NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4241 8.3049 118.1956 54.5849 32.1815 175.0724 2 K 3.7964 8.5996 123.7144 56.1326 32.7225 174.4715 3 R 4.7938 7.9654 118.8602 54.1343 34.3395 176.6904 4 T 3.7617 8.6802 110.9453 64.4259 68.5459 173.5227 5 W 4.9279 7.8384 131.4479 56.6247 30.2345 175.9587 6 Q 4.3246 7.5998 126.6626 52.8026 28.2099 173.4473 7 P 2.9700 0.0000 0.0000 62.3623 31.8592 176.0529 8 N 4.7134 8.1862 119.5444 51.4628 41.1185 173.6725 9 R 3.8034 8.1906 124.9369 59.6819 30.4405 178.3071 10 R 3.7769 7.9363 115.7460 60.1923 30.1380 179.6081 11 K 3.8602 8.1004 111.1291 57.1784 33.7270 178.2622 12 R 4.1089 6.8920 118.0508 59.5673 31.0005 177.5059 13 A 4.0770 7.9725 120.2356 55.0792 18.1506 179.4774 14 K 4.0799 8.3320 115.9820 58.4318 32.4566 178.5483 15 T 4.4370 8.2055 114.8240 63.3500 68.8132 174.6492 16 H 4.6282 7.8176 115.5805 54.7118 34.5119 175.1435 17 G 4.3161 7.8491 109.5099 43.9092 0.0000 173.9086 18 F 4.1832 9.0180 127.4799 60.9268 39.1052 177.6177 19 R 3.9811 8.4527 116.1112 59.6181 29.9385 177.8838 20 A 4.0887 8.4344 120.8877 55.0803 18.4285 179.6500 21 R 3.5771 8.0305 115.7132 59.5764 29.8795 178.7429 22 M 4.0687 7.3162 117.4631 57.1283 32.3767 176.5126 23 R 4.4117 8.3673 118.1871 55.7933 30.8533 176.5178 24 T 4.5169 7.4076 111.1750 60.3460 70.3873 171.9335 25 P 4.6364 0.0000 0.0000 63.5763 31.5084 176.5535 26 G 3.9250 7.9258 107.2669 46.9789 0.0000 175.4034 27 G 3.6669 9.0132 109.6829 47.0814 0.0000 175.6004 28 R 3.6583 8.1629 121.2112 59.0629 29.9211 178.5711 29 K 4.2574 7.6549 114.7934 57.6072 32.5897 178.3739 30 V 4.0016 8.5858 119.8095 64.0116 31.6686 177.3628 31 L 4.0621 7.5909 118.6602 57.3751 41.7542 178.6134 32 K 3.8738 7.5631 118.6451 59.0031 32.3801 177.6069 33 R 4.4092 7.6933 116.4837 58.2317 30.5555 178.1848 34 R 3.9217 7.6819 117.2202 59.3702 30.0764 179.3353 35 R 3.9728 8.3680 118.0094 59.3241 29.8972 178.7062 36 Q 3.9038 8.0193 117.2308 59.2566 29.2764 177.7428 37 K 4.0715 8.4255 120.0408 56.8562 32.6356 173.3954 38 G 3.7858 7.9040 111.5535 45.1918 0.0000 172.7639 39 R 4.6031 7.9557 123.8390 53.8913 33.7662 176.2555 40 W 4.8732 8.4753 118.1713 57.7298 29.6987 177.0200 41 R 4.7706 7.7141 116.8656 54.8643 33.6305 174.3961 42 L 4.4522 8.7645 121.3846 55.5753 43.4147 176.3733 43 T 4.3741 7.4693 115.7740 60.9313 69.1049 170.2473 44 P 4.3233 0.0000 0.0000 62.4248 30.6584 175.5148 45 A 3.9600 7.6022 126.1942 50.1556 20.5467 176.7666 46 V 4.4666 7.8013 118.0295 61.9100 34.5253 173.2722 47 R 4.7765 8.2538 122.4072 54.7087 32.6064 174.5943 48 K 4.2153 8.1478 118.6597 57.2684 34.6907 176.3735 *49 R 4.1254 8.5199 116.9175 57.0071 30.0213 170.9430 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 2.15 2.18 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 2.47 2.58 0.00 2 K 8.60 3.80 0.00 1.85 1.84 0.00 1.68 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.45 1.52 7.81 3 R 7.97 4.79 0.00 1.86 1.84 0.00 3.36 0.00 0.00 3.42 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.55 0.00 4 T 8.68 3.76 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 7.84 4.93 0.00 3.28 3.07 0.00 0.00 0.00 0.00 0.00 0.00 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 7.60 4.32 0.00 1.86 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.48 0.00 0.00 0.00 0.00 0.00 2.18 2.17 0.00 7 P 0.00 2.97 0.00 1.94 1.63 0.00 3.22 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.74 0.00 8 N 8.19 4.71 0.00 2.58 2.55 0.00 0.00 7.20 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 8.19 3.80 0.00 1.87 1.88 0.00 3.39 0.00 0.00 3.28 7.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.59 0.00 10 R 7.94 3.78 0.00 1.87 1.87 0.00 3.21 0.00 0.00 3.27 7.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.73 0.00 11 K 8.10 3.86 0.00 2.09 1.70 0.00 1.71 0.00 0.00 1.75 0.00 0.00 3.08 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.52 1.68 7.81 12 R 6.89 4.11 0.00 2.16 2.13 0.00 3.43 0.00 0.00 3.31 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.91 0.00 13 A 7.97 4.08 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.33 4.08 0.00 1.85 1.89 0.00 1.72 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.47 1.63 7.81 15 T 8.21 4.44 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 1.04 0.00 0.00 16 H 7.82 4.63 0.00 3.25 3.29 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 7.85 4.32 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 0.00 18 F 9.02 4.18 0.00 3.17 3.03 0.00 0.00 0.00 0.00 0.00 0.00 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 8.45 3.98 0.00 2.02 2.06 0.00 3.36 0.00 0.00 3.28 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.79 0.00 20 A 8.43 4.09 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 21 R 8.03 3.58 0.00 1.75 1.96 0.00 3.13 0.00 0.00 3.33 7.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.77 0.00 22 M 7.32 4.07 0.00 1.77 2.08 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 1.83 0.00 23 R 8.37 4.41 0.00 1.73 1.92 0.00 3.17 0.00 0.00 3.14 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.78 0.00 24 T 7.41 4.52 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 1.26 0.00 0.00 25 P 0.00 4.64 0.00 2.20 2.12 0.00 3.74 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 1.95 0.00 26 G 7.93 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 27 G 9.01 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 R 8.16 3.66 0.00 1.92 1.99 0.00 3.09 0.00 0.00 3.12 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.83 0.00 29 K 7.65 4.26 0.00 1.92 1.84 0.00 1.70 0.00 0.00 1.62 0.00 0.00 3.01 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.57 7.81 30 V 8.59 4.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 1.01 0.00 0.00 31 L 7.59 4.06 0.00 1.88 1.67 0.76 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.56 3.87 0.00 1.78 1.88 0.00 1.77 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.47 1.53 7.81 33 R 7.69 4.41 0.00 1.87 1.92 0.00 3.19 0.00 0.00 3.33 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.81 0.00 34 R 7.68 3.92 0.00 2.01 2.02 0.00 3.42 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.84 0.00 35 R 8.37 3.97 0.00 1.85 2.01 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 1.71 1.78 0.00 36 Q 8.02 3.90 0.00 2.20 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.97 0.00 0.00 0.00 0.00 0.00 2.35 2.43 0.00 37 K 8.43 4.07 0.00 1.69 2.17 0.00 1.79 0.00 0.00 1.68 0.00 0.00 3.10 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.43 1.50 7.81 38 G 7.90 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 39 R 7.96 4.60 0.00 1.98 1.77 0.00 3.22 0.00 0.00 3.11 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.68 0.00 40 W 8.48 4.87 0.00 3.35 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 41 R 7.71 4.77 0.00 1.77 1.83 0.00 3.33 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.82 0.00 42 L 8.76 4.45 0.00 1.75 1.79 1.05 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.47 4.37 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 1.35 0.00 0.00 44 P 0.00 4.32 0.00 2.05 2.06 0.00 3.75 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.13 0.00 45 A 7.60 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 46 V 7.80 4.47 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 0.80 0.00 0.00 1.06 0.00 0.00 47 R 8.25 4.78 0.00 1.90 1.83 0.00 3.14 0.00 0.00 3.29 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.61 0.00 48 K 8.15 4.22 0.00 1.84 1.83 0.00 1.61 0.00 0.00 1.75 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.31 1.41 7.81 *49 R 8.52 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.