NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 I 4.0524 8.0244 121.4531 61.0325 37.9466 173.9552 4 K 4.2242 7.8550 120.8315 53.7821 33.8256 169.4652 5 V 4.4444 7.9692 129.4557 60.7032 34.7628 173.4413 6 R 4.2541 8.9560 117.6276 56.2864 30.3583 175.1611 7 E 4.6466 8.2720 122.1720 55.6030 33.6395 173.2400 8 N 4.7269 8.2439 116.7403 53.0180 41.6373 170.9675 9 E 3.2750 8.4483 126.2986 54.5524 26.7641 170.2948 10 P 3.9782 0.0000 0.0000 63.1614 31.1812 177.9247 11 F 4.7083 8.6129 121.1087 60.7236 37.7978 176.7371 12 D 4.4605 7.5536 118.4751 56.9491 38.2222 176.5667 13 V 3.9616 8.1683 125.5163 61.5225 31.8675 178.5494 14 A 4.0902 8.8052 127.5477 51.7512 24.2616 178.9213 15 L 3.6696 8.8217 121.0652 57.6929 40.1809 175.5737 16 R 4.3227 7.5663 115.0581 57.7637 30.5573 178.3580 17 R 4.1128 8.0340 114.2665 57.8531 30.2321 178.5102 18 F 4.1188 8.1418 116.1594 60.0427 38.0791 176.0793 19 K 4.4833 7.7401 117.8154 56.1258 32.2360 178.0675 20 R 4.1765 8.3187 120.9188 58.0913 30.2246 176.6485 21 S 4.8762 7.8480 112.5007 57.9221 63.2595 174.0864 22 C 4.9160 7.9011 111.2070 58.8073 33.3684 172.4512 23 E 4.5444 8.5699 124.0902 56.0117 37.4300 178.9230 24 K 3.9220 9.1994 132.0026 57.3569 30.6627 175.9818 25 A 4.1990 8.7101 121.0742 56.0851 17.7914 178.9130 26 G 3.8786 8.1988 104.8778 47.7480 0.0000 174.5495 27 V 4.1167 7.3295 119.7866 61.2796 32.2538 176.9806 28 L 4.3535 7.4324 122.6547 57.4491 42.4316 178.1150 29 A 4.0324 8.1379 120.3123 55.1218 18.3576 178.3118 30 E 4.0606 8.1874 116.9403 58.8441 30.0186 177.6570 31 V 3.9903 7.6088 116.4560 64.3332 33.4732 177.1563 32 R 3.1372 9.5728 110.4414 58.8851 31.7445 177.3040 33 R 3.9796 9.3774 118.8768 57.0964 29.3845 177.7305 34 R 4.6582 8.7173 109.5660 53.9272 33.0477 177.1732 35 E 3.9845 8.2696 119.3191 56.2361 30.3536 176.3719 36 F 4.3180 7.3936 115.2787 59.6036 40.9730 174.5021 37 Y 3.9475 7.2172 117.5195 57.3353 36.4429 169.9767 38 E 4.9651 8.0380 120.5742 56.9766 31.7990 178.4369 39 K 4.0593 8.2507 119.6613 58.7192 32.0751 177.1728 40 P 4.1538 0.0000 0.0000 65.6189 31.6206 178.3871 41 T 4.0321 7.9037 116.0845 65.5351 69.2939 173.9612 42 T 4.9554 7.3960 108.5462 59.6357 68.3447 172.3446 43 E 4.5761 7.6648 121.7344 57.9046 35.7457 176.5159 44 R 4.1027 7.4704 114.8272 57.3744 30.8623 177.2731 45 K 4.5029 7.8445 114.6499 56.0179 32.6969 176.2666 46 R 4.4604 7.6938 118.3273 58.1104 33.8814 176.6648 47 A 4.1969 7.6690 117.5009 52.5447 17.9807 178.9930 48 K 3.7624 7.9597 119.9850 59.7488 33.2470 179.1256 49 A 4.2252 7.9398 121.5857 54.6343 18.5734 178.3459 50 S 4.1162 7.6143 109.9875 60.5326 62.4698 174.0847 51 A 4.6603 8.1363 124.4468 50.0573 17.9156 175.6726 52 V 4.3963 7.5173 117.0084 60.7152 33.4782 175.8580 53 K 4.0262 7.7420 121.3492 56.6960 34.6543 175.1459 *54 R 4.1530 8.5714 119.3564 56.4434 30.0213 175.6916 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 3 I 8.02 4.05 1.88 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.08 0.93 0.00 0.00 4 K 7.85 4.22 0.00 1.75 1.70 0.00 1.62 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.32 1.54 7.81 5 V 7.97 4.44 2.06 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 0.76 0.00 0.00 0.91 0.00 0.00 6 R 8.96 4.25 0.00 1.86 2.16 0.00 3.27 0.00 0.00 3.21 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.49 0.00 7 E 8.27 4.65 0.00 2.03 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.30 0.00 8 N 8.24 4.73 0.00 2.56 2.59 0.00 0.00 6.92 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 E 8.45 3.28 0.00 2.03 1.65 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 0.00 2.30 2.26 0.00 10 P 0.00 3.98 0.00 2.13 1.98 0.00 3.66 0.00 0.00 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.88 0.00 11 F 8.61 4.71 0.00 2.96 3.11 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 0.00 0.00 0.00 0.00 12 D 7.55 4.46 0.00 2.81 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 V 8.17 3.96 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.85 0.00 0.00 0.72 0.00 0.00 14 A 8.81 4.09 1.07 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 0.00 0.00 15 L 8.82 3.67 0.00 1.52 1.46 0.34 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.57 4.32 0.00 2.04 1.96 0.00 3.21 0.00 0.00 3.24 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 17 R 8.03 4.11 0.00 2.05 2.25 0.00 3.03 0.00 0.00 3.40 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.90 0.00 18 F 8.14 4.12 0.00 3.07 3.20 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 0.00 19 K 7.74 4.48 0.00 1.82 1.85 0.00 1.61 0.00 0.00 1.68 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.42 1.44 7.81 20 R 8.32 4.18 0.00 1.77 2.15 0.00 3.22 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 1.65 1.58 0.00 21 S 7.85 4.88 0.00 3.95 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 C 7.90 4.92 0.00 3.04 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 23 E 8.57 4.54 0.00 2.00 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 2.18 2.22 0.00 24 K 9.20 3.92 0.00 1.96 1.81 0.00 1.72 0.00 0.00 1.84 0.00 0.00 3.00 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.55 1.47 7.81 25 A 8.71 4.20 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 G 8.20 3.88 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 0.00 0.00 0.00 27 V 7.33 4.12 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.99 0.00 0.00 28 L 7.43 4.35 0.00 1.73 1.80 0.92 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 29 A 8.14 4.03 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 E 8.19 4.06 0.00 1.99 2.02 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 2.44 2.47 0.00 31 V 7.61 3.99 2.07 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 0.82 0.00 0.00 0.98 0.00 0.00 32 R 9.57 3.14 0.00 2.01 1.63 0.00 3.30 0.00 0.00 3.14 7.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.00 33 R 9.38 3.98 0.00 1.78 1.40 0.00 3.23 0.00 0.00 3.25 7.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 34 R 8.72 4.66 0.00 2.11 1.98 0.00 2.92 0.00 0.00 3.30 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.66 0.00 35 E 8.27 3.98 0.00 1.16 1.38 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 2.20 2.31 0.00 36 F 7.39 4.32 0.00 2.93 2.91 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.22 3.95 0.00 3.20 2.97 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.04 4.97 0.00 2.27 2.25 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 2.33 2.43 0.00 39 K 8.25 4.06 0.00 2.21 2.08 0.00 1.98 0.00 0.00 1.93 0.00 0.00 3.22 0.00 0.00 3.73 0.00 0.00 0.00 0.00 1.63 1.67 7.81 40 P 0.00 4.15 0.00 2.21 2.18 0.00 3.74 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 2.17 2.13 0.00 41 T 7.90 4.03 4.42 0.00 0.00 0.00 0.00 0.00 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 42 T 7.40 4.96 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 43 E 7.66 4.58 0.00 2.02 1.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 2.12 0.00 44 R 7.47 4.10 0.00 1.81 1.90 0.00 3.13 0.00 0.00 3.17 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.44 0.00 45 K 7.84 4.50 0.00 1.83 1.79 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.35 1.38 7.81 46 R 7.69 4.46 0.00 1.76 1.84 0.00 3.17 0.00 0.00 3.34 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.60 0.00 47 A 7.67 4.20 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 48 K 7.96 3.76 0.00 2.00 2.26 0.00 1.19 0.00 0.00 1.63 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.40 7.81 49 A 7.94 4.23 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 50 S 7.61 4.12 0.00 3.79 3.94 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.14 4.66 1.20 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 0.00 0.00 0.00 52 V 7.52 4.40 2.07 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 0.75 0.00 0.00 0.92 0.00 0.00 53 K 7.74 4.03 0.00 1.66 1.66 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.84 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.21 1.31 7.81 *54 R 8.57 4.15 0.00 1.62 1.73 0.00 3.28 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.