608 31.6136 177.2372 8 N 4.4974 8.1780 119.9292 51.4866 40.7542 174.5961 9 R 3.9213 8.6770 128.3312 59.5246 30.1822 178.5954 10 R 3.8523 7.9519 117.4460 59.3096 30.0843 177.9566 11 K 3.8720 8.0174 118.7399 59.6260 32.1955 178.1349 12 R 3.9757 8.1862 118.5578 59.5854 30.0036 178.0937 13 A 4.0068 8.2551 120.4170 55.1533 18.2401 179.1820 14 K 3.7744 8.5300 117.2131 60.1169 32.2476 178.8323 15 T 4.0829 8.3802 114.7166 66.4290 68.5965 176.4284 16 H 5.0761 7.7591 114.9074 54.7104 29.8886 175.5864 17 G 3.9385 7.5659 108.9689 44.2710 0.0000 175.0396 18 F 4.0118 8.6538 121.4224 61.3923 39.5276 177.4833 19 R 4.0599 8.2753 117.0471 58.9927 29.6484 178.8183 20 A 3.9612 7.8067 119.4672 55.1552 18.8526 179.3277 21 R 3.9356 8.0095 116.6107 59.8535 29.9586 178.9308 22 M 3.8402 7.6775 117.1413 59.3213 31.9858 178.2248 23 R 3.7491 7.6365 115.5449 59.5075 30.9495 176.5826 24 T 4.1311 7.1262 112.8623 61.0158 68.1376 174.1684 25 P 4.4630 0.0000 0.0000 65.2648 31.1770 179.1476 26 G 3.6464 8.1365 106.4829 47.7880 0.0000 176.1009 27 G 3.9389 7.8992 109.6310 46.7684 0.0000 175.7283 28 R 3.8153 7.8164 120.0034 59.0709 30.0900 179.1173 29 K 3.8290 7.6970 118.1859 59.3650 32.0855 178.9916 30 V 3.6094 7.7210 118.8469 65.6556 31.4051 178.1412 31 L 3.9099 7.8219 118.8308 57.7064 41.4274 179.0111 32 K 3.8622 8.6550 120.0554 59.7907 31.7604 178.6381 33 R 3.8999 8.1452 118.1081 59.4357 30.3119 178.4955 34 R 4.0833 7.9900 117.9192 59.3010 29.8141 178.9805 35 R 3.9657 8.5577 118.8753 59.2875 29.8153 177.9125 36 Q 3.9440 7.7443 117.9919 57.7623 29.2210 177.0191 37 K 4.2295 7.8188 119.8592 57.1230 32.3954 176.9687 38 G 4.0774 7.5494 106.7110 45.5549 0.0000 173.7671 39 R 4.1839 7.8689 117.8862 55.5385 30.7004 177.4801 40 W 4.4192 8.8802 121.7699 58.7487 29.4212 176.3081 41 R 4.5782 7.8199 116.0407 54.0736 30.8830 175.3883 42 L 4.0671 8.6318 123.0575 57.5530 41.9761 178.1656 43 T 4.4975 7.5367 111.3585 59.7359 68.9936 172.4587 44 P 4.4106 0.0000 0.0000 62.1960 31.9485 176.0841 45 A 4.3812 8.3510 124.1904 51.5074 19.3655 177.6208 46 V 4.2537 7.9751 120.6566 62.1424 34.3397 172.2067 47 R 4.7288 8.4953 122.8033 54.4539 32.5497 173.0825 48 K 4.4912 8.3052 118.8176 55.1245 35.3814 177.4072 *49 R 4.1415 8.3628 116.8134 56.8138 30.0213 172.2108 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 2.03 2.08 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.58 0.00 2 K 8.60 3.70 0.00 1.81 1.81 0.00 1.63 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.44 1.58 7.81 3 R 8.19 4.38 0.00 1.86 1.93 0.00 3.41 0.00 0.00 3.30 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.60 0.00 4 T 8.57 3.92 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 8.17 4.79 0.00 3.21 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 6 Q 7.86 4.18 0.00 1.87 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.58 0.00 0.00 0.00 0.00 0.00 2.46 2.20 0.00 7 P 0.00 3.16 0.00 1.94 1.61 0.00 3.37 0.00 0.00 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.77 0.00 8 N 8.18 4.50 0.00 2.63 2.55 0.00 0.00 7.19 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 8.68 3.92 0.00 1.88 2.01 0.00 3.19 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.72 0.00 10 R 7.95 3.85 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 1.70 0.00 11 K 8.02 3.87 0.00 1.99 1.97 0.00 1.67 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.50 1.59 7.81 12 R 8.19 3.98 0.00 2.03 2.14 0.00 3.56 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.92 0.00 13 A 8.26 4.01 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 8.53 3.77 0.00 2.00 1.87 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.55 7.81 15 T 8.38 4.08 4.21 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 0.84 0.00 0.00 16 H 7.76 5.08 0.00 3.17 3.29 0.00 5.66 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.57 3.94 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 0.00 0.00 0.00 18 F 8.65 4.01 0.00 3.21 3.07 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 19 R 8.28 4.06 0.00 1.97 2.04 0.00 3.24 0.00 0.00 3.41 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.88 0.00 20 A 7.81 3.96 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 3.94 0.00 1.70 2.00 0.00 3.41 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 1.82 1.74 0.00 22 M 7.68 3.84 0.00 1.89 2.26 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 1.99 0.00 23 R 7.64 3.75 0.00 1.98 1.91 0.00 3.32 0.00 0.00 3.15 7.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.80 0.00 24 T 7.13 4.13 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 1.27 0.00 0.00 25 P 0.00 4.46 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 8.14 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 3.94 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 0.00 0.00 0.00 28 R 7.82 3.82 0.00 1.87 1.95 0.00 3.10 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 1.57 1.84 0.00 29 K 7.70 3.83 0.00 1.96 1.94 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.44 7.81 30 V 7.72 3.61 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.98 0.00 0.00 31 L 7.82 3.91 0.00 1.88 1.66 0.44 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.65 3.86 0.00 1.77 1.97 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.47 7.81 33 R 8.15 3.90 0.00 2.08 2.03 0.00 3.31 0.00 0.00 3.22 7.56 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 7.99 4.08 0.00 2.15 1.99 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 1.66 1.73 0.00 35 R 8.56 3.97 0.00 2.04 1.96 0.00 3.12 0.00 0.00 3.14 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 36 Q 7.74 3.94 0.00 2.11 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.75 0.00 0.00 0.00 0.00 0.00 2.37 2.37 0.00 37 K 7.82 4.23 0.00 1.96 1.96 0.00 1.82 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.43 1.45 7.81 38 G 7.55 4.08 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 0.00 0.00 0.00 39 R 7.87 4.18 0.00 1.88 1.95 0.00 3.37 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.62 0.00 40 W 8.88 4.42 0.00 3.22 3.30 0.00 0.00 0.00 0.00 0.00 0.00 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 7.82 4.58 0.00 1.83 2.10 0.00 3.27 0.00 0.00 3.30 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.72 0.00 42 L 8.63 4.07 0.00 1.79 1.82 1.09 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.54 4.50 4.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 44 P 0.00 4.41 0.00 2.15 2.00 0.00 3.95 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 2.05 2.08 0.00 45 A 8.35 4.38 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 7.98 4.25 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 0.81 0.00 0.00 1.03 0.00 0.00 47 R 8.50 4.73 0.00 1.89 1.90 0.00 3.09 0.00 0.00 3.24 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.70 0.00 48 K 8.31 4.49 0.00 1.73 1.76 0.00 1.80 0.00 0.00 1.76 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.33 1.33 7.81 *49 R 8.36 4.14 0.00 1.57 1.74 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.