NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4244 8.3049 118.1956 54.5919 32.1696 175.0502 2 K 3.7953 8.5809 123.7261 56.0943 32.5853 174.4658 3 R 4.7938 7.9754 118.9047 54.1361 34.3193 176.6804 4 T 3.8044 8.7098 110.9530 64.5103 68.5209 173.5609 5 W 4.8964 7.8179 130.9006 56.6921 30.1093 175.9482 6 Q 4.3279 7.5389 126.8440 53.0934 28.1706 173.6289 7 P 2.9700 0.0000 0.0000 62.2497 32.0518 175.9992 8 N 4.7127 8.1980 119.6851 51.4374 41.0873 173.6306 9 R 3.7946 8.1687 124.8414 59.6176 30.5041 178.3207 10 R 3.7695 7.9741 115.8507 60.3630 30.1736 179.5559 11 K 3.8939 8.0765 111.3131 57.1179 33.8303 178.2067 12 R 4.1786 7.0315 118.3438 59.5900 30.9897 177.6143 13 A 4.0714 7.9560 120.1421 55.0815 18.1556 179.4505 14 K 4.0969 8.4073 115.8759 58.3652 32.4907 178.5213 15 T 4.4367 8.3133 114.8294 63.6079 68.9261 174.9724 16 H 4.7156 8.0020 114.9551 54.9368 34.5124 174.9425 17 G 4.3096 8.0282 109.5496 43.9077 0.0000 173.9294 18 F 4.2015 9.0157 127.6605 60.9757 39.1347 177.6117 19 R 3.9927 8.4580 116.0932 59.5330 29.9268 177.9198 20 A 4.0939 8.3876 120.8286 55.1654 18.1547 179.6781 21 R 3.2706 8.0324 115.7322 59.5221 29.8631 178.6857 22 M 4.0345 7.2837 116.8835 57.0218 32.3564 176.4426 23 R 4.4339 8.5137 118.6469 55.8034 30.9223 176.4601 24 T 4.5201 7.4100 111.1619 60.3431 70.3668 171.9388 25 P 4.5532 0.0000 0.0000 63.5643 31.5205 176.5556 26 G 3.9228 7.9223 107.3366 46.9921 0.0000 175.4442 27 G 3.6632 8.9721 109.5446 47.0771 0.0000 175.6278 28 R 3.7810 8.2314 121.2577 59.0366 29.9205 178.5523 29 K 4.2694 7.6537 114.6987 57.5292 32.4967 178.3179 30 V 4.0270 8.3854 119.2845 63.8859 31.7547 177.3861 31 L 4.0443 7.5830 118.6272 57.4361 41.7640 178.6436 32 K 3.9461 7.5252 118.4219 59.0311 32.4052 177.5412 33 R 4.4229 7.7020 116.5596 58.0881 29.9680 178.2160 34 R 3.9389 7.6306 117.3358 59.3238 30.0803 179.3602 35 R 4.0237 8.4104 118.1290 59.3196 29.8821 178.7043 36 Q 3.8874 8.0301 117.3457 59.2096 29.2830 177.7114 37 K 4.0812 8.3268 120.2743 56.9185 32.6958 173.2168 38 G 3.7559 7.8459 111.3614 45.1611 0.0000 172.7090 39 R 4.5959 7.9317 122.8369 53.9291 33.7997 176.2298 40 W 4.8749 8.4668 118.2630 57.7458 29.6928 176.9977 41 R 4.7750 7.7094 116.8388 54.8326 33.6339 174.3886 42 L 4.4526 8.7685 121.3162 55.6049 43.4552 176.3944 43 T 4.3734 7.4649 115.9026 60.9431 69.0416 170.2571 44 P 4.3327 0.0000 0.0000 62.4104 30.6373 175.5073 45 A 3.9545 7.5884 126.1766 50.1593 20.5258 176.8050 46 V 4.4450 7.8018 118.0251 61.9387 34.5271 173.2167 47 R 4.7791 8.2694 122.5298 54.6882 32.6123 174.5999 48 K 4.2162 8.1468 118.6208 57.2656 34.6906 176.3782 *49 R 4.1254 8.5189 116.9139 57.0050 30.0213 170.9421 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 8.30 4.42 0.00 2.15 2.18 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.58 0.00 2 K 8.58 3.80 0.00 1.85 1.84 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.52 7.81 3 R 7.98 4.79 0.00 1.86 1.84 0.00 3.36 0.00 0.00 3.42 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.55 0.00 4 T 8.71 3.80 4.34 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 1.26 0.00 0.00 5 W 7.82 4.90 0.00 3.32 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 6 Q 7.54 4.33 0.00 1.85 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.47 0.00 0.00 0.00 0.00 0.00 2.18 2.17 0.00 7 P 0.00 2.97 0.00 1.95 1.62 0.00 3.21 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.74 0.00 8 N 8.20 4.71 0.00 2.58 2.55 0.00 0.00 7.19 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 9 R 8.17 3.79 0.00 1.87 1.86 0.00 3.39 0.00 0.00 3.28 7.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.59 0.00 10 R 7.97 3.77 0.00 1.87 1.88 0.00 3.21 0.00 0.00 3.27 7.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.74 0.00 11 K 8.08 3.89 0.00 2.10 1.71 0.00 1.71 0.00 0.00 1.75 0.00 0.00 3.08 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.52 1.68 7.81 12 R 7.03 4.18 0.00 2.15 2.13 0.00 3.43 0.00 0.00 3.31 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.92 0.00 13 A 7.96 4.07 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.41 4.10 0.00 1.83 1.89 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.47 1.63 7.81 15 T 8.31 4.44 4.38 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 1.08 0.00 0.00 16 H 8.00 4.72 0.00 3.30 3.29 0.00 5.66 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 8.03 4.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 9.02 4.20 0.00 3.19 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 19 R 8.46 3.99 0.00 2.01 2.05 0.00 3.36 0.00 0.00 3.28 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.79 0.00 20 A 8.39 4.09 1.37 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 21 R 8.03 3.27 0.00 1.75 1.96 0.00 3.13 0.00 0.00 3.33 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.77 0.00 22 M 7.28 4.03 0.00 1.81 1.99 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.89 0.00 23 R 8.51 4.43 0.00 1.76 1.92 0.00 3.17 0.00 0.00 3.14 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.77 0.00 24 T 7.41 4.52 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 1.29 0.00 0.00 25 P 0.00 4.55 0.00 2.20 2.12 0.00 3.74 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.95 0.00 26 G 7.92 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 0.00 0.00 0.00 27 G 8.97 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 0.00 0.00 0.00 28 R 8.23 3.78 0.00 1.91 1.98 0.00 3.09 0.00 0.00 3.12 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.82 0.00 29 K 7.65 4.27 0.00 1.93 1.84 0.00 1.70 0.00 0.00 1.62 0.00 0.00 3.00 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.57 7.81 30 V 8.39 4.03 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 1.05 0.00 0.00 0.98 0.00 0.00 31 L 7.58 4.04 0.00 1.88 1.68 0.77 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.53 3.95 0.00 1.78 1.89 0.00 1.76 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.53 7.81 33 R 7.70 4.42 0.00 1.87 1.92 0.00 3.18 0.00 0.00 3.33 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.80 0.00 34 R 7.63 3.94 0.00 2.07 2.01 0.00 3.43 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 1.65 1.84 0.00 35 R 8.41 4.02 0.00 1.84 2.01 0.00 3.16 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.68 0.00 36 Q 8.03 3.89 0.00 2.20 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.96 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 37 K 8.33 4.08 0.00 1.68 2.18 0.00 1.77 0.00 0.00 1.68 0.00 0.00 3.10 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.43 1.50 7.81 38 G 7.85 3.76 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 0.00 0.00 0.00 39 R 7.93 4.60 0.00 1.86 1.76 0.00 3.22 0.00 0.00 3.11 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.68 0.00 40 W 8.47 4.87 0.00 3.33 3.11 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.71 4.77 0.00 1.77 1.83 0.00 3.33 0.00 0.00 3.26 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.82 0.00 42 L 8.77 4.45 0.00 1.75 1.79 1.05 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.46 4.37 4.36 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 0.00 0.00 0.00 1.41 0.00 0.00 44 P 0.00 4.33 0.00 2.06 2.06 0.00 3.75 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.13 0.00 45 A 7.59 3.95 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 46 V 7.80 4.45 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 0.80 0.00 0.00 1.04 0.00 0.00 47 R 8.27 4.78 0.00 1.90 1.83 0.00 3.14 0.00 0.00 3.29 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.60 0.00 48 K 8.15 4.22 0.00 1.84 1.83 0.00 1.61 0.00 0.00 1.75 0.00 0.00 2.87 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.31 1.41 7.81 *49 R 8.52 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.