NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 R 4.3018 8.2549 119.7020 54.9894 31.2806 177.0294 5 E 5.7214 9.9659 135.0000 60.8039 31.7255 177.2272 6 C 4.3972 9.0574 120.8000 58.4183 42.8895 170.9283 7 D 4.7177 8.1056 130.6303 55.3333 39.9623 174.0293 8 Y 4.5691 7.5696 115.0306 59.1867 43.6287 173.0822 9 C 4.4837 8.3494 124.7849 55.8987 43.2647 174.0912 10 G 3.7442 8.8942 112.8130 46.9075 0.0000 173.6384 11 T 4.3747 6.8472 112.2718 62.6861 67.7732 175.1234 12 D 5.3919 8.2590 130.5427 54.3946 42.1912 175.6997 13 I 3.9420 7.7204 118.7867 62.1932 40.9036 172.2789 14 E 3.8946 8.4096 126.1092 57.6319 27.9689 172.0655 15 P 4.3025 0.0000 0.0000 58.1995 35.0923 177.5816 16 G 4.1634 8.4477 108.6489 45.6801 0.0000 174.3144 17 T 4.4754 9.9222 108.5876 62.2504 72.6074 175.8039 18 G 4.0433 8.1801 112.0695 45.1311 0.0000 172.3701 19 T 3.9912 7.4906 116.1698 61.8096 69.8192 171.6699 20 M 4.8483 8.4448 121.5952 53.5770 33.3860 175.5690 21 F 4.9035 8.8624 124.3203 59.1231 40.5009 175.0703 22 V 4.4990 8.1648 109.3466 62.4251 34.8535 171.2470 23 H 4.9775 8.6285 118.2589 53.2198 31.6327 172.7712 24 K 4.1799 8.3497 119.8501 57.2757 32.3181 175.6843 25 D 4.6822 8.6323 121.2887 54.5266 37.6795 176.5079 26 G 3.8573 8.1734 104.1583 46.0078 0.0000 174.4402 27 A 4.3560 7.1872 122.0568 51.7003 20.0189 175.7095 28 T 4.4577 7.1781 106.3793 63.0579 70.9729 173.1888 29 T 4.7430 7.9186 115.6518 62.1950 68.1909 171.6243 30 H 4.2719 7.5311 123.6502 57.7810 30.2732 174.7944 31 F 5.2956 8.5078 117.5195 56.9565 43.5415 171.5399 32 C 4.8664 9.1576 119.0841 55.9196 40.1321 177.3384 33 S 4.6155 8.9349 115.2532 56.5627 63.4143 173.2127 34 S 4.4828 8.4357 115.1447 58.8239 62.1705 174.3122 35 K 4.2323 7.4497 117.6416 58.8235 32.5625 176.9078 36 C 4.4118 8.2639 115.7330 57.4318 37.6252 176.9176 37 E 3.3313 7.8917 119.8071 55.5049 32.8635 181.0208 38 N 3.2973 8.2267 105.8402 52.1720 41.2498 176.4465 39 N 3.7552 12.0000 114.6551 56.0860 38.9172 176.4661 40 A 4.0353 8.0928 125.4948 55.9433 19.0955 179.3851 41 D 4.4449 7.7623 115.2729 56.1594 41.0560 177.6487 42 L 4.5276 8.1022 118.5797 53.8837 42.9756 177.9682 *44 R 5.0309 8.1452 113.5071 54.8542 30.5946 175.4886 45 E 4.3949 8.6995 117.4474 53.3115 31.9285 174.1936 46 A 3.8223 8.3800 129.4518 55.4778 18.7196 176.7009 47 R 4.0034 7.6277 112.8821 57.6943 30.6295 175.2310 48 N 4.4782 9.5695 122.1976 53.2994 34.2807 175.1300 49 L 4.1196 9.0838 119.7257 55.5137 44.1612 173.1569 50 E 4.5457 9.1217 122.0530 56.9116 29.3528 178.9062 51 W 3.5395 9.4038 109.9798 59.0218 31.1319 174.6739 52 T 4.7187 10.7500 115.0396 61.7726 68.0262 175.4370 53 D 4.8244 8.8294 121.1963 54.6393 41.0802 176.6186 54 T 4.3567 7.4838 111.8980 62.8616 69.3906 175.6791 55 A 4.4382 6.3714 126.4039 52.0055 17.8340 178.7322 56 R 4.1929 7.7196 124.8653 56.7913 30.1307 177.5137 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 4 R 8.25 4.30 0.00 1.79 1.79 0.00 3.12 0.00 0.00 3.11 7.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.73 0.00 5 E 9.97 5.72 0.00 2.12 2.22 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 2.10 2.30 0.00 6 C 9.06 4.40 0.00 3.04 3.71 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 7 D 8.11 4.72 0.00 2.74 2.56 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 0.00 0.00 0.00 0.00 8 Y 7.57 4.57 0.00 2.84 2.91 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 0.00 0.00 0.00 9 C 8.35 4.48 0.00 3.23 3.39 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 10 G 8.89 3.74 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 0.00 0.00 0.00 11 T 6.85 4.37 4.35 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 1.29 0.00 0.00 12 D 8.26 5.39 0.00 2.79 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 13 I 7.72 3.94 1.90 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 1.45 0.27 0.93 0.00 0.00 14 E 8.41 3.89 0.00 2.20 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 0.00 2.24 2.35 0.00 15 P 0.00 4.30 0.00 2.20 1.99 0.00 3.61 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.14 0.00 16 G 8.45 4.16 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 T 9.92 4.48 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 18 G 8.18 4.04 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 0.00 0.00 0.00 19 T 7.49 3.99 4.21 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 1.14 0.00 0.00 20 M 8.44 4.85 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.53 0.00 21 F 8.86 4.90 0.00 3.46 3.22 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 0.00 22 V 8.16 4.50 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 0.90 0.00 0.00 1.05 0.00 0.00 23 H 8.63 4.98 0.00 3.14 3.28 0.00 5.72 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 K 8.35 4.18 0.00 1.76 1.78 0.00 1.77 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.43 1.46 7.81 25 D 8.63 4.68 0.00 2.93 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 26 G 8.17 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 0.00 0.00 0.00 27 A 7.19 4.36 0.95 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 0.00 0.00 28 T 7.18 4.46 4.09 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 1.15 0.00 0.00 29 T 7.92 4.74 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 1.31 0.00 0.00 30 H 7.53 4.27 0.00 3.20 3.25 0.00 5.73 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 F 8.51 5.30 0.00 3.12 2.92 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 32 C 9.16 4.87 0.00 3.14 2.28 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.93 4.62 0.00 3.92 3.82 0.00 0.00 0.00 0.00 0.00 0.00 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 8.44 4.48 0.00 3.85 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 35 K 7.45 4.23 0.00 1.87 1.76 0.00 1.79 0.00 0.00 1.76 0.00 0.00 2.85 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.37 1.39 7.81 36 C 8.26 4.41 0.00 3.11 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 37 E 7.89 3.33 0.00 1.70 1.57 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 2.19 2.25 0.00 38 N 8.23 3.30 0.00 3.05 3.17 0.00 0.00 7.37 6.84 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 39 N 12.00 3.76 0.00 3.00 2.76 0.00 0.00 7.08 7.81 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 40 A 8.09 4.04 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 41 D 7.76 4.44 0.00 2.57 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 42 L 8.10 4.53 0.00 1.68 1.61 0.88 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 *44 R 8.15 5.03 0.00 1.92 1.84 0.00 2.57 0.00 0.00 3.79 7.70 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 E 8.70 4.39 0.00 1.85 1.83 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 2.11 2.48 0.00 46 A 8.38 3.82 1.02 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 47 R 7.63 4.00 0.00 2.05 1.93 0.00 3.32 0.00 0.00 3.26 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.64 0.00 48 N 9.57 4.48 0.00 2.89 3.28 0.00 0.00 6.19 7.79 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 49 L 9.08 4.12 0.00 1.65 1.95 1.24 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 50 E 9.12 4.55 0.00 2.12 1.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 51 W 9.40 3.54 0.00 3.46 3.55 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 52 T 10.75 4.72 4.47 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 1.41 0.00 0.00 53 D 8.83 4.82 0.00 2.93 2.64 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 54 T 7.48 4.36 4.91 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 0.00 0.00 1.54 0.00 0.00 55 A 6.37 4.44 1.46 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 0.00 0.00 56 R 7.72 4.19 0.00 1.80 1.84 0.00 3.20 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.70 0.00 * Residues marked with a * may have inaccurate shift predictions.