NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 R 4.3338 8.2393 117.2803 55.9835 30.3639 175.9031 7 I 3.8943 9.0502 107.7707 61.5729 39.5858 176.2721 8 K 4.3450 8.7289 125.9138 54.7991 33.2075 179.9530 9 L 4.6768 8.6895 125.6863 52.1251 44.2304 175.8825 10 L 4.8277 8.4514 123.5062 53.9216 42.2248 175.8700 11 L 4.9200 8.8753 123.9144 54.4306 44.4387 174.5881 12 E 5.0224 8.2230 116.6367 55.2105 32.9841 174.6316 13 C 5.0133 8.7794 118.0422 58.5849 30.7915 172.2550 14 T 4.4634 8.1913 114.0316 59.3567 70.5433 174.4386 15 E 3.8602 7.9930 124.3873 59.5158 28.9212 178.4395 16 C 3.8885 8.0537 111.4848 61.5110 28.7152 171.3605 17 K 4.3226 8.4464 131.8954 54.6504 31.7465 176.3154 18 R 4.3973 7.4119 111.5596 56.1188 34.3582 174.8736 19 R 3.9225 7.5616 115.2992 55.1893 29.0676 179.5296 20 N 3.5178 8.8092 116.2729 55.0167 39.1680 171.0233 21 Y 5.7203 7.8454 114.3300 58.3559 42.3825 173.9081 22 A 4.5594 10.5886 126.5940 52.3873 18.0944 177.0729 23 T 3.1920 8.0919 106.3047 59.8034 68.0467 171.4377 24 E 5.0629 9.3604 131.3575 55.7474 34.2519 174.9655 25 K 5.3595 8.2503 120.2733 57.6243 34.3459 175.3486 26 N 4.7200 8.7831 124.6516 52.3689 41.3406 174.4799 27 K 4.6177 8.0286 117.9889 60.3529 33.4088 181.0787 28 R 3.0496 7.8139 119.7686 59.8181 31.6575 177.2597 29 N 4.4503 7.9747 117.7756 54.8592 37.9825 177.9867 30 T 3.9938 7.9986 108.4591 61.3771 69.3067 172.7646 31 P 4.0620 0.0000 0.0000 62.1740 29.1567 175.1520 32 N 3.9461 8.8455 124.9903 52.5582 37.7723 175.7753 33 K 3.4607 9.4446 120.6049 58.2353 31.8773 177.2921 34 L 3.1475 8.2229 121.6255 53.7594 42.6703 176.4752 35 E 5.2116 8.3537 135.0000 55.9276 31.7417 174.4046 36 L 4.9775 7.7483 126.7428 55.6897 43.1872 174.5285 37 R 4.8237 8.6721 121.6392 54.2858 34.5959 174.1264 38 K 4.8568 8.4829 118.5482 54.4196 33.5206 175.6694 39 Y 5.0478 8.2478 125.3977 56.0328 42.6154 173.9479 40 C 4.2960 8.9911 125.4847 58.8718 33.9782 171.0004 41 P 4.8035 0.0000 0.0000 61.2234 30.1634 176.1289 42 W 5.7272 8.6018 135.0000 58.2540 32.6922 173.0670 43 C 4.7126 7.7171 117.8444 58.0291 31.0527 173.8309 44 R 4.3096 8.8571 126.0280 55.8159 26.9912 178.1891 45 K 4.4968 8.5333 123.7611 57.4044 35.7542 175.6048 46 H 3.9363 8.5068 112.6179 57.3153 25.6426 173.7385 47 T 4.9478 7.6421 115.8081 59.6865 72.1039 174.1404 48 V 3.4902 8.5260 124.1770 63.7886 30.2057 177.5477 49 H 5.6179 9.3478 112.5158 56.5180 30.2460 173.6219 50 R 4.9699 8.3249 121.4249 55.7933 29.2687 176.6481 51 E 4.2608 8.7701 122.7976 58.5021 31.3159 173.0142 52 V 3.1239 7.9345 121.4256 63.3410 32.1186 173.0988 *53 K 4.1330 8.5663 125.7593 54.8941 32.2491 172.5350 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 6 R 8.24 4.33 0.00 1.93 1.79 0.00 3.15 0.00 0.00 3.22 7.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.57 0.00 7 I 9.05 3.89 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 0.78 0.91 0.00 0.00 8 K 8.73 4.34 0.00 1.57 1.65 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.89 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.36 1.04 7.81 9 L 8.69 4.68 0.00 1.64 1.58 0.92 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 10 L 8.45 4.83 0.00 1.49 1.61 0.91 0.90 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 11 L 8.88 4.92 0.00 1.64 1.71 1.05 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 12 E 8.22 5.02 0.00 2.01 1.89 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 2.21 2.30 0.00 13 C 8.78 5.01 0.00 3.11 3.12 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 0.00 0.00 0.00 14 T 8.19 4.46 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 1.18 0.00 0.00 15 E 7.99 3.86 0.00 1.83 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 2.28 2.23 0.00 16 C 8.05 3.89 0.00 3.06 3.21 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 0.00 0.00 0.00 0.00 17 K 8.45 4.32 0.00 1.79 2.09 0.00 1.96 0.00 0.00 1.73 0.00 0.00 3.05 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.22 1.20 7.81 18 R 7.41 4.40 0.00 1.95 1.92 0.00 3.21 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 1.24 0.00 19 R 7.56 3.92 0.00 1.97 1.17 0.00 3.08 0.00 0.00 3.21 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.62 0.00 20 N 8.81 3.52 0.00 2.77 2.64 0.00 0.00 6.76 7.56 0.00 0.00 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 Y 7.85 5.72 0.00 2.97 2.68 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 0.00 0.00 0.00 0.00 22 A 10.59 4.56 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 23 T 8.09 3.19 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 1.24 0.00 0.00 24 E 9.36 5.06 0.00 1.81 1.91 0.00 0.00 0.00 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 2.36 0.00 25 K 8.25 5.36 0.00 1.87 1.77 0.00 1.17 0.00 0.00 2.28 0.00 0.00 2.81 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.30 1.26 7.81 26 N 8.78 4.72 0.00 2.81 2.74 0.00 0.00 6.90 6.56 0.00 0.00 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 8.03 4.62 0.00 1.77 1.72 0.00 1.73 0.00 0.00 1.74 0.00 0.00 2.82 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.40 1.32 7.81 28 R 7.81 3.05 0.00 1.80 2.53 0.00 3.26 0.00 0.00 3.26 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.59 0.00 29 N 7.97 4.45 0.00 2.73 2.65 0.00 0.00 7.16 7.74 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 30 T 8.00 3.99 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 31 P 0.00 4.06 0.00 2.09 2.04 0.00 3.67 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.13 0.00 32 N 8.85 3.95 0.00 2.95 2.58 0.00 0.00 7.45 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 33 K 9.44 3.46 0.00 1.88 1.80 0.00 1.82 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.37 1.39 7.81 34 L 8.22 3.15 0.00 1.73 1.52 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 35 E 8.35 5.21 0.00 2.16 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 2.19 2.12 0.00 36 L 7.75 4.98 0.00 1.84 1.62 0.94 0.67 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 37 R 8.67 4.82 0.00 1.73 1.91 0.00 3.34 0.00 0.00 3.25 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.58 0.00 38 K 8.48 4.86 0.00 1.61 1.71 0.00 1.77 0.00 0.00 0.95 0.00 0.00 2.77 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.34 1.23 7.81 39 Y 8.25 5.05 0.00 2.87 2.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 C 8.99 4.30 0.00 2.64 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 41 P 0.00 4.80 0.00 2.43 1.68 0.00 3.60 0.00 0.00 4.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 1.89 0.00 42 W 8.60 5.73 0.00 3.21 3.09 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 43 C 7.72 4.71 0.00 2.93 3.37 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 44 R 8.86 4.31 0.00 2.01 1.59 0.00 3.42 0.00 0.00 3.22 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.57 0.00 45 K 8.53 4.50 0.00 1.74 1.71 0.00 2.06 0.00 0.00 2.06 0.00 0.00 2.93 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.45 1.51 7.81 46 H 8.51 3.94 0.00 3.22 3.30 0.00 5.66 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 T 7.64 4.95 4.25 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 1.25 0.00 0.00 48 V 8.53 3.49 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 0.97 0.00 0.00 0.94 0.00 0.00 49 H 9.35 5.62 0.00 3.54 3.66 0.00 6.12 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 R 8.32 4.97 0.00 1.85 1.33 0.00 3.53 0.00 0.00 3.41 7.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.51 0.00 51 E 8.77 4.26 0.00 1.98 1.89 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 2.28 2.28 0.00 52 V 7.93 3.12 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 1.20 0.00 0.00 *53 K 8.57 4.13 0.00 1.56 1.61 0.00 1.66 0.00 0.00 1.74 0.00 0.00 3.15 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.50 7.81 * Residues marked with a * may have inaccurate shift predictions.