NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 A 4.1824 8.3645 123.5821 52.0832 18.8764 175.9334 4 Q 3.9362 8.0601 116.9720 53.9539 27.0585 176.0573 5 K 4.4283 8.4182 128.1788 54.0292 34.2728 175.4501 6 S 4.8919 8.2778 115.7128 59.7418 67.2440 170.8541 *7 F 4.2779 8.9930 129.8050 62.8046 37.2798 178.1521 8 R 4.1729 8.0448 123.4235 62.0770 29.2923 180.6612 9 I 4.0762 7.7729 121.8039 64.6039 35.7657 179.2687 10 K 4.5176 9.2852 127.4600 58.8288 31.2936 185.0000 11 Q 4.0041 8.5186 122.1434 60.3863 28.8131 182.7323 12 K 4.2013 7.8619 128.2021 60.4908 31.3523 181.3739 13 M 4.1734 7.9756 121.8374 59.8753 31.1925 180.2968 14 A 4.3295 8.4875 124.7610 55.5338 18.4414 180.6257 15 K 3.9329 8.2921 121.9591 59.6765 31.5836 181.3409 16 A 4.2416 7.9750 123.9835 56.0781 18.4323 180.1003 17 K 4.0341 7.9242 123.0385 60.4076 31.5306 181.5225 18 K 4.0785 8.1064 127.0739 60.0501 32.0290 180.8905 19 Q 4.9197 8.1791 121.5959 57.3372 28.2937 178.6693 20 N 4.9029 8.9189 119.4325 54.2275 37.3453 179.6592 21 R 4.6605 7.5097 119.1493 55.1359 31.3062 179.0921 22 P 4.4647 0.0000 0.0000 61.9754 31.3958 176.7354 23 L 3.8750 8.5465 120.2681 55.1060 41.0475 177.4557 24 P 4.5793 0.0000 0.0000 62.4206 30.9711 174.6786 25 Q 4.5240 8.4584 113.8594 56.9015 30.2311 175.9279 *26 W 4.1172 7.9671 119.1573 59.6168 28.9849 183.7591 27 I 3.2269 7.3647 117.6635 63.3730 36.0940 180.6607 28 R 4.1130 7.5288 119.6903 59.1724 29.2025 180.6839 29 L 4.8220 8.8018 117.3137 54.7004 42.3547 182.5081 30 R 3.9612 8.0896 121.3597 58.5902 29.6845 181.6983 31 T 4.5176 8.4816 119.4679 59.7468 65.9608 168.7876 32 N 4.7549 7.5499 129.0164 51.9688 45.7800 175.9154 33 N 4.1162 8.2021 124.1792 51.0755 44.0449 176.9871 34 T 3.5985 9.8240 114.2353 60.3691 67.5474 173.0878 35 I 3.1100 7.7014 122.7497 60.6013 34.9103 178.0080 36 R 4.3147 8.4619 124.3361 56.1399 30.6227 170.7742 *37 Y 3.7527 8.4428 124.3727 57.9082 36.4984 170.7262 38 N 4.2109 8.8714 121.9030 52.8954 37.8410 174.2359 39 A 3.5448 8.2872 121.4794 53.2555 17.9580 177.5035 40 K 4.4428 9.1407 119.4011 53.6244 32.4882 181.0225 41 R 4.5844 8.1496 125.5322 53.4452 30.4108 172.6159 42 R 4.1946 8.3608 124.1580 56.6594 30.1408 176.8432 43 N 4.9070 8.5831 121.5000 55.2064 39.5083 174.3865 *44 W 3.8620 7.7882 118.9121 57.5955 25.2729 178.9601 45 R 5.5950 6.3687 133.1022 57.8092 33.1901 177.3660 46 R 4.2206 7.7126 115.5271 58.2327 30.2347 184.1077 47 T 4.2709 8.7440 112.7688 61.7321 70.2520 176.0876 48 K 4.8690 8.0844 121.6308 54.9201 35.8892 175.9922 49 M 4.3285 8.9506 117.6658 57.7469 31.7931 177.6478 50 N 4.4476 7.7710 112.1338 53.3089 37.7165 170.1044 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 A 8.36 4.18 1.28 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 0.00 0.00 0.00 0.00 0.00 0.00 4 Q 8.06 3.94 0.00 2.17 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.65 6.91 0.00 0.00 0.00 0.00 0.00 2.28 1.99 0.00 5 K 8.42 4.43 0.00 1.77 1.68 0.00 1.72 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.66 0.00 0.00 0.00 0.00 1.36 1.00 7.81 6 S 8.28 4.89 0.00 3.66 3.68 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.99 4.28 0.00 2.27 2.36 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 0.00 8 R 8.04 4.17 0.00 1.81 1.99 0.00 3.21 0.00 0.00 3.37 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.32 0.00 9 I 7.77 4.08 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 1.50 0.55 0.91 0.00 0.00 10 K 9.29 4.52 0.00 1.72 1.69 0.00 1.81 0.00 0.00 1.68 0.00 0.00 2.89 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.37 1.32 7.81 11 Q 8.52 4.00 0.00 2.07 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.89 6.76 0.00 0.00 0.00 0.00 0.00 2.30 2.31 0.00 12 K 7.86 4.20 0.00 1.75 1.85 0.00 1.81 0.00 0.00 1.68 0.00 0.00 3.02 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.38 1.33 7.81 13 M 7.98 4.17 0.00 2.03 2.14 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.47 0.00 14 A 8.49 4.33 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 15 K 8.29 3.93 0.00 1.78 1.83 0.00 1.86 0.00 0.00 1.65 0.00 0.00 2.90 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.37 1.33 7.81 16 A 7.97 4.24 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.92 4.03 0.00 1.82 1.80 0.00 1.85 0.00 0.00 1.68 0.00 0.00 2.97 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.38 1.33 7.81 18 K 8.11 4.08 0.00 1.85 1.80 0.00 1.75 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.40 1.37 7.81 19 Q 8.18 4.92 0.00 2.04 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 7.03 0.00 0.00 0.00 0.00 0.00 2.20 2.21 0.00 20 N 8.92 4.90 0.00 2.63 2.71 0.00 0.00 6.69 7.54 0.00 0.00 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 7.51 4.66 0.00 1.85 1.72 0.00 3.25 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 1.50 1.42 0.00 22 P 0.00 4.46 0.00 2.08 1.87 0.00 3.76 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 1.94 1.59 0.00 23 L 8.55 3.88 0.00 1.65 1.54 0.92 0.82 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 24 P 0.00 4.58 0.00 2.08 1.90 0.00 3.65 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 1.94 1.60 0.00 25 Q 8.46 4.52 0.00 1.91 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.24 1.88 0.00 *26 W 7.97 4.12 0.00 2.41 2.21 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 27 I 7.36 3.23 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 0.51 0.91 0.00 0.00 28 R 7.53 4.11 0.00 1.86 1.90 0.00 3.18 0.00 0.00 3.26 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.46 0.00 29 L 8.80 4.82 0.00 1.50 1.49 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 30 R 8.09 3.96 0.00 1.75 1.88 0.00 3.24 0.00 0.00 3.20 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.47 0.00 31 T 8.48 4.52 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 32 N 7.55 4.75 0.00 2.67 2.66 0.00 0.00 6.73 7.99 0.00 0.00 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 N 8.20 4.12 0.00 2.63 2.42 0.00 0.00 7.34 7.59 0.00 0.00 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 T 9.82 3.60 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 35 I 7.70 3.11 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 0.99 0.91 0.00 0.00 36 R 8.46 4.31 0.00 1.82 1.73 0.00 3.28 0.00 0.00 3.26 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.18 0.00 *37 Y 8.44 3.75 0.00 2.51 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 38 N 8.87 4.21 0.00 2.64 2.90 0.00 0.00 6.76 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 39 A 8.29 3.54 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 40 K 9.14 4.44 0.00 1.58 1.62 0.00 1.76 0.00 0.00 1.74 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.27 1.21 7.81 41 R 8.15 4.58 0.00 1.76 1.70 0.00 3.24 0.00 0.00 3.26 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.16 0.00 42 R 8.36 4.19 0.00 1.82 1.75 0.00 3.17 0.00 0.00 3.26 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.20 0.00 43 N 8.58 4.91 0.00 2.58 2.73 0.00 0.00 7.19 7.96 0.00 0.00 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 W 7.79 3.86 0.00 2.59 2.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 R 6.37 5.60 0.00 1.90 1.88 0.00 3.18 0.00 0.00 3.26 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 1.18 0.00 46 R 7.71 4.22 0.00 1.78 1.55 0.00 3.24 0.00 0.00 3.26 7.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.40 0.00 47 T 8.74 4.27 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 48 K 8.08 4.87 0.00 1.70 1.54 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.25 0.99 7.81 49 M 8.95 4.33 0.00 2.03 1.94 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.11 0.00 50 N 7.77 4.45 0.00 2.77 2.67 0.00 0.00 6.37 7.56 0.00 0.00 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.