NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *55 H 4.6118 8.4449 117.3744 54.5098 30.3115 173.7218 *57 V 4.1652 7.6206 110.3932 61.4352 33.3131 175.0569 58 L 4.7267 7.6356 120.8851 52.5545 45.0642 176.0014 59 T 4.5224 8.1648 115.8001 60.5290 71.9429 176.1633 60 K 4.1076 8.4645 121.6812 58.7981 32.1034 179.9255 61 K 3.9343 7.9288 119.2929 59.9812 32.7146 178.8832 62 K 3.9241 7.8411 120.2157 58.8755 32.0117 178.5981 63 L 3.8838 7.8517 120.2197 58.7675 41.8795 179.2953 64 Q 4.0664 8.2425 117.6418 58.9673 28.5626 178.6151 65 D 4.3102 8.5186 120.4631 57.0524 40.6338 178.3678 66 L 3.8729 8.1743 120.0663 58.2799 42.4223 178.7292 67 V 3.7193 8.1140 118.4348 66.2838 30.8616 178.1879 68 R 3.9744 8.2390 118.0020 58.9899 29.7342 178.1952 69 E 4.2403 8.0574 114.3685 57.5990 29.6470 177.8403 70 V 4.4128 6.9867 117.9714 63.6488 33.3353 174.7687 71 D 4.3671 8.0323 118.0872 52.6953 42.3812 173.4387 72 P 4.2788 0.0000 0.0000 65.8455 31.2755 177.9945 73 N 4.4153 8.2048 115.0073 55.3938 38.7191 175.4707 74 E 3.9831 7.8867 119.4895 56.0410 30.0822 175.7731 75 Q 4.3677 8.3358 126.0689 54.1557 31.3911 174.4806 76 L 4.2518 8.3582 125.3920 54.1674 42.7941 176.4372 77 D 4.4696 8.4457 120.8587 53.7752 42.2267 176.5686 78 E 3.9016 9.0758 126.4747 59.9888 29.1988 179.0933 79 D 4.3625 9.0712 118.2260 57.4826 40.9621 178.7285 80 V 3.7446 7.7330 117.6600 65.7260 31.7070 177.6187 81 E 4.1534 8.1221 117.9976 59.3302 29.3029 179.4775 82 E 3.9701 8.0071 116.2353 57.2739 29.7720 178.2323 *84 L 4.2951 7.9017 119.3121 54.3139 43.8930 179.2131 85 L 3.9877 8.1623 118.9566 57.7082 41.3637 179.3276 86 Q 4.0034 8.5396 120.1104 59.1513 28.9450 178.1969 87 I 3.7406 7.7090 120.2640 64.2844 37.0809 178.0304 88 A 4.0328 8.2326 121.7478 55.2419 18.1909 179.4607 89 D 4.3234 7.9137 117.0720 57.6323 40.8238 178.7490 90 D 4.4181 8.3848 119.5199 57.1981 40.8420 178.5630 91 F 4.1870 8.7028 121.5111 61.5346 39.3915 177.1204 92 I 3.6190 8.1572 119.6780 64.3139 36.8705 178.1198 93 E 3.8907 8.2400 120.2493 59.2964 29.4665 179.0847 94 S 4.1157 8.3292 114.6727 61.3133 63.2043 176.5772 95 V 3.3854 8.0088 122.3025 65.6572 31.2781 178.1937 96 V 3.5576 7.7828 118.0989 66.1515 31.1766 178.0858 97 T 3.7702 7.8605 115.2503 66.5965 68.3404 176.5227 98 A 3.8739 8.1166 122.6111 55.0490 18.3467 179.3676 99 A 3.9086 8.3604 119.6323 55.6940 18.3781 179.6920 100 C 4.1903 8.0558 115.0544 62.9724 28.0540 176.3324 101 Q 4.0128 7.7645 119.8295 58.7586 28.2536 178.8584 102 L 3.9225 7.8362 119.7350 57.8654 41.7965 179.0864 103 A 4.2610 8.2726 122.3603 54.6505 18.1718 179.9784 104 R 3.9805 8.1498 116.2201 59.8373 30.0070 178.5729 105 H 4.1775 8.1590 116.9837 58.8582 29.6959 175.8398 106 R 4.4983 7.9437 116.2353 55.7670 30.6300 176.1035 107 K 3.7950 8.0655 116.2971 58.3820 30.3664 174.8421 108 S 4.7293 7.9023 111.1194 56.8311 64.5016 173.0617 109 S 4.6503 8.4589 114.7005 57.8201 63.8541 173.4874 110 T 4.5880 7.7295 116.2003 61.8685 70.4066 173.3902 111 L 4.5119 8.2950 127.0542 54.1042 43.2329 175.6164 112 E 4.7799 9.8247 125.3575 53.5809 33.6867 176.7254 113 V 3.5439 8.6148 120.7689 66.4147 31.3579 178.2302 114 K 3.8640 8.2028 117.6586 60.4101 31.7903 178.4154 115 D 4.2719 8.2799 119.9969 57.1014 40.7383 178.9299 116 V 3.5598 7.6606 118.1197 66.0952 31.5735 177.6092 117 Q 3.8492 8.6048 119.6369 58.8803 28.7347 178.0893 118 L 3.7995 7.9039 121.4243 58.3620 42.1215 178.4210 119 H 4.1251 7.9811 117.6747 59.1922 29.7845 177.0408 120 L 4.0429 8.1061 120.9980 58.0491 41.5004 179.5143 121 E 3.1455 7.9661 118.3674 58.9947 28.9639 179.7350 122 R 3.8591 7.9648 117.4624 59.1071 30.3648 178.3656 123 Q 4.1807 8.5443 115.9998 56.2650 29.4309 176.5859 124 W 4.2533 7.9726 117.0996 55.1591 30.9725 172.6604 125 N 4.7534 7.8038 120.2425 52.4694 36.7961 173.2990 *127 W 4.4951 8.1418 124.3336 56.1958 29.3504 175.9106 128 I 4.1602 7.9974 114.9689 60.6877 37.1462 176.1942 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 *55 H 8.44 4.61 0.00 2.95 3.04 0.00 7.20 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 *57 V 7.62 4.17 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 0.87 0.00 0.00 0.94 0.00 0.00 58 L 7.64 4.73 0.00 1.51 1.47 0.91 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 59 T 8.16 4.52 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 1.21 0.00 0.00 60 K 8.46 4.11 0.00 1.82 1.90 0.00 1.66 0.00 0.00 2.07 0.00 0.00 3.04 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.52 1.49 7.81 61 K 7.93 3.93 0.00 1.97 2.06 0.00 1.52 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.52 7.81 62 K 7.84 3.92 0.00 2.03 1.90 0.00 1.57 0.00 0.00 1.57 0.00 0.00 2.97 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.45 1.49 7.81 63 L 7.85 3.88 0.00 1.75 1.85 0.90 0.90 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 64 Q 8.24 4.07 0.00 2.41 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.59 0.00 0.00 0.00 0.00 0.00 2.37 2.45 0.00 65 D 8.52 4.31 0.00 2.82 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 66 L 8.17 3.87 0.00 1.56 1.93 0.89 0.94 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 67 V 8.11 3.72 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 0.97 0.00 0.00 0.95 0.00 0.00 68 R 8.24 3.97 0.00 2.16 1.96 0.00 3.22 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 69 E 8.06 4.24 0.00 2.11 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 0.00 2.29 2.57 0.00 70 V 6.99 4.41 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 0.84 0.00 0.00 0.99 0.00 0.00 71 D 8.03 4.37 0.00 2.72 2.49 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 72 P 0.00 4.28 0.00 2.21 2.18 0.00 3.82 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.00 0.00 73 N 8.20 4.42 0.00 2.73 2.92 0.00 0.00 6.83 7.66 0.00 0.00 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 E 7.89 3.98 0.00 2.02 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 0.00 2.32 2.24 0.00 75 Q 8.34 4.37 0.00 1.96 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.80 0.00 0.00 0.00 0.00 0.00 2.22 2.41 0.00 76 L 8.36 4.25 0.00 1.65 1.58 0.95 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 77 D 8.45 4.47 0.00 2.67 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 78 E 9.08 3.90 0.00 2.06 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 2.39 2.44 0.00 79 D 9.07 4.36 0.00 2.74 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 80 V 7.73 3.74 2.20 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 0.83 0.00 0.00 0.93 0.00 0.00 81 E 8.12 4.15 0.00 2.26 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 2.39 2.54 0.00 82 E 8.01 3.97 0.00 2.32 1.92 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 2.31 2.41 0.00 *84 L 7.90 4.30 0.00 1.92 1.71 0.90 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 85 L 8.16 3.99 0.00 1.86 1.72 0.95 0.59 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 86 Q 8.54 4.00 0.00 2.10 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.80 0.00 0.00 0.00 0.00 0.00 2.38 2.42 0.00 87 I 7.71 3.74 2.01 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 1.59 0.78 0.91 0.00 0.00 88 A 8.23 4.03 1.35 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 89 D 7.91 4.32 0.00 2.91 2.75 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 0.00 0.00 0.00 90 D 8.38 4.42 0.00 2.95 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 F 8.70 4.19 0.00 3.06 3.15 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 0.00 0.00 0.00 92 I 8.16 3.62 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.66 0.90 0.00 0.00 93 E 8.24 3.89 0.00 2.17 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 0.00 2.32 2.36 0.00 94 S 8.33 4.12 0.00 4.16 4.18 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 0.00 0.00 0.00 0.00 95 V 8.01 3.39 1.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.62 0.00 0.00 -0.20 0.00 0.00 96 V 7.78 3.56 2.10 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 0.94 0.00 0.00 0.93 0.00 0.00 97 T 7.86 3.77 4.37 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 1.18 0.00 0.00 98 A 8.12 3.87 1.04 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 99 A 8.36 3.91 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 C 8.06 4.19 0.00 3.19 2.97 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 0.00 101 Q 7.76 4.01 0.00 2.24 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.82 0.00 0.00 0.00 0.00 0.00 2.37 2.44 0.00 102 L 7.84 3.92 0.00 1.99 1.69 0.94 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 103 A 8.27 4.26 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 0.00 0.00 104 R 8.15 3.98 0.00 2.15 1.99 0.00 3.30 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.77 0.00 105 H 8.16 4.18 0.00 3.28 3.51 0.00 5.74 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 0.00 106 R 7.94 4.50 0.00 2.03 2.02 0.00 3.27 0.00 0.00 3.52 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.79 0.00 107 K 8.07 3.79 0.00 1.84 1.89 0.00 1.66 0.00 0.00 1.62 0.00 0.00 2.94 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.37 1.34 7.81 108 S 7.90 4.73 0.00 3.82 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 S 8.46 4.65 0.00 3.82 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 T 7.73 4.59 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 1.21 0.00 0.00 111 L 8.29 4.51 0.00 1.58 1.55 0.90 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 112 E 9.82 4.78 0.00 2.02 1.76 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 2.20 2.35 0.00 113 V 8.61 3.54 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 0.91 0.00 0.00 0.93 0.00 0.00 114 K 8.20 3.86 0.00 2.01 2.08 0.00 1.56 0.00 0.00 1.82 0.00 0.00 2.99 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.50 1.55 7.81 115 D 8.28 4.27 0.00 2.79 2.91 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 0.00 116 V 7.66 3.56 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 1.05 0.00 0.00 0.89 0.00 0.00 117 Q 8.60 3.85 0.00 2.07 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.59 0.00 0.00 0.00 0.00 0.00 2.40 2.29 0.00 118 L 7.90 3.80 0.00 1.88 1.79 0.88 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 119 H 7.98 4.13 0.00 3.26 3.41 0.00 5.85 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 0.00 120 L 8.11 4.04 0.00 1.76 1.63 0.87 1.06 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 0.00 121 E 7.97 3.15 0.00 1.59 1.12 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 1.47 1.96 0.00 122 R 7.96 3.86 0.00 1.77 1.94 0.00 3.12 0.00 0.00 3.21 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.74 0.00 123 Q 8.54 4.18 0.00 1.63 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.77 0.00 0.00 0.00 0.00 0.00 2.27 2.53 0.00 124 W 7.97 4.25 0.00 3.46 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 0.00 125 N 7.80 4.75 0.00 2.97 3.01 0.00 0.00 7.14 8.12 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 *127 W 8.14 4.50 0.00 3.38 3.34 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 0.00 128 I 8.00 4.16 1.90 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 0.67 0.94 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.