NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 R 4.1756 8.2549 117.2631 54.7593 31.0740 174.8816 2 P 4.0166 0.0000 0.0000 60.5398 31.9892 176.1257 3 D 4.3358 8.5176 122.1490 56.7468 39.9804 178.6941 4 F 4.3783 7.8781 115.2156 59.6068 37.6001 177.8530 5 C 4.6191 7.3033 115.8897 59.1503 40.0150 174.7663 6 L 4.3364 7.6913 118.4121 54.0823 42.0149 176.4949 7 E 4.4334 7.3896 119.3032 54.4509 30.5379 174.7946 8 P 4.4050 0.0000 0.0000 61.5663 32.0808 174.4573 9 P 3.4955 0.0000 0.0000 62.9462 31.2050 175.1600 10 Y 4.6019 7.8337 122.3079 56.0121 39.7330 175.2602 11 T 4.1499 8.2499 125.6386 64.9419 68.8241 176.1509 12 G 3.7263 6.7360 105.2108 44.0100 0.0000 171.3069 13 P 4.3143 0.0000 0.0000 65.0393 32.0927 177.9074 14 C 4.4751 7.8938 116.2018 57.0172 40.6541 173.5315 15 K 4.3657 8.2558 119.4254 56.2480 32.2401 176.5096 16 A 4.2817 7.8779 122.0547 51.4648 20.6702 177.5766 17 R 4.5336 8.3651 119.5360 54.4498 30.6826 173.0766 18 I 4.3902 8.5296 125.0586 58.9454 39.5315 174.6898 19 I 4.3032 8.3040 128.8552 61.1497 37.7085 175.5514 20 R 4.7843 8.3256 125.0385 54.6550 34.9637 173.5992 21 Y 5.6138 9.4859 117.8348 56.6977 40.8337 175.3371 22 F 5.7431 9.5510 116.8386 55.5283 41.9033 172.7214 23 Y 4.4100 10.0376 122.6551 57.1401 40.0640 173.7786 24 N 4.4949 8.0949 126.6241 51.8201 39.0338 175.0734 25 A 3.7727 8.6815 132.5809 55.6779 18.9122 179.5211 26 K 4.0775 8.1598 115.7089 57.6525 31.8916 180.2224 27 A 4.0588 8.0061 121.6546 52.7468 18.5189 178.1756 28 G 3.8656 9.1052 103.7246 45.2940 0.0000 172.8170 29 L 4.5421 6.7590 117.6445 54.5886 43.8084 174.2813 30 C 4.9429 8.6275 117.1575 56.6447 40.2097 173.0997 31 Q 4.8683 8.6091 121.2937 54.3380 33.2822 174.2238 32 T 4.9824 8.4487 110.3410 61.2887 70.7110 173.7466 33 F 4.9878 8.8617 116.9224 55.9209 42.1273 173.1002 34 V 4.2281 8.4139 119.7312 62.0106 32.2258 174.1705 35 Y 4.7321 8.7175 130.5672 56.1394 40.1350 176.5967 36 G 3.9545 8.2938 113.6896 46.4661 0.0000 174.9638 37 G 3.8013 6.2198 106.8604 45.3912 0.0000 172.2968 38 C 4.9576 6.8836 111.4500 54.5512 44.6657 173.0630 39 R 3.7959 8.8079 115.8801 56.9747 27.1616 176.9834 40 A 4.2288 8.2928 118.9272 52.5284 19.0753 178.3759 41 K 4.3489 8.3350 121.1014 54.9630 33.8333 177.3136 42 R 3.5564 8.0732 118.0052 58.8601 30.3812 177.5997 43 N 4.8202 7.8405 118.0836 51.2727 37.4092 174.0650 44 N 5.0805 6.5416 116.3263 52.8520 41.6960 173.1575 45 F 5.0378 9.5447 124.7621 55.7339 42.5990 176.1606 46 K 4.5236 8.8731 121.4282 57.5068 32.7912 177.5970 47 S 4.5730 7.7016 113.1890 55.8025 66.9091 174.7916 48 A 3.3071 7.5133 125.1265 54.8283 18.0799 179.7640 49 E 3.7127 7.7913 117.3901 59.5792 29.8016 178.5040 50 D 4.2249 7.7804 117.5186 57.1954 41.2495 177.3959 51 C 2.4500 7.6293 118.7728 59.4101 44.5580 175.5808 52 M 3.9633 8.0419 120.5771 58.0519 31.2276 178.7845 53 R 3.7733 7.7089 118.4026 59.6001 30.3258 178.4039 54 T 4.1432 7.4476 114.2893 65.8994 68.0626 175.5504 55 C 4.5642 8.2137 116.1032 56.3490 40.8895 175.9872 56 G 3.1931 7.7870 110.4051 46.3664 0.0000 175.1594 57 G 3.5093 6.8052 108.4938 44.3731 0.0000 173.5306 *58 A 4.0908 8.4056 120.9997 52.4501 18.8908 176.7727 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 R 8.25 4.18 0.00 1.68 1.84 0.00 2.95 0.00 0.00 2.98 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.46 0.00 2 P 0.00 4.02 0.00 1.04 1.55 0.00 3.28 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.99 0.00 3 D 8.52 4.34 0.00 2.95 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 4 F 7.88 4.38 0.00 3.30 3.38 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 5 C 7.30 4.62 0.00 2.93 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 6 L 7.69 4.34 0.00 1.76 1.75 0.92 0.97 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 7 E 7.39 4.43 0.00 2.13 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 2.38 2.42 0.00 8 P 0.00 4.41 0.00 2.10 2.03 0.00 3.79 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.95 0.00 9 P 0.00 3.50 0.00 0.75 0.49 0.00 3.36 0.00 0.00 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.66 0.00 10 Y 7.83 4.60 0.00 2.81 2.93 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 11 T 8.25 4.15 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 1.18 0.00 0.00 12 G 6.74 3.73 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 0.00 0.00 0.00 13 P 0.00 4.31 0.00 2.18 2.20 0.00 3.79 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 2.02 0.00 14 C 7.89 4.48 0.00 2.83 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 15 K 8.26 4.37 0.00 1.66 1.73 0.00 1.70 0.00 0.00 1.67 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.28 1.33 7.81 16 A 7.88 4.28 1.15 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 0.00 0.00 0.00 0.00 0.00 17 R 8.37 4.53 0.00 1.74 1.78 0.00 3.17 0.00 0.00 3.19 7.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.56 0.00 18 I 8.53 4.39 2.01 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 1.18 0.71 0.98 0.00 0.00 19 I 8.30 4.30 1.80 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.68 0.72 0.00 0.00 20 R 8.33 4.78 0.00 0.96 1.93 0.00 3.42 0.00 0.00 3.20 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.53 0.00 21 Y 9.49 5.61 0.00 3.19 3.03 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 22 F 9.55 5.74 0.00 3.21 2.99 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 23 Y 10.04 4.41 0.00 3.09 3.02 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 24 N 8.09 4.49 0.00 2.28 2.46 0.00 0.00 6.64 8.88 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 25 A 8.68 3.77 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 26 K 8.16 4.08 0.00 1.79 1.74 0.00 1.81 0.00 0.00 1.71 0.00 0.00 2.93 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.36 1.01 7.81 27 A 8.01 4.06 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 28 G 9.11 3.87 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 0.00 0.00 0.00 29 L 6.76 4.54 0.00 1.69 1.72 0.82 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 30 C 8.63 4.94 0.00 2.88 3.15 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 0.00 0.00 0.00 31 Q 8.61 4.87 0.00 1.57 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.17 6.82 0.00 0.00 0.00 0.00 0.00 2.21 2.06 0.00 32 T 8.45 4.98 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 0.61 0.00 0.00 33 F 8.86 4.99 0.00 2.96 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 34 V 8.41 4.23 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 0.70 0.00 0.00 0.90 0.00 0.00 35 Y 8.72 4.73 0.00 2.48 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 36 G 8.29 3.95 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 0.00 0.00 0.00 37 G 6.22 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 0.00 0.00 0.00 38 C 6.88 4.96 0.00 3.06 2.97 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 0.00 0.00 0.00 39 R 8.81 3.80 0.00 2.17 2.20 0.00 3.26 0.00 0.00 3.31 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.67 0.00 40 A 8.29 4.23 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.34 4.35 0.00 1.74 1.68 0.00 1.45 0.00 0.00 1.49 0.00 0.00 2.13 0.00 0.00 2.55 0.00 0.00 0.00 0.00 1.11 0.93 7.81 42 R 8.07 3.56 0.00 1.05 0.66 0.00 2.36 0.00 0.00 2.85 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 1.27 0.00 43 N 7.84 4.82 0.00 3.18 2.87 0.00 0.00 6.70 7.79 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 44 N 6.54 5.08 0.00 2.67 2.55 0.00 0.00 7.08 7.02 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 45 F 9.54 5.04 0.00 3.28 2.97 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 0.00 0.00 0.00 46 K 8.87 4.52 0.00 1.84 1.94 0.00 1.80 0.00 0.00 1.81 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.49 1.48 7.81 47 S 7.70 4.57 0.00 3.90 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 48 A 7.51 3.31 0.81 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 0.00 0.00 49 E 7.79 3.71 0.00 2.04 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 2.38 1.94 0.00 50 D 7.78 4.22 0.00 2.81 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 51 C 7.63 2.45 0.00 2.89 2.99 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 52 M 8.04 3.96 0.00 1.97 1.98 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.61 0.00 53 R 7.71 3.77 0.00 1.91 2.00 0.00 3.39 0.00 0.00 3.21 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.77 0.00 54 T 7.45 4.14 4.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 55 C 8.21 4.56 0.00 2.74 2.33 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 56 G 7.79 3.19 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 0.00 57 G 6.81 3.51 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 *58 A 8.41 4.09 1.24 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.