NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.6938 8.3193 116.7501 58.3695 64.5884 172.8019 2 K 4.7249 8.3680 123.1752 53.5352 35.9696 173.3206 3 Y 4.9145 9.3265 124.0687 56.3567 40.3845 175.2691 4 E 4.9776 9.6644 125.8345 54.5591 31.5453 173.2422 5 Y 5.0967 9.0678 125.7490 55.3943 40.6536 174.9664 6 T 5.0249 8.5633 120.7640 61.9163 70.7046 174.9803 7 I 4.4519 8.4278 123.6237 61.1979 39.3746 176.8743 *9 S 4.4103 8.0140 113.2751 57.3805 63.8220 171.8454 10 Y 4.2571 7.8200 120.9716 56.2352 40.2735 174.1030 11 T 4.6122 7.9357 124.0089 62.3789 69.9674 174.1496 12 F 4.8404 8.8994 126.1837 55.9826 40.9015 175.3120 13 R 4.7836 8.3795 122.9645 54.7579 32.9512 175.3652 14 G 4.0029 8.0619 113.2893 44.8016 0.0000 170.4352 15 P 4.7755 0.0000 0.0000 62.5472 32.7391 173.8181 16 G 3.7297 8.8853 110.8295 46.3969 0.0000 174.8151 17 C 4.5651 8.2507 123.7669 54.8319 39.0979 171.7377 18 P 4.4516 0.0000 0.0000 61.8608 32.6889 175.9957 19 T 4.5179 7.9772 112.3480 60.7051 68.8146 173.5559 20 V 4.6036 7.8771 117.8103 58.9629 35.1230 175.7652 21 K 4.3366 8.3334 120.7359 55.7867 33.7036 176.4292 22 P 4.4723 0.0000 0.0000 62.6452 28.5284 175.8270 *24 V 3.9562 7.6263 117.7440 62.7584 32.7736 175.0331 25 T 4.4623 8.1907 115.8214 59.9273 70.1919 173.3528 26 I 4.3679 8.2925 126.7840 60.9999 39.5275 175.0481 27 R 4.5607 8.7830 125.6459 54.9845 33.3400 172.7511 28 C 5.1721 8.9453 127.2360 55.3397 44.6703 173.0331 29 E 4.3221 8.7270 125.4927 56.5864 28.8237 176.5893 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 S 8.32 4.69 0.00 3.79 3.90 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 0.00 0.00 0.00 2 K 8.37 4.72 0.00 2.10 1.90 0.00 1.50 0.00 0.00 1.86 0.00 0.00 2.94 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.53 7.81 3 Y 9.33 4.91 0.00 3.01 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 4 E 9.66 4.98 0.00 1.98 1.89 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 2.23 2.23 0.00 5 Y 9.07 5.10 0.00 3.06 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 6 T 8.56 5.02 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 1.22 0.00 0.00 7 I 8.43 4.45 1.89 0.00 0.00 -0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.38 0.84 0.00 0.00 *9 S 8.01 4.41 0.00 3.87 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 10 Y 7.82 4.26 0.00 2.84 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 11 T 7.94 4.61 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 1.21 0.00 0.00 12 F 8.90 4.84 0.00 3.31 3.12 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 0.00 0.00 0.00 0.00 13 R 8.38 4.78 0.00 1.59 1.75 0.00 3.20 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 1.49 1.54 0.00 14 G 8.06 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 P 0.00 4.78 0.00 2.24 2.11 0.00 3.93 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 2.03 2.01 0.00 16 G 8.89 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.25 4.57 0.00 2.96 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 18 P 0.00 4.45 0.00 2.04 1.90 0.00 3.36 0.00 0.00 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.47 0.00 19 T 7.98 4.52 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 1.20 0.00 0.00 20 V 7.88 4.60 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.00 0.00 1.07 0.00 0.00 21 K 8.33 4.34 0.00 1.86 1.83 0.00 1.49 0.00 0.00 1.72 0.00 0.00 3.02 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.42 1.55 7.81 22 P 0.00 4.47 0.00 2.07 2.08 0.00 3.72 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.08 0.00 *24 V 7.63 3.96 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 0.88 0.00 0.00 0.89 0.00 0.00 25 T 8.19 4.46 4.28 0.00 0.00 0.00 0.00 0.00 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 I 8.29 4.37 2.02 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.09 1.04 0.00 0.00 27 R 8.78 4.56 0.00 1.94 1.75 0.00 3.36 0.00 0.00 3.30 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.59 0.00 28 C 8.95 5.17 0.00 3.07 3.02 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 0.00 0.00 0.00 0.00 29 E 8.73 4.32 0.00 1.93 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 2.34 2.42 0.00 * Residues marked with a * may have inaccurate shift predictions.