NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 E 4.3026 8.4444 120.2301 55.9002 31.7761 175.8672 2 Q 4.0525 8.1854 119.8183 56.7032 29.6675 174.2232 3 T 4.5869 10.0549 122.1408 64.5422 72.8933 172.8838 4 H 5.5269 8.0655 116.2054 54.3102 34.3181 172.2031 5 R 5.0475 9.1360 118.8131 54.5303 33.5219 174.0774 6 A 4.5678 8.8714 128.6547 52.0864 19.0819 177.6957 7 I 4.3297 8.6950 114.6489 60.5511 39.3365 175.7426 8 F 5.1801 7.6301 120.1246 55.2337 42.7665 174.5996 9 R 4.3170 8.9593 122.8176 56.6905 30.8224 175.4250 10 F 5.0058 9.4987 128.3285 56.6407 42.4645 173.4508 11 V 4.2967 8.0206 126.8501 60.2161 32.4570 173.7146 12 P 4.1716 0.0000 0.0000 63.1671 31.6524 176.4488 13 R 4.4243 9.4111 119.7352 55.9271 32.4501 175.5612 14 H 5.0374 7.9636 113.9596 53.2405 31.8611 174.2959 15 E 3.9132 8.9447 122.3907 59.2686 29.5799 177.4940 16 D 4.7302 7.9825 115.4449 53.3143 40.1683 175.5692 17 E 5.0218 7.8075 119.9036 56.4055 30.6334 175.7675 18 L 4.6907 8.9504 125.6520 53.4314 43.2225 175.8639 19 E 4.4084 8.9296 127.9583 56.3608 30.5882 175.7321 20 L 5.0662 9.2415 125.6745 53.0480 46.0171 175.2627 21 E 4.9801 9.2027 121.8898 53.9465 32.9843 175.8939 22 V 3.6186 8.4269 121.9130 65.0169 31.7838 175.5619 23 D 4.5916 9.1220 125.0056 54.4660 40.5909 173.4070 24 D 4.6237 7.8620 118.5059 53.9555 41.9034 173.8510 25 P 4.8446 0.0000 0.0000 62.6390 32.4315 175.5071 26 L 5.0817 9.1076 123.1289 52.8008 46.2327 175.4920 27 L 4.9488 8.8866 124.2759 53.2749 44.0151 175.2150 28 V 4.3173 8.3605 126.9158 62.5409 31.3124 175.5413 29 E 4.2730 9.1034 128.8732 58.7238 30.4366 177.3046 30 L 4.2787 7.5973 120.4851 54.1736 45.7611 174.6787 31 Q 4.2613 8.4901 125.8684 53.8022 28.3158 175.2013 32 A 4.2277 8.4233 125.8722 51.5801 19.1535 178.8389 33 E 3.9601 8.6743 119.3795 58.7353 29.6778 177.7839 34 D 5.0094 8.1364 117.0731 53.1015 39.7526 175.6711 35 Y 3.4337 7.8641 115.4992 59.5173 36.0120 168.7920 36 W 4.8231 8.2681 117.9560 55.0510 32.9091 174.1469 37 Y 5.2256 8.4451 121.4278 56.3612 40.0364 174.5632 38 E 4.8963 9.1554 124.2094 55.4953 31.2874 175.4631 39 A 5.3477 9.5748 125.6408 50.9175 24.1410 173.5476 40 Y 5.1611 8.8969 119.6484 56.2564 41.5734 175.2390 41 N 4.6799 8.6867 126.7188 52.8928 41.4118 174.6858 *43 R 4.1822 8.5827 117.3103 56.4844 31.5358 176.9513 44 T 4.0808 7.9272 105.5600 61.6797 69.4452 175.9658 45 G 3.6772 8.2566 109.5837 45.0339 0.0000 173.2360 46 A 4.4961 7.4333 121.4258 51.5419 20.0953 176.9124 47 R 5.1461 9.3354 116.9972 54.0528 34.4934 175.9839 48 G 4.0837 7.5547 105.8491 47.0088 0.0000 171.4017 49 V 5.8096 8.1998 112.4090 59.2131 35.1470 175.1955 50 F 5.1998 8.0741 115.8252 54.9143 41.5837 171.7847 51 P 3.4896 0.0000 0.0000 61.9607 31.6468 177.2098 52 A 2.5800 8.1356 127.0577 55.2786 18.1213 178.7396 53 Y 4.3584 7.6377 109.4580 59.6580 38.2202 175.8575 54 Y 4.3885 8.5734 117.9139 58.3531 38.3622 174.4799 55 A 5.2934 7.7934 121.1658 50.2570 22.7701 175.5429 56 I 4.7750 8.5994 112.1980 58.8314 41.3460 174.7220 57 E 4.3987 8.7414 122.7452 56.5394 30.0340 177.0891 58 V 4.3459 8.0162 116.9162 60.7475 33.3429 175.1904 59 T 4.6757 8.2748 111.2313 59.5208 72.0680 173.8674 60 K 3.9357 8.3990 121.3895 57.4671 32.5529 173.8967 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 E 8.44 4.30 0.00 2.01 2.11 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 2.21 2.31 0.00 2 Q 8.19 4.05 0.00 2.13 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.83 0.00 0.00 0.00 0.00 0.00 2.38 2.68 0.00 3 T 10.05 4.59 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 1.20 0.00 0.00 4 H 8.07 5.53 0.00 3.19 3.36 0.00 5.75 0.00 0.00 0.00 0.00 6.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 R 9.14 5.05 0.00 1.81 1.68 0.00 3.07 0.00 0.00 3.45 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.55 0.00 6 A 8.87 4.57 1.14 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 0.00 0.00 0.00 0.00 0.00 0.00 7 I 8.69 4.33 1.20 0.00 0.00 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 -0.36 0.71 0.00 0.00 8 F 7.63 5.18 0.00 2.30 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 8.96 4.32 0.00 1.90 1.98 0.00 3.49 0.00 0.00 3.20 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.78 0.00 10 F 9.50 5.01 0.00 3.03 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 11 V 8.02 4.30 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 0.90 0.00 0.00 12 P 0.00 4.17 0.00 1.98 1.93 0.00 3.52 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.98 0.00 13 R 9.41 4.42 0.00 1.50 1.66 0.00 3.08 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.45 0.00 14 H 7.96 5.04 0.00 3.25 3.16 0.00 5.83 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.94 3.91 0.00 1.91 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 2.30 2.38 0.00 16 D 7.98 4.73 0.00 2.83 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 17 E 7.81 5.02 0.00 2.08 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 2.87 2.44 0.00 18 L 8.95 4.69 0.00 1.74 1.95 1.02 1.36 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 19 E 8.93 4.41 0.00 2.01 1.84 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 2.29 2.52 0.00 20 L 9.24 5.07 0.00 1.70 1.48 0.34 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 21 E 9.20 4.98 0.00 2.17 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.21 0.00 22 V 8.43 3.62 2.09 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 0.73 0.00 0.00 0.98 0.00 0.00 23 D 9.12 4.59 0.00 2.77 2.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 D 7.86 4.62 0.00 2.68 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 P 0.00 4.84 0.00 2.09 2.06 0.00 3.68 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.99 0.00 26 L 9.11 5.08 0.00 1.79 1.71 0.80 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 27 L 8.89 4.95 0.00 1.89 1.77 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 28 V 8.36 4.32 1.92 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 0.40 0.00 0.00 0.88 0.00 0.00 29 E 9.10 4.27 0.00 1.99 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.45 0.00 30 L 7.60 4.28 0.00 1.69 1.42 0.87 0.77 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 31 Q 8.49 4.26 0.00 1.86 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.80 0.00 0.00 0.00 0.00 0.00 1.16 1.81 0.00 32 A 8.42 4.23 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 33 E 8.67 3.96 0.00 1.99 2.04 0.00 0.00 0.00 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 2.24 0.00 34 D 8.14 5.01 0.00 3.01 2.88 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 0.00 0.00 0.00 35 Y 7.86 3.43 0.00 3.26 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.27 4.82 0.00 3.34 3.01 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.45 5.23 0.00 1.43 2.27 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 38 E 9.16 4.90 0.00 1.87 1.90 0.00 0.00 0.00 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 2.40 0.00 39 A 9.57 5.35 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.90 5.16 0.00 3.09 2.99 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 0.00 0.00 0.00 41 N 8.69 4.68 0.00 2.70 2.53 0.00 0.00 6.36 7.67 0.00 0.00 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 R 8.58 4.18 0.00 1.80 2.11 0.00 3.27 0.00 0.00 3.26 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.61 0.00 44 T 7.93 4.08 4.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 45 G 8.26 3.68 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 A 7.43 4.50 1.26 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 0.00 0.00 0.00 0.00 0.00 0.00 47 R 9.34 5.15 0.00 1.76 1.91 0.00 3.47 0.00 0.00 3.33 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.93 0.00 48 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 49 V 8.20 5.81 2.32 0.00 0.00 0.00 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 1.00 0.00 0.00 50 F 8.07 5.20 0.00 2.46 3.14 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 0.00 0.00 0.00 0.00 51 P 0.00 3.49 0.00 1.68 1.42 0.00 2.20 0.00 0.00 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.65 0.00 52 A 8.14 2.58 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 Y 7.64 4.36 0.00 3.09 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 54 Y 8.57 4.39 0.00 3.18 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 A 7.79 5.29 1.42 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 0.00 0.00 0.00 56 I 8.60 4.78 1.88 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 1.29 0.88 0.00 0.00 57 E 8.74 4.40 0.00 1.83 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.33 0.00 58 V 8.02 4.35 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 0.64 0.00 0.00 0.91 0.00 0.00 59 T 8.27 4.68 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 1.20 0.00 0.00 60 K 8.40 3.94 0.00 1.74 1.71 0.00 1.69 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.17 1.25 7.81 * Residues marked with a * may have inaccurate shift predictions.