NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.4888 8.3349 116.8206 59.0550 65.0493 174.9754 4 H 4.0067 7.6949 116.0362 56.7388 29.4203 174.0115 5 F 5.6248 7.9908 115.8930 54.9098 42.5702 175.7453 6 N 5.1880 9.7665 119.9082 53.7751 40.4073 177.3055 7 D 4.8391 8.9004 112.0827 52.9030 45.1016 174.0526 8 C 4.7380 8.6191 120.2476 55.8946 41.9678 174.5341 9 P 4.4440 0.0000 0.0000 61.2346 30.3258 177.9301 10 D 4.4832 8.8802 124.0304 56.2666 39.6647 178.5733 11 S 4.5272 8.3242 124.1384 58.2944 61.8592 174.2584 *12 H 4.2963 8.7863 121.8008 57.1377 29.5575 178.2892 13 T 3.5144 9.2053 117.7327 59.4145 66.6918 170.9901 14 Q 5.3613 8.6833 121.2156 56.4596 30.4210 174.2743 15 F 4.2089 8.5827 125.0462 61.3258 39.7902 176.0804 16 C 4.2678 7.7650 116.6410 56.2753 40.8081 173.7901 17 F 4.2827 8.5887 123.3814 59.9446 39.4584 176.1474 18 H 4.6334 7.6625 117.2227 52.5960 28.7117 171.9961 19 G 4.3750 7.2007 105.0439 46.4994 0.0000 171.5215 20 T 4.6713 7.5956 109.4325 60.3308 71.0458 174.6376 21 C 5.1002 8.6865 124.2289 56.2733 46.1025 172.7133 22 R 4.9396 8.7435 120.4389 54.7248 33.0983 173.3183 23 F 4.7326 8.9051 123.5271 56.9545 41.6425 175.0138 24 L 4.5213 8.2229 127.2076 53.2609 40.3726 177.6939 25 V 3.6496 8.4314 123.5924 65.8460 31.6237 177.1510 26 Q 3.8639 7.6823 118.5523 58.5391 28.6074 176.3537 27 E 3.8622 8.5411 121.1610 57.2306 30.5087 176.7918 28 D 4.2552 7.7042 115.9301 52.8018 39.4983 172.2079 29 K 4.1303 5.6600 122.1458 55.2950 35.0059 172.5975 30 P 4.8885 0.0000 0.0000 62.5340 32.3920 175.3410 31 A 4.9628 9.0650 123.9886 50.7240 23.3219 173.8303 32 C 5.5223 8.7827 115.3085 55.2063 45.6359 174.3071 33 V 4.3398 8.1716 118.7144 61.5925 33.7382 173.9957 34 C 5.0279 8.8037 125.4421 56.6748 39.7551 173.6224 35 H 4.8339 9.7639 119.9057 55.2390 29.6949 175.4033 36 S 4.1466 8.7651 115.8067 60.6271 63.1769 174.7238 37 G 3.9046 9.8568 110.4045 45.3066 0.0000 172.0971 38 Y 5.0879 7.3502 114.7979 56.3822 42.1731 174.4559 39 V 4.4898 9.2936 114.5285 60.0332 36.4286 174.5468 40 G 4.2747 9.0345 107.6566 44.5027 0.0000 174.9029 41 A 4.2397 8.6382 123.8897 54.5257 18.5724 178.8348 42 R 4.1437 8.1326 112.9673 55.1808 29.9928 175.0488 43 C 4.6700 8.4641 114.9076 58.0214 38.3648 174.9745 44 E 4.2469 8.4486 118.0683 58.4234 30.6250 176.2309 45 H 5.1950 8.2605 117.8108 53.6725 31.2437 174.2622 46 A 3.7153 8.5785 125.0262 51.6648 19.0722 178.0062 47 D 4.4918 8.4128 122.8481 51.5880 37.7228 176.9470 48 L 3.7731 8.1140 126.5554 58.8450 42.4568 178.9233 49 L 4.2175 7.1506 118.6238 52.1259 38.8110 176.9572 50 A 4.0611 8.0877 124.2451 51.5534 18.6657 177.6597 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 3 S 8.33 4.49 0.00 3.87 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 4 H 7.69 4.01 0.00 2.21 1.91 0.00 5.56 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 F 7.99 5.62 0.00 2.92 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 6 N 9.77 5.19 0.00 2.82 2.04 0.00 0.00 6.94 7.73 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 7 D 8.90 4.84 0.00 2.61 2.51 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 8 C 8.62 4.74 0.00 3.00 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 9 P 0.00 4.44 0.00 1.97 1.67 0.00 3.70 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.80 0.00 10 D 8.88 4.48 0.00 2.64 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.32 4.53 0.00 3.67 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 *12 H 8.79 4.30 0.00 2.88 2.89 0.00 7.32 0.00 0.00 0.00 0.00 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 T 9.21 3.51 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 1.21 0.00 0.00 14 Q 8.68 5.36 0.00 2.21 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.84 7.04 0.00 0.00 0.00 0.00 0.00 2.07 2.01 0.00 15 F 8.58 4.21 0.00 2.84 3.06 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 16 C 7.76 4.27 0.00 3.04 2.85 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 0.00 0.00 0.00 17 F 8.59 4.28 0.00 3.21 2.83 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 0.00 0.00 0.00 18 H 7.66 4.63 0.00 2.85 2.44 0.00 5.73 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 G 7.20 4.38 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 0.00 20 T 7.60 4.67 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 1.24 0.00 0.00 21 C 8.69 5.10 0.00 3.07 3.06 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 22 R 8.74 4.94 0.00 2.03 1.98 0.00 2.90 0.00 0.00 3.34 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.82 0.00 23 F 8.91 4.73 0.00 3.25 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 24 L 8.22 4.52 0.00 1.52 1.44 0.86 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 25 V 8.43 3.65 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 0.72 0.00 0.00 1.01 0.00 0.00 26 Q 7.68 3.86 0.00 2.08 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.75 0.00 0.00 0.00 0.00 0.00 2.39 2.44 0.00 27 E 8.54 3.86 0.00 1.88 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 2.26 2.20 0.00 28 D 7.70 4.26 0.00 2.77 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 29 K 5.66 4.13 0.00 1.71 1.75 0.00 1.47 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 2.60 0.00 0.00 0.00 0.00 1.15 1.00 7.81 30 P 0.00 4.89 0.00 1.42 1.90 0.00 3.39 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 2.29 0.00 31 A 9.07 4.96 1.22 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 0.00 0.00 32 C 8.78 5.52 0.00 2.80 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 33 V 8.17 4.34 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 0.94 0.00 0.00 0.87 0.00 0.00 34 C 8.80 5.03 0.00 2.97 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 H 9.76 4.83 0.00 2.98 3.23 0.00 5.64 0.00 0.00 0.00 0.00 6.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 S 8.77 4.15 0.00 4.00 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 37 G 9.86 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 0.00 0.00 0.00 38 Y 7.35 5.09 0.00 3.16 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 39 V 9.29 4.49 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 0.78 0.00 0.00 1.04 0.00 0.00 40 G 9.03 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 0.00 0.00 0.00 0.00 41 A 8.64 4.24 1.30 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 0.00 0.00 42 R 8.13 4.14 0.00 1.95 1.43 0.00 3.02 0.00 0.00 3.06 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.24 0.00 43 C 8.46 4.67 0.00 3.08 3.15 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.45 4.25 0.00 1.83 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 2.07 0.00 45 H 8.26 5.19 0.00 3.17 3.20 0.00 5.63 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 A 8.58 3.72 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.41 4.49 0.00 2.73 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 48 L 8.11 3.77 0.00 1.60 1.76 0.87 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 49 L 7.15 4.22 0.00 1.58 1.62 0.90 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 50 A 8.09 4.06 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 * Residues marked with a * may have inaccurate shift predictions.