NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 A 4.3112 8.2644 123.5836 52.0046 20.2315 175.6475 4 V 4.2319 7.7940 119.4895 60.0345 34.0926 174.8029 5 A 3.9724 9.0153 129.2189 55.2576 19.1496 178.2870 6 G 4.1279 7.9545 101.9280 45.5819 0.0000 172.9259 7 C 5.2498 7.7800 116.1210 57.4631 31.5110 174.5338 8 T 4.0440 8.7483 119.6877 63.8715 68.4951 174.5712 9 A 4.4234 8.3822 125.7638 52.3638 20.2031 177.1595 10 T 4.1822 7.7897 110.7732 61.1935 66.3012 174.1612 11 T 4.5364 8.1357 120.2288 60.1812 68.1786 174.7211 12 D 5.0612 8.2103 134.3390 53.6061 41.9344 174.9449 13 P 4.4591 0.0000 0.0000 63.4415 32.6289 176.4742 14 G 3.8090 7.0129 104.3363 45.1486 0.0000 171.3928 15 W 4.8162 8.6363 126.6824 58.7523 32.8659 176.5562 16 E 4.4193 8.2532 114.7119 57.4221 30.8873 176.5439 17 V 4.5052 7.1950 116.1992 61.3793 34.7146 173.2643 18 D 5.5578 9.1725 125.8556 51.9149 40.6841 176.9751 19 A 3.8806 8.1310 121.2000 55.2648 18.2242 178.6517 20 F 4.4743 7.7508 112.4316 58.5605 39.0556 176.5242 21 G 4.0648 8.5136 109.5082 45.1162 0.0000 174.0413 22 G 4.3282 8.0051 109.3615 44.8833 0.0000 174.3104 23 V 4.4183 8.2397 112.7322 60.7653 33.6932 177.4909 24 S 4.2466 8.1151 115.0989 61.0388 63.2697 175.2801 25 S 4.3362 8.5890 113.6663 59.2641 62.3144 173.6379 26 L 4.2940 7.1181 118.4018 54.5948 42.2198 175.8855 27 C 4.1878 8.2323 119.9311 59.5144 31.8704 172.8819 28 Q 4.3091 8.2980 124.9802 53.2971 30.0998 173.4816 29 P 4.4837 0.0000 0.0000 61.5340 32.9060 176.8803 30 M 3.7433 8.4388 117.0281 59.0616 31.5247 177.7282 31 E 3.9289 8.1179 117.6711 59.1869 29.3495 178.8824 32 A 4.0947 7.9492 119.9606 53.8213 18.6205 177.4481 33 D 4.8510 7.8484 115.2485 53.8619 42.2748 177.4498 34 L 4.2514 7.7802 120.9050 59.1744 42.1345 178.5159 35 Y 4.8125 7.6734 115.6132 60.3999 37.7756 177.9965 36 G 3.8034 8.1890 105.8996 47.3856 0.0000 174.7046 37 C 4.4049 7.9812 120.4815 61.8146 31.7382 175.6028 38 S 4.1551 8.4158 114.8980 61.3098 60.5967 175.4781 39 D 4.5381 8.5393 122.3861 56.5684 40.3874 176.6456 40 P 4.7428 0.0000 0.0000 61.9273 31.9765 175.0382 41 C 4.0846 8.0620 113.6465 61.3990 25.3475 173.5540 42 W 3.9860 8.3815 123.4544 57.7182 30.1972 174.4987 *44 P 4.5197 0.0000 0.0000 62.4888 32.4244 177.5767 45 A 4.1368 7.9134 120.2792 53.8532 18.8352 177.5499 46 Q 4.3099 7.9408 112.4644 56.7416 30.6875 175.9426 47 V 3.7540 6.8546 117.5975 59.7500 32.7206 172.9332 48 P 4.1042 0.0000 0.0000 62.2906 31.4078 175.4656 49 D 4.7127 8.7913 123.3943 54.0386 39.8601 176.6492 50 M 4.3644 9.0572 123.8931 56.7897 32.6457 178.3763 51 M 4.0211 7.6602 117.6324 58.1441 32.5889 176.3886 52 S 4.4813 8.1719 111.0862 60.4760 65.6034 175.4683 53 T 3.6840 8.4120 115.5666 66.3535 69.0492 175.4746 54 Y 4.8279 7.9631 118.4225 56.3242 37.5671 176.6844 55 Q 4.4556 8.0008 119.1901 57.7807 29.6743 177.7053 56 D 5.0398 7.9245 117.2037 53.4668 41.8085 178.1480 57 W 4.3809 8.3055 131.3936 60.4395 30.9189 176.3702 58 N 4.4556 8.0009 113.9045 52.4456 37.3087 176.5789 59 A 3.8850 7.6411 123.8682 56.2149 18.3417 179.6351 60 Q 4.4216 7.8855 110.6694 55.7466 29.2423 176.0165 61 A 4.7464 7.6630 120.1490 51.0678 19.1562 177.8781 62 S 4.0648 8.2523 119.1241 61.2364 63.5796 174.7598 63 N 4.8423 7.8952 119.7641 51.5209 38.0458 174.8970 64 S 4.2261 8.6866 120.5906 60.7826 63.5975 176.0048 65 A 4.1944 7.8970 122.8161 54.3106 18.1514 177.8583 66 E 4.6928 8.4095 110.9464 56.5327 31.4086 176.2197 67 D 4.8287 8.3835 120.3049 53.4720 41.5421 178.1716 68 W 4.3041 8.2478 119.6040 59.4577 28.2048 178.3318 69 R 3.5960 6.6099 116.9902 58.7135 29.4725 177.0283 70 N 4.4658 7.6902 113.1356 53.7406 38.6392 174.8265 71 L 3.9261 7.5228 120.3115 53.8182 42.0808 176.9573 72 G 4.1693 8.4122 112.9605 43.8968 0.0000 172.7624 73 T 4.3719 8.2340 109.2893 61.3037 69.7219 175.0960 74 V 4.0495 7.9478 114.9769 61.6461 33.0253 176.2664 75 F 4.2201 8.0912 122.9042 57.0725 39.8087 174.5721 76 P 4.4881 0.0000 0.0000 62.2059 28.6675 175.7833 77 K 4.3159 7.7685 125.4249 56.6636 33.3447 176.1180 78 D 4.3634 8.4991 123.2601 55.9405 41.3617 177.1053 79 K 4.2383 8.6616 120.6860 56.9713 31.6719 176.1379 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 3 A 8.26 4.31 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 4 V 7.79 4.23 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 1.02 0.00 0.00 0.94 0.00 0.00 5 A 9.02 3.97 1.29 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 0.00 0.00 0.00 6 G 7.95 4.13 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 0.00 0.00 0.00 7 C 7.78 5.25 0.00 2.98 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 T 8.75 4.04 4.34 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 1.27 0.00 0.00 9 A 8.38 4.42 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 T 7.79 4.18 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 1.17 0.00 0.00 11 T 8.14 4.54 4.40 0.00 0.00 0.00 0.00 0.00 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 12 D 8.21 5.06 0.00 2.99 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 13 P 0.00 4.46 0.00 2.22 2.28 0.00 3.71 0.00 0.00 3.76 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 14 G 7.01 3.81 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 0.00 15 W 8.64 4.82 0.00 3.39 3.11 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 16 E 8.25 4.42 0.00 2.05 2.00 0.00 0.00 0.00 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 2.40 0.00 17 V 7.20 4.51 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 1.09 0.00 0.00 0.94 0.00 0.00 18 D 9.17 5.56 0.00 2.87 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 A 8.13 3.88 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 F 7.75 4.47 0.00 3.25 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 21 G 8.51 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 22 G 8.01 4.33 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 0.00 0.00 0.00 23 V 8.24 4.42 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 0.94 0.00 0.00 0.90 0.00 0.00 24 S 8.12 4.25 0.00 3.96 3.97 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 25 S 8.59 4.34 0.00 4.39 4.20 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 26 L 7.12 4.29 0.00 1.85 1.50 0.86 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 27 C 8.23 4.19 0.00 2.88 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 28 Q 8.30 4.31 0.00 1.99 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.82 0.00 0.00 0.00 0.00 0.00 2.36 2.21 0.00 29 P 0.00 4.48 0.00 2.27 2.07 0.00 3.66 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.85 0.00 30 M 8.44 3.74 0.00 1.82 1.76 0.00 0.00 0.00 0.00 0.00 2.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.92 0.00 31 E 8.12 3.93 0.00 1.99 1.92 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 2.52 2.43 0.00 32 A 7.95 4.09 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 33 D 7.85 4.85 0.00 2.76 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.78 4.25 0.00 1.71 1.23 0.94 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 35 Y 7.67 4.81 0.00 3.13 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 36 G 8.19 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 37 C 7.98 4.40 0.00 3.26 3.12 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.42 4.16 0.00 4.31 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 0.00 39 D 8.54 4.54 0.00 2.92 2.80 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 40 P 0.00 4.74 0.00 2.54 2.27 0.00 4.10 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.04 0.00 41 C 8.06 4.08 0.00 3.11 2.98 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 0.00 0.00 0.00 0.00 42 W 8.38 3.99 0.00 3.43 3.11 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 *44 P 0.00 4.52 0.00 2.19 2.15 0.00 3.37 0.00 0.00 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.83 0.00 45 A 7.91 4.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 Q 7.94 4.31 0.00 1.69 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.67 0.00 0.00 0.00 0.00 0.00 2.59 2.38 0.00 47 V 6.85 3.75 1.55 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 0.65 0.00 0.00 -0.76 0.00 0.00 48 P 0.00 4.10 0.00 0.49 0.70 0.00 2.20 0.00 0.00 3.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.52 1.25 0.00 49 D 8.79 4.71 0.00 2.73 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 50 M 9.06 4.36 0.00 2.10 2.25 0.00 0.00 0.00 0.00 0.00 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.91 3.01 0.00 51 M 7.66 4.02 0.00 2.05 2.40 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.53 0.00 52 S 8.17 4.48 0.00 3.95 3.75 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 53 T 8.41 3.68 3.71 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 0.20 0.00 0.00 54 Y 7.96 4.83 0.00 2.91 2.90 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 0.00 0.00 0.00 55 Q 8.00 4.46 0.00 2.06 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.99 7.52 0.00 0.00 0.00 0.00 0.00 2.60 2.45 0.00 56 D 7.92 5.04 0.00 2.73 2.66 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 0.00 0.00 0.00 0.00 57 W 8.31 4.38 0.00 3.46 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 58 N 8.00 4.46 0.00 2.57 2.58 0.00 0.00 6.09 7.00 0.00 0.00 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 A 7.64 3.89 1.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.89 4.42 0.00 1.97 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.44 0.00 0.00 0.00 0.00 0.00 2.26 2.24 0.00 61 A 7.66 4.75 1.18 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 0.00 0.00 0.00 0.00 0.00 0.00 62 S 8.25 4.06 0.00 3.87 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 63 N 7.90 4.84 0.00 2.74 2.75 0.00 0.00 6.97 7.63 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 64 S 8.69 4.23 0.00 3.87 3.67 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 65 A 7.90 4.19 1.42 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 0.00 0.00 0.00 66 E 8.41 4.69 0.00 2.09 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.32 0.00 67 D 8.38 4.83 0.00 2.84 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 68 W 8.25 4.30 0.00 3.60 3.53 0.00 0.00 0.00 0.00 0.00 0.00 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 R 6.61 3.60 0.00 1.24 1.63 0.00 2.68 0.00 0.00 2.85 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.51 0.50 0.00 70 N 7.69 4.47 0.00 2.75 2.75 0.00 0.00 7.02 8.01 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 71 L 7.52 3.93 0.00 1.72 1.44 0.79 0.05 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 72 G 8.41 4.17 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 T 8.23 4.37 4.30 0.00 0.00 0.00 0.00 0.00 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 74 V 7.95 4.05 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 0.45 0.00 0.00 75 F 8.09 4.22 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 76 P 0.00 4.49 0.00 1.99 1.90 0.00 2.60 0.00 0.00 3.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 1.57 0.00 77 K 7.77 4.32 0.00 1.86 1.83 0.00 1.93 0.00 0.00 1.79 0.00 0.00 3.02 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.64 1.51 7.81 78 D 8.50 4.36 0.00 2.75 2.64 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 79 K 8.66 4.24 0.00 1.95 1.89 0.00 1.80 0.00 0.00 1.75 0.00 0.00 3.04 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.38 7.81 * Residues marked with a * may have inaccurate shift predictions.