NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.2708 8.3049 120.3445 55.3067 33.3841 174.3850 2 Q 4.4250 8.2341 124.4932 53.9776 30.5052 173.3732 3 Y 4.8698 8.4410 119.6496 55.9146 42.0842 174.8032 4 K 4.8170 8.7167 122.3707 54.9058 35.6978 175.5711 5 V 4.3736 8.3994 120.1272 61.0179 34.0567 174.5229 6 I 4.2724 8.2469 127.0362 59.3996 38.8485 174.8011 7 L 4.2149 8.2485 125.5846 53.9101 42.6687 172.5541 8 N 4.0850 8.5585 127.2508 53.3470 35.1395 174.5404 *18 T 4.2708 8.0586 118.5283 62.7333 70.3413 176.0274 19 E 3.9169 8.1933 120.8771 58.5021 29.5539 177.4361 20 A 4.2381 7.8140 119.7552 52.3832 19.4253 176.9037 21 V 3.9691 7.5787 116.8849 61.3109 32.0811 175.4079 22 D 4.5488 8.5667 127.2449 53.2639 42.0073 176.1153 23 A 3.9294 8.6462 129.4144 55.3538 18.4519 178.8493 24 A 3.9418 8.0311 118.6094 55.5759 18.4429 179.8139 25 T 3.7895 8.3382 114.1729 66.6962 68.5666 176.3694 26 F 4.0464 8.1914 122.5142 61.5538 39.3218 176.9991 27 E 3.7366 8.2531 117.8388 59.2650 29.1323 179.5752 28 K 4.0317 8.0609 118.4623 59.4073 32.0651 179.4466 29 V 3.5639 8.0974 118.8948 66.0570 31.4337 178.2965 30 V 3.5299 7.6666 117.7542 65.9217 31.4180 177.7384 31 K 4.0543 8.7541 119.9045 59.5806 31.8838 178.3572 32 Q 3.9339 8.5419 120.0756 59.1980 28.8195 177.7139 33 F 4.0256 8.1303 120.3967 61.6054 39.5308 176.8853 34 F 4.0184 8.2051 116.8552 60.6801 38.8747 177.4654 35 N 4.4429 8.6001 116.3961 56.4483 38.0367 177.2025 36 D 4.4752 8.0862 119.8884 56.5465 40.8156 176.7299 37 N 4.5563 7.6449 115.5223 52.7281 38.4582 175.2217 38 G 3.8698 7.7709 104.7250 46.4670 0.0000 174.3806 39 V 4.3280 7.6996 112.0096 59.1886 34.1853 175.2382 40 D 4.8545 7.8761 124.1812 52.6557 42.0914 175.7590 41 G 3.8198 7.4922 108.8622 45.5401 0.0000 172.3100 42 E 4.6004 8.1716 117.8522 53.8408 33.2906 175.8303 43 W 4.4027 8.6861 121.4511 56.2221 29.4851 176.1417 44 T 4.7252 8.2442 113.5352 59.4793 70.7362 173.6641 45 Y 4.2547 8.5462 121.9006 58.2834 38.5691 175.6682 46 D 4.8302 8.5365 122.8655 53.2034 42.2908 176.1598 47 D 4.5040 8.3956 120.1889 53.9481 41.4306 176.7438 48 A 4.2192 8.4121 125.4519 52.6710 19.0548 177.1759 49 T 4.7335 8.1053 109.6553 59.8403 71.9778 173.4732 50 K 4.6993 8.4541 121.9151 55.1273 34.7070 175.8990 51 T 4.6096 7.9710 116.3377 61.6402 72.0453 173.8105 52 F 4.1831 8.9378 127.9878 58.0663 39.2983 174.5769 53 T 4.3512 7.6553 125.5844 61.5206 69.5123 174.8040 54 V 3.7151 8.1758 127.0714 62.4531 32.3355 175.8415 55 T 4.0083 8.4185 122.4804 64.0090 68.2251 174.0432 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 4.27 0.00 1.89 1.94 0.00 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 2.01 0.00 2 Q 8.23 4.42 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.54 0.00 0.00 0.00 0.00 0.00 2.28 2.40 0.00 3 Y 8.44 4.87 0.00 2.99 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 K 8.72 4.82 0.00 1.87 1.82 0.00 1.55 0.00 0.00 1.67 0.00 0.00 2.88 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.34 1.43 7.81 5 V 8.40 4.37 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 0.53 0.00 0.00 1.07 0.00 0.00 6 I 8.25 4.27 1.82 0.00 0.00 0.85 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 0.62 0.86 0.00 0.00 7 L 8.25 4.21 0.00 1.41 1.42 0.39 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.56 4.08 0.00 2.85 2.94 0.00 0.00 7.16 7.54 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 *18 T 8.06 4.27 4.20 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 0.00 0.00 1.18 0.00 0.00 19 E 8.19 3.92 0.00 1.94 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 2.30 2.29 0.00 20 A 7.81 4.24 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 21 V 7.58 3.97 2.11 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 0.73 0.00 0.00 0.90 0.00 0.00 22 D 8.57 4.55 0.00 2.75 2.55 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 23 A 8.65 3.93 1.24 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 0.00 0.00 24 A 8.03 3.94 1.36 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 0.00 0.00 0.00 25 T 8.34 3.79 4.45 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 0.00 0.00 0.00 1.24 0.00 0.00 26 F 8.19 4.05 0.00 3.10 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 27 E 8.25 3.74 0.00 2.14 1.89 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 1.47 2.25 0.00 28 K 8.06 4.03 0.00 1.99 1.89 0.00 1.70 0.00 0.00 1.60 0.00 0.00 2.92 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.50 1.70 7.81 29 V 8.10 3.56 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.99 0.00 0.00 30 V 7.67 3.53 2.32 0.00 0.00 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 0.24 0.00 0.00 31 K 8.75 4.05 0.00 2.11 1.93 0.00 1.76 0.00 0.00 1.64 0.00 0.00 2.90 0.00 0.00 3.21 0.00 0.00 0.00 0.00 1.48 1.57 7.81 32 Q 8.54 3.93 0.00 2.38 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.49 0.00 0.00 0.00 0.00 0.00 2.38 2.43 0.00 33 F 8.13 4.03 0.00 2.84 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 34 F 8.21 4.02 0.00 3.29 3.14 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 35 N 8.60 4.44 0.00 2.82 2.86 0.00 0.00 7.09 7.68 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 36 D 8.09 4.48 0.00 2.61 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.64 4.56 0.00 2.54 2.66 0.00 0.00 7.00 7.20 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 38 G 7.77 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 V 7.70 4.33 2.04 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 0.84 0.00 0.00 1.12 0.00 0.00 40 D 7.88 4.85 0.00 2.61 2.54 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 0.00 0.00 0.00 41 G 7.49 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 0.00 0.00 0.00 42 E 8.17 4.60 0.00 1.86 1.81 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 0.00 2.16 2.23 0.00 43 W 8.69 4.40 0.00 3.25 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 44 T 8.24 4.73 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 1.22 0.00 0.00 45 Y 8.55 4.25 0.00 3.04 2.93 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 46 D 8.54 4.83 0.00 2.76 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.40 4.50 0.00 2.69 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.41 4.22 1.24 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 0.00 0.00 49 T 8.11 4.73 4.26 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 1.29 0.00 0.00 50 K 8.45 4.70 0.00 1.78 1.77 0.00 1.71 0.00 0.00 1.72 0.00 0.00 2.82 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.36 1.44 7.81 51 T 7.97 4.61 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 1.25 0.00 0.00 52 F 8.94 4.18 0.00 3.01 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 T 7.66 4.35 4.07 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 1.14 0.00 0.00 54 V 8.18 3.72 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.06 0.00 0.00 55 T 8.42 4.01 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 1.19 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.