NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *1 M 4.4444 8.4045 118.7943 53.8652 33.4375 175.7563 *2 E 4.0931 8.4999 114.2257 59.8236 31.4511 171.2249 *3 E 4.2059 9.1165 123.1147 61.0313 29.9092 179.0915 4 A 4.5200 7.9657 120.9684 54.6733 18.5619 179.7166 5 K 4.0064 7.9303 116.9543 59.4489 32.2916 179.1311 6 Q 4.0312 8.2886 119.9618 58.9000 28.9925 178.1067 7 K 3.9705 8.1840 120.9737 59.4056 31.8395 179.0307 8 V 3.8291 7.6017 117.5616 65.8486 31.4387 178.2930 9 V 3.6864 7.9904 118.1312 66.1514 31.1855 177.8392 10 D 4.3876 8.1982 117.7670 57.1427 40.6980 178.1320 11 F 4.2618 7.9383 119.9563 61.4281 39.4865 176.8936 12 L 4.2274 7.6015 116.7384 56.3976 42.5982 177.8362 13 N 4.7510 8.0387 117.9013 53.3299 37.0259 173.4983 14 S 4.3233 8.0915 119.0875 59.3085 68.2644 176.1264 *20 S 4.2216 7.7182 120.6165 57.3915 63.9657 175.5754 *21 K 4.7592 7.8595 121.8097 54.3726 34.0725 175.6652 22 F 5.0134 8.4625 123.3954 55.0386 42.2217 174.7788 23 Y 5.0645 9.2631 121.4079 56.4904 40.5062 176.5312 24 F 4.5031 9.5554 122.0257 62.1828 39.0181 176.8346 25 N 4.8046 8.3562 116.1223 55.2425 38.2139 176.8105 26 D 4.3676 7.9457 119.8513 56.6539 41.1700 178.1987 27 F 4.2166 7.8534 118.3715 60.2712 39.4248 177.8322 28 T 3.9160 7.4848 108.4895 64.4139 68.1327 176.0745 29 D 4.3977 7.4738 121.1027 56.8263 40.9861 177.9341 30 L 4.0245 7.5504 117.8731 55.1269 42.9562 177.2889 31 F 4.6783 7.2538 117.7067 54.2882 38.9588 173.7048 32 P 4.1928 0.0000 0.0000 65.9955 31.6422 178.4449 *33 D 4.7945 8.1926 118.1663 53.5882 39.7753 178.9553 *34 M 4.8832 7.6696 119.6325 53.7829 34.9975 180.3381 *35 K 4.4993 8.1521 123.8641 56.3183 34.4508 179.1959 36 Q 4.3429 8.5758 118.1453 59.6911 28.7357 179.4474 37 R 3.9849 8.0892 121.9457 59.9254 30.3599 178.7915 *38 E 3.9911 7.9998 117.6828 61.2458 29.8213 181.0108 39 V 3.5366 7.7757 119.6258 65.4302 31.5024 178.0686 40 K 4.1074 8.1197 119.1969 59.3988 31.9977 179.0103 41 K 3.9192 7.9223 118.4893 59.3664 31.5520 179.4414 42 I 3.5704 7.4877 119.8396 64.3828 37.0768 178.5788 43 L 3.7264 7.6909 119.7607 57.9087 41.3073 179.7324 44 T 3.7622 8.0001 115.6458 66.3951 68.2381 176.6692 45 A 4.1466 7.9826 122.7646 54.8714 18.3261 179.4998 46 L 4.0640 7.4959 117.0914 57.3604 41.8731 179.5895 47 V 4.0040 7.4391 119.4261 65.1673 31.2405 177.8223 48 N 4.3862 8.0830 115.6051 56.3856 38.5561 176.5860 49 D 4.5213 7.7974 117.1768 54.3841 41.1235 176.4407 50 E 3.8613 7.7346 117.4642 57.4772 27.5407 175.8199 51 V 3.9385 8.0701 121.5080 64.8977 32.4270 175.5756 52 L 5.5643 7.9338 118.5877 52.7823 45.9632 175.3326 53 E 5.2044 9.5269 118.1698 55.1649 32.8147 174.0820 54 Y 5.0408 8.8637 120.7537 55.1339 41.7902 173.7014 55 W 4.5752 7.3794 115.2346 55.2661 32.2358 173.2700 56 S 4.7718 8.5751 115.8223 57.9068 62.6355 173.3257 57 S 4.6436 8.8382 121.5685 57.4479 65.1881 174.0964 58 G 4.0644 8.6003 120.3847 47.1424 0.0000 173.3401 59 S 4.8193 8.8393 117.1366 57.5221 63.6901 173.6879 60 T 4.4298 7.6196 116.4080 62.1576 69.5542 171.9008 61 T 5.1803 8.7113 108.1522 60.2809 72.9005 172.6582 62 M 5.1255 8.2790 122.7925 53.9926 34.9889 174.0000 63 Y 4.9701 8.6766 122.1824 56.5879 41.7082 174.8254 64 G 4.3902 8.5297 106.8546 45.1907 0.0000 172.5078 65 L 4.7280 8.6206 120.3254 53.9598 42.9975 176.8559 66 K 3.9276 8.6103 123.9928 58.8656 32.1566 176.6662 67 G 4.0244 10.1471 114.6937 45.0196 0.0000 174.7918 68 A 4.0765 8.1212 123.0439 55.1269 18.6769 179.6131 69 G 3.4255 9.3147 107.2578 48.8296 0.0000 174.4463 *70 K 4.1764 7.5929 125.0743 54.4710 31.7352 178.4759 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 4.44 0.00 2.05 1.97 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 E 8.50 4.09 0.00 2.05 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 2.32 2.00 0.00 *3 E 9.12 4.21 0.00 1.97 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 2.31 1.95 0.00 4 A 7.97 4.52 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 5 K 7.93 4.01 0.00 1.96 1.84 0.00 1.64 0.00 0.00 1.71 0.00 0.00 2.82 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.44 1.43 7.81 6 Q 8.29 4.03 0.00 2.30 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.80 0.00 0.00 0.00 0.00 0.00 2.37 2.63 0.00 7 K 8.18 3.97 0.00 2.06 2.16 0.00 1.51 0.00 0.00 1.02 0.00 0.00 2.23 0.00 0.00 2.65 0.00 0.00 0.00 0.00 1.28 1.36 7.81 8 V 7.60 3.83 2.27 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 1.01 0.00 0.00 1.14 0.00 0.00 9 V 7.99 3.69 2.12 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 1.10 0.00 0.00 1.05 0.00 0.00 10 D 8.20 4.39 0.00 2.74 2.75 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 11 F 7.94 4.26 0.00 3.01 3.24 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 12 L 7.60 4.23 0.00 1.78 1.82 1.19 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 13 N 8.04 4.75 0.00 2.93 2.76 0.00 0.00 6.98 7.18 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 14 S 8.09 4.32 0.00 3.89 3.66 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.72 4.22 0.00 3.68 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 *21 K 7.86 4.76 0.00 1.50 1.59 0.00 1.71 0.00 0.00 1.70 0.00 0.00 2.81 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.25 1.00 7.81 22 F 8.46 5.01 0.00 2.97 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 Y 9.26 5.06 0.00 3.20 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 24 F 9.56 4.50 0.00 3.48 3.33 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.36 4.80 0.00 2.94 2.88 0.00 0.00 7.64 8.08 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 26 D 7.95 4.37 0.00 2.74 2.69 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.85 4.22 0.00 3.03 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 28 T 7.48 3.92 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 0.57 0.00 0.00 29 D 7.47 4.40 0.00 2.74 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.55 4.02 0.00 1.27 1.02 -0.57 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 31 F 7.25 4.68 0.00 3.15 2.88 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.19 0.00 2.15 2.14 0.00 3.70 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 1.94 1.89 0.00 *33 D 8.19 4.79 0.00 2.72 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 M 7.67 4.88 0.00 1.93 1.81 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.30 0.00 *35 K 8.15 4.50 0.00 1.75 1.70 0.00 1.77 0.00 0.00 1.82 0.00 0.00 2.91 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.42 1.09 7.81 36 Q 8.58 4.34 0.00 2.14 2.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.90 0.00 0.00 0.00 0.00 0.00 2.50 2.45 0.00 37 R 8.09 3.98 0.00 1.89 1.92 0.00 3.17 0.00 0.00 3.37 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 *38 E 8.00 3.99 0.00 2.01 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 1.94 0.00 39 V 7.78 3.54 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 0.62 0.00 0.00 0.86 0.00 0.00 40 K 8.12 4.11 0.00 1.94 1.93 0.00 1.39 0.00 0.00 1.46 0.00 0.00 2.13 0.00 0.00 2.42 0.00 0.00 0.00 0.00 1.27 1.41 7.81 41 K 7.92 3.92 0.00 1.99 1.78 0.00 1.68 0.00 0.00 1.61 0.00 0.00 2.91 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.41 1.64 7.81 42 I 7.49 3.57 1.69 0.00 0.00 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.84 0.65 0.00 0.00 43 L 7.69 3.73 0.00 1.32 1.00 -0.05 -0.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 44 T 8.00 3.76 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 1.21 0.00 0.00 45 A 7.98 4.15 1.34 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 0.00 0.00 0.00 0.00 0.00 46 L 7.50 4.06 0.00 1.81 1.70 0.84 0.65 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 47 V 7.44 4.00 2.20 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 1.40 0.00 0.00 0.99 0.00 0.00 48 N 8.08 4.39 0.00 2.93 2.87 0.00 0.00 7.09 7.65 0.00 0.00 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 D 7.80 4.52 0.00 2.63 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 50 E 7.73 3.86 0.00 2.20 2.12 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 2.28 2.42 0.00 51 V 8.07 3.94 2.20 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 1.04 0.00 0.00 0.95 0.00 0.00 52 L 7.93 5.56 0.00 1.68 1.73 0.84 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 53 E 9.53 5.20 0.00 2.15 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.67 0.00 54 Y 8.86 5.04 0.00 1.92 2.32 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 55 W 7.38 4.58 0.00 3.28 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 56 S 8.58 4.77 0.00 3.90 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 57 S 8.84 4.64 0.00 4.06 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 G 8.60 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 0.00 0.00 0.00 0.00 59 S 8.84 4.82 0.00 3.98 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 60 T 7.62 4.43 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 61 T 8.71 5.18 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 1.29 0.00 0.00 62 M 8.28 5.13 0.00 0.86 1.55 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 2.15 0.00 63 Y 8.68 4.97 0.00 2.89 2.74 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.53 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.62 4.73 0.00 1.71 1.68 1.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 66 K 8.61 3.93 0.00 1.97 1.83 0.00 1.89 0.00 0.00 1.78 0.00 0.00 3.11 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.57 1.53 7.81 67 G 10.15 4.02 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 0.00 0.00 0.00 68 A 8.12 4.08 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 G 9.31 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *70 K 7.59 4.18 0.00 1.78 1.58 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.37 1.25 7.81 * Residues marked with a * may have inaccurate shift predictions.