NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4547 8.1627 118.3251 55.3953 33.7117 173.0174 2 Q 5.4469 8.4734 119.3508 51.7682 31.5462 172.6348 3 I 4.6167 8.6490 119.4139 59.0601 42.4178 173.1022 4 F 5.3833 9.1616 120.2197 55.6333 42.8288 175.0833 5 V 4.7779 8.9013 121.9113 61.3602 33.9589 174.1611 6 K 5.2288 9.0242 128.8801 54.8968 34.3625 177.2423 7 T 4.6618 8.4854 114.6268 61.0033 69.7053 175.4588 8 L 4.2473 8.2509 120.6947 56.9473 41.8708 178.7704 9 T 4.0209 7.5033 115.5563 64.9301 68.5765 175.5275 10 G 4.0895 7.8343 107.5524 45.0051 0.0000 174.3569 11 K 4.0756 8.1527 119.4038 57.4141 33.2322 175.8763 12 T 5.1614 8.4329 119.0200 61.8897 71.8868 173.2402 13 I 4.6310 8.6268 125.9912 59.8559 40.2717 174.5624 14 T 5.0247 8.5458 121.8612 61.8097 70.8831 173.5945 15 L 4.8201 8.7167 127.7210 53.4744 45.8390 175.9087 16 E 4.9441 8.6557 120.2761 55.5418 30.6676 175.3803 17 V 4.6809 8.8954 117.7794 59.0393 36.3373 174.3678 18 E 4.7109 8.9548 121.1840 53.9094 32.2918 175.7621 19 P 4.1798 0.0000 0.0000 65.6707 31.5361 178.3296 20 S 4.3768 7.8719 109.8442 58.7815 63.7854 174.0504 21 D 4.3742 8.2155 124.0234 54.7097 40.9961 176.4767 22 T 4.6084 8.3081 114.4936 61.3780 71.1250 175.5759 23 I 3.7184 8.5364 123.0336 64.4283 37.0509 178.3557 24 E 3.9334 8.2557 120.2700 59.3336 29.4132 178.4413 25 N 4.2800 7.9844 116.3743 56.5589 38.5924 177.4162 26 V 3.5706 7.5309 119.2611 66.0846 31.6396 178.2686 27 K 4.4612 8.4554 119.1464 58.6967 31.7098 179.2729 28 A 4.0406 8.0403 121.4686 54.9191 18.2781 179.8578 29 K 4.0794 8.0976 117.1497 59.6477 32.0782 179.6248 30 I 3.7036 8.0067 120.3519 64.3968 36.9276 178.2562 31 Q 4.1144 8.1113 121.6879 58.7927 28.6684 177.8705 32 D 4.3435 8.1626 119.2477 57.0491 40.9280 178.2838 33 K 4.3963 7.7980 116.8828 56.9843 32.6254 177.0311 34 E 4.5136 8.2026 115.7583 54.6517 31.5576 177.1384 35 G 4.0775 8.3698 106.7485 45.7147 0.0000 173.5161 36 I 4.0876 7.1329 121.6726 59.3289 37.7251 173.8950 37 P 4.4103 0.0000 0.0000 61.9098 32.0987 175.3489 38 P 4.2425 0.0000 0.0000 65.8603 31.3538 178.2986 39 D 4.4856 8.0567 115.3968 55.7313 39.5980 176.8166 40 Q 4.3139 8.3545 118.3573 56.2838 29.5823 174.7005 41 Q 4.9183 8.2212 119.1054 54.3021 31.1211 174.5638 42 R 4.8494 9.1644 123.7766 54.5176 33.2212 173.9594 43 L 5.3413 8.5046 125.5307 53.2712 44.6828 175.4152 44 I 5.2229 8.7522 122.5624 59.6671 41.9446 174.2102 45 F 4.9780 8.6833 127.1055 57.0558 42.7367 174.2598 46 A 3.5504 9.5209 128.5182 52.9139 15.9688 177.6136 47 G 3.8942 8.6986 109.2691 47.1215 0.0000 174.9158 48 K 4.6072 7.8241 121.6311 52.5097 33.7452 180.9018 49 Q 4.6167 8.5009 122.2163 55.3220 29.4682 175.4903 50 L 4.0855 8.4468 127.0337 54.0720 42.9519 176.7855 51 E 4.3510 9.7489 123.3236 55.7880 30.7106 173.8402 52 D 4.4194 9.2553 125.0120 56.7580 41.1655 179.5208 53 G 3.7201 7.9931 106.2165 47.6765 0.0000 174.3692 54 R 3.9894 8.2612 121.9394 56.7890 30.4192 177.3106 *55 T 4.7230 8.5425 114.0536 59.7706 69.9742 175.6322 56 L 4.2193 8.6624 119.6691 59.0526 41.2969 179.7274 57 S 4.0680 8.4274 113.7088 61.8080 62.0406 176.1868 58 D 4.2606 7.5439 118.6537 56.6929 40.6732 177.3494 59 Y 4.6388 7.5762 115.6929 56.5149 38.4023 175.5466 60 N 4.4776 8.1226 116.1820 54.1607 36.9285 174.7321 61 I 3.7556 7.2640 120.7487 61.1010 38.0971 176.6399 *62 Q 4.7117 8.4264 126.6324 52.8437 31.2649 171.8223 *63 K 4.0548 8.3938 115.6955 58.0488 31.7550 172.9128 64 E 3.8873 9.4693 122.2781 55.9143 29.3708 174.5977 65 S 4.5883 7.7613 113.8290 60.0026 64.3761 173.2288 66 T 5.2783 8.7353 117.7143 62.0975 70.8774 173.8214 67 L 5.0150 9.6372 127.3172 53.6803 44.9613 174.9218 68 H 5.3700 9.4130 117.9181 54.0782 31.5240 173.0506 69 L 4.9671 8.9466 126.0602 53.6313 43.3055 175.7605 70 V 4.5781 8.8559 125.9139 60.7748 35.2360 174.5334 71 L 4.6261 8.6392 126.7090 54.8244 42.4265 176.1530 72 R 4.5897 8.5763 123.5773 54.6430 31.8341 175.4466 73 L 4.6298 8.3959 125.7983 52.6837 43.8864 176.3416 74 R 4.1815 8.4418 119.5206 56.6483 31.8116 174.7929 75 G 4.0618 8.3329 109.1174 45.2476 0.0000 172.9103 76 G 3.7756 9.2695 113.8931 45.6161 0.0000 173.0580 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 M 8.16 4.45 0.00 2.07 2.23 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.70 0.00 2 Q 8.47 5.45 0.00 2.07 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.68 0.00 0.00 0.00 0.00 0.00 1.67 1.79 0.00 3 I 8.65 4.62 1.83 0.00 0.00 0.76 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 0.58 0.81 0.00 0.00 4 F 9.16 5.38 0.00 3.00 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 5 V 8.90 4.78 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 1.00 0.00 0.00 0.93 0.00 0.00 6 K 9.02 5.23 0.00 1.66 1.73 0.00 1.71 0.00 0.00 1.70 0.00 0.00 2.82 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.38 1.37 7.81 7 T 8.49 4.66 4.26 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 1.23 0.00 0.00 8 L 8.25 4.25 0.00 1.66 1.76 0.91 0.83 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 9 T 7.50 4.02 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 1.25 0.00 0.00 10 G 7.83 4.09 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 0.00 0.00 0.00 11 K 8.15 4.08 0.00 1.74 1.77 0.00 1.62 0.00 0.00 1.82 0.00 0.00 2.95 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.54 1.50 7.81 12 T 8.43 5.16 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 1.29 0.00 0.00 13 I 8.63 4.63 1.90 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 1.38 0.73 0.93 0.00 0.00 14 T 8.55 5.02 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 1.13 0.00 0.00 15 L 8.72 4.82 0.00 1.51 1.44 0.91 0.66 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 16 E 8.66 4.94 0.00 1.74 1.74 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 2.17 1.90 0.00 17 V 8.90 4.68 2.14 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 0.75 0.00 0.00 0.85 0.00 0.00 18 E 8.95 4.71 0.00 1.88 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 2.19 2.22 0.00 19 P 0.00 4.18 0.00 2.15 2.09 0.00 3.56 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.06 0.00 20 S 7.87 4.38 0.00 3.96 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 21 D 8.22 4.37 0.00 2.85 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 22 T 8.31 4.61 4.42 0.00 0.00 0.00 0.00 0.00 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 23 I 8.54 3.72 2.08 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.18 0.97 0.00 0.00 24 E 8.26 3.93 0.00 2.17 1.95 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 2.32 2.51 0.00 25 N 7.98 4.28 0.00 3.03 2.86 0.00 0.00 6.68 7.69 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 26 V 7.53 3.57 2.21 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 1.08 0.00 0.00 0.90 0.00 0.00 27 K 8.46 4.46 0.00 2.01 1.84 0.00 1.98 0.00 0.00 1.91 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.62 1.47 7.81 28 A 8.04 4.04 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 29 K 8.10 4.08 0.00 2.00 1.85 0.00 1.65 0.00 0.00 1.62 0.00 0.00 2.91 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.44 1.62 7.81 30 I 8.01 3.70 2.13 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.69 0.95 0.00 0.00 31 Q 8.11 4.11 0.00 2.31 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.76 0.00 0.00 0.00 0.00 0.00 2.36 2.26 0.00 32 D 8.16 4.34 0.00 2.82 2.73 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 33 K 7.80 4.40 0.00 1.74 1.86 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.41 1.61 7.81 34 E 8.20 4.51 0.00 2.01 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.37 0.00 35 G 8.37 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 36 I 7.13 4.09 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 1.30 1.32 0.91 0.00 0.00 37 P 0.00 4.41 0.00 2.31 1.97 0.00 3.63 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.32 2.11 0.00 38 P 0.00 4.24 0.00 2.17 2.23 0.00 3.60 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.11 0.00 39 D 8.06 4.49 0.00 2.78 2.81 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 40 Q 8.35 4.31 0.00 2.25 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.98 6.85 0.00 0.00 0.00 0.00 0.00 2.33 2.32 0.00 41 Q 8.22 4.92 0.00 2.07 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.75 0.00 0.00 0.00 0.00 0.00 2.31 2.53 0.00 42 R 9.16 4.85 0.00 1.80 1.89 0.00 3.06 0.00 0.00 3.16 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.56 0.00 43 L 8.50 5.34 0.00 1.58 1.50 0.90 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.75 5.22 1.91 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.84 0.94 0.00 0.00 45 F 8.68 4.98 0.00 3.00 2.76 0.00 0.00 0.00 0.00 0.00 0.00 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 A 9.52 3.55 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 G 8.70 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 48 K 7.82 4.61 0.00 1.69 1.67 0.00 1.81 0.00 0.00 1.65 0.00 0.00 2.88 0.00 0.00 2.68 0.00 0.00 0.00 0.00 1.29 1.25 7.81 49 Q 8.50 4.62 0.00 1.94 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.68 6.79 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 50 L 8.45 4.09 0.00 1.39 1.28 0.72 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 51 E 9.75 4.35 0.00 1.60 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 2.22 2.16 0.00 52 D 9.26 4.42 0.00 2.75 2.81 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 53 G 7.99 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 54 R 8.26 3.99 0.00 2.17 1.57 0.00 3.31 0.00 0.00 3.14 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.55 0.00 *55 T 8.54 4.72 4.24 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 1.21 0.00 0.00 56 L 8.66 4.22 0.00 1.81 1.68 0.91 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.43 4.07 0.00 3.83 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 58 D 7.54 4.26 0.00 2.49 2.37 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 59 Y 7.58 4.64 0.00 3.07 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 60 N 8.12 4.48 0.00 2.87 2.93 0.00 0.00 6.87 8.28 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 61 I 7.26 3.76 1.62 0.00 0.00 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 0.24 0.48 0.00 0.00 *62 Q 8.43 4.71 0.00 1.96 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.91 0.00 0.00 0.00 0.00 0.00 2.18 2.13 0.00 *63 K 8.39 4.05 0.00 1.76 1.65 0.00 1.89 0.00 0.00 1.63 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.02 7.81 64 E 9.47 3.89 0.00 2.11 2.23 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 2.36 2.73 0.00 65 S 7.76 4.59 0.00 3.80 3.79 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 0.00 0.00 0.00 66 T 8.74 5.28 4.35 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 0.00 0.00 0.00 1.23 0.00 0.00 67 L 9.64 5.01 0.00 1.49 1.59 0.83 0.64 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 68 H 9.41 5.37 0.00 3.20 3.20 0.00 5.79 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.95 4.97 0.00 1.60 1.59 0.93 0.88 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 70 V 8.86 4.58 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 0.88 0.00 0.00 0.93 0.00 0.00 71 L 8.64 4.63 0.00 1.57 1.59 0.92 0.84 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 72 R 8.58 4.59 0.00 1.80 1.79 0.00 3.25 0.00 0.00 3.23 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.57 0.00 73 L 8.40 4.63 0.00 1.67 1.58 0.92 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 74 R 8.44 4.18 0.00 1.80 1.87 0.00 3.31 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.58 0.00 75 G 8.33 4.06 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 0.00 76 G 9.27 3.78 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.