NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4928 8.1933 116.7972 58.6394 63.3360 173.3351 2 S 4.3533 8.3188 122.5807 58.4374 63.3065 174.7536 3 A 4.1271 8.3124 127.7104 54.8916 18.6205 180.0021 4 K 3.9389 7.9404 117.8156 59.1353 32.4915 178.8423 5 R 3.6918 7.8327 118.8449 59.3604 30.1145 178.6276 6 V 3.1519 7.6934 118.8640 64.5984 31.1330 177.9476 7 F 4.3464 7.9301 120.9148 61.0203 38.9174 176.5592 8 E 3.5996 7.8699 117.1348 59.5788 29.3742 179.2898 9 K 3.8259 7.1730 116.2551 59.2973 32.0843 178.7077 10 F 5.1161 7.1865 116.2421 58.1703 40.5711 175.7169 11 D 5.1310 8.7790 122.6160 54.0050 36.6465 176.7944 12 K 4.2707 8.3411 125.7856 58.3585 33.1180 176.7562 13 N 4.8210 8.0633 113.8322 53.2389 38.0202 175.4026 14 K 4.1192 7.1315 117.2466 58.6800 29.6206 174.5405 15 D 4.7682 8.3922 121.2451 53.9888 43.3825 178.2491 16 G 4.3554 10.2799 105.6364 44.8601 0.0000 172.7437 17 K 5.6658 7.9708 116.1419 55.3685 36.0891 175.2149 18 L 5.0184 8.0766 122.0674 53.2924 45.5888 175.4995 19 S 5.3544 8.3970 115.9464 56.0423 65.4400 175.1621 20 L 3.3513 7.9821 123.2608 57.8654 41.2287 179.1302 21 D 4.1530 7.7215 117.6095 57.2878 41.2285 177.6191 22 E 3.9415 8.6602 120.2029 59.2472 29.6501 178.4618 23 F 4.1929 8.1943 120.0044 60.7725 39.5094 176.8572 24 R 3.4418 8.3471 118.9647 58.7821 29.7912 177.9184 25 E 3.8858 8.1098 119.4475 58.8397 29.6339 178.9155 26 V 2.9561 7.9073 118.5541 65.6746 31.3782 177.9822 27 A 3.5525 7.8272 121.1176 54.9393 17.9510 179.6498 28 L 3.8922 8.0384 116.5036 57.4365 41.6988 179.3211 29 A 4.0564 7.9338 120.7636 54.9644 18.6074 179.2143 30 F 4.1672 8.2741 114.6659 58.9292 41.0132 177.1635 31 S 4.8856 7.5687 115.3380 55.8621 62.0289 173.0660 32 P 4.1847 0.0000 0.0000 65.3823 31.4341 178.2434 33 Y 4.2586 7.0890 115.2609 59.8073 38.0975 175.8195 34 F 3.9511 8.3265 120.4893 57.3406 39.3725 175.7619 35 T 4.2265 8.3491 117.0579 61.2535 70.8574 175.2474 36 Q 4.1348 8.8410 123.9968 59.7405 28.9337 179.0127 37 E 4.0540 8.1562 119.0903 59.3682 29.6187 178.7388 38 D 4.6405 8.0334 118.5868 57.2010 40.9155 178.7859 39 I 4.2133 8.5659 120.9510 64.6985 37.1215 178.9267 40 V 3.6401 8.3186 113.6716 64.0257 31.4203 178.4043 41 K 4.1357 8.6572 119.8049 59.6141 31.3535 178.5444 42 F 4.3795 8.4942 120.6524 61.3305 39.0761 176.7795 43 F 3.7939 9.1591 121.1189 61.4159 39.0191 176.8373 44 E 4.1025 9.0175 117.6180 59.4878 29.2693 178.7537 45 E 4.0211 8.2062 119.0749 58.8872 29.8214 178.0580 46 I 3.9229 8.0633 119.0957 61.7168 39.0326 176.2688 47 D 4.1523 8.1299 121.8622 54.3922 37.9335 176.8585 48 V 3.5135 7.4234 122.5179 63.7799 32.2846 178.0092 49 D 4.2388 7.8462 118.2881 54.7745 41.1194 176.8080 50 G 3.8818 7.6902 107.0300 46.1308 0.0000 174.5206 51 N 4.4884 9.0817 116.7554 52.9697 37.6875 175.8660 52 G 4.0289 8.5572 106.6753 46.1045 0.0000 172.6730 53 E 5.0379 7.4715 116.2306 54.4176 34.1565 174.9049 54 L 3.5297 10.3913 122.4561 54.0527 42.6838 177.1577 55 N 4.8203 7.9194 121.8444 51.8912 39.5680 175.9661 56 A 4.4929 8.8789 119.7033 55.6463 18.4046 179.0791 57 D 4.3206 8.0582 115.5242 57.6829 40.9217 178.3706 58 E 3.9180 8.0160 118.3837 58.9659 29.4093 178.9883 59 F 4.0570 8.2518 118.8827 60.8735 38.9396 177.7878 60 T 3.9917 7.9409 108.7943 64.9464 68.1279 176.4218 61 S 3.9601 7.9649 115.1684 60.5057 62.1739 175.5540 62 C 4.2565 8.6564 122.2189 62.2520 30.8873 174.8338 63 I 4.2070 7.8733 121.2345 63.5504 36.8787 177.4341 64 E 4.5413 8.6862 121.5828 58.3397 29.3690 178.4612 65 K 3.8620 7.5020 118.0479 59.7305 32.2158 175.1888 66 M 4.4756 9.5796 117.0714 55.6789 33.8893 175.4427 *67 L 4.1860 8.5201 118.3670 55.0272 41.7988 172.2415 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 S 8.19 4.49 0.00 3.92 3.94 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 0.00 0.00 0.00 2 S 8.32 4.35 0.00 3.95 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 A 8.31 4.13 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 4 K 7.94 3.94 0.00 1.83 1.76 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.77 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.49 1.29 7.81 5 R 7.83 3.69 0.00 1.84 1.82 0.00 3.18 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.59 0.00 6 V 7.69 3.15 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 1.02 0.00 0.00 0.83 0.00 0.00 7 F 7.93 4.35 0.00 2.62 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 8 E 7.87 3.60 0.00 1.85 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 1.98 2.16 0.00 9 K 7.17 3.83 0.00 1.13 1.26 0.00 1.45 0.00 0.00 1.48 0.00 0.00 3.02 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.28 1.40 7.81 10 F 7.19 5.12 0.00 3.40 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 11 D 8.78 5.13 0.00 2.78 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 K 8.34 4.27 0.00 1.84 2.30 0.00 1.77 0.00 0.00 1.83 0.00 0.00 3.09 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.50 1.49 7.81 13 N 8.06 4.82 0.00 3.14 2.92 0.00 0.00 6.31 7.72 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 14 K 7.13 4.12 0.00 1.80 2.13 0.00 1.57 0.00 0.00 1.74 0.00 0.00 3.07 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.42 1.65 7.81 15 D 8.39 4.77 0.00 2.77 2.80 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 16 G 10.28 4.36 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 0.00 17 K 7.97 5.67 0.00 1.66 1.65 0.00 1.73 0.00 0.00 2.54 0.00 0.00 2.92 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.34 1.48 7.81 18 L 8.08 5.02 0.00 1.71 1.67 0.78 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 19 S 8.40 5.35 0.00 3.78 3.76 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 0.00 0.00 0.00 20 L 7.98 3.35 0.00 0.27 0.89 0.69 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 21 D 7.72 4.15 0.00 2.76 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 22 E 8.66 3.94 0.00 2.17 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 2.41 2.76 0.00 23 F 8.19 4.19 0.00 3.21 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 24 R 8.35 3.44 0.00 1.76 1.94 0.00 3.12 0.00 0.00 3.01 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.61 0.00 25 E 8.11 3.89 0.00 2.16 1.95 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 2.28 2.28 0.00 26 V 7.91 2.96 1.68 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 0.52 0.00 0.00 -0.76 0.00 0.00 27 A 7.83 3.55 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 L 8.04 3.89 0.00 1.63 1.66 0.90 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 29 A 7.93 4.06 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 0.00 0.00 30 F 8.27 4.17 0.00 3.13 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 31 S 7.57 4.89 0.00 4.04 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 32 P 0.00 4.18 0.00 1.77 2.08 0.00 3.58 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 1.04 1.67 0.00 33 Y 7.09 4.26 0.00 3.06 3.03 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.33 3.95 0.00 3.15 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 35 T 8.35 4.23 4.27 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 1.23 0.00 0.00 36 Q 8.84 4.13 0.00 2.19 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.90 0.00 0.00 0.00 0.00 0.00 2.42 2.54 0.00 37 E 8.16 4.05 0.00 2.09 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.42 0.00 38 D 8.03 4.64 0.00 2.98 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 39 I 8.57 4.21 1.97 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.48 0.89 0.00 0.00 40 V 8.32 3.64 2.13 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 0.83 0.00 0.00 1.05 0.00 0.00 41 K 8.66 4.14 0.00 1.96 1.96 0.00 1.70 0.00 0.00 1.66 0.00 0.00 2.93 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.56 1.53 7.81 42 F 8.49 4.38 0.00 3.33 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 F 9.16 3.79 0.00 3.21 3.09 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 0.00 0.00 0.00 0.00 44 E 9.02 4.10 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 2.60 2.54 0.00 45 E 8.21 4.02 0.00 2.14 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 2.35 2.55 0.00 46 I 8.06 3.92 0.65 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.27 0.13 0.00 0.00 47 D 8.13 4.15 0.00 2.21 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 0.00 0.00 0.00 0.00 48 V 7.42 3.51 1.93 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 0.62 0.00 0.00 0.85 0.00 0.00 49 D 7.85 4.24 0.00 2.58 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.69 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 N 9.08 4.49 0.00 2.77 2.96 0.00 0.00 6.80 5.12 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 52 G 8.56 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 E 7.47 5.04 0.00 1.72 1.83 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 2.26 2.39 0.00 54 L 10.39 3.53 0.00 0.27 0.13 -0.21 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 55 N 7.92 4.82 0.00 2.67 2.85 0.00 0.00 5.98 7.33 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 56 A 8.88 4.49 1.51 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 0.00 0.00 57 D 8.06 4.32 0.00 2.73 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.02 3.92 0.00 1.67 1.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.20 0.00 59 F 8.25 4.06 0.00 3.29 3.04 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 60 T 7.94 3.99 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 1.38 0.00 0.00 61 S 7.96 3.96 0.00 3.90 3.96 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 0.00 0.00 0.00 62 C 8.66 4.26 0.00 2.70 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 I 7.87 4.21 2.08 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.13 1.02 0.00 0.00 64 E 8.69 4.54 0.00 2.09 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 0.00 2.38 2.25 0.00 65 K 7.50 3.86 0.00 1.37 1.84 0.00 0.61 0.00 0.00 0.84 0.00 0.00 2.79 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.33 1.01 7.81 66 M 9.58 4.48 0.00 2.36 2.27 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.76 2.64 0.00 *67 L 8.52 4.19 0.00 1.52 1.59 1.00 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.