NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 102 E 4.6661 8.2876 120.1604 56.3747 31.6485 173.6728 103 F 5.0955 8.2927 114.0995 55.5527 40.8974 173.1435 104 T 4.2675 9.1096 117.9665 61.6151 70.9138 175.0066 105 K 4.4616 8.5950 128.8064 56.0631 32.4352 175.9547 106 E 4.4666 9.4976 127.0294 54.7667 30.0617 176.2227 107 G 4.0563 7.1103 110.6988 45.1614 0.0000 173.7641 108 E 4.0650 8.3974 118.8946 58.9325 29.6139 177.1855 109 H 5.1820 7.5196 116.2602 53.9474 30.3952 174.0610 110 T 4.6725 7.6258 116.7115 62.8670 72.1494 172.7949 111 Y 5.0167 9.1650 125.3665 56.1075 40.6172 174.8229 112 R 4.9863 8.9601 126.3970 54.5773 32.2865 174.7613 113 C 4.6295 9.9080 130.4706 59.5525 32.5472 174.9464 *114 K 4.5227 8.6928 135.0000 54.9059 29.2927 173.7206 115 V 4.5587 7.9085 121.9316 64.5932 37.7025 174.4643 116 C 4.7326 8.1573 109.8172 57.0306 30.4949 173.3223 117 S 3.8461 8.2790 115.5981 60.0021 60.5300 172.2030 118 R 4.5813 7.8024 117.6779 54.8316 32.7151 176.6591 119 V 4.6974 7.9053 121.9172 61.4035 33.4068 174.3392 120 Y 4.9337 9.2176 125.3168 56.4239 40.7391 177.0050 121 T 4.4761 8.7668 111.4961 63.1222 70.0301 174.0940 122 H 5.0235 8.0288 118.6978 53.0116 33.8829 174.0253 123 I 3.0836 7.7300 125.2763 64.1305 36.9450 178.7578 124 S 3.9787 7.8735 114.5076 61.8575 62.8913 176.3183 125 N 4.4249 8.1111 120.2250 55.3055 38.1463 177.1469 126 F 3.0462 7.8103 122.1206 60.9568 39.5295 176.7610 127 C 3.5580 8.1457 116.6488 62.9419 27.7620 176.0017 128 R 3.7617 7.8810 118.8380 60.1222 29.6504 177.4624 129 H 4.0804 7.6120 117.6428 58.9141 29.7315 176.0860 130 Y 4.1393 7.6322 121.1965 61.1234 38.4440 178.7563 131 V 3.5038 7.3077 116.7165 63.3428 31.4311 176.3049 132 T 4.5028 7.7192 114.9007 63.2345 70.4615 174.5453 133 S 4.5925 7.6796 112.0290 57.4969 64.3887 173.9989 134 H 4.8961 7.9131 116.2677 55.5518 30.8929 174.2122 135 K 3.9093 7.3008 120.2632 55.8790 32.7132 176.6071 136 R 3.9712 8.4928 126.1042 59.2837 30.2672 176.5686 137 N 4.5405 7.8364 116.1758 52.5328 36.9936 173.0925 138 V 4.0743 7.7978 115.1537 59.1365 32.9701 175.8469 139 K 4.0183 8.4961 126.9284 55.6922 32.2185 176.5569 140 V 4.3248 7.8449 119.7105 60.7685 33.9542 176.0634 141 Y 4.7007 9.3057 119.2349 55.8867 40.1330 173.1476 142 P 4.9504 0.0000 0.0000 62.4076 33.1047 175.6187 143 C 4.4833 9.2492 123.6111 58.4067 32.0287 172.8465 144 P 3.5681 0.0000 0.0000 64.6911 30.9589 176.8192 145 F 4.7019 7.2374 116.0698 57.4276 39.5100 175.5442 146 C 4.7534 7.8682 113.5621 57.8501 31.5273 173.9159 147 F 3.7727 8.1886 117.9004 58.2560 37.0878 174.8583 148 K 4.1939 7.5684 121.0722 56.1329 32.8381 175.9958 149 E 4.8102 8.6156 127.1397 56.2548 30.6635 176.0522 150 F 5.0158 9.1648 121.4821 56.0233 42.5670 176.3157 151 T 4.5200 8.9111 111.0679 62.9252 69.6564 174.9695 152 R 4.4297 7.7722 121.2793 53.3054 33.3353 175.4448 153 K 3.3764 8.1320 124.5147 59.6499 31.9890 178.1749 154 D 4.4800 7.7721 118.5518 56.2323 39.2711 178.2009 155 N 4.2805 8.1041 118.2819 56.1503 38.5976 177.0660 156 M 2.5500 7.4943 119.0945 58.3495 32.2724 178.2103 157 T 3.7884 8.1859 116.0604 66.4450 68.4820 176.5456 158 A 3.8746 7.6996 122.2027 55.2188 18.3998 178.8898 159 H 3.9386 8.2078 117.2394 59.4776 29.9516 177.3364 160 V 3.6680 8.0218 120.0524 66.1398 31.3431 178.0678 161 K 3.9369 8.1707 118.1477 59.3720 31.6414 179.3866 162 I 3.7596 7.9248 120.0256 64.0766 37.1346 178.4928 163 I 3.6373 7.7251 119.3307 64.6984 36.9121 177.0322 164 H 4.2990 7.8034 116.0301 56.8372 29.1566 177.1590 *165 K 3.9301 7.1572 121.8614 56.2699 28.6981 179.9027 *166 I 3.9122 7.0373 123.7273 60.2434 36.0779 177.4666 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 102 E 8.29 4.67 0.00 1.80 1.77 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 2.29 2.21 0.00 103 F 8.29 5.10 0.00 2.62 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 0.00 104 T 9.11 4.27 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 1.14 0.00 0.00 105 K 8.59 4.46 0.00 1.92 1.72 0.00 2.00 0.00 0.00 1.76 0.00 0.00 3.11 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.29 1.21 7.81 106 E 9.50 4.47 0.00 1.83 1.86 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 2.20 2.35 0.00 107 G 7.11 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 0.00 0.00 0.00 108 E 8.40 4.06 0.00 1.88 1.85 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 2.28 2.26 0.00 109 H 7.52 5.18 0.00 3.00 3.21 0.00 5.89 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 T 7.63 4.67 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 1.14 0.00 0.00 111 Y 9.16 5.02 0.00 2.91 2.67 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 0.00 0.00 0.00 0.00 112 R 8.96 4.99 0.00 1.87 1.80 0.00 3.15 0.00 0.00 3.10 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.58 0.00 113 C 9.91 4.63 0.00 3.75 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 *114 K 8.69 4.52 0.00 1.56 1.65 0.00 1.86 0.00 0.00 1.63 0.00 0.00 2.79 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.39 1.26 7.81 115 V 7.91 4.56 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 0.82 0.00 0.00 0.95 0.00 0.00 116 C 8.16 4.73 0.00 3.22 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 0.00 117 S 8.28 3.85 0.00 4.04 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 0.00 118 R 7.80 4.58 0.00 1.91 1.58 0.00 3.25 0.00 0.00 3.35 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 119 V 7.91 4.70 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 0.75 0.00 0.00 0.90 0.00 0.00 120 Y 9.22 4.93 0.00 3.10 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 0.00 121 T 8.77 4.48 4.26 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 1.25 0.00 0.00 122 H 8.03 5.02 0.00 3.15 3.13 0.00 5.63 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 I 7.73 3.08 1.55 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.40 0.62 0.00 0.00 124 S 7.87 3.98 0.00 3.97 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 0.00 125 N 8.11 4.42 0.00 2.99 3.00 0.00 0.00 6.66 8.13 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 0.00 126 F 7.81 3.05 0.00 3.04 2.86 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 0.00 127 C 8.15 3.56 0.00 3.03 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 0.00 128 R 7.88 3.76 0.00 1.64 2.02 0.00 3.22 0.00 0.00 3.09 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 129 H 7.61 4.08 0.00 2.85 2.76 0.00 5.87 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 Y 7.63 4.14 0.00 2.53 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 131 V 7.31 3.50 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.79 0.00 0.00 0.82 0.00 0.00 132 T 7.72 4.50 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 1.18 0.00 0.00 133 S 7.68 4.59 0.00 3.79 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 0.00 134 H 7.91 4.90 0.00 3.16 3.63 0.00 5.65 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 135 K 7.30 3.91 0.00 1.23 1.48 0.00 1.48 0.00 0.00 1.19 0.00 0.00 2.96 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.25 1.36 7.81 136 R 8.49 3.97 0.00 1.80 1.91 0.00 3.28 0.00 0.00 3.23 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.64 0.00 137 N 7.84 4.54 0.00 2.71 2.74 0.00 0.00 6.82 7.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 138 V 7.80 4.07 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 0.66 0.00 0.00 0.94 0.00 0.00 139 K 8.50 4.02 0.00 1.59 1.67 0.00 1.31 0.00 0.00 1.50 0.00 0.00 2.26 0.00 0.00 2.64 0.00 0.00 0.00 0.00 1.20 0.77 7.81 140 V 7.84 4.32 2.07 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 0.83 0.00 0.00 0.87 0.00 0.00 141 Y 9.31 4.70 0.00 3.03 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 0.00 142 P 0.00 4.95 0.00 2.24 2.33 0.00 3.80 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.07 0.00 143 C 9.25 4.48 0.00 3.34 3.06 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 0.00 144 P 0.00 3.57 0.00 1.49 1.76 0.00 3.57 0.00 0.00 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 1.49 0.00 145 F 7.24 4.70 0.00 2.58 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 0.00 146 C 7.87 4.75 0.00 3.18 3.26 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 0.00 147 F 8.19 3.77 0.00 3.19 3.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 K 7.57 4.19 0.00 1.89 1.59 0.00 1.38 0.00 0.00 1.36 0.00 0.00 2.88 0.00 0.00 2.85 0.00 0.00 0.00 0.00 0.70 1.17 7.81 149 E 8.62 4.81 0.00 1.85 1.86 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 2.27 2.24 0.00 150 F 9.16 5.02 0.00 3.18 2.93 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 0.00 151 T 8.91 4.52 4.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 152 R 7.77 4.43 0.00 1.84 2.00 0.00 3.13 0.00 0.00 3.27 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.57 0.00 153 K 8.13 3.38 0.00 0.79 1.26 0.00 1.55 0.00 0.00 1.65 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.29 1.28 7.81 154 D 7.77 4.48 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 0.00 155 N 8.10 4.28 0.00 2.94 2.91 0.00 0.00 6.52 7.24 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 0.00 156 M 7.49 2.55 0.00 1.97 1.84 0.00 0.00 0.00 0.00 0.00 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.97 2.32 0.00 157 T 8.19 3.79 4.32 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 1.15 0.00 0.00 158 A 7.70 3.87 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 0.00 159 H 8.21 3.94 0.00 3.05 3.04 0.00 5.80 0.00 0.00 0.00 0.00 6.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 V 8.02 3.67 2.30 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 1.18 0.00 0.00 1.11 0.00 0.00 161 K 8.17 3.94 0.00 1.79 1.81 0.00 1.69 0.00 0.00 1.63 0.00 0.00 2.93 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.45 1.68 7.81 162 I 7.92 3.76 1.91 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.13 0.88 0.00 0.00 163 I 7.73 3.64 1.63 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.31 0.68 0.00 0.00 164 H 7.80 4.30 0.00 3.24 2.91 0.00 5.68 0.00 0.00 0.00 0.00 6.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *165 K 7.16 3.93 0.00 1.90 1.96 0.00 1.84 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.33 1.25 7.81 *166 I 7.04 3.91 1.84 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 1.19 0.95 0.71 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.