NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 F 4.9802 8.3093 122.8348 58.2788 40.7931 173.9371 2 D 4.6708 8.3853 126.6176 50.7410 42.4106 174.0154 3 L 3.5181 8.4390 119.1971 58.0101 42.1345 180.6376 4 N 4.2254 8.1214 116.5504 56.5111 38.2887 177.1441 5 D 4.3915 7.7679 118.2309 56.7828 41.3470 178.0894 6 F 4.4663 8.0216 121.7447 61.0283 39.2370 177.1022 7 L 4.0884 8.3925 119.5492 57.9447 41.8510 178.0879 8 E 4.5019 7.5626 115.0437 56.0095 30.3035 177.5925 9 Q 4.2578 7.5902 121.2223 54.4623 29.8760 175.1662 *23 K 4.3819 8.3204 125.1152 54.9782 34.3172 179.5341 24 V 3.8631 8.0980 117.8637 64.1798 31.5182 179.8103 25 L 4.2608 7.9770 120.3418 57.7241 41.4439 182.9874 26 V 3.8539 8.6359 118.1712 64.9274 31.7403 184.7889 27 R 4.3704 7.8242 118.3439 56.1588 28.8385 180.2005 *29 E 4.2739 8.4570 119.3618 57.3272 31.4124 177.9996 30 A 4.0083 8.0458 119.0100 55.7196 18.3896 179.5105 31 I 3.8279 8.1311 118.1988 64.5986 36.9599 178.7784 32 I 3.8316 7.5509 119.1708 63.9352 37.1724 177.2545 33 N 4.5957 8.5852 115.1613 53.9761 39.2816 176.0697 34 S 4.6581 7.5128 118.2077 56.2788 62.3522 173.9864 *36 T 4.3055 7.9469 118.1121 61.5696 70.3791 176.2319 *38 K 4.2280 8.8645 118.9457 56.4122 33.8634 177.4901 39 E 3.9162 8.1077 117.7773 59.4760 29.3276 179.5039 40 R 3.7999 7.8190 117.7356 59.2984 29.9001 179.0626 41 A 4.8676 7.7549 120.1661 53.0943 20.2582 177.4983 42 K 4.5508 7.9388 117.4156 53.3856 32.2413 174.3693 43 P 4.3551 0.0000 0.0000 64.6068 31.8527 178.3456 44 E 4.1488 8.2182 113.7156 57.8131 29.3918 177.2630 45 I 3.9757 7.3855 112.1593 61.6784 38.2798 176.1255 46 I 3.9898 7.7268 122.9486 61.0310 36.3102 174.5851 47 K 4.8419 8.0390 128.7169 54.4917 34.8649 176.1741 48 G 3.8927 8.5708 103.9716 49.6741 0.0000 175.3773 49 S 4.1251 7.9776 114.9144 60.6396 62.4041 176.7573 50 R 3.8913 7.8626 120.1664 59.1137 29.9616 178.5595 51 K 3.9396 8.1552 118.4847 59.8674 32.0871 179.4313 52 R 3.8663 7.8934 117.6670 59.2321 30.0064 179.1223 53 R 3.8869 7.9071 118.4988 59.5203 29.8584 178.6921 54 I 3.7260 8.5446 119.5717 64.0846 37.3479 178.0837 55 A 4.0933 8.6749 121.9206 55.2218 18.3637 179.5096 56 A 4.0462 8.0575 119.3810 55.3023 18.2803 180.0067 57 G 3.7519 8.1368 102.8946 46.5791 0.0000 174.3595 58 S 4.5444 7.5693 113.6932 57.2125 63.9901 174.0472 59 G 3.6396 7.6276 108.6521 46.6567 0.0000 173.5518 *61 Q 4.1087 7.2951 117.8706 55.4913 30.8234 177.0532 62 V 3.5880 8.4647 120.0021 66.5113 31.4294 178.5373 63 Q 3.9920 8.0935 116.4125 59.1795 28.3066 178.2377 64 D 4.3389 8.2929 121.5820 57.3577 40.8315 178.7977 65 V 3.6493 7.6431 118.2733 65.8727 31.5624 177.6997 66 N 4.4028 8.5242 119.2020 56.8923 38.2988 178.2377 67 R 3.9547 8.0525 122.0906 61.1482 29.5176 180.3060 68 L 4.1803 7.8769 121.3656 58.2994 42.0363 179.2542 69 L 4.0468 8.0892 118.7265 57.4767 41.3814 179.6077 70 K 3.9189 8.0058 119.7365 59.6829 32.0003 178.9145 71 Q 4.0141 8.1654 117.3701 58.8754 28.6609 178.4958 72 F 3.2808 7.7550 120.7859 60.8163 39.6357 176.1364 73 D 4.0964 8.1501 118.0342 57.5438 40.6973 178.1259 74 D 4.4133 7.7760 118.4120 56.6610 41.5824 178.2043 *76 Q 4.2872 7.9367 119.1332 55.0563 29.2981 180.5827 77 R 4.1280 7.7077 120.7291 56.8842 27.2911 177.4826 *80 K 4.5046 7.9497 121.8247 53.2881 34.5099 176.4108 81 K 4.1934 7.4169 123.0538 56.6583 32.3349 175.4053 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 4.98 0.00 3.07 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 2 D 8.39 4.67 0.00 2.90 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 3 L 8.44 3.52 0.00 1.46 1.49 0.60 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 4 N 8.12 4.23 0.00 2.85 2.80 0.00 0.00 6.92 7.36 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 5 D 7.77 4.39 0.00 1.69 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 F 8.02 4.47 0.00 3.38 3.16 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 0.00 7 L 8.39 4.09 0.00 1.71 1.92 0.93 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 8 E 7.56 4.50 0.00 2.13 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.49 0.00 9 Q 7.59 4.26 0.00 1.93 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 6.53 0.00 0.00 0.00 0.00 0.00 2.28 2.43 0.00 *23 K 8.32 4.38 0.00 1.71 1.85 0.00 1.81 0.00 0.00 1.85 0.00 0.00 2.88 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.01 7.81 24 V 8.10 3.86 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 0.86 0.00 0.00 0.93 0.00 0.00 25 L 7.98 4.26 0.00 1.66 1.61 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 26 V 8.64 3.85 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 0.63 0.00 0.00 0.93 0.00 0.00 27 R 7.82 4.37 0.00 1.73 1.93 0.00 3.25 0.00 0.00 3.34 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.23 0.00 *29 E 8.46 4.27 0.00 2.25 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 0.00 2.30 2.56 0.00 30 A 8.05 4.01 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 31 I 8.13 3.83 1.89 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.35 0.90 0.00 0.00 32 I 7.55 3.83 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 1.61 0.49 0.86 0.00 0.00 33 N 8.59 4.60 0.00 2.63 2.85 0.00 0.00 6.90 7.43 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 34 S 7.51 4.66 0.00 3.89 3.81 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 *36 T 7.95 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 1.19 0.00 0.00 *38 K 8.86 4.23 0.00 1.85 1.92 0.00 1.66 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 8.11 3.92 0.00 2.12 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 0.00 2.30 2.32 0.00 40 R 7.82 3.80 0.00 1.80 1.85 0.00 3.07 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.78 0.00 41 A 7.75 4.87 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 42 K 7.94 4.55 0.00 1.75 1.75 0.00 1.68 0.00 0.00 1.65 0.00 0.00 2.89 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.33 1.56 7.81 43 P 0.00 4.36 0.00 2.37 1.99 0.00 4.00 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.98 0.00 44 E 8.22 4.15 0.00 2.09 2.12 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 2.30 2.27 0.00 45 I 7.39 3.98 1.87 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 1.59 0.61 0.94 0.00 0.00 46 I 7.73 3.99 1.92 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.62 0.89 0.00 0.00 47 K 8.04 4.84 0.00 1.74 1.72 0.00 1.73 0.00 0.00 1.82 0.00 0.00 2.89 0.00 0.00 3.18 0.00 0.00 0.00 0.00 1.56 1.33 7.81 48 G 8.57 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 0.00 0.00 0.00 49 S 7.98 4.13 0.00 3.89 3.87 0.00 0.00 0.00 0.00 0.00 0.00 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 7.86 3.89 0.00 1.88 2.03 0.00 3.32 0.00 0.00 3.53 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.71 0.00 51 K 8.16 3.94 0.00 1.93 1.88 0.00 1.67 0.00 0.00 1.79 0.00 0.00 2.93 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.46 1.64 7.81 52 R 7.89 3.87 0.00 2.07 1.97 0.00 3.13 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 53 R 7.91 3.89 0.00 2.00 2.03 0.00 3.08 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 54 I 8.54 3.73 1.99 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.82 0.92 0.00 0.00 55 A 8.67 4.09 1.31 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 0.00 0.00 0.00 56 A 8.06 4.05 1.38 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 0.00 0.00 0.00 57 G 8.14 3.75 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 0.00 0.00 0.00 58 S 7.57 4.54 0.00 4.04 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 0.00 59 G 7.63 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 0.00 0.00 0.00 *61 Q 7.30 4.11 0.00 2.20 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.79 0.00 0.00 0.00 0.00 0.00 2.47 2.30 0.00 62 V 8.46 3.59 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 1.17 0.00 0.00 0.93 0.00 0.00 63 Q 8.09 3.99 0.00 2.32 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.69 0.00 0.00 0.00 0.00 0.00 2.42 2.46 0.00 64 D 8.29 4.34 0.00 2.97 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 7.64 3.65 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 1.06 0.00 0.00 0.93 0.00 0.00 66 N 8.52 4.40 0.00 2.93 2.85 0.00 0.00 7.07 8.52 0.00 0.00 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 8.05 3.95 0.00 1.83 1.94 0.00 3.28 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.51 0.00 68 L 7.88 4.18 0.00 1.83 1.92 0.86 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.09 4.05 0.00 1.88 1.74 0.92 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 70 K 8.01 3.92 0.00 1.96 2.00 0.00 1.51 0.00 0.00 1.64 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.52 7.81 71 Q 8.17 4.01 0.00 2.27 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.73 0.00 0.00 0.00 0.00 0.00 2.47 2.67 0.00 72 F 7.75 3.28 0.00 2.12 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 73 D 8.15 4.10 0.00 2.92 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 7.78 4.41 0.00 2.85 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 *76 Q 7.94 4.29 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.39 7.46 0.00 0.00 0.00 0.00 0.00 2.18 1.96 0.00 77 R 7.71 4.13 0.00 2.06 1.85 0.00 3.06 0.00 0.00 3.16 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.62 0.00 *80 K 7.95 4.50 0.00 1.80 1.77 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.86 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 81 K 7.42 4.19 0.00 1.78 1.60 0.00 1.77 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.31 1.31 7.81 * Residues marked with a * may have inaccurate shift predictions.