NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 Y 5.0672 8.0027 118.3021 57.8668 40.4597 173.2581 3 K 4.7127 9.1679 123.8693 54.0117 34.7458 169.5164 4 V 4.6079 10.0136 131.0903 61.4285 33.8091 174.0557 5 K 4.5401 8.9808 128.4122 55.0254 33.5150 175.7531 6 V 4.9616 7.8076 124.4845 61.2011 34.9821 173.4354 7 Y 5.1325 9.4264 125.7322 56.4234 40.5280 174.6682 8 V 5.0734 9.1882 125.9490 61.1784 33.7284 174.6479 9 S 5.0302 8.9082 121.7165 56.2642 66.7682 173.5201 10 L 4.5565 8.6232 121.6376 54.7538 42.1986 177.4743 11 K 4.6234 9.1052 122.1981 55.8108 32.8494 177.5411 12 E 3.8858 9.0590 123.5597 59.7037 29.3018 178.4312 13 S 4.3507 8.0109 108.8539 58.8770 63.4380 173.4541 14 V 4.2413 7.7158 122.4717 61.1205 32.4662 175.4826 15 L 4.1801 8.3997 127.2179 54.8415 42.2678 176.6787 16 D 4.8356 8.2416 122.2447 51.1495 41.1069 174.3264 17 P 4.2333 0.0000 0.0000 65.2064 31.3575 178.2748 18 Q 4.0118 8.2012 119.1628 59.1275 29.1280 178.2880 19 G 3.6584 8.4061 108.1509 47.3166 0.0000 175.5569 20 S 4.2075 8.4427 115.5836 61.0375 62.3880 176.2388 21 A 4.0504 8.0886 123.6683 54.9802 18.1654 179.7804 22 V 3.5564 7.7991 116.8667 66.0502 31.5456 178.0101 23 Q 3.8706 8.6997 119.7314 59.3096 28.8747 177.7106 24 H 4.1241 8.0977 118.4919 59.2761 29.7015 177.0573 25 A 3.9258 7.6601 120.8300 55.1809 18.4496 179.1416 26 L 4.2756 8.1122 117.5557 58.3858 41.4715 179.5637 27 H 4.3366 8.1730 115.0226 58.7597 29.0962 179.8576 28 S 4.3872 7.8226 118.0850 58.0051 62.1527 175.2551 *30 T 4.0642 7.6490 108.5613 61.5089 71.0267 174.3264 31 Y 5.1788 7.5906 121.0579 57.0732 36.6817 176.4919 32 N 4.5837 7.7940 114.9861 54.5211 39.5831 176.5854 33 E 4.1043 8.0893 116.7623 57.6111 30.3626 176.4538 34 V 3.9971 7.6278 120.3899 62.8420 31.5652 175.3427 35 Q 4.3584 8.7092 126.7787 57.7716 29.5233 175.6890 36 D 5.4587 7.5222 113.4631 53.0290 43.9130 174.1753 37 V 4.3724 8.3270 123.2065 61.0610 34.1607 174.3137 38 R 5.0353 8.6794 125.6204 54.4177 32.4448 174.7873 39 I 4.5673 9.7545 125.4420 59.4980 39.6082 175.3128 40 G 4.1034 8.3713 115.8197 44.5370 0.0000 171.2583 41 K 4.8258 9.2715 119.9698 54.9029 36.7206 174.9686 42 Y 5.2828 8.2622 122.2964 54.5895 42.7138 174.2449 *44 E 4.1039 8.5463 119.9342 56.1016 30.7470 175.4838 45 L 4.6930 8.8255 125.1289 53.1106 44.6494 175.7361 46 T 4.9724 8.5279 121.0973 62.6241 69.4615 174.2871 47 I 4.8473 9.0118 119.8493 59.0498 40.8113 174.7327 48 E 4.5199 8.6351 121.3190 54.6011 31.4032 176.1510 49 K 4.3240 8.1869 119.8958 56.8560 32.9429 176.9209 50 S 4.5172 7.8985 113.9203 57.7692 65.0743 173.0922 51 D 4.4365 8.6482 118.4041 57.2713 41.2383 177.7001 52 R 4.1532 7.3821 117.8405 55.8773 30.8635 176.7053 53 D 4.6245 8.3862 120.6727 53.5994 43.0441 177.4497 54 L 3.9315 8.4791 124.7330 58.4999 42.1953 179.2205 55 D 4.5457 8.0283 119.8286 55.9961 39.4367 178.5199 56 V 3.5797 7.7166 119.1918 65.4606 31.4011 177.6129 57 L 3.8707 7.7217 118.9626 58.2255 42.0716 178.8068 58 V 3.4507 7.3303 116.7462 65.7910 31.5281 177.8016 59 K 4.1350 7.7770 117.8371 59.2628 31.8257 179.4843 60 E 4.1656 7.7796 115.5811 57.2449 29.0062 178.6017 *62 C 4.1458 8.2444 118.1712 59.8625 29.8737 176.2865 63 E 3.9270 8.0777 117.8198 59.1622 29.1680 178.6650 64 K 4.1779 8.2897 117.7578 58.3680 32.6383 177.2370 65 L 4.5564 7.6682 116.8587 56.5594 44.7549 177.0706 66 L 4.0382 8.0557 116.2430 57.0514 41.7277 177.3386 67 A 4.8082 7.8921 118.7240 50.3411 22.1696 175.6613 68 N 4.6699 9.1455 120.7228 51.9863 37.5747 175.8999 69 T 4.7127 8.1873 111.9253 62.2681 69.0105 175.9591 70 V 3.8446 8.0167 122.9518 64.8570 31.9223 176.4335 71 I 4.5240 7.7483 110.4333 59.8810 39.6560 174.2927 72 E 5.2201 8.5451 121.3124 54.7375 32.7424 175.0801 73 D 5.3830 9.4668 123.2078 53.2530 43.7440 174.9957 74 Y 5.9270 8.1860 117.2410 55.0352 41.2494 174.4459 75 R 4.9965 8.8510 116.7657 55.0419 32.9322 173.1644 76 Y 6.2064 8.2058 117.4024 54.8557 42.1889 173.4934 77 E 4.8384 8.9866 118.2586 54.7387 34.2472 174.5721 78 V 4.9481 8.5171 121.8223 61.2850 34.5009 174.2476 79 E 4.9028 8.9909 125.3586 54.4656 34.1343 175.8193 80 E 4.3354 8.7774 120.5207 56.5675 29.7952 175.8461 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 2 Y 8.00 5.07 0.00 2.96 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 K 9.17 4.71 0.00 1.85 1.72 0.00 1.64 0.00 0.00 1.64 0.00 0.00 2.88 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.34 1.47 7.81 4 V 10.01 4.61 2.02 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 0.82 0.00 0.00 0.90 0.00 0.00 5 K 8.98 4.54 0.00 1.90 1.70 0.00 1.86 0.00 0.00 1.87 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.47 1.45 7.81 6 V 7.81 4.96 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.00 0.00 0.86 0.00 0.00 7 Y 9.43 5.13 0.00 3.05 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 0.00 8 V 9.19 5.07 2.14 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 0.89 0.00 0.00 1.04 0.00 0.00 9 S 8.91 5.03 0.00 3.95 3.95 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 L 8.62 4.56 0.00 1.57 1.67 0.94 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 11 K 9.11 4.62 0.00 1.79 1.74 0.00 1.72 0.00 0.00 1.68 0.00 0.00 3.05 0.00 0.00 3.20 0.00 0.00 0.00 0.00 1.85 1.48 7.81 12 E 9.06 3.89 0.00 1.91 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 2.30 2.33 0.00 13 S 8.01 4.35 0.00 4.02 3.96 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 14 V 7.72 4.24 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 0.81 0.00 0.00 0.98 0.00 0.00 15 L 8.40 4.18 0.00 1.68 1.59 0.92 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.24 4.84 0.00 2.72 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 17 P 0.00 4.23 0.00 2.30 2.30 0.00 3.82 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 2.08 2.03 0.00 18 Q 8.20 4.01 0.00 2.15 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.95 0.00 0.00 0.00 0.00 0.00 2.43 2.43 0.00 19 G 8.41 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.44 4.21 0.00 3.89 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 21 A 8.09 4.05 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 22 V 7.80 3.56 2.22 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 0.98 0.00 0.00 0.94 0.00 0.00 23 Q 8.70 3.87 0.00 2.17 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.57 0.00 0.00 0.00 0.00 0.00 2.09 2.24 0.00 24 H 8.10 4.12 0.00 3.36 3.51 0.00 5.84 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 25 A 7.66 3.93 1.37 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 0.00 0.00 0.00 0.00 0.00 26 L 8.11 4.28 0.00 1.92 1.88 0.89 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 27 H 8.17 4.34 0.00 3.32 3.35 0.00 5.68 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 S 7.82 4.39 0.00 3.95 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 *30 T 7.65 4.06 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 1.06 0.00 0.00 31 Y 7.59 5.18 0.00 3.29 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 32 N 7.79 4.58 0.00 2.68 2.79 0.00 0.00 7.26 7.66 0.00 0.00 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 8.09 4.10 0.00 2.15 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 2.45 2.30 0.00 34 V 7.63 4.00 2.18 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 0.79 0.00 0.00 1.01 0.00 0.00 35 Q 8.71 4.36 0.00 2.10 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.48 0.00 0.00 0.00 0.00 0.00 2.49 2.29 0.00 36 D 7.52 5.46 0.00 2.57 2.48 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 37 V 8.33 4.37 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 0.98 0.00 0.00 0.92 0.00 0.00 38 R 8.68 5.04 0.00 1.80 1.82 0.00 3.40 0.00 0.00 3.35 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.55 0.00 39 I 9.75 4.57 1.89 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 1.24 0.58 0.93 0.00 0.00 40 G 8.37 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 41 K 9.27 4.83 0.00 1.64 1.66 0.00 1.62 0.00 0.00 1.58 0.00 0.00 2.81 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.37 1.39 7.81 42 Y 8.26 5.28 0.00 2.85 2.80 0.00 0.00 0.00 0.00 0.00 0.00 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 8.55 4.10 0.00 1.81 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 1.91 2.04 0.00 45 L 8.83 4.69 0.00 1.48 1.48 0.79 0.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 46 T 8.53 4.97 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 1.27 0.00 0.00 47 I 9.01 4.85 1.90 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.83 0.90 0.00 0.00 48 E 8.64 4.52 0.00 2.06 1.95 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 2.20 2.30 0.00 49 K 8.19 4.32 0.00 1.73 1.81 0.00 1.78 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.51 1.16 7.81 50 S 7.90 4.52 0.00 3.92 3.84 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 51 D 8.65 4.44 0.00 2.66 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 R 7.38 4.15 0.00 1.80 1.85 0.00 3.20 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.60 0.00 53 D 8.39 4.62 0.00 2.73 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 54 L 8.48 3.93 0.00 1.71 1.64 0.75 0.72 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 55 D 8.03 4.55 0.00 3.02 3.01 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 0.00 0.00 0.00 56 V 7.72 3.58 2.20 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 1.02 0.00 0.00 0.95 0.00 0.00 57 L 7.72 3.87 0.00 1.64 1.88 0.87 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 58 V 7.33 3.45 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 -0.15 0.00 0.00 0.62 0.00 0.00 59 K 7.78 4.13 0.00 1.95 1.91 0.00 1.82 0.00 0.00 1.78 0.00 0.00 3.10 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.81 1.78 7.81 60 E 7.78 4.17 0.00 2.15 1.90 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 2.31 2.46 0.00 *62 C 8.24 4.15 0.00 2.23 1.61 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 63 E 8.08 3.93 0.00 1.89 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 2.46 2.47 0.00 64 K 8.29 4.18 0.00 1.75 1.82 0.00 1.61 0.00 0.00 1.60 0.00 0.00 2.90 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.44 7.81 65 L 7.67 4.56 0.00 1.46 1.52 0.89 0.91 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 66 L 8.06 4.04 0.00 1.49 1.63 0.82 0.54 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 67 A 7.89 4.81 1.23 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 0.00 0.00 68 N 9.15 4.67 0.00 2.72 2.75 0.00 0.00 7.07 7.36 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 69 T 8.19 4.71 4.35 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 1.39 0.00 0.00 70 V 8.02 3.84 2.22 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 0.81 0.00 0.00 0.97 0.00 0.00 71 I 7.75 4.52 1.89 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 1.51 1.11 0.92 0.00 0.00 72 E 8.55 5.22 0.00 2.08 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 0.00 2.26 2.28 0.00 73 D 9.47 5.38 0.00 2.68 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 74 Y 8.19 5.93 0.00 2.98 2.92 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 R 8.85 5.00 0.00 1.81 1.99 0.00 2.77 0.00 0.00 3.30 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.72 0.00 76 Y 8.21 6.21 0.00 3.23 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 77 E 8.99 4.84 0.00 2.07 1.90 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 2.30 2.46 0.00 78 V 8.52 4.95 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 0.58 0.00 0.00 1.06 0.00 0.00 79 E 8.99 4.90 0.00 2.01 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 2.27 2.29 0.00 80 E 8.78 4.34 0.00 2.05 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 2.22 2.23 0.00 * Residues marked with a * may have inaccurate shift predictions.