NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4531 8.1633 120.3206 54.9831 33.7484 175.9349 2 T 3.7064 8.5297 116.4520 65.2735 68.2871 174.9985 3 K 3.9183 7.8444 120.5378 60.1933 32.9678 178.5295 4 Q 4.2794 7.8209 119.5037 57.5406 28.7016 177.6872 5 E 3.2626 8.1008 120.9939 58.4028 29.4208 178.9107 6 K 3.9301 8.1364 120.3732 59.6454 32.3378 179.0999 7 T 3.9274 8.0343 109.5807 64.3046 68.6531 176.5229 8 A 3.9218 7.5848 124.3290 54.9050 18.2442 179.3115 9 L 4.0510 7.6944 118.6472 58.4374 42.3189 178.9877 10 N 4.5346 8.5059 116.5143 56.2285 38.4456 177.4729 11 M 3.1195 7.9801 120.0307 57.9687 31.9311 178.5881 12 A 3.9782 7.9166 120.7610 54.7015 18.4452 179.7973 13 R 3.4711 7.8171 117.7999 59.4258 30.2052 178.6487 14 F 4.3691 7.9409 113.9567 59.7347 38.0450 177.6658 15 I 3.7831 7.4425 120.7326 64.1420 36.8595 178.2034 16 R 3.8566 7.7012 119.6985 59.4597 29.8950 178.7356 17 S 4.2304 8.0685 114.8846 61.9003 62.8247 176.8501 18 Q 4.1192 8.5627 121.0520 58.8956 28.5124 178.7831 19 T 3.9905 7.9606 110.7220 64.0963 68.9178 176.8619 20 L 3.9014 7.5407 122.1171 58.5102 42.1744 179.0303 21 T 4.3526 7.9493 117.0349 66.0251 68.2860 176.3829 22 L 4.0877 8.2933 122.3882 57.5191 42.0208 178.6766 23 L 3.9546 7.7850 120.3809 57.9809 41.9296 178.6781 24 E 3.9469 8.3574 118.6922 59.4223 29.4242 179.5648 25 K 4.0226 7.9179 118.1072 59.3863 32.2250 179.5052 26 L 4.0035 8.1599 119.4973 57.7529 41.6059 179.0714 27 N 4.3446 8.4723 117.3161 56.7123 38.6548 176.8640 28 E 4.0292 8.1470 119.2654 59.2115 29.6579 178.8001 29 L 4.1774 7.8480 119.5955 56.1046 41.8085 178.3861 *30 D 4.6513 7.7340 115.9158 53.5983 38.4504 181.4024 31 A 4.3843 7.5760 122.0631 52.8615 16.5491 177.9507 32 D 4.3631 8.2447 123.7054 57.0928 41.2264 177.8087 33 E 3.9505 8.0771 119.6490 59.3734 29.7707 178.7320 34 Q 4.0207 8.0431 117.4783 58.7721 28.8453 178.2808 35 A 4.0495 8.1264 121.9817 55.0105 18.3599 179.5031 36 D 4.2717 7.9447 117.4035 57.7339 40.9464 179.0625 37 I 3.7447 7.5771 120.0243 64.3984 37.0386 177.9697 38 C 4.1754 8.2067 119.5275 61.7512 31.4644 175.3015 39 E 3.9070 8.1656 121.3511 59.3663 29.4235 178.7281 40 S 4.3115 8.1190 113.2138 61.2931 62.3172 175.8320 41 L 3.9160 8.0478 123.2321 58.3365 41.9530 178.4560 42 H 4.1551 8.4302 118.1227 58.9215 29.7301 177.0980 43 D 4.4033 7.9639 120.7260 57.6729 40.6890 178.3593 44 H 4.2042 8.3574 116.2643 58.7379 28.7140 177.7139 45 A 4.0461 8.3692 122.9266 55.0800 18.0877 179.4688 46 D 4.3039 7.9534 117.0447 57.6353 40.9675 178.5519 47 E 3.9083 7.9836 119.3058 59.2388 29.4883 178.6569 48 L 3.9685 8.1221 120.4328 58.1538 42.1112 178.2308 49 Y 4.0892 8.1486 119.5909 60.7566 38.7189 178.3047 50 R 3.6981 8.2460 119.1321 59.1535 30.0153 179.0007 51 S 3.9730 7.9831 112.9380 61.6322 62.3326 176.0822 52 C 3.9528 8.2530 119.7322 62.5004 27.8385 175.8377 53 L 3.7662 7.8412 121.9905 57.7546 41.3241 178.8761 54 A 3.8770 7.6057 120.3200 54.7646 18.3437 179.0385 55 R 3.8590 7.2163 115.9954 57.8137 30.3748 176.9989 56 F 5.0060 7.7570 114.1360 56.9847 40.5631 175.6134 57 G 3.7471 8.0144 115.1850 45.7501 0.0000 173.6037 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 8.16 4.45 0.00 2.08 2.05 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.57 0.00 2 T 8.53 3.71 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 1.21 0.00 0.00 3 K 7.84 3.92 0.00 1.96 2.05 0.00 1.49 0.00 0.00 1.86 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.47 1.47 7.81 4 Q 7.82 4.28 0.00 2.17 2.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.96 0.00 0.00 0.00 0.00 0.00 2.47 2.19 0.00 5 E 8.10 3.26 0.00 2.05 1.55 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 1.73 2.17 0.00 6 K 8.14 3.93 0.00 2.04 1.88 0.00 1.55 0.00 0.00 1.73 0.00 0.00 3.10 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.50 7.81 7 T 8.03 3.93 4.25 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 0.00 0.00 0.00 1.23 0.00 0.00 8 A 7.58 3.92 1.16 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 0.00 0.00 9 L 7.69 4.05 0.00 1.91 1.96 0.86 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 10 N 8.51 4.53 0.00 3.02 2.97 0.00 0.00 7.02 7.23 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 11 M 7.98 3.12 0.00 1.76 2.09 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.78 2.58 0.00 12 A 7.92 3.98 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.82 3.47 0.00 2.14 2.10 0.00 3.13 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.05 0.00 14 F 7.94 4.37 0.00 3.22 3.23 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 15 I 7.44 3.78 1.72 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.59 0.89 0.00 0.00 16 R 7.70 3.86 0.00 1.87 1.97 0.00 2.64 0.00 0.00 2.89 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.57 0.00 17 S 8.07 4.23 0.00 4.18 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 18 Q 8.56 4.12 0.00 2.30 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.82 0.00 0.00 0.00 0.00 0.00 2.79 2.70 0.00 19 T 7.96 3.99 4.30 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 1.30 0.00 0.00 20 L 7.54 3.90 0.00 1.91 1.70 0.92 0.77 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 21 T 7.95 4.35 4.25 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 0.00 0.00 0.00 1.21 0.00 0.00 22 L 8.29 4.09 0.00 1.84 1.72 0.93 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 23 L 7.79 3.95 0.00 1.94 1.90 0.95 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 24 E 8.36 3.95 0.00 2.21 1.98 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 2.32 2.47 0.00 25 K 7.92 4.02 0.00 1.94 1.85 0.00 1.67 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.46 1.73 7.81 26 L 8.16 4.00 0.00 2.01 1.71 0.92 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 27 N 8.47 4.34 0.00 2.88 3.00 0.00 0.00 7.23 8.48 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 28 E 8.15 4.03 0.00 2.12 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.49 0.00 29 L 7.85 4.18 0.00 1.90 1.72 0.92 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 *30 D 7.73 4.65 0.00 2.91 2.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 A 7.58 4.38 1.35 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 0.00 0.00 0.00 32 D 8.24 4.36 0.00 2.70 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 8.08 3.95 0.00 2.03 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 0.00 2.37 2.40 0.00 34 Q 8.04 4.02 0.00 2.33 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.68 0.00 0.00 0.00 0.00 0.00 2.45 2.48 0.00 35 A 8.13 4.05 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 36 D 7.94 4.27 0.00 2.84 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.58 3.74 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 0.84 0.90 0.00 0.00 38 C 8.21 4.18 0.00 3.14 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 39 E 8.17 3.91 0.00 2.23 2.12 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 2.30 2.46 0.00 40 S 8.12 4.31 0.00 3.95 3.97 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 41 L 8.05 3.92 0.00 1.96 1.85 0.90 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 42 H 8.43 4.16 0.00 3.29 3.50 0.00 5.64 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 D 7.96 4.40 0.00 3.08 2.75 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 H 8.36 4.20 0.00 3.38 3.35 0.00 5.82 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 45 A 8.37 4.05 1.36 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 0.00 0.00 0.00 0.00 0.00 0.00 46 D 7.95 4.30 0.00 2.99 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 47 E 7.98 3.91 0.00 2.02 2.12 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 2.28 2.29 0.00 48 L 8.12 3.97 0.00 1.82 1.81 0.93 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 49 Y 8.15 4.09 0.00 3.11 3.12 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 50 R 8.25 3.70 0.00 2.02 1.91 0.00 3.19 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.88 0.00 51 S 7.98 3.97 0.00 3.96 3.97 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 52 C 8.25 3.95 0.00 3.09 3.13 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.84 3.77 0.00 1.27 1.48 0.78 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 54 A 7.61 3.88 1.24 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 0.00 0.00 0.00 55 R 7.22 3.86 0.00 1.25 0.66 0.00 2.84 0.00 0.00 2.45 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.09 1.36 0.00 56 F 7.76 5.01 0.00 3.09 2.90 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 0.00 0.00 0.00 57 G 8.01 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.