NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3582 8.3049 120.3282 54.4819 33.3402 174.7063 2 K 3.6514 8.6516 121.5470 56.6257 31.9915 175.6623 3 R 4.3812 8.1895 123.6306 55.3053 32.1220 176.8942 4 T 3.9199 8.5324 109.8527 64.4823 68.7594 174.4752 5 W 4.8148 8.1706 133.0910 56.7261 30.1540 175.4056 6 Q 4.2001 7.8735 125.8329 51.9540 28.6767 172.4641 7 P 3.1827 0.0000 0.0000 63.0605 31.5934 177.2924 8 N 4.4837 8.1867 119.7948 51.5286 40.6784 174.6380 9 R 3.9216 8.6578 128.2639 59.5077 30.1747 178.5329 10 R 3.8578 7.9631 117.4203 59.3731 30.1116 177.8800 11 K 3.9135 8.1609 118.6912 59.6793 32.1751 178.0912 12 R 3.9788 8.3037 118.6897 59.6070 30.0600 178.1309 13 A 3.9916 8.3683 120.5639 55.1246 18.2441 179.1590 14 K 3.7754 8.5855 117.4362 60.1502 32.2438 178.8213 15 T 4.0797 8.2909 114.6423 66.4309 68.5921 176.5302 16 H 5.0822 7.7218 115.0467 54.7117 29.9815 175.6207 17 G 3.9417 7.5263 108.6625 44.2238 0.0000 175.0305 18 F 4.0321 8.6578 121.4917 61.3893 39.5219 177.4946 19 R 4.0473 8.2853 117.0580 58.9819 29.0797 178.8102 20 A 3.9572 7.8682 120.2012 55.1731 18.4503 179.5208 21 R 3.7612 8.0494 116.6785 59.8756 29.9633 178.8943 22 M 3.8170 7.6204 116.9915 59.2958 32.0106 178.3032 23 R 3.7755 7.6013 115.4406 59.4872 30.8811 176.6445 24 T 4.1616 7.2829 110.0431 60.9618 68.0018 174.3203 25 P 4.4680 0.0000 0.0000 65.2168 31.2687 179.1535 26 G 3.6396 8.1291 106.4973 47.8136 0.0000 176.0777 27 G 3.9166 7.9239 109.7078 46.7267 0.0000 175.7255 28 R 3.8166 7.7604 119.7559 59.0767 30.0820 179.1331 29 K 3.6475 7.6984 118.1271 59.2920 32.1220 178.9977 30 V 3.6037 7.6270 118.8025 65.5870 31.4039 178.1314 31 L 3.9000 7.8258 118.8469 57.6940 41.5057 178.9312 32 K 3.8176 8.5939 120.2941 59.8680 31.8579 178.5564 33 R 3.8979 8.3401 118.9408 59.4851 30.1280 178.7980 34 R 3.9587 7.8922 117.8382 59.2537 29.8047 178.9828 35 R 3.9692 8.5976 118.8850 59.2774 29.8238 178.0098 36 Q 3.9368 7.7858 117.8269 57.9453 29.1991 177.1242 37 K 4.2121 7.6346 120.0791 57.1164 32.3768 176.9874 38 G 4.0439 7.5730 106.6379 45.6282 0.0000 173.7708 39 R 4.1841 7.5849 118.0848 55.5308 30.6126 177.6761 40 W 4.4471 8.8478 121.7650 58.7150 29.4456 176.3398 41 R 4.5861 7.8250 116.0683 54.0941 30.9947 175.3561 42 L 4.0699 8.6286 123.2273 57.5179 42.0042 178.0743 43 T 4.5023 7.5307 111.5477 59.7483 68.9933 172.5166 44 P 4.4041 0.0000 0.0000 62.2126 31.9526 176.0947 45 A 4.3668 8.3641 124.2741 51.5414 19.3117 177.6283 46 V 4.2593 7.9834 120.8126 62.1384 34.3355 172.2419 47 R 4.7262 8.4869 122.7915 54.4672 32.5570 173.0713 48 K 4.4891 8.3066 118.8492 55.1228 35.3484 177.4097 *49 R 4.1415 8.3615 116.8176 56.8210 30.0213 172.1403 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 4.36 0.00 2.03 2.08 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.58 0.00 2 K 8.65 3.65 0.00 1.81 1.81 0.00 1.63 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.58 7.81 3 R 8.19 4.38 0.00 1.86 1.93 0.00 3.41 0.00 0.00 3.30 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.60 0.00 4 T 8.53 3.92 4.31 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 1.26 0.00 0.00 5 W 8.17 4.81 0.00 3.20 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 6 Q 7.87 4.20 0.00 1.87 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.21 6.58 0.00 0.00 0.00 0.00 0.00 2.46 2.20 0.00 7 P 0.00 3.18 0.00 1.94 1.59 0.00 3.38 0.00 0.00 2.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.76 0.00 8 N 8.19 4.48 0.00 2.63 2.55 0.00 0.00 7.19 7.65 0.00 0.00 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 8.66 3.92 0.00 1.88 2.01 0.00 3.19 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.72 0.00 10 R 7.96 3.86 0.00 1.87 1.92 0.00 3.19 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.70 0.00 11 K 8.16 3.91 0.00 1.99 1.98 0.00 1.67 0.00 0.00 1.73 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.50 1.59 7.81 12 R 8.30 3.98 0.00 2.02 2.14 0.00 3.53 0.00 0.00 3.35 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.92 0.00 13 A 8.37 3.99 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 14 K 8.59 3.78 0.00 1.99 1.88 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.56 7.81 15 T 8.29 4.08 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 0.87 0.00 0.00 16 H 7.72 5.08 0.00 3.18 3.30 0.00 5.66 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.53 3.94 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 F 8.66 4.03 0.00 3.21 3.05 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 0.00 0.00 0.00 0.00 19 R 8.29 4.05 0.00 1.98 2.04 0.00 3.24 0.00 0.00 3.40 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.87 0.00 20 A 7.87 3.96 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.05 3.76 0.00 1.70 1.91 0.00 3.42 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.75 0.00 22 M 7.62 3.82 0.00 1.91 2.28 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.04 0.00 23 R 7.60 3.78 0.00 1.99 1.92 0.00 3.32 0.00 0.00 3.15 7.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.81 0.00 24 T 7.28 4.16 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 1.26 0.00 0.00 25 P 0.00 4.47 0.00 2.29 2.28 0.00 3.73 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.02 0.00 26 G 8.13 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 7.92 3.92 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 0.00 0.00 0.00 28 R 7.76 3.82 0.00 1.84 1.95 0.00 3.10 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.85 0.00 29 K 7.70 3.65 0.00 1.95 1.94 0.00 1.62 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.44 7.81 30 V 7.63 3.60 2.27 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 0.96 0.00 0.00 0.95 0.00 0.00 31 L 7.83 3.90 0.00 1.86 1.65 0.40 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.59 3.82 0.00 1.77 1.98 0.00 1.63 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.48 7.81 33 R 8.34 3.90 0.00 2.16 2.00 0.00 3.14 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 34 R 7.89 3.96 0.00 2.18 1.99 0.00 3.19 0.00 0.00 3.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.71 0.00 35 R 8.60 3.97 0.00 2.03 1.96 0.00 3.12 0.00 0.00 3.14 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 36 Q 7.79 3.94 0.00 2.15 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.05 6.78 0.00 0.00 0.00 0.00 0.00 2.37 2.37 0.00 37 K 7.63 4.21 0.00 1.89 1.96 0.00 1.83 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.44 1.45 7.81 38 G 7.57 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 0.00 0.00 0.00 0.00 39 R 7.58 4.18 0.00 2.01 1.94 0.00 3.32 0.00 0.00 3.20 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.77 0.00 40 W 8.85 4.45 0.00 3.21 3.31 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 41 R 7.83 4.59 0.00 1.82 2.09 0.00 3.27 0.00 0.00 3.30 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.72 0.00 42 L 8.63 4.07 0.00 1.79 1.81 1.09 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.53 4.50 4.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 44 P 0.00 4.40 0.00 2.15 2.00 0.00 3.95 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 2.05 2.08 0.00 45 A 8.36 4.37 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 46 V 7.98 4.26 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 0.81 0.00 0.00 1.02 0.00 0.00 47 R 8.49 4.73 0.00 1.89 1.90 0.00 3.09 0.00 0.00 3.24 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.70 0.00 48 K 8.31 4.49 0.00 1.73 1.77 0.00 1.80 0.00 0.00 1.76 0.00 0.00 2.91 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.33 7.81 *49 R 8.36 4.14 0.00 1.57 1.74 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.