NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4201 8.1927 115.4111 57.5972 64.7078 174.0230 2 E 3.6234 8.6817 120.5721 58.7252 29.0443 177.2338 3 L 3.9031 8.6805 121.2800 58.2792 42.6660 177.8508 4 D 4.3372 8.4037 118.9383 57.5446 39.4983 178.8695 5 A 3.9928 7.8407 120.4654 55.1906 18.2557 179.5911 6 K 4.1490 7.7668 115.5147 58.8099 32.4570 178.9817 7 L 4.1434 8.1401 121.4863 57.8846 42.0512 178.5295 8 N 4.8647 8.7125 118.2480 55.5957 38.2763 177.1117 9 K 4.2929 7.4012 118.2301 58.1320 32.1982 178.3352 10 L 4.3769 7.5800 118.6620 54.7487 41.9981 177.3490 11 G 4.0755 8.1704 106.4855 45.0553 0.0000 173.2835 12 V 4.1935 7.7946 120.2681 60.8305 32.8415 174.5648 13 D 5.3583 8.4181 125.5274 51.7746 42.1233 175.3453 14 R 4.6281 7.9063 116.0710 55.6327 31.3858 175.6798 15 I 4.1951 8.4906 118.5387 61.2451 39.0470 176.5334 16 A 5.0715 8.4314 126.9634 51.0565 20.3011 174.6608 17 I 4.5524 8.8659 121.4315 59.7896 40.5309 174.5352 18 S 5.0704 8.6297 120.1003 55.4060 64.7614 171.5110 19 P 4.8438 0.0000 0.0000 63.5313 31.9537 175.0705 20 Y 5.1158 7.2355 114.2821 56.8668 41.0658 175.7976 21 K 3.9083 8.3992 123.8648 57.2370 32.8622 176.2008 22 Q 3.9655 9.0007 132.8294 56.8727 28.7090 173.9270 23 W 4.6735 7.5661 115.8829 57.0380 29.6535 175.9530 24 T 4.5287 8.5104 112.5780 60.9612 69.7742 173.4382 25 R 4.6414 8.1146 117.6610 55.2018 32.7883 174.0352 26 G 4.1315 9.0297 106.7700 43.4219 0.0000 172.6193 27 Y 4.4687 8.3619 121.0024 59.6240 38.9543 176.3578 28 M 3.1030 8.4886 126.1731 55.0219 30.1184 177.0064 29 E 4.0492 7.9694 119.2334 55.1794 30.1359 174.8408 30 P 4.1766 0.0000 0.0000 64.3011 31.7379 176.7511 31 G 3.9568 8.8117 108.7864 45.2211 0.0000 173.4368 32 N 4.4627 7.3251 116.8367 52.9370 39.3996 174.5659 33 I 4.0786 8.5403 123.8649 60.3857 38.1207 174.8163 34 G 4.0882 8.2029 110.3634 44.3141 0.0000 172.9156 35 N 5.1121 8.4709 110.9493 52.8594 40.1913 174.6485 36 G 4.2588 8.1206 109.1164 43.9759 0.0000 171.9698 37 Y 4.9280 7.5467 115.5428 55.4713 40.9940 174.0714 38 V 4.4235 8.3418 119.0722 61.2838 34.0881 174.2251 39 T 4.6230 8.2789 120.2429 60.6103 70.2750 171.4556 40 G 4.1102 7.8700 109.8190 45.0130 0.0000 171.8295 41 L 4.7282 8.3537 118.4362 52.5999 44.3197 176.2907 42 K 4.5677 8.5354 123.6356 54.6208 34.9665 175.6833 43 V 4.4635 8.2602 118.5451 60.0074 35.1616 174.1601 44 D 4.7347 8.4082 122.6315 53.3388 44.8362 174.2850 45 A 4.7907 8.1523 122.5564 51.2818 22.7367 176.6990 46 G 3.9860 8.0967 107.8254 45.4921 0.0000 172.8551 47 V 4.4844 8.0380 113.5200 60.3774 35.6433 173.1973 48 R 4.5665 8.2174 123.4363 56.0911 33.2507 174.6421 49 D 4.5086 8.7494 120.4429 53.6011 42.6427 172.8571 50 K 4.8061 7.2474 128.4420 50.3880 34.3111 172.9522 51 S 5.7671 8.6526 126.7386 59.4262 61.1041 177.7338 *63 D 4.5712 7.3413 120.5463 54.0355 41.9923 176.8129 64 R 4.1815 8.8238 127.2483 58.3412 31.1238 177.3249 65 A 4.2350 8.0663 121.5564 53.6479 18.6213 179.1702 66 E 3.7434 7.7956 116.8808 59.4912 29.8739 179.8492 67 T 4.0460 8.0258 108.3282 62.4419 68.7543 173.5225 68 K 4.4945 7.8433 123.4397 55.8645 35.4315 178.1743 69 N 3.9861 9.2554 122.4904 54.3010 37.4845 176.7536 70 A 4.2062 9.1753 126.9960 52.3494 19.4039 177.7419 71 Y 4.3649 8.6898 125.4246 57.2724 39.6938 175.7439 72 I 4.4957 7.8182 122.5462 59.8913 37.8157 175.4826 73 G 2.7159 5.9210 107.9954 46.0583 0.0000 172.4230 74 Q 3.4090 8.1122 115.5681 56.7692 26.3631 173.9716 75 I 4.2442 7.4973 116.2024 59.7727 39.1100 175.6846 76 N 4.6245 8.3474 121.0860 52.0330 38.3026 174.7954 77 M 4.2539 8.2981 123.3955 55.1176 33.1948 175.5454 78 T 4.5492 8.1411 120.7551 61.9178 71.2482 173.9189 79 T 4.1755 8.4890 123.3944 62.8819 69.4391 174.0086 80 A 4.7879 8.3871 127.8105 50.2719 21.8379 176.1635 81 S 4.2423 8.4873 115.5869 58.4639 63.2773 173.8969 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 4.42 0.00 4.01 4.08 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 0.00 0.00 0.00 0.00 2 E 8.68 3.62 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 2.39 2.36 0.00 3 L 8.68 3.90 0.00 1.78 1.63 0.91 1.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 4 D 8.40 4.34 0.00 2.79 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 5 A 7.84 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 6 K 7.77 4.15 0.00 1.87 1.87 0.00 1.69 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.58 7.81 7 L 8.14 4.14 0.00 2.08 1.69 0.90 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.71 4.86 0.00 2.75 2.84 0.00 0.00 6.75 7.68 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 9 K 7.40 4.29 0.00 1.87 1.86 0.00 1.68 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.47 1.63 7.81 10 L 7.58 4.38 0.00 1.77 1.71 0.91 0.80 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 11 G 8.17 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 V 7.79 4.19 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 0.98 0.00 0.00 0.91 0.00 0.00 13 D 8.42 5.36 0.00 2.75 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 14 R 7.91 4.63 0.00 1.70 1.80 0.00 3.11 0.00 0.00 3.13 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 1.56 0.00 15 I 8.49 4.20 1.95 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 1.16 1.00 0.92 0.00 0.00 16 A 8.43 5.07 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 17 I 8.87 4.55 1.88 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 1.12 1.23 0.92 0.00 0.00 18 S 8.63 5.07 0.00 3.81 3.72 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 19 P 0.00 4.84 0.00 2.26 2.11 0.00 3.51 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 2.06 0.00 20 Y 7.24 5.12 0.00 3.03 2.84 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 21 K 8.40 3.91 0.00 1.54 1.36 0.00 1.70 0.00 0.00 1.54 0.00 0.00 2.94 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.22 1.28 7.81 22 Q 9.00 3.97 0.00 2.04 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.71 0.00 0.00 0.00 0.00 0.00 2.29 2.36 0.00 23 W 7.57 4.67 0.00 3.72 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 T 8.51 4.53 4.32 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 1.29 0.00 0.00 25 R 8.11 4.64 0.00 2.12 1.95 0.00 2.38 0.00 0.00 2.88 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.64 0.00 26 G 9.03 4.13 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 Y 8.36 4.47 0.00 2.87 2.92 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 28 M 8.49 3.10 0.00 1.96 2.23 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 1.44 1.86 0.00 29 E 7.97 4.05 0.00 2.11 1.84 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 2.31 2.23 0.00 30 P 0.00 4.18 0.00 2.16 2.04 0.00 3.72 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 31 G 8.81 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 0.00 0.00 0.00 32 N 7.33 4.46 0.00 2.78 2.76 0.00 0.00 6.91 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 33 I 8.54 4.08 1.87 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 1.23 1.05 0.91 0.00 0.00 34 G 8.20 4.09 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 0.00 0.00 0.00 35 N 8.47 5.11 0.00 2.88 2.81 0.00 0.00 6.75 7.53 0.00 0.00 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 G 8.12 4.26 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 0.00 37 Y 7.55 4.93 0.00 2.73 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 V 8.34 4.42 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 0.86 0.00 0.00 0.97 0.00 0.00 39 T 8.28 4.62 4.20 0.00 0.00 0.00 0.00 0.00 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 40 G 7.87 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.35 4.73 0.00 1.58 1.55 0.92 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 42 K 8.54 4.57 0.00 1.64 1.62 0.00 1.73 0.00 0.00 1.81 0.00 0.00 2.95 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.31 1.38 7.81 43 V 8.26 4.46 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 0.78 0.00 0.00 0.93 0.00 0.00 44 D 8.41 4.73 0.00 2.61 2.51 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 45 A 8.15 4.79 1.18 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 0.00 0.00 46 G 8.10 3.99 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 0.00 0.00 0.00 47 V 8.04 4.48 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 0.68 0.00 0.00 0.93 0.00 0.00 48 R 8.22 4.57 0.00 1.70 1.76 0.00 3.21 0.00 0.00 3.26 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.62 0.00 49 D 8.75 4.51 0.00 2.68 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 0.00 0.00 0.00 0.00 50 K 7.25 4.81 0.00 1.80 1.63 0.00 1.89 0.00 0.00 1.74 0.00 0.00 2.75 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.35 1.06 7.81 51 S 8.65 5.77 0.00 3.73 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 *63 D 7.34 4.57 0.00 2.79 2.54 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 64 R 8.82 4.18 0.00 1.77 1.99 0.00 3.25 0.00 0.00 4.01 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.56 0.00 65 A 8.07 4.23 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 66 E 7.80 3.74 0.00 2.04 1.89 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 2.25 2.37 0.00 67 T 8.03 4.05 4.35 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 1.23 0.00 0.00 68 K 7.84 4.49 0.00 1.82 1.75 0.00 1.85 0.00 0.00 1.72 0.00 0.00 3.08 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.40 1.46 7.81 69 N 9.26 3.99 0.00 3.10 2.43 0.00 0.00 6.94 7.35 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 70 A 9.18 4.21 1.28 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 0.00 0.00 71 Y 8.69 4.36 0.00 2.87 2.83 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 72 I 7.82 4.50 1.78 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 1.26 0.70 0.89 0.00 0.00 73 G 5.92 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 0.00 0.00 0.00 74 Q 8.11 3.41 0.00 2.16 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.74 0.00 0.00 0.00 0.00 0.00 2.27 2.46 0.00 75 I 7.50 4.24 1.94 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.36 0.84 0.00 0.00 76 N 8.35 4.62 0.00 2.66 2.76 0.00 0.00 6.92 7.66 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 77 M 8.30 4.25 0.00 1.95 1.91 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 2.53 2.52 0.00 78 T 8.14 4.55 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 79 T 8.49 4.18 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 1.20 0.00 0.00 80 A 8.39 4.79 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 81 S 8.49 4.24 0.00 3.92 3.77 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 * Residues marked with a * may have inaccurate shift predictions.