NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 L 4.2495 8.0427 122.7458 55.0110 43.9712 174.7476 2 Q 4.7784 8.4050 127.3928 52.8000 30.8827 172.6163 3 I 4.6959 8.9786 120.1379 59.0276 42.1125 173.5341 4 F 5.4136 8.7261 121.0794 55.7595 42.2360 174.8359 5 V 4.8697 8.9474 121.7293 61.1481 34.6339 174.1650 6 K 5.0200 8.9069 127.9757 54.9961 34.0970 177.1303 7 T 4.6647 8.6168 115.8749 60.7060 69.9428 175.2352 8 L 4.1054 8.3746 120.5187 56.9264 41.5966 178.1225 9 T 4.2333 7.7406 107.4355 61.2774 69.2441 175.7746 10 G 3.9211 8.2212 111.2445 44.9895 0.0000 173.8659 11 K 3.9402 7.5511 120.6737 56.8135 32.6643 175.3575 12 T 4.8223 8.3827 122.8059 62.7285 69.6184 174.0325 13 I 4.4671 9.2170 128.1935 60.1810 39.4217 174.7404 14 T 5.0732 8.5642 122.7994 61.8500 70.5465 173.7166 15 L 4.8152 8.7303 125.8477 52.7695 45.6930 174.8972 16 E 4.9820 8.6707 122.8166 54.7810 31.1019 175.1677 17 V 4.6971 8.5290 119.1391 59.9783 36.4848 174.3130 18 E 4.7829 9.1062 120.9040 53.9409 31.8206 176.2292 19 P 4.1952 0.0000 0.0000 65.5037 31.4879 177.8274 20 S 4.5819 7.8180 112.5010 57.9268 63.3084 173.7167 21 D 4.4146 7.9045 122.0687 55.0480 41.2881 176.7259 22 T 4.7109 8.2257 113.2920 61.2930 71.2480 175.9543 23 I 3.7467 8.4809 122.9516 64.3349 37.1411 178.4688 24 E 3.9193 8.2769 120.3918 59.4319 29.6004 178.6283 25 N 4.3503 8.3318 116.5355 56.3062 38.4823 177.6146 26 V 3.5958 7.7196 119.6140 65.8847 31.5456 178.1933 27 K 4.3260 8.6411 119.6971 58.9431 31.8868 179.1636 28 A 3.9864 7.9387 120.5912 54.9989 18.3185 179.8859 29 K 3.9471 7.9715 116.6439 59.6347 32.1163 179.6535 30 I 3.7057 8.0110 120.3347 64.2939 36.7794 178.1982 31 Q 4.1455 8.0101 120.9163 58.8746 28.9811 177.8800 32 D 4.4982 7.9665 118.5371 57.3368 40.8962 178.6648 33 K 4.2170 7.9091 118.1036 59.3658 32.1313 176.6263 34 E 4.3347 8.2195 115.0307 57.1284 32.9205 175.3137 *36 I 3.9066 7.4014 115.9417 60.5009 38.9448 173.8001 37 P 4.4047 0.0000 0.0000 61.7740 32.0885 175.5985 38 P 4.2359 0.0000 0.0000 65.7422 31.3715 177.7842 39 D 4.5673 8.0332 114.9395 54.7886 39.6735 176.5658 40 Q 4.3803 7.9260 118.0879 56.0692 29.6230 175.5041 41 Q 4.2418 7.9919 119.2898 55.0441 29.7428 174.4976 42 R 4.7496 8.5321 122.6552 54.5669 32.9457 173.7868 43 L 5.3427 8.5177 125.9996 53.0897 44.8244 175.4647 44 I 5.0464 8.6682 122.8181 59.4471 41.1379 174.1794 45 F 5.0515 8.7480 127.8688 56.5363 42.2149 174.8155 46 A 3.3949 9.1835 129.7034 53.2451 15.7504 177.5800 47 G 3.8524 8.2307 105.1996 46.7873 0.0000 173.7894 48 K 4.4945 7.7794 120.0362 54.1021 33.7637 175.3432 49 Q 4.5535 8.5841 125.5978 56.0799 29.6007 175.0227 50 L 4.0707 8.4341 127.0593 53.7589 43.1393 175.8809 51 E 4.6318 9.1180 122.9344 54.7056 31.4874 176.8276 52 D 4.3637 9.1196 123.9769 57.6055 41.0248 178.6383 53 G 3.8540 8.0163 104.2379 46.1288 0.0000 173.4850 54 R 4.4476 7.9572 120.1185 55.0751 32.0279 175.4280 55 T 5.0536 8.5219 109.5910 59.7511 71.2094 175.7672 56 L 4.1007 8.6134 123.0221 58.1067 42.0133 180.3456 57 S 4.1818 8.0844 112.8346 61.1439 63.1156 176.1826 58 D 4.2086 7.6464 120.0063 56.7632 40.6331 176.6753 59 Y 4.5884 7.9753 114.8510 56.8307 38.2350 175.1444 60 N 4.4120 7.8451 117.1731 54.4285 38.0430 174.0706 61 I 3.5046 7.0035 114.4705 60.3262 37.9059 175.5687 62 Q 4.5870 8.5897 122.5951 53.2137 31.7812 174.1420 63 K 3.7469 8.5833 115.7839 58.9173 32.2203 176.0691 64 E 3.7346 9.0888 121.2772 57.0196 27.8782 174.7848 65 S 4.5425 8.0061 115.4998 59.4053 64.2603 173.3929 66 T 5.1353 8.7358 118.4157 62.0576 70.6173 173.6585 67 L 5.0008 9.0650 126.9196 53.7351 44.5142 175.1848 68 H 5.2803 8.9471 118.6969 53.9476 31.7926 173.3603 69 L 4.7893 8.6828 123.6373 54.7534 42.2423 176.6749 70 V 4.6044 8.3992 115.5799 59.1163 36.3372 175.8012 71 L 4.1516 8.3956 120.2467 55.3140 41.5284 177.4153 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 L 8.04 4.25 0.00 1.70 1.67 0.84 0.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 2 Q 8.40 4.78 0.00 2.13 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.62 0.00 0.00 0.00 0.00 0.00 1.83 2.33 0.00 3 I 8.98 4.70 1.73 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 0.48 0.76 0.00 0.00 4 F 8.73 5.41 0.00 3.07 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 5 V 8.95 4.87 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 0.99 0.00 0.00 0.93 0.00 0.00 6 K 8.91 5.02 0.00 1.55 1.70 0.00 1.61 0.00 0.00 1.71 0.00 0.00 2.85 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.36 1.34 7.81 7 T 8.62 4.66 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 8 L 8.37 4.11 0.00 1.67 1.78 0.93 0.82 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 9 T 7.74 4.23 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 10 G 8.22 3.92 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 0.00 0.00 0.00 11 K 7.55 3.94 0.00 1.86 1.71 0.00 1.63 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.42 7.81 12 T 8.38 4.82 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 1.23 0.00 0.00 13 I 9.22 4.47 1.90 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 1.41 0.79 0.93 0.00 0.00 14 T 8.56 5.07 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 1.16 0.00 0.00 15 L 8.73 4.82 0.00 1.46 1.46 0.89 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.67 4.98 0.00 1.89 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 2.17 2.33 0.00 17 V 8.53 4.70 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 0.69 0.00 0.00 0.92 0.00 0.00 18 E 9.11 4.78 0.00 1.88 1.81 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 2.21 2.20 0.00 19 P 0.00 4.20 0.00 2.19 2.28 0.00 3.65 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.97 0.00 20 S 7.82 4.58 0.00 3.86 3.90 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 21 D 7.90 4.41 0.00 2.85 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 22 T 8.23 4.71 4.45 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 1.22 0.00 0.00 23 I 8.48 3.75 2.19 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 1.79 1.08 0.91 0.00 0.00 24 E 8.28 3.92 0.00 2.27 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 2.31 2.40 0.00 25 N 8.33 4.35 0.00 2.95 2.84 0.00 0.00 6.70 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 26 V 7.72 3.60 2.23 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 1.08 0.00 0.00 0.93 0.00 0.00 27 K 8.64 4.33 0.00 2.00 1.85 0.00 1.81 0.00 0.00 1.89 0.00 0.00 3.07 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.64 1.48 7.81 28 A 7.94 3.99 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 K 7.97 3.95 0.00 2.00 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.60 7.81 30 I 8.01 3.71 2.14 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.77 0.91 0.00 0.00 31 Q 8.01 4.15 0.00 2.18 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.97 0.00 0.00 0.00 0.00 0.00 2.37 2.37 0.00 32 D 7.97 4.50 0.00 2.84 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 33 K 7.91 4.22 0.00 1.92 1.87 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.19 0.00 0.00 0.00 0.00 1.57 1.62 7.81 34 E 8.22 4.33 0.00 2.03 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.39 0.00 *36 I 7.40 3.91 1.87 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 1.42 1.16 0.91 0.00 0.00 37 P 0.00 4.40 0.00 2.18 1.97 0.00 3.62 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 2.11 2.11 0.00 38 P 0.00 4.24 0.00 2.17 2.12 0.00 3.59 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 2.12 2.09 0.00 39 D 8.03 4.57 0.00 2.77 2.79 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 0.00 0.00 0.00 40 Q 7.93 4.38 0.00 2.16 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.82 0.00 0.00 0.00 0.00 0.00 2.32 2.46 0.00 41 Q 7.99 4.24 0.00 2.24 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.74 0.00 0.00 0.00 0.00 0.00 2.36 2.52 0.00 42 R 8.53 4.75 0.00 1.84 1.95 0.00 3.14 0.00 0.00 3.52 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 43 L 8.52 5.34 0.00 1.58 1.50 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.67 5.05 1.90 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 1.12 1.00 0.98 0.00 0.00 45 F 8.75 5.05 0.00 3.02 2.81 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 46 A 9.18 3.39 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.23 3.85 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 0.00 0.00 0.00 48 K 7.78 4.49 0.00 1.94 1.78 0.00 1.87 0.00 0.00 1.68 0.00 0.00 3.13 0.00 0.00 3.23 0.00 0.00 0.00 0.00 1.41 1.60 7.81 49 Q 8.58 4.55 0.00 2.06 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.83 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 50 L 8.43 4.07 0.00 1.41 1.26 0.75 -0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.12 4.63 0.00 2.07 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 2.31 2.38 0.00 52 D 9.12 4.36 0.00 2.75 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 53 G 8.02 3.85 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 0.00 0.00 0.00 54 R 7.96 4.45 0.00 2.23 1.86 0.00 3.12 0.00 0.00 3.23 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.75 0.00 55 T 8.52 5.05 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 1.24 0.00 0.00 56 L 8.61 4.10 0.00 1.92 1.72 0.86 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.08 4.18 0.00 4.01 4.19 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 58 D 7.65 4.21 0.00 2.43 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 59 Y 7.98 4.59 0.00 3.26 3.07 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 0.00 0.00 0.00 60 N 7.85 4.41 0.00 2.93 3.02 0.00 0.00 7.14 7.99 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 61 I 7.00 3.50 1.78 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.06 0.55 0.00 0.00 62 Q 8.59 4.59 0.00 2.16 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 6.85 0.00 0.00 0.00 0.00 0.00 2.28 2.29 0.00 63 K 8.58 3.75 0.00 1.86 1.90 0.00 1.72 0.00 0.00 1.71 0.00 0.00 2.87 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.43 1.52 7.81 64 E 9.09 3.73 0.00 2.24 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.32 0.00 65 S 8.01 4.54 0.00 3.65 3.70 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 66 T 8.74 5.14 4.38 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 1.21 0.00 0.00 67 L 9.07 5.00 0.00 1.58 1.60 0.86 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.95 5.28 0.00 3.07 3.20 0.00 5.61 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.68 4.79 0.00 1.66 1.61 0.93 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.40 4.60 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 0.69 0.00 0.00 0.97 0.00 0.00 71 L 8.40 4.15 0.00 1.63 1.58 0.92 0.81 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 * Residues marked with a * may have inaccurate shift predictions.