NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4204 8.3044 120.3282 54.6007 33.4460 174.3589 2 K 3.8743 8.4073 121.6878 56.0853 32.5447 175.2429 3 R 4.5008 8.4035 125.6016 54.8403 33.0414 175.6996 4 T 3.8843 8.4782 112.6829 64.5816 67.3760 173.7501 5 W 4.8027 8.1447 131.5486 56.3967 30.3523 175.4493 6 Q 4.1853 7.6332 125.9328 52.0958 28.3436 172.5163 7 P 3.2706 0.0000 0.0000 62.8165 32.2541 176.3083 8 N 4.6507 7.9809 119.1167 51.5766 42.3185 175.2465 9 R 3.9001 8.5599 127.4746 59.3502 30.4380 178.6436 10 R 3.8736 7.9905 118.0314 59.3692 29.9690 177.8886 11 K 3.8024 8.0389 118.6605 59.7775 32.1139 178.2530 12 R 3.9805 7.9716 118.3838 59.4675 29.9445 178.3900 13 A 4.0159 8.2136 120.3806 55.2771 18.2898 179.8695 14 K 3.9923 8.2702 115.9504 59.3273 32.0655 179.3496 15 T 4.1999 7.8402 115.1844 65.6943 68.9896 175.5586 16 H 4.8350 7.8850 113.8685 55.1928 29.5555 174.5615 17 G 3.9530 7.9863 110.4829 45.1875 0.0000 174.9330 18 F 4.0447 8.9100 120.0701 61.4228 39.3848 177.2392 19 R 3.9721 8.2245 117.0669 58.9641 28.9506 178.6821 20 A 3.9345 7.9479 120.1010 55.4376 18.4009 179.8438 21 R 3.9756 8.2639 116.4173 59.1625 29.7572 179.1579 22 M 3.9269 7.3686 118.2592 57.6375 32.1522 178.2794 23 R 3.9758 7.6187 115.4661 58.5304 30.1968 177.0549 24 T 4.3514 6.8354 111.3699 59.6512 68.7673 173.3790 25 P 4.3333 0.0000 0.0000 66.2240 30.9691 178.9658 26 G 3.7744 8.1322 104.0829 47.3339 0.0000 175.3885 27 G 3.8108 7.7518 108.7233 46.9881 0.0000 175.7376 28 R 3.8698 7.9367 120.5436 59.2340 30.0153 179.2543 29 K 3.9429 8.0836 118.0159 59.3180 31.8671 179.2836 30 V 3.5553 7.8079 118.6021 66.0398 31.3737 177.6998 31 L 3.9467 7.9462 117.9509 58.0894 41.4107 179.1855 32 K 3.8737 8.2614 119.3116 59.6473 32.0529 178.5448 33 R 3.9197 8.3273 118.2131 59.7115 30.1704 179.0373 34 R 3.9420 8.2711 117.6394 59.4667 30.1141 179.1595 35 R 3.9129 8.3116 118.4470 59.5916 29.9573 178.4390 36 Q 4.0361 8.2525 118.2718 58.8032 29.0535 177.6403 37 K 4.1956 8.2561 120.4053 57.1044 32.2870 177.2006 38 G 3.9753 7.9395 106.6096 45.6905 0.0000 173.7103 39 R 4.1256 8.1031 118.7752 55.5812 30.5718 178.4732 40 W 4.3175 8.9268 121.9734 58.8614 28.9727 176.3401 41 R 4.6102 7.6388 114.4096 54.1914 31.3053 176.1718 42 L 4.2240 8.6402 123.3794 56.7525 42.1435 177.5886 43 T 4.7356 7.3142 115.0336 60.5192 72.5280 171.7797 44 P 4.1045 0.0000 0.0000 63.1647 31.2473 175.8333 45 A 4.1177 8.5720 126.6407 51.9226 18.8175 176.8950 46 V 4.2861 8.2148 122.1846 61.9633 34.2300 172.6933 47 R 4.5523 8.5055 124.5198 53.6875 30.9875 176.1040 48 K 3.7139 8.7474 124.0565 57.5724 32.9196 177.3126 *49 R 4.1254 8.3096 115.8189 56.5280 30.0213 174.5723 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 4.42 0.00 2.03 2.10 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 2.51 2.54 0.00 2 K 8.41 3.87 0.00 1.80 1.72 0.00 1.76 0.00 0.00 1.70 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.42 1.52 7.81 3 R 8.40 4.50 0.00 1.90 1.94 0.00 3.46 0.00 0.00 3.18 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.58 0.00 4 T 8.48 3.88 4.31 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 5 W 8.14 4.80 0.00 3.33 3.04 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 6 Q 7.63 4.19 0.00 1.82 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.73 6.54 0.00 0.00 0.00 0.00 0.00 2.17 2.20 0.00 7 P 0.00 3.27 0.00 1.88 1.99 0.00 3.41 0.00 0.00 3.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.53 0.00 8 N 7.98 4.65 0.00 2.59 2.45 0.00 0.00 7.24 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 8.56 3.90 0.00 1.90 1.97 0.00 3.21 0.00 0.00 3.28 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.68 0.00 10 R 7.99 3.87 0.00 1.87 1.92 0.00 3.18 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.70 0.00 11 K 8.04 3.80 0.00 1.86 1.95 0.00 1.66 0.00 0.00 1.72 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 R 7.97 3.98 0.00 2.21 2.13 0.00 3.52 0.00 0.00 3.35 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.90 0.00 13 A 8.21 4.02 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 14 K 8.27 3.99 0.00 1.71 1.89 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.70 1.59 7.81 15 T 7.84 4.20 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 0.97 0.00 0.00 16 H 7.88 4.84 0.00 3.18 3.31 0.00 5.66 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 7.99 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 18 F 8.91 4.04 0.00 3.18 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 19 R 8.22 3.97 0.00 1.95 2.01 0.00 3.26 0.00 0.00 3.40 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.86 0.00 20 A 7.95 3.93 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 21 R 8.26 3.98 0.00 1.72 1.87 0.00 3.26 0.00 0.00 3.16 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.80 0.00 22 M 7.37 3.93 0.00 1.88 2.11 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 1.93 1.82 0.00 23 R 7.62 3.98 0.00 1.97 2.06 0.00 3.04 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 1.88 1.72 0.00 24 T 6.84 4.35 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 1.20 0.00 0.00 25 P 0.00 4.33 0.00 2.29 2.29 0.00 3.74 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 8.13 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.75 3.81 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 0.00 0.00 0.00 0.00 0.00 0.00 28 R 7.94 3.87 0.00 2.06 1.97 0.00 3.10 0.00 0.00 3.12 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.89 0.00 29 K 8.08 3.94 0.00 1.96 1.85 0.00 1.69 0.00 0.00 1.57 0.00 0.00 2.91 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.59 1.58 7.81 30 V 7.81 3.56 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.93 0.00 0.00 31 L 7.95 3.95 0.00 1.87 1.75 0.49 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.26 3.87 0.00 1.89 2.00 0.00 1.66 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.50 7.81 33 R 8.33 3.92 0.00 1.97 1.99 0.00 3.20 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 2.00 0.00 34 R 8.27 3.94 0.00 1.87 2.03 0.00 3.14 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 1.67 1.74 0.00 35 R 8.31 3.91 0.00 2.13 1.95 0.00 3.14 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 1.67 1.70 0.00 36 Q 8.25 4.04 0.00 2.19 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.81 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 37 K 8.26 4.20 0.00 1.84 1.98 0.00 1.85 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.45 7.81 38 G 7.94 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 39 R 8.10 4.13 0.00 1.93 1.93 0.00 3.28 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 1.67 1.77 0.00 40 W 8.93 4.32 0.00 3.28 3.22 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 0.00 41 R 7.64 4.61 0.00 1.98 2.01 0.00 3.18 0.00 0.00 3.24 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.65 0.00 42 L 8.64 4.22 0.00 1.78 1.84 1.07 0.94 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 43 T 7.31 4.74 4.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 44 P 0.00 4.10 0.00 2.23 2.12 0.00 3.94 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.07 0.00 45 A 8.57 4.12 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.21 4.29 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 1.02 0.00 0.00 47 R 8.51 4.55 0.00 1.95 1.92 0.00 3.14 0.00 0.00 3.29 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.61 0.00 48 K 8.75 3.71 0.00 1.89 1.93 0.00 1.63 0.00 0.00 1.75 0.00 0.00 3.07 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.43 1.43 7.81 *49 R 8.31 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.