NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.2072 8.3144 120.1493 56.2159 33.6033 174.0463 *4 R 4.7930 8.1222 119.2442 56.8018 31.0039 174.4788 5 K 4.4624 9.0305 125.4678 54.7502 36.2187 174.8988 6 L 4.4436 8.2745 126.9924 54.7605 42.4655 177.6821 7 V 3.5016 8.6146 124.8773 65.9965 31.4904 178.2328 8 K 3.6092 7.5181 116.5838 58.9614 32.0655 176.9652 9 D 4.3286 7.7626 117.3207 54.1672 40.8801 176.2948 10 F 3.7378 8.1527 120.4893 56.0864 38.6213 175.9336 11 G 4.0418 8.3757 116.6602 44.6660 0.0000 172.5701 12 D 4.5549 8.6861 118.3425 56.6757 40.7693 177.1188 13 D 4.5625 8.1414 116.9001 54.1713 39.8910 175.3136 14 Y 5.0833 7.9111 117.4853 56.7964 41.0436 175.2127 15 T 4.7441 8.9916 117.8504 61.7001 72.4707 173.0038 16 L 4.1896 8.4835 127.8101 54.4330 43.3903 175.6884 17 I 4.4360 8.5955 126.6221 59.8207 39.4771 176.0961 18 Q 4.2193 8.5975 124.7063 55.6424 31.3330 175.6991 19 D 4.3732 8.1099 117.2297 54.5275 41.9313 176.1019 20 S 4.1555 8.9967 121.9633 62.1708 62.3301 176.3295 21 Q 4.0511 8.1112 119.7171 58.7485 28.4541 178.0007 22 E 4.0305 8.5428 120.4739 58.6547 29.5669 178.9798 23 V 3.5067 7.9402 118.6784 65.7238 31.6377 177.8024 24 K 3.8696 8.0903 119.1814 59.4364 31.9454 178.4640 25 A 3.9569 7.9416 120.8640 55.2354 18.2556 179.4985 26 I 3.4774 7.7628 118.2509 64.6355 37.1414 178.4438 27 L 3.9620 8.1388 119.9160 58.1722 41.5950 179.6778 28 E 3.9692 8.2713 118.3120 59.2527 29.1415 178.5621 29 Y 4.2404 7.9587 119.2669 60.7374 39.0333 177.8701 30 I 3.8757 7.9097 110.6035 60.5629 38.1220 175.9075 31 G 3.7854 7.5847 108.2903 46.7196 0.0000 173.4904 32 S 4.5534 8.0730 113.7585 57.0060 63.2828 173.7937 33 E 4.4321 8.5107 124.7017 56.4448 30.0610 176.4711 34 E 4.2148 8.0333 118.8937 56.6184 30.5413 176.5233 35 E 4.7764 8.2782 117.9063 54.8407 29.9815 173.7389 36 P 4.5796 0.0000 0.0000 63.5229 32.5317 176.2219 37 H 5.1279 8.2445 113.7029 55.5044 29.8929 174.4540 38 A 4.5396 7.3643 118.1836 51.0152 22.3404 175.4931 39 L 5.1754 8.7049 120.1885 52.8339 46.3854 175.6332 40 F 4.9721 9.1319 119.7217 55.8402 41.7576 174.7858 41 V 5.2296 9.2536 117.4423 59.4148 35.4696 174.5455 42 K 4.6590 9.1839 125.6012 54.7111 34.1932 174.8117 43 V 4.4275 8.4131 127.7828 61.5239 33.0679 175.4189 44 G 3.9808 9.0341 116.3563 45.2616 0.0000 172.2580 45 D 4.0899 9.7080 124.9824 55.6006 38.2588 174.2216 46 G 3.8416 8.1980 101.2394 46.0816 0.0000 171.7657 47 D 4.6265 7.6704 118.4355 52.5090 44.6851 173.7027 48 Y 4.6471 8.5712 118.9097 56.7698 37.6608 175.3819 49 E 4.3098 9.0608 128.1336 58.6958 30.5245 176.7747 50 E 5.1311 8.2023 116.8128 54.8323 34.7620 174.8150 51 V 5.0270 9.0726 122.2882 61.4242 35.0409 173.9963 52 W 5.3873 9.8685 127.6517 54.8925 33.1703 174.6618 53 G 4.3472 8.9440 109.6283 44.1949 0.0000 171.5858 54 I 5.0578 7.9821 113.2660 58.8823 40.7127 176.1415 55 D 4.7048 9.3004 122.9417 55.6724 41.1893 176.1749 56 S 4.9527 7.7454 113.7151 56.3406 64.3232 173.5835 57 F 4.4258 8.9104 128.0144 60.4969 39.5606 175.8286 58 V 3.8414 7.4628 120.3685 60.6501 32.1959 173.2025 59 P 4.4791 0.0000 0.0000 62.0457 32.0252 174.7192 60 Y 4.2890 8.0831 120.9121 55.4517 39.9120 176.4920 61 N 4.2684 8.6656 121.9091 56.1257 38.7794 176.4028 62 F 4.7192 7.1566 110.4266 57.5032 39.0096 175.8801 63 L 4.3971 7.8789 123.0013 54.9205 42.9189 175.5238 64 E 4.8446 8.8021 122.4972 54.6335 30.9299 175.2592 65 A 4.8990 9.3104 130.0632 51.5446 20.8196 175.2702 66 Y 5.2815 8.4709 118.4845 55.0340 41.0202 174.9333 67 R 3.6581 8.5970 123.7231 56.1831 30.0881 175.7039 68 L 4.6188 8.7882 125.7108 54.8965 44.0932 176.6460 69 K 3.9482 7.4516 124.7877 56.8447 32.0281 174.6558 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 2 K 8.31 4.21 0.00 1.94 2.02 0.00 1.81 0.00 0.00 1.76 0.00 0.00 2.92 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.40 1.43 7.81 *4 R 8.12 4.79 0.00 1.97 1.99 0.00 3.40 0.00 0.00 3.34 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.18 0.00 5 K 9.03 4.46 0.00 1.28 0.74 0.00 1.01 0.00 0.00 1.10 0.00 0.00 2.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.30 0.86 7.81 6 L 8.27 4.44 0.00 1.64 1.50 0.94 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 7 V 8.61 3.50 2.30 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 0.93 0.00 0.00 1.01 0.00 0.00 8 K 7.52 3.61 0.00 1.88 2.06 0.00 1.63 0.00 0.00 1.56 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.38 1.32 7.81 9 D 7.76 4.33 0.00 2.36 2.38 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 0.00 10 F 8.15 3.74 0.00 2.48 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 G 8.38 4.04 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 0.00 0.00 0.00 12 D 8.69 4.55 0.00 2.69 2.77 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 13 D 8.14 4.56 0.00 2.61 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.91 5.08 0.00 3.16 3.02 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 0.00 0.00 0.00 15 T 8.99 4.74 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 16 L 8.48 4.19 0.00 1.24 1.33 -0.12 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.00 0.00 0.00 0.00 17 I 8.60 4.44 1.76 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.84 0.86 0.00 0.00 18 Q 8.60 4.22 0.00 1.75 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.96 0.00 0.00 0.00 0.00 0.00 1.43 1.83 0.00 19 D 8.11 4.37 0.00 2.80 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 S 9.00 4.16 0.00 3.96 3.91 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 21 Q 8.11 4.05 0.00 2.29 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.70 0.00 0.00 0.00 0.00 0.00 2.46 2.36 0.00 22 E 8.54 4.03 0.00 2.15 2.03 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 2.28 2.30 0.00 23 V 7.94 3.51 2.26 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 1.03 0.00 0.00 0.95 0.00 0.00 24 K 8.09 3.87 0.00 1.99 1.96 0.00 1.70 0.00 0.00 1.66 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.48 7.81 25 A 7.94 3.96 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 26 I 7.76 3.48 1.88 0.00 0.00 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.74 0.60 0.00 0.00 27 L 8.14 3.96 0.00 1.82 1.74 1.01 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 28 E 8.27 3.97 0.00 2.21 2.03 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 2.34 2.54 0.00 29 Y 7.96 4.24 0.00 2.91 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 30 I 7.91 3.88 1.80 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.81 0.89 0.00 0.00 31 G 7.58 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 S 8.07 4.55 0.00 3.83 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 E 8.51 4.43 0.00 1.99 1.97 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 2.25 2.25 0.00 34 E 8.03 4.21 0.00 2.09 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.54 0.00 35 E 8.28 4.78 0.00 1.91 1.87 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 2.21 2.39 0.00 36 P 0.00 4.58 0.00 2.31 2.12 0.00 3.87 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.01 0.00 37 H 8.24 5.13 0.00 3.12 3.56 0.00 5.69 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 A 7.36 4.54 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.70 5.18 0.00 1.42 1.48 0.86 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 40 F 9.13 4.97 0.00 2.25 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 0.00 0.00 0.00 0.00 41 V 9.25 5.23 2.46 0.00 0.00 0.00 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 1.15 0.00 0.00 42 K 9.18 4.66 0.00 1.28 1.69 0.00 1.46 0.00 0.00 1.13 0.00 0.00 2.53 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.27 1.20 7.81 43 V 8.41 4.43 1.97 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 0.63 0.00 0.00 0.71 0.00 0.00 44 G 9.03 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 45 D 9.71 4.09 0.00 2.79 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.20 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.67 4.63 0.00 2.69 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.57 4.65 0.00 3.21 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 49 E 9.06 4.31 0.00 1.98 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.39 0.00 50 E 8.20 5.13 0.00 2.25 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 2.47 2.46 0.00 51 V 9.07 5.03 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 0.97 0.00 0.00 1.00 0.00 0.00 52 W 9.87 5.39 0.00 3.12 3.09 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 0.00 0.00 0.00 0.00 53 G 8.94 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 0.00 0.00 0.00 0.00 54 I 7.98 5.06 1.97 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.03 1.03 0.00 0.00 55 D 9.30 4.70 0.00 2.86 2.89 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 0.00 0.00 0.00 56 S 7.75 4.95 0.00 3.99 3.89 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 0.00 0.00 0.00 57 F 8.91 4.43 0.00 2.99 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 58 V 7.46 3.84 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 0.36 0.00 0.00 1.07 0.00 0.00 59 P 0.00 4.48 0.00 2.24 1.90 0.00 3.48 0.00 0.00 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.76 0.00 60 Y 8.08 4.29 0.00 2.29 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 N 8.67 4.27 0.00 2.77 2.90 0.00 0.00 6.88 8.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 F 7.16 4.72 0.00 3.10 3.22 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 0.00 63 L 7.88 4.40 0.00 1.75 1.74 1.11 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 64 E 8.80 4.84 0.00 2.06 1.98 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 2.34 2.36 0.00 65 A 9.31 4.90 1.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 Y 8.47 5.28 0.00 3.02 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 67 R 8.60 3.66 0.00 0.67 1.21 0.00 2.98 0.00 0.00 2.25 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.34 0.00 68 L 8.79 4.62 0.00 1.58 1.68 0.98 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 69 K 7.45 3.95 0.00 1.67 1.56 0.00 1.82 0.00 0.00 1.86 0.00 0.00 2.98 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.36 1.34 7.81 * Residues marked with a * may have inaccurate shift predictions.