NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.1436 0.0000 0.0000 63.1457 32.2314 173.3991 3 K 3.4917 8.8420 129.1272 55.2702 29.7714 173.0432 4 M 4.1704 9.1757 126.2568 55.2986 33.5435 175.8163 5 K 4.5248 8.2873 121.6148 54.7561 33.8531 176.7491 6 T 4.0627 8.2844 113.9294 61.4757 69.6634 173.6432 7 H 4.1514 8.9182 125.0391 55.9912 29.7755 175.9191 8 K 4.0197 8.7816 127.4168 59.7250 31.8217 179.2152 9 G 3.9951 8.2523 103.8200 48.0213 0.0000 175.0519 10 A 4.1030 8.1963 122.0776 55.0954 18.4600 179.2813 11 K 3.8096 7.7587 116.5414 59.7575 32.3087 178.6522 12 K 4.2901 8.6503 117.4392 58.0413 31.9720 177.7187 13 R 4.7166 7.9735 113.3611 55.1861 30.9189 175.0316 14 V 4.5381 7.5673 116.8818 60.5666 34.3491 173.5633 15 K 4.6049 8.8867 125.0319 54.7054 34.8475 174.3304 16 I 4.8134 8.1257 126.6701 59.4350 39.4544 175.8497 17 T 4.1832 8.7974 120.7250 61.1229 70.0356 174.4817 18 A 4.1175 8.3551 122.7326 54.7098 18.7811 178.8209 19 S 4.2161 7.9354 110.1426 59.4999 63.2845 175.1673 20 G 3.8406 7.6599 108.4185 45.0396 0.0000 173.3379 21 K 3.9642 7.9065 119.8850 55.5838 33.3306 176.3668 22 V 4.1874 8.1353 125.0636 62.1966 32.3764 175.0002 23 V 5.2761 9.1402 128.6263 60.4625 32.2653 174.2967 24 A 5.0682 8.4003 127.6711 50.0830 23.2421 174.7207 25 M 4.3327 8.6214 118.8315 55.1736 32.7810 176.9075 26 K 4.1996 8.1028 122.2527 56.7575 32.5406 177.4870 27 T 4.0924 8.4755 115.3483 62.0980 69.6725 174.1025 28 G 4.2246 9.0203 110.9815 45.4708 0.0000 175.3956 29 K 4.6835 7.6639 116.5099 56.1505 32.5494 175.7134 30 R 4.6070 8.8571 114.6582 55.5789 31.4599 175.2008 31 H 5.8305 8.1395 124.9699 56.5863 28.5248 175.5835 32 L 4.0769 7.7912 121.9326 57.9067 41.7133 177.4577 33 N 4.4610 8.1092 114.4468 53.1057 38.9345 174.1591 34 W 4.3202 9.0095 135.0000 57.3985 29.6954 172.3606 35 Q 4.1725 6.6139 121.6598 55.2874 29.7863 172.2063 36 K 4.5071 7.8831 125.0254 54.6320 36.3925 175.8850 37 S 4.0373 8.9735 117.0818 58.4732 63.3933 175.6123 38 G 3.6170 8.9195 111.8306 48.8280 0.0000 175.1019 39 K 3.7756 7.2956 118.0696 60.4059 32.0620 177.5373 40 E 4.1987 9.0329 119.9072 58.1891 29.2466 178.2695 41 I 3.8523 7.5455 116.5452 63.0772 37.8839 177.7525 42 R 4.1037 8.0239 121.0465 58.9459 31.5345 177.3715 43 Q 4.4222 7.4985 116.3434 56.1910 26.8420 178.3634 44 K 4.5592 7.4432 117.2520 54.3626 33.5728 175.8046 45 G 4.3651 7.4904 110.7913 43.4170 0.0000 170.9711 46 R 4.4285 8.3695 120.0136 57.2534 30.7259 176.1884 47 K 4.5292 7.1264 123.1061 57.7355 35.1157 174.6531 48 F 5.1395 8.3719 119.6354 57.7689 40.0720 175.2702 49 V 4.3560 7.9619 112.5221 60.8153 35.1450 173.2936 50 L 4.5010 8.4120 125.6714 53.6687 44.3296 174.2601 51 A 4.6801 8.3635 124.9960 52.9245 17.3336 179.8783 52 K 3.9008 7.8548 113.4358 58.9639 32.0752 177.6797 53 P 4.0931 0.0000 0.0000 65.7524 31.2888 178.1850 54 E 3.8617 7.9186 118.3315 59.0983 29.4239 179.0321 55 A 3.9057 7.9818 119.9328 55.3010 18.3955 178.6016 56 E 3.7481 8.7352 118.2934 60.0646 29.5534 179.4819 57 R 3.8679 8.6807 117.8558 59.3093 29.9463 178.7892 58 I 3.7888 7.4913 117.8924 63.0224 37.3738 177.2959 59 K 4.4261 8.2641 119.1906 56.2561 32.5868 177.0350 60 L 4.9323 7.9007 120.7775 54.6087 42.7267 178.8639 61 L 3.4338 7.9497 111.8103 59.8578 40.4976 178.1122 62 L 4.2449 8.7903 118.5233 56.6780 42.5259 177.0715 63 P 4.2934 0.0000 0.0000 63.6807 31.4771 176.5667 64 Y 3.1833 7.7220 118.3574 59.1337 37.7032 171.1866 *65 E 4.1515 8.5454 114.2889 56.8204 30.5285 171.3501 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 2 P 0.00 4.14 0.00 2.20 2.15 0.00 3.87 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.96 0.00 3 K 8.84 3.49 0.00 1.99 1.89 0.00 1.79 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.32 1.53 7.81 4 M 9.18 4.17 0.00 2.06 2.01 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.62 2.58 0.00 5 K 8.29 4.52 0.00 1.73 1.72 0.00 1.74 0.00 0.00 1.75 0.00 0.00 3.03 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.37 1.41 7.81 6 T 8.28 4.06 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 1.26 0.00 0.00 7 H 8.92 4.15 0.00 3.22 3.26 0.00 5.59 0.00 0.00 0.00 0.00 6.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 K 8.78 4.02 0.00 1.84 1.83 0.00 1.64 0.00 0.00 1.81 0.00 0.00 3.04 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.52 1.57 7.81 9 G 8.25 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 10 A 8.20 4.10 1.35 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 0.00 0.00 0.00 0.00 0.00 0.00 11 K 7.76 3.81 0.00 1.82 2.04 0.00 1.82 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.51 7.81 12 K 8.65 4.29 0.00 1.89 1.87 0.00 1.71 0.00 0.00 1.76 0.00 0.00 3.09 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.49 1.62 7.81 13 R 7.97 4.72 0.00 1.84 1.94 0.00 3.06 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.54 0.00 14 V 7.57 4.54 2.08 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 0.71 0.00 0.00 0.98 0.00 0.00 15 K 8.89 4.60 0.00 1.87 1.68 0.00 1.61 0.00 0.00 1.59 0.00 0.00 2.79 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.34 1.36 7.81 16 I 8.13 4.81 1.84 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.96 0.90 0.00 0.00 17 T 8.80 4.18 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 1.23 0.00 0.00 18 A 8.36 4.12 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 19 S 7.94 4.22 0.00 3.77 3.86 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 20 G 7.66 3.84 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 0.00 0.00 0.00 21 K 7.91 3.96 0.00 1.32 0.89 0.00 1.42 0.00 0.00 0.61 0.00 0.00 2.72 0.00 0.00 2.82 0.00 0.00 0.00 0.00 0.91 1.11 7.81 22 V 8.14 4.19 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 0.72 0.00 0.00 0.88 0.00 0.00 23 V 9.14 5.28 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 0.99 0.00 0.00 0.97 0.00 0.00 24 A 8.40 5.07 1.24 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 0.00 0.00 0.00 25 M 8.62 4.33 0.00 1.93 2.03 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 2.62 2.54 0.00 26 K 8.10 4.20 0.00 1.72 1.78 0.00 1.72 0.00 0.00 1.77 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.49 1.55 7.81 27 T 8.48 4.09 4.26 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 1.22 0.00 0.00 28 G 9.02 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 0.00 0.00 0.00 0.00 29 K 7.66 4.68 0.00 1.85 1.82 0.00 1.53 0.00 0.00 1.65 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.45 7.81 30 R 8.86 4.61 0.00 1.75 1.86 0.00 3.56 0.00 0.00 3.28 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.50 0.00 31 H 8.14 5.83 0.00 3.45 3.44 0.00 5.59 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 7.79 4.08 0.00 1.73 1.84 0.94 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 33 N 8.11 4.46 0.00 2.79 2.85 0.00 0.00 6.81 7.68 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 34 W 9.01 4.32 0.00 3.36 3.41 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 35 Q 6.61 4.17 0.00 1.14 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.41 0.00 0.00 0.00 0.00 0.00 1.67 1.73 0.00 36 K 7.88 4.51 0.00 1.74 2.04 0.00 2.16 0.00 0.00 1.81 0.00 0.00 3.12 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.46 1.51 7.81 37 S 8.97 4.04 0.00 3.97 4.01 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 38 G 8.92 3.62 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 0.00 0.00 0.00 39 K 7.30 3.78 0.00 1.80 1.88 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.59 1.51 7.81 40 E 9.03 4.20 0.00 2.16 1.87 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 2.33 2.31 0.00 41 I 7.55 3.85 1.88 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.52 1.01 0.00 0.00 42 R 8.02 4.10 0.00 1.84 2.05 0.00 3.26 0.00 0.00 3.21 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 43 Q 7.50 4.42 0.00 2.03 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.98 0.00 0.00 0.00 0.00 0.00 2.39 2.48 0.00 44 K 7.44 4.56 0.00 1.67 1.70 0.00 1.59 0.00 0.00 1.81 0.00 0.00 3.08 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.47 7.81 45 G 7.49 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 0.00 0.00 0.00 0.00 46 R 8.37 4.43 0.00 1.86 1.90 0.00 3.38 0.00 0.00 3.32 7.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.64 0.00 47 K 7.13 4.53 0.00 2.12 1.97 0.00 1.26 0.00 0.00 1.70 0.00 0.00 3.13 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.20 1.47 7.81 48 F 8.37 5.14 0.00 2.95 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 49 V 7.96 4.36 2.10 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 0.61 0.00 0.00 0.98 0.00 0.00 50 L 8.41 4.50 0.00 1.60 1.56 0.96 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 51 A 8.36 4.68 1.37 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 0.00 0.00 0.00 52 K 7.85 3.90 0.00 1.97 1.88 0.00 1.56 0.00 0.00 1.87 0.00 0.00 3.14 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.53 1.57 7.81 53 P 0.00 4.09 0.00 2.19 2.36 0.00 3.74 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.21 0.00 54 E 7.92 3.86 0.00 2.14 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 0.00 2.30 2.34 0.00 55 A 7.98 3.91 1.35 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 0.00 0.00 0.00 0.00 0.00 0.00 56 E 8.74 3.75 0.00 2.20 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 2.41 0.00 57 R 8.68 3.87 0.00 1.97 1.89 0.00 3.08 0.00 0.00 3.20 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.79 0.00 58 I 7.49 3.79 1.99 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 1.76 0.71 0.90 0.00 0.00 59 K 8.26 4.43 0.00 2.00 1.85 0.00 1.53 0.00 0.00 1.61 0.00 0.00 3.01 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.42 1.46 7.81 60 L 7.90 4.93 0.00 1.65 1.65 0.92 0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 61 L 7.95 3.43 0.00 1.77 1.60 1.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.79 4.24 0.00 1.70 1.81 0.98 1.03 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 63 P 0.00 4.29 0.00 2.22 2.22 0.00 4.04 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.02 0.00 64 Y 7.72 3.18 0.00 2.97 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 *65 E 8.55 4.15 0.00 1.73 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.