NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.5501 8.3144 120.1365 56.9257 33.9793 174.3209 2 I 4.6174 8.7365 122.5637 58.9551 42.2343 172.0594 3 D 5.3963 9.4969 124.3511 51.8354 45.6956 175.2291 4 G 4.1220 7.8216 107.5036 46.9107 0.0000 170.4779 5 Y 5.1832 8.1467 117.6101 55.0752 39.0855 173.8100 6 P 5.3686 0.0000 0.0000 62.3692 32.3194 176.2427 7 V 4.5854 7.8710 117.3581 59.3618 34.5282 173.7954 8 D 4.5104 8.3073 119.8307 54.8294 41.8355 176.5087 9 Y 3.8041 7.4796 115.8513 58.8855 37.8914 176.3455 10 W 5.0398 7.4037 117.3168 55.3922 31.6903 175.5760 11 N 4.3073 8.5313 113.7318 54.2346 35.6727 175.8537 12 C 4.3740 8.3050 118.1760 58.4675 44.0673 174.0219 13 K 4.5041 8.2040 127.1663 55.7255 33.2438 176.5117 14 R 4.7161 9.0550 133.0903 53.7775 30.7140 175.3894 15 I 3.3151 7.5122 121.1028 61.4039 37.5059 173.5286 16 C 5.2895 8.0111 119.6800 54.5040 47.2054 175.3076 17 W 4.5214 8.9157 135.0000 57.7241 30.0608 175.3781 18 Y 4.2258 8.5038 114.8018 56.8568 39.8767 174.9580 19 N 5.2478 8.4949 114.8625 51.9700 42.0976 174.4079 20 N 4.6921 8.7031 116.6860 56.5844 39.3857 177.0094 21 K 4.0017 8.1494 120.3873 59.3946 32.3235 178.1966 22 Y 3.5946 8.2499 116.8754 61.2875 37.9309 179.0706 23 C 4.3723 8.4116 118.5551 59.2352 40.9900 174.9530 24 N 4.2135 7.9144 119.1988 56.6243 38.4216 175.9167 25 D 4.2980 7.7818 118.1797 57.7103 41.6175 178.4402 26 L 4.0540 7.3653 118.1913 57.9762 41.5280 178.8325 27 C 4.2497 8.0791 116.4673 60.0415 34.4956 176.3842 28 K 4.5358 8.0625 121.9052 58.7345 31.3284 179.3067 29 G 3.7718 7.5777 105.1022 48.1066 0.0000 175.2482 30 L 4.1575 7.7052 119.4845 56.1383 42.0028 176.2804 31 K 3.9323 6.8190 122.4649 55.6911 33.6144 174.1740 32 A 4.9386 8.0205 123.7694 51.6314 18.7922 177.5893 33 D 4.2048 8.6061 123.2795 57.4922 41.9108 177.7235 34 S 4.4053 7.8264 119.6303 57.4971 61.7204 170.6065 35 G 4.2066 9.1992 111.0111 44.0032 0.0000 168.9591 36 Y 5.3805 8.2593 124.4908 53.8222 41.5604 173.8668 37 C 5.0665 8.9801 121.3542 55.4596 45.3012 173.0513 38 W 4.4915 8.9335 135.0000 56.7176 30.2356 176.9523 39 G 3.8483 8.2661 118.8832 43.6882 0.0000 170.0766 40 W 5.4742 6.7382 132.6925 56.8907 38.9200 174.2862 41 T 4.2003 7.2285 112.7559 62.0157 68.5332 173.5591 42 L 4.2649 8.2797 117.6443 52.7250 44.4264 178.1271 43 S 4.7432 7.8424 114.0589 58.3595 65.6602 176.6452 44 C 4.7976 7.7415 122.4691 57.1452 45.1723 171.9770 45 Y 4.7536 8.4161 123.6818 56.4972 41.5413 172.9841 46 C 5.3101 9.0930 123.6626 55.1694 44.8533 173.5725 47 Q 5.2022 8.5510 120.2610 56.1764 30.9580 174.5800 48 G 3.2117 7.7722 118.1642 45.7078 0.0000 171.1311 49 L 4.9798 7.5625 119.5187 52.2531 44.1015 174.1389 50 P 4.6808 0.0000 0.0000 62.2702 31.8046 176.9474 51 D 4.3535 8.5656 118.7607 56.8664 41.2032 176.3601 52 N 4.6137 8.0130 115.3114 53.3440 38.9867 174.0756 53 A 4.0259 7.9816 120.1275 52.6291 18.9984 177.8108 54 R 4.2184 8.5625 124.0832 56.2859 31.5293 175.4098 55 I 4.9604 8.0183 118.5563 59.2536 41.3342 174.2466 56 K 3.9900 8.7553 122.6783 57.3499 30.7466 175.6218 57 R 4.3746 8.2359 126.0414 56.9445 32.0042 175.4861 58 S 4.8559 7.9138 111.3707 56.6162 66.4180 173.4893 59 G 4.0972 8.5798 107.3669 44.8491 0.0000 172.7704 60 R 4.5794 7.7563 116.4840 53.8084 31.3169 176.5745 61 C 4.1723 8.9147 118.5510 58.0892 40.8815 174.5211 62 R 4.1496 8.5722 127.4687 55.9014 29.4711 176.0019 *63 A 4.0843 7.7677 125.0508 52.5164 18.8240 176.9426 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 K 8.31 4.55 0.00 1.77 1.88 0.00 1.48 0.00 0.00 1.70 0.00 0.00 2.83 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.45 7.81 2 I 8.74 4.62 1.87 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 1.25 1.86 1.00 0.00 0.00 3 D 9.50 5.40 0.00 2.73 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 4 G 7.82 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 0.00 0.00 0.00 5 Y 8.15 5.18 0.00 2.79 2.91 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 6 P 0.00 5.37 0.00 2.01 2.00 0.00 3.41 0.00 0.00 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.78 0.00 7 V 7.87 4.59 2.10 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 0.79 0.00 0.00 0.95 0.00 0.00 8 D 8.31 4.51 0.00 2.88 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 9 Y 7.48 3.80 0.00 1.43 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 10 W 7.40 5.04 0.00 3.34 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 11 N 8.53 4.31 0.00 2.93 2.95 0.00 0.00 7.13 7.68 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 12 C 8.30 4.37 0.00 3.10 3.20 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 0.00 0.00 0.00 0.00 13 K 8.20 4.50 0.00 1.74 1.75 0.00 2.06 0.00 0.00 1.81 0.00 0.00 3.01 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.37 1.42 7.81 14 R 9.05 4.72 0.00 2.20 1.87 0.00 3.71 0.00 0.00 3.51 7.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.87 0.00 15 I 7.51 3.32 1.94 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.34 0.99 0.00 0.00 16 C 8.01 5.29 0.00 2.97 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 17 W 8.92 4.52 0.00 3.34 3.21 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 18 Y 8.50 4.23 0.00 2.17 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 19 N 8.49 5.25 0.00 3.24 3.19 0.00 0.00 7.01 8.12 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 20 N 8.70 4.69 0.00 2.94 2.90 0.00 0.00 6.57 6.24 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 21 K 8.15 4.00 0.00 1.93 1.84 0.00 1.77 0.00 0.00 1.83 0.00 0.00 2.88 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.49 1.55 7.81 22 Y 8.25 3.59 0.00 3.37 2.91 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 23 C 8.41 4.37 0.00 3.16 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 24 N 7.91 4.21 0.00 3.05 2.91 0.00 0.00 6.69 8.49 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 25 D 7.78 4.30 0.00 2.67 2.54 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 0.00 0.00 0.00 0.00 26 L 7.37 4.05 0.00 1.76 1.61 0.79 0.83 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 27 C 8.08 4.25 0.00 3.23 3.22 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 0.00 0.00 0.00 0.00 28 K 8.06 4.54 0.00 1.83 1.83 0.00 1.76 0.00 0.00 2.03 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.64 1.30 7.81 29 G 7.58 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 0.00 0.00 0.00 30 L 7.71 4.16 0.00 1.73 1.69 0.83 0.80 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 K 6.82 3.93 0.00 1.83 1.98 0.00 1.78 0.00 0.00 1.70 0.00 0.00 2.98 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.41 1.11 7.81 32 A 8.02 4.94 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00 33 D 8.61 4.20 0.00 2.61 2.68 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 34 S 7.83 4.41 0.00 3.94 3.75 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.20 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 0.00 0.00 0.00 0.00 36 Y 8.26 5.38 0.00 3.23 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 37 C 8.98 5.07 0.00 3.32 3.18 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 38 W 8.93 4.49 0.00 3.85 3.29 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 39 G 8.27 3.85 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 0.00 0.00 0.00 40 W 6.74 5.47 0.00 3.11 3.21 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 41 T 7.23 4.20 2.98 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 0.29 0.00 0.00 42 L 8.28 4.26 0.00 1.85 1.36 0.23 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 0.00 0.00 0.00 0.00 0.00 0.00 43 S 7.84 4.74 0.00 3.90 3.75 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.74 4.80 0.00 3.30 3.17 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 45 Y 8.42 4.75 0.00 2.07 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 46 C 9.09 5.31 0.00 2.83 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 47 Q 8.55 5.20 0.00 1.79 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 7.53 0.00 0.00 0.00 0.00 0.00 2.05 1.89 0.00 48 G 7.77 3.21 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 0.00 0.00 0.00 49 L 7.56 4.98 0.00 1.77 1.74 0.90 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 50 P 0.00 4.68 0.00 2.23 2.21 0.00 3.68 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 1.93 0.00 51 D 8.57 4.35 0.00 2.64 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 52 N 8.01 4.61 0.00 2.70 2.79 0.00 0.00 6.98 7.98 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 53 A 7.98 4.03 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 54 R 8.56 4.22 0.00 1.84 1.60 0.00 3.19 0.00 0.00 3.42 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.55 0.00 55 I 8.02 4.96 1.99 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 1.40 0.74 0.93 0.00 0.00 56 K 8.76 3.99 0.00 1.80 1.90 0.00 1.40 0.00 0.00 1.52 0.00 0.00 2.54 0.00 0.00 2.65 0.00 0.00 0.00 0.00 1.41 1.37 7.81 57 R 8.24 4.37 0.00 1.93 1.96 0.00 3.33 0.00 0.00 3.22 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.55 0.00 58 S 7.91 4.86 0.00 3.87 3.76 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 59 G 8.58 4.10 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 0.00 0.00 0.00 60 R 7.76 4.58 0.00 1.93 1.93 0.00 3.11 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.65 0.00 61 C 8.91 4.17 0.00 3.01 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 62 R 8.57 4.15 0.00 2.18 2.31 0.00 3.64 0.00 0.00 3.32 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.81 0.00 *63 A 7.77 4.08 0.97 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 * Residues marked with a * may have inaccurate shift predictions.