NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3381 8.3049 120.3284 54.7890 33.2843 174.2258 2 K 3.8980 8.3375 121.7501 55.8595 30.9344 175.0955 3 R 4.3332 8.3428 123.3233 55.2151 32.1990 176.9039 4 T 3.8795 8.5868 113.6068 64.7898 67.3115 173.8891 5 W 4.5945 8.1182 131.6187 56.4840 30.6871 175.6257 6 Q 4.1347 7.4518 125.4977 51.9506 28.7751 171.9157 7 P 3.3926 0.0000 0.0000 63.1083 31.6600 176.7783 8 N 4.6778 8.2038 119.8050 50.8112 41.5888 174.4829 9 R 3.9563 8.6746 127.7696 59.6153 30.2380 178.8359 10 R 3.8979 7.9405 117.6100 59.2904 30.1180 178.1677 11 K 3.8793 7.9849 118.9271 59.5064 32.1731 178.5121 12 R 3.9793 8.2240 118.7528 59.3218 30.1321 178.4077 13 A 4.0160 8.1205 120.4653 55.3123 18.3025 179.8872 14 K 4.0528 8.2565 115.4519 59.1746 32.0518 179.0478 15 T 4.2286 7.5928 115.5185 65.3731 68.9854 175.3066 16 H 4.7723 8.0307 115.3969 55.3993 29.1401 175.5886 17 G 3.9414 7.7732 110.2789 45.3865 0.0000 175.1578 18 F 4.1578 8.8927 120.0792 61.4108 39.4800 177.1139 19 R 3.7239 8.2059 116.9636 59.1532 28.4693 178.5760 20 A 3.9266 7.9598 119.7913 55.5136 18.4458 179.8253 21 R 4.0832 8.0966 116.2515 59.4085 29.7688 179.3541 22 M 3.8637 7.3859 118.0710 58.0255 32.0375 178.3414 23 R 4.0164 7.4793 117.1152 58.4922 30.8326 177.0819 24 T 4.1979 6.9536 113.6236 60.4752 68.3939 173.5608 25 P 4.3131 0.0000 0.0000 66.0100 31.1307 178.9653 26 G 3.6784 8.0259 105.3587 47.5852 0.0000 176.0249 27 G 4.1384 7.7815 109.1540 47.2681 0.0000 175.7507 28 R 3.8814 8.1869 120.8473 58.9128 30.0336 179.1026 29 K 3.9728 7.9955 119.0388 59.2320 32.0784 178.9026 30 V 3.5401 7.5846 118.2262 66.2203 31.5136 177.7549 31 L 3.9979 8.1043 118.6042 57.9514 41.4120 179.4889 32 K 3.9229 8.0511 119.2485 59.5497 32.3306 178.7821 33 R 3.9350 8.4955 118.4759 59.4801 30.1320 179.2853 34 R 3.9081 8.2357 117.6407 59.3983 29.9287 178.9142 35 R 3.9397 7.7910 116.9425 59.7728 30.0992 177.9523 36 Q 4.1176 8.1988 117.7338 58.2204 29.1270 177.1790 37 K 4.2540 7.6104 119.6506 57.5306 32.4255 177.1121 38 G 4.2528 8.1867 106.0969 45.1164 0.0000 173.9512 39 R 4.0544 8.0373 117.8472 56.5237 30.5215 176.8466 40 W 4.5122 8.8061 120.6488 58.3899 29.5962 176.5961 41 R 4.6280 7.8418 116.6741 54.1199 31.0207 175.5231 42 L 4.2308 8.7267 124.2187 57.0548 42.0304 177.6972 43 T 4.7018 7.4862 112.4466 60.4251 71.8598 171.4954 44 P 4.1346 0.0000 0.0000 62.6904 31.2036 176.4178 45 A 4.1292 8.4747 127.3243 52.0908 18.7232 176.8440 46 V 4.4533 8.1990 122.2944 61.6162 34.6840 173.4040 47 R 4.6753 8.4891 123.2043 54.4491 31.5545 175.3542 48 K 4.6014 8.1863 120.7259 55.2906 35.6505 177.2367 *49 R 4.1415 8.4480 117.0375 57.0940 30.0213 171.0788 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 4.34 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 8.34 3.90 0.00 1.83 1.81 0.00 1.74 0.00 0.00 1.70 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.52 7.81 3 R 8.34 4.33 0.00 1.86 1.94 0.00 3.41 0.00 0.00 3.18 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.60 0.00 4 T 8.59 3.88 4.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 5 W 8.12 4.59 0.00 3.40 3.02 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 6 Q 7.45 4.13 0.00 1.77 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.58 0.00 0.00 0.00 0.00 0.00 2.14 2.15 0.00 7 P 0.00 3.39 0.00 2.21 2.37 0.00 3.45 0.00 0.00 3.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 2.05 0.00 8 N 8.20 4.68 0.00 2.60 2.54 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 8.67 3.96 0.00 1.90 2.01 0.00 3.20 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.73 0.00 10 R 7.94 3.90 0.00 1.87 1.91 0.00 3.18 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 11 K 7.98 3.88 0.00 1.94 1.90 0.00 1.64 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.43 1.54 7.81 12 R 8.22 3.98 0.00 2.17 2.17 0.00 3.53 0.00 0.00 3.36 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.89 0.00 13 A 8.12 4.02 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.26 4.05 0.00 1.80 1.89 0.00 1.69 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.62 7.81 15 T 7.59 4.23 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 0.96 0.00 0.00 16 H 8.03 4.77 0.00 3.21 3.35 0.00 5.67 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 7.77 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.89 4.16 0.00 3.16 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 19 R 8.21 3.72 0.00 1.91 1.97 0.00 3.27 0.00 0.00 3.40 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.87 0.00 20 A 7.96 3.93 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 8.10 4.08 0.00 1.94 1.92 0.00 3.29 0.00 0.00 3.17 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.86 0.00 22 M 7.39 3.86 0.00 1.78 1.97 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.71 0.00 23 R 7.48 4.02 0.00 1.76 1.98 0.00 3.13 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.81 0.00 24 T 6.95 4.20 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 25 P 0.00 4.31 0.00 2.29 2.29 0.00 3.73 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.03 0.00 26 G 8.03 3.68 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 0.00 0.00 0.00 27 G 7.78 4.14 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 0.00 0.00 0.00 0.00 0.00 0.00 28 R 8.19 3.88 0.00 1.99 1.98 0.00 3.10 0.00 0.00 3.11 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.84 0.00 29 K 8.00 3.97 0.00 1.96 2.00 0.00 1.64 0.00 0.00 1.58 0.00 0.00 2.91 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.45 7.81 30 V 7.58 3.54 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 1.09 0.00 0.00 0.97 0.00 0.00 31 L 8.10 4.00 0.00 1.85 1.81 0.75 0.80 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 32 K 8.05 3.92 0.00 1.91 1.96 0.00 1.66 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.50 7.81 33 R 8.50 3.94 0.00 2.00 1.99 0.00 3.19 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.83 0.00 34 R 8.24 3.91 0.00 1.89 2.02 0.00 3.30 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.81 0.00 35 R 7.79 3.94 0.00 2.16 2.12 0.00 3.29 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.70 0.00 36 Q 8.20 4.12 0.00 2.17 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.10 6.73 0.00 0.00 0.00 0.00 0.00 2.39 2.37 0.00 37 K 7.61 4.25 0.00 1.84 1.98 0.00 1.83 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.45 7.81 38 G 8.19 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 0.00 0.00 0.00 0.00 39 R 8.04 4.05 0.00 1.88 2.09 0.00 3.36 0.00 0.00 3.20 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.65 0.00 40 W 8.81 4.51 0.00 3.22 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 41 R 7.84 4.63 0.00 1.83 1.90 0.00 3.25 0.00 0.00 3.27 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.67 0.00 42 L 8.73 4.23 0.00 1.73 1.85 1.02 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.49 4.70 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 1.35 0.00 0.00 44 P 0.00 4.13 0.00 2.11 2.07 0.00 3.94 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.09 0.00 45 A 8.47 4.13 1.28 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 0.00 0.00 46 V 8.20 4.45 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 0.87 0.00 0.00 1.06 0.00 0.00 47 R 8.49 4.68 0.00 1.94 1.91 0.00 3.10 0.00 0.00 3.24 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.70 0.00 48 K 8.19 4.60 0.00 1.73 1.78 0.00 1.82 0.00 0.00 1.77 0.00 0.00 3.24 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.34 1.35 7.81 *49 R 8.45 4.14 0.00 1.57 1.74 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.