NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 75 K 4.3882 8.3149 122.1453 53.7776 34.0445 176.0669 76 K 3.7802 8.3652 120.3605 59.0964 31.8909 174.7474 77 N 4.7771 7.7119 117.6243 50.7900 40.5293 170.2293 78 P 4.6826 0.0000 0.0000 60.7158 32.6180 175.6469 79 P 4.1627 0.0000 0.0000 65.5843 31.4402 175.3040 80 Q 4.3036 7.3996 116.3119 55.6695 32.0826 174.0874 81 I 4.1083 7.4954 122.4097 59.2113 36.5665 175.4423 82 Y 4.1777 7.6154 122.1188 56.7813 39.0589 175.4019 83 P 4.2528 0.0000 0.0000 65.6503 31.5050 178.9672 84 W 4.4070 8.3013 112.9168 59.6188 27.9373 176.7844 85 M 3.4526 7.1243 119.3493 56.6581 31.4577 177.0371 86 K 4.1474 8.0508 121.0377 54.1244 32.7183 182.1112 87 R 4.4037 8.1821 115.8205 56.2458 29.4613 177.1211 88 V 3.8992 7.9756 122.8905 61.6342 32.9255 172.5801 89 H 3.9533 8.9511 123.9556 56.1158 25.1745 177.1564 90 L 4.2058 7.9708 129.4596 53.6739 39.0731 173.4884 *103 R 4.2317 7.3712 121.2232 56.2817 31.5517 173.7047 104 Q 4.7055 8.3742 116.8002 54.3398 30.9281 175.8621 105 R 4.4523 8.2529 119.5128 53.9676 30.8210 173.9255 106 T 4.0822 8.1918 110.2985 61.1623 67.5484 174.8056 107 S 4.2964 8.4527 122.5690 59.0800 63.1549 172.9367 108 Y 4.9711 8.3184 123.0363 56.4647 39.6020 176.6042 109 T 4.1510 8.8726 115.0751 61.7349 70.8621 175.5838 110 R 3.9695 8.5612 121.3637 59.5613 30.0695 178.1605 111 Y 4.1661 7.9867 118.9762 60.8049 38.9690 177.3289 112 Q 3.6201 7.9895 118.8959 59.5903 28.9045 179.4847 113 T 3.7416 7.8920 116.1844 66.7318 68.5113 176.6632 114 L 4.0289 7.8778 120.7648 57.6187 41.3645 179.5060 115 E 3.7875 7.8021 118.4968 59.3026 29.3190 178.8456 116 L 3.7695 7.2067 117.6135 57.8354 41.7523 179.1667 117 E 4.3189 7.8660 118.6971 59.3390 29.2073 178.5064 118 K 3.9300 8.0043 119.6352 59.8769 32.2165 178.1767 119 E 3.8848 9.3049 120.1092 58.6996 29.3082 178.5864 120 F 4.4924 8.2789 120.5703 61.6557 39.6412 176.5000 121 H 4.2250 8.4622 116.0541 58.8200 29.6595 176.7084 122 F 4.5195 7.6244 121.7507 59.5005 39.5297 175.2016 123 N 4.5186 8.1182 119.7240 51.8093 40.5042 173.7574 124 R 3.5151 8.5515 126.0516 58.5868 30.2467 176.4762 125 Y 4.6498 7.5147 112.9360 55.9844 40.6343 174.6008 126 L 4.7700 8.2456 119.9532 52.9273 45.1225 177.0979 127 T 4.5571 7.9682 111.8286 60.1820 71.9922 175.6589 128 R 3.9447 8.5513 122.0306 60.5711 30.2051 177.7253 129 R 3.7741 8.2418 117.6966 58.5704 29.8405 177.6419 130 R 3.8343 8.0270 117.8395 59.8375 30.5347 178.8576 131 R 3.8591 8.3640 117.9557 59.4736 30.1125 179.0897 132 I 3.7363 7.9072 119.3919 64.3842 37.1707 178.1296 133 E 3.9350 8.2246 117.9701 59.6466 28.9846 179.2457 134 I 3.6570 7.9074 120.1174 64.2323 37.3823 177.9502 135 A 3.9358 7.8031 121.1522 56.2819 17.9127 178.3096 136 H 4.2096 8.5675 117.1128 57.8398 29.6640 176.8822 137 A 3.9656 8.3003 125.6126 55.4600 18.4344 178.5742 138 L 4.2859 7.9550 111.9234 54.0732 42.2725 177.1790 139 S 3.6784 7.9214 114.3053 59.1154 60.2511 171.4224 140 L 4.7097 8.3226 118.9102 52.0956 46.2997 177.4816 141 T 4.2106 9.1938 112.1760 61.4790 70.7964 175.7341 142 E 3.9707 8.5822 121.0943 59.5351 29.5399 179.3206 143 R 3.9583 8.1188 118.2975 59.8234 29.9209 178.4037 144 Q 4.2372 8.1811 117.5891 59.0438 28.7144 178.7707 145 I 3.9759 7.6192 121.0564 64.1544 37.1281 178.3796 146 K 4.0389 8.5936 121.0271 59.7183 32.0497 179.0350 147 I 3.8509 8.4602 120.5879 63.9173 36.9965 178.1579 148 W 3.9256 8.7622 129.7031 60.5928 30.6058 178.0840 149 F 3.8855 8.8905 117.6869 60.1158 38.4689 177.9930 150 Q 3.9863 8.1270 117.9616 59.1413 28.5731 178.4729 151 N 4.1924 8.3467 117.8794 56.2249 38.4706 177.5044 152 R 3.2124 7.2986 120.0071 58.9426 29.8036 178.9063 153 R 4.0351 7.7546 118.0861 59.5280 30.1624 178.8954 154 M 4.2597 7.8444 118.0105 58.1439 31.6509 178.7411 155 K 3.9435 7.8047 119.3084 58.7861 32.4502 178.5585 156 W 4.0792 8.2823 129.0586 60.1830 30.5920 177.6821 157 K 3.9802 8.7849 120.1003 59.7861 31.4056 178.5288 158 K 4.0618 7.8030 116.2029 58.1393 32.3105 178.1715 159 E 4.1447 7.9391 120.3505 56.6859 29.5034 179.0253 *160 H 3.5467 7.3792 120.3869 55.7002 28.0722 181.1457 161 K 3.9497 8.2718 124.7521 54.5642 31.5613 179.4139 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 75 K 8.31 4.39 0.00 1.79 1.77 0.00 1.80 0.00 0.00 1.70 0.00 0.00 2.88 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 76 K 8.37 3.78 0.00 1.82 1.93 0.00 1.67 0.00 0.00 1.67 0.00 0.00 2.90 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.44 7.81 77 N 7.71 4.78 0.00 2.61 2.70 0.00 0.00 6.95 7.69 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 78 P 0.00 4.68 0.00 2.49 2.17 0.00 3.76 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.92 0.00 79 P 0.00 4.16 0.00 2.15 2.24 0.00 3.83 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.15 0.00 80 Q 7.40 4.30 0.00 1.64 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 7.06 0.00 0.00 0.00 0.00 0.00 1.71 2.01 0.00 81 I 7.50 4.11 1.72 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.92 0.76 0.00 0.00 82 Y 7.62 4.18 0.00 2.74 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 P 0.00 4.25 0.00 2.29 2.19 0.00 3.81 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.14 0.00 84 W 8.30 4.41 0.00 3.49 3.25 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 85 M 7.12 3.45 0.00 1.50 1.77 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.81 0.00 86 K 8.05 4.15 0.00 1.73 1.64 0.00 1.79 0.00 0.00 1.70 0.00 0.00 2.91 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.39 1.28 7.81 87 R 8.18 4.40 0.00 1.78 1.94 0.00 3.33 0.00 0.00 3.26 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.53 0.00 88 V 7.98 3.90 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 0.70 0.00 0.00 1.05 0.00 0.00 89 H 8.95 3.95 0.00 3.35 3.52 0.00 5.72 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 L 7.97 4.21 0.00 1.66 1.51 0.92 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 *103 R 7.37 4.23 0.00 1.81 1.95 0.00 3.19 0.00 0.00 3.32 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.66 0.00 104 Q 8.37 4.71 0.00 2.18 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.89 0.00 0.00 0.00 0.00 0.00 2.23 2.37 0.00 105 R 8.25 4.45 0.00 1.79 1.89 0.00 3.21 0.00 0.00 3.28 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.59 0.00 106 T 8.19 4.08 4.35 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 1.28 0.00 0.00 107 S 8.45 4.30 0.00 3.91 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 Y 8.32 4.97 0.00 2.90 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 0.00 109 T 8.87 4.15 4.31 0.00 0.00 0.00 0.00 0.00 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 0.00 110 R 8.56 3.97 0.00 1.95 2.04 0.00 3.22 0.00 0.00 3.30 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.74 0.00 111 Y 7.99 4.17 0.00 3.05 2.95 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 0.00 112 Q 7.99 3.62 0.00 2.25 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.55 0.00 0.00 0.00 0.00 0.00 2.28 2.42 0.00 113 T 7.89 3.74 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 1.33 0.00 0.00 114 L 7.88 4.03 0.00 2.06 1.69 1.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 115 E 7.80 3.79 0.00 1.75 1.73 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 1.64 1.78 0.00 116 L 7.21 3.77 0.00 0.27 0.13 -0.32 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 117 E 7.87 4.32 0.00 2.39 2.17 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 2.42 2.53 0.00 118 K 8.00 3.93 0.00 1.99 1.95 0.00 1.68 0.00 0.00 1.80 0.00 0.00 2.84 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.44 1.50 7.81 119 E 9.30 3.88 0.00 2.17 2.42 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 2.48 2.67 0.00 120 F 8.28 4.49 0.00 3.05 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 0.00 121 H 8.46 4.22 0.00 3.27 3.45 0.00 5.80 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 F 7.62 4.52 0.00 2.88 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 0.00 123 N 8.12 4.52 0.00 2.28 2.69 0.00 0.00 7.35 6.94 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 0.00 124 R 8.55 3.52 0.00 1.74 1.52 0.00 2.21 0.00 0.00 2.46 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.29 0.00 125 Y 7.51 4.65 0.00 3.02 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 0.00 126 L 8.25 4.77 0.00 1.35 1.39 0.26 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 127 T 7.97 4.56 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 0.00 128 R 8.55 3.94 0.00 1.80 2.02 0.00 3.30 0.00 0.00 3.15 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.76 0.00 129 R 8.24 3.77 0.00 1.95 1.77 0.00 3.30 0.00 0.00 3.26 8.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.76 0.00 130 R 8.03 3.83 0.00 1.94 1.90 0.00 3.59 0.00 0.00 3.22 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.81 0.00 131 R 8.36 3.86 0.00 2.01 1.96 0.00 3.31 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.81 0.00 132 I 7.91 3.74 1.86 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 1.96 0.96 0.91 0.00 0.00 133 E 8.22 3.93 0.00 2.16 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 0.00 2.49 2.52 0.00 134 I 7.91 3.66 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 1.43 0.69 0.86 0.00 0.00 135 A 7.80 3.94 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 0.00 136 H 8.57 4.21 0.00 3.45 3.40 0.00 5.83 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 0.00 137 A 8.30 3.97 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 0.00 138 L 7.96 4.29 0.00 1.50 1.53 0.68 0.58 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 0.00 139 S 7.92 3.68 0.00 3.94 3.83 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 0.00 140 L 8.32 4.71 0.00 1.43 1.51 0.48 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 141 T 9.19 4.21 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 1.28 0.00 0.00 142 E 8.58 3.97 0.00 2.05 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 2.40 2.37 0.00 143 R 8.12 3.96 0.00 1.91 1.99 0.00 3.21 0.00 0.00 3.37 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.78 0.00 144 Q 8.18 4.24 0.00 2.41 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.59 0.00 0.00 0.00 0.00 0.00 2.52 2.48 0.00 145 I 7.62 3.98 2.03 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 1.65 1.01 0.93 0.00 0.00 146 K 8.59 4.04 0.00 1.94 2.04 0.00 1.69 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.50 1.52 7.81 147 I 8.46 3.85 2.03 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 1.45 0.63 0.94 0.00 0.00 148 W 8.76 3.93 0.00 3.78 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 F 8.89 3.89 0.00 3.39 3.18 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 0.00 150 Q 8.13 3.99 0.00 2.36 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.80 0.00 0.00 0.00 0.00 0.00 2.43 2.58 0.00 151 N 8.35 4.19 0.00 2.32 2.57 0.00 0.00 6.73 7.39 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 0.00 152 R 7.30 3.21 0.00 0.67 0.74 0.00 2.45 0.00 0.00 2.25 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.50 0.00 153 R 7.75 4.04 0.00 2.09 1.97 0.00 2.87 0.00 0.00 2.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.80 0.00 154 M 7.84 4.26 0.00 2.02 2.16 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.81 0.00 155 K 7.80 3.94 0.00 1.57 1.79 0.00 1.62 0.00 0.00 1.49 0.00 0.00 3.09 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.51 1.33 7.81 156 W 8.28 4.08 0.00 3.77 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 K 8.78 3.98 0.00 1.99 2.08 0.00 1.72 0.00 0.00 1.71 0.00 0.00 2.95 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.47 1.59 7.81 158 K 7.80 4.06 0.00 1.74 1.79 0.00 1.78 0.00 0.00 1.66 0.00 0.00 3.02 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.44 1.52 7.81 159 E 7.94 4.14 0.00 1.67 1.79 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 2.19 2.35 0.00 *160 H 7.38 3.55 0.00 3.06 3.07 0.00 7.19 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 K 8.27 3.95 0.00 1.64 1.59 0.00 1.81 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.34 1.24 7.81 * Residues marked with a * may have inaccurate shift predictions.