NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.9034 8.3544 109.7510 45.0339 0.0000 171.1584 2 F 4.2234 8.5644 125.6976 56.8377 39.9514 172.2386 3 D 5.1826 9.4805 130.4222 51.2956 43.1226 175.4362 4 L 3.7571 7.9223 117.4082 57.6847 41.2380 179.1567 5 N 4.2482 8.0733 116.4738 56.3746 38.4568 176.7852 6 D 4.2659 7.9857 120.0103 57.2123 40.8726 178.5994 7 F 4.4022 7.9064 121.0993 61.3863 39.4590 176.7093 8 L 3.8392 8.5089 120.3595 58.3420 41.6053 178.6258 9 E 4.0133 8.2114 118.0860 58.9743 29.5923 178.4390 10 Q 4.1569 8.0797 118.0882 58.7851 28.8553 178.1468 11 L 3.9656 8.0973 119.4396 56.4996 42.8952 178.8721 12 R 4.2361 7.7715 119.7836 60.0772 26.8677 179.4536 13 Q 2.5200 7.3845 115.8152 57.0771 31.6873 176.8569 *21 D 4.2054 7.8609 122.5396 55.9047 41.8331 177.2803 22 D 4.4303 8.4792 119.8818 55.3685 38.8085 174.9369 23 K 4.5431 7.8039 121.9537 54.3688 31.9066 184.1384 24 V 5.3507 7.4657 126.3246 63.5794 30.9698 173.2030 25 L 3.9055 7.4108 121.1784 58.2008 41.9767 179.0193 26 V 3.6168 7.6983 117.7399 66.0390 31.6121 178.0797 27 R 3.9722 7.9035 117.4666 59.2514 29.8921 178.7979 28 M 4.1056 8.5674 119.0192 58.4290 31.9152 178.4625 29 E 3.9345 8.5662 118.9459 59.4238 29.3909 179.3214 30 A 3.9729 7.9454 119.7076 55.1950 18.8670 179.3207 31 I 3.8041 7.6817 118.0442 64.7789 37.1722 178.7738 32 I 3.7527 7.6285 120.1940 64.3409 36.7089 178.0703 33 N 4.4283 8.2352 116.2533 55.3880 38.4153 176.4772 34 S 4.4990 7.5466 114.5269 58.2460 63.5907 174.1110 35 M 4.5162 7.2169 122.0587 54.5078 33.0720 176.7019 36 T 4.2584 8.6024 112.0463 61.5507 71.2908 175.8564 37 M 4.0542 8.4166 121.1305 58.4045 32.0993 179.0293 38 K 3.9305 8.0510 118.2362 59.6032 31.7050 178.9874 39 E 3.9520 8.1816 118.7286 59.5119 29.4047 179.6712 40 R 3.8145 8.1034 117.8757 59.0252 29.8433 178.9229 41 A 4.3029 7.8880 119.8644 53.6449 20.0000 177.8603 42 K 4.6267 7.7971 117.4968 54.1994 32.5806 174.8587 43 P 4.4375 0.0000 0.0000 64.0195 31.9495 178.6679 44 E 4.0936 8.1856 115.4996 58.5222 29.4788 177.7602 45 I 3.8680 7.7145 112.0152 62.0269 37.9554 176.4244 46 I 4.0280 7.6318 122.8010 60.8886 36.1206 174.9466 47 K 4.8203 7.9906 128.9845 54.9065 34.7309 177.1236 48 G 3.6357 8.8027 105.2209 49.0539 0.0000 175.6190 49 S 4.1056 7.9638 115.3326 61.1149 62.4691 176.2710 50 R 3.9589 7.9153 120.3393 59.0754 29.8465 178.9420 51 K 3.9642 8.4194 118.7559 59.5850 32.0664 179.5762 52 R 3.9676 8.1908 118.3718 59.1053 29.9670 179.1448 53 R 3.8821 8.0353 118.5225 59.4984 30.1571 178.6545 54 I 3.6930 8.1422 119.8033 64.1731 37.0311 178.2026 55 A 3.9379 8.4643 121.7378 55.3003 18.3860 179.5337 56 A 4.0376 8.1415 119.2530 55.2930 18.2503 180.0074 57 G 3.7021 8.2057 103.1000 46.5855 0.0000 174.9742 58 S 4.7416 7.5234 113.8252 57.1832 63.5447 174.1847 59 G 3.8448 7.8599 109.5682 47.2345 0.0000 173.2736 60 M 4.7288 7.9993 118.5692 53.1678 35.3176 175.1674 61 Q 4.5677 8.9219 118.6910 54.5096 30.8024 177.4041 62 V 3.6437 8.3509 119.0954 66.3995 31.3275 178.2868 63 Q 4.1833 8.0711 116.7729 59.1608 28.4037 178.1532 64 D 4.3558 8.1084 121.1910 57.1364 40.7611 178.7741 65 V 3.5942 7.7316 118.3025 66.0433 31.5999 177.5208 66 N 4.3059 8.5748 116.6729 56.4192 38.3162 177.3424 67 R 3.8847 8.1735 119.9525 59.2895 30.1771 178.1216 68 L 4.2177 8.1282 120.2189 58.4939 41.9883 179.0782 69 L 4.1479 8.2291 118.8834 57.4793 41.4383 179.4970 70 K 3.9477 8.3209 119.8529 59.5821 32.1966 178.9195 71 Q 4.0233 8.4089 118.6713 58.8777 28.6682 178.5373 72 F 2.9587 8.3946 122.0052 61.0020 39.3340 176.6179 73 D 3.9272 8.2892 117.8350 57.4054 40.9993 177.9769 74 D 4.2571 8.3336 119.7732 57.4809 40.7755 178.4904 75 M 3.9155 7.7507 118.8200 58.4325 32.2559 178.0724 76 Q 3.6908 7.9880 120.1452 58.9177 29.0296 178.4966 77 R 3.7821 7.8206 119.1852 59.2775 30.0972 178.7015 78 M 3.9040 7.8206 117.9002 59.0031 32.4055 178.1024 79 M 3.9791 8.1192 119.1140 58.3339 31.7555 178.9169 80 K 3.9560 7.6703 117.8406 59.1820 32.2565 178.9329 81 K 4.1948 7.4636 117.1782 58.8487 32.3482 178.8710 82 M 4.2795 8.5196 121.1466 57.5650 31.9159 177.1519 83 K 4.2087 7.7547 124.4075 54.5032 32.8116 180.0089 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 G 8.35 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 2 F 8.56 4.22 0.00 3.07 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 3 D 9.48 5.18 0.00 2.91 2.76 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 0.00 0.00 0.00 4 L 7.92 3.76 0.00 1.62 1.57 0.60 0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.00 0.00 0.00 0.00 5 N 8.07 4.25 0.00 2.84 2.82 0.00 0.00 7.18 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 6 D 7.99 4.27 0.00 1.95 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 7 F 7.91 4.40 0.00 3.27 3.23 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.51 3.84 0.00 1.78 1.85 0.88 1.07 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 9 E 8.21 4.01 0.00 1.96 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 0.00 2.32 2.40 0.00 10 Q 8.08 4.16 0.00 2.27 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.77 0.00 0.00 0.00 0.00 0.00 2.48 2.58 0.00 11 L 8.10 3.97 0.00 1.54 1.60 0.71 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.00 0.00 0.00 0.00 12 R 7.77 4.24 0.00 2.03 1.87 0.00 3.38 0.00 0.00 3.22 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.71 0.00 13 Q 7.38 2.52 0.00 2.10 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.53 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 *21 D 7.86 4.21 0.00 2.72 2.50 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.48 4.43 0.00 2.77 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 23 K 7.80 4.54 0.00 1.77 1.71 0.00 1.94 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.35 1.03 7.81 24 V 7.47 5.35 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 0.57 0.00 0.00 0.94 0.00 0.00 25 L 7.41 3.91 0.00 1.66 1.63 1.02 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.70 3.62 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 1.01 0.00 0.00 0.92 0.00 0.00 27 R 7.90 3.97 0.00 1.90 1.97 0.00 3.18 0.00 0.00 3.35 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.72 0.00 28 M 8.57 4.11 0.00 2.05 2.24 0.00 0.00 0.00 0.00 0.00 2.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.83 2.64 0.00 29 E 8.57 3.93 0.00 2.13 1.98 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 2.28 2.43 0.00 30 A 7.95 3.97 1.38 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 31 I 7.68 3.80 2.05 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.16 0.92 0.00 0.00 32 I 7.63 3.75 1.98 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.73 0.88 0.00 0.00 33 N 8.24 4.43 0.00 2.83 2.87 0.00 0.00 7.03 8.39 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 34 S 7.55 4.50 0.00 4.01 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 35 M 7.22 4.52 0.00 1.96 2.08 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.78 2.43 0.00 36 T 8.60 4.26 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 1.20 0.00 0.00 37 M 8.42 4.05 0.00 2.02 2.14 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.55 0.00 38 K 8.05 3.93 0.00 1.77 1.85 0.00 1.66 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.52 1.53 7.81 39 E 8.18 3.95 0.00 2.15 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 2.30 2.32 0.00 40 R 8.10 3.81 0.00 1.91 1.88 0.00 3.14 0.00 0.00 3.12 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.81 0.00 41 A 7.89 4.30 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 42 K 7.80 4.63 0.00 1.77 1.77 0.00 1.65 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.74 7.81 43 P 0.00 4.44 0.00 2.21 1.83 0.00 3.98 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.65 0.00 44 E 8.19 4.09 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 2.29 2.26 0.00 45 I 7.71 3.87 1.86 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 1.48 0.58 0.95 0.00 0.00 46 I 7.63 4.03 1.94 0.00 0.00 0.80 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 0.57 0.90 0.00 0.00 47 K 7.99 4.82 0.00 1.76 1.73 0.00 1.69 0.00 0.00 1.82 0.00 0.00 2.89 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.62 1.34 7.81 48 G 8.80 3.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 S 7.96 4.11 0.00 3.90 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 50 R 7.92 3.96 0.00 1.88 2.05 0.00 3.30 0.00 0.00 3.46 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.71 0.00 51 K 8.42 3.96 0.00 1.95 1.86 0.00 1.67 0.00 0.00 1.80 0.00 0.00 2.94 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.46 1.67 7.81 52 R 8.19 3.97 0.00 1.99 1.98 0.00 3.13 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.79 0.00 53 R 8.04 3.88 0.00 1.89 2.03 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 54 I 8.14 3.69 2.03 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.93 0.93 0.00 0.00 55 A 8.46 3.94 1.41 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 0.00 0.00 56 A 8.14 4.04 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 57 G 8.21 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.52 4.74 0.00 4.02 3.95 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 59 G 7.86 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 60 M 8.00 4.73 0.00 2.12 1.99 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.82 0.00 61 Q 8.92 4.57 0.00 2.14 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.35 6.76 0.00 0.00 0.00 0.00 0.00 2.31 2.42 0.00 62 V 8.35 3.64 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 1.10 0.00 0.00 0.93 0.00 0.00 63 Q 8.07 4.18 0.00 2.33 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.68 0.00 0.00 0.00 0.00 0.00 2.42 2.46 0.00 64 D 8.11 4.36 0.00 2.89 2.78 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 0.00 0.00 0.00 65 V 7.73 3.59 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 0.99 0.00 0.00 66 N 8.57 4.31 0.00 2.93 2.87 0.00 0.00 6.70 7.42 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 67 R 8.17 3.88 0.00 1.91 2.09 0.00 3.15 0.00 0.00 3.30 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.67 0.00 68 L 8.13 4.22 0.00 1.80 1.90 1.00 0.87 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 69 L 8.23 4.15 0.00 1.91 1.75 0.93 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.32 3.95 0.00 1.96 2.01 0.00 1.62 0.00 0.00 1.64 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.53 7.81 71 Q 8.41 4.02 0.00 2.44 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.56 0.00 0.00 0.00 0.00 0.00 2.48 2.51 0.00 72 F 8.39 2.96 0.00 2.45 3.04 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 0.00 0.00 0.00 73 D 8.29 3.93 0.00 2.87 2.71 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 0.00 0.00 0.00 0.00 74 D 8.33 4.26 0.00 2.78 2.65 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 0.00 0.00 0.00 0.00 75 M 7.75 3.92 0.00 2.19 2.16 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.99 0.00 76 Q 7.99 3.69 0.00 1.39 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.59 0.00 0.00 0.00 0.00 0.00 2.27 2.48 0.00 77 R 7.82 3.78 0.00 2.00 1.87 0.00 3.14 0.00 0.00 3.03 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.62 0.00 78 M 7.82 3.90 0.00 2.07 1.96 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.49 0.00 79 M 8.12 3.98 0.00 1.74 1.67 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 2.35 0.00 80 K 7.67 3.96 0.00 1.91 1.83 0.00 1.69 0.00 0.00 1.68 0.00 0.00 3.01 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.52 7.81 81 K 7.46 4.19 0.00 1.76 1.82 0.00 1.78 0.00 0.00 1.66 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.41 1.43 7.81 82 M 8.52 4.28 0.00 1.90 2.14 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.51 0.00 83 K 7.75 4.21 0.00 1.77 1.51 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.27 1.20 7.81 * Residues marked with a * may have inaccurate shift predictions.