NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 K 4.1156 8.1727 122.1468 54.5122 33.4506 173.4153 *5 Q 4.7133 8.0980 116.3586 57.9425 30.1086 174.6047 6 I 4.3815 7.9692 121.4507 60.6761 38.4608 175.3471 7 Y 4.5267 8.4062 123.1695 56.3660 41.1023 174.0922 8 Y 4.8124 9.0008 121.8062 56.5877 40.0084 176.1072 9 S 4.6353 8.0595 117.9344 57.4543 65.5486 173.3788 10 D 4.7334 8.5357 119.1195 54.0230 41.6215 176.0311 11 K 5.5482 8.6146 120.0232 55.5657 33.7335 176.1513 12 Y 5.0995 8.4762 120.6240 55.4788 41.0720 173.7420 13 D 5.3301 9.1181 122.6507 51.6044 42.4562 174.9563 14 D 5.2699 8.2318 118.7661 51.9961 41.4340 176.1435 15 E 4.0868 8.9154 115.6831 59.5590 29.5502 177.5036 16 E 4.4682 7.9417 112.7355 56.6218 34.0087 174.5782 17 F 4.9158 8.4675 120.0315 55.7621 43.2485 173.3350 18 E 4.3847 8.8086 125.6662 55.4856 29.8413 175.3109 19 Y 5.1225 8.6753 125.9014 57.4424 40.4377 174.7518 20 R 4.8626 8.3943 118.8454 56.2661 34.5682 172.8858 21 H 5.5198 8.2936 118.9625 53.9881 32.4242 172.2787 22 V 4.4273 8.8974 120.5600 61.6203 34.3631 174.3145 23 M 4.8283 8.8696 126.5945 53.9405 33.7894 174.5215 24 L 4.8025 8.5972 127.3729 52.7410 43.3289 175.5173 25 P 4.3891 0.0000 0.0000 62.2149 31.8374 177.2342 26 K 3.7503 8.8715 122.2857 59.5404 32.3538 178.0663 27 D 4.3625 8.3430 117.5354 56.8709 41.0906 176.7002 28 I 4.2747 7.7488 108.7943 60.4951 38.4126 176.3504 29 A 4.1236 7.5631 124.4377 55.1804 18.3688 178.3977 30 K 4.5566 7.7979 116.2854 56.9778 32.1531 177.0969 31 L 4.6582 8.0568 115.6757 53.4994 44.1721 177.1290 32 V 3.8029 7.8103 118.9789 61.1980 31.2451 173.6796 33 P 4.2870 0.0000 0.0000 63.2036 31.2761 176.3637 34 K 4.2900 8.5513 119.4052 57.3516 33.3206 176.9641 35 T 4.4142 7.6134 108.8794 62.3947 69.9916 174.1156 36 H 4.8501 7.4545 115.6671 53.8585 31.1274 173.3353 37 L 3.9549 8.2723 121.2914 55.1226 42.1428 176.8242 38 M 4.7010 8.1924 120.7272 54.7067 33.3576 176.5637 39 S 4.5998 8.9412 116.8826 57.2145 64.4459 174.6676 40 E 2.9222 8.8013 121.9729 59.8129 28.7960 179.6293 41 S 3.9995 7.1345 113.4392 61.1275 62.9760 176.3145 42 E 4.1028 8.3454 122.1558 59.2194 29.3108 179.4200 43 W 4.4351 7.9558 116.1548 59.6458 28.0846 178.3037 44 R 4.2377 7.4296 118.0142 59.1916 29.3182 178.1591 45 N 4.4890 7.7844 115.1498 55.6344 38.9179 176.3604 46 L 4.3349 8.1489 120.0408 57.5602 42.1189 176.6942 47 G 3.5561 7.3335 112.1781 45.4643 0.0000 173.8035 48 V 3.7469 7.4940 120.3723 63.0399 30.0089 174.0569 49 Q 4.5773 8.6316 125.3499 54.8197 29.6137 175.7860 50 Q 4.4875 8.3139 120.6042 54.5992 33.7393 175.8553 51 S 4.9394 8.4855 121.9367 58.8243 61.9693 174.3576 52 Q 4.7205 8.6593 119.7489 54.8768 31.8054 174.9585 53 G 3.9277 9.0357 109.9246 44.9971 0.0000 173.2358 54 W 5.0617 8.0253 119.7247 56.3224 29.2924 175.7134 55 V 5.1304 8.9490 123.6703 59.8010 34.2808 174.5800 56 H 4.4877 9.7484 123.6434 57.0010 29.7186 174.1224 57 Y 4.7857 8.4222 123.5285 57.2701 39.2120 175.6909 58 M 4.4770 7.0852 118.6539 54.1186 35.2692 173.8405 59 I 3.8235 8.0573 126.7885 61.2152 37.9991 175.2000 60 H 4.7676 8.3755 123.6227 54.3080 30.8073 172.8342 61 E 4.0679 8.7333 127.5131 58.5827 29.3568 176.8012 62 P 4.0810 0.0000 0.0000 64.6844 31.5226 176.6683 63 E 4.2976 7.2980 127.8143 52.8643 28.9100 174.9560 64 P 4.3194 0.0000 0.0000 64.6614 31.8845 177.2033 65 H 4.6092 7.9578 114.2109 55.6780 28.9142 173.8941 66 I 4.7669 7.4035 121.7646 59.9141 38.9855 175.1495 67 L 4.1697 8.4214 128.5070 52.8553 42.7971 176.0118 68 L 4.4542 7.8187 125.1472 54.3224 42.7307 176.3361 69 F 5.3231 9.6464 122.5677 55.9706 43.0793 174.1812 70 R 5.0519 9.4017 120.3666 54.8336 34.4912 173.4201 71 R 5.0699 7.6131 121.7128 55.1045 32.5216 171.7511 72 P 4.9205 0.0000 0.0000 61.3382 32.5269 176.1920 73 L 3.5959 8.8886 121.2422 56.3980 41.9773 177.1245 74 P 3.9909 0.0000 0.0000 64.5918 27.0823 174.8065 75 K 3.7949 7.9552 123.7047 56.7242 31.1817 174.5658 76 K 4.1193 8.0048 121.6873 56.3105 31.9518 177.1214 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 K 8.17 4.12 0.00 1.70 1.81 0.00 1.79 0.00 0.00 1.81 0.00 0.00 2.83 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.01 7.81 *5 Q 8.10 4.71 0.00 2.14 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.84 0.00 0.00 0.00 0.00 0.00 2.07 2.18 0.00 6 I 7.97 4.38 1.72 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.60 0.28 0.00 0.00 7 Y 8.41 4.53 0.00 2.98 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 8 Y 9.00 4.81 0.00 2.65 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 9 S 8.06 4.64 0.00 3.82 3.68 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 10 D 8.54 4.73 0.00 2.74 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 11 K 8.61 5.55 0.00 1.79 2.12 0.00 2.17 0.00 0.00 2.52 0.00 0.00 3.06 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.54 1.56 7.81 12 Y 8.48 5.10 0.00 3.07 3.14 0.00 0.00 0.00 0.00 0.00 0.00 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 D 9.12 5.33 0.00 2.63 2.58 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 0.00 0.00 0.00 0.00 14 D 8.23 5.27 0.00 2.96 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 15 E 8.92 4.09 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 2.30 2.35 0.00 16 E 7.94 4.47 0.00 1.52 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 1.97 1.47 0.00 17 F 8.47 4.92 0.00 2.34 1.69 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 0.00 0.00 0.00 0.00 18 E 8.81 4.38 0.00 1.73 1.47 0.00 0.00 0.00 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 2.27 0.00 19 Y 8.68 5.12 0.00 2.39 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 20 R 8.39 4.86 0.00 1.75 1.38 0.00 2.87 0.00 0.00 3.19 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.23 0.00 21 H 8.29 5.52 0.00 3.20 3.38 0.00 5.29 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 V 8.90 4.43 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 0.47 0.00 0.00 0.56 0.00 0.00 23 M 8.87 4.83 0.00 2.20 1.92 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.48 0.00 24 L 8.60 4.80 0.00 1.68 1.57 0.86 1.34 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 25 P 0.00 4.39 0.00 2.23 2.20 0.00 3.71 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.96 0.00 26 K 8.87 3.75 0.00 1.88 1.90 0.00 1.62 0.00 0.00 1.77 0.00 0.00 2.90 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.53 1.53 7.81 27 D 8.34 4.36 0.00 2.67 2.69 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 0.00 0.00 0.00 0.00 28 I 7.75 4.27 1.89 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 0.80 0.92 0.00 0.00 29 A 7.56 4.12 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 30 K 7.80 4.56 0.00 1.71 1.81 0.00 1.60 0.00 0.00 1.70 0.00 0.00 3.05 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.52 7.81 31 L 8.06 4.66 0.00 1.75 1.64 0.94 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 32 V 7.81 3.80 2.17 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 0.82 0.00 0.00 0.95 0.00 0.00 33 P 0.00 4.29 0.00 1.93 2.02 0.00 3.81 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.85 0.00 34 K 8.55 4.29 0.00 1.85 1.93 0.00 1.56 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.33 1.34 7.81 35 T 7.61 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 1.22 0.00 0.00 36 H 7.45 4.85 0.00 3.20 3.27 0.00 5.73 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 L 8.27 3.95 0.00 1.64 1.52 0.91 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 38 M 8.19 4.70 0.00 2.25 2.36 0.00 0.00 0.00 0.00 0.00 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.61 0.00 39 S 8.94 4.60 0.00 3.96 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 40 E 8.80 2.92 0.00 1.98 1.83 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 1.90 2.04 0.00 41 S 7.13 4.00 0.00 3.65 3.80 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.35 4.10 0.00 2.27 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 0.00 2.34 2.31 0.00 43 W 7.96 4.44 0.00 3.61 3.50 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 44 R 7.43 4.24 0.00 1.77 2.02 0.00 2.83 0.00 0.00 2.98 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.82 0.00 45 N 7.78 4.49 0.00 2.76 3.07 0.00 0.00 7.30 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 46 L 8.15 4.33 0.00 1.94 1.80 1.02 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 47 G 7.33 3.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.49 3.75 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 0.28 0.00 0.00 0.92 0.00 0.00 49 Q 8.63 4.58 0.00 2.12 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.90 6.40 0.00 0.00 0.00 0.00 0.00 2.42 2.61 0.00 50 Q 8.31 4.49 0.00 1.89 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 7.00 0.00 0.00 0.00 0.00 0.00 1.87 1.94 0.00 51 S 8.49 4.94 0.00 4.09 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 Q 8.66 4.72 0.00 2.05 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.62 0.00 0.00 0.00 0.00 0.00 2.29 2.41 0.00 53 G 9.04 3.93 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 0.00 0.00 0.00 0.00 0.00 0.00 54 W 8.03 5.06 0.00 3.32 2.91 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 55 V 8.95 5.13 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 1.19 0.00 0.00 56 H 9.75 4.49 0.00 3.43 3.56 0.00 5.70 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 Y 8.42 4.79 0.00 2.99 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 58 M 7.09 4.48 0.00 1.02 1.26 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.31 2.31 0.00 59 I 8.06 3.82 1.81 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 1.20 0.55 0.88 0.00 0.00 60 H 8.38 4.77 0.00 2.90 3.23 0.00 5.74 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 E 8.73 4.07 0.00 1.94 1.94 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 2.27 2.20 0.00 62 P 0.00 4.08 0.00 2.02 2.02 0.00 3.48 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.81 0.00 63 E 7.30 4.30 0.00 1.97 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 2.19 0.00 64 P 0.00 4.32 0.00 2.14 2.12 0.00 3.59 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.88 0.00 65 H 7.96 4.61 0.00 3.50 3.54 0.00 5.42 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 I 7.40 4.77 1.90 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 1.21 0.79 0.78 0.00 0.00 67 L 8.42 4.17 0.00 1.53 0.78 1.02 0.34 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 68 L 7.82 4.45 0.00 1.09 1.38 0.60 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 69 F 9.65 5.32 0.00 2.88 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 70 R 9.40 5.05 0.00 1.51 1.54 0.00 2.21 0.00 0.00 2.25 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 0.76 0.00 71 R 7.61 5.07 0.00 1.24 0.73 0.00 2.91 0.00 0.00 2.25 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 1.02 0.00 72 P 0.00 4.92 0.00 1.86 1.73 0.00 3.75 0.00 0.00 2.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.16 0.00 73 L 8.89 3.60 0.00 1.54 1.51 0.86 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 74 P 0.00 3.99 0.00 2.01 2.03 0.00 3.71 0.00 0.00 3.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 2.03 0.00 75 K 7.96 3.79 0.00 1.70 1.74 0.00 1.61 0.00 0.00 1.66 0.00 0.00 3.12 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.31 1.46 7.81 76 K 8.00 4.12 0.00 1.76 1.63 0.00 1.72 0.00 0.00 1.65 0.00 0.00 2.97 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.41 1.51 7.81 * Residues marked with a * may have inaccurate shift predictions.