NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2645 8.3049 120.3414 55.2912 33.3842 174.3589 2 Q 4.4269 8.2239 124.3597 53.8505 30.6656 173.3487 3 Y 4.8852 8.3831 119.7184 55.9075 42.0252 174.8492 4 K 4.8035 8.6887 122.1612 54.9345 35.7149 175.6234 5 V 4.3410 8.3676 120.1609 61.0164 34.0962 174.4531 6 I 4.2667 8.2156 127.1815 59.4762 38.8484 175.4359 7 L 4.3836 7.9822 125.5476 52.2066 41.5784 175.4292 8 N 4.1755 8.3348 120.2511 54.9945 39.5698 176.2322 9 G 3.6979 8.3502 107.3070 44.8570 0.0000 174.3308 *18 T 4.2838 8.1922 120.7815 63.2988 70.0388 173.8496 19 E 4.5713 7.9568 117.6584 55.8169 31.3886 175.4923 20 A 4.2391 7.7647 122.8419 51.1801 19.6028 177.6797 21 V 3.7560 7.8593 118.1739 62.6462 32.4082 175.4674 22 D 4.5436 8.4468 121.7711 53.2091 41.8826 176.3067 23 A 3.9392 8.6560 129.3135 55.2800 18.5957 178.7593 24 A 3.9343 8.0590 118.6077 55.6844 18.4217 179.6779 25 T 3.8099 8.2638 114.0149 66.7944 68.5500 176.2071 26 F 4.0671 7.9819 121.8902 61.6275 39.2823 176.8982 27 E 3.6497 8.1934 117.7451 59.3126 29.1848 179.6530 28 K 4.0155 7.9377 117.8625 59.4988 32.0966 179.3210 29 V 3.5701 8.1046 118.9226 66.2035 31.3468 178.3131 30 V 3.5932 7.7794 117.6969 65.9687 31.4000 177.9112 31 K 4.0818 8.7368 119.8745 59.4159 31.8665 178.5672 32 Q 3.9373 8.9180 120.3113 59.2291 28.9241 177.5797 33 F 3.9478 8.4583 121.9023 61.5947 39.1954 177.3016 34 F 3.8870 8.4862 116.9387 60.6643 38.8864 177.3895 35 N 4.4081 8.6152 116.4511 56.6099 38.0571 177.2020 36 D 4.4451 8.2060 119.8449 56.7638 40.8338 177.3647 37 N 4.6793 7.1993 115.1110 52.3840 38.7350 175.1774 38 G 3.7871 7.8347 107.6409 46.6576 0.0000 174.9063 39 V 4.2302 7.9251 113.0670 59.0801 33.6828 174.8600 40 D 4.6676 8.0705 124.4894 52.4816 41.9250 175.6001 41 G 3.9457 7.9757 113.5972 44.9547 0.0000 171.1123 42 E 4.4816 7.8327 118.1939 53.8526 32.6101 174.6403 43 W 4.2030 8.7077 124.8283 56.6106 29.2235 175.8985 44 T 4.7353 8.1987 113.3918 59.6458 70.8989 173.5831 45 Y 4.3190 8.4301 120.2723 57.9118 38.7788 175.3965 46 D 4.8162 8.4912 122.7336 53.2535 42.3468 176.1175 47 D 4.6061 8.3458 120.3662 53.5462 41.6169 176.4469 48 A 4.1767 8.3737 123.6010 52.9492 18.8920 177.3937 49 T 4.7085 8.2675 116.9158 61.5903 72.1182 173.6721 50 K 4.7078 8.6225 124.3363 54.8042 34.8303 175.6908 51 T 4.5945 8.1705 118.3442 61.5011 71.5994 173.6595 52 F 4.2011 8.8601 127.7981 57.9182 39.1876 174.7038 53 T 4.2977 7.5877 125.6660 61.5014 69.3702 174.9617 54 V 3.6607 8.1610 127.1933 62.4542 32.1494 175.7349 55 T 3.9313 8.4294 124.4554 63.8111 68.9198 174.1258 56 E 4.2655 8.6561 124.4993 56.4841 29.8749 175.8088 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 4.26 0.00 1.87 1.93 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 2.08 0.00 2 Q 8.22 4.43 0.00 2.07 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.54 0.00 0.00 0.00 0.00 0.00 2.26 2.39 0.00 3 Y 8.38 4.89 0.00 3.00 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 K 8.69 4.80 0.00 1.86 1.81 0.00 1.54 0.00 0.00 1.67 0.00 0.00 2.89 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 1.42 7.81 5 V 8.37 4.34 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.41 0.00 0.00 1.02 0.00 0.00 6 I 8.22 4.27 1.81 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.60 0.86 0.00 0.00 7 L 7.98 4.38 0.00 1.42 1.45 0.52 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.33 4.18 0.00 2.67 2.74 0.00 0.00 7.42 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 G 8.35 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.19 4.28 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 19 E 7.96 4.57 0.00 1.87 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.26 0.00 20 A 7.76 4.24 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 21 V 7.86 3.76 2.02 0.00 0.00 0.00 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 0.90 0.00 0.00 22 D 8.45 4.54 0.00 2.75 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 23 A 8.66 3.94 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 24 A 8.06 3.93 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 25 T 8.26 3.81 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 1.24 0.00 0.00 26 F 7.98 4.07 0.00 3.09 3.22 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 0.00 27 E 8.19 3.65 0.00 2.14 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 2.35 0.00 28 K 7.94 4.02 0.00 2.03 1.89 0.00 1.71 0.00 0.00 1.60 0.00 0.00 2.93 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.50 1.67 7.81 29 V 8.10 3.57 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 1.01 0.00 0.00 30 V 7.78 3.59 2.35 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 1.29 0.00 0.00 0.29 0.00 0.00 31 K 8.74 4.08 0.00 2.08 2.04 0.00 1.84 0.00 0.00 1.64 0.00 0.00 2.90 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.49 1.55 7.81 32 Q 8.92 3.94 0.00 2.35 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.48 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 33 F 8.46 3.95 0.00 3.14 3.13 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 0.00 0.00 0.00 0.00 34 F 8.49 3.89 0.00 3.31 3.31 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 35 N 8.62 4.41 0.00 2.95 2.88 0.00 0.00 7.10 7.80 0.00 0.00 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 D 8.21 4.45 0.00 2.54 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 37 N 7.20 4.68 0.00 2.47 2.66 0.00 0.00 7.03 7.51 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 38 G 7.83 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.93 4.23 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.80 0.00 0.00 1.23 0.00 0.00 40 D 8.07 4.67 0.00 2.60 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 41 G 7.98 3.95 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 E 7.83 4.48 0.00 1.79 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 2.42 0.00 43 W 8.71 4.20 0.00 3.28 3.05 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 0.00 0.00 0.00 44 T 8.20 4.74 4.30 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 1.27 0.00 0.00 45 Y 8.43 4.32 0.00 3.05 2.95 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 0.00 0.00 0.00 0.00 46 D 8.49 4.82 0.00 2.75 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.35 4.61 0.00 2.69 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 A 8.37 4.18 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.27 4.71 4.27 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 1.24 0.00 0.00 50 K 8.62 4.71 0.00 1.74 1.71 0.00 1.70 0.00 0.00 1.73 0.00 0.00 2.88 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.34 1.43 7.81 51 T 8.17 4.59 4.25 0.00 0.00 0.00 0.00 0.00 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 52 F 8.86 4.20 0.00 3.01 3.04 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 0.00 0.00 0.00 53 T 7.59 4.30 4.05 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 0.00 0.00 1.13 0.00 0.00 54 V 8.16 3.66 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 0.82 0.00 0.00 1.04 0.00 0.00 55 T 8.43 3.93 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 1.19 0.00 0.00 56 E 8.66 4.27 0.00 1.91 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 2.33 2.19 0.00 * Residues marked with a * may have inaccurate shift predictions.