NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 Y 4.8736 8.1293 118.3794 58.0710 39.5736 175.3384 5 S 4.6894 8.7095 119.5399 56.5355 65.8775 174.2853 6 F 3.0560 8.7265 123.5507 61.2343 39.1605 177.5437 7 Y 3.7724 8.2031 117.4789 60.7801 38.7179 177.6671 8 Q 4.0851 7.8501 116.9704 58.8929 28.9600 178.1864 9 F 3.5537 7.7811 120.1466 60.8926 39.7586 178.9233 10 V 2.7112 7.2146 119.9556 62.4717 31.5455 177.4378 *12 T 4.0174 7.9458 107.6710 60.8074 70.7331 174.7831 13 V 3.4066 6.7750 121.7346 64.4403 31.8284 176.1586 14 R 3.8886 7.3512 118.1659 58.0036 30.1832 175.8266 15 G 3.8945 8.7743 109.7065 45.4322 0.0000 174.1886 16 R 3.7195 7.6008 120.0036 57.1371 30.8478 176.4072 17 H 5.1378 8.3289 123.2687 54.5645 28.5807 173.0172 18 D 4.6411 7.1607 118.4878 51.6673 42.2566 175.4272 19 D 4.3640 8.8025 117.3947 57.8315 40.5293 178.8849 20 K 4.0533 8.1641 118.7523 59.3988 32.1434 179.4884 21 G 3.8127 8.1292 107.2697 47.2227 0.0000 176.0707 22 R 3.9051 8.0326 120.4666 59.0092 30.0722 178.9232 23 L 3.9145 8.2911 120.3222 57.7973 41.9983 178.7416 24 A 3.7158 8.0584 121.2927 55.1296 18.2381 179.2659 25 E 3.8829 8.0491 117.7188 59.3962 29.7039 178.9240 26 E 4.1300 8.0882 118.3710 59.4039 29.3367 179.2456 27 I 3.7721 7.8879 119.5090 64.2872 37.1385 177.8137 28 F 4.3447 8.0644 120.4881 61.5427 39.3402 176.6753 29 D 4.5745 8.1969 116.5426 55.3823 41.2423 176.7820 30 D 4.6298 7.9558 119.3233 53.1857 40.7988 176.3549 31 L 4.0413 8.4451 126.4940 56.3678 41.8723 177.9801 32 A 4.5339 8.0498 120.1368 51.6535 20.0036 177.0489 33 F 3.2620 7.9461 119.0373 56.9069 39.8704 172.9891 34 P 4.0830 0.0000 0.0000 62.5508 30.8790 176.2642 35 K 3.8908 8.2547 122.7720 57.2583 32.5007 177.2268 36 H 4.9958 7.9446 113.4030 55.3269 30.1955 173.2376 37 D 4.9425 7.9241 120.4567 53.4706 41.8836 176.4579 38 D 5.1904 8.5690 118.6873 52.2382 41.2707 175.8127 39 D 4.7745 8.1341 120.5000 53.5662 42.9841 175.9857 40 F 3.5663 8.8887 128.7799 61.4001 39.5493 176.8979 41 N 4.2484 8.2653 116.8214 55.7000 38.3800 177.0307 42 I 3.6245 7.9633 120.9561 64.5027 37.2489 178.4135 43 L 3.8257 7.7558 119.6862 57.7936 41.2613 179.8268 44 S 3.6312 8.0379 114.4836 61.1051 62.8578 175.6428 45 D 4.2972 8.3050 122.1917 57.3569 40.8718 177.8757 46 Y 3.8837 7.7915 119.5016 60.8786 38.8123 178.1825 47 I 3.7710 7.7648 120.6436 64.2784 36.8896 178.3471 48 E 3.8914 8.0425 118.9779 59.4648 29.4035 178.9229 49 T 4.0784 7.4719 107.8448 63.4693 69.5048 175.2097 50 H 4.4035 8.0766 116.4864 55.1794 30.5434 175.1205 51 G 3.9708 7.4679 108.2736 45.1996 0.0000 173.3311 52 D 4.6347 7.0187 122.6552 53.0084 41.2410 174.4273 53 F 5.2325 7.5686 118.0426 56.1163 42.0257 176.6888 54 T 4.2690 8.9886 112.7011 62.8527 69.3521 175.1650 55 L 4.7274 7.6625 121.5976 52.7587 44.3024 177.4344 56 P 4.7970 0.0000 0.0000 62.0954 30.8481 179.8018 *58 S 4.5863 8.7134 119.1627 59.3780 64.9258 176.2748 59 V 3.6154 8.1233 120.5906 65.7396 31.2073 177.5885 60 F 4.3288 8.3676 119.8819 61.5837 39.1702 176.3779 61 D 4.2414 8.3505 117.7998 57.7053 40.6297 178.5893 62 D 4.3784 8.5010 119.4592 57.2523 40.7592 178.6329 63 L 4.0992 8.3342 121.2461 58.4565 42.1465 178.4359 64 Y 4.0550 8.3954 119.8863 60.5077 38.7868 177.3581 65 E 3.9385 8.6247 120.7022 59.4159 29.6812 178.4873 66 E 3.9207 8.4502 119.2494 59.2996 29.6864 177.7247 67 Y 2.8844 7.9470 120.0135 60.7704 38.6898 178.6187 68 T 3.4059 7.4788 110.1786 64.6886 68.9796 176.0836 69 E 3.9295 7.9085 121.3584 58.8561 29.5219 179.1969 70 W 4.1862 8.4398 128.5592 60.3949 30.4971 178.0077 71 L 3.6931 7.7462 117.7500 57.8181 41.1964 179.4767 72 K 3.9777 7.7539 116.7053 59.1106 31.9218 178.8336 73 F 4.1769 7.6444 120.0063 60.0052 39.6475 175.5143 74 L 3.8714 7.0959 117.0632 54.4800 42.0874 176.9931 75 E 4.0328 8.5135 116.3714 57.0638 30.9444 174.6207 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 Y 8.13 4.87 0.00 3.58 3.40 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.71 4.69 0.00 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 0.00 6 F 8.73 3.06 0.00 2.81 3.22 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 0.00 7 Y 8.20 3.77 0.00 3.18 3.22 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 0.00 8 Q 7.85 4.09 0.00 2.50 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.67 0.00 0.00 0.00 0.00 0.00 2.62 2.63 0.00 9 F 7.78 3.55 0.00 2.56 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 10 V 7.21 2.71 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 0.45 0.00 0.00 -0.28 0.00 0.00 *12 T 7.95 4.02 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 1.00 0.00 0.00 13 V 6.78 3.41 1.66 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 0.67 0.00 0.00 -0.04 0.00 0.00 14 R 7.35 3.89 0.00 1.54 1.60 0.00 2.79 0.00 0.00 2.78 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.46 0.00 15 G 8.77 3.89 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 0.00 0.00 0.00 0.00 0.00 0.00 16 R 7.60 3.72 0.00 1.80 1.68 0.00 3.10 0.00 0.00 3.11 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.53 0.00 17 H 8.33 5.14 0.00 3.16 3.23 0.00 5.77 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 D 7.16 4.64 0.00 2.76 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 8.80 4.36 0.00 2.72 2.78 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 0.00 0.00 0.00 20 K 8.16 4.05 0.00 1.93 1.78 0.00 1.67 0.00 0.00 1.95 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.55 1.51 7.81 21 G 8.13 3.81 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 0.00 22 R 8.03 3.91 0.00 2.02 1.99 0.00 3.14 0.00 0.00 3.10 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.73 0.00 23 L 8.29 3.91 0.00 1.69 1.74 0.36 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 24 A 8.06 3.72 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 25 E 8.05 3.88 0.00 2.05 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 0.00 2.31 2.46 0.00 26 E 8.09 4.13 0.00 2.38 2.42 0.00 0.00 0.00 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 2.66 0.00 27 I 7.89 3.77 1.67 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 0.87 0.12 0.00 0.00 0.00 28 F 8.06 4.34 0.00 2.82 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 29 D 8.20 4.57 0.00 2.91 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 7.96 4.63 0.00 3.19 3.05 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 31 L 8.45 4.04 0.00 1.66 1.68 0.89 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 32 A 8.05 4.53 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 33 F 7.95 3.26 0.00 3.20 2.88 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 34 P 0.00 4.08 0.00 2.07 1.65 0.00 2.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 1.11 0.00 35 K 8.25 3.89 0.00 1.37 1.46 0.00 1.42 0.00 0.00 1.44 0.00 0.00 2.60 0.00 0.00 2.83 0.00 0.00 0.00 0.00 0.30 0.90 7.81 36 H 7.94 5.00 0.00 3.13 3.31 0.00 5.69 0.00 0.00 0.00 0.00 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 D 7.92 4.94 0.00 2.73 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.57 5.19 0.00 3.14 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 39 D 8.13 4.77 0.00 2.93 2.66 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 0.00 0.00 0.00 0.00 40 F 8.89 3.57 0.00 2.50 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 41 N 8.27 4.25 0.00 3.00 2.86 0.00 0.00 7.61 7.62 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 42 I 7.96 3.62 1.99 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 1.82 0.84 0.88 0.00 0.00 43 L 7.76 3.83 0.00 1.77 1.68 0.99 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 44 S 8.04 3.63 0.00 3.70 3.30 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 0.00 45 D 8.31 4.30 0.00 2.70 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 46 Y 7.79 3.88 0.00 2.95 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 47 I 7.76 3.77 1.51 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.68 0.94 0.00 0.00 48 E 8.04 3.89 0.00 1.99 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 2.39 2.40 0.00 49 T 7.47 4.08 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 1.18 0.00 0.00 50 H 8.08 4.40 0.00 1.74 2.78 0.00 5.86 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 G 7.47 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.02 4.63 0.00 2.33 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 0.00 0.00 0.00 0.00 53 F 7.57 5.23 0.00 3.14 3.05 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 54 T 8.99 4.27 4.29 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 1.29 0.00 0.00 55 L 7.66 4.73 0.00 1.71 1.68 1.02 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 56 P 0.00 4.80 0.00 2.23 1.56 0.00 3.68 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.12 0.00 *58 S 8.71 4.59 0.00 4.08 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 0.00 59 V 8.12 3.62 2.27 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 1.08 0.00 0.00 1.01 0.00 0.00 60 F 8.37 4.33 0.00 3.22 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.35 4.24 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 62 D 8.50 4.38 0.00 2.87 2.76 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 63 L 8.33 4.10 0.00 2.06 2.11 0.94 0.71 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 64 Y 8.40 4.05 0.00 2.31 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 65 E 8.62 3.94 0.00 2.16 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 0.00 2.32 2.34 0.00 66 E 8.45 3.92 0.00 2.16 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 0.00 2.51 2.41 0.00 67 Y 7.95 2.88 0.00 2.78 2.78 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 0.00 0.00 0.00 68 T 7.48 3.41 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 1.02 0.00 0.00 69 E 7.91 3.93 0.00 2.23 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 0.00 2.33 2.31 0.00 70 W 8.44 4.19 0.00 3.25 3.12 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 0.00 0.00 0.00 0.00 71 L 7.75 3.69 0.00 1.60 1.56 0.33 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 72 K 7.75 3.98 0.00 1.91 1.87 0.00 1.67 0.00 0.00 1.61 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.54 7.81 73 F 7.64 4.18 0.00 3.12 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 74 L 7.10 3.87 0.00 1.58 1.44 0.13 0.67 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 75 E 8.51 4.03 0.00 2.10 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 2.29 2.19 0.00 * Residues marked with a * may have inaccurate shift predictions.