NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 8 S 4.4520 8.1933 116.7937 58.8921 63.6636 173.9043 9 L 3.7955 7.8297 124.6889 56.6933 41.7438 176.1503 10 P 4.3638 0.0000 0.0000 64.9745 31.2565 178.3873 11 S 4.2863 7.9197 112.8532 61.0967 63.5781 176.3985 12 I 3.7938 7.2841 123.2341 63.9129 36.6942 178.7501 13 R 3.8943 8.4243 119.5048 59.0977 29.7985 178.3547 14 Q 3.9557 7.6620 118.4391 59.5341 28.9259 178.7921 15 L 4.0100 7.5537 118.1286 57.9358 41.7124 179.3520 16 Q 4.0329 8.1797 117.8656 59.3726 28.6111 178.9052 17 N 4.6009 8.3940 114.4197 54.6175 38.3929 175.8945 18 L 4.5916 7.6088 121.6271 55.3804 43.4503 177.7852 19 I 3.7831 8.3253 112.5749 63.3926 37.8409 177.6785 20 K 4.1676 7.9807 120.8097 58.2343 32.2691 177.2348 21 Q 4.4048 7.7748 115.4249 54.8795 29.4341 176.9851 22 A 3.7487 7.6977 119.1718 52.0462 17.8415 178.5632 23 A 3.9756 7.6264 118.6622 52.0517 18.6322 175.9622 24 P 4.8748 0.0000 0.0000 63.1080 33.2750 175.6258 25 V 4.6970 8.4865 118.3330 60.8919 35.2979 171.6859 26 E 4.9470 8.8712 125.4568 54.9006 31.5168 174.3781 27 I 4.6395 8.3035 127.9907 59.5287 39.6514 174.8524 28 K 4.4642 8.9178 130.6402 54.9042 32.8676 175.9755 29 L 4.6944 8.3191 128.2212 54.4492 42.9813 178.4735 30 V 3.9587 8.6486 113.7209 63.0510 31.0103 177.3669 31 T 4.0780 7.8707 117.8445 64.0882 69.0226 175.8419 32 G 3.9271 8.3483 108.8909 45.1080 0.0000 173.7904 33 D 4.6616 7.8037 120.6492 52.7946 40.7873 174.2325 34 A 4.2559 8.3219 124.2844 51.6399 19.3966 176.6914 35 I 4.2365 8.4938 124.5737 60.7517 38.9296 175.6003 36 T 4.6657 8.5568 125.2613 62.7670 69.3731 174.3344 37 G 4.1507 8.8540 114.7139 45.3690 0.0000 170.1828 38 R 5.0602 8.0430 118.9231 54.3944 33.4060 175.5087 39 V 4.3370 8.4713 126.1328 62.9452 31.9321 175.2480 40 L 4.4213 8.8760 128.9277 56.3109 42.5236 176.4496 41 W 4.9022 7.8225 113.2946 56.4109 31.2988 172.2478 42 Q 4.5726 8.3016 117.3019 55.2418 30.8291 172.3331 43 D 4.2025 7.5448 113.8751 53.2368 43.4210 174.8829 44 P 4.1733 0.0000 0.0000 65.8935 31.2322 177.3691 45 T 4.2958 7.9706 107.3754 62.2681 71.0242 174.1986 46 C 4.8065 7.4005 114.8039 57.4781 32.7080 173.1967 47 V 4.7818 8.3302 119.1427 61.2910 34.6908 173.6021 48 C 5.3449 9.6850 126.3566 57.7166 34.4786 172.6263 49 I 5.0040 8.2583 125.4311 59.4860 40.6281 174.4919 50 A 4.8392 8.7259 127.4062 50.5628 20.0502 175.2307 51 D 4.3510 8.7308 118.0265 55.6060 41.8109 177.0992 *55 R 4.1531 7.7574 117.7421 55.5346 31.6540 175.0389 56 Q 4.7373 8.6499 121.8837 55.9207 30.3941 176.2845 57 T 4.7450 8.6417 116.2571 60.7341 69.0089 171.6328 58 T 4.5201 8.4659 116.2256 61.5755 69.7920 173.8972 59 I 4.7677 9.3809 126.9419 59.4486 40.1581 174.3840 60 W 4.7528 8.7169 124.5089 55.0689 30.5303 177.2555 61 K 4.2091 9.6816 125.2623 58.0698 31.1185 177.7601 62 Q 4.2605 9.5973 118.4706 57.4349 29.6257 176.1439 63 A 4.5182 8.0651 119.7291 52.1342 19.8225 176.2578 64 I 4.3962 7.7220 118.9417 61.7085 37.5733 175.2635 65 A 4.5515 8.6966 129.8431 53.4530 19.8336 176.5835 66 Y 4.8421 7.0744 110.4596 56.2825 40.8931 172.6797 67 L 5.4628 8.8125 122.0324 53.7120 45.7785 175.5041 68 Q 4.6727 9.0820 122.6885 53.4074 33.4868 172.6574 69 P 4.6102 0.0000 0.0000 62.2211 32.0364 176.7066 70 K 4.1461 8.0552 123.3389 56.8030 31.8901 176.7961 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 8 S 8.19 4.45 0.00 3.89 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 9 L 7.83 3.80 0.00 1.81 1.69 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 10 P 0.00 4.36 0.00 2.15 2.10 0.00 3.58 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 2.11 2.14 0.00 11 S 7.92 4.29 0.00 4.04 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 12 I 7.28 3.79 2.01 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 1.50 0.40 0.90 0.00 0.00 13 R 8.42 3.89 0.00 1.91 1.97 0.00 3.15 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.76 0.00 14 Q 7.66 3.96 0.00 2.15 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.78 0.00 0.00 0.00 0.00 0.00 2.38 2.44 0.00 15 L 7.55 4.01 0.00 1.78 1.73 0.97 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 16 Q 8.18 4.03 0.00 2.28 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.86 0.00 0.00 0.00 0.00 0.00 2.36 2.63 0.00 17 N 8.39 4.60 0.00 2.78 2.87 0.00 0.00 6.91 7.43 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 18 L 7.61 4.59 0.00 1.76 1.93 0.96 0.90 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 19 I 8.33 3.78 1.91 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 1.68 0.74 1.04 0.00 0.00 20 K 7.98 4.17 0.00 1.79 2.02 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.45 1.52 7.81 21 Q 7.77 4.40 0.00 2.09 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.05 5.71 0.00 0.00 0.00 0.00 0.00 2.42 2.29 0.00 22 A 7.70 3.75 1.31 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 0.00 0.00 0.00 23 A 7.63 3.98 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 24 P 0.00 4.87 0.00 2.22 2.19 0.00 3.48 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 2.08 2.08 0.00 25 V 8.49 4.70 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 0.59 0.00 0.00 1.03 0.00 0.00 26 E 8.87 4.95 0.00 2.15 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 2.29 2.31 0.00 27 I 8.30 4.64 1.88 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.70 0.91 0.00 0.00 28 K 8.92 4.46 0.00 1.05 0.74 0.00 1.37 0.00 0.00 1.50 0.00 0.00 2.87 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.91 1.19 7.81 29 L 8.32 4.69 0.00 1.82 1.54 0.96 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 30 V 8.65 3.96 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 0.65 0.00 0.00 0.93 0.00 0.00 31 T 7.87 4.08 4.38 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 1.24 0.00 0.00 32 G 8.35 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 33 D 7.80 4.66 0.00 2.59 2.63 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 0.00 0.00 0.00 0.00 34 A 8.32 4.26 1.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.49 4.24 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.97 0.93 0.00 0.00 36 T 8.56 4.67 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 1.22 0.00 0.00 37 G 8.85 4.15 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 0.00 38 R 8.04 5.06 0.00 1.77 1.72 0.00 3.09 0.00 0.00 3.09 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.48 0.00 39 V 8.47 4.34 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 0.89 0.00 0.00 0.96 0.00 0.00 40 L 8.88 4.42 0.00 1.60 1.46 0.68 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 41 W 7.82 4.90 0.00 3.27 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 42 Q 8.30 4.57 0.00 2.02 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.98 0.00 0.00 0.00 0.00 0.00 2.23 2.39 0.00 43 D 7.54 4.20 0.00 2.65 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 0.00 0.00 0.00 0.00 44 P 0.00 4.17 0.00 1.95 2.08 0.00 3.49 0.00 0.00 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 2.00 0.00 45 T 7.97 4.30 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 1.10 0.00 0.00 46 C 7.40 4.81 0.00 2.43 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 47 V 8.33 4.78 2.10 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 1.05 0.00 0.00 0.91 0.00 0.00 48 C 9.68 5.34 0.00 3.74 2.94 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 49 I 8.26 5.00 2.05 0.00 0.00 0.90 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 0.98 0.93 0.00 0.00 50 A 8.73 4.84 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 51 D 8.73 4.35 0.00 2.66 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 *55 R 7.76 4.15 0.00 1.82 1.95 0.00 3.12 0.00 0.00 3.34 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 56 Q 8.65 4.74 0.00 1.95 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 7.11 0.00 0.00 0.00 0.00 0.00 2.30 2.32 0.00 57 T 8.64 4.75 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 1.34 0.00 0.00 58 T 8.47 4.52 4.36 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 0.00 0.00 0.00 1.40 0.00 0.00 59 I 9.38 4.77 1.92 0.00 0.00 0.90 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 1.22 0.99 0.00 0.00 60 W 8.72 4.75 0.00 3.32 3.20 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.68 4.21 0.00 1.47 1.83 0.00 1.87 0.00 0.00 1.81 0.00 0.00 2.94 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.41 1.26 7.81 62 Q 9.60 4.26 0.00 2.22 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.37 0.00 0.00 0.00 0.00 0.00 2.51 2.61 0.00 63 A 8.07 4.52 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 64 I 7.72 4.40 2.08 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 1.29 0.66 0.93 0.00 0.00 65 A 8.70 4.55 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 66 Y 7.07 4.84 0.00 2.96 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 67 L 8.81 5.46 0.00 1.70 1.61 0.96 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 68 Q 9.08 4.67 0.00 2.02 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.76 0.00 0.00 0.00 0.00 0.00 2.30 2.52 0.00 69 P 0.00 4.61 0.00 1.94 2.01 0.00 3.69 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.13 0.00 70 K 8.06 4.15 0.00 1.60 1.74 0.00 1.75 0.00 0.00 1.76 0.00 0.00 3.13 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.50 1.49 7.81 * Residues marked with a * may have inaccurate shift predictions.