NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.2172 8.1227 123.5855 52.1730 20.2379 178.4442 *6 Q 4.2710 8.1945 122.7991 57.5082 30.7048 175.2034 7 D 4.6254 7.9306 115.1694 54.4941 41.4609 176.5381 8 F 4.2178 8.0629 122.2159 57.9176 39.9272 174.2727 9 R 4.1766 6.6154 126.3527 53.3805 31.7411 174.1309 10 P 4.4387 0.0000 0.0000 61.8888 32.6520 177.8968 11 G 3.9489 7.7496 106.7037 45.6909 0.0000 171.1420 12 V 4.7829 8.1354 121.6068 62.6684 32.9073 176.2156 13 Y 5.2516 9.6831 125.1264 56.2678 42.1758 174.3914 14 R 4.8568 9.1298 123.7979 54.7741 31.9049 175.0847 15 H 4.3488 9.3114 127.7389 55.7812 30.6594 175.8820 16 Y 4.0388 7.9104 122.2489 59.3239 37.7132 177.2904 17 K 4.0372 6.9235 118.2169 56.0247 32.5101 176.3676 18 G 4.0477 7.9937 108.7121 45.7532 0.0000 174.5794 19 D 4.4745 7.8374 118.4856 54.2143 42.5485 175.3232 20 H 5.5619 8.5575 117.3010 54.8031 31.7299 173.4177 21 Y 5.4509 9.4867 117.9656 56.5180 43.1196 174.1400 22 L 5.2830 9.5974 124.1466 53.5567 44.2345 175.1571 23 A 4.8766 9.6255 130.4536 51.5700 19.0673 177.8105 24 L 4.1703 9.3746 124.2714 55.3668 42.9077 177.7868 25 G 4.0692 7.4835 105.3903 45.1997 0.0000 170.6364 26 L 4.7530 7.7409 118.7409 53.8013 43.2954 176.3577 27 A 4.6299 8.6609 121.9280 50.6353 23.3411 174.9815 28 R 4.8553 8.3278 119.6814 54.3473 31.6547 175.7194 29 A 4.0353 8.8741 129.9594 51.8841 18.7615 177.5437 30 D 4.2554 8.9774 123.1537 57.5555 41.6935 177.4991 31 E 4.1150 8.3245 117.3711 59.0328 29.5357 177.7451 32 T 4.2957 7.7379 105.4259 60.7090 70.0676 174.3372 33 D 4.4845 8.2840 120.9373 55.3383 39.0474 173.2836 34 E 4.4658 7.6419 118.2071 55.4508 31.7505 175.6399 35 V 4.3330 8.1253 122.3804 62.4433 32.8819 175.2492 36 V 4.8075 8.9343 120.6655 59.4864 36.2503 174.4639 37 V 3.8392 8.6591 123.1869 61.3715 33.2636 174.6652 38 V 4.8132 8.1464 128.2245 61.5643 32.8825 174.1000 39 Y 5.5660 8.6536 125.2179 55.9898 41.5700 174.3854 40 T 5.0502 9.2089 117.1642 61.6776 72.0747 173.8658 41 R 4.4363 8.5182 121.7156 55.3255 30.6151 176.5900 42 L 4.9833 7.7223 120.4474 53.3595 40.7740 175.4827 43 Y 4.6761 6.9504 113.7644 55.6809 40.7661 174.1814 44 A 4.0825 8.6040 124.6731 52.2645 19.0447 177.0513 45 R 4.4045 7.8336 120.3309 55.4199 32.8254 173.9894 46 A 4.1533 8.3809 125.0779 52.3394 19.3150 177.4904 47 G 3.8033 8.4475 105.2839 43.9877 0.0000 172.9314 48 L 4.0862 8.0841 118.9955 54.2612 41.9820 176.6109 49 P 4.4546 0.0000 0.0000 63.1942 31.4681 176.0989 *51 S 4.4971 8.1671 115.2278 59.6344 64.7252 172.8605 52 T 5.6793 8.0281 109.7702 59.2311 71.6988 173.2647 53 R 4.7788 8.4475 122.5405 54.5864 34.1031 173.8302 54 L 4.2538 8.8399 125.0340 55.5614 42.3281 177.9965 55 L 3.7073 8.8242 125.3767 58.2806 41.8332 179.7432 56 R 3.9617 7.8924 114.2427 59.0369 29.7042 178.3861 57 I 4.0221 7.6238 120.3237 63.7490 37.2009 177.5755 58 W 4.3307 8.2785 128.4206 60.6368 30.5801 177.0603 59 N 4.8300 8.4729 113.3977 53.4924 38.8639 175.2917 60 E 4.2996 7.7427 121.1946 56.7152 30.8872 176.1366 61 T 4.8374 8.3080 118.2632 62.6267 70.4743 174.5594 62 V 4.3792 8.6272 116.8886 59.5662 36.3884 174.4785 63 D 5.0343 8.6335 121.5363 51.7857 42.8942 174.8939 64 T 4.4671 8.1295 123.6929 61.5556 69.4711 176.2661 65 G 3.9353 8.1307 113.9230 46.0073 0.0000 173.7093 66 A 4.4647 7.9140 118.7335 51.3281 20.1330 176.9065 67 G 3.8725 8.1190 104.0754 44.4892 0.0000 171.5702 68 P 4.5709 0.0000 0.0000 62.6959 31.9386 176.0676 69 Q 4.6516 8.5658 118.6455 54.3701 32.1190 171.9110 70 P 4.5439 0.0000 0.0000 62.8575 31.7498 176.6484 71 R 3.9552 8.7250 123.8242 58.8274 31.2534 176.2575 72 F 4.9370 7.9041 116.2388 55.4800 42.0785 174.3163 73 A 4.8271 9.1204 126.9897 50.1628 20.7565 175.3647 74 Y 3.5453 8.7833 124.8922 57.5016 39.3571 175.8187 75 V 3.9978 7.9372 118.4990 60.7692 33.6490 175.7256 76 G 3.4871 5.9693 105.2609 44.7916 0.0000 175.1864 77 H 4.8287 8.5597 119.4901 55.4625 29.9714 173.9175 78 V 4.5449 7.4045 111.9984 59.5879 35.0975 174.8390 79 T 4.4425 8.0269 111.5298 59.1219 70.7194 172.8112 80 P 4.3889 0.0000 0.0000 62.4897 32.2056 176.0255 81 E 4.1013 8.5020 118.8839 56.5525 29.5853 176.2247 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 4 A 8.12 4.22 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 *6 Q 8.19 4.27 0.00 2.06 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.73 6.88 0.00 0.00 0.00 0.00 0.00 2.25 2.40 0.00 7 D 7.93 4.63 0.00 2.88 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 8 F 8.06 4.22 0.00 2.90 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 9 R 6.62 4.18 0.00 0.80 1.05 0.00 3.01 0.00 0.00 2.70 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.23 0.00 10 P 0.00 4.44 0.00 2.14 2.23 0.00 3.71 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.38 0.00 11 G 7.75 3.95 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 0.00 0.00 0.00 12 V 8.14 4.78 2.11 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 1.17 0.00 0.00 1.04 0.00 0.00 13 Y 9.68 5.25 0.00 3.33 3.11 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 14 R 9.13 4.86 0.00 1.80 1.79 0.00 3.05 0.00 0.00 3.09 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.25 0.00 15 H 9.31 4.35 0.00 3.13 3.23 0.00 5.65 0.00 0.00 0.00 0.00 6.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 Y 7.91 4.04 0.00 3.04 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 17 K 6.92 4.04 0.00 1.51 1.68 0.00 1.54 0.00 0.00 1.50 0.00 0.00 2.92 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.13 0.40 7.81 18 G 7.99 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 D 7.84 4.47 0.00 2.32 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 0.00 0.00 0.00 20 H 8.56 5.56 0.00 3.10 3.29 0.00 5.56 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 Y 9.49 5.45 0.00 3.29 3.37 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 22 L 9.60 5.28 0.00 1.87 1.72 1.08 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 23 A 9.63 4.88 1.41 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 0.00 0.00 0.00 0.00 0.00 24 L 9.37 4.17 0.00 1.56 1.78 0.95 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 25 G 7.48 4.07 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 0.00 0.00 0.00 26 L 7.74 4.75 0.00 1.42 1.39 0.81 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 27 A 8.66 4.63 1.11 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 28 R 8.33 4.86 0.00 1.76 1.80 0.00 3.30 0.00 0.00 3.22 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.64 0.00 29 A 8.87 4.04 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 30 D 8.98 4.26 0.00 2.61 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 31 E 8.32 4.11 0.00 1.97 1.99 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 2.31 2.35 0.00 32 T 7.74 4.30 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 33 D 8.28 4.48 0.00 2.80 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 34 E 7.64 4.47 0.00 1.86 1.82 0.00 0.00 0.00 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 2.23 0.00 35 V 8.13 4.33 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 0.83 0.00 0.00 0.87 0.00 0.00 36 V 8.93 4.81 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 0.60 0.00 0.00 0.91 0.00 0.00 37 V 8.66 3.84 1.19 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 -0.44 0.00 0.00 -0.40 0.00 0.00 38 V 8.15 4.81 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 0.96 0.00 0.00 0.86 0.00 0.00 39 Y 8.65 5.57 0.00 3.26 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 T 9.21 5.05 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 41 R 8.52 4.44 0.00 1.00 1.98 0.00 2.21 0.00 0.00 2.98 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.23 0.00 42 L 7.72 4.98 0.00 1.71 1.71 1.04 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 43 Y 6.95 4.68 0.00 2.98 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 44 A 8.60 4.08 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.83 4.40 0.00 1.78 1.63 0.00 3.53 0.00 0.00 3.31 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.66 0.00 46 A 8.38 4.15 1.25 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 0.00 0.00 0.00 47 G 8.45 3.80 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 0.00 0.00 0.00 48 L 8.08 4.09 0.00 1.62 1.60 0.90 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 49 P 0.00 4.45 0.00 2.07 2.20 0.00 3.69 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.96 0.00 *51 S 8.17 4.50 0.00 2.72 3.54 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 52 T 8.03 5.68 4.21 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 1.15 0.00 0.00 53 R 8.45 4.78 0.00 2.22 1.96 0.00 3.46 0.00 0.00 3.61 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.81 0.00 54 L 8.84 4.25 0.00 1.67 1.61 0.94 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 55 L 8.82 3.71 0.00 1.48 1.53 0.45 0.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 56 R 7.89 3.96 0.00 2.02 2.06 0.00 3.09 0.00 0.00 3.23 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.74 0.00 57 I 7.62 4.02 2.09 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.23 1.06 0.00 0.00 58 W 8.28 4.33 0.00 3.25 3.10 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 0.00 0.00 0.00 59 N 8.47 4.83 0.00 2.95 2.96 0.00 0.00 7.10 8.12 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 60 E 7.74 4.30 0.00 2.08 1.87 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 2.36 2.68 0.00 61 T 8.31 4.84 4.21 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 1.21 0.00 0.00 62 V 8.63 4.38 1.52 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 0.43 0.00 0.00 0.20 0.00 0.00 63 D 8.63 5.03 0.00 2.55 2.46 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 64 T 8.13 4.47 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 1.16 0.00 0.00 65 G 8.13 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 0.00 0.00 0.00 66 A 7.91 4.46 1.20 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 0.00 0.00 0.00 67 G 8.12 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 0.00 0.00 0.00 68 P 0.00 4.57 0.00 2.02 1.95 0.00 3.70 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 2.00 2.19 0.00 69 Q 8.57 4.65 0.00 2.04 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.97 0.00 0.00 0.00 0.00 0.00 2.23 2.19 0.00 70 P 0.00 4.54 0.00 2.01 2.10 0.00 3.68 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.12 0.00 71 R 8.73 3.96 0.00 2.02 2.08 0.00 3.23 0.00 0.00 3.28 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.64 0.00 72 F 7.90 4.94 0.00 1.88 2.34 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 73 A 9.12 4.83 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 74 Y 8.78 3.55 0.00 2.39 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 75 V 7.94 4.00 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 0.71 0.00 0.00 0.93 0.00 0.00 76 G 5.97 3.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.56 4.83 0.00 3.14 3.32 0.00 5.65 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 V 7.40 4.54 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 0.77 0.00 0.00 0.89 0.00 0.00 79 T 8.03 4.44 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 1.21 0.00 0.00 80 P 0.00 4.39 0.00 2.16 2.04 0.00 3.36 0.00 0.00 3.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.86 0.00 81 E 8.50 4.10 0.00 1.91 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 2.26 2.35 0.00 * Residues marked with a * may have inaccurate shift predictions.