NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 R 4.5223 8.0976 117.4339 56.3135 31.5743 173.8799 2 I 4.3670 8.2157 112.7323 59.0203 38.9431 172.8632 3 H 4.4254 8.5796 120.5744 57.1136 31.6796 176.0529 4 M 4.1836 7.0781 127.4008 53.5296 33.3462 174.9647 5 V 4.0356 7.4657 118.9384 59.2998 35.1847 175.9253 6 Y 4.4866 8.4717 119.5744 59.2713 37.8394 178.1757 7 S 4.7165 8.8125 121.4341 59.2887 62.6605 173.4545 8 K 4.1724 9.0289 116.3899 58.6474 32.0659 178.0001 9 R 4.2607 7.8530 113.7884 57.0377 30.4224 177.5356 *11 G 4.1109 7.8844 106.9804 44.8115 0.0000 174.0483 12 K 4.5865 7.3831 120.4624 53.3483 33.5828 175.3995 13 P 4.9711 0.0000 0.0000 62.4019 30.8942 181.3647 14 R 3.6121 9.2104 114.8144 58.9689 28.6117 177.3468 15 G 3.7917 7.8852 104.7229 46.9158 0.0000 173.6059 16 Y 3.9776 7.9605 117.9506 60.9426 37.6091 177.6786 17 A 4.7646 7.7818 125.2699 50.2726 17.5217 177.0692 18 F 4.0352 8.4619 123.6155 60.7750 40.3129 176.8267 19 I 3.8976 8.2784 120.6605 64.6701 36.8840 176.9219 20 E 4.1422 8.2077 117.7430 58.7732 29.6566 176.5833 21 Y 4.2772 7.7846 119.3275 57.3193 38.0315 174.4701 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 R 8.10 4.52 0.00 1.94 2.18 0.00 2.94 0.00 0.00 3.37 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.70 0.00 2 I 8.22 4.37 1.78 0.00 0.00 0.75 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 0.49 0.95 0.00 0.00 3 H 8.58 4.43 0.00 3.23 3.49 0.00 5.67 0.00 0.00 0.00 0.00 7.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 M 7.08 4.18 0.00 1.57 1.71 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.33 0.00 5 V 7.47 4.04 1.89 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 0.71 0.00 0.00 0.78 0.00 0.00 6 Y 8.47 4.49 0.00 2.99 2.32 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 7 S 8.81 4.72 0.00 3.79 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 K 9.03 4.17 0.00 1.83 1.84 0.00 1.78 0.00 0.00 1.80 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.48 1.41 7.81 9 R 7.85 4.26 0.00 1.79 1.96 0.00 3.41 0.00 0.00 3.25 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.56 0.00 *11 G 7.88 4.11 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 K 7.38 4.59 0.00 1.32 1.64 0.00 0.61 0.00 0.00 1.31 0.00 0.00 2.70 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.24 0.76 7.81 13 P 0.00 4.97 0.00 2.25 1.34 0.00 3.90 0.00 0.00 4.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.98 0.00 14 R 9.21 3.61 0.00 1.43 2.05 0.00 3.02 0.00 0.00 3.27 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.34 0.00 15 G 7.89 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.96 3.98 0.00 3.12 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 17 A 7.78 4.76 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.46 4.04 0.00 3.15 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.28 3.90 1.92 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.64 0.92 0.00 0.00 20 E 8.21 4.14 0.00 2.11 2.12 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 2.31 2.33 0.00 21 Y 7.78 4.28 0.00 2.91 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.