NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 19 D 4.5606 8.2227 120.3160 53.4805 41.3292 176.7101 20 R 3.7233 7.5275 120.1497 58.7986 29.8489 176.6981 21 K 4.4961 8.5646 119.9931 57.8305 32.6669 178.7155 22 L 4.0346 7.6833 119.1059 57.3449 41.5160 178.7957 23 A 4.0052 7.9691 120.8824 55.6140 18.0794 179.5667 24 D 4.4007 8.0979 116.3816 57.0250 40.6812 178.8558 25 A 3.9858 7.5169 120.5649 55.4909 18.6037 178.5437 26 H 4.1825 8.4600 115.6795 59.7034 30.1003 176.4765 27 D 4.4364 8.5560 120.0285 57.1125 40.9272 178.7215 28 Q 4.5994 7.8641 118.8778 56.0545 28.8755 177.8357 *30 L 4.1999 7.8801 119.6099 54.3490 43.9350 179.0784 31 E 3.9243 8.2038 118.0048 59.1639 29.2346 179.3233 32 L 3.9557 8.2367 120.4034 58.1519 42.1774 178.6360 33 A 3.9375 7.9845 120.2502 55.3244 18.2796 179.1247 34 E 3.8537 8.3592 117.6447 59.3508 29.7479 178.9673 35 L 3.9662 7.7497 118.6714 57.5523 41.6522 179.2562 36 L 3.8430 7.9987 120.1694 58.4782 42.1977 178.7687 37 T 3.8426 8.0674 116.0681 66.8832 68.4715 175.6094 38 D 4.3032 7.9238 119.1481 57.6932 41.2137 178.7933 39 V 3.6453 7.7490 112.6741 64.3033 31.4712 178.4400 40 L 3.9636 8.4041 119.3314 57.9232 41.3371 179.4627 41 I 3.6936 7.8296 112.0419 64.1276 37.4061 177.6137 42 K 4.2453 8.0173 117.5583 57.2881 32.2380 177.0638 43 N 4.7965 7.8420 114.1715 52.4508 40.9431 174.4765 44 V 4.1813 7.7405 118.5601 59.9892 31.4867 172.8413 45 P 4.5371 0.0000 0.0000 63.4874 31.6855 178.0312 46 G 3.9528 8.8517 108.9093 45.6904 0.0000 173.7992 47 L 4.0023 7.6662 122.1142 55.3481 42.7353 177.2556 48 S 4.5730 8.4550 120.2320 57.3131 65.7514 174.7243 49 E 3.8599 8.6676 124.0295 59.5362 29.3355 178.9152 50 K 3.7960 8.0589 118.8137 60.1701 32.1245 178.1027 51 H 4.2634 8.1502 115.9242 58.6832 28.5784 177.7005 52 A 4.0033 8.5116 123.2066 55.2216 18.2660 179.5803 53 E 4.3368 8.7050 117.8116 59.0369 29.5765 178.6987 54 D 4.3815 8.5445 120.1528 57.3858 40.7696 178.8499 55 A 4.0748 8.0190 119.5654 55.3280 18.4244 179.5883 56 S 4.1623 8.0231 112.7517 61.7102 63.1328 176.6193 57 I 3.8723 7.9398 122.5893 64.4484 37.0046 177.9624 58 Y 4.1765 8.0724 116.5981 59.0689 38.3748 177.3401 *60 A 4.2402 7.8459 122.1043 51.9277 20.4067 179.0344 61 K 4.1175 8.0949 114.1588 58.6620 32.4018 177.1296 62 N 5.1180 7.3304 116.4958 52.3573 39.6176 177.0225 63 R 4.0437 8.1590 117.4458 59.2815 29.4934 177.3566 64 A 4.0362 8.0137 121.1531 54.8711 18.4563 179.5337 65 V 3.5364 7.7807 116.1888 66.2864 31.6540 178.0381 66 F 4.0165 8.4311 117.2544 60.5589 38.8884 177.2960 67 A 4.1462 8.8562 120.5275 55.4939 17.9652 179.6091 68 A 4.0130 7.8894 118.9398 54.9200 18.2629 179.6238 69 A 4.6283 7.6606 119.8657 55.1104 18.5388 179.7206 70 F 4.2795 8.3049 114.9322 60.0647 39.0460 177.7671 71 K 4.2693 7.8104 118.7929 59.5120 32.1469 176.1182 72 N 5.0110 8.2967 114.8641 53.7366 45.7649 173.2657 73 N 3.9471 7.6093 120.3910 52.1385 39.2916 174.9350 74 A 4.2237 7.9900 124.3946 55.0365 18.9852 178.7048 75 T 4.0413 7.7901 106.1923 63.0656 69.2014 176.0841 76 A 4.0847 8.0707 124.1574 55.6389 18.0954 179.3016 77 L 3.8473 7.6525 116.7034 57.8104 41.3286 179.6238 78 S 4.1765 7.8882 114.4759 61.3845 62.7930 175.8063 79 E 4.2408 8.1768 119.5018 56.3065 29.4795 176.8381 80 L 4.2372 7.1085 120.4087 54.1871 42.2283 177.3158 81 S 4.3454 8.4427 119.8635 58.2070 63.6558 174.1406 82 E 4.7723 8.8136 121.1690 56.4002 29.6895 177.1039 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 19 D 8.22 4.56 0.00 2.92 2.99 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 0.00 0.00 0.00 20 R 7.53 3.72 0.00 1.94 1.92 0.00 3.14 0.00 0.00 3.17 7.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.78 0.00 21 K 8.56 4.50 0.00 1.81 1.84 0.00 2.01 0.00 0.00 2.06 0.00 0.00 2.95 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.53 1.33 7.81 22 L 7.68 4.03 0.00 2.01 1.71 0.90 0.67 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 23 A 7.97 4.01 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 24 D 8.10 4.40 0.00 2.70 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 A 7.52 3.99 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 26 H 8.46 4.18 0.00 3.14 3.55 0.00 5.78 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 D 8.56 4.44 0.00 2.97 2.76 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 28 Q 7.86 4.60 0.00 2.48 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.17 0.00 0.00 0.00 0.00 0.00 2.34 2.29 0.00 *30 L 7.88 4.20 0.00 1.70 1.68 0.78 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 31 E 8.20 3.92 0.00 2.12 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 2.31 2.51 0.00 32 L 8.24 3.96 0.00 1.74 1.65 0.86 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 33 A 7.98 3.94 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 34 E 8.36 3.85 0.00 2.12 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 2.29 2.33 0.00 35 L 7.75 3.97 0.00 1.73 1.67 0.92 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 36 L 8.00 3.84 0.00 2.04 1.74 0.84 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 37 T 8.07 3.84 4.40 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 1.21 0.00 0.00 38 D 7.92 4.30 0.00 2.81 2.85 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 0.00 0.00 0.00 0.00 39 V 7.75 3.65 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 0.97 0.00 0.00 0.95 0.00 0.00 40 L 8.40 3.96 0.00 1.95 1.73 0.93 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 41 I 7.83 3.69 1.88 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 0.52 0.98 0.00 0.00 42 K 8.02 4.25 0.00 1.82 1.90 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.45 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.46 1.75 7.81 43 N 7.84 4.80 0.00 2.78 2.82 0.00 0.00 6.73 8.92 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 44 V 7.74 4.18 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 1.00 0.00 0.00 0.95 0.00 0.00 45 P 0.00 4.54 0.00 2.08 1.97 0.00 3.85 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 46 G 8.85 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 0.00 0.00 0.00 47 L 7.67 4.00 0.00 1.65 1.73 0.95 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 48 S 8.46 4.57 0.00 4.09 4.01 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 0.00 0.00 0.00 49 E 8.67 3.86 0.00 2.05 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 2.55 2.38 0.00 50 K 8.06 3.80 0.00 1.77 1.69 0.00 1.70 0.00 0.00 1.84 0.00 0.00 3.09 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.48 1.45 7.81 51 H 8.15 4.26 0.00 3.38 3.32 0.00 5.69 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 A 8.51 4.00 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 53 E 8.70 4.34 0.00 2.16 2.37 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 2.30 2.21 0.00 54 D 8.54 4.38 0.00 2.95 2.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 A 8.02 4.07 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 56 S 8.02 4.16 0.00 3.99 4.01 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 0.00 0.00 0.00 57 I 7.94 3.87 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 1.62 0.94 0.93 0.00 0.00 58 Y 8.07 4.18 0.00 3.14 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 *60 A 7.85 4.24 1.25 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 0.00 0.00 0.00 0.00 0.00 61 K 8.09 4.12 0.00 1.76 1.83 0.00 1.66 0.00 0.00 1.86 0.00 0.00 2.99 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.39 7.81 62 N 7.33 5.12 0.00 2.84 2.89 0.00 0.00 6.57 7.54 0.00 0.00 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 R 8.16 4.04 0.00 2.05 2.27 0.00 2.94 0.00 0.00 3.33 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.71 0.00 64 A 8.01 4.04 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 65 V 7.78 3.54 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.92 0.00 0.00 66 F 8.43 4.02 0.00 3.28 3.39 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 67 A 8.86 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 68 A 7.89 4.01 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 69 A 7.66 4.63 1.05 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 0.00 0.00 70 F 8.30 4.28 0.00 3.23 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 71 K 7.81 4.27 0.00 2.06 1.87 0.00 1.85 0.00 0.00 1.78 0.00 0.00 3.09 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.48 1.48 7.81 72 N 8.30 5.01 0.00 2.78 2.79 0.00 0.00 6.98 8.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 N 7.61 3.95 0.00 2.81 2.91 0.00 0.00 6.86 7.90 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 74 A 7.99 4.22 1.24 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 0.00 0.00 75 T 7.79 4.04 4.20 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 1.17 0.00 0.00 76 A 8.07 4.08 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 77 L 7.65 3.85 0.00 1.64 1.56 0.73 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 78 S 7.89 4.18 0.00 3.87 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 79 E 8.18 4.24 0.00 2.01 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 2.32 2.31 0.00 80 L 7.11 4.24 0.00 1.75 1.74 0.85 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 81 S 8.44 4.35 0.00 3.90 3.82 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 0.00 0.00 0.00 82 E 8.81 4.77 0.00 2.08 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 2.11 2.05 0.00 * Residues marked with a * may have inaccurate shift predictions.