NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4121 8.3049 120.3278 54.5913 33.1645 174.9622 2 K 3.7803 8.7728 124.1771 56.4483 32.3160 175.1569 3 R 4.6133 8.1443 123.2916 54.2737 32.8815 175.7628 4 T 3.8335 8.4097 109.0406 65.2095 68.6094 173.8818 5 W 4.2988 8.1040 133.2778 56.7104 30.9652 176.1134 6 Q 3.9940 7.1951 124.3994 52.4764 29.2669 171.5150 7 P 3.4316 0.0000 0.0000 62.0207 32.1062 176.4440 8 N 4.5251 8.4306 120.9881 51.6116 40.9622 174.6556 9 R 3.9410 8.7350 127.9741 59.9713 30.0369 178.2665 10 R 3.8374 8.0675 117.3479 59.2786 29.9173 177.8176 11 K 3.8994 8.2232 118.4696 59.9747 32.1792 178.5164 12 R 4.0160 8.1997 118.3220 59.3032 30.1042 178.2697 13 A 4.1513 7.8803 120.1100 54.6332 18.5556 179.0798 14 K 4.1612 9.0661 117.1848 58.4287 32.2713 177.7674 15 T 4.4325 7.5591 113.8162 65.1484 70.4449 174.4754 16 H 4.8220 7.8241 113.8146 55.1055 29.8286 174.1566 17 G 4.3170 7.8566 109.4296 44.9216 0.0000 174.6221 18 F 4.1175 8.8329 119.5891 61.4011 39.4662 176.9652 19 R 3.8351 8.3358 116.9422 59.3085 29.6480 178.2713 20 A 3.9286 8.0538 118.7061 55.5512 18.5429 179.2935 21 R 3.9473 7.7123 115.3569 59.7959 29.9943 179.0048 22 M 3.8452 7.3424 116.6837 58.7536 32.0313 178.8570 23 R 3.9655 7.7210 116.5503 57.6167 30.7712 176.7345 24 T 4.6110 7.1365 112.5542 59.0421 69.9578 172.5913 25 P 4.3162 0.0000 0.0000 66.4575 30.8819 179.0429 26 G 3.7708 8.1389 104.4546 46.6435 0.0000 175.4919 27 G 3.6709 7.8319 107.5016 47.9565 0.0000 175.6772 28 R 3.8827 7.9859 121.4152 59.0198 30.1092 179.1190 29 K 3.9316 8.2011 117.9074 60.2643 31.8843 178.2946 30 V 3.7778 8.8951 119.6316 64.3941 31.2646 178.7028 31 L 3.6332 7.4791 115.9383 57.5881 42.2643 179.0916 32 K 3.7900 8.5420 117.0066 59.6358 32.2881 178.4311 33 R 3.9199 8.4469 117.5884 60.2181 30.4651 178.6987 34 R 3.9761 8.5353 117.7605 58.8255 29.7737 179.3971 35 R 3.9033 8.6477 119.2950 59.5916 30.3742 178.4173 36 Q 4.0663 8.5042 118.4725 59.1692 29.2603 177.9735 37 K 4.0072 8.1614 120.3570 58.0140 32.1131 177.4762 38 G 3.9810 7.9855 106.2542 45.5074 0.0000 173.6116 39 R 4.1167 7.8642 117.6640 56.3721 30.4319 176.5493 40 W 4.8466 8.5862 117.3971 57.1473 29.9816 176.9703 41 R 4.6478 7.7220 117.0287 54.5819 32.7243 174.9288 42 L 4.3231 8.7804 123.4551 56.4875 42.3162 177.2449 43 T 4.7462 7.5486 113.0925 60.3834 71.7344 171.7671 44 P 4.0507 0.0000 0.0000 63.0417 31.6314 176.0392 45 A 4.1811 8.5732 126.6458 52.0902 18.4968 176.5974 46 V 4.5863 8.0226 121.6430 61.9004 34.6892 173.5356 47 R 4.7091 7.9675 120.8070 54.7408 32.3669 173.7670 48 K 4.0488 8.2079 119.1409 57.5066 34.7082 175.8490 *49 R 4.1254 8.5691 116.4253 56.5700 30.0213 172.2530 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 2.03 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 3.78 0.00 1.82 1.77 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 4.61 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 4.30 0.00 3.39 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 7.20 3.99 0.00 1.74 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.46 0.00 0.00 0.00 0.00 0.00 2.43 2.19 0.00 7 P 0.00 3.43 0.00 1.94 2.05 0.00 3.41 0.00 0.00 2.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.28 0.00 8 N 8.43 4.53 0.00 2.60 2.52 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 8.73 3.94 0.00 1.90 2.01 0.00 3.21 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 8.07 3.84 0.00 1.87 1.89 0.00 3.21 0.00 0.00 3.26 7.69 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 8.22 3.90 0.00 1.94 1.93 0.00 1.65 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.49 1.61 7.81 12 R 8.20 4.02 0.00 2.18 2.15 0.00 3.41 0.00 0.00 3.31 7.57 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 4.15 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 9.07 4.16 0.00 1.77 1.84 0.00 1.65 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 7.56 4.43 4.34 0.00 0.00 0.00 0.00 0.00 0.00 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 16 H 7.82 4.82 0.00 3.20 3.30 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 7.86 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 0.00 0.00 0.00 0.00 18 F 8.83 4.12 0.00 3.17 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 8.34 3.84 0.00 1.94 2.01 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 1.88 1.90 0.00 20 A 8.05 3.93 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.71 3.95 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 1.89 1.79 0.00 22 M 7.34 3.85 0.00 1.85 2.02 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.20 1.79 0.00 23 R 7.72 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 1.64 1.80 0.00 24 T 7.14 4.61 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 2.07 2.04 0.00 26 G 8.14 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.83 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 7.99 3.88 0.00 1.99 1.98 0.00 3.12 0.00 0.00 3.24 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.91 0.00 29 K 8.20 3.93 0.00 1.86 1.87 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 1.60 7.81 30 V 8.90 3.78 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 1.13 0.00 0.00 0.98 0.00 0.00 31 L 7.48 3.63 0.00 1.90 1.65 0.68 0.87 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 3.79 0.00 1.87 1.94 0.00 1.68 0.00 0.00 1.65 0.00 0.00 3.06 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.55 7.81 33 R 8.45 3.92 0.00 2.22 2.02 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 1.72 0.00 34 R 8.54 3.98 0.00 2.00 1.95 0.00 3.19 0.00 0.00 3.29 7.83 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 8.65 3.90 0.00 2.05 2.04 0.00 3.21 0.00 0.00 3.20 7.56 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 8.50 4.07 0.00 2.14 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.93 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 37 K 8.16 4.01 0.00 1.78 2.00 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 1.48 7.81 38 G 7.99 3.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.86 4.12 0.00 1.88 2.11 0.00 3.33 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 1.66 1.64 0.00 40 W 8.59 4.85 0.00 3.23 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 7.72 4.65 0.00 1.79 2.05 0.00 3.28 0.00 0.00 3.27 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 8.78 4.32 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 7.55 4.75 4.38 0.00 0.00 0.00 0.00 0.00 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 4.05 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 2.08 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 0.87 0.00 0.00 1.00 0.00 0.00 47 R 7.97 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 2.85 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.