NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 E 4.3102 8.4293 121.4729 55.4253 30.8798 174.6249 2 Q 4.0660 8.5722 117.1030 55.6893 28.6559 175.0215 3 T 4.4819 10.0496 112.4409 62.6920 72.6157 174.6382 4 H 5.3691 8.0512 117.0765 54.0164 34.2561 172.2031 5 R 5.0923 8.7515 118.4048 54.6582 33.6237 174.0304 6 A 4.6723 8.9854 128.8613 52.1206 19.1503 177.6629 7 I 4.2834 8.5899 114.2748 60.5484 39.1618 175.5937 8 F 5.1772 7.6759 120.0115 55.4580 43.0073 174.3031 9 R 4.4140 8.9219 122.3437 56.4059 30.8544 175.2814 10 F 5.0216 9.3911 128.7796 56.5194 42.2848 173.5341 11 V 4.2987 7.8859 126.4979 60.2318 32.4854 173.7742 12 P 4.2527 0.0000 0.0000 62.9068 31.7129 176.4851 13 R 4.5102 9.1233 118.2828 55.7098 32.4002 175.3744 14 H 5.0233 7.9615 114.7477 53.3481 32.2606 173.8266 15 E 3.9070 9.1447 123.8979 59.6097 29.4144 177.7320 16 D 4.6961 8.0258 115.2655 53.6841 39.9389 175.4993 17 E 5.1235 7.9040 119.4341 56.2748 30.8754 175.5826 18 L 4.7594 8.9550 124.8106 53.2433 43.4914 175.8400 19 E 4.4303 8.9601 127.9513 56.3837 30.5158 175.7315 20 L 5.0854 9.2446 125.6754 53.0511 46.1085 175.3148 21 E 5.0255 9.2231 121.3877 53.9671 33.3232 175.9197 22 V 3.6424 8.3209 121.8196 64.8614 31.8615 175.8490 23 D 4.6836 9.1283 125.6166 53.9545 40.8989 173.7689 24 D 4.5846 7.8165 119.0828 54.5477 41.8316 173.8003 25 P 4.7393 0.0000 0.0000 62.5219 32.4740 175.5021 26 L 5.0020 9.2579 123.5613 52.8262 45.7551 175.4807 27 L 4.9177 8.9185 124.5868 53.3808 43.4892 174.7660 28 V 4.1648 8.8624 126.8759 61.9735 31.2477 175.7379 29 E 4.1698 9.0248 129.0607 58.4854 29.9816 177.3655 30 L 4.3421 7.2686 120.4003 54.9415 45.3114 173.3457 31 Q 4.8413 8.6732 124.1039 54.0559 27.9025 175.2382 32 A 4.2628 8.4534 126.2567 51.7903 19.1307 177.4763 33 E 4.1197 8.9630 116.9661 59.4460 29.8798 178.0820 34 D 4.8234 8.1351 116.9862 53.2892 39.7411 175.3096 35 Y 3.8263 8.0888 114.7925 59.9332 36.0457 169.3782 36 W 4.8524 8.2718 118.0283 55.1073 32.5960 174.6791 37 Y 4.8931 8.2605 122.5009 56.9384 39.8123 174.3202 38 E 5.1729 8.5292 121.5941 54.7587 32.4786 175.2137 39 A 5.0824 9.4453 125.6184 51.2657 23.7421 173.4142 40 Y 5.1619 9.0278 120.0644 56.3201 41.2659 175.3519 41 N 4.4268 8.4461 126.2568 52.7593 41.4318 174.8498 *43 R 4.1618 8.5891 117.8944 56.6255 31.4768 177.0029 44 T 3.9781 7.7912 105.4482 62.2424 69.1980 175.9456 45 G 3.7404 8.2568 109.4413 44.6367 0.0000 173.2809 46 A 4.5248 7.4174 122.6201 51.2298 19.8274 176.8023 47 R 5.2209 8.4074 117.3838 54.1561 33.9785 176.0631 48 G 4.0315 7.7980 107.3387 46.2019 0.0000 171.8966 49 V 5.6471 8.0932 112.0709 59.4279 34.9779 175.1579 50 F 5.1298 8.0894 115.4660 54.9655 41.4214 171.5278 51 P 3.4140 0.0000 0.0000 62.2851 31.4774 177.0443 52 A 2.5800 8.1651 128.4306 55.3106 18.1246 178.6756 53 Y 4.2594 7.7039 108.9401 59.4641 37.9871 175.8186 54 Y 4.4572 8.5646 117.9170 58.1400 38.3439 174.7603 55 A 5.1237 7.8520 122.3688 50.4656 22.7446 175.5176 56 I 4.7009 8.1744 113.2749 58.8180 40.8996 174.4026 57 E 4.2995 8.7302 125.1318 56.2200 30.0442 176.4760 58 V 4.3756 8.6320 118.4945 61.0498 33.2981 176.1232 59 T 3.6980 7.9160 118.3461 64.6443 68.6731 174.2133 60 K 4.1630 8.7108 124.8121 57.0028 32.2272 175.1770 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 E 8.43 4.31 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 2.21 2.33 0.00 2 Q 8.57 4.07 0.00 2.30 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.74 0.00 0.00 0.00 0.00 0.00 2.35 2.41 0.00 3 T 10.05 4.48 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 1.23 0.00 0.00 4 H 8.05 5.37 0.00 3.16 3.36 0.00 5.77 0.00 0.00 0.00 0.00 6.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 R 8.75 5.09 0.00 1.83 1.67 0.00 3.05 0.00 0.00 3.50 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.76 0.00 6 A 8.99 4.67 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.59 4.28 1.26 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.84 -0.36 0.75 0.00 0.00 8 F 7.68 5.18 0.00 2.41 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.92 4.41 0.00 1.90 1.97 0.00 3.45 0.00 0.00 3.37 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.78 0.00 10 F 9.39 5.02 0.00 3.02 2.87 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 11 V 7.89 4.30 1.93 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 0.76 0.00 0.00 0.89 0.00 0.00 12 P 0.00 4.25 0.00 2.01 1.96 0.00 3.53 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.04 0.00 13 R 9.12 4.51 0.00 1.52 1.65 0.00 3.07 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.45 0.00 14 H 7.96 5.02 0.00 3.34 3.14 0.00 5.84 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 E 9.14 3.91 0.00 1.93 2.01 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 2.31 2.27 0.00 16 D 8.03 4.70 0.00 2.93 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 17 E 7.90 5.12 0.00 2.20 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 2.42 0.00 18 L 8.95 4.76 0.00 1.77 1.89 1.01 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 19 E 8.96 4.43 0.00 2.02 1.85 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 2.30 2.52 0.00 20 L 9.24 5.09 0.00 1.71 1.48 0.31 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 21 E 9.22 5.03 0.00 2.17 1.81 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 2.21 2.35 0.00 22 V 8.32 3.64 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 0.72 0.00 0.00 0.98 0.00 0.00 23 D 9.13 4.68 0.00 2.77 2.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 D 7.82 4.58 0.00 2.67 2.52 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.74 0.00 2.08 2.05 0.00 3.67 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.98 0.00 26 L 9.26 5.00 0.00 1.62 1.67 0.72 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 27 L 8.92 4.92 0.00 1.93 1.78 0.99 1.14 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 28 V 8.86 4.16 1.88 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 0.37 0.00 0.00 0.78 0.00 0.00 29 E 9.02 4.17 0.00 2.04 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 2.36 2.31 0.00 30 L 7.27 4.34 0.00 1.66 1.47 0.95 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 31 Q 8.67 4.84 0.00 2.02 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.76 6.73 0.00 0.00 0.00 0.00 0.00 1.36 2.05 0.00 32 A 8.45 4.26 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.96 4.12 0.00 2.14 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 2.38 2.25 0.00 34 D 8.14 4.82 0.00 2.96 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 35 Y 8.09 3.83 0.00 3.10 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 36 W 8.27 4.85 0.00 3.32 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 37 Y 8.26 4.89 0.00 1.43 2.23 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 0.00 38 E 8.53 5.17 0.00 1.86 1.88 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 2.25 2.26 0.00 39 A 9.45 5.08 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 9.03 5.16 0.00 3.08 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 41 N 8.45 4.43 0.00 2.69 2.49 0.00 0.00 6.41 7.19 0.00 0.00 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 R 8.59 4.16 0.00 1.80 2.10 0.00 3.27 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 1.48 1.61 0.00 44 T 7.79 3.98 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 1.18 0.00 0.00 45 G 8.26 3.74 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 0.00 0.00 0.00 46 A 7.42 4.52 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 R 8.41 5.22 0.00 1.90 1.90 0.00 3.40 0.00 0.00 3.32 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.92 0.00 48 G 7.80 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 0.00 0.00 0.00 49 V 8.09 5.65 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 0.80 0.00 0.00 0.95 0.00 0.00 50 F 8.09 5.13 0.00 2.48 3.09 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 51 P 0.00 3.41 0.00 1.64 1.42 0.00 2.21 0.00 0.00 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.81 0.00 52 A 8.17 2.58 0.33 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 53 Y 7.70 4.26 0.00 2.99 3.06 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.56 4.46 0.00 3.27 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 55 A 7.85 5.12 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 0.00 0.00 56 I 8.17 4.70 1.85 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 1.05 0.81 0.86 0.00 0.00 57 E 8.73 4.30 0.00 1.90 1.81 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 2.17 2.20 0.00 58 V 8.63 4.38 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 0.72 0.00 0.00 0.95 0.00 0.00 59 T 7.92 3.70 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.00 0.00 60 K 8.71 4.16 0.00 1.87 1.76 0.00 1.77 0.00 0.00 1.73 0.00 0.00 3.00 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.33 1.39 7.81 * Residues marked with a * may have inaccurate shift predictions.