NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *-4 H 4.7674 8.3033 117.3742 54.8024 30.9493 175.5317 -3 T 3.7406 7.9141 115.1727 65.9831 68.4590 174.6796 -2 L 3.9257 8.1191 121.9387 58.2155 42.4535 178.3575 -1 K 3.9127 8.0710 118.8067 59.9668 32.2101 178.6672 0 T 3.8842 7.7623 115.2055 66.7965 68.2639 176.0905 1 A 4.0360 8.5269 123.1527 55.0188 18.3174 179.0011 2 N 4.1904 8.4768 113.8888 56.7362 39.0067 177.7327 3 S 4.2597 8.2369 114.8761 60.8527 63.2220 175.9316 4 Y 4.0875 7.9558 123.1288 61.0084 38.5456 177.6179 5 T 3.7795 8.1722 116.8989 67.0422 68.5433 175.7222 6 D 4.3186 8.3638 120.5149 57.5644 40.7988 178.9873 7 V 3.5389 7.5889 118.1421 66.5426 31.6206 178.2505 8 T 3.7026 7.9098 109.5986 64.5289 68.4666 176.4874 9 V 3.4471 8.0341 121.4287 65.9760 31.1278 177.6694 10 S 4.0622 8.1827 112.9776 61.8920 62.1156 176.0828 11 N 4.4310 7.9546 118.7579 55.8506 38.2925 177.5152 12 S 4.0453 7.8072 114.2110 61.6271 62.5285 176.1021 13 T 3.8528 7.9171 118.4393 66.8365 68.2204 176.6340 14 K 3.9820 7.7097 119.1300 59.2258 31.9427 179.4077 15 K 3.9231 7.9854 119.5642 59.1011 32.1610 178.4515 16 A 3.9826 8.2497 121.5914 55.6406 18.2596 179.8225 17 I 3.7053 7.7041 117.9097 64.3832 37.0994 178.7633 18 R 3.8913 7.9437 119.6038 59.3100 29.9250 178.4420 19 E 3.9323 8.5055 118.6871 59.5602 29.4819 179.2345 20 S 4.1840 8.0940 115.0402 61.9705 62.9965 176.4852 21 N 4.2941 8.2698 118.8672 56.6845 38.3463 177.2239 22 Q 3.9940 7.8782 120.3928 59.0910 29.1099 177.7705 23 Y 4.0413 8.3647 120.6439 61.4259 38.9221 177.8662 24 T 3.8326 8.3336 117.2590 66.9361 68.5741 175.8976 25 D 4.2302 8.1032 120.6700 57.4234 40.3915 178.3379 26 H 4.2098 7.8712 118.4758 58.8896 29.9070 177.5335 27 K 3.8676 7.6962 120.4868 58.9711 31.8546 178.8999 28 F 4.0729 8.7958 121.3815 61.8785 39.2802 176.9553 29 H 4.2478 8.4318 115.5923 58.8566 28.5310 177.9704 30 Q 3.9101 7.7319 119.4517 58.8966 28.5664 178.3397 31 L 3.8898 7.5965 119.7583 58.1525 41.6176 179.6450 32 E 3.7415 7.9824 118.2111 59.0417 29.1185 178.8888 33 N 4.2207 8.0707 117.2354 56.7652 38.9973 177.0406 34 R 3.9109 7.7585 119.0275 59.3636 30.1774 179.1314 35 L 3.9489 7.9395 118.7404 57.7956 41.7059 179.1350 36 D 4.3818 8.3801 119.2524 57.3928 40.7249 179.0602 37 K 3.9096 7.7777 118.8670 59.2954 32.1198 178.7672 38 L 3.8748 7.9973 120.5415 58.6111 41.9028 178.8833 39 E 3.9089 8.6343 119.2132 59.0274 29.4527 178.5549 40 K 3.8881 7.9392 119.3273 59.6698 32.2515 179.0234 41 R 3.9025 8.0377 118.3258 59.0017 29.9201 178.7088 42 L 3.9642 8.0861 120.2621 58.2388 41.6531 179.0913 43 L 3.9839 8.1148 118.9660 57.4596 41.3896 179.4958 44 K 3.9222 8.2955 119.7674 59.5046 32.2596 178.3699 45 L 3.8912 8.3781 120.9402 58.4190 41.3475 179.0653 46 L 3.9457 8.1318 118.3627 57.9298 41.6557 179.4783 47 A 4.0467 7.7282 120.0250 54.9103 18.3643 179.6479 48 S 4.0347 8.3906 112.3447 61.6453 62.1693 176.3817 49 S 4.1115 8.3778 115.7169 60.8980 61.9249 175.3280 50 A 4.2067 7.5695 120.6460 53.2682 18.7345 178.8691 51 A 4.0793 7.5445 118.8870 55.1076 18.5471 179.3637 52 L 4.2054 7.6373 116.0559 56.3424 41.6974 177.2319 53 N 4.4804 7.5042 117.0573 53.1881 38.9360 175.2296 54 S 4.1102 8.0700 117.3317 58.1695 64.6772 172.3327 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 *-4 H 8.30 4.77 0.00 2.85 3.15 0.00 7.15 0.00 0.00 0.00 0.00 6.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -3 T 7.91 3.74 4.24 0.00 0.00 0.00 0.00 0.00 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 -2 L 8.12 3.93 0.00 1.71 1.68 0.93 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 -1 K 8.07 3.91 0.00 1.87 1.96 0.00 1.78 0.00 0.00 1.82 0.00 0.00 2.96 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.52 1.55 7.81 0 T 7.76 3.88 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 1.19 0.00 0.00 1 A 8.53 4.04 1.31 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 0.00 0.00 0.00 0.00 0.00 0.00 2 N 8.48 4.19 0.00 2.78 2.94 0.00 0.00 6.94 7.19 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 3 S 8.24 4.26 0.00 4.09 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 0.00 4 Y 7.96 4.09 0.00 3.20 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 T 8.17 3.78 4.41 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 1.20 0.00 0.00 6 D 8.36 4.32 0.00 2.65 2.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 V 7.59 3.54 2.00 0.00 0.00 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 1.03 0.00 0.00 8 T 7.91 3.70 3.97 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 0.52 0.00 0.00 9 V 8.03 3.45 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 0.95 0.00 0.00 0.89 0.00 0.00 10 S 8.18 4.06 0.00 3.88 4.07 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 11 N 7.95 4.43 0.00 2.80 2.80 0.00 0.00 6.60 7.85 0.00 0.00 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 S 7.81 4.05 0.00 3.88 4.06 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 13 T 7.92 3.85 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 1.20 0.00 0.00 14 K 7.71 3.98 0.00 2.00 1.85 0.00 1.64 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.45 1.72 7.81 15 K 7.99 3.92 0.00 1.85 1.92 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.42 1.44 7.81 16 A 8.25 3.98 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 I 7.70 3.71 1.86 0.00 0.00 0.85 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 0.80 0.90 0.00 0.00 18 R 7.94 3.89 0.00 1.95 1.98 0.00 3.10 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.67 0.00 19 E 8.51 3.93 0.00 2.03 1.99 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 2.33 2.56 0.00 20 S 8.09 4.18 0.00 4.09 3.95 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 21 N 8.27 4.29 0.00 3.05 2.87 0.00 0.00 6.73 7.31 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 22 Q 7.88 3.99 0.00 2.25 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.83 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 23 Y 8.36 4.04 0.00 3.13 3.13 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 0.00 0.00 0.00 24 T 8.33 3.83 4.47 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 1.19 0.00 0.00 25 D 8.10 4.23 0.00 2.83 2.57 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.87 4.21 0.00 3.20 3.42 0.00 5.78 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 K 7.70 3.87 0.00 1.79 1.66 0.00 1.46 0.00 0.00 0.74 0.00 0.00 2.79 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.87 1.12 7.81 28 F 8.80 4.07 0.00 3.08 3.16 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 0.00 29 H 8.43 4.25 0.00 3.40 3.31 0.00 5.69 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 Q 7.73 3.91 0.00 2.16 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.75 0.00 0.00 0.00 0.00 0.00 2.34 2.47 0.00 31 L 7.60 3.89 0.00 1.67 1.60 0.88 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 32 E 7.98 3.74 0.00 1.87 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.62 0.00 33 N 8.07 4.22 0.00 2.98 2.94 0.00 0.00 7.15 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 R 7.76 3.91 0.00 2.05 1.92 0.00 3.15 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.64 0.00 35 L 7.94 3.95 0.00 1.72 1.65 0.81 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 36 D 8.38 4.38 0.00 2.86 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 37 K 7.78 3.91 0.00 1.92 1.83 0.00 1.68 0.00 0.00 1.56 0.00 0.00 2.93 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.44 1.55 7.81 38 L 8.00 3.87 0.00 1.88 1.88 0.90 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 39 E 8.63 3.91 0.00 2.10 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 2.29 2.30 0.00 40 K 7.94 3.89 0.00 1.88 1.95 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.43 1.48 7.81 41 R 8.04 3.90 0.00 2.04 1.95 0.00 3.17 0.00 0.00 3.08 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.62 0.00 42 L 8.09 3.96 0.00 1.75 1.82 0.91 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 43 L 8.11 3.98 0.00 1.92 1.70 0.91 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.30 3.92 0.00 1.81 1.92 0.00 1.66 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.44 7.81 45 L 8.38 3.89 0.00 1.73 1.87 0.92 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 46 L 8.13 3.95 0.00 1.99 1.70 0.92 0.69 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 47 A 7.73 4.05 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 48 S 8.39 4.03 0.00 3.95 4.07 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 49 S 8.38 4.11 0.00 4.01 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 50 A 7.57 4.21 1.30 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 0.00 0.00 0.00 51 A 7.54 4.08 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 52 L 7.64 4.21 0.00 1.84 1.76 0.92 0.92 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 53 N 7.50 4.48 0.00 2.79 2.77 0.00 0.00 7.19 7.45 0.00 0.00 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 S 8.07 4.11 0.00 4.04 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 0.00 * Residues marked with a * may have inaccurate shift predictions.