NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3716 8.3049 120.3284 54.4101 33.3626 174.5892 2 K 3.5871 8.5347 120.3953 56.7492 31.9775 175.2602 3 R 4.5218 8.1422 124.5808 54.9949 33.0939 175.9100 4 T 4.0978 8.4160 107.5031 63.4075 69.3036 174.3256 5 W 4.9824 8.1820 132.1551 56.2055 30.9377 175.6402 6 Q 4.1901 7.5374 124.9676 52.6998 28.9581 172.8502 7 P 3.2544 0.0000 0.0000 61.9971 32.4438 175.9443 8 N 4.7885 7.8557 119.2370 51.4878 42.2604 175.4468 9 R 4.0326 8.7134 124.9719 59.0361 30.1691 178.8821 10 R 3.8341 7.8712 118.0939 59.3126 30.2553 177.9535 11 K 3.8912 8.0913 118.8790 59.7895 32.0568 178.2355 12 R 3.9787 8.0688 118.3396 59.4898 30.0202 178.3353 13 A 4.0906 7.8980 120.0905 54.8828 18.3805 179.2643 14 K 3.8201 8.8316 118.3218 59.4914 32.0999 177.7248 15 T 4.3497 7.4092 113.0267 65.0514 69.7278 175.1630 16 H 4.7476 7.8324 114.9504 55.3424 29.1772 175.5885 17 G 4.4712 7.8467 109.4804 44.9609 0.0000 174.5713 18 F 3.9809 8.7382 119.9129 61.2094 39.2435 177.0510 19 R 4.0910 8.4315 116.3782 59.4097 30.2763 178.2985 20 A 4.1416 8.0878 119.7028 55.5913 18.3944 179.6093 21 R 3.8489 8.0163 116.1445 59.5641 29.9129 178.4554 22 M 4.2157 7.5321 115.7336 56.1997 32.3679 177.5925 23 R 4.3145 7.5199 116.9742 55.9016 31.1689 175.9621 24 T 4.6646 7.0273 113.6366 58.4498 71.0007 172.2453 25 P 4.3787 0.0000 0.0000 66.1814 30.9566 178.9115 26 G 3.6765 7.9419 105.4571 47.4700 0.0000 175.6905 27 G 4.2289 7.8844 109.5574 46.9948 0.0000 175.5690 28 R 3.8416 8.3077 121.1681 58.8114 30.0368 179.0460 29 K 3.8245 7.8393 117.8792 59.7563 32.0296 178.8584 30 V 3.5330 7.7469 117.9356 66.5242 31.2218 177.7813 31 L 3.9382 7.8484 117.8925 57.7287 41.4517 179.3459 32 K 3.8324 8.3314 119.7167 59.8129 32.0124 178.8459 33 R 3.9166 8.2947 118.2397 59.3958 30.0610 179.2926 34 R 3.9275 8.3421 118.1083 59.2850 29.8344 179.2061 35 R 3.9262 8.0344 116.8420 59.5480 30.2750 178.7836 36 Q 4.0893 8.2488 118.0334 58.6647 28.9683 178.2668 37 K 4.1416 7.9579 120.7004 60.6868 32.4967 176.9479 38 G 3.8756 7.9853 103.9224 44.8136 0.0000 174.0633 39 R 3.9344 8.1230 118.6952 56.5892 30.6143 176.6693 40 W 4.4518 9.0390 122.2499 59.4627 29.6202 176.8400 41 R 4.5338 7.8426 119.7395 53.8334 28.7216 176.3757 42 L 4.1025 8.2804 123.1557 57.6309 42.1147 178.0871 43 T 4.5891 7.9572 112.8718 61.4963 72.7334 171.2904 44 P 4.0096 0.0000 0.0000 62.3989 31.1821 175.5598 45 A 4.3316 8.5448 127.2880 51.6126 19.1650 176.5060 46 V 4.6545 8.1335 121.7523 61.2110 35.0405 174.4550 47 R 4.7979 8.2338 119.3159 54.8098 32.2456 174.4162 48 K 4.3984 8.2779 119.6898 56.4875 35.3332 176.5959 *49 R 4.1254 8.4940 118.5437 56.6258 30.0213 174.7109 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 M 8.30 4.37 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 8.53 3.59 0.00 1.80 1.83 0.00 1.62 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.58 7.81 3 R 8.14 4.52 0.00 1.85 1.96 0.00 3.39 0.00 0.00 3.30 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.59 0.00 4 T 8.42 4.10 4.34 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 1.26 0.00 0.00 5 W 8.18 4.98 0.00 3.29 3.09 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 6 Q 7.54 4.19 0.00 1.82 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.72 0.00 0.00 0.00 0.00 0.00 2.19 2.22 0.00 7 P 0.00 3.25 0.00 1.90 1.92 0.00 3.44 0.00 0.00 3.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.54 0.00 8 N 7.86 4.79 0.00 2.57 2.43 0.00 0.00 7.18 7.65 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 9 R 8.71 4.03 0.00 1.90 1.97 0.00 3.19 0.00 0.00 3.27 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.69 0.00 10 R 7.87 3.83 0.00 1.87 1.90 0.00 3.19 0.00 0.00 3.26 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.69 0.00 11 K 8.09 3.89 0.00 1.86 1.91 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 R 8.07 3.98 0.00 2.18 2.15 0.00 3.49 0.00 0.00 3.35 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.89 0.00 13 A 7.90 4.09 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 14 K 8.83 3.82 0.00 1.85 1.87 0.00 1.68 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.55 7.81 15 T 7.41 4.35 4.30 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 0.76 0.00 0.00 16 H 7.83 4.75 0.00 3.22 3.33 0.00 5.68 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 17 G 7.85 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.74 3.98 0.00 3.23 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 19 R 8.43 4.09 0.00 1.90 2.09 0.00 3.33 0.00 0.00 3.29 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.87 0.00 20 A 8.09 4.14 1.40 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 0.00 0.00 21 R 8.02 3.85 0.00 1.70 1.85 0.00 3.22 0.00 0.00 3.13 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.75 0.00 22 M 7.53 4.22 0.00 1.96 2.14 0.00 0.00 0.00 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.18 0.00 23 R 7.52 4.31 0.00 1.79 1.96 0.00 3.13 0.00 0.00 3.16 7.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.85 0.00 24 T 7.03 4.66 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 1.24 0.00 0.00 25 P 0.00 4.38 0.00 2.29 2.30 0.00 3.74 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.05 0.00 26 G 7.94 3.68 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.88 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 0.00 0.00 0.00 28 R 8.31 3.84 0.00 1.92 1.96 0.00 3.13 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.85 0.00 29 K 7.84 3.82 0.00 1.99 1.86 0.00 1.70 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.54 1.60 7.81 30 V 7.75 3.53 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 1.08 0.00 0.00 0.98 0.00 0.00 31 L 7.85 3.94 0.00 1.85 1.67 0.39 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.33 3.83 0.00 1.77 1.94 0.00 1.64 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.50 7.81 33 R 8.29 3.92 0.00 2.01 1.96 0.00 3.18 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.83 0.00 34 R 8.34 3.93 0.00 1.84 2.01 0.00 3.13 0.00 0.00 3.44 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 35 R 8.03 3.93 0.00 1.96 2.02 0.00 3.21 0.00 0.00 3.20 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.69 0.00 36 Q 8.25 4.09 0.00 2.03 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.97 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 37 K 7.96 4.14 0.00 1.89 1.99 0.00 1.83 0.00 0.00 1.69 0.00 0.00 3.01 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.45 1.45 7.81 38 G 7.99 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 0.00 0.00 0.00 39 R 8.12 3.93 0.00 1.96 1.99 0.00 3.36 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.65 0.00 40 W 9.04 4.45 0.00 3.31 3.23 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 41 R 7.84 4.53 0.00 1.98 1.94 0.00 3.32 0.00 0.00 3.41 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.81 0.00 42 L 8.28 4.10 0.00 1.76 1.87 1.03 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.96 4.59 4.39 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 1.36 0.00 0.00 44 P 0.00 4.01 0.00 2.13 2.08 0.00 3.85 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.12 0.00 45 A 8.54 4.33 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 46 V 8.13 4.65 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 0.94 0.00 0.00 1.02 0.00 0.00 47 R 8.23 4.80 0.00 1.91 1.84 0.00 3.13 0.00 0.00 3.29 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.63 0.00 48 K 8.28 4.40 0.00 1.84 1.78 0.00 1.64 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.32 1.38 7.81 *49 R 8.49 4.13 0.00 1.60 1.79 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.