NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.2835 8.2644 123.5785 51.6673 19.7668 176.4408 2 I 3.7010 8.2241 123.9856 60.4839 38.5969 174.3701 3 N 4.8835 8.3826 124.8214 52.4059 40.5003 171.1487 4 R 4.9760 8.1608 121.4608 53.9119 33.4013 173.2415 5 L 4.7228 9.1867 128.7153 53.2698 44.8057 174.7251 6 Q 5.2566 8.6199 124.5871 54.0667 31.3493 174.8467 7 L 4.5546 9.2708 126.3933 53.6402 45.9665 174.6171 8 V 4.8703 8.7224 126.5084 61.7152 32.3655 174.4408 9 A 4.8696 9.0065 129.1131 50.7045 23.4689 174.4977 10 T 4.6221 8.6952 116.6705 62.4581 70.2777 174.3957 11 L 4.1788 8.9417 129.7702 55.5858 42.5483 177.2956 12 V 3.9071 8.8671 127.8184 64.9850 32.2079 175.5434 13 E 4.9383 7.7080 115.7614 55.5785 32.4520 174.0005 14 R 5.0471 8.2530 115.9495 54.7147 32.6953 174.5733 15 E 4.4331 9.0952 121.4485 54.4644 31.1809 179.7120 16 V 4.2357 8.1806 126.5760 62.7726 32.9641 178.9351 *18 R 4.1981 8.7476 118.0744 56.1516 30.8744 172.0001 19 Y 5.3171 8.3142 115.0134 56.4181 42.1601 175.8129 20 T 4.4139 8.6477 112.4232 59.8396 70.2554 174.0670 21 P 4.4221 0.0000 0.0000 65.7446 31.0599 177.3590 22 A 4.0564 7.9301 119.8625 53.2636 18.6041 177.9796 23 G 3.9415 8.6109 104.5412 44.8742 0.0000 173.4188 24 V 4.0933 7.7510 121.3211 61.2950 32.4942 173.9072 25 P 4.5230 0.0000 0.0000 63.0589 32.6312 175.3441 26 I 4.9887 8.4672 122.3066 59.7563 41.4123 174.6639 27 V 4.2527 8.5724 126.3330 61.1384 34.0611 174.1239 28 N 5.2159 8.6585 125.7309 52.9163 40.5000 173.9453 29 C 5.0347 9.1028 116.5965 57.2410 34.1898 172.0112 30 L 5.0443 8.9931 121.1479 53.2428 44.3542 174.9996 31 L 5.2733 8.7857 125.5341 53.0093 45.1993 175.1774 32 S 4.9594 8.9325 116.5444 56.6547 64.9597 171.9440 33 Y 4.7329 8.7904 128.3678 55.9284 41.2193 174.6251 34 S 4.3598 6.7194 120.9725 57.0962 66.9647 174.1099 35 G 3.8806 7.2390 111.5037 45.9762 0.0000 171.5161 36 Q 5.2202 8.7468 117.4866 54.2689 33.7989 176.2737 37 A 4.6231 8.2534 123.4411 52.5003 18.5908 178.5757 *39 E 4.0827 8.9588 120.2790 58.1961 30.9113 174.8196 *42 A 4.0200 7.7895 119.5733 52.1765 19.5795 176.3827 43 A 4.2797 8.6145 125.8952 52.9702 19.1086 176.6210 44 R 4.6228 8.4790 120.1462 54.4906 33.5558 174.1218 45 Q 4.5403 8.8903 128.1523 56.1656 30.1635 175.1159 46 V 4.6659 9.3191 125.8199 61.1761 34.8924 173.7521 47 E 5.3351 8.7616 127.7189 54.7613 32.7418 173.8911 48 F 4.8732 8.3399 119.4464 56.6625 41.6300 172.6981 49 S 5.3087 9.0050 114.9860 57.0445 66.2668 173.5742 50 I 4.7693 8.6367 121.6157 59.5516 41.7098 174.1376 51 E 4.7564 8.9914 128.0548 56.8089 30.9612 175.5460 52 A 5.3144 9.0409 124.1785 51.2726 23.7379 174.4954 53 L 4.7133 8.2552 116.6722 55.0709 44.1679 174.2884 54 G 4.3897 8.8169 107.4635 44.3435 0.0000 171.6863 55 A 5.1559 8.4215 125.0085 49.9185 21.8515 177.5684 56 G 3.7174 8.9884 108.8273 46.1721 0.0000 177.0458 57 K 3.9329 8.5672 122.1029 55.9554 31.8513 178.3708 *59 A 4.1983 8.1961 121.3635 51.9694 20.5088 180.0555 60 S 4.0964 7.8147 111.0106 61.6005 62.9895 176.7556 61 V 3.7308 7.9563 121.0331 66.1571 31.3407 178.1535 62 L 3.9981 7.8245 118.1615 57.6745 41.3056 178.6208 63 D 4.4822 8.0406 117.1188 55.9486 41.1614 176.7043 64 R 4.4970 7.4719 113.3001 55.8915 30.1753 175.5506 65 I 4.1694 7.5281 120.3876 60.0055 38.4773 175.4697 66 A 4.1631 8.3815 128.4267 50.9599 19.0198 175.0082 67 P 4.3981 0.0000 0.0000 64.2388 31.8203 176.7713 68 G 4.0498 9.1074 110.7155 45.4262 0.0000 174.1291 69 T 4.1164 7.7323 117.2662 63.3073 69.8574 173.9194 70 V 4.3995 8.2613 125.5903 62.1787 33.1457 174.4721 71 L 5.0613 9.2760 127.6744 52.9284 45.5387 175.2999 72 E 4.7209 9.5035 124.6560 55.3553 30.6156 174.3676 73 C 5.5037 9.3574 125.8074 58.1016 31.5835 173.6178 74 V 5.0281 8.4668 120.0655 60.1762 34.6940 175.4245 75 G 4.4962 8.4029 109.6964 47.0606 0.0000 171.5626 76 F 5.5060 7.9028 115.1314 55.3450 41.8814 174.2426 77 L 5.1477 8.8763 119.4541 54.2381 43.2315 175.7100 78 A 4.6995 8.4256 121.7546 50.8497 23.4575 175.2182 79 R 4.3855 8.4649 119.8906 55.9282 30.3845 176.2139 80 K 4.0466 8.9928 128.7345 58.3162 32.1900 177.0312 81 H 4.9562 7.7851 118.3659 55.8973 29.2922 173.7003 *86 A 4.1938 7.0624 122.2456 52.0047 20.0205 175.4439 87 L 5.3678 8.4654 118.9791 52.9086 45.3504 176.3725 88 V 4.6443 8.6206 120.0964 59.9563 35.3863 174.4704 89 F 4.8579 9.2014 126.4196 57.8169 40.3917 174.2849 90 H 4.4999 9.0768 125.8547 54.8715 29.5220 174.8415 91 I 4.0855 7.6448 126.0184 60.5315 37.1354 176.1549 92 S 4.7046 9.1931 121.6729 58.3728 65.4775 174.1317 93 G 4.3298 7.8012 107.3295 44.7207 0.0000 171.3674 94 L 5.2961 8.3668 123.8442 53.7642 45.5396 174.4894 95 E 4.8495 8.8779 122.5720 55.4199 34.5769 174.3282 96 H 4.9442 8.7638 118.3936 56.5475 30.4532 175.5211 97 H 4.3875 8.4078 116.2565 56.5097 28.9985 175.1983 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 A 8.26 4.28 1.26 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 0.00 0.00 0.00 2 I 8.22 3.70 1.87 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.98 0.91 0.00 0.00 3 N 8.38 4.88 0.00 2.68 2.68 0.00 0.00 6.74 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 4 R 8.16 4.98 0.00 1.86 1.78 0.00 3.30 0.00 0.00 3.19 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.69 0.00 5 L 9.19 4.72 0.00 1.59 1.30 0.70 -0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 6 Q 8.62 5.26 0.00 1.94 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.45 0.00 0.00 0.00 0.00 0.00 2.30 2.35 0.00 7 L 9.27 4.55 0.00 1.51 1.52 0.69 0.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 8 V 8.72 4.87 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 0.87 0.00 0.00 1.00 0.00 0.00 9 A 9.01 4.87 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 10 T 8.70 4.62 4.19 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 1.17 0.00 0.00 11 L 8.94 4.18 0.00 1.72 1.53 0.96 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 12 V 8.87 3.91 2.18 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 0.82 0.00 0.00 0.97 0.00 0.00 13 E 7.71 4.94 0.00 2.02 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.27 0.00 14 R 8.25 5.05 0.00 1.73 1.85 0.00 3.01 0.00 0.00 3.20 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.62 0.00 15 E 9.10 4.43 0.00 1.79 1.91 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 2.31 2.38 0.00 16 V 8.18 4.24 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 0.79 0.00 0.00 0.93 0.00 0.00 *18 R 8.75 4.20 0.00 1.96 2.08 0.00 2.95 0.00 0.00 3.31 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.60 0.00 19 Y 8.31 5.32 0.00 2.78 2.88 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 20 T 8.65 4.41 4.28 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 1.28 0.00 0.00 21 P 0.00 4.42 0.00 2.21 2.26 0.00 3.79 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 2.02 2.00 0.00 22 A 7.93 4.06 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.61 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.75 4.09 2.13 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 0.97 0.00 0.00 0.97 0.00 0.00 25 P 0.00 4.52 0.00 1.99 2.10 0.00 3.75 0.00 0.00 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.03 0.00 26 I 8.47 4.99 1.77 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 1.06 0.73 0.83 0.00 0.00 27 V 8.57 4.25 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.00 0.00 0.00 0.89 0.00 0.00 28 N 8.66 5.22 0.00 2.65 2.67 0.00 0.00 6.61 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 29 C 9.10 5.03 0.00 3.05 2.95 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 30 L 8.99 5.04 0.00 1.74 1.52 1.07 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 31 L 8.79 5.27 0.00 1.72 1.58 1.13 0.36 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 32 S 8.93 4.96 0.00 3.81 3.61 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.79 4.73 0.00 2.49 1.54 0.00 0.00 0.00 0.00 0.00 0.00 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 S 6.72 4.36 0.00 3.43 3.48 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.24 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 36 Q 8.75 5.22 0.00 2.04 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.73 0.00 0.00 0.00 0.00 0.00 2.38 2.32 0.00 37 A 8.25 4.62 1.02 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 0.00 0.00 *39 E 8.96 4.08 0.00 1.97 2.02 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 2.19 2.31 0.00 *42 A 7.79 4.02 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 43 A 8.61 4.28 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 44 R 8.48 4.62 0.00 1.87 1.75 0.00 3.11 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 1.55 1.58 0.00 45 Q 8.89 4.54 0.00 2.10 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.46 0.00 0.00 0.00 0.00 0.00 2.34 2.43 0.00 46 V 9.32 4.67 2.43 0.00 0.00 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 0.00 0.00 1.10 0.00 0.00 47 E 8.76 5.34 0.00 1.96 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.32 0.00 48 F 8.34 4.87 0.00 3.17 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 49 S 9.01 5.31 0.00 3.81 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 I 8.64 4.77 2.20 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.41 1.12 0.00 0.00 51 E 8.99 4.76 0.00 1.97 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 2.43 2.28 0.00 52 A 9.04 5.31 1.19 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 0.00 0.00 53 L 8.26 4.71 0.00 1.74 1.72 0.67 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 54 G 8.82 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 0.00 0.00 0.00 0.00 55 A 8.42 5.16 1.19 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 0.00 0.00 56 G 8.99 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 0.00 0.00 0.00 57 K 8.57 3.93 0.00 1.85 1.80 0.00 1.64 0.00 0.00 1.82 0.00 0.00 3.03 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.51 1.51 7.81 *59 A 8.20 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 60 S 7.81 4.10 0.00 3.97 3.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 V 7.96 3.73 2.06 0.00 0.00 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 0.99 0.00 0.00 62 L 7.82 4.00 0.00 1.67 1.65 0.84 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 63 D 8.04 4.48 0.00 2.83 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 R 7.47 4.50 0.00 1.89 1.98 0.00 3.11 0.00 0.00 3.22 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.57 0.00 65 I 7.53 4.17 1.97 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 1.27 0.85 0.87 0.00 0.00 66 A 8.38 4.16 1.25 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 0.00 0.00 0.00 0.00 0.00 0.00 67 P 0.00 4.40 0.00 2.04 2.18 0.00 3.63 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.08 0.00 68 G 9.11 4.05 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 0.00 0.00 0.00 69 T 7.73 4.12 4.17 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 1.02 0.00 0.00 70 V 8.26 4.40 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.00 0.00 0.88 0.00 0.00 71 L 9.28 5.06 0.00 1.57 1.53 0.91 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 72 E 9.50 4.72 0.00 2.24 1.89 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 2.28 2.33 0.00 73 C 9.36 5.50 0.00 3.28 2.86 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 74 V 8.47 5.03 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 0.78 0.00 0.00 1.02 0.00 0.00 75 G 8.40 4.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 F 7.90 5.51 0.00 3.18 3.22 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 77 L 8.88 5.15 0.00 1.64 1.67 0.87 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 78 A 8.43 4.70 1.26 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 0.00 0.00 0.00 79 R 8.46 4.39 0.00 1.86 1.87 0.00 3.28 0.00 0.00 3.22 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.62 0.00 80 K 8.99 4.05 0.00 1.70 1.66 0.00 1.88 0.00 0.00 1.75 0.00 0.00 3.03 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.37 1.38 7.81 81 H 7.79 4.96 0.00 3.28 3.42 0.00 5.81 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 *86 A 7.06 4.19 1.26 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 0.00 0.00 0.00 87 L 8.47 5.37 0.00 1.50 1.57 0.90 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 88 V 8.62 4.64 2.09 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 0.78 0.00 0.00 0.92 0.00 0.00 89 F 9.20 4.86 0.00 2.99 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 90 H 9.08 4.50 0.00 1.43 2.26 0.00 5.68 0.00 0.00 0.00 0.00 6.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 I 7.64 4.09 1.58 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.24 -0.30 0.79 0.00 0.00 92 S 9.19 4.70 0.00 3.97 4.27 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 93 G 7.80 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 L 8.37 5.30 0.00 1.58 1.48 0.89 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 95 E 8.88 4.85 0.00 1.99 1.78 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 2.24 2.32 0.00 96 H 8.76 4.94 0.00 3.04 3.38 0.00 5.79 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 H 8.41 4.39 0.00 3.25 3.40 0.00 5.88 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.