NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 F 4.9629 8.3093 122.8359 58.3866 39.9567 173.5951 2 D 4.8095 8.1764 128.5641 50.4799 41.9095 175.5379 3 L 3.5452 8.3343 118.8801 57.2512 41.8608 180.7351 4 N 4.3660 7.8970 115.9281 56.3440 38.7873 176.5745 5 D 4.4384 8.3749 120.4107 57.1975 39.6766 178.4021 6 F 4.5009 7.6929 120.7639 61.3937 39.0577 177.2400 7 L 4.0415 7.3702 117.7767 57.7038 41.9608 177.3241 8 E 4.0668 8.4144 118.2166 59.5785 29.6064 178.1783 9 Q 3.9778 7.1435 115.7745 56.4974 29.1701 177.4552 *23 K 4.2897 8.4950 123.1780 54.8340 34.1234 178.5864 24 V 4.2423 7.6477 114.8184 62.3654 32.7055 183.5393 25 L 4.1910 7.8972 119.1883 57.6636 41.5150 184.8191 26 V 4.0194 7.9331 116.8177 65.1268 32.0313 185.0000 27 R 4.3041 7.4984 117.6336 56.3938 28.4010 180.6496 *29 E 4.2466 8.1600 118.3265 57.0136 31.6190 178.0669 30 A 3.9202 8.2053 120.0989 55.6685 18.8065 179.5395 31 I 3.8243 7.6441 117.4387 64.6945 36.9935 178.8610 32 I 3.8004 7.5644 118.9334 64.1695 37.1217 177.4512 33 N 4.5721 8.7153 115.1321 54.1381 38.9758 176.0693 34 S 4.6836 7.5670 117.7433 56.6189 63.3055 174.4153 *36 T 4.3070 8.0296 117.8975 61.6190 70.2834 175.6994 *38 K 4.2087 8.8767 118.2256 56.3789 33.7385 177.2375 39 E 3.8977 7.8377 117.7775 59.4941 29.2665 179.8687 40 R 3.7038 7.8404 117.1965 59.1681 30.1292 178.5901 41 A 4.2019 7.9032 118.6837 54.1395 19.7402 177.6777 42 K 4.5432 8.2117 117.3373 53.5038 32.6175 174.2640 43 P 4.5083 0.0000 0.0000 64.6193 31.8124 178.5109 44 E 4.0918 8.3418 113.9539 58.2874 29.2551 177.3097 45 I 4.1635 7.3305 111.9894 61.2712 38.1601 176.9148 46 I 4.1276 7.8499 124.0886 60.5137 35.8387 176.1777 47 K 4.4225 7.8041 125.5936 55.1412 33.9647 176.1026 48 G 3.7272 8.2729 102.1615 49.2102 0.0000 174.9774 49 S 4.0898 8.0120 113.3099 60.8528 62.6589 177.2943 50 R 3.8664 7.9425 119.6673 59.2205 29.9413 178.5806 51 K 3.8109 8.1096 118.3361 59.9157 32.1521 178.8801 52 R 3.8669 8.1295 117.8895 59.6610 30.1155 178.6769 53 R 3.8693 7.9728 117.8115 59.7472 29.8172 178.5166 54 I 3.6923 7.9354 118.1100 64.9593 37.4312 177.6110 55 A 3.9755 8.6609 121.9352 54.6140 17.8702 179.0130 56 A 4.0611 8.2549 120.5357 55.1863 18.6655 179.9578 57 G 3.7093 8.0358 103.7034 46.8300 0.0000 175.2706 58 S 4.8386 8.1668 115.9541 58.6698 65.6786 174.6189 59 G 3.8312 7.9749 106.1717 47.7798 0.0000 173.0313 *61 Q 4.1208 7.2467 116.9007 55.4296 30.8308 177.2133 62 V 3.6189 8.3744 119.4053 66.3999 31.4683 178.2800 63 Q 4.0409 8.1662 116.7317 59.5765 28.1508 178.4525 64 D 4.3945 8.0401 120.2850 56.9979 40.8304 178.8766 65 V 3.5786 7.6099 118.2758 66.0438 31.6817 177.4277 66 N 4.3398 8.5896 119.0981 57.1159 38.4516 177.9131 67 R 3.9431 8.5135 122.0048 61.6343 29.4834 179.8410 68 L 4.1891 8.0503 121.1813 58.3363 42.0145 178.8818 69 L 4.1027 8.6124 118.7896 57.8686 41.5564 179.6570 70 K 3.9040 8.6552 119.5829 59.5492 31.9350 178.7645 71 Q 3.9596 8.2177 117.2499 59.1028 28.8085 178.1854 72 F 3.1062 8.1306 120.3248 61.0892 39.4339 176.2724 73 D 3.9751 8.0624 117.4061 57.1838 40.7774 178.4986 74 D 4.3417 7.8559 119.6379 55.9201 41.8293 178.4831 *76 Q 4.2816 7.9969 119.2218 55.0948 30.2446 178.4637 77 R 4.0235 8.2673 122.7203 56.8929 28.4098 177.4979 *80 K 4.2330 7.8125 124.8537 53.4206 33.9319 176.5591 81 K 4.1920 7.8908 124.9547 57.5862 33.0616 176.3483 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 1 F 8.31 4.96 0.00 3.02 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 2 D 8.18 4.81 0.00 2.93 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 3 L 8.33 3.55 0.00 1.43 1.50 0.72 0.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.00 0.00 4 N 7.90 4.37 0.00 2.93 2.83 0.00 0.00 6.96 8.06 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 5 D 8.37 4.44 0.00 2.30 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 6 F 7.69 4.50 0.00 3.23 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 7 L 7.37 4.04 0.00 1.78 1.87 0.87 0.90 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 8 E 8.41 4.07 0.00 2.09 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 2.46 2.50 0.00 9 Q 7.14 3.98 0.00 1.91 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 6.56 0.00 0.00 0.00 0.00 0.00 2.43 2.37 0.00 *23 K 8.49 4.29 0.00 1.80 1.77 0.00 1.79 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 24 V 7.65 4.24 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 0.70 0.00 0.00 0.93 0.00 0.00 25 L 7.90 4.19 0.00 1.66 1.61 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.93 4.02 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 0.67 0.00 0.00 0.93 0.00 0.00 27 R 7.50 4.30 0.00 1.87 1.93 0.00 3.26 0.00 0.00 3.17 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.47 0.00 *29 E 8.16 4.25 0.00 2.22 2.01 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 2.26 2.57 0.00 30 A 8.21 3.92 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 31 I 7.64 3.82 1.90 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 1.53 1.22 0.93 0.00 0.00 32 I 7.56 3.80 1.96 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.50 0.87 0.00 0.00 33 N 8.72 4.57 0.00 2.78 2.85 0.00 0.00 6.92 6.19 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 34 S 7.57 4.68 0.00 4.01 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 *36 T 8.03 4.31 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 1.25 0.00 0.00 *38 K 8.88 4.21 0.00 1.85 1.92 0.00 1.67 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.41 1.46 7.81 39 E 7.84 3.90 0.00 2.21 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 2.34 0.00 40 R 7.84 3.70 0.00 1.80 1.82 0.00 3.16 0.00 0.00 3.13 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.77 0.00 41 A 7.90 4.20 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 K 8.21 4.54 0.00 1.71 1.62 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.31 1.58 7.81 43 P 0.00 4.51 0.00 2.31 2.03 0.00 3.98 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 2.01 0.00 44 E 8.34 4.09 0.00 2.09 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 2.30 2.29 0.00 45 I 7.33 4.16 1.87 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 1.53 0.62 0.97 0.00 0.00 46 I 7.85 4.13 1.90 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.71 0.90 0.00 0.00 47 K 7.80 4.42 0.00 1.78 1.77 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.89 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.64 1.37 7.81 48 G 8.27 3.73 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 0.00 0.00 0.00 49 S 8.01 4.09 0.00 3.89 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 50 R 7.94 3.87 0.00 1.89 2.04 0.00 3.33 0.00 0.00 3.48 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.71 0.00 51 K 8.11 3.81 0.00 2.01 1.89 0.00 1.70 0.00 0.00 1.83 0.00 0.00 2.95 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.47 1.67 7.81 52 R 8.13 3.87 0.00 2.06 2.01 0.00 3.14 0.00 0.00 3.09 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.67 0.00 53 R 7.97 3.87 0.00 1.89 2.08 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.69 0.00 54 I 7.94 3.69 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 1.44 0.73 0.91 0.00 0.00 55 A 8.66 3.98 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 56 A 8.25 4.06 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 57 G 8.04 3.71 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 0.00 0.00 0.00 58 S 8.17 4.84 0.00 4.05 4.04 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 59 G 7.97 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 0.00 0.00 0.00 *61 Q 7.25 4.12 0.00 2.42 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.82 0.00 0.00 0.00 0.00 0.00 2.35 2.42 0.00 62 V 8.37 3.62 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 1.17 0.00 0.00 0.93 0.00 0.00 63 Q 8.17 4.04 0.00 2.32 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.68 0.00 0.00 0.00 0.00 0.00 2.42 2.47 0.00 64 D 8.04 4.39 0.00 2.89 2.77 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 0.00 0.00 0.00 65 V 7.61 3.58 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.90 0.00 0.00 0.94 0.00 0.00 66 N 8.59 4.34 0.00 2.94 2.88 0.00 0.00 7.19 7.22 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 67 R 8.51 3.94 0.00 1.76 1.95 0.00 3.29 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 1.57 1.52 0.00 68 L 8.05 4.19 0.00 1.90 2.00 1.13 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.61 4.10 0.00 1.86 1.77 0.93 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.66 3.90 0.00 1.91 2.05 0.00 1.51 0.00 0.00 1.64 0.00 0.00 3.04 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.44 1.53 7.81 71 Q 8.22 3.96 0.00 2.35 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.68 0.00 0.00 0.00 0.00 0.00 2.48 2.65 0.00 72 F 8.13 3.11 0.00 2.26 3.01 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 73 D 8.06 3.98 0.00 2.91 2.69 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 0.00 0.00 0.00 0.00 74 D 7.86 4.34 0.00 2.75 2.66 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 0.00 0.00 0.00 0.00 *76 Q 8.00 4.28 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.02 7.37 0.00 0.00 0.00 0.00 0.00 2.18 1.96 0.00 77 R 8.27 4.02 0.00 1.78 1.88 0.00 3.09 0.00 0.00 3.20 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.60 0.00 *80 K 7.81 4.23 0.00 1.80 1.73 0.00 1.80 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 81 K 7.89 4.19 0.00 1.63 1.63 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.31 1.47 7.81 * Residues marked with a * may have inaccurate shift predictions.