NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 I 4.1502 7.9829 118.5496 60.0670 38.2749 178.0763 *4 V 3.5198 7.8579 121.9281 65.1656 31.4367 178.1879 5 Q 4.2404 8.3959 121.6824 59.6531 29.2967 178.6158 6 Q 4.0420 7.9302 121.1954 60.4181 28.2586 180.7316 7 Q 4.2544 8.3507 120.2486 58.6304 28.6677 178.6197 8 N 4.3533 8.0656 117.7657 56.2843 38.4962 177.1578 9 N 4.3106 8.1757 117.7765 56.4140 38.7178 177.3058 10 L 3.9557 7.9645 120.3047 57.7702 41.5952 179.4830 11 L 3.9432 8.0210 120.0135 58.3499 42.0775 179.2620 12 R 4.1749 8.3079 119.0953 58.5803 29.9449 178.9218 13 A 3.9956 8.3086 120.8943 55.3164 18.3922 179.8100 14 I 3.7100 7.8579 118.3067 64.5061 36.7560 178.6001 15 E 3.9682 8.5811 119.6395 59.2893 29.2926 179.2684 16 A 4.1016 8.2576 120.9826 55.2758 18.4315 179.7657 17 Q 4.0071 8.3084 116.6365 58.9643 28.6659 178.6606 18 Q 4.0541 8.1482 120.8899 59.3326 29.0958 177.9809 19 H 4.1640 7.9433 117.3894 58.7113 28.7298 177.7336 20 L 4.0070 7.8637 120.7426 57.7629 41.4971 179.3961 21 L 4.0061 8.3267 119.2803 58.2304 41.6569 179.8352 22 Q 4.1359 8.3707 117.6693 58.6927 28.5578 178.8070 23 L 4.1505 7.9019 120.6201 57.9048 41.5808 179.5040 24 T 4.0396 8.1223 109.9525 64.6104 68.7484 176.9974 25 V 3.7422 8.0133 121.1963 65.6206 31.6767 177.7768 26 W 4.1194 8.4882 127.9250 60.4076 30.4545 177.8090 27 A 3.8461 8.3922 120.7175 55.2056 17.7947 179.5333 28 I 3.4664 8.0124 118.6035 64.5261 37.1786 178.8006 29 K 4.2911 7.9291 120.4368 58.9412 31.6069 179.4035 30 Q 3.6804 7.2208 117.0966 58.8024 28.7703 178.5511 31 L 4.0188 7.8627 120.1008 57.7495 41.6917 179.6319 32 Q 3.7935 8.0845 117.9559 58.9772 28.7388 178.6620 33 A 4.3978 8.4061 125.5475 54.7365 17.9805 180.5894 34 R 3.9784 7.3528 118.7505 61.6274 29.6195 184.1427 35 S 4.5584 7.9407 113.7803 60.7518 63.4022 175.5028 36 G 3.8421 7.4420 108.9928 45.2310 0.0000 172.1373 37 G 3.7192 8.2620 112.4144 46.0986 0.0000 172.9935 38 R 4.9102 8.4916 119.0731 55.7986 30.6885 178.9464 39 G 3.6509 8.3093 110.7979 48.7040 0.0000 176.3354 40 G 3.3456 7.8131 106.5920 46.7287 0.0000 174.4017 41 W 4.9589 8.0716 120.0339 56.7066 29.3467 177.2202 42 M 4.0849 7.7824 121.4474 59.0629 31.5831 178.0615 43 E 4.0120 8.2446 118.7393 58.8838 29.9182 178.2117 44 W 4.2603 8.4659 128.0205 60.8035 30.7900 177.4709 45 D 4.2756 9.1789 119.1189 57.3113 40.1832 178.8066 46 R 3.8440 8.0577 119.2045 59.4346 30.0102 178.5033 47 E 3.8497 8.2998 118.4291 59.3036 29.4565 179.3153 48 I 3.5041 7.4526 119.7695 64.4622 37.1180 178.1768 49 N 4.2630 8.1760 117.3504 56.4603 38.3712 177.3051 50 N 4.2306 8.2221 117.8749 56.5325 38.5994 177.2134 51 Y 4.1238 8.1095 118.3566 61.1822 37.8864 178.4776 52 T 3.8896 8.1042 116.9638 66.4917 68.3749 177.0342 53 S 4.0364 7.9075 117.2554 61.4054 62.7740 176.5015 54 L 3.9688 7.7847 121.6330 58.0451 41.3699 179.7649 55 I 3.7364 7.7909 119.5555 64.6875 36.9547 178.2265 56 H 4.2659 8.3971 117.1213 58.9124 28.4211 178.0385 57 S 4.1199 8.3755 117.1369 61.6977 62.6359 176.7731 58 L 3.9974 8.1948 121.8454 57.8396 41.1919 179.7392 59 I 3.6990 8.2181 120.2126 64.3195 36.8282 178.1051 60 E 3.9230 8.1691 119.2301 59.2356 29.5352 178.1731 61 E 4.0758 8.2919 118.7425 59.4270 29.8088 178.7699 62 S 4.2540 8.2525 114.4118 60.9947 62.8966 174.8865 63 Q 4.3154 7.6925 124.7492 56.0047 28.7885 175.3962 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 7.98 4.15 1.87 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 1.27 0.64 0.91 0.00 0.00 *4 V 7.86 3.52 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.00 0.00 0.93 0.00 0.00 5 Q 8.40 4.24 0.00 2.15 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.89 6.88 0.00 0.00 0.00 0.00 0.00 2.43 2.49 0.00 6 Q 7.93 4.04 0.00 2.10 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.68 0.00 0.00 0.00 0.00 0.00 2.36 2.02 0.00 7 Q 8.35 4.25 0.00 2.24 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.78 0.00 0.00 0.00 0.00 0.00 2.38 2.57 0.00 8 N 8.07 4.35 0.00 3.03 2.86 0.00 0.00 6.94 6.98 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 9 N 8.18 4.31 0.00 2.91 2.86 0.00 0.00 7.05 6.53 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 10 L 7.96 3.96 0.00 1.86 1.73 0.92 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 11 L 8.02 3.94 0.00 1.86 1.86 0.92 0.77 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 12 R 8.31 4.17 0.00 2.05 1.97 0.00 3.19 0.00 0.00 3.27 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.75 0.00 13 A 8.31 4.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.86 3.71 2.04 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 1.52 0.68 0.91 0.00 0.00 15 E 8.58 3.97 0.00 2.14 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.60 0.00 16 A 8.26 4.10 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 Q 8.31 4.01 0.00 2.25 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.75 0.00 0.00 0.00 0.00 0.00 2.38 2.66 0.00 18 Q 8.15 4.05 0.00 2.25 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.41 0.00 19 H 7.94 4.16 0.00 3.40 3.31 0.00 5.68 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 L 7.86 4.01 0.00 1.95 1.74 0.93 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 21 L 8.33 4.01 0.00 1.92 1.73 0.91 0.85 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 22 Q 8.37 4.14 0.00 2.22 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.82 0.00 0.00 0.00 0.00 0.00 2.57 2.57 0.00 23 L 7.90 4.15 0.00 1.97 1.77 0.91 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 24 T 8.12 4.04 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 1.31 0.00 0.00 25 V 8.01 3.74 2.34 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 1.05 0.00 0.00 1.02 0.00 0.00 26 W 8.49 4.12 0.00 3.58 3.42 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 0.00 27 A 8.39 3.85 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.01 3.47 2.10 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.88 0.39 0.00 0.00 29 K 7.93 4.29 0.00 1.77 1.73 0.00 1.75 0.00 0.00 1.80 0.00 0.00 3.38 0.00 0.00 3.14 0.00 0.00 0.00 0.00 1.57 1.68 7.81 30 Q 7.22 3.68 0.00 1.83 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.95 0.00 0.00 0.00 0.00 0.00 1.33 1.16 0.00 31 L 7.86 4.02 0.00 1.68 1.58 0.84 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 32 Q 8.08 3.79 0.00 1.93 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.73 0.00 0.00 0.00 0.00 0.00 1.50 2.08 0.00 33 A 8.41 4.40 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 34 R 7.35 3.98 0.00 1.90 1.86 0.00 3.28 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.51 0.00 35 S 7.94 4.56 0.00 4.08 4.05 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 0.00 0.00 0.00 36 G 7.44 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 37 G 8.26 3.72 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 0.00 0.00 0.00 38 R 8.49 4.91 0.00 2.03 2.26 0.00 3.25 0.00 0.00 3.37 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.68 0.00 39 G 8.31 3.65 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 0.00 0.00 0.00 0.00 0.00 0.00 40 G 7.81 3.35 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 41 W 8.07 4.96 0.00 3.61 3.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 M 7.78 4.08 0.00 2.14 2.24 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.66 2.64 0.00 43 E 8.24 4.01 0.00 2.18 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 2.44 2.68 0.00 44 W 8.47 4.26 0.00 3.76 3.72 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 45 D 9.18 4.28 0.00 3.06 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 46 R 8.06 3.84 0.00 2.05 2.08 0.00 3.08 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 47 E 8.30 3.85 0.00 2.10 2.08 0.00 0.00 0.00 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 2.68 0.00 48 I 7.45 3.50 1.57 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.36 0.67 0.00 0.00 49 N 8.18 4.26 0.00 2.89 2.82 0.00 0.00 7.11 7.72 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 50 N 8.22 4.23 0.00 2.64 2.55 0.00 0.00 7.06 7.14 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 51 Y 8.11 4.12 0.00 3.04 2.90 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.10 3.89 4.33 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 0.99 0.00 0.00 53 S 7.91 4.04 0.00 3.98 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 54 L 7.78 3.97 0.00 1.95 1.76 0.88 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 55 I 7.79 3.74 2.01 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.88 0.93 0.00 0.00 56 H 8.40 4.27 0.00 3.32 3.32 0.00 5.64 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.38 4.12 0.00 4.06 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 58 L 8.19 4.00 0.00 1.84 1.73 0.98 1.15 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 59 I 8.22 3.70 2.01 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 1.41 1.51 0.93 0.00 0.00 60 E 8.17 3.92 0.00 1.97 2.22 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 2.32 2.36 0.00 61 E 8.29 4.08 0.00 1.99 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 62 S 8.25 4.25 0.00 4.01 3.92 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 0.00 0.00 0.00 63 Q 7.69 4.32 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 6.55 0.00 0.00 0.00 0.00 0.00 2.35 2.65 0.00 * Residues marked with a * may have inaccurate shift predictions.