NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3853 8.3349 115.2967 58.1712 64.1850 174.0092 3 S 4.6745 7.7858 113.7924 56.0955 64.4649 171.5565 4 D 5.1175 9.0793 121.5446 52.8462 44.6762 173.9190 5 Y 5.0679 8.3845 121.3390 56.6770 41.6900 174.9916 6 V 4.6833 8.7478 119.9389 61.1369 35.6253 173.9328 *8 A 4.6224 8.6376 121.3211 51.9779 19.7104 177.0964 9 T 4.3700 8.5384 112.1489 62.0699 69.8523 175.9900 10 K 4.1964 10.0360 123.9037 58.4629 32.2974 177.5190 11 D 4.5272 8.2260 116.3833 53.3941 40.0022 175.7984 12 G 3.6161 7.3151 109.0463 45.6527 0.0000 176.1362 13 R 4.1094 7.9998 123.4586 55.7948 30.6447 175.5341 *15 I 4.1292 8.1966 121.6576 61.9784 38.0208 174.5079 16 L 4.3674 8.5205 125.9924 54.8189 42.3458 176.4943 17 T 4.8115 8.8839 120.6780 61.7676 71.3167 173.2290 18 D 4.6340 9.2078 127.5470 55.7766 40.7210 176.8087 19 G 3.9891 8.8439 110.3350 44.4745 0.0000 171.1663 20 K 2.7789 7.9907 120.2955 54.8515 32.1403 174.8563 21 P 4.4840 0.0000 0.0000 62.9984 32.4626 175.3425 22 E 4.7109 8.7962 121.3716 54.5922 32.0546 174.8609 23 I 4.4613 8.3726 118.7587 59.5742 39.2375 174.9555 24 D 4.6816 8.8900 128.8155 52.5111 41.0838 176.6895 25 D 4.3949 8.7384 126.8151 56.9777 41.3092 178.1024 26 D 4.5053 8.1684 118.6746 56.6920 40.9528 177.3929 27 T 4.2289 8.0527 106.4903 60.8677 69.8501 174.9658 28 G 3.9190 8.4315 110.9954 46.4762 0.0000 172.5577 29 L 4.9352 7.5287 118.1376 52.4360 45.3435 175.6705 30 V 4.7946 8.6916 123.3492 61.3178 33.5761 174.4959 31 S 5.2325 8.8268 122.8432 57.1408 65.6943 173.0462 32 Y 5.0013 7.8515 119.2177 57.0797 40.5660 172.8721 33 H 5.4573 9.2774 116.0332 54.5243 33.0357 173.4424 34 D 5.1378 8.7018 123.6931 53.4092 39.7902 176.2331 35 Q 4.0954 9.1143 116.7293 59.7516 28.4928 178.8484 36 Q 4.0034 8.0302 114.8211 58.4731 28.8727 178.6995 37 G 4.5072 7.9232 117.3924 45.7536 0.0000 172.4635 38 N 4.0489 8.0098 118.5195 53.7207 38.9322 174.4138 39 A 4.1402 8.2794 125.8259 51.8311 19.2851 176.3469 *41 Q 4.4921 8.2299 117.4144 56.3256 29.8736 174.4267 42 I 4.7793 9.0231 121.8474 58.8625 42.1415 174.0538 43 N 4.5429 8.8341 125.1365 53.6367 39.2873 175.8841 44 R 3.8485 8.6892 123.8911 59.5641 30.2565 178.1627 45 D 4.6054 8.0634 114.4183 55.1574 39.1220 176.2517 46 D 4.5863 8.0425 119.7807 54.6672 41.5863 175.8665 47 V 4.2388 7.9270 120.1903 61.5835 32.8277 175.0769 48 S 4.5341 9.2919 123.9250 60.1901 63.6972 173.8722 49 Q 4.7137 7.6578 116.5896 54.1585 32.6189 175.0546 50 I 4.4642 8.4227 123.1256 59.8939 38.2600 174.5155 51 I 4.2710 8.7073 128.8866 60.0836 38.7445 174.5788 52 E 4.4410 8.6336 127.1391 54.1213 32.0820 174.6114 53 R 4.4099 8.1856 127.2857 54.8177 31.8462 174.8871 54 L 4.2972 8.3439 126.8087 53.8102 42.6370 176.4257 55 E 4.0873 8.6054 124.9107 56.1569 30.3992 175.4674 56 H 4.7063 8.3760 121.6496 54.3247 32.2145 172.8432 57 H 4.6364 8.5532 121.3851 55.6471 30.0800 174.9943 58 H 4.4411 8.7583 116.3261 56.2332 29.9337 174.4079 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 2 S 8.33 4.39 0.00 3.85 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 S 7.79 4.67 0.00 3.79 3.37 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 4 D 9.08 5.12 0.00 2.71 2.41 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 5 Y 8.38 5.07 0.00 3.06 2.84 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 0.00 0.00 0.00 6 V 8.75 4.68 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 1.36 0.00 0.00 0.93 0.00 0.00 *8 A 8.64 4.62 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 9 T 8.54 4.37 4.31 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 1.18 0.00 0.00 10 K 10.04 4.20 0.00 1.85 1.88 0.00 1.63 0.00 0.00 1.72 0.00 0.00 3.02 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.45 1.33 7.81 11 D 8.23 4.53 0.00 2.80 2.77 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 0.00 0.00 0.00 12 G 7.32 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.00 4.11 0.00 1.90 1.82 0.00 3.17 0.00 0.00 3.18 7.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.68 0.00 *15 I 8.20 4.13 1.68 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.02 0.78 0.00 0.00 16 L 8.52 4.37 0.00 1.58 1.64 0.94 0.89 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 17 T 8.88 4.81 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 1.39 0.00 0.00 18 D 9.21 4.63 0.00 2.85 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.84 3.99 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 0.00 0.00 0.00 20 K 7.99 2.78 0.00 1.17 1.47 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.84 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.09 0.54 7.81 21 P 0.00 4.48 0.00 2.05 1.99 0.00 3.08 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.93 0.00 22 E 8.80 4.71 0.00 1.94 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.33 0.00 23 I 8.37 4.46 1.87 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 1.22 0.59 0.90 0.00 0.00 24 D 8.89 4.68 0.00 2.74 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 25 D 8.74 4.39 0.00 2.70 2.72 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 26 D 8.17 4.51 0.00 2.85 2.72 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 27 T 8.05 4.23 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 28 G 8.43 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 L 7.53 4.94 0.00 1.59 1.54 0.97 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 30 V 8.69 4.79 2.26 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 0.89 0.00 0.00 0.93 0.00 0.00 31 S 8.83 5.23 0.00 3.88 3.92 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.85 5.00 0.00 2.94 2.90 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 33 H 9.28 5.46 0.00 3.07 3.18 0.00 5.90 0.00 0.00 0.00 0.00 6.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 D 8.70 5.14 0.00 2.77 2.87 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 0.00 0.00 0.00 35 Q 9.11 4.10 0.00 2.09 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.03 6.98 0.00 0.00 0.00 0.00 0.00 2.43 2.40 0.00 36 Q 8.03 4.00 0.00 2.15 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.23 0.00 0.00 0.00 0.00 0.00 2.50 2.35 0.00 37 G 7.92 4.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.01 4.05 0.00 3.05 2.74 0.00 0.00 7.02 7.71 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 39 A 8.28 4.14 1.16 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 0.00 0.00 *41 Q 8.23 4.49 0.00 2.21 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.63 6.68 0.00 0.00 0.00 0.00 0.00 2.19 2.37 0.00 42 I 9.02 4.78 2.02 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 1.25 1.71 0.94 0.00 0.00 43 N 8.83 4.54 0.00 2.90 2.74 0.00 0.00 6.68 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 44 R 8.69 3.85 0.00 1.81 1.93 0.00 3.10 0.00 0.00 3.22 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 45 D 8.06 4.61 0.00 2.80 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.04 4.59 0.00 2.94 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.93 4.24 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 0.74 0.00 0.00 0.98 0.00 0.00 48 S 9.29 4.53 0.00 4.03 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 Q 7.66 4.71 0.00 1.87 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.94 6.99 0.00 0.00 0.00 0.00 0.00 2.24 2.35 0.00 50 I 8.42 4.46 1.91 0.00 0.00 0.82 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 0.85 1.02 0.00 0.00 51 I 8.71 4.27 1.86 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.75 0.87 0.00 0.00 52 E 8.63 4.44 0.00 1.70 1.65 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 1.74 1.47 0.00 53 R 8.19 4.41 0.00 1.84 1.78 0.00 3.10 0.00 0.00 3.12 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.54 0.00 54 L 8.34 4.30 0.00 1.55 1.43 0.86 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.61 4.09 0.00 2.04 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 2.10 2.27 0.00 56 H 8.38 4.71 0.00 3.04 3.10 0.00 5.94 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 H 8.55 4.64 0.00 3.01 3.16 0.00 5.83 0.00 0.00 0.00 0.00 6.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 H 8.76 4.44 0.00 3.31 3.36 0.00 5.75 0.00 0.00 0.00 0.00 6.91 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.