NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 R 4.3412 8.2393 119.7078 56.4172 31.3073 174.8679 7 T 4.5725 7.8981 112.6630 58.5721 73.5384 171.3732 8 E 4.2487 9.3081 123.0001 58.8128 29.9074 180.6862 9 E 4.0047 8.0252 118.5868 59.0880 29.6460 179.0795 10 V 3.2656 7.6613 118.3831 65.7931 30.9859 177.5639 11 D 4.3760 7.9999 118.6937 57.7897 40.7225 178.4158 12 H 4.2062 8.0625 118.2531 59.2751 29.8762 176.9324 13 L 3.9391 7.6363 121.5540 58.3257 41.8791 179.0345 14 F 4.6479 8.1310 117.7935 60.5935 38.5789 177.4612 15 E 3.9978 8.5744 117.7839 59.2901 29.5728 178.8744 16 A 3.9546 8.0009 120.6434 55.3308 18.4979 179.8193 17 I 3.3445 7.7164 118.1617 64.3342 36.9482 178.6673 18 L 4.0807 8.2607 119.3658 56.9688 41.4804 178.2007 19 C 4.3628 7.5113 112.4370 57.4531 30.5005 173.8457 20 L 4.2583 7.1037 122.0927 54.9228 41.7295 176.8978 21 K 4.5019 9.0549 121.3361 56.4006 34.4488 175.9488 22 N 4.9949 7.6310 115.1748 50.3726 41.5169 175.0957 23 K 3.9792 8.6827 119.4126 59.7807 32.0262 179.3797 24 E 4.2447 8.3177 118.3434 59.5810 29.4516 179.0931 25 E 4.1156 9.0497 119.0406 59.3617 29.3998 179.2605 26 C 4.3915 7.9968 116.5615 63.0497 28.2434 175.3988 27 Y 4.1817 7.9824 118.2747 61.6287 37.3766 179.0259 28 T 3.9412 8.1367 116.2854 66.6766 68.5830 176.4933 29 F 4.1902 8.4096 122.2880 61.4724 39.5508 177.5201 30 F 3.9654 8.6090 117.6203 60.1966 38.4485 177.5698 31 E 4.3217 8.1915 117.5592 58.9163 29.2676 178.7293 32 D 4.3949 7.2616 117.3988 57.2576 41.0103 178.4325 33 V 3.6131 7.1725 117.3754 63.8760 31.7682 175.6442 34 C 4.9994 7.6197 115.0282 57.7231 30.8780 174.1375 35 T 4.2795 8.5302 112.3657 61.2765 70.5942 175.8304 36 I 3.7098 8.2899 122.7314 64.9149 37.1554 178.4520 37 N 4.3715 8.1210 116.6676 56.2291 38.4348 177.1738 38 E 3.9830 8.4235 120.2036 59.2682 29.5673 179.1100 39 L 3.9294 8.1440 120.4588 58.2553 42.1092 179.0771 40 L 4.0385 8.3094 119.2187 57.6769 41.4802 179.5420 41 S 4.1096 8.2277 113.3268 61.3057 62.3623 176.1755 42 L 4.0382 7.9981 121.7689 57.7713 41.3115 179.4510 43 S 4.1322 8.2269 113.1253 61.3860 62.3045 175.9297 44 Q 3.9857 8.4600 122.6119 59.4006 28.7553 178.4975 45 R 3.9688 8.1364 119.0443 59.2730 30.0952 178.8893 46 F 4.3198 8.4852 120.5683 61.2212 39.2087 176.9085 47 E 3.8608 8.3205 118.2977 59.0156 29.5023 178.5926 48 V 3.5697 7.9010 117.5830 65.8918 31.9218 177.3209 49 A 3.8360 7.7669 120.5113 54.9522 18.0985 179.9528 50 K 2.9988 7.5072 113.8462 57.5430 32.0108 178.1438 *52 L 4.2360 7.8809 119.8241 54.5736 43.4467 179.2519 53 T 3.9428 7.7158 107.5603 64.2794 68.8222 175.0389 54 D 4.4090 7.7144 119.7039 54.1474 40.9934 176.1727 55 K 3.9362 7.7175 117.6662 57.4244 29.9492 176.2915 56 R 4.2160 7.8583 116.3081 55.7574 31.0272 177.4959 57 T 4.2565 8.1592 110.7704 61.8372 70.9566 175.1648 58 Y 4.0427 8.7597 119.7788 61.1481 37.8682 178.8233 59 L 3.9940 8.0496 119.5014 57.8467 41.7230 178.6470 60 D 4.3375 8.1760 117.7543 57.6415 41.0538 178.4796 61 I 3.6203 7.9274 120.2014 64.4916 37.1157 178.4803 62 S 4.1361 8.5492 114.3722 61.1420 61.9816 175.7696 63 E 3.9074 8.1090 121.2611 59.1987 29.5136 178.4780 64 K 4.0894 8.1741 118.8641 59.1817 32.4315 178.0948 65 T 4.3547 8.1502 107.7530 61.2032 69.6205 175.8985 66 G 3.8934 8.1923 109.2743 45.1856 0.0000 173.7242 67 A 4.1211 7.6483 123.3806 51.6048 19.1163 178.4536 68 S 4.4140 8.4011 117.0446 58.1580 65.3340 175.5186 69 T 3.9545 8.5959 119.1076 67.0474 68.1729 176.4904 70 A 4.0389 7.9851 121.8171 55.5082 18.5049 179.6109 71 T 3.8232 7.8641 114.1618 66.7647 68.4439 176.8966 72 I 3.4984 7.7862 121.5780 64.4777 37.0382 178.4241 73 S 4.2580 8.4850 116.2840 61.9368 62.6981 177.1780 74 R 3.9354 8.0472 120.4163 59.2298 29.8368 179.2238 75 V 3.6178 7.8819 117.9884 66.0689 31.4965 177.4303 76 N 4.2780 8.4547 117.1001 56.7689 38.7710 176.6915 77 R 4.0754 8.3210 120.1288 59.6088 30.1911 178.7674 78 S 4.2076 8.1458 114.9544 61.5275 62.6843 176.0938 79 L 4.0995 8.3442 122.0994 58.4724 41.7883 178.6876 80 N 4.4142 8.2549 114.7795 56.0573 38.8585 176.3852 81 Y 4.5493 8.4624 114.4038 59.1468 39.2446 177.1922 82 G 4.1144 8.4269 114.7954 46.0090 0.0000 174.5298 83 N 4.5779 8.7818 120.4821 52.9761 38.0220 174.6763 84 D 4.5144 8.1354 117.4374 55.3088 38.3444 176.3154 85 G 3.7443 8.1530 110.3360 48.7112 0.0000 175.7058 86 Y 3.8612 7.8338 117.5487 60.9129 38.1156 179.3251 87 E 4.3898 7.5132 120.3931 56.2559 28.8630 178.9014 *89 V 4.0652 7.9282 112.4049 60.9797 33.6831 178.0457 90 F 4.5283 8.0296 117.6989 60.8708 39.0189 177.0393 91 S 4.3396 8.4115 115.9829 61.6913 62.9781 177.3916 92 R 3.9846 7.4871 119.4127 56.2589 29.1008 177.9713 *94 K 4.3032 8.1443 119.2962 55.9090 34.1390 177.4498 95 E 3.9786 8.0950 118.2502 58.8891 29.6462 178.7652 96 K 3.8622 8.3054 118.9785 59.6100 32.1346 177.0770 97 E 4.0248 7.5894 117.2941 59.2949 29.7183 177.1217 98 T 4.1699 8.1180 117.6510 62.2350 67.6912 172.9714 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 6 R 8.24 4.34 0.00 1.83 1.98 0.00 3.15 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.66 0.00 7 T 7.90 4.57 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 1.19 0.00 0.00 8 E 9.31 4.25 0.00 2.01 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 2.39 2.24 0.00 9 E 8.03 4.00 0.00 1.93 1.96 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 2.37 2.28 0.00 10 V 7.66 3.27 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.29 0.00 0.00 0.79 0.00 0.00 11 D 8.00 4.38 0.00 2.93 2.74 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 0.00 0.00 0.00 12 H 8.06 4.21 0.00 3.30 3.44 0.00 5.61 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.64 3.94 0.00 1.76 1.60 1.10 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 14 F 8.13 4.65 0.00 3.24 2.92 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 15 E 8.57 4.00 0.00 2.09 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.51 0.00 16 A 8.00 3.95 1.06 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 0.00 0.00 0.00 0.00 0.00 0.00 17 I 7.72 3.34 1.95 0.00 0.00 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 1.59 0.91 1.00 0.00 0.00 18 L 8.26 4.08 0.00 1.69 1.70 0.95 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 19 C 7.51 4.36 0.00 3.08 2.96 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 20 L 7.10 4.26 0.00 1.71 1.62 0.79 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 21 K 9.05 4.50 0.00 1.84 1.81 0.00 1.68 0.00 0.00 1.82 0.00 0.00 3.01 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.35 1.31 7.81 22 N 7.63 4.99 0.00 2.97 2.90 0.00 0.00 6.28 6.45 0.00 0.00 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 K 8.68 3.98 0.00 1.91 2.09 0.00 1.77 0.00 0.00 1.86 0.00 0.00 3.03 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.54 1.57 7.81 24 E 8.32 4.24 0.00 2.17 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 0.00 2.46 2.39 0.00 25 E 9.05 4.12 0.00 2.17 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 2.36 2.68 0.00 26 C 8.00 4.39 0.00 3.09 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 27 Y 7.98 4.18 0.00 3.24 3.05 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 28 T 8.14 3.94 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 1.27 0.00 0.00 29 F 8.41 4.19 0.00 2.95 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 30 F 8.61 3.97 0.00 3.26 3.04 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 0.00 0.00 0.00 0.00 31 E 8.19 4.32 0.00 2.17 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 0.00 2.45 2.56 0.00 32 D 7.26 4.39 0.00 2.64 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.17 3.61 1.63 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 0.69 0.00 0.00 -0.17 0.00 0.00 34 C 7.62 5.00 0.00 3.12 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 35 T 8.53 4.28 4.25 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 1.21 0.00 0.00 36 I 8.29 3.71 1.89 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.99 0.95 0.00 0.00 37 N 8.12 4.37 0.00 2.74 2.88 0.00 0.00 7.14 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 38 E 8.42 3.98 0.00 2.18 2.01 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 2.34 2.33 0.00 39 L 8.14 3.93 0.00 1.87 1.86 0.75 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 40 L 8.31 4.04 0.00 1.73 1.73 0.95 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 41 S 8.23 4.11 0.00 4.01 4.04 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 0.00 0.00 0.00 0.00 42 L 8.00 4.04 0.00 1.79 1.64 0.84 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 43 S 8.23 4.13 0.00 3.89 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 44 Q 8.46 3.99 0.00 2.25 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.56 0.00 45 R 8.14 3.97 0.00 2.25 2.14 0.00 3.22 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 1.73 1.68 0.00 46 F 8.49 4.32 0.00 3.40 3.34 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 47 E 8.32 3.86 0.00 2.15 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 0.00 2.28 2.29 0.00 48 V 7.90 3.57 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.90 0.00 0.00 49 A 7.77 3.84 0.41 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 50 K 7.51 3.00 0.00 1.32 1.64 0.00 0.61 0.00 0.00 1.22 0.00 0.00 2.68 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.15 1.16 7.81 *52 L 7.88 4.24 0.00 1.80 1.67 0.81 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 53 T 7.72 3.94 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 1.39 0.00 0.00 54 D 7.71 4.41 0.00 2.63 2.67 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.72 3.94 0.00 1.91 1.91 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.36 1.53 7.81 56 R 7.86 4.22 0.00 1.76 1.84 0.00 3.34 0.00 0.00 3.23 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.50 0.00 57 T 8.16 4.26 4.29 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 1.23 0.00 0.00 58 Y 8.76 4.04 0.00 2.95 3.06 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 0.00 0.00 0.00 0.00 59 L 8.05 3.99 0.00 1.77 1.75 0.95 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 60 D 8.18 4.34 0.00 2.72 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 61 I 7.93 3.62 1.87 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.63 0.76 0.00 0.00 62 S 8.55 4.14 0.00 3.90 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 63 E 8.11 3.91 0.00 2.05 2.15 0.00 0.00 0.00 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 2.32 0.00 64 K 8.17 4.09 0.00 1.74 1.79 0.00 1.72 0.00 0.00 1.74 0.00 0.00 3.16 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.42 1.58 7.81 65 T 8.15 4.35 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 1.20 0.00 0.00 66 G 8.19 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 67 A 7.65 4.12 1.21 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 0.00 0.00 68 S 8.40 4.41 0.00 4.08 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 69 T 8.60 3.95 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 1.36 0.00 0.00 70 A 7.99 4.04 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 71 T 7.86 3.82 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 1.21 0.00 0.00 72 I 7.79 3.50 1.67 0.00 0.00 0.64 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 0.78 -0.16 0.00 0.00 73 S 8.48 4.26 0.00 3.89 4.03 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.05 3.94 0.00 2.04 2.02 0.00 3.16 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.81 0.00 75 V 7.88 3.62 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 0.79 0.00 0.00 0.94 0.00 0.00 76 N 8.45 4.28 0.00 3.01 3.04 0.00 0.00 6.90 7.38 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 77 R 8.32 4.08 0.00 2.02 2.21 0.00 3.22 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 78 S 8.15 4.21 0.00 4.27 4.11 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 79 L 8.34 4.10 0.00 1.75 1.88 0.88 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 80 N 8.25 4.41 0.00 3.12 2.55 0.00 0.00 6.99 7.05 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 81 Y 8.46 4.55 0.00 3.04 3.05 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 82 G 8.43 4.11 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 0.00 0.00 0.00 83 N 8.78 4.58 0.00 2.67 2.83 0.00 0.00 6.78 8.06 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 84 D 8.14 4.51 0.00 2.86 2.75 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 85 G 8.15 3.74 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 0.00 0.00 0.00 0.00 0.00 0.00 86 Y 7.83 3.86 0.00 2.89 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 87 E 7.51 4.39 0.00 2.28 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 2.36 2.37 0.00 *89 V 7.93 4.07 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 0.73 0.00 0.00 0.99 0.00 0.00 90 F 8.03 4.53 0.00 3.17 3.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 S 8.41 4.34 0.00 3.90 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 92 R 7.49 3.98 0.00 1.91 1.91 0.00 3.11 0.00 0.00 3.09 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.78 0.00 *94 K 8.14 4.30 0.00 2.13 1.92 0.00 1.80 0.00 0.00 1.82 0.00 0.00 2.90 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.42 1.49 7.81 95 E 8.09 3.98 0.00 2.26 1.99 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 2.34 2.41 0.00 96 K 8.31 3.86 0.00 1.72 1.91 0.00 1.86 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.45 1.47 7.81 97 E 7.59 4.02 0.00 2.17 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 0.00 2.37 2.40 0.00 98 T 8.12 4.17 4.25 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 1.30 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.