NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 42 M 4.5359 8.3049 120.7041 55.0457 33.0874 175.2307 43 K 4.2894 8.1261 119.3958 54.9131 33.5957 174.8800 44 Q 4.7184 9.8138 122.3704 53.4832 33.0586 172.3531 45 P 4.9858 0.0000 0.0000 63.1854 32.1410 175.3540 46 Y 4.8758 9.2942 124.1276 55.9434 42.8432 173.6848 47 A 4.7255 7.7638 127.6926 50.5271 20.0082 176.6632 48 V 3.9712 8.6916 124.0294 62.8587 32.9342 175.0640 49 V 4.9649 8.3114 127.2192 61.1293 33.8337 174.2180 50 A 4.8325 8.7497 128.2344 50.4533 23.1153 175.1937 51 S 4.6590 8.5476 115.1024 57.9302 64.3189 173.7078 52 C 4.1752 9.2707 124.1847 59.8298 31.7337 174.2864 53 A 3.7987 8.6507 129.2898 55.0778 18.2344 177.9148 54 Y 4.5242 7.8496 111.0298 59.7286 39.1718 176.5354 55 C 4.4289 8.0195 111.7921 57.3485 30.6163 174.5207 56 E 4.0236 8.2129 120.1255 56.1341 29.1392 173.9999 57 K 4.2579 7.4695 119.4267 56.8731 33.6315 175.8662 58 L 4.5614 8.4443 125.6584 54.7679 42.5703 176.4277 59 V 4.4128 9.0144 123.8776 60.9977 34.2569 173.9347 60 R 5.2203 8.6339 127.6607 54.6484 31.9933 174.8543 61 L 4.9465 8.9180 125.2335 53.2742 46.0839 175.4850 62 T 4.9321 8.4671 118.2119 62.7746 69.9258 174.5343 63 V 4.6558 8.9858 118.1236 59.6070 36.5545 174.2310 64 L 5.2828 8.5085 121.5095 53.1459 43.5045 176.0144 65 A 4.8064 8.8545 124.9287 50.3427 23.2314 175.6158 66 D 5.0605 8.6044 120.4291 52.5579 41.3159 177.1804 67 H 4.1899 8.7349 116.1314 59.3353 28.4850 178.2642 68 S 4.1193 8.0102 116.0913 61.3991 62.7413 176.3186 69 A 3.9491 8.3747 123.5528 54.9983 17.9814 179.6177 70 I 3.3766 7.6822 117.4135 64.1090 38.0040 178.2611 71 R 3.8189 7.7654 116.9847 59.3009 28.9956 178.6615 72 Q 3.8567 8.2080 120.2310 58.8584 29.1540 177.7669 73 L 3.9237 8.0704 121.6238 58.2677 41.8473 178.8569 74 E 3.9866 8.1428 117.6557 59.3300 29.5642 178.6317 75 E 4.1106 8.3952 118.8960 59.9593 29.5854 179.4936 76 M 4.3011 8.2624 120.0809 57.7640 31.7970 178.5079 77 L 4.6054 7.6958 118.8099 55.7027 41.8520 178.5041 78 L 4.2013 7.4082 123.2817 58.4642 42.0416 178.0610 79 R 4.6517 7.6125 111.1093 57.2478 34.9730 177.9520 80 S 4.5194 8.0255 112.0627 59.0118 64.0825 173.2509 81 L 4.8988 8.0787 123.2595 53.3044 45.3081 174.7766 82 N 5.2699 8.7502 122.3852 51.4226 42.1522 174.1256 83 I 4.3543 8.1913 115.9993 59.7753 40.5978 174.4554 84 V 4.6343 7.9581 120.8472 60.2333 34.5357 175.2222 85 C 4.4962 8.4784 121.3523 57.2500 31.8988 172.9232 86 P 4.2404 0.0000 0.0000 65.5884 30.7821 178.7931 87 L 3.8991 7.8240 118.5051 58.5730 42.0089 178.7307 88 C 4.3988 7.9442 115.9469 62.3992 28.3374 175.9231 89 T 4.0648 8.1239 117.5414 66.7908 67.7383 176.7778 90 L 4.0885 7.9268 120.6980 57.6147 41.3853 179.4175 91 Q 4.0318 8.4538 118.2595 58.0299 28.3719 177.9441 92 R 4.4740 7.6041 118.5159 56.9030 31.1559 176.6693 *93 Q 4.1348 7.6492 122.4449 55.1624 28.9023 180.1504 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 42 M 8.30 4.54 0.00 1.82 1.87 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.15 0.00 43 K 8.13 4.29 0.00 1.71 1.77 0.00 1.66 0.00 0.00 1.73 0.00 0.00 2.92 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.49 7.81 44 Q 9.81 4.72 0.00 2.07 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.99 0.00 0.00 0.00 0.00 0.00 2.37 2.36 0.00 45 P 0.00 4.99 0.00 1.99 2.05 0.00 3.65 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.10 0.00 46 Y 9.29 4.88 0.00 2.95 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 47 A 7.76 4.73 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 48 V 8.69 3.97 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 1.06 0.00 0.00 1.20 0.00 0.00 49 V 8.31 4.96 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 0.00 0.00 0.86 0.00 0.00 50 A 8.75 4.83 1.22 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 0.00 0.00 51 S 8.55 4.66 0.00 3.93 3.90 0.00 0.00 0.00 0.00 0.00 0.00 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 C 9.27 4.18 0.00 3.08 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 53 A 8.65 3.80 0.74 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 54 Y 7.85 4.52 0.00 3.01 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 C 8.02 4.43 0.00 3.12 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 56 E 8.21 4.02 0.00 2.18 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 2.19 2.22 0.00 57 K 7.47 4.26 0.00 1.86 1.67 0.00 1.70 0.00 0.00 1.66 0.00 0.00 2.87 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.45 1.43 7.81 58 L 8.44 4.56 0.00 1.55 1.59 0.92 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 59 V 9.01 4.41 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 1.00 0.00 0.00 60 R 8.63 5.22 0.00 1.81 1.76 0.00 3.20 0.00 0.00 3.20 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.57 0.00 61 L 8.92 4.95 0.00 1.59 1.50 0.94 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 62 T 8.47 4.93 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 1.22 0.00 0.00 63 V 8.99 4.66 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 1.15 0.00 0.00 64 L 8.51 5.28 0.00 1.49 1.58 0.94 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 65 A 8.85 4.81 1.14 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 66 D 8.60 5.06 0.00 2.84 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 67 H 8.73 4.19 0.00 3.17 3.33 0.00 5.62 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 S 8.01 4.12 0.00 3.85 3.89 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 0.00 0.00 0.00 69 A 8.37 3.95 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 70 I 7.68 3.38 1.61 0.00 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.59 0.76 0.85 0.00 0.00 71 R 7.77 3.82 0.00 2.05 2.29 0.00 2.80 0.00 0.00 3.06 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.74 0.00 72 Q 8.21 3.86 0.00 2.26 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.83 0.00 0.00 0.00 0.00 0.00 2.34 2.34 0.00 73 L 8.07 3.92 0.00 1.86 1.73 0.93 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 74 E 8.14 3.99 0.00 2.08 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 2.42 2.49 0.00 75 E 8.40 4.11 0.00 2.17 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 2.32 2.49 0.00 76 M 8.26 4.30 0.00 2.03 2.25 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.43 0.00 77 L 7.70 4.61 0.00 1.79 1.73 0.97 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 78 L 7.41 4.20 0.00 1.88 1.71 0.92 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 79 R 7.61 4.65 0.00 1.81 1.73 0.00 3.31 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.18 0.00 80 S 8.03 4.52 0.00 3.98 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 L 8.08 4.90 0.00 1.74 1.62 0.92 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 82 N 8.75 5.27 0.00 2.48 2.55 0.00 0.00 7.01 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 I 8.19 4.35 1.88 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.77 0.92 0.00 0.00 84 V 7.96 4.63 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 1.11 0.00 0.00 0.98 0.00 0.00 85 C 8.48 4.50 0.00 3.21 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 86 P 0.00 4.24 0.00 2.19 2.15 0.00 3.61 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 2.12 2.16 0.00 87 L 7.82 3.90 0.00 1.76 1.67 0.92 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 88 C 7.94 4.40 0.00 3.10 3.16 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 89 T 8.12 4.06 4.46 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 1.23 0.00 0.00 90 L 7.93 4.09 0.00 1.82 1.70 0.92 0.91 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 91 Q 8.45 4.03 0.00 2.19 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.67 0.00 0.00 0.00 0.00 0.00 2.35 2.56 0.00 92 R 7.60 4.47 0.00 1.69 1.85 0.00 2.75 0.00 0.00 2.74 7.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.39 0.00 *93 Q 7.65 4.13 0.00 1.82 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.02 6.55 0.00 0.00 0.00 0.00 0.00 2.21 2.55 0.00 * Residues marked with a * may have inaccurate shift predictions.