NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.7490 8.3193 115.3326 57.9625 64.7963 170.8465 2 W 4.2616 8.7593 128.3024 56.7087 31.5215 176.1691 3 D 4.6439 8.0814 110.2364 51.4925 46.3893 177.5902 4 V 4.1246 8.1098 117.5311 62.1553 36.6551 174.0859 5 I 4.4018 8.7309 135.0000 62.0947 37.7786 173.9964 6 K 4.5269 8.9065 126.9543 57.8333 33.5165 177.0365 7 H 4.7959 5.2900 116.7863 54.6196 32.8811 172.5754 8 P 4.5512 0.0000 0.0000 61.7235 30.8311 174.3862 9 H 4.1909 7.9814 120.6497 56.7790 29.2988 175.0064 10 V 4.2484 7.9779 122.4347 61.1811 34.0402 174.2262 11 T 4.0543 8.3832 118.9181 62.0843 69.2940 172.9346 12 E 3.7058 8.1031 121.5085 59.4758 30.0230 179.8353 13 K 4.3743 8.8009 117.1857 57.5095 30.9532 180.9155 14 A 4.0068 7.4564 122.9255 56.4569 21.1774 180.5525 15 M 3.6713 8.8028 116.1270 58.1641 32.4997 179.0239 16 N 4.1255 9.8061 116.7853 55.1779 37.7581 176.6266 17 D 5.3318 9.3538 122.5130 57.6491 40.9053 178.2932 18 M 4.5290 7.6502 120.2009 56.1026 32.3866 178.3250 19 D 4.4707 7.5827 116.5354 53.8840 41.3545 180.3454 20 F 3.2740 12.0000 108.0789 58.4736 40.7482 176.7200 *22 N 4.6496 7.3281 117.0289 53.3121 40.4598 174.3954 23 K 4.4520 8.4852 117.0378 57.9892 31.2717 174.6313 24 L 4.6339 7.8385 121.6148 55.7616 44.7232 173.0808 25 Q 5.9265 7.2518 122.8385 53.9976 31.5716 174.7331 26 F 5.0872 8.7754 119.3555 56.7020 44.1072 172.6822 27 A 4.7902 8.2002 121.5330 51.4618 19.5616 177.2649 28 V 4.0490 9.6664 118.0275 61.7975 32.5828 178.3842 29 D 4.1362 7.9568 126.3801 56.7644 42.9247 176.0260 30 D 5.0842 9.0331 121.3316 54.0884 37.9001 176.2264 31 R 4.1055 8.1493 115.4936 56.4616 29.3786 177.1623 32 A 3.3792 7.9966 119.1400 54.1555 17.4604 175.8033 33 S 4.7567 7.3906 117.6396 57.1995 65.4300 174.9496 34 K 4.4544 7.5953 116.2901 58.6429 32.9150 178.3169 35 G 4.5692 8.2397 102.0306 46.5815 0.0000 177.0877 36 E 3.7682 8.1428 120.6795 58.3621 32.5585 178.4930 37 V 3.3513 10.4235 117.5603 63.5294 30.6993 179.2339 38 A 2.9478 6.5560 117.1035 51.3567 22.3500 181.5183 39 D 4.5927 7.0610 103.9300 53.9330 43.2717 183.4278 40 A 3.1265 8.2874 127.5055 52.9994 20.4885 179.3986 41 V 3.1449 7.0167 114.0275 65.3691 32.1052 178.0886 42 E 3.7027 9.7127 118.2487 59.9931 29.9081 179.2842 43 E 4.0464 8.1002 117.2319 60.0193 29.6187 178.8915 44 Q 4.2109 8.4902 118.3441 57.6495 28.9123 175.2213 45 Y 4.1838 9.4334 124.3173 57.6367 40.0230 177.2166 46 D 3.5423 8.1937 121.5894 53.7751 42.2074 177.5569 47 V 3.6149 8.0825 113.9493 60.4529 34.5849 176.9805 48 T 4.4530 7.9644 115.4925 61.7925 69.5584 176.6629 49 V 3.9162 7.4990 115.1302 61.5970 29.6131 176.4020 50 E 4.0385 7.7786 122.4666 57.6369 30.5738 180.2995 51 Q 4.3643 7.1440 123.0145 57.2180 34.9001 173.8301 52 V 5.1822 7.5522 126.2708 64.2386 34.1941 170.4994 53 N 5.3006 7.8391 120.6208 52.1767 43.5073 172.8389 54 T 5.0742 8.0455 108.2951 60.6016 72.1327 172.8138 55 Q 4.4637 8.5068 122.1516 57.5803 33.4409 174.2408 56 N 4.7916 9.2283 119.6910 52.6220 39.1080 176.0452 57 T 3.3531 9.1687 110.4518 61.0752 68.4757 171.7208 58 M 4.3490 8.3212 121.7751 55.1963 31.9726 175.7464 59 D 4.8932 8.7280 133.3801 55.6191 39.5978 176.2848 60 G 3.5945 8.1578 113.1690 44.7825 0.0000 173.6867 61 E 4.2750 7.2620 117.8137 55.0632 30.5271 175.5378 62 K 4.6094 8.3764 120.8163 54.6305 34.8393 174.8174 63 K 4.7654 10.7800 127.4420 55.8323 33.4760 176.0566 64 A 5.1914 8.7058 125.1692 50.5391 23.3939 174.9031 65 V 5.8432 8.4068 117.9555 60.6924 35.7151 174.4684 66 V 4.8558 8.8589 126.5800 59.5856 33.5080 174.5831 67 R 4.2478 8.6775 128.1208 56.5260 30.6097 176.1292 68 L 4.2688 8.4681 123.9251 54.4614 42.3796 176.5880 69 S 4.5093 8.6666 114.9162 58.3551 62.1457 175.0606 70 E 4.0795 8.3711 115.1757 56.6974 27.9295 173.8088 71 D 4.8884 7.2525 118.0069 54.4876 41.0529 178.0294 72 D 4.8733 8.5865 118.8177 52.3903 41.0578 173.8739 73 D 5.0113 8.2796 119.1098 56.0372 46.6103 175.6061 *75 Q 4.0878 7.8929 117.1422 57.5840 28.5676 178.5830 76 E 2.7921 7.3130 116.5546 56.9564 33.6900 177.2239 77 V 3.6790 7.8278 123.4314 64.5664 30.4178 176.0301 78 A 4.6103 7.5688 125.6800 51.6975 18.5677 176.8214 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 8.32 4.75 0.00 3.93 3.93 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 2 W 8.76 4.26 0.00 3.65 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 0.00 0.00 0.00 3 D 8.08 4.64 0.00 1.82 1.54 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 4 V 8.11 4.12 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 0.65 0.00 0.00 0.86 0.00 0.00 5 I 8.73 4.40 1.78 0.00 0.00 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.37 0.81 0.00 0.00 6 K 8.91 4.53 0.00 1.56 1.57 0.00 1.77 0.00 0.00 1.74 0.00 0.00 2.87 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.26 1.38 7.81 7 H 5.29 4.80 0.00 3.30 3.39 0.00 5.50 0.00 0.00 0.00 0.00 6.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 P 0.00 4.55 0.00 2.05 2.16 0.00 4.08 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.03 0.00 9 H 7.98 4.19 0.00 3.07 3.25 0.00 5.61 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 V 7.98 4.25 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 0.76 0.00 0.00 0.97 0.00 0.00 11 T 8.38 4.05 4.23 0.00 0.00 0.00 0.00 0.00 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 12 E 8.10 3.71 0.00 1.99 1.90 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 2.32 2.45 0.00 13 K 8.80 4.37 0.00 1.87 1.77 0.00 1.86 0.00 0.00 1.79 0.00 0.00 3.09 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.54 1.49 7.81 14 A 7.46 4.01 1.24 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 0.00 0.00 0.00 15 M 8.80 3.67 0.00 1.90 2.23 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3.40 2.47 0.00 16 N 9.81 4.13 0.00 3.54 3.19 0.00 0.00 7.15 7.95 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 17 D 9.35 5.33 0.00 2.80 2.87 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 18 M 7.65 4.53 0.00 1.74 1.92 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.29 0.00 19 D 7.58 4.47 0.00 2.31 1.54 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 20 F 12.00 3.27 0.00 3.20 3.28 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 0.00 0.00 0.00 0.00 *22 N 7.33 4.65 0.00 3.03 2.97 0.00 0.00 7.09 7.21 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 23 K 8.49 4.45 0.00 1.94 1.78 0.00 1.96 0.00 0.00 2.41 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.42 1.49 7.81 24 L 7.84 4.63 0.00 2.48 1.73 1.05 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.46 0.00 0.00 0.00 0.00 0.00 0.00 25 Q 7.25 5.93 0.00 1.81 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.56 6.60 0.00 0.00 0.00 0.00 0.00 2.40 2.16 0.00 26 F 8.78 5.09 0.00 2.81 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 27 A 8.20 4.79 0.81 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 0.00 0.00 28 V 9.67 4.05 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 0.64 0.00 0.00 0.97 0.00 0.00 29 D 7.96 4.14 0.00 2.58 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 30 D 9.03 5.08 0.00 2.81 3.14 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 0.00 0.00 0.00 31 R 8.15 4.11 0.00 1.91 1.89 0.00 3.29 0.00 0.00 3.23 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.73 0.00 32 A 8.00 3.38 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 33 S 7.39 4.76 0.00 3.80 3.69 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 34 K 7.60 4.45 0.00 1.83 1.69 0.00 1.76 0.00 0.00 1.80 0.00 0.00 2.93 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.51 1.43 7.81 35 G 8.24 4.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.14 3.77 0.00 2.09 2.10 0.00 0.00 0.00 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 2.33 0.00 37 V 10.42 3.35 2.18 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 0.67 0.00 0.00 0.88 0.00 0.00 38 A 6.56 2.95 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 39 D 7.06 4.59 0.00 3.04 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 A 8.29 3.13 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 V 7.02 3.14 2.19 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 0.86 0.00 0.00 0.71 0.00 0.00 42 E 9.71 3.70 0.00 2.04 1.88 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 2.32 2.37 0.00 43 E 8.10 4.05 0.00 2.09 2.00 0.00 0.00 0.00 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 2.44 0.00 44 Q 8.49 4.21 0.00 2.01 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.82 0.00 0.00 0.00 0.00 0.00 2.44 2.60 0.00 45 Y 9.43 4.18 0.00 3.00 2.87 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 46 D 8.19 3.54 0.00 2.65 2.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 8.08 3.61 2.38 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 0.77 0.00 0.00 1.13 0.00 0.00 48 T 7.96 4.45 4.25 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 1.22 0.00 0.00 49 V 7.50 3.92 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 0.77 0.00 0.00 0.91 0.00 0.00 50 E 7.78 4.04 0.00 2.05 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.27 2.37 0.00 51 Q 7.14 4.36 0.00 1.94 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 7.15 0.00 0.00 0.00 0.00 0.00 2.37 2.30 0.00 52 V 7.55 5.18 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 0.88 0.00 0.00 0.90 0.00 0.00 53 N 7.84 5.30 0.00 2.67 2.67 0.00 0.00 6.31 7.05 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 54 T 8.05 5.07 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 1.20 0.00 0.00 55 Q 8.51 4.46 0.00 2.07 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.52 0.00 0.00 0.00 0.00 0.00 2.09 2.15 0.00 56 N 9.23 4.79 0.00 2.70 2.34 0.00 0.00 7.17 7.54 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 57 T 9.17 3.35 4.54 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 1.20 0.00 0.00 58 M 8.32 4.35 0.00 2.01 2.07 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.58 0.00 59 D 8.73 4.89 0.00 2.79 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 60 G 8.16 3.59 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 0.00 0.00 0.00 61 E 7.26 4.27 0.00 2.29 2.03 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 2.45 2.25 0.00 62 K 8.38 4.61 0.00 1.73 2.17 0.00 1.63 0.00 0.00 2.02 0.00 0.00 3.35 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.39 1.43 7.81 63 K 10.78 4.77 0.00 1.78 1.71 0.00 1.63 0.00 0.00 1.62 0.00 0.00 2.75 0.00 0.00 2.76 0.00 0.00 0.00 0.00 1.32 1.32 7.81 64 A 8.71 5.19 1.17 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 0.00 0.00 65 V 8.41 5.84 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 0.95 0.00 0.00 1.07 0.00 0.00 66 V 8.86 4.86 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 1.01 0.00 0.00 0.75 0.00 0.00 67 R 8.68 4.25 0.00 1.89 1.85 0.00 3.31 0.00 0.00 3.24 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.72 0.00 68 L 8.47 4.27 0.00 1.62 1.64 1.12 1.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 69 S 8.67 4.51 0.00 4.31 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 70 E 8.37 4.08 0.00 2.19 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 0.00 2.22 2.30 0.00 71 D 7.25 4.89 0.00 2.81 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 0.00 0.00 0.00 72 D 8.59 4.87 0.00 2.87 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 73 D 8.28 5.01 0.00 2.69 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 *75 Q 7.89 4.09 0.00 2.85 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.35 0.00 0.00 0.00 0.00 0.00 2.30 2.45 0.00 76 E 7.31 2.79 0.00 1.97 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 0.00 2.18 2.21 0.00 77 V 7.83 3.68 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 0.82 0.00 0.00 0.91 0.00 0.00 78 A 7.57 4.61 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.