NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4493 8.2893 120.3261 54.1445 33.6102 174.9898 2 P 4.9235 0.0000 0.0000 62.1626 31.7853 175.9464 3 R 4.4410 9.6812 119.8893 56.5878 30.8162 177.8696 4 L 4.3750 8.1208 111.0750 54.9530 38.4487 174.1829 5 K 4.3905 7.8973 124.0215 56.4808 31.4044 174.8265 6 V 4.1119 8.7752 125.2845 61.9315 33.3044 174.5619 7 K 4.8313 8.7920 128.4450 54.1039 34.8907 174.4833 8 L 4.0942 8.1952 128.9768 55.9509 42.7596 177.3251 9 V 4.7962 8.7807 117.8185 60.6123 33.7832 175.7339 10 K 4.3382 7.8068 121.8768 54.4954 34.6539 175.4205 11 S 4.0368 8.9024 121.1817 58.5034 62.4999 172.0527 12 P 4.3053 0.0000 0.0000 63.1517 31.3648 175.5123 13 I 3.8612 7.1906 119.6365 65.1716 36.7299 175.8195 14 G 4.0602 9.0570 113.9994 45.5818 0.0000 172.7957 15 Y 4.3306 8.1282 117.2829 56.0988 39.3545 173.9369 16 P 4.2290 0.0000 0.0000 62.6187 33.3914 176.8330 17 K 3.8559 8.8189 122.5728 60.0104 32.0653 178.1187 18 D 4.3893 8.1812 118.3494 56.9821 39.1140 178.3444 19 Q 4.0238 8.2443 119.3532 58.6703 28.6144 179.3726 20 K 4.0075 8.0640 118.3278 59.2235 31.9303 179.2599 21 A 4.0202 7.8501 120.6614 54.6051 18.3333 179.2846 22 A 3.9269 8.3644 119.8150 55.6264 18.4581 179.8833 23 L 3.9488 7.8285 117.1401 57.8367 41.7188 179.7842 24 K 4.0448 7.8103 119.5981 59.1739 31.8645 178.8397 25 A 4.1291 8.0827 121.0509 54.9877 18.4514 179.3536 26 L 4.1429 8.1768 117.0662 55.8133 41.7216 178.0054 27 G 3.7910 7.6764 104.9730 45.8017 0.0000 172.9704 28 L 4.7028 8.0649 120.5903 53.0433 41.7047 175.8579 29 R 4.2081 8.4070 124.7103 57.5677 31.4047 178.0608 30 R 4.2925 7.4558 119.2974 55.4130 31.7007 176.5251 31 L 4.1141 8.0502 118.9842 56.0906 42.1905 178.6993 32 Q 3.8933 9.2875 121.4524 55.9993 28.3188 173.1875 33 Q 3.9474 7.5046 119.0338 56.8688 29.7349 176.2673 34 E 4.6752 8.7149 125.8185 56.2463 31.2939 176.3384 35 R 4.4442 8.9593 121.5564 55.6253 34.1500 174.3948 36 V 4.5970 8.5495 120.5781 60.6041 31.6335 175.1464 37 L 4.6627 9.3282 126.9646 52.5568 44.4981 177.9260 38 E 4.4514 8.4697 120.7216 56.7195 29.4378 176.9378 39 D 4.7512 8.3805 119.3029 53.5016 42.4164 176.5930 40 T 4.1098 7.9005 108.6149 60.5917 70.3199 172.6158 41 P 4.2149 0.0000 0.0000 65.6395 31.1041 178.8738 42 A 3.8430 7.9804 119.1535 55.0663 18.2986 179.6507 43 I 3.7224 7.7512 118.3742 64.5336 36.9824 178.7133 44 R 3.9734 8.2025 118.9921 59.6467 29.9399 179.4548 45 G 4.5493 8.8699 106.5917 47.9245 0.0000 175.4538 46 N 4.4261 7.8594 117.9492 55.5854 38.5228 177.7645 47 V 3.7000 7.4851 118.7188 66.6713 31.8444 176.8896 48 E 3.8642 10.1479 118.1652 57.8992 28.8630 178.7796 49 K 4.1331 7.7296 126.9235 58.9790 32.5924 177.2724 50 V 4.1581 7.0639 108.6390 61.1798 33.4837 177.7385 51 A 4.3997 8.4822 125.2457 55.4383 18.4805 179.0765 52 H 4.5357 8.0948 108.7702 56.7422 29.0908 175.6013 53 L 4.5079 9.2230 120.0428 54.2439 43.8580 176.1494 54 V 4.9219 7.1075 115.7184 59.6950 34.7671 175.3550 55 R 4.6034 8.3511 120.1410 54.5667 32.3080 175.4761 56 V 4.9236 8.2975 123.2685 60.7505 34.2801 173.9333 57 E 4.7651 8.3674 123.5366 55.2089 33.2365 173.8054 58 V 4.6536 8.2469 116.6078 60.0739 33.7671 175.4062 59 V 4.3933 8.0181 124.2049 61.9396 35.7736 175.5604 *60 E 4.1603 8.6355 118.8624 56.1851 30.3181 176.7305 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 8.29 4.45 0.00 2.06 2.21 0.00 0.00 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.61 2.53 0.00 2 P 0.00 4.92 0.00 2.34 2.19 0.00 3.87 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.00 0.00 3 R 9.68 4.44 0.00 1.89 1.89 0.00 3.48 0.00 0.00 3.29 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.62 0.00 4 L 8.12 4.37 0.00 1.77 1.81 1.03 1.08 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 5 K 7.90 4.39 0.00 1.70 1.77 0.00 1.65 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.52 1.43 7.81 6 V 8.78 4.11 2.06 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 0.91 0.00 0.00 0.94 0.00 0.00 7 K 8.79 4.83 0.00 1.82 1.73 0.00 1.70 0.00 0.00 1.56 0.00 0.00 2.75 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.30 1.56 7.81 8 L 8.20 4.09 0.00 1.78 1.53 0.92 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 9 V 8.78 4.80 2.06 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 0.83 0.00 0.00 1.00 0.00 0.00 10 K 7.81 4.34 0.00 1.62 1.54 0.00 1.84 0.00 0.00 1.64 0.00 0.00 3.05 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.30 1.43 7.81 11 S 8.90 4.04 0.00 3.87 3.83 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 12 P 0.00 4.31 0.00 2.25 2.14 0.00 3.74 0.00 0.00 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 1.95 0.00 13 I 7.19 3.86 1.93 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 1.26 0.44 0.94 0.00 0.00 14 G 9.06 4.06 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 0.00 0.00 0.00 15 Y 8.13 4.33 0.00 3.08 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 16 P 0.00 4.23 0.00 2.22 2.09 0.00 3.95 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.18 2.20 0.00 17 K 8.82 3.86 0.00 1.87 1.86 0.00 1.64 0.00 0.00 1.88 0.00 0.00 3.15 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.53 1.62 7.81 18 D 8.18 4.39 0.00 2.92 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 19 Q 8.24 4.02 0.00 2.36 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.93 0.00 0.00 0.00 0.00 0.00 2.53 2.56 0.00 20 K 8.06 4.01 0.00 2.07 1.87 0.00 1.70 0.00 0.00 1.68 0.00 0.00 3.27 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.49 1.52 7.81 21 A 7.85 4.02 1.33 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 22 A 8.36 3.93 1.33 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 23 L 7.83 3.95 0.00 1.89 1.86 0.84 0.78 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 24 K 7.81 4.04 0.00 1.77 1.90 0.00 1.63 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.43 1.45 7.81 25 A 8.08 4.13 1.32 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 0.00 0.00 0.00 0.00 0.00 0.00 26 L 8.18 4.14 0.00 1.58 1.73 0.90 0.84 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 27 G 7.68 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 28 L 8.06 4.70 0.00 1.57 1.60 0.91 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 29 R 8.41 4.21 0.00 1.75 1.82 0.00 3.15 0.00 0.00 3.22 7.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.57 0.00 30 R 7.46 4.29 0.00 1.79 1.86 0.00 3.20 0.00 0.00 3.22 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 31 L 8.05 4.11 0.00 1.70 1.57 0.92 0.77 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 32 Q 9.29 3.89 0.00 2.18 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.83 0.00 0.00 0.00 0.00 0.00 2.25 2.41 0.00 33 Q 7.50 3.95 0.00 2.13 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.89 0.00 0.00 0.00 0.00 0.00 2.35 2.36 0.00 34 E 8.71 4.68 0.00 1.88 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 2.33 2.36 0.00 35 R 8.96 4.44 0.00 1.80 1.70 0.00 3.19 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.60 0.00 36 V 8.55 4.60 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 0.75 0.00 0.00 0.93 0.00 0.00 37 L 9.33 4.66 0.00 1.49 1.55 0.91 0.72 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 38 E 8.47 4.45 0.00 1.90 1.92 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 2.29 2.37 0.00 39 D 8.38 4.75 0.00 2.58 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 40 T 7.90 4.11 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 1.21 0.00 0.00 41 P 0.00 4.21 0.00 2.18 2.13 0.00 3.60 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.14 0.00 42 A 7.98 3.84 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 43 I 7.75 3.72 2.02 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 1.52 1.10 0.94 0.00 0.00 44 R 8.20 3.97 0.00 2.09 2.08 0.00 3.16 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.78 0.00 45 G 8.87 4.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 7.86 4.43 0.00 2.82 2.85 0.00 0.00 6.72 7.56 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 47 V 7.49 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 0.81 0.00 0.00 0.99 0.00 0.00 48 E 10.15 3.86 0.00 2.31 1.84 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 2.33 2.60 0.00 49 K 7.73 4.13 0.00 1.88 2.01 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.49 1.57 7.81 50 V 7.06 4.16 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 0.67 0.00 0.00 1.00 0.00 0.00 51 A 8.48 4.40 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 52 H 8.09 4.54 0.00 3.29 3.46 0.00 5.67 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 L 9.22 4.51 0.00 1.53 1.59 0.51 -0.09 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 54 V 7.11 4.92 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 0.66 0.00 0.00 0.97 0.00 0.00 55 R 8.35 4.60 0.00 1.71 1.84 0.00 3.07 0.00 0.00 3.08 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.51 0.00 56 V 8.30 4.92 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 1.08 0.00 0.00 0.91 0.00 0.00 57 E 8.37 4.77 0.00 2.03 1.70 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 2.27 2.34 0.00 58 V 8.25 4.65 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 0.72 0.00 0.00 0.93 0.00 0.00 59 V 8.02 4.39 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 1.04 0.00 0.00 0.98 0.00 0.00 *60 E 8.64 4.16 0.00 1.77 1.75 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.