NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 I 4.2407 7.8833 114.2823 60.2857 39.2474 176.1647 3 E 3.7864 8.6381 119.6199 59.3261 28.7382 178.9486 4 K 4.0480 8.8403 124.4511 59.6733 32.1459 180.4599 5 D 4.6417 8.1392 118.1981 57.2774 40.7457 178.9840 6 V 3.6964 7.6828 118.7028 65.8595 31.7755 177.8236 7 V 3.5971 8.0005 118.1478 66.2617 31.2205 178.1430 8 Q 3.9960 7.7832 117.1220 58.9401 28.6269 178.3765 9 I 3.7389 7.5770 120.4855 64.7905 37.3646 178.5208 10 L 3.9431 7.9824 119.3833 57.4373 41.4050 179.4703 11 K 4.0402 7.9808 119.1741 59.0839 32.0256 178.8628 12 A 4.2706 7.8971 122.8166 54.3801 18.3635 179.6116 13 V 3.6788 7.7344 116.7915 66.4055 31.2912 178.2763 14 S 4.3640 7.7834 111.1975 61.4029 62.2701 175.6740 15 E 4.0941 8.1097 121.4794 59.3398 28.9510 179.2720 16 F 4.1398 8.2762 117.0756 59.2009 40.3105 175.4241 17 Y 4.8984 8.0354 115.0334 55.3408 37.9805 173.6227 18 P 4.2774 0.0000 0.0000 64.5156 32.4055 176.6809 19 G 4.1970 9.0191 108.5586 46.4637 0.0000 173.9099 20 R 4.6226 8.3143 114.8743 54.9863 32.2101 175.3741 21 F 4.6045 8.3540 121.2310 57.1474 40.3811 174.3916 22 Q 4.2120 7.8482 125.6886 51.9698 28.3051 169.7432 23 P 4.0940 0.0000 0.0000 62.4918 31.9469 178.5183 24 D 4.4724 8.5027 121.5002 55.5581 40.3461 173.9207 25 D 4.6888 7.3762 116.7418 51.4075 41.7392 174.8055 26 L 3.8696 8.4340 127.8133 58.4377 42.4167 178.5551 27 K 3.9532 8.1967 122.9495 60.0455 31.4676 180.8191 28 G 3.7944 8.7077 107.0650 47.9444 0.0000 176.0560 29 T 3.8878 7.9175 118.2221 66.1766 68.4449 176.9205 30 V 3.6031 8.1483 122.9677 66.5775 31.3549 178.8650 31 K 4.0437 7.7818 121.7009 59.7575 31.7170 180.4463 32 A 4.4485 8.1847 122.1605 54.9242 18.4646 179.8048 33 W 4.2119 8.7198 117.6114 60.2063 29.1412 178.2113 34 H 4.5635 8.5182 118.0119 59.1474 28.9960 177.5217 35 R 3.9307 7.7499 119.3258 58.7826 29.9173 178.6402 36 V 3.9084 7.6499 117.3966 65.5606 31.9697 177.5894 37 L 4.2459 8.6191 117.4283 56.3575 41.3548 178.7680 38 A 4.2089 7.9369 122.9529 55.0050 18.3425 179.0963 39 E 4.1645 7.6386 114.5717 57.9758 30.3003 180.8194 40 Y 4.7517 7.4180 117.1027 57.6931 40.5543 175.2994 41 E 4.6820 8.3868 116.8064 54.0788 31.6559 177.0813 42 L 4.0745 8.8154 125.2486 57.8142 42.3479 178.0229 43 E 4.0858 8.5099 119.8316 59.9620 30.1151 178.2031 44 E 4.2128 8.3741 114.3466 59.2033 30.1000 181.4914 45 I 3.8706 7.4623 119.8412 61.4277 36.8413 177.7750 *47 N 4.6877 8.3449 120.6437 53.8107 40.6403 176.0385 48 N 4.4063 8.0670 115.3606 56.1312 38.4524 177.1795 49 L 3.9602 8.1011 121.8694 58.3156 41.9652 179.0364 50 T 3.7984 7.9103 114.1855 66.9794 68.3841 175.8509 51 D 4.4693 8.0102 120.1134 57.3658 40.4222 178.2471 52 Y 3.9561 8.0955 120.0926 60.5138 38.6276 177.6652 53 A 4.2430 7.7914 123.9329 54.1924 18.4309 179.9564 54 K 4.1179 7.4067 120.4549 58.7472 31.7921 183.4090 55 V 4.5412 7.1026 107.6837 60.8961 33.1054 174.7904 56 N 4.8195 7.7685 119.7786 51.7346 40.9051 175.5478 57 K 4.0778 8.5787 124.5200 56.2537 32.2335 173.9050 58 F 5.1538 7.5475 114.6732 55.0459 41.3145 173.7856 59 P 3.3886 0.0000 0.0000 61.5779 31.7077 174.7415 60 P 4.3993 0.0000 0.0000 61.8420 32.3133 175.6122 61 T 4.4994 8.2846 110.2556 59.8525 71.0801 176.1793 62 V 2.6542 7.0165 121.0224 64.3732 30.9892 178.4108 63 S 3.9792 7.1859 115.1029 60.9803 62.5620 175.7687 64 D 4.5211 7.5633 121.0339 55.7169 40.6146 177.1984 65 L 4.4152 7.0982 117.5841 54.4746 42.4029 177.0158 66 L 3.8580 7.3529 119.8254 56.6140 42.1251 177.7584 67 K 4.1759 7.5664 124.4121 54.7415 32.6496 181.2250 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 I 7.88 4.24 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.55 0.94 0.00 0.00 3 E 8.64 3.79 0.00 2.05 1.99 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 2.19 2.09 0.00 4 K 8.84 4.05 0.00 1.76 1.82 0.00 1.78 0.00 0.00 1.82 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.10 7.81 5 D 8.14 4.64 0.00 2.95 2.79 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 6 V 7.68 3.70 2.30 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 1.21 0.00 0.00 1.08 0.00 0.00 7 V 8.00 3.60 2.26 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 0.97 0.00 0.00 0.96 0.00 0.00 8 Q 7.78 4.00 0.00 2.17 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.51 0.00 0.00 0.00 0.00 0.00 2.39 2.64 0.00 9 I 7.58 3.74 2.13 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.22 1.08 0.00 0.00 10 L 7.98 3.94 0.00 1.64 1.67 0.64 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 11 K 7.98 4.04 0.00 1.91 1.97 0.00 1.52 0.00 0.00 1.65 0.00 0.00 3.02 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.43 1.49 7.81 12 A 7.90 4.27 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.73 3.68 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.88 0.00 0.00 14 S 7.78 4.36 0.00 4.23 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 0.00 15 E 8.11 4.09 0.00 2.04 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.44 0.00 16 F 8.28 4.14 0.00 3.14 2.46 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.04 4.90 0.00 3.17 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 18 P 0.00 4.28 0.00 2.08 2.05 0.00 3.89 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.13 0.00 19 G 9.02 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 0.00 0.00 0.00 0.00 20 R 8.31 4.62 0.00 2.16 2.10 0.00 3.34 0.00 0.00 3.35 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.67 0.00 21 F 8.35 4.60 0.00 2.94 3.03 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.85 4.21 0.00 2.04 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.84 6.68 0.00 0.00 0.00 0.00 0.00 2.17 1.94 0.00 23 P 0.00 4.09 0.00 1.92 1.70 0.00 3.23 0.00 0.00 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.07 0.00 24 D 8.50 4.47 0.00 2.70 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 25 D 7.38 4.69 0.00 2.71 2.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 L 8.43 3.87 0.00 1.71 1.61 0.82 0.86 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 27 K 8.20 3.95 0.00 1.80 1.83 0.00 1.84 0.00 0.00 1.82 0.00 0.00 2.91 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.45 1.10 7.81 28 G 8.71 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 29 T 7.92 3.89 4.17 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 0.60 0.00 0.00 30 V 8.15 3.60 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 0.99 0.00 0.00 0.93 0.00 0.00 31 K 7.78 4.04 0.00 1.93 1.72 0.00 1.86 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.39 1.33 7.81 32 A 8.18 4.45 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.72 4.21 0.00 3.45 3.29 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 34 H 8.52 4.56 0.00 3.36 3.56 0.00 5.59 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 R 7.75 3.93 0.00 1.98 2.00 0.00 3.25 0.00 0.00 3.18 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 36 V 7.65 3.91 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 1.01 0.00 0.00 0.87 0.00 0.00 37 L 8.62 4.25 0.00 1.82 1.82 1.12 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 38 A 7.94 4.21 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 39 E 7.64 4.16 0.00 2.18 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 2.22 2.21 0.00 40 Y 7.42 4.75 0.00 3.02 2.98 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 0.00 0.00 0.00 41 E 8.39 4.68 0.00 1.88 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 2.24 1.84 0.00 42 L 8.82 4.07 0.00 1.62 1.78 0.97 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 43 E 8.51 4.09 0.00 1.99 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 2.32 2.34 0.00 44 E 8.37 4.21 0.00 1.93 1.94 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 2.31 1.91 0.00 45 I 7.46 3.87 1.91 0.00 0.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.00 0.90 0.00 0.00 *47 N 8.34 4.69 0.00 2.91 3.04 0.00 0.00 7.09 6.71 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 48 N 8.07 4.41 0.00 2.96 2.84 0.00 0.00 6.69 6.68 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 49 L 8.10 3.96 0.00 1.81 1.74 0.95 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 50 T 7.91 3.80 4.46 0.00 0.00 0.00 0.00 0.00 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 51 D 8.01 4.47 0.00 2.74 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.10 3.96 0.00 3.17 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 53 A 7.79 4.24 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.41 4.12 0.00 1.92 1.74 0.00 1.75 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.39 1.35 7.81 55 V 7.10 4.54 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.76 0.00 0.00 56 N 7.77 4.82 0.00 2.16 2.63 0.00 0.00 6.93 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 K 8.58 4.08 0.00 1.77 1.72 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.87 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.36 1.03 7.81 58 F 7.55 5.15 0.00 3.03 2.90 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 59 P 0.00 3.39 0.00 2.03 1.54 0.00 3.78 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 1.83 0.00 60 P 0.00 4.40 0.00 1.59 0.49 0.00 3.01 0.00 0.00 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.59 0.00 61 T 8.28 4.50 4.06 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 1.20 0.00 0.00 62 V 7.02 2.65 0.67 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 0.29 0.00 0.00 0.46 0.00 0.00 63 S 7.19 3.98 0.00 4.10 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 64 D 7.56 4.52 0.00 2.44 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.10 4.42 0.00 1.43 1.57 0.90 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 66 L 7.35 3.86 0.00 1.50 1.37 0.67 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 67 K 7.57 4.18 0.00 1.71 1.48 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.25 0.99 7.81 * Residues marked with a * may have inaccurate shift predictions.