NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5163 8.4045 118.7933 53.7970 34.0811 176.2925 2 K 4.2997 7.5710 121.9334 56.2387 38.0026 170.7305 3 V 4.1867 9.5705 118.9570 62.4160 30.9432 176.4655 4 E 5.9101 9.8986 117.0545 57.3444 33.4268 175.3597 5 I 4.0806 8.9369 118.7154 60.7364 34.1140 172.8863 6 D 5.4696 9.3090 117.4352 56.1937 36.6929 174.9053 7 S 4.3091 8.5488 124.8699 59.1153 62.9235 175.7243 *8 F 3.9393 8.7733 114.0430 59.1187 36.5198 174.0490 9 S 4.7180 8.3069 121.6702 58.3276 67.3242 178.0552 10 G 4.3697 5.3800 114.0715 46.1922 0.0000 173.1421 11 A 4.0212 7.5537 128.1289 51.8346 19.2247 178.0676 12 K 3.9834 8.6136 125.8179 56.3672 32.5025 179.4160 13 I 4.2823 8.2927 128.0016 58.8274 33.9648 173.4973 *14 Y 4.4635 8.0618 129.8569 56.9175 37.9782 175.8992 15 P 4.0533 0.0000 0.0000 63.9797 31.2622 178.1113 16 G 3.8521 9.2394 113.8459 45.7120 0.0000 172.1441 17 R 3.9342 8.9008 119.5882 56.4834 28.9286 175.4309 18 G 3.9369 9.3426 110.2820 45.9239 0.0000 173.0705 19 T 4.8065 8.5804 113.3518 60.5052 73.2629 169.5118 20 L 4.8292 8.5247 126.4584 54.6012 42.1049 178.6337 *21 F 4.6288 9.2277 133.3870 56.8487 39.8569 175.3049 22 V 4.3825 8.9213 118.9576 64.0877 34.0620 170.0624 23 R 3.1726 8.2236 116.6480 57.3489 29.4612 179.5133 24 G 3.8927 8.7199 109.2239 51.0100 0.0000 176.1908 25 D 4.9450 7.6890 118.2125 52.9744 38.9346 180.3720 26 S 4.7084 8.6498 114.2249 59.5023 63.2751 173.0287 27 K 4.5404 8.1675 125.4317 53.7994 33.2409 180.0031 28 I 3.9677 8.3628 123.9010 60.1229 35.7139 172.4301 *29 F 5.1012 7.8647 124.1103 59.0306 40.0155 169.9932 30 R 5.1594 7.8249 124.8340 55.6759 32.8707 172.9966 *31 F 4.8822 8.7361 124.3840 54.9881 40.4785 172.6572 32 Q 4.6339 9.2119 122.3676 52.3330 29.0791 176.4698 33 N 5.2248 8.7209 135.0000 57.1979 40.7477 181.0118 34 S 3.2099 8.5518 120.0986 58.8878 64.0220 178.0668 35 K 4.8218 8.5354 128.9363 60.6107 33.5677 179.2366 36 S 3.9480 8.7303 116.7475 64.9958 61.8975 178.3110 37 A 4.2912 8.3284 125.0730 55.9195 18.6838 180.2960 38 S 4.1879 8.1007 119.0770 64.7126 62.3119 179.6478 39 L 4.5169 8.5252 126.8190 59.0486 40.8330 184.4131 *40 F 4.2921 7.4770 121.8448 62.1892 38.7053 180.6142 41 K 4.0118 8.3760 123.9496 58.4366 31.4958 182.1593 42 Q 4.1676 8.8062 115.8560 55.4686 26.7562 178.2922 43 R 4.2084 7.5745 119.4229 55.3407 28.7066 182.7681 44 K 4.1739 7.6421 121.6613 55.8587 27.9295 174.3335 45 N 4.3545 8.2874 127.5689 51.7949 37.2540 171.2138 46 P 4.8241 0.0000 0.0000 62.1220 29.9755 173.8544 47 R 4.6402 7.6563 124.0557 58.2858 34.2444 179.0492 48 R 4.4319 7.9103 116.5312 56.5927 29.5174 179.4450 49 I 3.7185 7.5143 117.7715 61.4515 35.5604 180.6756 50 A 4.3549 8.7420 128.4866 51.8479 17.8879 177.4046 *51 W 4.8583 8.2324 120.5433 58.3498 32.3392 179.7044 52 T 3.4797 8.4991 112.7494 61.9647 64.6275 175.6839 53 V 3.3681 6.5398 124.0947 61.4476 32.4944 178.7114 54 L 3.6409 7.8485 121.7654 55.7412 38.0702 177.1137 *55 F 4.5309 7.6677 124.8872 56.8821 39.8329 177.7314 56 R 4.0139 8.7882 118.8456 58.6010 29.5513 174.2215 57 K 5.2757 8.4218 134.8458 54.1490 33.0821 171.5619 *58 H 4.2391 8.3296 123.2536 55.6560 28.8156 176.2470 *59 H 4.5573 8.4318 116.0325 54.8631 28.9262 174.0836 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 8.40 4.52 0.00 2.05 2.01 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.11 0.00 2 K 7.57 4.30 0.00 1.80 1.46 0.00 1.76 0.00 0.00 1.73 0.00 0.00 2.91 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.10 1.07 7.81 3 V 9.57 4.19 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 0.87 0.00 0.00 0.93 0.00 0.00 4 E 9.90 5.91 0.00 2.07 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 2.03 1.59 0.00 5 I 8.94 4.08 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.91 0.91 0.00 0.00 6 D 9.31 5.47 0.00 2.65 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.55 4.31 0.00 3.64 3.83 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 *8 F 8.77 3.94 0.00 2.37 2.37 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 9 S 8.31 4.72 0.00 3.61 3.42 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 0.00 10 G 5.38 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 11 A 7.55 4.02 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 12 K 8.61 3.98 0.00 1.55 1.62 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.91 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.36 1.03 7.81 13 I 8.29 4.28 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.58 0.91 0.00 0.00 *14 Y 8.06 4.46 0.00 2.09 2.13 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 15 P 0.00 4.05 0.00 2.08 1.91 0.00 3.85 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.63 0.00 16 G 9.24 3.85 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 0.00 0.00 0.00 17 R 8.90 3.93 0.00 2.02 1.84 0.00 3.33 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.18 0.00 18 G 9.34 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 0.00 0.00 0.00 19 T 8.58 4.81 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 20 L 8.52 4.83 0.00 1.42 1.47 0.92 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 *21 F 9.23 4.63 0.00 2.01 1.96 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 22 V 8.92 4.38 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 0.78 0.00 0.00 0.93 0.00 0.00 23 R 8.22 3.17 0.00 1.90 2.03 0.00 3.24 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.19 0.00 24 G 8.72 3.89 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 0.00 0.00 0.00 0.00 0.00 0.00 25 D 7.69 4.94 0.00 2.71 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 0.00 0.00 0.00 26 S 8.65 4.71 0.00 3.56 3.67 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 0.00 0.00 0.00 0.00 27 K 8.17 4.54 0.00 1.75 1.61 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.75 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.27 0.97 7.81 28 I 8.36 3.97 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.10 0.91 0.00 0.00 *29 F 7.86 5.10 0.00 2.31 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 0.00 0.00 0.00 0.00 30 R 7.82 5.16 0.00 1.68 1.77 0.00 3.27 0.00 0.00 3.34 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.15 0.00 *31 F 8.74 4.88 0.00 2.19 2.17 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 32 Q 9.21 4.63 0.00 2.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 7.73 0.00 0.00 0.00 0.00 0.00 2.16 1.89 0.00 33 N 8.72 5.22 0.00 2.75 2.82 0.00 0.00 7.04 7.64 0.00 0.00 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 S 8.55 3.21 0.00 3.73 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 35 K 8.54 4.82 0.00 1.87 1.69 0.00 1.81 0.00 0.00 1.74 0.00 0.00 3.04 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.35 1.13 7.81 36 S 8.73 3.95 0.00 3.70 3.75 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 0.00 0.00 0.00 0.00 37 A 8.33 4.29 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.10 4.19 0.00 3.74 3.83 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 39 L 8.53 4.52 0.00 1.66 1.60 0.92 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 *40 F 7.48 4.29 0.00 2.29 2.29 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 41 K 8.38 4.01 0.00 1.68 1.88 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.38 1.29 7.81 42 Q 8.81 4.17 0.00 2.02 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.09 0.00 0.00 0.00 0.00 0.00 2.31 2.18 0.00 43 R 7.57 4.21 0.00 1.91 1.79 0.00 3.20 0.00 0.00 3.11 7.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.39 0.00 44 K 7.64 4.17 0.00 1.85 2.05 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.31 1.01 7.81 45 N 8.29 4.35 0.00 2.64 2.82 0.00 0.00 6.85 7.76 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 46 P 0.00 4.82 0.00 2.08 1.94 0.00 3.68 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.61 0.00 47 R 7.66 4.64 0.00 1.66 1.84 0.00 3.21 0.00 0.00 3.37 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.18 0.00 48 R 7.91 4.43 0.00 1.84 1.82 0.00 3.26 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.44 0.00 49 I 7.51 3.72 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.53 0.91 0.00 0.00 50 A 8.74 4.35 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 *51 W 8.23 4.86 0.00 2.42 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 0.00 0.00 0.00 0.00 52 T 8.50 3.48 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 53 V 6.54 3.37 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 0.82 0.00 0.00 0.93 0.00 0.00 54 L 7.85 3.64 0.00 1.84 1.68 0.92 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 *55 F 7.67 4.53 0.00 2.29 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 0.00 0.00 0.00 0.00 56 R 8.79 4.01 0.00 1.82 1.78 0.00 3.36 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.21 0.00 57 K 8.42 5.28 0.00 1.81 1.66 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.96 0.00 0.00 2.51 0.00 0.00 0.00 0.00 1.11 0.75 7.81 *58 H 8.33 4.24 0.00 2.92 2.92 0.00 7.11 0.00 0.00 0.00 0.00 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *59 H 8.43 4.56 0.00 2.86 2.78 0.00 7.20 0.00 0.00 0.00 0.00 6.91 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.