NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 I 4.1608 8.0249 114.2714 60.1015 38.5269 174.5451 4 K 3.7322 9.0718 125.4054 56.1620 31.7020 171.7125 5 V 4.4202 8.3757 124.1249 60.9281 33.2892 174.2380 6 R 4.6390 8.1167 126.6345 54.0059 29.9556 173.8759 7 E 4.7174 8.0610 118.1860 54.6263 31.9275 176.2963 8 N 4.6874 8.6366 122.6975 53.0866 39.8014 173.3848 9 E 3.6063 8.9373 116.8775 56.9439 26.7446 172.0895 10 P 4.1109 0.0000 0.0000 61.1826 32.2977 176.1660 11 F 5.0195 7.2512 120.7965 57.1727 38.8073 173.7583 12 D 4.7913 8.1574 123.5741 51.2017 40.3727 175.3113 13 V 4.6649 7.3565 120.0791 61.2393 32.0926 171.9910 14 A 4.5195 7.4243 132.5047 52.7946 19.7662 177.2460 15 L 4.4498 8.3863 117.2643 55.5069 42.2739 180.0818 16 R 3.8873 8.2718 120.4527 60.1767 30.5540 179.8292 17 R 3.8671 8.0763 114.9286 59.3897 30.1894 177.6277 18 F 4.4756 8.4280 118.8539 60.5732 39.3000 175.7973 19 K 3.1009 7.5497 119.4225 59.6501 32.6742 177.3643 20 R 4.5819 7.3852 120.4530 56.7881 30.1150 177.0477 21 S 4.8466 7.6300 108.5978 58.0974 65.3046 172.4230 22 C 4.9915 8.1026 115.7822 60.8049 33.0274 176.3933 23 E 4.2676 9.3597 126.5628 55.8844 29.2197 181.5098 24 K 3.5016 9.1458 134.8378 57.1132 32.2256 172.6283 25 A 4.1649 8.3859 118.7673 54.2617 18.5216 176.8988 26 G 4.3218 8.7729 114.6250 45.7232 0.0000 175.9951 27 V 4.3173 6.7507 119.2194 60.4629 31.4699 174.5049 28 L 4.3382 7.1264 127.0729 56.3997 49.3064 175.7732 29 A 4.4819 8.0563 118.4726 52.4943 17.8476 177.3257 30 E 4.5497 8.1073 118.6694 57.2850 31.8333 176.2475 31 V 4.1694 7.9570 119.8417 63.3861 30.9419 175.7111 32 R 4.7276 7.8287 115.5508 56.0173 31.9592 174.8962 33 R 4.7174 7.4446 116.5962 55.7993 30.6808 174.9094 34 R 4.2815 8.3663 126.5406 56.7398 33.0989 173.7193 35 E 4.0172 8.1108 117.9414 55.1504 28.8813 177.9884 36 F 4.6821 6.1040 117.2253 57.7167 37.4942 176.0463 37 Y 4.0666 7.4058 125.4301 61.2341 40.1237 176.6604 38 E 4.9387 7.9735 120.0002 53.3732 28.1003 173.8550 39 K 4.4782 7.8379 126.1239 56.7509 39.4708 177.5150 40 P 4.6588 0.0000 0.0000 62.4021 30.1383 176.5825 41 T 4.7170 8.6833 109.6091 64.4221 75.4026 174.8885 42 T 4.3237 7.8029 118.6538 62.5778 69.0167 174.2324 43 E 4.8202 8.3958 124.1697 57.5115 37.4300 177.1638 44 R 3.9111 8.2123 118.8377 59.5348 30.2420 177.8969 45 K 4.4849 7.7506 116.2954 55.9350 31.7283 177.8926 46 R 4.5460 8.1173 113.5501 55.7143 34.7735 176.6774 47 A 4.3000 8.5361 119.7867 52.5513 17.9128 178.8371 48 K 4.1193 7.9001 120.8344 59.8747 32.9911 178.5457 49 A 3.9699 7.4802 121.0705 55.2233 18.3840 179.0983 50 S 4.4507 7.9283 111.9213 60.3330 63.4972 175.9169 51 A 4.5876 7.5313 122.7221 52.6208 17.8083 177.8983 52 V 4.2833 7.8467 117.1597 64.1666 33.7004 176.4403 53 K 4.4608 7.5933 120.0704 54.7323 32.7385 177.3120 *54 R 4.1415 7.7700 120.4369 56.4868 30.0213 177.2948 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 3 I 8.02 4.16 1.37 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.99 0.66 0.00 0.00 4 K 9.07 3.73 0.00 1.94 1.91 0.00 1.71 0.00 0.00 1.69 0.00 0.00 2.90 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.50 1.54 7.81 5 V 8.38 4.42 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 0.93 0.00 0.00 1.28 0.00 0.00 6 R 8.12 4.64 0.00 1.79 1.80 0.00 3.28 0.00 0.00 3.24 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.63 0.00 7 E 8.06 4.72 0.00 2.39 2.25 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 2.32 2.39 0.00 8 N 8.64 4.69 0.00 2.87 2.88 0.00 0.00 6.40 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 9 E 8.94 3.61 0.00 2.17 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 0.00 2.27 2.41 0.00 10 P 0.00 4.11 0.00 2.09 2.01 0.00 3.86 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 2.06 2.13 0.00 11 F 7.25 5.02 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 12 D 8.16 4.79 0.00 2.66 2.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 V 7.36 4.66 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 0.88 0.00 0.00 1.00 0.00 0.00 14 A 7.42 4.52 1.35 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 0.00 0.00 0.00 15 L 8.39 4.45 0.00 1.88 1.85 1.03 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 16 R 8.27 3.89 0.00 1.92 2.01 0.00 3.19 0.00 0.00 3.18 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.70 0.00 17 R 8.08 3.87 0.00 1.86 2.05 0.00 3.30 0.00 0.00 3.19 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.76 0.00 18 F 8.43 4.48 0.00 2.89 3.32 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 0.00 19 K 7.55 3.10 0.00 1.86 1.63 0.00 1.67 0.00 0.00 1.59 0.00 0.00 2.88 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.33 1.38 7.81 20 R 7.39 4.58 0.00 1.75 1.89 0.00 3.38 0.00 0.00 3.13 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.60 0.00 21 S 7.63 4.85 0.00 4.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.10 4.99 0.00 3.02 2.49 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 23 E 9.36 4.27 0.00 1.90 1.12 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 2.27 2.21 0.00 24 K 9.15 3.50 0.00 1.82 1.72 0.00 1.74 0.00 0.00 1.80 0.00 0.00 2.89 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.37 1.31 7.81 25 A 8.39 4.16 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 26 G 8.77 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 0.00 0.00 0.00 0.00 27 V 6.75 4.32 2.07 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 0.78 0.00 0.00 0.92 0.00 0.00 28 L 7.13 4.34 0.00 1.71 1.58 0.90 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 29 A 8.06 4.48 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 30 E 8.11 4.55 0.00 1.93 2.01 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 2.20 2.21 0.00 31 V 7.96 4.17 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 0.77 0.00 0.00 0.91 0.00 0.00 32 R 7.83 4.73 0.00 1.78 1.86 0.00 3.24 0.00 0.00 3.23 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.61 0.00 33 R 7.44 4.72 0.00 1.94 1.70 0.00 3.51 0.00 0.00 3.50 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.64 0.00 34 R 8.37 4.28 0.00 1.75 1.81 0.00 3.21 0.00 0.00 3.18 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.60 0.00 35 E 8.11 4.02 0.00 1.82 1.77 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 2.22 2.21 0.00 36 F 6.10 4.68 0.00 3.14 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 37 Y 7.41 4.07 0.00 2.99 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.97 4.94 0.00 2.10 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 2.38 2.42 0.00 39 K 7.84 4.48 0.00 2.03 1.91 0.00 1.38 0.00 0.00 1.76 0.00 0.00 2.86 0.00 0.00 2.76 0.00 0.00 0.00 0.00 0.74 1.26 7.81 40 P 0.00 4.66 0.00 2.09 2.10 0.00 4.20 0.00 0.00 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.88 0.00 41 T 8.68 4.72 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 1.25 0.00 0.00 42 T 7.80 4.32 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 43 E 8.40 4.82 0.00 1.99 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 2.15 2.23 0.00 44 R 8.21 3.91 0.00 1.88 1.92 0.00 3.22 0.00 0.00 3.33 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.68 0.00 45 K 7.75 4.48 0.00 2.09 1.81 0.00 1.82 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.44 1.46 7.81 46 R 8.12 4.55 0.00 2.02 1.86 0.00 3.11 0.00 0.00 3.17 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.57 0.00 47 A 8.54 4.30 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 48 K 7.90 4.12 0.00 2.04 2.07 0.00 1.44 0.00 0.00 1.82 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.55 7.81 49 A 7.48 3.97 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 50 S 7.93 4.45 0.00 3.87 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 51 A 7.53 4.59 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 0.00 0.00 0.00 0.00 0.00 0.00 52 V 7.85 4.28 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 0.81 0.00 0.00 0.93 0.00 0.00 53 K 7.59 4.46 0.00 1.70 1.74 0.00 1.79 0.00 0.00 1.74 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.35 7.81 *54 R 7.77 4.14 0.00 1.57 1.74 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.