NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.4377 8.3193 115.4126 58.3722 64.2032 173.0503 2 S 4.1354 8.5562 114.0068 58.3289 63.2667 172.5738 3 N 4.7727 8.4851 121.5668 51.2292 41.8921 175.2433 4 A 3.9973 8.5179 131.0368 54.9430 18.5015 178.7667 5 K 3.8702 8.0550 117.5978 59.8077 32.3617 178.9165 6 I 3.6945 8.4267 120.4096 64.4848 37.0177 178.1256 7 D 4.3774 8.1048 119.7556 57.4075 40.5570 178.7271 8 Q 3.9635 8.2011 119.9849 59.0875 28.9960 178.1448 9 L 3.9788 8.1385 120.1962 57.9415 41.6966 179.6573 10 S 4.1010 8.4829 115.4503 61.6081 62.7867 176.7399 11 S 4.0846 8.1143 115.6707 61.6245 62.1029 175.9486 12 D 4.3769 8.4139 121.8999 57.3582 40.4151 179.0449 13 V 3.5875 8.1447 119.1403 65.9452 31.5324 178.1421 14 Q 3.9929 8.1940 117.8806 59.2569 28.4830 178.9191 15 T 3.8688 8.0367 116.6986 66.5139 68.4412 176.6867 16 L 3.9673 8.1512 121.0506 57.9037 41.7078 179.0477 17 N 4.2566 8.4554 116.4959 56.5560 38.4425 177.2971 18 A 4.0030 7.9527 121.6888 55.1561 18.4976 179.8410 19 K 3.8982 8.4189 117.4684 59.4722 32.0812 179.8741 20 V 3.5839 8.2304 118.9971 66.1194 31.6471 177.8289 21 D 4.3742 8.1509 118.6773 57.3154 40.5306 178.6625 22 Q 3.9416 8.3748 120.2687 59.2942 29.0846 178.1994 23 L 3.9804 8.0493 119.9586 57.9576 41.5714 179.7634 24 S 4.1420 8.1160 115.0964 61.6389 62.7165 176.5179 25 N 4.3490 7.9864 118.7272 56.3500 38.3214 177.1853 26 D 4.3511 8.3931 120.6470 57.3362 40.8932 179.0944 27 V 3.5655 8.1358 119.0216 66.0837 31.3655 177.5522 28 N 4.2921 8.0888 115.2119 56.6600 38.5525 176.3165 29 A 4.1200 8.4736 122.6811 55.3453 18.4259 179.3048 30 M 4.0362 8.2384 116.6286 58.5388 32.2008 178.5549 31 R 3.9164 7.7090 118.2011 59.5357 30.2623 179.1330 32 S 4.1618 7.8166 113.9722 61.5615 62.7438 176.5489 33 D 4.3642 7.8984 121.3760 57.1072 40.6528 178.7359 34 V 3.5755 7.9871 118.9596 66.0850 31.5610 177.9187 35 Q 3.9905 8.3034 119.1324 58.9760 28.8546 178.0633 36 A 3.9727 7.9597 121.7345 54.9454 18.4023 179.4769 37 A 3.8965 8.0919 119.2279 55.2383 18.5560 179.5918 38 K 3.8126 8.3697 118.5575 60.0302 32.2170 178.6860 39 D 4.3828 8.5762 119.4293 57.3250 40.7073 178.2362 40 D 4.3692 8.3525 118.4071 56.8493 41.1504 178.2585 41 A 3.9493 8.2295 121.5035 55.0813 18.3846 179.4501 42 A 3.9421 8.0611 119.3598 55.1915 18.4081 179.8422 43 R 3.8198 8.0243 117.1398 59.3886 30.1650 178.6637 44 A 3.9790 7.9203 120.5439 55.4303 18.4340 179.4533 45 N 4.3351 8.3217 115.0552 56.2530 38.5344 177.5543 46 Q 4.0904 8.4906 121.5245 59.3058 28.9866 178.3344 47 R 3.9500 7.8049 117.6994 59.4658 30.4238 178.7419 48 L 4.1631 8.0271 118.5848 57.8933 41.1701 179.3092 49 D 4.4183 8.2760 118.9810 57.3789 40.5500 178.3693 50 N 4.2869 8.2011 115.8547 55.1234 38.7776 175.4093 51 M 4.7431 7.5024 115.4058 54.5885 32.8893 177.4954 52 A 4.2041 8.2163 124.9364 55.9702 18.5658 178.9834 *53 T 4.3442 7.8368 105.4508 61.0950 68.9739 179.0726 54 K 4.2670 7.7927 121.0235 57.6615 34.2500 175.7141 55 Y 4.7460 8.4542 117.7864 56.6361 41.0996 176.2478 56 R 4.3004 8.6277 121.0010 56.4017 30.5739 173.1652 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 S 8.32 4.44 0.00 3.99 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 2 S 8.56 4.14 0.00 4.08 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 3 N 8.49 4.77 0.00 2.75 2.69 0.00 0.00 7.04 8.17 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 4 A 8.52 4.00 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 5 K 8.05 3.87 0.00 1.88 2.04 0.00 1.62 0.00 0.00 1.82 0.00 0.00 3.04 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.51 1.59 7.81 6 I 8.43 3.69 2.01 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 1.52 0.56 0.91 0.00 0.00 7 D 8.10 4.38 0.00 2.86 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 8 Q 8.20 3.96 0.00 2.22 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.35 2.27 0.00 9 L 8.14 3.98 0.00 1.90 1.70 0.92 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 10 S 8.48 4.10 0.00 3.97 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 S 8.11 4.08 0.00 3.90 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.41 4.38 0.00 2.83 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 8.14 3.59 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 1.12 0.00 0.00 0.95 0.00 0.00 14 Q 8.19 3.99 0.00 2.30 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.58 0.00 0.00 0.00 0.00 0.00 2.58 2.55 0.00 15 T 8.04 3.87 4.40 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 1.21 0.00 0.00 16 L 8.15 3.97 0.00 1.85 1.71 0.92 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 17 N 8.46 4.26 0.00 2.90 2.89 0.00 0.00 6.97 7.17 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 18 A 7.95 4.00 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 19 K 8.42 3.90 0.00 2.01 1.87 0.00 1.79 0.00 0.00 1.57 0.00 0.00 2.83 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.46 1.32 7.81 20 V 8.23 3.58 2.28 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 1.03 0.00 0.00 0.95 0.00 0.00 21 D 8.15 4.37 0.00 2.92 2.70 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.37 3.94 0.00 2.23 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.77 0.00 0.00 0.00 0.00 0.00 2.35 2.44 0.00 23 L 8.05 3.98 0.00 2.03 1.71 0.97 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.12 4.14 0.00 4.13 3.91 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.99 4.35 0.00 2.95 2.86 0.00 0.00 7.05 7.36 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 26 D 8.39 4.35 0.00 2.82 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 V 8.14 3.57 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 0.99 0.00 0.00 0.96 0.00 0.00 28 N 8.09 4.29 0.00 2.83 2.96 0.00 0.00 7.27 7.58 0.00 0.00 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 A 8.47 4.12 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 30 M 8.24 4.04 0.00 2.11 2.24 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.58 0.00 31 R 7.71 3.92 0.00 2.14 1.97 0.00 3.18 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.86 0.00 32 S 7.82 4.16 0.00 4.01 3.91 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.90 4.36 0.00 2.85 2.71 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 0.00 0.00 0.00 34 V 7.99 3.58 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 1.04 0.00 0.00 0.96 0.00 0.00 35 Q 8.30 3.99 0.00 2.32 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.42 0.00 36 A 7.96 3.97 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.09 3.90 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 38 K 8.37 3.81 0.00 1.97 1.97 0.00 1.75 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.37 7.81 39 D 8.58 4.38 0.00 2.89 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 D 8.35 4.37 0.00 2.90 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 41 A 8.23 3.95 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 42 A 8.06 3.94 1.39 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 0.00 0.00 0.00 43 R 8.02 3.82 0.00 1.99 2.05 0.00 3.10 0.00 0.00 3.37 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.65 0.00 44 A 7.92 3.98 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 45 N 8.32 4.34 0.00 2.75 2.88 0.00 0.00 6.73 7.46 0.00 0.00 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 Q 8.49 4.09 0.00 2.22 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.77 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 47 R 7.80 3.95 0.00 2.03 2.00 0.00 3.22 0.00 0.00 3.22 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.86 0.00 48 L 8.03 4.16 0.00 1.90 1.73 0.92 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 49 D 8.28 4.42 0.00 2.88 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 50 N 8.20 4.29 0.00 2.94 2.90 0.00 0.00 6.83 7.18 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 51 M 7.50 4.74 0.00 2.06 2.46 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.74 0.00 52 A 8.22 4.20 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 *53 T 7.84 4.34 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 54 K 7.79 4.27 0.00 1.80 1.84 0.00 1.80 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.31 0.98 7.81 55 Y 8.45 4.75 0.00 2.94 2.81 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 0.00 0.00 0.00 56 R 8.63 4.30 0.00 1.77 1.62 0.00 3.30 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 1.43 1.15 0.00 * Residues marked with a * may have inaccurate shift predictions.