NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 F 5.0748 8.3093 122.8343 58.4470 39.8596 173.4448 2 D 4.8488 9.1799 130.5406 50.7839 42.0966 175.3629 3 L 3.6967 8.4908 119.0863 57.4053 41.9744 180.4514 4 N 4.3374 7.9886 115.9309 56.2773 38.6993 176.5869 5 D 4.5081 8.2666 120.4185 57.3189 40.6270 178.2887 6 F 4.4162 8.1728 121.1866 61.6596 39.0023 177.4053 7 L 3.7960 7.6017 118.6458 58.1327 42.0582 178.4419 8 E 4.2559 8.1193 117.2533 58.1395 29.9697 177.4827 9 Q 4.1591 7.3224 119.8091 54.9626 27.5753 175.6613 *23 K 4.3228 8.3579 126.3865 54.3854 34.0631 176.6715 24 V 4.2751 7.8786 114.7071 61.6520 32.0404 180.8614 25 L 4.5323 7.8465 123.9735 60.1610 41.5829 185.0000 26 V 4.1307 7.7944 122.3994 65.8942 31.3322 179.2633 27 R 4.2982 7.4262 117.3334 59.0022 29.8668 181.8726 *29 E 4.3940 8.1771 121.2367 56.9946 31.8371 178.2657 30 A 3.9924 7.9666 119.5282 55.5413 18.5467 179.5464 31 I 3.7853 7.4194 116.9378 64.7389 37.0453 178.6770 32 I 3.7333 7.7048 118.8214 64.5974 37.0807 177.8726 33 N 4.4321 8.8130 116.5748 55.2685 39.0696 176.0648 34 S 4.5605 8.0457 118.5606 56.4635 62.8846 174.4991 *36 T 4.3027 8.0324 117.6036 61.5723 70.2320 176.2155 *38 K 4.2485 8.8870 119.4122 56.3486 33.8224 177.4684 39 E 4.0034 7.8231 117.5466 59.1583 29.5352 179.1157 40 R 3.9414 7.9480 117.3059 58.1546 29.9964 178.1722 41 A 4.2922 7.6960 118.8470 52.9861 20.4738 177.5644 42 K 4.7679 8.0599 116.8730 55.6219 33.5361 175.8310 43 P 4.1635 0.0000 0.0000 65.6064 32.1455 178.9494 44 E 3.9705 8.2624 115.3892 59.1190 29.3497 178.0274 45 I 3.7643 8.2544 111.8538 62.3255 37.7246 176.2491 46 I 4.0632 7.6077 122.9407 60.6521 36.3927 174.9456 47 K 4.6806 8.0355 129.2425 55.0487 34.4700 176.7970 48 G 3.7303 8.8268 105.4384 49.1340 0.0000 175.0534 49 S 4.1070 8.1314 115.6544 61.1472 62.2464 176.5828 50 R 3.8915 7.9161 119.7579 59.0727 29.8096 178.6291 51 K 3.8248 8.0680 118.3495 59.8394 32.1427 179.0095 52 R 3.9069 8.2530 118.1914 59.5576 30.0993 178.8840 53 R 3.8895 7.8516 118.0142 59.6746 29.8073 178.6296 54 I 3.7225 7.7804 118.1318 64.2761 37.4237 177.8744 55 A 4.0719 8.3533 121.7419 55.2884 18.2810 179.4104 56 A 4.0511 8.0444 118.2154 55.2978 18.3041 180.0954 57 G 3.7456 8.1422 103.3047 46.6886 0.0000 174.2564 58 S 4.6281 7.6562 114.9816 57.7630 63.8932 174.4194 59 G 3.8028 7.5897 105.8309 47.4869 0.0000 173.6395 *61 Q 4.0698 7.2960 117.9109 55.4254 30.7983 175.5378 62 V 3.6199 8.4034 122.2375 66.2111 31.3225 178.1976 63 Q 3.9943 8.1265 116.7706 59.5027 28.1894 178.2720 64 D 4.3481 7.9263 120.7293 57.1037 40.8495 178.7936 65 V 3.5858 7.8285 117.8281 66.4144 31.1404 177.2990 66 N 4.2327 8.5943 118.7043 57.1634 38.3173 178.0163 67 R 4.0447 8.1230 121.8191 61.5790 29.5037 180.5738 68 L 4.2608 8.0413 121.4334 57.9829 42.2094 179.0960 69 L 4.0686 8.6971 119.9021 57.4104 41.6219 179.3791 70 K 3.9449 9.1282 120.6162 59.5316 31.9404 178.8046 71 Q 3.9542 8.0765 117.1603 59.0692 28.8133 177.9906 72 F 3.3911 7.5184 120.1861 61.1816 39.4137 176.3589 73 D 4.2200 7.8346 116.8103 57.2871 40.7885 179.4608 74 D 4.4457 7.4878 117.2528 55.5462 40.2126 178.2754 *76 Q 4.4263 8.2066 118.7654 55.1661 30.0447 178.9611 77 R 4.0516 8.0598 122.9533 56.9120 28.0697 177.6598 *80 K 4.2309 7.8495 126.5629 53.5458 33.8720 176.2720 81 K 4.2068 7.8821 124.9331 57.4915 33.1004 176.5005 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 F 8.31 5.07 0.00 2.99 3.18 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 2 D 9.18 4.85 0.00 2.96 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 3 L 8.49 3.70 0.00 1.49 1.50 0.63 0.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 4 N 7.99 4.34 0.00 2.94 2.86 0.00 0.00 6.96 8.06 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 5 D 8.27 4.51 0.00 2.72 3.07 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 0.00 0.00 0.00 6 F 8.17 4.42 0.00 3.25 3.08 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 7 L 7.60 3.80 0.00 1.75 1.90 0.86 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 8 E 8.12 4.26 0.00 2.20 2.05 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 2.36 2.54 0.00 9 Q 7.32 4.16 0.00 2.12 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.57 0.00 0.00 0.00 0.00 0.00 2.40 2.40 0.00 *23 K 8.36 4.32 0.00 1.80 1.77 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.01 7.81 24 V 7.88 4.28 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 0.89 0.00 0.00 0.93 0.00 0.00 25 L 7.85 4.53 0.00 1.64 1.68 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 26 V 7.79 4.13 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 0.75 0.00 0.00 0.93 0.00 0.00 27 R 7.43 4.30 0.00 1.81 1.92 0.00 3.26 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.53 0.00 *29 E 8.18 4.39 0.00 2.18 2.04 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 2.24 2.43 0.00 30 A 7.97 3.99 1.40 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 0.00 0.00 0.00 31 I 7.42 3.79 1.89 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 1.53 0.64 0.92 0.00 0.00 32 I 7.70 3.73 1.86 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 1.66 0.50 0.87 0.00 0.00 33 N 8.81 4.43 0.00 2.83 2.88 0.00 0.00 7.03 7.01 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 34 S 8.05 4.56 0.00 3.91 3.84 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 *36 T 8.03 4.30 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 1.24 0.00 0.00 *38 K 8.89 4.25 0.00 1.85 1.92 0.00 1.65 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.41 1.46 7.81 39 E 7.82 4.00 0.00 1.99 1.96 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 2.31 2.32 0.00 40 R 7.95 3.94 0.00 1.82 1.85 0.00 3.06 0.00 0.00 3.11 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.79 0.00 41 A 7.70 4.29 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 42 K 8.06 4.77 0.00 1.91 1.73 0.00 1.71 0.00 0.00 1.64 0.00 0.00 2.95 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.49 1.40 7.81 43 P 0.00 4.16 0.00 2.27 2.01 0.00 3.60 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 1.66 1.85 0.00 44 E 8.26 3.97 0.00 2.08 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 0.00 2.29 2.27 0.00 45 I 8.25 3.76 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.58 0.94 0.00 0.00 46 I 7.61 4.06 1.92 0.00 0.00 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 1.27 0.70 0.90 0.00 0.00 47 K 8.04 4.68 0.00 1.77 1.75 0.00 1.70 0.00 0.00 1.82 0.00 0.00 2.96 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.44 1.35 7.81 48 G 8.83 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 49 S 8.13 4.11 0.00 3.89 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 50 R 7.92 3.89 0.00 1.88 2.03 0.00 3.28 0.00 0.00 3.32 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.71 0.00 51 K 8.07 3.82 0.00 2.04 1.88 0.00 1.69 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.47 1.69 7.81 52 R 8.25 3.91 0.00 2.03 2.00 0.00 3.14 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 1.66 1.79 0.00 53 R 7.85 3.89 0.00 1.89 2.05 0.00 3.09 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.68 0.00 54 I 7.78 3.72 2.00 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.64 0.94 0.00 0.00 55 A 8.35 4.07 1.33 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 56 A 8.04 4.05 1.33 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 57 G 8.14 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 0.00 0.00 0.00 58 S 7.66 4.63 0.00 3.98 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 59 G 7.59 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 *61 Q 7.30 4.07 0.00 2.27 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.96 6.80 0.00 0.00 0.00 0.00 0.00 2.33 2.42 0.00 62 V 8.40 3.62 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 1.13 0.00 0.00 0.93 0.00 0.00 63 Q 8.13 3.99 0.00 2.32 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.64 0.00 0.00 0.00 0.00 0.00 2.42 2.47 0.00 64 D 7.93 4.35 0.00 2.99 2.78 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 65 V 7.83 3.59 2.25 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 1.07 0.00 0.00 0.99 0.00 0.00 66 N 8.59 4.23 0.00 2.91 2.89 0.00 0.00 7.23 7.59 0.00 0.00 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 R 8.12 4.04 0.00 1.81 1.95 0.00 3.27 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 1.57 1.52 0.00 68 L 8.04 4.26 0.00 1.75 1.98 1.00 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 69 L 8.70 4.07 0.00 1.82 1.73 0.93 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 70 K 9.13 3.94 0.00 1.84 2.01 0.00 1.52 0.00 0.00 1.65 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.53 7.81 71 Q 8.08 3.95 0.00 2.33 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.65 0.00 0.00 0.00 0.00 0.00 2.47 2.63 0.00 72 F 7.52 3.39 0.00 2.22 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 73 D 7.83 4.22 0.00 3.00 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 74 D 7.49 4.45 0.00 2.81 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 *76 Q 8.21 4.43 0.00 2.10 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5.94 7.36 0.00 0.00 0.00 0.00 0.00 2.18 1.96 0.00 77 R 8.06 4.05 0.00 1.88 1.89 0.00 3.10 0.00 0.00 3.22 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.68 0.00 *80 K 7.85 4.23 0.00 1.80 1.73 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.26 1.04 7.81 81 K 7.88 4.21 0.00 1.63 1.63 0.00 1.81 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.31 1.49 7.81 * Residues marked with a * may have inaccurate shift predictions.