NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 15 S 4.4429 8.3349 115.4225 58.2346 64.3187 172.5608 16 I 4.3848 8.3341 120.7496 58.7605 38.4534 173.8442 17 R 4.5968 9.4835 127.0723 54.1472 33.0501 174.8494 18 L 3.4356 8.2644 125.0546 53.2345 42.6341 175.1791 19 P 4.2959 0.0000 0.0000 62.1069 32.1358 177.3882 20 A 3.9315 8.7511 123.8357 55.8263 18.2147 179.5223 21 H 4.4242 8.1938 108.4804 57.2562 28.4635 175.7230 22 L 4.4548 7.7057 119.9413 54.6076 42.0801 177.9008 23 R 3.9725 7.7334 117.7030 57.2275 30.1690 177.0170 24 L 4.3853 7.2599 118.4233 54.7942 41.4974 176.9189 25 Q 3.9689 8.6502 118.7237 55.5001 29.3741 176.1070 26 P 2.0000 0.0000 0.0000 64.7657 31.2889 178.4199 27 I 3.3555 7.0659 116.6159 63.2880 37.8300 175.6968 28 Y 4.6620 7.4540 115.9543 57.8256 38.5680 176.0333 29 W 4.6673 8.0250 122.1236 56.9297 29.8104 176.4188 30 S 4.8917 9.2603 118.7262 57.3418 65.4888 175.5449 31 R 4.0111 8.4516 119.7361 59.5707 29.6041 178.7620 32 D 4.3688 8.0854 117.3469 57.3440 41.2231 177.8178 33 D 4.1862 8.0689 119.5769 57.2168 40.7743 178.8808 34 V 3.7030 8.0359 118.5176 66.0313 31.5722 177.9462 35 A 4.0881 8.1133 120.5295 55.3636 18.1323 179.6721 36 Q 4.0122 8.4953 116.9902 58.6803 28.6524 178.7691 37 W 4.1815 8.3609 129.8997 60.4450 30.7405 178.0388 38 L 3.5107 8.1497 118.9846 57.5055 41.0591 179.4843 39 K 3.9156 8.1121 119.5793 59.1384 32.0818 178.6504 40 W 4.0886 8.5595 128.7667 60.4495 30.6138 177.7753 41 A 3.3546 8.2466 121.0491 54.7670 17.6020 179.0179 42 E 3.7651 8.0120 117.7828 59.6377 29.3712 179.0174 43 N 4.2139 7.7132 115.7757 56.2657 38.4464 177.2271 44 E 3.2969 7.6053 119.7277 57.8583 29.5159 177.2186 45 F 4.6065 7.3723 114.4999 56.2469 39.9689 175.1808 46 S 3.6744 7.2507 115.2318 59.5109 60.5018 172.3185 47 L 4.4478 7.5865 118.8186 53.4036 42.8741 177.4460 48 R 4.1255 8.1882 117.1558 55.1172 30.2056 174.9378 49 P 4.6369 0.0000 0.0000 62.1976 31.9156 175.5605 50 I 4.6515 7.8519 114.2252 58.6341 40.8963 174.2771 51 D 4.5543 8.4839 120.9884 53.4909 41.4171 177.1957 52 S 4.2386 8.8493 122.0228 61.4368 63.0373 175.7283 53 N 4.5994 8.7373 117.5825 54.9276 38.2284 176.0427 54 T 3.9565 8.0006 108.9065 63.4033 69.3913 175.1207 55 F 4.5164 7.8831 121.5172 55.7823 38.3271 175.3584 56 E 4.1462 7.7677 123.9731 54.5611 28.4612 174.7652 *58 N 4.6901 7.8889 120.9444 51.8046 39.2063 176.2183 59 G 3.5641 8.8661 104.2162 47.8346 0.0000 175.8150 60 K 3.8410 8.0585 120.4987 59.2931 32.4979 178.3136 61 A 4.1609 8.5475 121.1677 54.8551 18.4470 179.1718 62 L 4.0061 8.1184 119.0560 58.4635 41.9307 179.0315 63 L 4.1645 7.7922 117.0447 56.7485 41.5414 178.6621 64 L 4.2609 7.8865 118.7573 55.8844 42.2009 177.5253 65 L 4.3961 7.3758 118.1419 55.0794 42.2925 177.5996 66 T 4.4888 8.9786 113.5378 60.5837 71.5499 176.0526 67 K 3.1938 7.9084 121.2104 59.2855 31.9738 178.1872 68 E 3.9730 8.0685 119.1833 59.3173 29.3015 178.3733 69 D 4.6703 8.2895 119.1788 57.3082 40.7780 178.7833 70 F 4.2201 8.3676 118.1509 60.6086 39.0673 177.9612 71 R 4.0295 8.3866 118.1945 59.4598 29.6819 178.7229 72 Y 4.3590 8.0748 116.3825 59.8656 38.1489 177.9285 73 R 3.8491 6.8352 119.2759 57.3133 31.0021 176.4222 74 S 4.5281 8.1843 113.3861 55.1931 62.8333 172.0065 75 P 4.5563 0.0000 0.0000 64.2206 31.3772 177.2908 76 H 4.7748 8.0286 113.1035 56.4137 29.5798 175.7323 77 S 4.6562 8.2248 110.1819 56.6406 65.6084 175.9393 78 G 4.0373 9.0147 110.3010 48.3799 0.0000 175.3822 79 D 4.4093 8.1736 121.2420 56.1697 39.3892 178.1125 80 E 3.8634 8.1528 120.3447 58.9261 29.6665 178.5901 81 L 4.0185 8.2935 119.3344 57.9078 41.6984 178.9272 82 Y 3.1202 8.2491 119.5932 60.5340 38.6407 177.9762 83 E 3.9461 8.4427 119.5522 59.0187 29.4981 179.0862 84 L 3.9569 8.3486 121.1024 58.0811 42.1338 178.7807 85 L 3.9424 8.3251 120.4411 58.2606 41.9538 178.9736 86 Q 3.7393 7.7716 118.0102 59.0071 28.6675 178.2055 87 H 4.1095 8.4244 119.4205 59.3155 29.6931 177.4155 88 I 3.7504 7.7335 120.5201 64.4241 37.0100 178.1354 89 L 4.0366 7.8937 121.3741 58.2516 41.4738 180.1283 90 K 4.1113 7.9498 122.7632 59.3284 31.6912 179.8301 91 Q 4.4362 7.6862 121.0416 56.5127 28.7640 175.9910 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 15 S 8.33 4.44 0.00 4.07 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 I 8.33 4.38 2.12 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.94 1.42 0.00 0.00 17 R 9.48 4.60 0.00 1.79 1.87 0.00 3.26 0.00 0.00 3.26 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.62 0.00 18 L 8.26 3.44 0.00 1.48 1.15 1.04 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.30 0.00 1.74 1.93 0.00 2.80 0.00 0.00 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 20 A 8.75 3.93 1.30 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 0.00 0.00 21 H 8.19 4.42 0.00 3.23 3.38 0.00 5.48 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 L 7.71 4.45 0.00 1.39 1.31 0.63 0.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 23 R 7.73 3.97 0.00 1.76 1.98 0.00 3.13 0.00 0.00 3.26 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.69 0.00 24 L 7.26 4.39 0.00 1.78 1.75 1.10 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 25 Q 8.65 3.97 0.00 2.11 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.93 6.86 0.00 0.00 0.00 0.00 0.00 2.42 2.49 0.00 26 P 0.00 2.00 0.00 1.34 0.49 0.00 3.14 0.00 0.00 3.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.69 0.00 27 I 7.07 3.36 1.48 0.00 0.00 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.50 -0.05 0.00 0.00 28 Y 7.45 4.66 0.00 3.20 2.96 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 0.00 0.00 0.00 0.00 29 W 8.03 4.67 0.00 3.40 2.99 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 0.00 0.00 0.00 0.00 30 S 9.26 4.89 0.00 4.09 4.09 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 0.00 0.00 0.00 0.00 31 R 8.45 4.01 0.00 1.92 2.08 0.00 3.17 0.00 0.00 3.31 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.75 0.00 32 D 8.09 4.37 0.00 2.80 2.67 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 33 D 8.07 4.19 0.00 2.95 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 0.00 0.00 0.00 0.00 34 V 8.04 3.70 2.38 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 1.24 0.00 0.00 1.17 0.00 0.00 35 A 8.11 4.09 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 Q 8.50 4.01 0.00 2.16 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.76 0.00 0.00 0.00 0.00 0.00 2.59 2.51 0.00 37 W 8.36 4.18 0.00 2.67 3.25 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 38 L 8.15 3.51 0.00 1.88 1.61 1.00 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 39 K 8.11 3.92 0.00 1.92 2.00 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.95 0.00 0.00 3.12 0.00 0.00 0.00 0.00 1.44 1.61 7.81 40 W 8.56 4.09 0.00 3.42 3.44 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.25 3.35 1.03 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 0.00 0.00 42 E 8.01 3.77 0.00 2.07 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 0.00 2.24 2.42 0.00 43 N 7.71 4.21 0.00 2.75 2.70 0.00 0.00 6.72 8.20 0.00 0.00 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 E 7.61 3.30 0.00 1.16 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 1.47 1.47 0.00 45 F 7.37 4.61 0.00 3.00 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 46 S 7.25 3.67 0.00 4.04 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 47 L 7.59 4.45 0.00 1.61 1.57 0.86 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 48 R 8.19 4.13 0.00 1.89 1.92 0.00 3.06 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.66 0.00 49 P 0.00 4.64 0.00 2.06 2.09 0.00 3.65 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.13 0.00 50 I 7.85 4.65 1.93 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.72 1.00 0.00 0.00 51 D 8.48 4.55 0.00 2.72 2.61 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 0.00 0.00 0.00 0.00 52 S 8.85 4.24 0.00 4.12 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 0.00 53 N 8.74 4.60 0.00 2.88 2.93 0.00 0.00 7.03 7.10 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 54 T 8.00 3.96 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 1.23 0.00 0.00 55 F 7.88 4.52 0.00 3.03 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 56 E 7.77 4.15 0.00 2.10 1.89 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 2.30 2.25 0.00 *58 N 7.89 4.69 0.00 3.36 3.09 0.00 0.00 6.01 6.92 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 59 G 8.87 3.56 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 0.00 0.00 0.00 0.00 0.00 0.00 60 K 8.06 3.84 0.00 1.86 1.97 0.00 1.74 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.39 1.42 7.81 61 A 8.55 4.16 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.12 4.01 0.00 2.02 1.89 0.98 0.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 63 L 7.79 4.16 0.00 1.75 1.62 0.69 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 64 L 7.89 4.26 0.00 1.82 1.77 0.94 0.96 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 65 L 7.38 4.40 0.00 2.25 1.96 0.90 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 66 T 8.98 4.49 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 1.27 0.00 0.00 67 K 7.91 3.19 0.00 0.79 1.41 0.00 1.33 0.00 0.00 1.54 0.00 0.00 2.83 0.00 0.00 3.25 0.00 0.00 0.00 0.00 1.26 0.92 7.81 68 E 8.07 3.97 0.00 2.13 1.99 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 0.00 2.41 2.55 0.00 69 D 8.29 4.67 0.00 3.21 2.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 F 8.37 4.22 0.00 3.37 3.41 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 71 R 8.39 4.03 0.00 2.09 2.04 0.00 3.34 0.00 0.00 3.24 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.88 0.00 72 Y 8.07 4.36 0.00 3.04 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 73 R 6.84 3.85 0.00 1.13 1.08 0.00 2.21 0.00 0.00 2.25 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.89 0.50 0.00 74 S 8.18 4.53 0.00 3.96 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 75 P 0.00 4.56 0.00 1.84 2.03 0.00 3.75 0.00 0.00 4.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.08 0.00 76 H 8.03 4.77 0.00 3.17 3.36 0.00 5.67 0.00 0.00 0.00 0.00 6.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 S 8.22 4.66 0.00 3.95 4.03 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 78 G 9.01 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 79 D 8.17 4.41 0.00 2.94 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 80 E 8.15 3.86 0.00 1.98 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 0.00 2.19 2.19 0.00 81 L 8.29 4.02 0.00 2.22 1.97 0.88 0.52 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 82 Y 8.25 3.12 0.00 2.34 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 83 E 8.44 3.95 0.00 2.13 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 2.61 2.49 0.00 84 L 8.35 3.96 0.00 1.63 2.07 1.28 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 85 L 8.33 3.94 0.00 1.86 1.56 0.28 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 0.00 0.00 0.00 0.00 86 Q 7.77 3.74 0.00 2.12 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.58 0.00 0.00 0.00 0.00 0.00 1.90 2.23 0.00 87 H 8.42 4.11 0.00 3.26 3.56 0.00 5.78 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 I 7.73 3.75 1.99 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.02 0.85 0.00 0.00 89 L 7.89 4.04 0.00 1.61 1.58 0.68 0.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 90 K 7.95 4.11 0.00 1.86 1.73 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.39 1.35 7.81 91 Q 7.69 4.44 0.00 2.15 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 6.52 0.00 0.00 0.00 0.00 0.00 2.27 2.53 0.00 * Residues marked with a * may have inaccurate shift predictions.