NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 33 R 4.3637 8.2393 119.0755 56.0683 31.1642 173.4328 34 K 4.4813 8.5280 113.5410 55.4493 33.9397 175.2461 35 F 4.8338 9.6334 119.8073 55.3064 41.2107 175.3820 36 A 4.5578 8.0373 122.6483 49.9663 21.2550 176.7996 37 C 4.1765 7.9622 115.7234 57.6114 31.8348 174.9428 38 V 3.1169 8.2196 122.0549 66.2370 30.8213 178.1188 39 E 3.7971 7.8432 117.9878 59.6446 29.6052 178.4601 40 C 4.1982 7.8690 117.3599 62.2120 27.9209 176.1823 41 R 4.0329 8.2210 120.0706 59.0246 29.4388 178.7181 42 Q 4.2055 8.0971 118.9787 58.5000 29.1829 177.0582 43 Q 4.3338 8.1470 116.1904 54.1855 29.9605 175.5535 44 K 3.8408 7.2551 117.9120 57.8174 30.3992 174.1704 45 S 4.7282 7.8596 112.0225 55.5889 66.0309 173.6710 46 K 3.9019 8.5163 122.3844 56.9741 31.8967 175.5061 47 C 4.6146 8.4709 127.0317 57.9761 33.0959 172.6130 48 D 4.8677 8.3796 123.7822 52.9958 39.9236 177.3002 49 A 3.8546 8.4312 127.0395 57.1069 18.1143 181.5613 *50 H 4.5553 8.2182 108.9396 55.8564 27.7281 177.7648 51 E 4.6086 9.0831 118.8515 59.4108 32.9595 182.6437 52 R 4.1052 8.6007 114.5448 55.5477 29.3041 179.3393 53 A 3.7088 8.0813 121.7611 53.6717 18.1928 176.1671 54 P 4.3110 0.0000 0.0000 66.6049 31.6865 177.8628 55 E 4.0608 7.5822 114.0686 55.0398 30.0154 177.6340 56 P 4.2893 0.0000 0.0000 61.2417 32.5888 176.4275 57 C 4.3381 8.4071 115.8498 58.2738 31.5019 174.6496 58 T 3.8264 9.2518 120.4422 67.1012 67.9222 176.6645 59 K 3.8773 7.9431 117.7749 59.9873 32.4916 178.7998 60 C 4.1686 8.1022 115.8034 62.4727 27.8587 176.1302 61 A 4.0233 7.9686 125.0320 55.6035 17.8613 181.2476 62 K 4.3229 7.7969 117.1035 57.1097 31.5493 180.1665 63 K 4.5238 8.9284 117.9130 58.5628 35.3664 177.6425 64 N 4.0960 8.0664 111.3683 53.2883 33.8587 177.4018 65 V 4.5084 8.0367 116.1379 58.5654 36.3673 173.3880 66 P 4.1443 0.0000 0.0000 63.0820 31.0277 176.8941 67 C 4.2863 8.3692 124.9147 58.7174 30.0572 172.4454 68 I 4.2020 7.6319 125.8859 59.7380 38.2370 175.0994 69 L 4.7893 8.3870 124.7706 53.5687 44.3294 177.5661 70 K 4.5635 8.5597 124.9836 52.8862 33.5178 173.0704 71 R 4.4503 8.8891 125.7496 58.2186 30.0816 177.6662 72 D 4.6967 8.0043 114.4469 53.0159 40.2531 176.4606 73 F 4.3368 8.5668 123.7173 58.5933 39.8572 174.2542 74 R 4.1651 7.2884 125.4963 53.5639 32.8058 175.5047 75 R 3.7661 8.0824 122.4463 56.9806 30.5482 175.2367 76 T 4.6363 8.7586 119.5821 62.1436 70.4728 175.2274 77 Y 4.1005 8.5039 124.5090 55.9238 36.2992 175.7747 78 K 3.6051 7.9210 119.5541 59.5255 32.2255 178.1721 79 R 3.7828 7.8967 118.7929 59.6734 30.9212 178.1165 80 A 4.2500 8.0858 121.3537 54.6005 18.4556 179.2092 81 R 3.8442 8.1023 117.1515 59.7834 30.1816 178.3004 82 N 4.3191 8.5793 116.4623 56.4569 38.6895 177.1176 83 E 3.9676 8.2896 119.5464 59.4935 29.5504 179.2859 84 A 4.1396 8.2715 120.8213 55.1785 18.3999 179.7187 85 I 3.6726 7.9410 118.2068 64.6935 37.2199 178.0926 86 E 4.1313 8.2358 120.0325 59.3915 29.2972 178.7637 87 K 4.0747 8.2901 121.9793 60.0027 32.2858 179.6046 88 R 4.2568 8.5907 120.6629 61.2812 29.4427 180.0782 89 F 4.7090 8.9424 121.9886 61.9441 39.3969 178.0877 90 K 3.7109 8.8272 125.8799 60.6040 31.2630 181.5952 91 E 4.1896 8.6307 117.4347 60.2839 29.8034 181.7297 92 L 4.5020 7.8920 117.9727 57.6453 42.2934 178.9854 93 T 3.8648 7.5381 109.8140 64.8931 68.5917 176.6272 94 R 4.1063 7.4831 124.2748 61.4461 29.2900 183.8539 95 T 4.3277 7.5409 109.5161 62.1358 68.5627 175.2056 96 L 4.3484 7.7347 128.1095 55.0341 41.8909 179.4320 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 33 R 8.24 4.36 0.00 1.85 1.84 0.00 3.22 0.00 0.00 3.22 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.20 0.00 34 K 8.53 4.48 0.00 2.01 1.89 0.00 1.54 0.00 0.00 1.76 0.00 0.00 3.00 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.38 1.55 7.81 35 F 9.63 4.83 0.00 3.23 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 36 A 8.04 4.56 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 37 C 7.96 4.18 0.00 3.18 2.88 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 38 V 8.22 3.12 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 -0.69 0.00 0.00 0.65 0.00 0.00 39 E 7.84 3.80 0.00 2.01 1.84 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 2.32 2.42 0.00 40 C 7.87 4.20 0.00 3.06 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 41 R 8.22 4.03 0.00 2.40 2.22 0.00 3.48 0.00 0.00 3.25 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 2.03 0.00 42 Q 8.10 4.21 0.00 2.29 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.93 0.00 0.00 0.00 0.00 0.00 2.41 2.45 0.00 43 Q 8.15 4.33 0.00 2.16 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.38 0.00 0.00 0.00 0.00 0.00 2.30 2.40 0.00 44 K 7.26 3.84 0.00 1.86 1.81 0.00 1.61 0.00 0.00 1.75 0.00 0.00 3.08 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.38 1.30 7.81 45 S 7.86 4.73 0.00 3.95 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 46 K 8.52 3.90 0.00 1.73 1.78 0.00 1.75 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.41 1.43 7.81 47 C 8.47 4.61 0.00 2.90 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 48 D 8.38 4.87 0.00 2.80 2.79 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 49 A 8.43 3.85 1.19 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 0.00 0.00 0.00 0.00 0.00 0.00 *50 H 8.22 4.56 0.00 2.94 2.95 0.00 7.15 0.00 0.00 0.00 0.00 5.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.08 4.61 0.00 1.77 1.88 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 2.13 2.10 0.00 52 R 8.60 4.11 0.00 1.69 1.93 0.00 3.38 0.00 0.00 3.17 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.45 0.00 53 A 8.08 3.71 1.26 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 0.00 0.00 0.00 0.00 0.00 0.00 54 P 0.00 4.31 0.00 2.05 2.14 0.00 3.69 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.10 0.00 55 E 7.58 4.06 0.00 2.00 1.75 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 0.00 2.26 2.16 0.00 56 P 0.00 4.29 0.00 2.00 2.02 0.00 3.63 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 2.02 2.10 0.00 57 C 8.41 4.34 0.00 3.33 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 58 T 9.25 3.83 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 1.19 0.00 0.00 59 K 7.94 3.88 0.00 1.68 1.85 0.00 1.75 0.00 0.00 1.68 0.00 0.00 3.06 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.46 7.81 60 C 8.10 4.17 0.00 3.05 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 61 A 7.97 4.02 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 62 K 7.80 4.32 0.00 1.85 1.70 0.00 1.82 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.39 1.36 7.81 63 K 8.93 4.52 0.00 1.62 1.75 0.00 1.74 0.00 0.00 1.72 0.00 0.00 2.97 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.36 1.64 7.81 64 N 8.07 4.10 0.00 2.81 2.78 0.00 0.00 6.60 7.67 0.00 0.00 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 8.04 4.51 2.04 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 0.87 0.00 0.00 0.94 0.00 0.00 66 P 0.00 4.14 0.00 1.99 1.99 0.00 3.63 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.05 0.00 67 C 8.37 4.29 0.00 2.88 2.82 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 68 I 7.63 4.20 1.73 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.77 0.86 0.00 0.00 69 L 8.39 4.79 0.00 1.75 1.81 1.01 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.56 4.56 0.00 1.61 1.65 0.00 1.82 0.00 0.00 1.82 0.00 0.00 2.86 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.34 1.02 7.81 71 R 8.89 4.45 0.00 1.77 2.00 0.00 2.87 0.00 0.00 3.11 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 1.50 0.00 72 D 8.00 4.70 0.00 2.82 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 73 F 8.57 4.34 0.00 2.96 3.19 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 0.00 0.00 0.00 0.00 74 R 7.29 4.17 0.00 1.57 1.60 0.00 3.40 0.00 0.00 3.05 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.44 0.00 75 R 8.08 3.77 0.00 1.62 1.71 0.00 3.17 0.00 0.00 3.06 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.81 0.00 76 T 8.76 4.64 4.38 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 1.27 0.00 0.00 77 Y 8.50 4.10 0.00 3.07 2.98 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 78 K 7.92 3.61 0.00 1.75 1.73 0.00 1.72 0.00 0.00 1.76 0.00 0.00 2.89 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.51 1.47 7.81 79 R 7.90 3.78 0.00 1.91 1.97 0.00 3.21 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.77 0.00 80 A 8.09 4.25 1.45 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 0.00 0.00 0.00 0.00 0.00 0.00 81 R 8.10 3.84 0.00 2.01 2.19 0.00 3.14 0.00 0.00 3.19 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.71 0.00 82 N 8.58 4.32 0.00 2.88 2.86 0.00 0.00 7.10 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 E 8.29 3.97 0.00 2.25 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 2.35 2.58 0.00 84 A 8.27 4.14 1.42 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 0.00 0.00 85 I 7.94 3.67 2.05 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 1.43 0.64 0.87 0.00 0.00 86 E 8.24 4.13 0.00 2.07 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 87 K 8.29 4.07 0.00 1.93 1.94 0.00 1.72 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.47 7.81 88 R 8.59 4.26 0.00 1.90 1.86 0.00 3.31 0.00 0.00 3.15 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.53 0.00 89 F 8.94 4.71 0.00 3.09 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 90 K 8.83 3.71 0.00 1.79 1.83 0.00 1.87 0.00 0.00 1.68 0.00 0.00 2.89 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.38 1.35 7.81 91 E 8.63 4.19 0.00 2.01 1.90 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 2.26 2.22 0.00 92 L 7.89 4.50 0.00 1.60 1.64 0.92 0.43 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 93 T 7.54 3.86 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.56 0.00 0.00 94 R 7.48 4.11 0.00 1.83 1.97 0.00 3.26 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.50 0.00 95 T 7.54 4.33 4.21 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 0.00 0.00 1.23 0.00 0.00 96 L 7.73 4.35 0.00 1.65 1.40 0.92 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.