NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4076 8.3044 120.3265 54.4497 34.2201 174.7251 2 V 4.1513 7.5241 118.3208 58.5380 33.6229 174.2229 3 S 4.4040 9.2338 123.7176 57.9167 65.9827 174.6958 4 K 3.9065 8.5411 122.3620 59.6552 31.8219 179.3572 5 L 3.9179 7.8161 120.0087 58.0887 42.1268 178.7178 6 S 4.3227 8.1754 114.5350 60.8814 62.2933 175.8273 7 Q 3.9414 8.1867 122.2332 59.1382 28.5685 178.0509 8 L 3.9294 7.8931 120.1518 58.2456 41.9390 178.5769 9 Q 4.1641 8.5446 118.6029 59.2271 28.7087 179.0371 10 T 3.9912 8.0381 110.7345 64.7426 68.6844 176.9432 11 E 3.9941 8.1769 118.6478 56.5159 29.2249 178.5293 *13 L 4.1465 7.9127 122.6732 55.1121 44.0528 178.5697 14 A 3.9838 8.1262 119.9649 55.2305 17.9971 179.4225 15 A 3.9287 7.9720 118.1555 55.1795 18.8108 179.5613 16 L 4.0862 7.7565 116.9683 58.0323 41.8313 179.5365 17 L 4.0180 8.0428 118.8595 57.9287 41.3562 179.4817 18 E 4.1080 8.3096 117.5944 58.6061 29.4522 178.5134 19 S 4.4905 7.6057 112.2596 58.6466 63.5100 174.8016 20 G 3.9515 8.0969 111.1571 44.9914 0.0000 173.5063 21 L 3.8227 7.7932 120.6374 55.7353 42.5326 177.6114 22 S 4.6183 8.3942 120.3126 57.4224 65.8675 175.4327 23 K 4.0981 8.5437 124.0623 60.1542 31.8131 180.1198 24 E 3.9673 8.2137 118.0835 61.0335 29.6368 181.5971 25 A 4.2253 8.0289 121.3695 54.9885 18.4332 179.7833 26 L 3.9378 7.8294 117.1112 57.8968 41.4716 179.5971 27 I 3.7336 7.8674 121.2743 65.2505 37.1712 178.7308 28 Q 4.1548 7.9701 119.6378 60.2957 28.0107 180.0956 29 A 4.3241 7.8575 121.7576 54.5742 18.4426 177.9840 30 L 4.2722 7.7139 121.3007 55.1456 41.9743 176.7076 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 8.30 4.41 0.00 2.02 2.20 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.48 0.00 2 V 7.52 4.15 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 0.88 0.00 0.00 0.93 0.00 0.00 3 S 9.23 4.40 0.00 4.09 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 4 K 8.54 3.91 0.00 1.78 1.91 0.00 1.68 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.53 1.45 7.81 5 L 7.82 3.92 0.00 1.75 1.66 0.92 0.86 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 6 S 8.18 4.32 0.00 3.92 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 7 Q 8.19 3.94 0.00 2.20 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.58 0.00 0.00 0.00 0.00 0.00 2.36 2.42 0.00 8 L 7.89 3.93 0.00 1.73 1.86 0.92 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 9 Q 8.54 4.16 0.00 2.25 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.58 0.00 0.00 0.00 0.00 0.00 2.38 2.49 0.00 10 T 8.04 3.99 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 1.23 0.00 0.00 11 E 8.18 3.99 0.00 2.13 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 2.46 2.46 0.00 *13 L 7.91 4.15 0.00 1.74 1.70 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 14 A 8.13 3.98 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 15 A 7.97 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 16 L 7.76 4.09 0.00 1.85 1.73 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 17 L 8.04 4.02 0.00 1.82 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 18 E 8.31 4.11 0.00 1.93 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 0.00 2.34 2.44 0.00 19 S 7.61 4.49 0.00 4.06 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 20 G 8.10 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 0.00 0.00 0.00 21 L 7.79 3.82 0.00 1.73 1.62 0.92 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 22 S 8.39 4.62 0.00 4.08 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 23 K 8.54 4.10 0.00 1.82 1.90 0.00 1.67 0.00 0.00 1.85 0.00 0.00 2.96 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.50 7.81 24 E 8.21 3.97 0.00 1.97 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 1.95 0.00 25 A 8.03 4.23 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 26 L 7.83 3.94 0.00 1.90 1.73 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 27 I 7.87 3.73 2.01 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 1.60 0.73 0.91 0.00 0.00 28 Q 7.97 4.15 0.00 2.16 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.99 0.00 0.00 0.00 0.00 0.00 2.31 2.25 0.00 29 A 7.86 4.32 1.35 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 0.00 0.00 0.00 30 L 7.71 4.27 0.00 1.81 1.59 0.96 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.