NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 E 4.2552 8.4293 121.4707 56.3703 30.2408 174.3323 4 T 4.5830 8.3290 115.7379 59.3390 72.2693 171.3450 5 L 4.7275 9.4542 122.3234 53.3090 44.4788 176.8292 6 C 4.8266 8.4365 120.2911 54.2632 39.9714 176.5755 7 G 3.6467 8.9315 109.4090 46.3661 0.0000 176.3581 8 A 4.0321 8.6594 123.5966 55.0399 18.0491 179.3178 9 E 3.8856 7.9536 117.3165 59.3893 29.4897 179.3703 10 L 3.8467 7.7397 119.9867 58.0415 42.1850 179.0344 11 V 3.3121 7.6746 118.0120 65.8498 31.4787 177.6764 12 D 4.2968 8.4241 118.8736 57.3362 40.5962 178.6600 13 A 3.9867 7.8639 121.1248 55.1628 18.3839 179.7243 14 L 3.6579 7.5924 117.4129 57.9268 41.4375 179.7887 15 Q 4.1182 8.0347 118.2857 58.7126 28.3566 178.7658 16 F 4.0311 8.0200 120.9426 61.3466 39.6178 177.2641 17 V 3.6228 7.9401 116.8496 65.9825 31.6613 176.8498 18 C 4.4371 8.8695 115.9339 55.6266 40.3703 175.4868 19 G 3.5484 7.9863 108.2286 47.0868 0.0000 175.3503 20 D 4.7034 8.8256 124.4528 54.1982 41.2948 177.3144 21 R 3.8606 7.7917 119.1672 57.2957 30.3636 177.8980 22 G 3.9826 9.6520 102.3927 45.3253 0.0000 171.4286 23 F 4.8371 7.0009 112.3009 55.4167 40.9280 172.7163 24 Y 5.0183 8.0187 118.4858 55.3370 40.9547 176.2421 25 F 4.3714 9.0810 117.9828 58.5600 39.9092 175.8300 26 N 5.4805 8.2105 116.7912 50.9509 41.8692 174.1242 27 K 3.7911 8.9112 123.2219 55.2248 32.6061 175.2701 28 P 4.2150 0.0000 0.0000 63.2434 31.5915 176.3314 29 T 3.9259 8.3446 110.1193 61.8832 69.5570 175.6319 30 G 3.8841 7.7258 109.2969 44.5378 0.0000 172.5253 31 Y 4.2166 8.0757 116.3111 58.3762 38.5519 176.0729 32 G 4.2138 8.7754 108.4439 46.6342 0.0000 174.0376 33 S 4.4310 7.3316 112.9819 57.9027 63.2902 173.5652 34 S 4.6545 8.0359 118.4559 58.1073 63.7177 173.2585 *41 T 4.3079 7.6065 110.1100 62.0205 70.1673 171.4526 42 G 4.2484 8.7037 108.6074 44.3948 0.0000 172.9034 43 I 3.0979 8.3128 118.2816 63.6859 37.4636 178.9517 44 V 3.2608 7.5677 118.8893 65.8202 30.8874 177.5959 45 D 4.5333 7.8659 118.1621 57.4413 40.5665 178.1631 46 E 4.3034 8.0211 118.5494 58.3975 30.0450 176.9624 47 C 4.9152 8.7333 116.1737 55.7562 41.6816 174.4595 48 C 4.6026 7.5731 117.7809 57.4027 44.5188 174.8603 49 F 4.5529 7.9295 117.0370 59.6855 38.7345 175.3890 50 R 4.8101 7.5885 118.7097 54.0140 33.7503 174.0563 51 S 4.7141 8.4579 113.9907 57.2668 64.3632 172.5412 52 C 5.0680 8.4358 117.5577 53.0501 45.0130 173.5474 53 D 4.7859 8.2059 120.9249 51.8353 42.1481 176.9944 54 L 3.9100 8.3910 120.8033 58.5132 41.5878 178.7046 55 R 3.8774 8.0360 116.5056 59.7684 30.4110 178.1962 56 R 4.0909 8.3134 117.6445 59.0249 30.0588 178.7237 57 L 4.0678 8.0469 120.2006 58.2969 42.2098 178.6720 58 E 4.0764 8.5115 118.7015 58.7957 29.3157 178.0707 59 M 4.2242 7.6742 116.9682 57.4086 32.2179 176.7838 60 Y 4.3471 7.8456 116.5811 57.2044 38.4365 174.0842 61 C 4.7803 7.4253 118.3598 56.2832 41.0479 173.7297 62 A 4.5456 8.6276 125.5211 50.3903 18.9692 175.3600 63 P 4.5218 0.0000 0.0000 62.2395 32.7698 176.6932 64 L 4.1679 8.2716 119.0697 55.1935 41.6562 177.2206 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 3 E 8.43 4.26 0.00 1.92 1.95 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 2.17 2.35 0.00 4 T 8.33 4.58 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 5 L 9.45 4.73 0.00 1.51 1.52 0.86 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 6 C 8.44 4.83 0.00 2.81 2.90 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.93 3.65 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 A 8.66 4.03 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 9 E 7.95 3.89 0.00 2.14 1.97 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 2.30 2.29 0.00 10 L 7.74 3.85 0.00 1.72 1.83 0.74 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 11 V 7.67 3.31 2.22 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 1.17 0.00 0.00 1.13 0.00 0.00 12 D 8.42 4.30 0.00 2.82 2.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 A 7.86 3.99 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 14 L 7.59 3.66 0.00 0.74 0.45 0.16 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 15 Q 8.03 4.12 0.00 2.22 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.83 0.00 0.00 0.00 0.00 0.00 2.56 2.59 0.00 16 F 8.02 4.03 0.00 3.06 3.21 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.94 3.62 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 0.86 0.00 0.00 1.06 0.00 0.00 18 C 8.87 4.44 0.00 3.09 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 19 G 7.99 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.83 4.70 0.00 2.66 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 7.79 3.86 0.00 1.95 2.13 0.00 3.34 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 1.65 1.56 0.00 22 G 9.65 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 23 F 7.00 4.84 0.00 2.97 2.81 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 24 Y 8.02 5.02 0.00 3.29 3.11 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 25 F 9.08 4.37 0.00 3.27 3.21 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.21 5.48 0.00 2.73 2.76 0.00 0.00 6.95 7.61 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 27 K 8.91 3.79 0.00 1.69 1.66 0.00 1.63 0.00 0.00 1.61 0.00 0.00 2.38 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.38 1.34 7.81 28 P 0.00 4.22 0.00 1.98 1.80 0.00 2.95 0.00 0.00 2.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.51 0.00 29 T 8.34 3.93 4.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.00 0.00 30 G 7.73 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 Y 8.08 4.22 0.00 3.11 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 G 8.78 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 S 7.33 4.43 0.00 4.14 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 S 8.04 4.65 0.00 3.84 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 *41 T 7.61 4.31 4.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 42 G 8.70 4.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 I 8.31 3.10 0.56 0.00 0.00 0.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.61 0.61 0.00 0.00 44 V 7.57 3.26 1.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.00 0.90 0.00 0.00 45 D 7.87 4.53 0.00 2.95 2.84 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 46 E 8.02 4.30 0.00 2.08 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 2.39 2.41 0.00 47 C 8.73 4.92 0.00 2.88 2.97 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 48 C 7.57 4.60 0.00 2.94 2.84 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 49 F 7.93 4.55 0.00 3.25 2.98 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 50 R 7.59 4.81 0.00 2.21 1.83 0.00 3.18 0.00 0.00 3.27 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.76 0.00 51 S 8.46 4.71 0.00 3.98 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 C 8.44 5.07 0.00 3.08 3.32 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 53 D 8.21 4.79 0.00 2.97 2.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 8.39 3.91 0.00 1.78 1.74 0.95 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 55 R 8.04 3.88 0.00 1.84 2.07 0.00 3.30 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.74 0.00 56 R 8.31 4.09 0.00 2.07 2.17 0.00 3.37 0.00 0.00 3.11 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.82 0.00 57 L 8.05 4.07 0.00 1.78 1.87 0.81 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 58 E 8.51 4.08 0.00 2.16 1.92 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 2.28 2.32 0.00 59 M 7.67 4.22 0.00 1.84 2.13 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.78 2.52 0.00 60 Y 7.85 4.35 0.00 3.13 3.08 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 61 C 7.43 4.78 0.00 2.88 2.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 A 8.63 4.55 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 63 P 0.00 4.52 0.00 2.12 2.11 0.00 3.92 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.06 0.00 64 L 8.27 4.17 0.00 1.64 1.62 0.91 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.