NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 A 4.3927 8.2644 123.5900 52.3662 19.9589 175.6834 5 H 4.8157 8.5220 118.1491 53.6035 32.8141 171.5101 6 F 4.9057 8.5109 127.2290 56.6164 43.3501 172.6390 7 F 4.1000 7.0879 127.2502 56.0010 41.7610 173.8076 8 E 3.8976 7.5553 129.2672 54.9309 28.7063 176.0327 9 G 3.7890 8.3767 116.4637 47.9958 0.0000 173.0178 10 T 3.8404 7.8440 116.7868 64.0460 68.6589 173.6018 11 E 4.4755 8.5705 125.8402 55.1693 31.1160 175.5251 12 K 4.5224 8.2925 120.1599 54.6747 33.8026 175.9306 13 L 4.6906 8.3896 124.4529 52.9060 44.5165 175.0070 14 L 4.7211 8.5209 127.0955 53.0188 44.3812 174.8568 15 E 4.5849 8.7092 125.5769 54.2754 32.2946 174.5663 16 V 4.3252 8.1842 124.7208 60.6440 34.4555 174.1862 17 W 4.4885 8.6569 126.1650 54.9629 30.7428 175.4367 18 F 4.9166 8.7330 122.2468 56.3408 40.3825 174.8765 19 S 4.7352 8.4070 115.7671 57.3969 65.6847 173.1310 20 R 4.6154 8.2448 120.7691 54.1823 31.8314 175.1544 21 Q 4.0212 8.8220 126.5849 58.8114 29.3725 175.5167 22 Q 4.4950 8.4973 119.0536 56.1735 27.7590 172.3063 23 P 4.4998 0.0000 0.0000 62.1957 29.7741 175.5135 *27 Q 4.1059 7.7952 120.0007 54.8409 31.1659 175.6962 28 G 3.9708 8.0828 103.2663 44.6230 0.0000 173.1575 29 S 4.1346 8.4194 112.4898 59.1049 63.2934 175.1876 30 G 3.8622 8.9740 107.6274 45.6738 0.0000 172.6778 31 D 4.5368 7.9479 118.9219 52.6180 44.2433 176.1939 32 L 4.0795 8.7379 127.2020 57.7880 41.8519 179.2734 33 R 4.3257 8.4701 116.6977 58.4286 30.0622 177.9312 34 T 4.0571 7.8073 114.5021 65.7172 68.6994 175.2824 35 I 3.5227 7.4206 123.0021 60.5662 37.6153 174.4088 36 P 4.4409 0.0000 0.0000 62.0374 32.2118 177.3012 37 R 4.2035 8.8244 121.0595 59.8849 29.8222 178.8915 38 S 4.1236 8.1658 113.4407 61.8324 62.7148 176.3061 39 E 3.9025 7.9008 121.5063 58.6276 29.0489 179.2743 40 W 4.4820 7.7213 118.7861 59.8194 28.9684 178.0151 41 D 4.4264 8.2483 118.1301 57.5143 40.3286 178.7648 42 I 3.8926 7.6017 120.2862 64.1460 36.6316 178.1810 43 L 4.0064 8.0318 121.1824 58.3033 41.9577 179.0851 44 L 4.1456 8.3935 118.6546 57.1479 41.3133 179.5359 45 K 4.0130 7.6979 119.0615 59.6133 31.7482 178.9411 46 D 4.4091 7.6712 117.3367 56.9536 40.7846 178.4127 47 V 3.7744 7.3995 117.2479 63.2714 31.8071 175.5565 48 Q 3.7352 8.4528 116.2329 56.7274 25.8662 172.4498 49 C 4.9326 7.8169 110.0938 57.1312 33.1354 172.1813 50 S 4.7574 8.5443 113.5546 56.7640 66.6452 173.1144 51 I 4.6241 8.3636 121.9089 61.3440 36.9653 175.9893 52 I 4.5353 8.6572 119.2508 60.9274 39.5892 175.5384 53 S 4.7020 7.7794 116.3909 57.1118 65.8687 172.8657 54 V 4.5662 8.1776 124.5776 61.4658 34.6163 174.4458 55 T 4.6055 8.8270 123.7480 61.6799 72.1727 172.9190 56 K 4.9370 8.7232 125.2472 54.7263 35.1547 175.3529 57 T 4.7027 8.2737 113.1640 59.3859 71.9678 173.7299 58 D 4.4942 8.7774 120.4485 57.3949 40.7251 178.3441 59 K 4.2934 7.8856 116.0027 57.6989 33.0242 176.4161 60 Q 4.5813 7.6562 115.1703 55.1249 31.3701 172.3905 61 E 5.0675 8.6766 118.4038 54.5548 31.8147 175.1776 62 A 4.8111 8.8190 126.0888 50.2304 21.9518 174.5631 63 Y 5.0469 8.6627 118.9089 56.0890 41.4600 175.1036 64 V 4.3056 8.7217 123.5932 61.5147 33.4441 175.0898 65 L 5.2392 8.4688 127.0442 53.5585 44.4741 175.1802 66 S 4.5648 8.6269 113.5274 57.9809 66.5341 173.9151 67 E 4.1896 8.8247 122.1784 56.9295 28.9202 174.5591 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 4 A 8.26 4.39 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 5 H 8.52 4.82 0.00 3.19 3.18 0.00 5.71 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 F 8.51 4.91 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 7 F 7.09 4.10 0.00 2.77 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.56 3.90 0.00 1.96 1.56 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 0.00 2.24 2.29 0.00 9 G 8.38 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 10 T 7.84 3.84 4.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 11 E 8.57 4.48 0.00 1.94 1.87 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 2.28 2.54 0.00 12 K 8.29 4.52 0.00 1.72 1.72 0.00 1.68 0.00 0.00 1.62 0.00 0.00 2.95 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.35 1.38 7.81 13 L 8.39 4.69 0.00 1.53 1.51 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 14 L 8.52 4.72 0.00 1.58 1.49 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.71 4.58 0.00 1.92 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.18 0.00 16 V 8.18 4.33 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.86 0.00 0.00 17 W 8.66 4.49 0.00 3.20 3.15 0.00 0.00 0.00 0.00 0.00 0.00 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 8.73 4.92 0.00 3.06 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.41 4.74 0.00 4.00 3.90 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 20 R 8.24 4.62 0.00 1.80 1.86 0.00 3.27 0.00 0.00 3.17 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.59 0.00 21 Q 8.82 4.02 0.00 2.08 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 5.45 0.00 0.00 0.00 0.00 0.00 2.36 2.38 0.00 22 Q 8.50 4.50 0.00 2.10 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 7.43 0.00 0.00 0.00 0.00 0.00 2.19 2.32 0.00 23 P 0.00 4.50 0.00 2.22 2.09 0.00 3.82 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 *27 Q 7.80 4.11 0.00 2.06 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.72 0.00 0.00 0.00 0.00 0.00 2.24 2.37 0.00 28 G 8.08 3.97 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 0.00 0.00 0.00 29 S 8.42 4.13 0.00 3.98 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 30 G 8.97 3.86 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 0.00 0.00 0.00 31 D 7.95 4.54 0.00 2.69 2.49 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 0.00 32 L 8.74 4.08 0.00 1.82 1.86 1.06 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 33 R 8.47 4.33 0.00 1.97 2.07 0.00 3.20 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.67 0.00 34 T 7.81 4.06 4.31 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 1.18 0.00 0.00 35 I 7.42 3.52 1.72 0.00 0.00 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.97 0.29 -0.42 0.00 0.00 36 P 0.00 4.44 0.00 2.07 1.92 0.00 3.34 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.99 0.00 37 R 8.82 4.20 0.00 2.09 2.02 0.00 3.46 0.00 0.00 3.65 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.98 0.00 38 S 8.17 4.12 0.00 4.07 4.12 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 0.00 0.00 0.00 39 E 7.90 3.90 0.00 1.72 1.66 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 2.16 2.25 0.00 40 W 7.72 4.48 0.00 3.42 2.89 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 0.00 0.00 0.00 0.00 41 D 8.25 4.43 0.00 2.88 2.77 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 42 I 7.60 3.89 1.98 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.93 0.90 0.00 0.00 43 L 8.03 4.01 0.00 1.86 2.06 1.12 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 44 L 8.39 4.15 0.00 1.79 1.90 0.85 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 45 K 7.70 4.01 0.00 1.97 1.87 0.00 1.68 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.48 1.83 7.81 46 D 7.67 4.41 0.00 2.80 2.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 7.40 3.77 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 0.84 0.00 0.00 0.95 0.00 0.00 48 Q 8.45 3.74 0.00 2.23 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.45 0.00 0.00 0.00 0.00 0.00 2.28 2.29 0.00 49 C 7.82 4.93 0.00 3.23 2.88 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 50 S 8.54 4.76 0.00 3.90 3.97 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 51 I 8.36 4.62 1.95 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.52 1.15 0.00 0.00 52 I 8.66 4.54 1.88 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 1.22 0.72 0.92 0.00 0.00 53 S 7.78 4.70 0.00 3.87 3.66 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 54 V 8.18 4.57 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.00 0.00 0.96 0.00 0.00 55 T 8.83 4.61 4.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.00 0.00 56 K 8.72 4.94 0.00 1.54 1.62 0.00 1.65 0.00 0.00 1.73 0.00 0.00 2.76 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.17 1.25 7.81 57 T 8.27 4.70 4.23 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 58 D 8.78 4.49 0.00 2.69 2.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 K 7.89 4.29 0.00 1.75 1.87 0.00 1.80 0.00 0.00 1.78 0.00 0.00 3.05 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.42 1.43 7.81 60 Q 7.66 4.58 0.00 2.12 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.98 6.78 0.00 0.00 0.00 0.00 0.00 2.21 2.27 0.00 61 E 8.68 5.07 0.00 1.93 1.67 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 2.19 2.31 0.00 62 A 8.82 4.81 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 0.00 0.00 0.00 0.00 0.00 63 Y 8.66 5.05 0.00 2.63 2.77 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 64 V 8.72 4.31 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 0.92 0.00 0.00 65 L 8.47 5.24 0.00 1.56 1.58 0.87 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 66 S 8.63 4.56 0.00 3.86 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 E 8.82 4.19 0.00 2.20 2.04 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 2.21 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.