NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4226 8.3049 120.3278 54.5890 33.1791 175.0157 2 K 3.7886 8.7749 124.1950 56.4208 32.3789 175.1204 3 R 4.6340 8.1450 123.1879 54.2254 32.9775 175.6819 4 T 3.8321 8.4065 109.0525 65.2178 68.6293 173.8585 5 W 4.3430 8.1007 133.1647 56.7514 30.9807 176.1797 6 Q 3.9940 7.1843 124.3534 52.4973 29.2883 171.4238 7 P 3.4155 0.0000 0.0000 62.0275 32.1382 176.4937 8 N 4.4952 8.4612 120.8019 51.6770 40.7608 174.7194 9 R 3.9438 8.6931 127.9128 60.0473 30.1346 178.1509 10 R 3.8408 8.1021 117.3699 59.1567 29.8928 177.8153 11 K 3.8524 8.1896 118.3945 59.9666 32.2032 178.5729 12 R 4.0130 8.2099 118.3188 59.3267 30.1337 178.3039 13 A 4.1294 7.8781 120.1301 54.6892 18.5159 179.0294 14 K 4.1886 8.9460 116.9876 58.3468 32.2591 177.7052 15 T 4.4356 7.5817 113.6452 65.2591 70.5849 174.3785 16 H 4.8131 7.8501 113.9411 55.1051 29.7527 174.2416 17 G 3.9649 7.7621 110.1066 45.6013 0.0000 174.6365 18 F 4.1151 8.7199 119.8044 61.2150 39.4199 176.8660 19 R 3.8304 8.3458 116.8442 59.3810 29.6881 178.2770 20 A 3.9277 8.0582 118.6645 55.5407 18.6650 179.3111 21 R 3.9427 7.7262 115.4772 59.8160 29.9983 178.9766 22 M 3.8488 7.2985 116.7080 58.8034 32.0400 178.9082 23 R 3.9718 7.7556 116.5452 57.6030 30.7791 176.7304 24 T 4.6219 7.1401 112.5166 59.0410 70.0081 172.6868 25 P 4.3210 0.0000 0.0000 66.4203 30.9115 179.0368 26 G 3.7532 8.1401 104.3892 46.7231 0.0000 175.4946 27 G 3.6714 7.8385 107.4402 47.9187 0.0000 175.6257 28 R 3.8325 7.9477 121.4398 59.0122 30.1926 179.0987 29 K 3.9143 8.2074 117.8885 60.2975 31.8807 178.3230 30 V 3.7730 8.9816 119.7307 64.4597 31.2741 178.6091 31 L 3.6764 7.4722 116.2661 57.7816 42.1732 179.0782 32 K 3.7772 8.5351 117.2540 59.6598 32.2283 178.4237 33 R 3.9305 8.3581 117.4537 60.2971 30.4429 178.6132 34 R 3.9696 8.6615 117.8737 58.8205 29.7517 179.5117 35 R 3.8887 8.6177 119.7034 59.4324 30.4060 178.4308 36 Q 4.0829 8.4230 118.4526 59.2355 29.2710 178.0530 37 K 4.0403 8.1292 119.7772 57.9697 32.0932 177.4108 38 G 3.9920 7.9925 106.3680 45.4911 0.0000 173.6497 39 R 4.1272 7.8675 117.5863 56.3536 30.4413 176.5893 40 W 4.8320 8.6079 117.5189 57.1562 29.9859 176.9624 41 R 4.6425 7.7306 117.0104 54.5882 32.6799 174.9190 42 L 4.3286 8.7712 123.4495 56.4610 42.3227 177.2113 43 T 4.7534 7.5413 113.0674 60.3756 71.8310 171.7478 44 P 4.0589 0.0000 0.0000 63.0296 31.6211 176.0783 45 A 4.1799 8.5739 126.6794 52.0948 18.4886 176.5979 46 V 4.5874 8.0247 121.6647 61.8721 34.7026 173.5855 47 R 4.7113 7.9786 120.8714 54.7082 32.3874 173.7625 48 K 4.0495 8.2126 119.1365 57.4989 34.6998 175.8511 *49 R 4.1254 8.5670 116.4246 56.5627 30.0213 172.3561 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 2.03 2.10 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 2.51 2.58 0.00 2 K 8.77 3.79 0.00 1.82 1.76 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.44 1.52 7.81 3 R 8.14 4.63 0.00 1.84 1.89 0.00 3.44 0.00 0.00 3.30 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.57 0.00 4 T 8.41 3.83 4.32 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 0.00 0.00 0.00 1.26 0.00 0.00 5 W 8.10 4.34 0.00 3.37 3.10 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 0.00 0.00 0.00 0.00 6 Q 7.18 3.99 0.00 1.74 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.46 0.00 0.00 0.00 0.00 0.00 2.43 2.20 0.00 7 P 0.00 3.42 0.00 1.93 2.03 0.00 3.41 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.22 0.00 8 N 8.46 4.50 0.00 2.60 2.53 0.00 0.00 7.18 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 8.69 3.94 0.00 1.90 2.02 0.00 3.20 0.00 0.00 3.28 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.75 0.00 10 R 8.10 3.84 0.00 1.87 1.87 0.00 3.21 0.00 0.00 3.26 7.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.70 0.00 11 K 8.19 3.85 0.00 1.94 1.80 0.00 1.65 0.00 0.00 1.72 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.49 1.62 7.81 12 R 8.21 4.01 0.00 2.18 2.15 0.00 3.41 0.00 0.00 3.31 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.88 0.00 13 A 7.88 4.13 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 14 K 8.95 4.19 0.00 1.80 1.84 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.52 7.81 15 T 7.58 4.44 4.35 0.00 0.00 0.00 0.00 0.00 0.00 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 16 H 7.85 4.81 0.00 3.20 3.31 0.00 5.68 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 7.76 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.72 4.12 0.00 3.17 3.10 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 0.00 0.00 0.00 0.00 19 R 8.35 3.83 0.00 1.94 2.02 0.00 3.29 0.00 0.00 3.41 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.91 0.00 20 A 8.06 3.93 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 21 R 7.73 3.94 0.00 1.71 1.88 0.00 3.30 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 1.88 1.79 0.00 22 M 7.30 3.85 0.00 1.86 2.05 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 1.83 0.00 23 R 7.76 3.97 0.00 1.77 1.98 0.00 3.10 0.00 0.00 3.14 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 24 T 7.14 4.62 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 1.27 0.00 0.00 25 P 0.00 4.32 0.00 2.29 2.29 0.00 3.74 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.04 0.00 26 G 8.14 3.75 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 0.00 0.00 0.00 27 G 7.84 3.67 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 0.00 0.00 0.00 28 R 7.95 3.83 0.00 1.99 1.98 0.00 3.12 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.92 0.00 29 K 8.21 3.91 0.00 1.87 1.88 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.61 7.81 30 V 8.98 3.77 2.31 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 1.13 0.00 0.00 0.97 0.00 0.00 31 L 7.47 3.68 0.00 1.89 1.66 0.67 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.54 3.78 0.00 1.86 1.94 0.00 1.68 0.00 0.00 1.65 0.00 0.00 3.05 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.55 7.81 33 R 8.36 3.93 0.00 2.22 2.02 0.00 3.19 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.72 0.00 34 R 8.66 3.97 0.00 1.99 1.94 0.00 3.19 0.00 0.00 3.29 7.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.82 0.00 35 R 8.62 3.89 0.00 2.06 2.03 0.00 3.21 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.76 0.00 36 Q 8.42 4.08 0.00 2.14 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.95 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 37 K 8.13 4.04 0.00 1.78 1.99 0.00 1.84 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.47 7.81 38 G 7.99 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.87 4.13 0.00 1.89 2.12 0.00 3.33 0.00 0.00 3.19 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.64 0.00 40 W 8.61 4.83 0.00 3.25 3.19 0.00 0.00 0.00 0.00 0.00 0.00 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 7.73 4.64 0.00 1.79 2.06 0.00 3.28 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 1.60 1.76 0.00 42 L 8.77 4.33 0.00 1.79 1.83 1.07 0.96 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 T 7.54 4.75 4.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 44 P 0.00 4.06 0.00 2.10 2.05 0.00 3.86 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 2.09 2.10 0.00 45 A 8.57 4.18 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 8.02 4.59 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 0.88 0.00 0.00 1.00 0.00 0.00 47 R 7.98 4.71 0.00 1.90 1.84 0.00 3.14 0.00 0.00 3.29 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.62 0.00 48 K 8.21 4.05 0.00 1.83 1.82 0.00 1.65 0.00 0.00 1.77 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.22 1.28 7.81 *49 R 8.57 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.