NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3640 8.3044 120.3282 54.5131 33.4028 174.3436 2 K 3.8041 8.3972 121.2637 56.2604 32.0783 175.2445 3 R 4.4301 8.1540 126.6975 55.4477 32.7681 175.7740 4 T 4.0102 8.4137 107.7956 64.0574 69.1453 174.3812 5 W 4.8172 8.1526 131.7257 56.6460 30.0429 175.4390 6 Q 4.2716 7.5423 126.5360 51.9315 27.9304 173.0320 7 P 3.1977 0.0000 0.0000 63.0555 32.0270 177.1997 8 N 4.5945 8.0729 118.8681 51.5942 41.6474 175.1479 9 R 3.9601 8.6367 128.1003 59.2781 30.2302 178.9355 10 R 3.8365 7.8822 117.9625 59.2487 30.0471 178.0571 11 K 3.8150 8.0455 118.9493 59.7549 32.2643 178.3879 12 R 3.9951 8.1683 118.5044 59.2626 29.9448 178.3797 13 A 4.0210 7.9458 120.5516 55.2397 18.3814 179.5245 14 K 4.1758 8.2179 114.2752 58.1652 32.1720 178.4755 15 T 4.3269 7.4096 115.0691 65.1508 69.7806 175.1579 16 H 4.7814 7.6746 113.7912 55.2102 29.6578 175.5196 17 G 3.9491 8.0244 110.0894 45.3826 0.0000 174.7948 18 F 4.0540 8.9572 120.7369 61.4574 39.2996 177.2952 19 R 3.8826 8.3684 116.9427 59.4615 28.4019 178.7909 20 A 3.9832 7.9135 119.8740 55.1580 18.6036 179.7521 21 R 4.1152 7.9443 116.6255 59.5247 29.8216 179.2306 22 M 3.8956 7.6434 117.9610 58.1902 31.9469 178.5156 23 R 3.9866 7.3699 117.3585 58.3834 30.8389 177.2782 24 T 4.2686 6.9617 113.4233 60.3491 68.3770 173.4762 25 P 4.3286 0.0000 0.0000 66.1521 31.2038 179.0553 26 G 3.6760 8.0880 105.1558 47.3538 0.0000 175.8167 27 G 3.9522 7.6490 109.0956 47.1774 0.0000 175.9747 28 R 3.9103 8.3018 120.7708 59.0633 30.0421 179.3292 29 K 3.9746 7.8000 118.3528 59.0910 31.8866 179.5510 30 V 3.5255 7.5299 118.2427 65.9584 31.4923 177.7184 31 L 4.0016 7.6999 118.3927 57.8732 41.5526 179.3981 32 K 3.8442 8.2131 119.2946 59.6795 31.8998 178.5189 33 R 3.8964 8.1616 117.5206 59.5889 30.3076 178.3838 34 R 4.0899 8.7395 118.1591 59.3210 30.1110 179.1356 35 R 3.9820 8.4048 118.2968 59.4532 29.9487 178.7785 36 Q 4.1260 8.1508 117.1363 57.9018 29.0983 176.9279 37 K 4.3803 8.0420 118.8029 56.1628 32.8861 176.1820 38 G 3.9335 8.0332 106.5105 46.3383 0.0000 173.9755 39 R 4.1668 7.9541 117.9273 55.5601 30.7370 178.2583 40 W 4.5344 8.7961 121.3087 58.6003 29.5474 176.6818 41 R 4.7339 7.4586 113.9413 54.3670 32.2272 175.3101 42 L 4.4641 8.7250 121.9809 55.7159 42.8036 176.8614 43 T 4.7977 7.5402 113.0652 60.5569 71.4813 172.0364 44 P 4.3322 0.0000 0.0000 62.4423 31.9856 176.2670 45 A 4.2598 8.4295 125.7002 51.9785 19.0793 176.8215 46 V 4.5677 7.9867 121.0167 61.9029 34.8370 173.0433 47 R 4.7455 8.0941 117.7809 54.5938 32.1022 173.6821 48 K 4.5089 8.1598 119.3502 55.8994 36.0209 177.1376 *49 R 4.1254 8.4183 115.9982 56.5224 30.0213 173.7567 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 4.36 0.00 2.01 2.11 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 2.60 0.00 2 K 8.40 3.80 0.00 1.79 1.74 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.42 1.51 7.81 3 R 8.15 4.43 0.00 1.90 1.95 0.00 3.45 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 1.66 1.60 0.00 4 T 8.41 4.01 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 1.26 0.00 0.00 5 W 8.15 4.82 0.00 3.29 3.13 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 0.00 6 Q 7.54 4.27 0.00 1.81 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.54 0.00 0.00 0.00 0.00 0.00 2.32 2.17 0.00 7 P 0.00 3.20 0.00 2.08 2.03 0.00 3.42 0.00 0.00 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.94 0.00 8 N 8.07 4.59 0.00 2.66 2.53 0.00 0.00 7.22 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 8.64 3.96 0.00 1.90 1.99 0.00 3.19 0.00 0.00 3.50 7.56 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 7.88 3.84 0.00 1.87 1.91 0.00 3.19 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.69 0.00 11 K 8.05 3.82 0.00 1.86 1.93 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 1.56 7.81 12 R 8.17 4.00 0.00 2.18 2.15 0.00 3.46 0.00 0.00 3.33 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 1.87 0.00 13 A 7.95 4.02 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.22 4.18 0.00 1.72 1.87 0.00 1.69 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.49 1.70 7.81 15 T 7.41 4.33 4.10 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 0.96 0.00 0.00 16 H 7.67 4.78 0.00 3.24 3.33 0.00 5.67 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 8.02 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 18 F 8.96 4.05 0.00 3.19 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 19 R 8.37 3.88 0.00 1.95 2.02 0.00 3.26 0.00 0.00 3.41 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.91 0.00 20 A 7.91 3.98 1.30 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 0.00 0.00 21 R 7.94 4.12 0.00 1.78 1.85 0.00 3.27 0.00 0.00 3.15 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.81 0.00 22 M 7.64 3.90 0.00 1.82 2.02 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.66 0.00 23 R 7.37 3.99 0.00 1.71 1.97 0.00 3.14 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.61 0.00 24 T 6.96 4.27 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 1.29 0.00 0.00 25 P 0.00 4.33 0.00 2.29 2.28 0.00 3.73 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.03 0.00 26 G 8.09 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 7.65 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 28 R 8.30 3.91 0.00 2.00 1.97 0.00 3.11 0.00 0.00 3.13 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.90 0.00 29 K 7.80 3.97 0.00 1.94 1.85 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.90 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.59 1.58 7.81 30 V 7.53 3.53 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 1.04 0.00 0.00 0.97 0.00 0.00 31 L 7.70 4.00 0.00 1.94 1.77 0.59 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.21 3.84 0.00 1.82 1.98 0.00 1.65 0.00 0.00 1.58 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.47 7.81 33 R 8.16 3.90 0.00 2.08 2.01 0.00 3.32 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 34 R 8.74 4.09 0.00 2.11 2.00 0.00 3.22 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 35 R 8.40 3.98 0.00 2.11 2.02 0.00 3.17 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.71 0.00 36 Q 8.15 4.13 0.00 2.16 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.79 0.00 0.00 0.00 0.00 0.00 2.39 2.52 0.00 37 K 8.04 4.38 0.00 1.91 1.97 0.00 1.87 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.38 1.43 7.81 38 G 8.03 3.93 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 0.00 0.00 0.00 39 R 7.95 4.17 0.00 1.93 2.05 0.00 3.27 0.00 0.00 3.29 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.61 0.00 40 W 8.80 4.53 0.00 3.28 3.21 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 0.00 41 R 7.46 4.73 0.00 1.86 2.00 0.00 3.19 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.66 0.00 42 L 8.72 4.46 0.00 1.77 1.84 1.06 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.54 4.80 4.37 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 1.31 0.00 0.00 44 P 0.00 4.33 0.00 2.10 2.00 0.00 3.86 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 2.05 2.08 0.00 45 A 8.43 4.26 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 46 V 7.99 4.57 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 0.88 0.00 0.00 1.06 0.00 0.00 47 R 8.09 4.75 0.00 1.91 1.85 0.00 3.05 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.64 0.00 48 K 8.16 4.51 0.00 1.83 1.80 0.00 1.61 0.00 0.00 1.75 0.00 0.00 2.83 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.31 1.42 7.81 *49 R 8.42 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.