NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4464 8.4045 118.7933 52.6253 31.6456 176.0999 2 K 4.2543 8.1736 124.7879 55.9966 35.9393 174.5240 3 E 3.6459 8.2381 117.7046 56.4596 30.2981 174.1455 4 G 4.0965 8.6196 109.2649 48.7827 0.0000 176.0437 5 I 4.0044 7.8988 121.1878 62.9258 36.4390 180.3085 *6 H 4.6249 7.1042 117.5954 54.3802 27.0505 174.3201 7 P 5.1450 0.0000 0.0000 63.7567 36.9287 171.5983 8 K 4.2977 7.4394 119.0690 56.5788 37.4727 174.1831 9 L 4.3641 8.1243 120.9105 53.6467 49.8100 174.4155 10 V 3.6143 8.9183 119.0834 61.6076 30.9567 173.9442 11 P 5.0394 0.0000 0.0000 61.7230 33.8811 178.2453 12 A 4.6380 8.3378 123.0783 54.0355 19.5181 179.4599 13 R 4.4827 9.4026 120.8793 58.9946 29.7110 180.7610 14 I 3.8897 9.2494 111.3316 62.1602 36.0398 180.1969 15 I 4.2144 7.7580 122.1675 62.1437 33.8019 179.5562 16 C 3.2338 7.8248 113.0781 58.7406 41.1389 177.8957 17 G 3.8538 8.6404 111.8633 46.5196 0.0000 176.4828 18 C 4.5602 7.7791 114.9757 54.7940 40.6139 176.7861 19 G 3.8447 7.9718 115.4654 46.7409 0.0000 173.8805 20 N 4.4867 8.2172 122.8374 54.9355 38.1159 178.0133 21 V 3.8391 7.8005 115.6159 63.8674 31.9018 183.1988 22 I 3.8673 7.6689 118.8389 63.9345 35.5172 182.4908 23 E 5.2393 7.9236 126.1895 55.8555 33.1697 180.8571 24 T 4.7078 7.5079 119.5707 61.4898 72.3018 173.0206 *25 Y 4.7571 7.9574 129.2393 56.7076 35.6226 174.9377 26 S 4.7934 8.6615 114.1704 60.2316 63.7890 174.7522 27 T 3.8222 8.3805 118.8966 63.5686 66.7574 179.8753 28 K 4.3777 9.1826 124.7942 54.4269 34.1787 176.9418 29 P 4.2057 0.0000 0.0000 64.6864 27.8223 173.8268 30 E 3.9754 8.4361 117.7234 59.0957 29.7798 180.3665 31 I 3.6032 8.2321 116.5647 62.3885 34.8318 180.1631 *32 Y 4.6800 7.4847 125.1920 58.5324 37.3773 181.4608 33 V 4.6976 8.5615 117.7534 61.1817 35.1259 175.3193 34 E 4.8014 8.0148 120.5936 55.8493 30.0360 180.3517 35 V 3.7312 8.9971 117.9050 64.8638 33.1661 177.0273 36 C 4.4413 8.3366 119.8069 54.8101 42.5286 174.5311 37 S 4.4031 8.7452 128.2767 60.4275 66.6794 180.1582 38 K 4.6346 9.4276 122.1368 54.6277 34.6300 178.8692 39 C 4.3604 8.8702 115.2774 58.5848 40.5277 169.6908 *40 H 4.0997 8.2553 128.2386 53.7126 26.5237 174.4912 41 P 4.7386 0.0000 0.0000 61.3699 32.2417 172.2438 *42 F 4.2674 9.1206 128.2679 57.5651 36.5710 175.6891 *43 Y 4.1933 7.9488 119.8139 59.2925 36.7413 178.8118 44 T 4.4646 7.3670 108.9083 58.8286 68.7696 177.3679 45 G 3.9764 8.3705 116.3694 44.3304 0.0000 170.8396 46 Q 4.4224 8.5690 125.4158 54.6723 28.1175 174.8733 47 Q 4.1014 7.5487 118.0028 59.2363 29.4648 184.8270 48 R 4.6366 7.2459 123.2624 55.6789 30.7779 178.8143 *49 F 4.5705 8.4838 119.4808 58.0326 41.7519 173.8959 *50 V 3.9936 8.1708 114.5187 62.5819 32.1236 173.2652 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 8.40 4.45 0.00 2.05 1.98 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.11 0.00 2 K 8.17 4.25 0.00 1.76 1.69 0.00 1.86 0.00 0.00 1.84 0.00 0.00 2.91 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.19 1.07 7.81 3 E 8.24 3.65 0.00 1.96 1.98 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 2.25 1.86 0.00 4 G 8.62 4.10 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 0.00 0.00 0.00 5 I 7.90 4.00 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.76 0.91 0.00 0.00 *6 H 7.10 4.62 0.00 2.97 2.90 0.00 7.16 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 P 0.00 5.15 0.00 2.02 1.89 0.00 3.81 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.58 0.00 8 K 7.44 4.30 0.00 1.77 1.65 0.00 1.81 0.00 0.00 1.74 0.00 0.00 2.75 0.00 0.00 2.64 0.00 0.00 0.00 0.00 1.11 0.77 7.81 9 L 8.12 4.36 0.00 1.51 1.39 0.92 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 10 V 8.92 3.61 2.08 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 0.82 0.00 0.00 0.93 0.00 0.00 11 P 0.00 5.04 0.00 1.92 1.97 0.00 3.70 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.55 0.00 12 A 8.34 4.64 1.34 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 0.00 0.00 0.00 13 R 9.40 4.48 0.00 1.64 1.39 0.00 3.27 0.00 0.00 3.20 7.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.40 0.00 14 I 9.25 3.89 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.10 0.91 0.00 0.00 15 I 7.76 4.21 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 1.10 0.91 0.00 0.00 16 C 7.82 3.23 0.00 2.73 2.79 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 17 G 8.64 3.85 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 0.00 0.00 0.00 18 C 7.78 4.56 0.00 2.75 2.95 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 19 G 7.97 3.84 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 0.00 0.00 0.00 20 N 8.22 4.49 0.00 2.66 2.83 0.00 0.00 6.88 7.67 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 21 V 7.80 3.84 2.08 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 0.86 0.00 0.00 0.93 0.00 0.00 22 I 7.67 3.87 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 1.10 0.91 0.00 0.00 23 E 7.92 5.24 0.00 1.96 1.84 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 2.01 1.91 0.00 24 T 7.51 4.71 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 *25 Y 7.96 4.76 0.00 2.32 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 26 S 8.66 4.79 0.00 3.62 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 27 T 8.38 3.82 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 28 K 9.18 4.38 0.00 1.77 1.65 0.00 1.93 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.33 0.99 7.81 29 P 0.00 4.21 0.00 2.11 2.08 0.00 3.72 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.56 0.00 30 E 8.44 3.98 0.00 1.98 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 2.24 1.90 0.00 31 I 8.23 3.60 1.87 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.95 0.91 0.00 0.00 *32 Y 7.48 4.68 0.00 2.28 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 33 V 8.56 4.70 2.08 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 0.90 0.00 0.00 0.93 0.00 0.00 34 E 8.01 4.80 0.00 1.92 1.12 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 2.11 1.83 0.00 35 V 9.00 3.73 2.08 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 0.86 0.00 0.00 0.93 0.00 0.00 36 C 8.34 4.44 0.00 2.80 2.30 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 37 S 8.75 4.40 0.00 3.56 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 38 K 9.43 4.63 0.00 1.74 1.61 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.80 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.26 0.97 7.81 39 C 8.87 4.36 0.00 2.72 3.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *40 H 8.26 4.10 0.00 3.10 3.03 0.00 7.16 0.00 0.00 0.00 0.00 7.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 P 0.00 4.74 0.00 2.08 1.85 0.00 3.79 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.57 0.00 *42 F 9.12 4.27 0.00 2.38 2.46 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.95 4.19 0.00 2.32 2.25 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 44 T 7.37 4.46 4.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 45 G 8.37 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 46 Q 8.57 4.42 0.00 2.07 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 7.01 0.00 0.00 0.00 0.00 0.00 2.20 1.90 0.00 47 Q 7.55 4.10 0.00 2.06 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.75 0.00 0.00 0.00 0.00 0.00 2.28 1.94 0.00 48 R 7.25 4.64 0.00 1.75 1.13 0.00 3.26 0.00 0.00 3.26 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.17 0.00 *49 F 8.48 4.57 0.00 2.24 2.05 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.17 3.99 2.08 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 0.82 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.