NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.9070 8.2516 120.4270 55.2861 33.2673 174.6804 2 Q 3.9935 8.1521 127.9665 55.2885 30.5161 173.3206 3 S 5.2324 8.5475 120.1763 56.6395 65.0675 172.2897 4 I 4.7898 8.7123 120.9126 58.9268 41.1357 174.6372 5 N 5.2168 8.4705 120.2565 51.9021 39.3270 175.6230 6 F 4.2393 9.0055 124.0351 62.5365 39.2106 178.3527 7 R 3.6267 8.0261 119.2880 61.7375 29.2612 180.5716 8 T 4.0396 8.4743 116.6699 66.2615 68.1817 176.8199 9 A 3.9458 7.7792 121.9636 55.0836 18.4562 179.3506 10 R 3.8619 7.6607 116.6317 59.3133 30.1358 178.6132 11 G 3.7472 7.6276 104.3408 46.0826 0.0000 173.7566 12 N 5.4746 7.9809 118.2570 51.4346 39.7206 176.7290 13 L 3.9478 8.1154 121.4259 58.3616 42.3701 177.3583 14 S 4.1245 8.1098 114.8503 61.8199 62.7132 176.5792 15 E 4.0436 8.0942 119.5586 59.1610 29.4211 178.9391 16 V 3.5471 7.8630 119.2250 66.0153 31.5072 178.0704 17 L 3.9962 8.2912 118.9220 57.6618 40.8814 179.0059 18 N 4.2817 8.4893 116.9703 56.7709 38.5580 177.1904 19 N 4.3953 8.3448 117.5805 56.1101 38.5189 177.7568 20 V 3.8425 7.7480 121.1625 65.5200 31.4451 177.7344 21 E 3.9375 8.4053 117.9432 58.7031 29.4119 177.5644 22 A 4.5036 7.2803 118.1723 51.8208 18.9030 177.8457 23 G 3.8929 8.1639 107.1291 45.5410 0.0000 173.8147 24 E 4.3737 8.0639 120.9964 55.6135 31.5424 174.8577 25 E 4.8928 8.6711 123.5409 54.6857 32.1183 174.8697 26 V 4.6115 8.5120 125.2841 61.0241 33.9086 173.9297 27 E 4.7805 9.2355 130.5457 55.5816 31.1396 174.8547 28 I 5.0181 8.7581 128.2505 59.8279 39.9274 174.4756 29 T 4.8799 8.8665 117.9854 59.8322 71.4901 173.4538 30 R 4.9413 8.4898 125.4682 54.5333 33.5405 175.7381 31 R 3.9286 8.8043 122.0254 58.5356 29.3974 173.7532 32 G 4.0119 9.1933 111.8206 44.2152 0.0000 172.5357 33 R 4.6785 7.5926 117.6048 53.6204 33.1616 175.4522 34 E 4.1437 8.3960 118.9144 55.8565 30.0441 175.6196 35 P 4.6942 0.0000 0.0000 62.6469 32.4805 175.3756 36 A 4.8106 8.8462 124.0156 50.3145 22.4910 175.5490 37 V 4.7593 8.0515 117.6519 61.2562 34.8301 174.2061 38 I 4.5862 8.8082 128.3091 59.3600 40.0069 174.5868 39 V 4.9073 8.0309 127.1849 59.9806 34.7631 174.2766 40 S 4.2131 8.6224 116.0636 58.1027 63.6579 175.1872 41 K 3.9187 8.8658 124.0396 59.7858 31.9658 178.8860 42 A 3.9561 7.9731 120.4566 55.3863 18.2970 179.6634 43 T 3.4563 7.6932 113.7156 66.5949 68.4570 176.6872 44 F 4.1214 7.9642 122.4838 61.4672 39.3449 177.0318 45 E 3.7433 8.5261 118.1843 59.0487 29.2127 179.1904 46 A 3.9269 7.7945 120.8771 55.2921 18.4907 179.1428 47 Y 4.2870 7.5724 115.1720 61.3044 38.0138 178.8043 48 K 3.7278 8.0242 120.6291 59.3149 32.1811 178.4822 49 K 3.8243 8.3451 119.8446 59.6627 32.1880 178.5110 50 A 4.1167 8.1416 120.6555 55.0452 18.0460 179.5625 51 A 3.8571 8.0900 119.1565 55.3828 18.6130 179.7886 52 L 3.9844 8.0814 119.9209 58.6666 40.2620 180.2340 53 D 4.3506 8.6126 121.1127 58.3695 39.5354 180.3026 54 A 4.6732 7.8887 123.8635 54.2510 18.5515 178.3449 *55 E 4.3454 7.8724 116.9302 55.8111 32.0360 177.1884 *56 F 4.4519 8.7246 122.1362 55.2830 38.5128 172.9944 57 A 4.4383 7.5387 121.5969 55.6005 16.3144 179.2961 58 S 4.3941 8.1211 120.5183 59.8367 62.5065 177.1451 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 8.25 4.91 0.00 2.06 2.10 0.00 0.00 0.00 0.00 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.40 0.00 2 Q 8.15 3.99 0.00 2.23 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.60 0.00 0.00 0.00 0.00 0.00 2.35 2.42 0.00 3 S 8.55 5.23 0.00 3.94 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 I 8.71 4.79 1.87 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.59 0.91 0.00 0.00 5 N 8.47 5.22 0.00 2.93 3.01 0.00 0.00 5.55 8.12 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 6 F 9.01 4.24 0.00 3.16 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 7 R 8.03 3.63 0.00 1.86 1.92 0.00 3.30 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.29 0.00 8 T 8.47 4.04 4.21 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 1.23 0.00 0.00 9 A 7.78 3.95 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 10 R 7.66 3.86 0.00 1.13 1.72 0.00 3.19 0.00 0.00 2.94 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.46 0.00 11 G 7.63 3.75 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 0.00 0.00 0.00 12 N 7.98 5.47 0.00 2.88 2.75 0.00 0.00 6.48 6.13 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 13 L 8.12 3.95 0.00 1.81 1.63 0.90 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 14 S 8.11 4.12 0.00 3.88 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 15 E 8.09 4.04 0.00 2.14 2.19 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 2.54 2.29 0.00 16 V 7.86 3.55 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 1.01 0.00 0.00 0.96 0.00 0.00 17 L 8.29 4.00 0.00 1.86 1.69 0.91 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 18 N 8.49 4.28 0.00 2.81 2.88 0.00 0.00 7.02 6.69 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 19 N 8.34 4.40 0.00 2.88 2.86 0.00 0.00 6.72 7.19 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 20 V 7.75 3.84 2.21 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 1.26 0.00 0.00 1.00 0.00 0.00 21 E 8.41 3.94 0.00 2.06 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 2.32 2.37 0.00 22 A 7.28 4.50 1.34 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 0.00 0.00 0.00 23 G 8.16 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 24 E 8.06 4.37 0.00 2.11 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 2.30 2.30 0.00 25 E 8.67 4.89 0.00 1.98 1.88 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 2.38 2.33 0.00 26 V 8.51 4.61 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 0.99 0.00 0.00 0.93 0.00 0.00 27 E 9.24 4.78 0.00 2.08 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 2.29 2.41 0.00 28 I 8.76 5.02 1.90 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.63 1.00 0.00 0.00 29 T 8.87 4.88 4.26 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 1.23 0.00 0.00 30 R 8.49 4.94 0.00 1.70 1.76 0.00 2.69 0.00 0.00 2.70 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.62 0.00 31 R 8.80 3.93 0.00 1.82 1.78 0.00 3.27 0.00 0.00 3.23 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.23 0.00 32 G 9.19 4.01 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 0.00 0.00 0.00 0.00 0.00 0.00 33 R 7.59 4.68 0.00 1.73 1.79 0.00 3.28 0.00 0.00 3.18 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.62 0.00 34 E 8.40 4.14 0.00 1.95 1.88 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 2.31 2.27 0.00 35 P 0.00 4.69 0.00 1.94 1.99 0.00 3.64 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 36 A 8.85 4.81 1.22 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 0.00 0.00 37 V 8.05 4.76 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 0.83 0.00 0.00 0.94 0.00 0.00 38 I 8.81 4.59 1.85 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.24 0.95 0.00 0.00 39 V 8.03 4.91 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 0.74 0.00 0.00 0.97 0.00 0.00 40 S 8.62 4.21 0.00 4.01 4.02 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.87 3.92 0.00 1.85 1.86 0.00 1.74 0.00 0.00 1.83 0.00 0.00 2.97 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.54 1.58 7.81 42 A 7.97 3.96 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 43 T 7.69 3.46 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 0.71 0.00 0.00 44 F 7.96 4.12 0.00 3.04 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.53 3.74 0.00 1.97 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 2.58 2.49 0.00 46 A 7.79 3.93 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 47 Y 7.57 4.29 0.00 3.02 2.85 0.00 0.00 0.00 0.00 0.00 0.00 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 8.02 3.73 0.00 1.39 1.68 0.00 1.54 0.00 0.00 1.01 0.00 0.00 2.70 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.30 1.24 7.81 49 K 8.35 3.82 0.00 1.85 1.97 0.00 1.68 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.44 7.81 50 A 8.14 4.12 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 51 A 8.09 3.86 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.08 3.98 0.00 1.83 1.72 0.93 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 53 D 8.61 4.35 0.00 2.63 2.68 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 54 A 7.89 4.67 1.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *55 E 7.87 4.35 0.00 1.89 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.12 0.00 *56 F 8.72 4.45 0.00 2.29 2.19 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 57 A 7.54 4.44 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.12 4.39 0.00 3.64 3.63 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 * Residues marked with a * may have inaccurate shift predictions.