NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3067 8.1627 120.3509 50.8173 34.1905 177.4448 2 E 3.8329 8.3566 121.7213 57.4248 30.7225 175.4316 3 K 4.1559 9.6874 119.0029 58.9971 33.0193 179.1365 4 V 3.6686 7.6864 118.0420 66.2472 31.6585 177.8779 5 Q 4.2315 8.2401 117.1989 59.2429 28.4855 178.4812 6 Y 4.1925 7.8483 119.7963 60.0563 38.9539 177.4614 7 L 3.4034 7.4643 119.7282 57.7126 42.1384 179.3555 8 T 3.8336 8.2106 116.0380 66.6002 68.2001 176.7583 9 R 3.9333 7.7671 120.4795 59.2779 30.1520 178.7278 10 S 4.0328 7.6196 114.5019 61.2663 62.6697 176.1843 11 A 3.9564 7.7889 123.3651 54.9163 18.1295 179.4837 12 I 3.8473 7.4971 117.4364 64.4427 37.2803 178.2343 13 R 4.1016 7.5933 118.9778 58.4901 30.1451 177.6188 14 R 4.3679 7.5783 112.1069 56.4341 30.1895 177.0150 15 A 4.6584 8.1758 121.7888 51.8943 19.3264 177.6867 16 S 4.4189 7.9091 111.6772 59.9376 63.2234 174.5897 17 T 4.5993 7.3987 111.4091 61.4875 68.8942 174.0138 18 I 4.7683 7.4241 120.4529 61.1867 41.3378 175.8576 19 E 4.7190 8.2267 120.5796 55.2210 31.0441 174.2695 20 M 4.8764 7.7364 120.7928 52.9921 36.4143 174.3289 21 P 4.6113 0.0000 0.0000 63.0926 30.7063 176.6996 22 Q 3.5489 7.8470 117.9713 57.3852 28.8879 176.1576 23 Q 3.8796 7.8645 115.4182 59.5483 29.1866 179.9211 24 A 4.0234 7.9572 121.1927 54.8029 18.5626 179.2573 25 R 3.7636 8.4934 117.7037 59.7364 30.0604 178.4402 26 Q 3.9065 7.9467 118.3915 59.3196 29.1940 178.0169 27 K 4.6310 8.0175 120.7081 58.9610 32.0359 179.4095 28 L 4.0019 8.3834 119.4324 57.8670 41.7535 179.3101 29 Q 4.0701 7.9490 118.0183 59.0653 28.8025 178.8780 30 N 4.3717 8.0066 117.4983 56.2006 37.5189 177.0768 31 L 4.0651 8.2485 122.6140 57.2870 41.7115 179.1035 32 F 4.2072 8.9901 120.7961 61.1476 39.3466 176.7782 33 I 3.5203 8.0466 118.9613 64.7648 37.1867 177.8178 34 N 4.2712 8.0774 116.8238 56.2551 36.8684 176.8229 35 F 3.7998 8.3801 122.9425 60.8851 39.4058 176.9249 36 C 3.9541 8.2503 116.6942 62.6790 28.0150 175.6946 37 L 3.8814 7.6877 120.4411 58.2650 41.3367 179.9439 38 I 3.6187 7.3960 118.7836 63.9393 36.9153 178.3631 39 L 3.8176 7.9216 121.6073 58.3491 42.0358 179.1546 40 I 3.7456 8.2418 119.9535 64.9191 36.9061 177.6494 41 C 4.1612 7.9934 117.8880 62.1314 27.7247 175.6258 42 L 3.9593 7.9071 122.2097 58.5343 41.6310 179.4982 43 L 4.0842 7.8857 119.0748 57.2194 41.5983 178.9300 44 L 3.9339 8.1649 118.5566 58.3927 41.6815 180.0272 45 I 3.7061 7.7578 119.2690 64.5527 36.8052 177.9504 46 C 4.0421 7.8733 116.3084 62.9983 28.3093 175.6674 47 I 3.8485 7.8127 120.4830 64.7501 36.7267 178.0414 48 I 3.6280 7.7559 120.0427 64.7029 36.8194 178.5116 49 V 3.5907 7.7992 117.5584 66.4575 31.1891 177.5421 50 M 4.2420 7.7489 117.5383 57.9450 31.9839 178.2738 51 L 4.0719 7.9072 121.0873 57.8786 41.8747 177.7290 *52 L 4.1403 7.7735 122.2321 54.3990 41.6404 179.0810 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 4.31 0.00 2.13 1.95 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.61 0.00 2 E 8.36 3.83 0.00 2.30 2.01 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 0.00 2.29 2.41 0.00 3 K 9.69 4.16 0.00 1.89 1.89 0.00 1.73 0.00 0.00 1.57 0.00 0.00 2.94 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.46 1.60 7.81 4 V 7.69 3.67 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 1.02 0.00 0.00 0.95 0.00 0.00 5 Q 8.24 4.23 0.00 2.18 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 6.72 0.00 0.00 0.00 0.00 0.00 2.47 2.46 0.00 6 Y 7.85 4.19 0.00 3.11 3.29 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 7 L 7.46 3.40 0.00 1.78 1.59 1.08 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 8 T 8.21 3.83 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 1.18 0.00 0.00 9 R 7.77 3.93 0.00 1.81 2.03 0.00 3.10 0.00 0.00 3.20 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.65 0.00 10 S 7.62 4.03 0.00 3.73 3.68 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.79 3.96 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 12 I 7.50 3.85 1.84 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 1.39 0.54 0.89 0.00 0.00 13 R 7.59 4.10 0.00 1.86 2.06 0.00 3.28 0.00 0.00 3.27 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 14 R 7.58 4.37 0.00 2.00 2.10 0.00 3.15 0.00 0.00 3.19 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.60 0.00 15 A 8.18 4.66 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 16 S 7.91 4.42 0.00 3.98 4.12 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 17 T 7.40 4.60 4.23 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 1.20 0.00 0.00 18 I 7.42 4.77 2.01 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 1.39 0.64 0.89 0.00 0.00 19 E 8.23 4.72 0.00 1.88 1.81 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 2.20 2.31 0.00 20 M 7.74 4.88 0.00 2.00 1.87 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.50 0.00 21 P 0.00 4.61 0.00 2.17 2.13 0.00 3.90 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.97 0.00 22 Q 7.85 3.55 0.00 2.19 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.21 6.62 0.00 0.00 0.00 0.00 0.00 2.27 2.44 0.00 23 Q 7.86 3.88 0.00 2.15 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.92 0.00 0.00 0.00 0.00 0.00 2.46 2.48 0.00 24 A 7.96 4.02 1.30 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 0.00 0.00 0.00 25 R 8.49 3.76 0.00 1.79 2.00 0.00 3.25 0.00 0.00 3.08 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.77 0.00 26 Q 7.95 3.91 0.00 2.16 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.63 0.00 0.00 0.00 0.00 0.00 2.44 2.46 0.00 27 K 8.02 4.63 0.00 2.03 1.88 0.00 1.73 0.00 0.00 1.76 0.00 0.00 2.95 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.48 1.37 7.81 28 L 8.38 4.00 0.00 1.88 1.67 0.88 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 29 Q 7.95 4.07 0.00 2.13 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.79 0.00 0.00 0.00 0.00 0.00 2.39 2.59 0.00 30 N 8.01 4.37 0.00 2.92 3.10 0.00 0.00 7.10 8.05 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 31 L 8.25 4.07 0.00 1.91 1.87 0.97 1.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 32 F 8.99 4.21 0.00 3.10 3.29 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 33 I 8.05 3.52 2.05 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.99 0.92 0.00 0.00 34 N 8.08 4.27 0.00 3.01 3.11 0.00 0.00 6.83 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 35 F 8.38 3.80 0.00 3.28 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 36 C 8.25 3.95 0.00 2.85 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 37 L 7.69 3.88 0.00 1.75 1.67 0.89 0.72 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 38 I 7.40 3.62 1.45 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.01 0.70 0.00 0.00 39 L 7.92 3.82 0.00 1.87 1.81 1.10 1.01 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 40 I 8.24 3.75 1.83 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.48 0.89 0.00 0.00 41 C 7.99 4.16 0.00 3.08 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 L 7.91 3.96 0.00 1.70 1.74 0.84 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 43 L 7.89 4.08 0.00 1.88 1.66 0.96 0.58 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 44 L 8.16 3.93 0.00 1.80 1.74 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 45 I 7.76 3.71 2.02 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 1.51 0.68 0.90 0.00 0.00 46 C 7.87 4.04 0.00 3.16 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 47 I 7.81 3.85 1.95 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 1.64 0.78 0.91 0.00 0.00 48 I 7.76 3.63 2.03 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 1.40 0.75 0.91 0.00 0.00 49 V 7.80 3.59 2.24 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 0.91 0.00 0.00 0.97 0.00 0.00 50 M 7.75 4.24 0.00 2.05 2.31 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.57 0.00 51 L 7.91 4.07 0.00 1.72 1.72 0.92 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 *52 L 7.77 4.14 0.00 1.41 1.48 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.