NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.5601 8.1927 115.2895 58.0531 64.7915 175.6294 4 L 3.8978 8.0029 121.8860 58.0339 42.1329 177.8123 5 R 4.0502 8.7885 121.3466 61.4217 29.6343 179.8058 6 D 4.5823 7.9338 118.0587 57.4080 40.9209 178.6218 7 L 4.0041 7.6900 119.5006 58.0244 41.6740 179.4926 8 Q 4.0511 8.1414 117.9437 59.3224 28.6506 178.5320 9 Y 3.9708 8.1328 119.9084 60.3765 38.7556 177.6146 10 A 4.1196 8.3877 122.2139 54.7889 18.5217 179.2988 11 L 3.8582 8.5406 119.2905 58.4287 42.1897 179.0480 12 Q 3.8884 7.9889 119.4895 58.9620 28.8509 177.8322 13 E 3.7881 8.0144 120.3742 59.2965 29.7524 179.0519 14 K 4.2383 8.1247 119.8872 58.8922 32.0448 179.5075 15 I 3.7214 7.8587 120.3426 64.2056 37.0187 178.0935 16 E 3.9112 7.9927 119.7869 59.2891 29.5689 178.5607 17 E 3.9798 8.3503 118.7775 59.5348 29.5253 179.4420 18 L 4.0967 8.0439 118.9303 57.7576 41.6671 179.5405 19 R 3.9216 8.0124 118.7127 59.4198 29.9839 178.6868 20 Q 3.9924 8.2128 118.0053 58.8328 28.6330 178.7135 21 R 3.9251 8.0658 119.0891 59.4940 30.1227 178.8534 22 D 4.3342 8.2343 118.3491 57.2991 40.7789 178.8063 23 A 3.9867 7.9388 121.3927 54.8859 18.3205 179.4501 24 L 3.9058 8.0679 118.9299 58.3065 42.1377 179.2637 25 I 3.6929 8.0594 120.0604 64.4884 37.1785 177.9599 26 D 4.3585 8.2027 119.7324 57.5045 40.6865 178.6702 27 E 3.9415 8.1624 119.5357 59.3693 29.6535 178.9197 28 L 4.0524 8.3894 119.4481 57.6675 41.6373 179.3103 29 E 3.9892 8.4262 118.8505 59.4017 29.4856 179.3467 30 L 4.0410 7.8800 118.7219 57.8322 41.6273 179.4658 31 E 4.0383 8.1358 118.6284 59.1790 29.3925 179.3358 32 L 4.0142 7.9928 119.2530 57.8453 41.6681 179.1541 33 D 4.3802 8.1643 118.9065 57.4373 40.7447 178.7275 34 Q 4.1398 7.9612 119.8246 59.1108 28.9875 178.3634 35 K 4.0161 8.1252 119.6414 59.5276 32.0862 179.0708 36 D 4.3699 8.2591 119.2194 57.3172 40.4623 178.6903 37 E 3.9744 7.8854 118.3697 59.3084 29.5494 178.8172 38 L 4.1024 7.7383 119.2345 58.2059 42.4552 178.7391 39 I 3.9073 8.1108 120.2053 64.1520 36.9172 178.6405 40 Q 4.4128 8.0416 119.1598 56.4899 28.8524 177.7952 *42 L 4.2682 7.9486 120.1752 54.4492 44.0040 179.4188 43 Q 4.0116 8.2686 117.5770 58.8627 28.4114 178.3232 44 N 4.3332 8.4640 117.8950 56.4459 38.5923 177.0993 45 E 4.0598 8.1592 120.1229 59.1518 29.7793 178.6557 46 L 4.0710 8.3759 119.5579 57.8913 41.6874 179.0341 47 D 4.4306 8.3134 118.8631 57.3611 40.6142 179.0556 48 K 3.9200 7.8981 118.9037 59.7900 31.9662 179.0031 49 Y 3.9085 7.9779 116.4408 61.2091 37.5954 178.9316 50 R 4.0315 8.3976 118.1377 58.9971 30.1375 179.1001 51 S 4.2612 7.8702 114.7393 61.5800 62.9325 176.2884 52 V 3.7175 7.3255 119.9451 65.8469 31.2889 176.2784 53 I 4.0335 7.3922 116.3165 61.3226 37.5754 175.5525 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 3 S 8.19 4.56 0.00 3.87 3.93 0.00 0.00 0.00 0.00 0.00 0.00 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 8.00 3.90 0.00 1.88 1.64 0.93 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 5 R 8.79 4.05 0.00 1.86 1.93 0.00 3.30 0.00 0.00 3.34 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.29 0.00 6 D 7.93 4.58 0.00 2.78 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 7 L 7.69 4.00 0.00 1.87 1.73 0.93 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 8.14 4.05 0.00 2.30 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.81 0.00 0.00 0.00 0.00 0.00 2.40 2.50 0.00 9 Y 8.13 3.97 0.00 3.16 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 10 A 8.39 4.12 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 11 L 8.54 3.86 0.00 1.81 1.85 0.92 0.65 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 12 Q 7.99 3.89 0.00 2.25 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.58 0.00 0.00 0.00 0.00 0.00 2.24 2.31 0.00 13 E 8.01 3.79 0.00 2.04 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 0.00 2.30 2.33 0.00 14 K 8.12 4.24 0.00 1.94 1.83 0.00 1.75 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.52 1.49 7.81 15 I 7.86 3.72 1.96 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 1.39 1.00 0.89 0.00 0.00 16 E 7.99 3.91 0.00 2.02 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.44 0.00 17 E 8.35 3.98 0.00 2.19 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 2.33 2.46 0.00 18 L 8.04 4.10 0.00 1.96 1.70 0.91 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 19 R 8.01 3.92 0.00 1.98 2.05 0.00 3.08 0.00 0.00 3.15 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 20 Q 8.21 3.99 0.00 2.30 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.58 0.00 0.00 0.00 0.00 0.00 2.37 2.58 0.00 21 R 8.07 3.93 0.00 1.95 1.97 0.00 3.29 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 1.96 1.81 0.00 22 D 8.23 4.33 0.00 2.94 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 23 A 7.94 3.99 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 24 L 8.07 3.91 0.00 1.91 1.77 0.92 0.91 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 25 I 8.06 3.69 2.00 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 1.52 0.49 0.91 0.00 0.00 26 D 8.20 4.36 0.00 2.87 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 27 E 8.16 3.94 0.00 2.09 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 2.30 2.48 0.00 28 L 8.39 4.05 0.00 1.81 1.70 0.92 0.80 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 29 E 8.43 3.99 0.00 2.15 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.55 0.00 30 L 7.88 4.04 0.00 2.03 1.72 0.92 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 31 E 8.14 4.04 0.00 2.18 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 2.33 2.61 0.00 32 L 7.99 4.01 0.00 1.89 1.71 0.92 1.10 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 33 D 8.16 4.38 0.00 2.93 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 34 Q 7.96 4.14 0.00 2.24 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.54 0.00 35 K 8.13 4.02 0.00 1.98 1.84 0.00 1.72 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.46 1.68 7.81 36 D 8.26 4.37 0.00 2.85 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 37 E 7.89 3.97 0.00 2.15 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.61 0.00 38 L 7.74 4.10 0.00 1.81 1.81 0.92 0.94 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 39 I 8.11 3.91 2.02 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 1.40 0.69 0.96 0.00 0.00 40 Q 8.04 4.41 0.00 2.22 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.38 0.00 0.00 0.00 0.00 0.00 2.36 2.40 0.00 *42 L 7.95 4.27 0.00 1.90 1.73 0.91 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 43 Q 8.27 4.01 0.00 2.25 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.79 0.00 0.00 0.00 0.00 0.00 2.38 2.52 0.00 44 N 8.46 4.33 0.00 2.78 2.89 0.00 0.00 6.66 8.38 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 45 E 8.16 4.06 0.00 2.10 2.15 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 2.59 2.61 0.00 46 L 8.38 4.07 0.00 1.94 1.72 0.90 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 47 D 8.31 4.43 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 48 K 7.90 3.92 0.00 1.94 1.76 0.00 1.68 0.00 0.00 1.84 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.44 1.49 7.81 49 Y 7.98 3.91 0.00 3.21 3.01 0.00 0.00 0.00 0.00 0.00 0.00 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 8.40 4.03 0.00 1.78 2.03 0.00 3.19 0.00 0.00 3.25 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.98 0.00 51 S 7.87 4.26 0.00 4.05 3.91 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 52 V 7.33 3.72 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 0.83 0.00 0.00 0.88 0.00 0.00 53 I 7.39 4.03 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.77 0.96 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.