NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 5 R 4.4404 8.0600 119.1062 57.0852 31.5506 176.0871 6 Q 3.8248 8.6670 120.8071 56.4333 28.9307 172.2557 7 A 4.3581 8.4552 119.0309 51.9225 20.1623 177.1247 8 G 4.0653 8.2216 104.3946 45.1486 0.0000 174.5011 9 L 4.2148 7.7603 119.5200 54.5364 42.4368 176.1703 10 S 4.7818 8.1844 116.1032 56.7935 66.9837 174.4384 11 Y 4.0552 8.3625 120.9385 60.7664 38.4421 177.0792 12 I 3.6929 7.8853 120.3856 64.5264 37.2887 178.1775 13 R 4.0457 7.6085 119.1083 59.2905 29.8346 178.0791 14 Y 3.8707 7.5408 119.6193 60.7252 38.8864 177.5990 15 S 3.9182 8.1443 114.4039 61.2713 62.3492 175.6183 16 Q 3.8503 8.2449 122.5178 59.3935 28.7707 178.5483 17 I 3.5964 7.4745 120.1092 64.5910 37.3233 178.2173 18 C 3.8919 8.0613 117.5059 62.7980 27.7134 176.1487 19 A 3.9679 8.1611 121.2450 54.9520 17.9966 179.2933 20 K 3.9721 7.9423 117.1027 59.3298 32.3284 178.4763 21 A 4.0871 7.7465 120.1468 55.6427 18.3808 179.1408 22 V 3.4275 7.2954 114.6111 65.9283 32.3263 177.4424 *38 S 4.2330 7.7443 111.7885 58.0210 64.2745 173.5422 39 G 3.9275 7.7294 109.6998 47.5396 0.0000 174.3015 40 S 4.5589 8.2805 114.4179 59.4334 64.2069 176.2930 41 T 3.9825 8.5828 118.9920 67.7269 68.2438 174.3621 42 I 3.5680 7.2094 119.1528 60.5962 37.8797 174.9232 43 K 4.6071 8.2066 124.1237 54.4278 35.1056 175.8159 44 I 4.0606 8.2400 126.3609 61.2826 37.8312 176.4985 45 V 4.2664 7.9592 123.2450 60.4865 31.3944 172.4722 46 K 4.4713 8.1460 121.1669 54.6435 33.9581 177.6342 47 V 3.9753 8.1018 122.7066 63.0039 31.6548 174.2573 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 5 R 8.06 4.44 0.00 1.86 1.94 0.00 3.63 0.00 0.00 3.47 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.52 0.00 6 Q 8.67 3.82 0.00 2.25 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.59 6.91 0.00 0.00 0.00 0.00 0.00 2.22 2.48 0.00 7 A 8.46 4.36 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 8 G 8.22 4.07 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 L 7.76 4.21 0.00 1.81 1.65 0.94 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 10 S 8.18 4.78 0.00 4.07 4.02 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 11 Y 8.36 4.06 0.00 3.07 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 12 I 7.89 3.69 1.89 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 1.60 0.84 0.91 0.00 0.00 13 R 7.61 4.05 0.00 1.97 2.16 0.00 3.12 0.00 0.00 3.09 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.69 0.00 14 Y 7.54 3.87 0.00 2.91 2.66 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 15 S 8.14 3.92 0.00 3.46 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 16 Q 8.24 3.85 0.00 2.34 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.57 0.00 0.00 0.00 0.00 0.00 2.32 2.38 0.00 17 I 7.47 3.60 1.79 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.78 0.78 0.00 0.00 18 C 8.06 3.89 0.00 2.80 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 19 A 8.16 3.97 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 20 K 7.94 3.97 0.00 1.73 1.93 0.00 1.79 0.00 0.00 1.67 0.00 0.00 3.00 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.42 1.42 7.81 21 A 7.75 4.09 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 22 V 7.30 3.43 2.19 0.00 0.00 0.00 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 0.98 0.00 0.00 *38 S 7.74 4.23 0.00 4.03 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 39 G 7.73 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 0.00 0.00 0.00 40 S 8.28 4.56 0.00 3.92 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 T 8.58 3.98 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 42 I 7.21 3.57 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 1.30 0.72 0.91 0.00 0.00 43 K 8.21 4.61 0.00 1.63 1.62 0.00 1.66 0.00 0.00 1.70 0.00 0.00 3.14 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.30 1.48 7.81 44 I 8.24 4.06 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 1.30 0.92 0.91 0.00 0.00 45 V 7.96 4.27 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 0.86 0.00 0.00 0.93 0.00 0.00 46 K 8.15 4.47 0.00 1.89 1.81 0.00 1.59 0.00 0.00 1.63 0.00 0.00 2.80 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.33 1.40 7.81 47 V 8.10 3.98 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 0.79 0.00 0.00 0.93 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.