NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4142 8.3049 118.1961 54.2518 32.5505 174.8688 2 K 3.5604 8.5027 119.2679 57.0780 32.4400 174.8960 3 R 4.7958 8.1396 124.3505 54.7428 33.7294 175.1103 4 T 4.1182 8.4686 107.2731 63.8522 69.4022 174.4932 5 W 4.9371 8.1789 132.1127 56.5777 30.9092 175.8775 6 Q 4.2672 7.4749 125.1805 52.5369 28.5315 172.7545 7 P 3.1155 0.0000 0.0000 62.2836 32.4761 176.6487 8 N 4.6350 8.0082 119.6651 51.5116 41.7982 175.2427 9 R 3.9479 8.6988 127.9309 59.4500 30.3001 178.9529 10 R 3.8866 7.8803 117.9374 59.1520 30.1943 178.1984 11 K 3.8599 7.9690 119.0064 59.4627 32.2364 178.3963 12 R 3.9522 7.9980 118.6661 59.5348 30.1348 178.4085 13 A 4.0222 7.8507 120.0432 55.1071 18.2249 179.4852 14 K 3.9037 8.4623 117.2968 59.4190 32.2065 178.4230 15 T 4.2382 7.6029 114.7359 65.4084 69.2240 175.5023 16 H 4.7953 8.3672 114.6836 55.0093 29.6452 175.5211 17 G 4.0764 7.7088 109.6310 45.6802 0.0000 174.4675 18 F 3.9257 9.0671 121.9990 61.2846 39.6382 177.5505 19 R 4.1781 8.3500 116.6910 59.3240 29.6319 178.4486 20 A 3.9811 8.1059 120.1751 55.6983 18.3131 179.8455 21 R 3.9093 8.3195 116.5611 59.5438 29.8833 179.0856 22 M 4.1093 7.6209 117.1103 57.5940 31.9781 178.5681 23 R 4.0144 7.5108 116.9305 57.4962 30.7672 176.5853 24 T 4.6200 7.1458 112.5416 59.1805 69.9563 173.0424 25 P 4.3275 0.0000 0.0000 65.9978 31.0437 178.7232 26 G 3.9850 7.7711 104.4929 47.7041 0.0000 175.5716 27 G 4.1953 8.1681 109.2495 47.2441 0.0000 176.2543 28 R 3.9432 7.9229 120.2353 58.5039 29.9371 179.0142 29 K 3.8529 7.6683 117.3352 58.7593 32.0835 179.2950 30 V 3.5427 7.6009 118.7768 65.9909 31.4674 177.7073 31 L 3.8835 7.8633 117.9445 57.8457 41.4397 178.9698 32 K 3.7766 8.5298 119.7287 59.9583 31.9461 178.3719 33 R 3.9178 8.2826 118.0615 59.5537 30.0994 179.2070 34 R 3.9149 8.5334 117.6445 59.4362 30.1288 179.1405 35 R 3.9720 8.4173 118.1843 59.6586 29.8860 178.8884 36 Q 4.0007 8.1108 118.1659 58.9395 29.1470 177.7635 37 K 4.1849 8.1796 119.6115 56.9823 32.2794 177.0643 38 G 3.9226 7.8455 106.5095 46.4229 0.0000 173.9301 39 R 4.0335 7.9159 118.7824 55.8880 30.6011 177.1242 40 W 4.4435 9.1541 123.2515 59.5430 29.4435 176.5720 41 R 4.5994 7.9714 118.2824 54.5437 30.4192 177.1501 42 L 4.2131 8.6281 122.9436 56.7426 42.1218 177.2480 43 T 4.5383 7.5587 113.3990 61.3839 72.8096 171.3220 44 P 4.0037 0.0000 0.0000 62.7922 31.4516 175.7639 45 A 4.2326 8.6156 127.0618 51.8371 18.5243 176.5551 46 V 4.6229 8.1240 122.0052 61.5121 34.8914 174.6637 47 R 4.7520 8.2200 120.2181 55.0544 31.9437 174.1420 48 K 4.4823 8.1975 120.0365 56.1115 35.7659 176.9565 *49 R 4.1254 8.4436 117.0294 56.6205 30.0213 176.5105 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 2.15 2.15 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.58 0.00 2 K 8.50 3.56 0.00 1.83 1.86 0.00 1.60 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.58 7.81 3 R 8.14 4.80 0.00 1.83 1.94 0.00 3.39 0.00 0.00 3.30 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.56 0.00 4 T 8.47 4.12 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 1.26 0.00 0.00 5 W 8.18 4.94 0.00 3.30 3.10 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 0.00 0.00 0.00 0.00 6 Q 7.47 4.27 0.00 1.80 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.64 6.68 0.00 0.00 0.00 0.00 0.00 2.33 2.21 0.00 7 P 0.00 3.12 0.00 1.90 1.97 0.00 3.42 0.00 0.00 3.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.51 0.00 8 N 8.01 4.64 0.00 2.59 2.44 0.00 0.00 7.19 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 9 R 8.70 3.95 0.00 1.94 1.98 0.00 3.25 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.79 0.00 10 R 7.88 3.89 0.00 1.87 1.90 0.00 3.18 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 11 K 7.97 3.86 0.00 1.85 1.94 0.00 1.65 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.44 1.55 7.81 12 R 8.00 3.95 0.00 2.18 2.12 0.00 3.54 0.00 0.00 3.37 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 13 A 7.85 4.02 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 K 8.46 3.90 0.00 1.92 1.85 0.00 1.69 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.53 7.81 15 T 7.60 4.24 4.14 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 0.88 0.00 0.00 16 H 8.37 4.80 0.00 3.14 3.33 0.00 5.69 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.71 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 0.00 0.00 0.00 18 F 9.07 3.93 0.00 3.09 3.13 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 19 R 8.35 4.18 0.00 1.97 2.04 0.00 3.28 0.00 0.00 3.40 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.85 0.00 20 A 8.11 3.98 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.32 3.91 0.00 1.67 1.85 0.00 3.24 0.00 0.00 3.13 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.82 0.00 22 M 7.62 4.11 0.00 1.95 2.07 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.37 2.19 0.00 23 R 7.51 4.01 0.00 1.81 1.99 0.00 3.13 0.00 0.00 3.16 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.70 0.00 24 T 7.15 4.62 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 1.25 0.00 0.00 25 P 0.00 4.33 0.00 2.29 2.28 0.00 3.76 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 2.06 2.03 0.00 26 G 7.77 3.98 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 0.00 0.00 0.00 27 G 8.17 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 0.00 0.00 0.00 28 R 7.92 3.94 0.00 1.83 1.96 0.00 3.10 0.00 0.00 3.43 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.99 0.00 29 K 7.67 3.85 0.00 2.03 1.83 0.00 1.68 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.57 7.81 30 V 7.60 3.54 2.20 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 0.82 0.00 0.00 0.97 0.00 0.00 31 L 7.86 3.88 0.00 1.81 1.66 0.42 0.69 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 32 K 8.53 3.78 0.00 1.91 1.97 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.45 1.66 7.81 33 R 8.28 3.92 0.00 2.11 1.97 0.00 3.18 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.81 0.00 34 R 8.53 3.91 0.00 1.82 2.00 0.00 3.15 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.79 0.00 35 R 8.42 3.97 0.00 2.10 2.03 0.00 3.16 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.71 0.00 36 Q 8.11 4.00 0.00 2.04 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.99 0.00 0.00 0.00 0.00 0.00 2.38 2.38 0.00 37 K 8.18 4.18 0.00 1.87 1.99 0.00 1.91 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.45 1.45 7.81 38 G 7.85 3.92 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 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.92 4.03 0.00 1.89 2.14 0.00 3.33 0.00 0.00 3.20 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.78 0.00 40 W 9.15 4.44 0.00 3.29 3.23 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 0.00 41 R 7.97 4.60 0.00 1.98 2.08 0.00 3.28 0.00 0.00 3.41 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.81 0.00 42 L 8.63 4.21 0.00 1.77 1.80 1.04 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.56 4.54 4.38 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 1.32 0.00 0.00 44 P 0.00 4.00 0.00 2.12 2.13 0.00 3.88 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 2.15 2.13 0.00 45 A 8.62 4.23 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 46 V 8.12 4.62 2.14 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 0.95 0.00 0.00 1.08 0.00 0.00 47 R 8.22 4.75 0.00 1.92 1.85 0.00 3.08 0.00 0.00 3.29 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.64 0.00 48 K 8.20 4.48 0.00 1.83 1.77 0.00 1.64 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.31 1.38 7.81 *49 R 8.44 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.