NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 G 3.8971 8.3549 109.7361 45.1813 0.0000 173.0647 2 K 4.1714 8.4539 121.2503 52.9389 33.0447 174.7751 3 K 4.5073 8.2611 123.6866 55.1721 35.4824 176.7754 4 S 4.4856 8.2548 117.2581 57.3055 65.6191 175.0683 5 K 3.8408 8.5575 122.0460 59.6581 31.6760 178.4512 6 A 3.9272 7.9006 120.2348 55.7196 18.5672 179.3388 7 T 3.8030 7.7017 113.7073 66.8016 68.3834 176.6196 8 K 3.8877 8.0261 121.2346 59.3811 32.2919 178.7823 9 K 3.8741 7.9818 118.7542 59.8291 31.9118 179.1631 10 R 3.9044 8.3231 118.2498 59.4252 30.0565 178.8349 11 L 3.9337 8.0182 118.2818 58.0753 41.6499 179.6572 12 A 3.9193 8.3240 120.8416 54.9466 18.3374 179.1508 13 K 3.7530 8.2624 117.9947 59.9853 32.0244 178.5148 14 L 4.1380 7.9524 117.7700 58.2597 41.8906 178.9388 15 D 4.4656 8.0803 117.6397 57.2584 41.1802 177.8397 16 N 4.3141 8.2179 117.6336 56.7272 38.8505 176.6725 17 Q 4.2027 8.2545 118.0987 57.9245 28.7567 177.0896 18 N 4.7814 7.6137 117.8881 52.8064 39.2051 174.4167 19 S 4.6091 7.1587 113.4441 56.4641 64.8408 173.7361 20 R 4.0752 8.0406 121.1160 55.2928 30.6229 176.1454 21 V 3.5461 8.0850 121.8017 61.6695 31.5756 173.8901 22 P 3.9568 0.0000 0.0000 63.1682 31.7019 176.6094 23 A 3.9375 8.8712 125.7492 55.1899 18.7499 179.5684 24 W 4.3431 8.3383 113.1286 59.8809 28.0502 178.3335 25 V 3.5929 6.9352 118.8855 65.8069 30.6523 177.8384 26 M 4.0092 7.7710 118.1854 58.3233 31.7218 178.7744 27 L 3.9832 7.7462 118.3540 57.7856 41.9280 179.2018 28 K 4.0298 8.6024 118.2890 58.6714 32.1367 177.4979 29 T 4.4556 7.5008 106.5001 60.3109 70.6283 173.3850 30 D 4.2312 8.9817 121.0062 56.4571 38.8771 171.9666 31 R 3.2596 8.0484 118.7767 56.2643 30.5858 177.2847 *35 R 3.7642 8.2387 119.8067 56.3005 29.8102 174.0663 36 N 4.5524 7.9808 124.1425 52.1247 37.9627 175.3162 37 H 4.7916 8.2244 120.7682 55.9481 28.1193 176.1925 38 K 4.6293 8.0826 117.9846 56.0844 33.3670 176.8871 39 R 4.0761 8.2425 118.9841 55.9222 29.9934 176.0206 40 R 4.5160 8.4660 123.7288 54.5533 32.0109 174.4703 41 H 4.8581 8.5029 124.9855 54.0904 31.1581 175.6669 42 W 4.2804 8.6886 123.3903 59.0086 27.9945 176.6615 43 R 3.9621 6.1643 117.1440 57.8789 30.3191 177.3974 44 R 3.9442 7.7113 115.4678 58.6193 30.5165 176.4181 45 N 4.9038 7.5386 114.8199 53.0190 40.8512 173.1140 46 D 4.4155 8.1992 115.5859 54.5583 44.0620 176.2990 47 T 4.3798 8.3471 116.8142 60.2729 70.4121 173.8467 48 D 4.5127 8.2340 122.3187 54.6713 41.8179 176.6714 49 E 4.1156 8.6227 118.4594 57.3184 29.3710 174.7178 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 G 8.35 3.90 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 0.00 0.00 0.00 2 K 8.45 4.17 0.00 1.83 1.76 0.00 1.75 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.39 1.43 7.81 3 K 8.26 4.51 0.00 1.85 1.79 0.00 1.56 0.00 0.00 1.75 0.00 0.00 3.06 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.32 1.40 7.81 4 S 8.25 4.49 0.00 4.07 4.04 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 5 K 8.56 3.84 0.00 1.84 1.86 0.00 1.72 0.00 0.00 1.82 0.00 0.00 2.93 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.51 1.52 7.81 6 A 7.90 3.93 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 7 T 7.70 3.80 4.49 0.00 0.00 0.00 0.00 0.00 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 8 K 8.03 3.89 0.00 2.01 1.97 0.00 1.65 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.47 7.81 9 K 7.98 3.87 0.00 1.97 1.87 0.00 1.73 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.74 7.81 10 R 8.32 3.90 0.00 2.00 1.98 0.00 3.38 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 1.65 1.86 0.00 11 L 8.02 3.93 0.00 1.85 1.75 0.92 0.94 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 12 A 8.32 3.92 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.26 3.75 0.00 1.82 2.02 0.00 1.67 0.00 0.00 1.65 0.00 0.00 2.95 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.51 7.81 14 L 7.95 4.14 0.00 1.92 1.76 0.93 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 15 D 8.08 4.47 0.00 2.82 2.88 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 16 N 8.22 4.31 0.00 2.85 2.94 0.00 0.00 7.22 6.06 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 17 Q 8.25 4.20 0.00 2.04 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 7.17 0.00 0.00 0.00 0.00 0.00 2.40 2.56 0.00 18 N 7.61 4.78 0.00 2.93 2.95 0.00 0.00 7.11 7.65 0.00 0.00 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 S 7.16 4.61 0.00 4.03 3.85 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 20 R 8.04 4.08 0.00 1.77 1.83 0.00 3.21 0.00 0.00 3.12 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.56 0.00 21 V 8.09 3.55 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 0.68 0.00 0.00 0.86 0.00 0.00 22 P 0.00 3.96 0.00 1.49 2.06 0.00 3.52 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 1.60 0.00 23 A 8.87 3.94 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 24 W 8.34 4.34 0.00 3.57 3.32 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 25 V 6.94 3.59 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 0.82 0.00 0.00 -0.44 0.00 0.00 26 M 7.77 4.01 0.00 2.09 2.24 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.68 0.00 27 L 7.75 3.98 0.00 1.89 1.76 0.99 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 28 K 8.60 4.03 0.00 1.95 2.08 0.00 1.98 0.00 0.00 2.13 0.00 0.00 3.19 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.57 1.57 7.81 29 T 7.50 4.46 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 30 D 8.98 4.23 0.00 2.77 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 31 R 8.05 3.26 0.00 1.90 1.88 0.00 3.19 0.00 0.00 3.15 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.54 0.00 *35 R 8.24 3.76 0.00 1.73 1.83 0.00 3.24 0.00 0.00 3.34 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 1.56 0.00 36 N 7.98 4.55 0.00 2.76 2.65 0.00 0.00 7.12 7.89 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 37 H 8.22 4.79 0.00 3.15 3.31 0.00 5.90 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 K 8.08 4.63 0.00 1.66 1.73 0.00 1.70 0.00 0.00 1.71 0.00 0.00 2.97 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.37 1.41 7.81 39 R 8.24 4.08 0.00 1.79 1.89 0.00 3.15 0.00 0.00 3.13 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.86 0.00 40 R 8.47 4.52 0.00 1.76 1.83 0.00 3.25 0.00 0.00 3.17 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.59 0.00 41 H 8.50 4.86 0.00 3.15 3.03 0.00 5.93 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 W 8.69 4.28 0.00 3.47 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 43 R 6.16 3.96 0.00 0.67 1.26 0.00 2.46 0.00 0.00 2.88 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.05 0.00 44 R 7.71 3.94 0.00 1.77 1.91 0.00 3.34 0.00 0.00 3.14 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.49 0.00 45 N 7.54 4.90 0.00 2.91 2.78 0.00 0.00 6.78 7.34 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 46 D 8.20 4.42 0.00 2.58 2.49 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.35 4.38 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 1.24 0.00 0.00 48 D 8.23 4.51 0.00 2.70 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 49 E 8.62 4.12 0.00 2.13 1.97 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 2.21 2.29 0.00 * Residues marked with a * may have inaccurate shift predictions.