NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 E 4.1860 8.4444 120.2270 56.1384 30.7257 174.5720 5 L 4.2544 8.2909 126.3263 52.6101 42.4055 174.4696 6 R 4.7271 8.9830 126.6216 55.0477 31.7864 176.4900 7 C 4.3076 8.6825 115.8240 57.9170 40.1991 175.2787 8 Q 3.5786 8.7350 123.4988 57.6729 28.6195 176.7669 9 C 4.8833 7.5206 114.5397 54.9012 42.3657 173.9796 10 I 3.6976 8.5450 126.7721 63.0350 37.0241 176.7329 11 K 4.4750 7.8818 119.4801 54.6454 33.6962 176.0196 12 T 4.3400 8.2591 114.9264 60.2683 70.5156 173.0675 13 Y 4.8590 8.8635 123.3192 57.4796 38.6257 176.0219 14 S 4.8863 8.8098 123.4777 59.7904 63.8536 175.4602 15 K 3.8909 7.4751 119.0016 55.1363 32.4384 174.9896 16 P 2.0000 0.0000 0.0000 61.1479 32.2891 175.0507 17 F 4.7384 6.8998 111.8030 55.8021 40.0881 173.4079 18 H 3.9230 8.7099 122.3740 55.4939 30.4379 173.7019 19 P 3.7929 0.0000 0.0000 65.3247 31.6403 178.2651 20 K 4.1423 7.3136 118.8236 59.0782 32.3425 177.4048 21 F 4.7496 7.8337 117.2709 60.5707 39.0768 175.3213 22 I 4.0550 7.8939 121.8934 61.9405 36.4807 176.5488 23 K 4.4431 9.4251 129.1643 58.2263 33.3207 175.5439 24 E 4.8740 7.8348 117.9023 54.8138 34.9150 173.9281 *26 R 4.4048 8.3527 115.5887 56.5949 30.7625 175.2707 27 V 4.4738 8.4692 116.3064 60.0688 33.7767 175.0977 28 I 4.4807 8.4580 124.2537 59.6473 39.3495 175.8336 29 E 4.3997 8.8316 126.3446 56.3554 30.6476 175.7933 30 S 4.8036 8.1530 115.2205 57.2391 65.6858 174.6029 31 G 4.0379 7.8068 108.2764 45.6808 0.0000 173.4965 32 P 4.3574 0.0000 0.0000 65.6931 32.0708 177.6629 33 H 4.2509 8.2491 114.5463 58.3509 28.7974 175.5117 34 C 4.5985 7.1487 117.4632 55.4304 45.5716 173.9671 35 A 3.8844 8.6688 131.7278 54.9629 18.3253 177.2353 36 N 4.7186 7.8239 112.7445 53.0101 39.4206 175.9490 37 T 4.2157 8.4612 120.0183 63.5496 69.8222 173.5372 38 E 4.6501 8.4972 123.5985 54.6300 33.1399 175.0930 39 I 4.5994 8.1823 127.4716 60.9245 39.4202 174.8857 40 I 4.9619 8.0658 123.7318 60.2134 41.0721 175.0205 41 V 5.0184 8.5647 118.0783 58.5063 36.7446 174.7978 42 K 5.2053 8.2690 121.7567 53.0358 33.9747 174.6551 43 L 4.5110 8.5286 126.1486 55.2656 42.2419 178.5508 44 S 4.2331 9.1519 118.9939 61.7760 62.8776 175.7604 45 D 4.3888 8.2586 118.1331 55.6811 40.7274 176.6453 46 G 4.0785 8.2905 108.4550 45.7083 0.0000 173.2083 47 R 4.6764 7.9897 117.9118 53.9530 33.8538 173.8073 48 E 4.9724 8.5520 123.1864 54.4099 32.3070 174.8091 49 L 4.6687 8.3712 126.5249 53.1275 45.7427 175.2510 50 C 4.9391 8.8032 121.1831 56.4359 38.4221 172.8116 51 L 5.1202 8.3609 122.1056 53.5589 44.1008 175.0111 52 D 4.9314 8.0791 121.0894 52.0816 42.1443 175.4259 53 P 4.2987 0.0000 0.0000 64.1344 31.6853 177.5923 54 K 3.9892 8.0676 118.9697 59.1165 31.2842 177.7970 55 E 4.3655 7.5140 118.3830 55.6953 31.8586 176.7464 56 N 4.9301 8.7104 117.8748 53.8386 38.9547 177.7259 57 W 4.3039 7.8910 118.4520 59.2403 28.5889 178.5626 58 V 2.5022 6.0079 118.7383 65.3169 30.7722 177.8881 59 Q 3.9581 7.2381 117.7012 59.0626 28.4851 178.6190 60 R 3.9416 7.8567 120.1984 58.9320 30.2461 178.9065 61 V 3.5785 8.6400 119.2309 66.0223 31.4107 178.2507 62 V 3.6350 7.7817 117.9343 66.1259 31.3742 177.9451 63 E 3.8022 8.0153 117.9315 59.2005 29.1078 179.1906 64 K 3.9812 8.6623 119.0508 58.7072 32.2252 177.8235 65 F 4.4088 7.9065 119.7068 59.1626 39.9488 175.8990 66 L 4.4888 8.3424 118.4049 54.3025 41.9448 175.9171 67 K 3.7555 7.6166 118.0833 57.5933 32.5108 176.2605 68 R 4.0719 8.5229 121.5280 55.6354 29.2584 175.4845 69 A 4.6718 8.3240 121.2305 50.5525 20.5530 174.4040 70 E 4.3073 7.7523 122.0014 55.6560 32.0509 175.9129 71 N 4.4773 7.4968 123.0376 53.6950 40.6655 174.9835 72 S 4.1935 8.3090 119.5018 58.4877 64.0614 174.2422 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 E 8.44 4.19 0.00 1.99 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 2.23 2.27 0.00 5 L 8.29 4.25 0.00 1.62 1.53 0.92 0.69 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 6 R 8.98 4.73 0.00 1.86 1.91 0.00 3.34 0.00 0.00 3.31 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.63 0.00 7 C 8.68 4.31 0.00 2.99 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 8 Q 8.73 3.58 0.00 2.05 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.53 6.84 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 9 C 7.52 4.88 0.00 2.88 2.99 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 10 I 8.54 3.70 1.88 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 1.42 0.47 0.92 0.00 0.00 11 K 7.88 4.48 0.00 1.72 1.75 0.00 1.75 0.00 0.00 1.77 0.00 0.00 3.04 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.34 1.39 7.81 12 T 8.26 4.34 4.33 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 1.34 0.00 0.00 13 Y 8.86 4.86 0.00 3.24 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 14 S 8.81 4.89 0.00 3.98 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 15 K 7.48 3.89 0.00 1.32 1.53 0.00 1.87 0.00 0.00 1.77 0.00 0.00 3.13 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.42 1.55 7.81 16 P 0.00 2.00 0.00 1.33 0.49 0.00 3.38 0.00 0.00 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.44 0.00 17 F 6.90 4.74 0.00 3.36 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 18 H 8.71 3.92 0.00 2.85 2.51 0.00 5.92 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 19 P 0.00 3.79 0.00 2.33 2.04 0.00 2.91 0.00 0.00 3.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.79 0.00 20 K 7.31 4.14 0.00 1.84 2.12 0.00 1.84 0.00 0.00 1.79 0.00 0.00 3.03 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.58 1.60 7.81 21 F 7.83 4.75 0.00 3.34 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 22 I 7.89 4.05 1.33 0.00 0.00 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.77 0.74 0.00 0.00 23 K 9.43 4.44 0.00 1.85 1.90 0.00 1.83 0.00 0.00 1.75 0.00 0.00 2.96 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.50 1.51 7.81 24 E 7.83 4.87 0.00 1.95 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 2.36 2.37 0.00 *26 R 8.35 4.40 0.00 1.94 2.15 0.00 2.96 0.00 0.00 3.35 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.70 0.00 27 V 8.47 4.47 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 0.81 0.00 0.00 0.94 0.00 0.00 28 I 8.46 4.48 2.01 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 1.25 0.92 0.00 0.00 29 E 8.83 4.40 0.00 1.87 1.93 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 2.32 2.32 0.00 30 S 8.15 4.80 0.00 3.88 3.88 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 31 G 7.81 4.04 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 0.00 0.00 0.00 32 P 0.00 4.36 0.00 2.34 2.19 0.00 3.87 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.40 1.97 0.00 33 H 8.25 4.25 0.00 3.44 3.81 0.00 5.49 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 34 C 7.15 4.60 0.00 3.12 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 35 A 8.67 3.88 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 36 N 7.82 4.72 0.00 2.61 2.75 0.00 0.00 6.92 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 37 T 8.46 4.22 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 1.25 0.00 0.00 38 E 8.50 4.65 0.00 2.09 1.75 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 2.20 2.31 0.00 39 I 8.18 4.60 2.01 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 1.19 0.75 0.93 0.00 0.00 40 I 8.07 4.96 2.09 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 1.24 0.49 0.97 0.00 0.00 41 V 8.56 5.02 2.16 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 1.31 0.00 0.00 1.12 0.00 0.00 42 K 8.27 5.21 0.00 1.92 1.66 0.00 1.80 0.00 0.00 1.80 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.50 1.29 7.81 43 L 8.53 4.51 0.00 1.64 1.65 0.80 1.28 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 44 S 9.15 4.23 0.00 3.83 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.26 4.39 0.00 2.63 2.69 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 46 G 8.29 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 47 R 7.99 4.68 0.00 1.85 1.67 0.00 3.10 0.00 0.00 3.19 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.52 0.00 48 E 8.55 4.97 0.00 1.93 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.34 2.23 0.00 49 L 8.37 4.67 0.00 1.21 1.11 0.59 -0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 0.00 0.00 0.00 0.00 50 C 8.80 4.94 0.00 2.90 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 51 L 8.36 5.12 0.00 1.60 1.40 1.33 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 52 D 8.08 4.93 0.00 2.79 2.89 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 53 P 0.00 4.30 0.00 2.14 2.07 0.00 3.77 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 1.94 2.07 0.00 54 K 8.07 3.99 0.00 1.97 1.89 0.00 1.68 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.39 7.81 55 E 7.51 4.37 0.00 1.40 1.80 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 2.59 2.44 0.00 56 N 8.71 4.93 0.00 2.75 2.88 0.00 0.00 7.37 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 57 W 7.89 4.30 0.00 3.54 3.31 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 58 V 6.01 2.50 1.32 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 0.73 0.00 0.00 -0.88 0.00 0.00 59 Q 7.24 3.96 0.00 2.44 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.58 0.00 0.00 0.00 0.00 0.00 2.32 2.35 0.00 60 R 7.86 3.94 0.00 2.08 2.04 0.00 3.15 0.00 0.00 3.22 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.69 0.00 61 V 8.64 3.58 2.40 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 0.82 0.00 0.00 1.20 0.00 0.00 62 V 7.78 3.63 2.22 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 0.95 0.00 0.00 0.94 0.00 0.00 63 E 8.02 3.80 0.00 2.19 1.98 0.00 0.00 0.00 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 64 K 8.66 3.98 0.00 1.87 1.86 0.00 1.78 0.00 0.00 1.60 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.44 7.81 65 F 7.91 4.41 0.00 3.16 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 66 L 8.34 4.49 0.00 1.78 1.65 1.00 -0.44 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 67 K 7.62 3.76 0.00 1.83 1.69 0.00 1.95 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.58 7.81 68 R 8.52 4.07 0.00 2.04 2.00 0.00 3.17 0.00 0.00 3.19 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.59 0.00 69 A 8.32 4.67 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 70 E 7.75 4.31 0.00 1.91 1.80 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 2.19 2.30 0.00 71 N 7.50 4.48 0.00 2.61 2.67 0.00 0.00 6.70 7.63 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 72 S 8.31 4.19 0.00 3.84 3.67 0.00 0.00 0.00 0.00 0.00 0.00 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.