NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4265 8.3044 120.3239 55.6423 32.5677 174.2548 2 Q 4.1819 8.2873 125.3421 56.1240 30.5841 175.9676 3 L 4.1224 7.9428 117.8739 57.3039 42.5787 178.5373 4 V 3.6724 7.6732 117.1104 65.7058 31.9281 177.6407 5 L 4.1135 7.8054 118.3534 57.2991 41.7347 178.8993 6 A 3.8311 7.6316 119.9959 55.1810 18.4736 179.4412 7 A 4.1619 8.3585 118.4874 54.0405 18.3247 179.5102 8 K 4.0514 7.7851 117.5927 59.3335 32.0667 178.3285 9 Y 4.1753 8.0275 116.6835 60.5287 37.9909 177.9427 10 I 3.8846 7.8514 120.5498 64.3360 36.8699 178.4469 11 G 3.7344 8.2450 106.3621 47.7423 0.0000 175.3795 12 A 4.2352 7.6800 122.1409 54.4733 18.7602 179.6015 13 G 3.6743 7.7448 104.5713 48.7228 0.0000 176.2208 14 I 3.8210 8.2267 122.5209 64.1121 37.2462 178.5456 15 S 4.2624 7.8157 114.5560 61.1469 62.5263 176.1454 16 T 4.2276 7.6409 117.7244 65.4249 68.3564 176.7368 17 I 3.9935 7.5897 121.7850 63.9267 36.9407 178.3057 18 G 3.7373 7.7802 105.4194 47.2847 0.0000 175.3729 19 L 4.1642 7.7648 120.8284 56.6920 41.5040 178.6958 20 L 4.0326 7.8348 121.2462 58.2116 41.9198 179.2569 21 G 3.5753 7.9640 105.4670 47.7208 0.0000 175.7103 22 A 4.2234 8.0322 122.9471 54.4360 18.1417 179.8911 23 G 3.5334 8.4066 104.7866 48.1850 0.0000 176.1594 24 I 3.7533 7.6717 123.0760 63.6461 36.7972 178.5369 25 G 3.8150 8.1565 106.7561 48.0762 0.0000 175.6814 26 I 3.9448 7.8982 122.1833 63.9768 37.1886 178.1152 27 A 4.0647 7.5570 121.2782 55.4722 18.2401 179.5817 28 I 3.6566 7.8479 117.9687 64.7326 37.2261 178.9089 29 V 3.5997 7.6041 118.5968 66.0603 31.3954 178.1327 30 F 3.8460 8.6309 117.4488 60.2557 38.7169 177.5560 31 A 4.0369 8.7219 120.7834 55.2142 18.2407 179.6103 32 A 4.0180 7.9672 118.7071 54.8004 18.2200 179.7267 33 L 3.8476 7.7529 119.5832 58.2964 42.0805 179.1970 34 I 3.8687 7.7947 112.9686 63.8571 37.4590 177.9185 35 N 4.6057 7.6093 119.2267 55.3981 38.4513 177.3675 36 G 3.7034 8.3000 107.1994 47.3117 0.0000 175.5854 37 V 3.9703 7.6114 119.7577 64.7985 31.2048 177.4598 38 S 4.5276 7.7359 113.0061 59.8414 62.2781 175.1859 39 R 4.5493 7.3394 118.7213 54.1983 32.6375 176.5665 40 N 4.1696 7.4809 113.2219 52.9007 37.6350 172.1371 41 P 4.4694 0.0000 0.0000 65.9163 31.8829 176.6388 42 S 4.6834 7.5728 110.6005 56.9227 65.2786 174.1359 43 I 4.0076 8.3519 116.2252 63.3954 38.0564 177.1906 44 K 4.2003 7.8828 118.6857 56.6101 32.1885 175.5017 45 D 4.6364 7.3420 116.1396 54.5581 44.0095 174.7216 46 T 3.8159 9.0203 127.8547 64.7244 67.3362 173.4655 47 V 3.7038 7.2809 120.1790 65.7186 31.9417 177.6233 48 F 3.8137 8.2705 121.3181 60.5439 39.5429 175.3476 49 P 4.4443 0.0000 0.0000 65.0359 31.4411 176.3868 50 M 4.6356 7.6107 113.8867 54.5092 33.9975 177.0979 51 A 4.0080 7.7749 119.4352 53.5856 18.6708 178.3157 52 I 4.3636 7.2485 116.7327 61.6215 39.2232 177.3899 53 L 4.1349 7.8415 121.3111 58.0669 41.7935 179.0883 54 G 3.5777 8.6051 106.0932 47.5695 0.0000 175.5138 55 F 4.2986 8.1256 122.3959 60.9858 39.6084 176.8805 56 A 3.4377 8.3666 120.6465 55.1043 18.0499 179.5719 57 L 4.0340 7.5556 114.8061 56.8203 41.7568 178.5548 58 S 4.4881 7.3934 111.7807 58.8337 63.2748 174.4283 59 E 4.2305 7.8059 120.2941 56.6884 29.3478 177.1672 60 A 3.9905 7.7161 120.1244 55.3603 18.2002 179.8366 61 T 4.0432 7.8753 114.6366 66.8974 68.6476 176.9779 62 G 3.6207 7.9222 107.1123 47.7090 0.0000 175.6068 63 L 3.9871 7.9812 121.3016 57.5194 41.4553 179.1179 64 F 4.6030 7.7565 115.5104 59.2972 38.9056 176.3643 65 C 4.4770 7.7288 118.5261 61.1581 32.1214 175.0438 66 L 4.2750 8.3889 121.9385 57.6089 41.6244 178.6058 67 M 4.0973 7.8213 118.2299 58.8168 32.1069 178.3268 68 V 3.7189 7.8741 118.1109 65.5555 31.5223 178.0813 69 S 4.1262 7.6319 112.4233 61.5058 63.2036 176.3281 70 F 4.1014 8.3154 120.1475 59.3979 38.6624 177.2400 71 L 4.2263 8.0245 119.9841 57.7849 41.9208 177.8625 72 L 4.4248 7.3893 119.0638 55.6538 41.7759 177.5014 *73 L 4.1420 7.8528 125.0563 54.5704 41.6408 180.1820 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 8.30 4.43 0.00 2.01 2.12 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.50 2.53 0.00 2 Q 8.29 4.18 0.00 2.12 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.54 6.86 0.00 0.00 0.00 0.00 0.00 2.27 2.39 0.00 3 L 7.94 4.12 0.00 1.71 1.67 0.91 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 4 V 7.67 3.67 2.07 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 0.88 0.00 0.00 0.93 0.00 0.00 5 L 7.81 4.11 0.00 1.62 1.44 0.88 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 6 A 7.63 3.83 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 7 A 8.36 4.16 1.35 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 0.00 0.00 0.00 8 K 7.79 4.05 0.00 2.32 2.22 0.00 1.70 0.00 0.00 1.80 0.00 0.00 3.01 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.79 1.54 7.81 9 Y 8.03 4.18 0.00 3.15 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 10 I 7.85 3.88 1.90 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.69 0.93 0.00 0.00 11 G 8.24 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 A 7.68 4.24 1.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.74 3.67 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 0.00 0.00 0.00 14 I 8.23 3.82 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 1.66 1.26 0.91 0.00 0.00 15 S 7.82 4.26 0.00 4.03 3.93 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 0.00 0.00 0.00 0.00 16 T 7.64 4.23 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 1.20 0.00 0.00 17 I 7.59 3.99 2.00 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 1.46 0.81 0.92 0.00 0.00 18 G 7.78 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 19 L 7.76 4.16 0.00 1.83 1.75 0.96 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 20 L 7.83 4.03 0.00 1.92 1.73 0.93 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 21 G 7.96 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 A 8.03 4.22 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 23 G 8.41 3.53 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 0.00 0.00 0.00 24 I 7.67 3.75 2.00 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.91 0.93 0.00 0.00 25 G 8.16 3.82 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 0.00 0.00 0.00 0.00 0.00 0.00 26 I 7.90 3.94 1.96 0.00 0.00 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 1.83 1.15 1.06 0.00 0.00 27 A 7.56 4.06 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 28 I 7.85 3.66 2.07 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 1.03 0.93 0.00 0.00 29 V 7.60 3.60 2.15 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 0.86 0.00 0.00 0.94 0.00 0.00 30 F 8.63 3.85 0.00 3.30 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 31 A 8.72 4.04 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 32 A 7.97 4.02 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 33 L 7.75 3.85 0.00 1.59 1.78 0.98 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 34 I 7.79 3.87 1.92 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.65 1.06 0.00 0.00 35 N 7.61 4.61 0.00 2.90 2.93 0.00 0.00 6.93 7.58 0.00 0.00 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 G 8.30 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.61 3.97 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 1.06 0.00 0.00 1.06 0.00 0.00 38 S 7.74 4.53 0.00 3.98 3.88 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 39 R 7.34 4.55 0.00 1.82 1.90 0.00 3.37 0.00 0.00 3.23 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.61 0.00 40 N 7.48 4.17 0.00 2.92 2.84 0.00 0.00 7.00 7.90 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 41 P 0.00 4.47 0.00 2.04 2.11 0.00 3.70 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.07 0.00 42 S 7.57 4.68 0.00 3.92 3.77 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 43 I 8.35 4.01 1.87 0.00 0.00 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.61 0.92 0.00 0.00 44 K 7.88 4.20 0.00 1.66 1.82 0.00 1.49 0.00 0.00 1.53 0.00 0.00 2.99 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.38 1.45 7.81 45 D 7.34 4.64 0.00 2.64 2.47 0.00 0.00 0.00 0.00 0.00 0.00 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 T 9.02 3.82 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 1.22 0.00 0.00 47 V 7.28 3.70 2.17 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 0.96 0.00 0.00 1.07 0.00 0.00 48 F 8.27 3.81 0.00 3.33 3.02 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 49 P 0.00 4.44 0.00 2.10 2.16 0.00 3.64 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.17 2.19 0.00 50 M 7.61 4.64 0.00 2.03 2.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.49 2.43 0.00 51 A 7.77 4.01 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.25 4.36 1.94 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.50 1.06 0.00 0.00 53 L 7.84 4.13 0.00 1.83 1.76 0.97 1.07 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 54 G 8.61 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.13 4.30 0.00 3.35 3.16 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.37 3.44 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 57 L 7.56 4.03 0.00 1.63 1.72 0.91 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 58 S 7.39 4.49 0.00 3.87 3.91 0.00 0.00 0.00 0.00 0.00 0.00 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 E 7.81 4.23 0.00 1.59 1.45 0.00 0.00 0.00 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 2.32 0.00 60 A 7.72 3.99 1.36 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 0.00 0.00 61 T 7.88 4.04 4.41 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 1.24 0.00 0.00 62 G 7.92 3.62 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 0.00 0.00 0.00 63 L 7.98 3.99 0.00 1.48 1.49 0.79 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 64 F 7.76 4.60 0.00 3.20 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 65 C 7.73 4.48 0.00 3.23 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 66 L 8.39 4.27 0.00 2.01 1.72 1.13 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 67 M 7.82 4.10 0.00 2.28 2.33 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.64 0.00 68 V 7.87 3.72 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.06 0.00 0.00 0.98 0.00 0.00 69 S 7.63 4.13 0.00 4.17 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 70 F 8.32 4.10 0.00 3.17 3.14 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 0.00 71 L 8.02 4.23 0.00 1.97 1.74 0.97 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 72 L 7.39 4.42 0.00 1.61 1.81 0.94 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 *73 L 7.85 4.14 0.00 1.41 1.48 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.