NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4147 8.3049 120.3281 55.0343 33.1015 174.1925 2 K 3.8292 8.6636 122.1946 57.2210 32.2158 175.5019 3 R 4.4761 8.4008 123.7383 54.7501 33.1282 176.2866 4 T 3.8530 8.5034 112.6730 65.2000 67.2689 174.3639 5 W 4.5624 8.1517 133.9609 57.5124 30.0134 175.2798 6 Q 4.1383 7.4987 125.8736 51.9124 28.3434 173.5688 7 P 3.3470 0.0000 0.0000 62.7207 32.1031 176.2052 8 N 4.3820 7.8370 112.9021 51.8255 41.7632 175.7592 9 R 4.0095 8.4328 124.8422 58.9674 30.2581 179.2118 10 R 3.8711 7.9287 118.2341 59.6942 30.3916 177.5575 11 K 3.7073 8.1272 117.9659 60.0436 31.9068 177.5943 12 R 4.0122 8.1130 117.7858 60.0412 30.2255 177.7448 13 A 3.8804 8.3095 116.9648 56.0940 17.9161 179.9221 14 K 3.8786 7.7539 111.6984 57.8450 32.7563 178.8609 15 T 3.4322 7.9527 114.4568 67.6934 69.0327 173.0748 16 H 4.7754 6.9851 121.0525 56.4899 28.7347 176.1570 17 G 4.5128 7.5156 107.9177 43.3170 0.0000 174.4391 18 F 3.9347 8.4701 119.8809 60.8871 39.0297 176.9634 19 R 3.7385 8.1667 116.8916 59.6750 30.3410 178.4206 20 A 3.9811 7.4882 119.5490 55.1156 17.8973 179.4262 21 R 4.0446 8.1363 115.6266 58.4357 29.7843 178.5116 22 M 4.0093 7.4162 118.1615 57.2147 32.4837 177.7083 23 R 3.9619 7.3270 116.1693 58.9403 30.4242 177.6275 24 T 4.2779 7.6009 112.2454 60.5574 69.1647 173.6484 25 P 4.0712 0.0000 0.0000 65.2690 31.1501 179.1652 26 G 3.6583 8.1692 104.7421 47.6190 0.0000 175.8914 27 G 3.6806 7.8551 107.9781 47.7129 0.0000 175.2459 28 R 3.8787 8.9115 122.8829 58.4318 30.1300 178.7043 29 K 3.8635 8.0867 118.3698 59.7904 32.1668 178.7713 30 V 3.5134 7.9049 118.3596 65.9269 31.4450 177.6986 31 L 3.9659 8.1208 119.1935 58.6874 41.5525 178.8139 32 K 3.8025 8.4455 118.0278 59.5270 31.8072 178.3501 33 R 3.8178 8.4003 116.8069 60.0142 30.4443 178.9156 34 R 4.0051 8.3348 117.2899 59.5610 29.9906 179.0009 35 R 4.3276 8.1382 117.1834 58.3414 30.2035 177.3316 36 Q 4.3043 7.8833 117.9762 57.7812 29.4776 176.7963 37 K 4.1662 8.3158 121.2983 58.1020 32.7494 176.8956 38 G 3.4739 8.3268 108.6417 45.5713 0.0000 173.8602 39 R 4.1384 7.8816 118.7967 55.6712 30.9990 177.0145 40 W 4.8377 8.4463 117.5758 57.9963 30.0303 177.2449 41 R 4.5016 7.7183 116.9574 54.5356 31.6909 175.4130 42 L 4.3706 8.6175 122.4276 56.4274 41.7711 177.4610 43 T 4.8435 7.6177 114.5124 61.1587 72.8793 172.0621 44 P 4.4504 0.0000 0.0000 62.7685 31.7775 175.8713 45 A 4.6732 8.5356 126.3445 51.1994 20.6281 176.7041 46 V 4.2625 8.0650 117.2097 61.9906 34.5496 172.9996 47 R 4.7184 8.5265 123.0421 54.3309 31.8521 175.0579 48 K 4.5162 8.2487 119.6355 55.2162 35.4899 177.3740 *49 R 4.1415 8.3944 117.5864 56.6501 30.0213 176.5441 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 4.41 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 8.66 3.83 0.00 1.82 1.76 0.00 1.73 0.00 0.00 1.69 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.52 7.81 3 R 8.40 4.48 0.00 1.85 1.95 0.00 3.41 0.00 0.00 3.17 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.59 0.00 4 T 8.50 3.85 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 1.29 0.00 0.00 5 W 8.15 4.56 0.00 3.36 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 6 Q 7.50 4.14 0.00 1.81 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.66 0.00 0.00 0.00 0.00 0.00 2.14 2.15 0.00 7 P 0.00 3.35 0.00 2.08 1.83 0.00 3.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.88 0.00 8 N 7.84 4.38 0.00 2.60 2.52 0.00 0.00 6.95 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 8.43 4.01 0.00 1.91 1.99 0.00 3.19 0.00 0.00 3.28 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.69 0.00 10 R 7.93 3.87 0.00 1.88 1.90 0.00 3.22 0.00 0.00 3.26 7.54 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 8.13 3.71 0.00 1.88 1.92 0.00 1.68 0.00 0.00 1.73 0.00 0.00 2.97 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.49 1.63 7.81 12 R 8.11 4.01 0.00 2.15 2.04 0.00 3.45 0.00 0.00 3.31 7.55 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 8.31 3.88 1.35 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 0.00 0.00 0.00 14 K 7.75 3.88 0.00 1.91 1.70 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.52 1.74 7.81 15 T 7.95 3.43 4.16 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 0.71 0.00 0.00 16 H 6.99 4.78 0.00 3.16 3.34 0.00 5.64 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 7.52 4.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.47 3.93 0.00 3.17 3.03 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 0.00 0.00 0.00 19 R 8.17 3.74 0.00 2.03 1.96 0.00 3.30 0.00 0.00 3.38 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.87 0.00 20 A 7.49 3.98 1.39 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 0.00 0.00 0.00 21 R 8.14 4.04 0.00 1.82 1.86 0.00 3.25 0.00 0.00 3.15 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.81 0.00 22 M 7.42 4.01 0.00 1.81 2.05 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.84 0.00 23 R 7.33 3.96 0.00 1.82 1.96 0.00 3.13 0.00 0.00 3.13 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 24 T 7.60 4.28 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 1.23 0.00 0.00 25 P 0.00 4.07 0.00 2.18 2.07 0.00 3.63 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.14 0.00 26 G 8.17 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.86 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 28 R 8.91 3.88 0.00 1.82 1.97 0.00 3.16 0.00 0.00 3.16 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.70 0.00 29 K 8.09 3.86 0.00 1.90 2.02 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.49 7.81 30 V 7.90 3.51 2.12 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 0.98 0.00 0.00 0.98 0.00 0.00 31 L 8.12 3.97 0.00 1.86 1.81 0.91 0.93 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 32 K 8.45 3.80 0.00 1.83 1.98 0.00 1.77 0.00 0.00 1.82 0.00 0.00 3.00 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.52 1.56 7.81 33 R 8.40 3.82 0.00 2.01 1.97 0.00 3.20 0.00 0.00 3.17 7.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.73 0.00 34 R 8.33 4.01 0.00 1.90 2.02 0.00 3.14 0.00 0.00 3.13 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.78 0.00 35 R 8.14 4.33 0.00 1.98 2.13 0.00 3.29 0.00 0.00 3.19 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.68 0.00 36 Q 7.88 4.30 0.00 2.10 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.02 6.77 0.00 0.00 0.00 0.00 0.00 2.32 2.36 0.00 37 K 8.32 4.17 0.00 1.82 1.95 0.00 1.83 0.00 0.00 1.68 0.00 0.00 3.05 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.43 1.44 7.81 38 G 8.33 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.88 4.14 0.00 1.86 1.93 0.00 3.30 0.00 0.00 3.14 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.60 0.00 40 W 8.45 4.84 0.00 3.32 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 41 R 7.72 4.50 0.00 1.89 2.06 0.00 3.20 0.00 0.00 3.40 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.74 0.00 42 L 8.62 4.37 0.00 1.77 1.81 1.02 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.62 4.84 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 1.39 0.00 0.00 44 P 0.00 4.45 0.00 1.99 2.00 0.00 3.96 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 2.04 2.10 0.00 45 A 8.54 4.67 1.25 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 46 V 8.06 4.26 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 0.82 0.00 0.00 1.01 0.00 0.00 47 R 8.53 4.72 0.00 1.92 1.89 0.00 3.09 0.00 0.00 3.24 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.69 0.00 48 K 8.25 4.52 0.00 1.73 1.73 0.00 1.81 0.00 0.00 1.77 0.00 0.00 3.08 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.34 1.34 7.81 *49 R 8.39 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.