NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3514 8.3049 120.3288 54.8905 33.3314 174.6826 2 K 3.9856 8.0109 120.8856 56.0087 31.0104 174.6363 3 R 4.5616 8.0697 124.5630 54.7593 33.1420 176.1899 4 T 4.0842 8.4188 107.4925 63.3095 69.2367 174.2213 5 W 5.2497 8.1689 132.2064 56.3700 31.0664 175.7759 6 Q 4.2954 7.6968 125.4681 52.3097 28.4403 172.5236 7 P 3.0070 0.0000 0.0000 62.7784 32.1988 176.5519 8 N 4.5989 8.0492 120.7935 51.1708 41.3629 174.6597 9 R 3.9768 8.6096 128.1150 59.3849 30.2090 178.6538 10 R 3.8190 7.9466 117.6932 59.3926 30.0590 177.8517 11 K 3.8535 7.7782 118.8958 59.7045 32.0753 178.3201 12 R 3.9818 8.7774 119.4329 59.6733 30.0013 178.3547 13 A 4.0550 8.6366 120.7463 54.9361 18.2268 179.4513 14 K 3.9430 8.7862 117.9402 58.8636 32.1840 177.8296 15 T 4.3848 7.3846 113.1787 65.0181 70.0817 174.9556 16 H 4.8318 7.9342 113.7663 54.9466 29.6900 174.8945 17 G 4.6564 7.8496 108.9459 44.9120 0.0000 174.5209 18 F 3.9513 9.0744 122.2422 61.2542 39.2497 177.8115 19 R 4.0529 8.3192 116.9308 59.2075 28.9069 178.3968 20 A 4.0343 8.1644 120.0750 55.6146 18.2664 179.7546 21 R 3.9483 8.2170 116.5751 59.5770 29.9434 178.7246 22 M 4.1721 7.5207 115.7357 56.5693 32.0701 178.5845 23 R 4.0856 7.3757 118.6909 58.2501 30.9075 176.8285 24 T 4.1232 6.9267 111.3909 60.7149 68.1348 173.5830 25 P 4.1504 0.0000 0.0000 65.6058 31.0983 178.5848 26 G 3.6786 8.1888 105.8124 47.6723 0.0000 175.3101 27 G 4.2664 7.9004 110.0375 46.6777 0.0000 175.2494 28 R 3.8542 8.5589 121.5462 59.2314 30.1672 179.2939 29 K 4.0899 7.8167 117.1520 59.1345 31.8806 179.5140 30 V 3.5410 7.9115 118.9666 65.9726 31.3883 177.6477 31 L 3.9040 7.9664 118.6092 57.9985 41.5672 179.3412 32 K 3.8341 8.5299 119.4312 59.9560 31.9130 178.6294 33 R 3.8691 8.0271 117.7811 59.4164 30.1048 178.9592 34 R 3.9325 8.1546 117.8292 59.5329 30.1108 179.2360 35 R 3.9519 8.3542 117.9274 59.5037 29.9725 178.8617 36 Q 4.3228 7.8678 117.0179 57.9453 29.1620 176.8250 37 K 4.3159 8.2215 119.1223 55.5110 32.7877 175.9138 38 G 4.0985 8.5161 106.2713 46.9085 0.0000 174.4403 39 R 4.0906 8.2092 117.5816 55.8940 30.8454 177.8287 40 W 4.4950 8.8737 121.5679 58.9073 29.4444 176.6873 41 R 4.6757 7.8873 117.1443 54.1418 30.9145 175.9948 42 L 4.2489 8.7324 123.9384 57.1796 42.0672 177.6486 43 T 4.7352 7.5173 112.8437 60.4695 72.2152 171.6779 44 P 4.1482 0.0000 0.0000 62.9845 31.6696 176.1789 45 A 4.2351 8.5618 126.8078 52.0469 18.9858 176.6447 46 V 4.5762 8.0591 121.4755 61.5702 34.6726 173.4532 47 R 4.8128 8.2145 121.4083 54.8542 32.5391 174.0932 48 K 4.3720 8.2209 118.2151 56.5420 35.1237 176.5837 *49 R 4.1254 8.4801 118.2251 56.6421 30.0213 175.3716 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 4.35 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 8.01 3.99 0.00 1.84 1.79 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.45 1.53 7.81 3 R 8.07 4.56 0.00 1.86 1.96 0.00 3.40 0.00 0.00 3.35 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.58 0.00 4 T 8.42 4.08 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 1.26 0.00 0.00 5 W 8.17 5.25 0.00 3.25 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 7.70 4.30 0.00 1.88 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.60 0.00 0.00 0.00 0.00 0.00 2.31 2.24 0.00 7 P 0.00 3.01 0.00 1.78 1.76 0.00 3.34 0.00 0.00 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.98 0.00 8 N 8.05 4.60 0.00 2.59 2.47 0.00 0.00 7.20 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 8.61 3.98 0.00 1.89 1.99 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 1.74 1.69 0.00 10 R 7.95 3.82 0.00 1.86 1.91 0.00 3.20 0.00 0.00 3.25 7.54 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 7.78 3.85 0.00 2.00 1.97 0.00 1.57 0.00 0.00 1.56 0.00 0.00 3.02 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.40 1.51 7.81 12 R 8.78 3.98 0.00 2.04 2.13 0.00 3.58 0.00 0.00 3.38 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.90 0.00 13 A 8.64 4.05 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.79 3.94 0.00 1.86 1.85 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.53 7.81 15 T 7.38 4.38 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 0.74 0.00 0.00 16 H 7.93 4.83 0.00 3.19 3.32 0.00 5.70 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.85 4.66 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 18 F 9.07 3.95 0.00 3.24 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 19 R 8.32 4.05 0.00 1.97 2.04 0.00 3.26 0.00 0.00 3.40 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.85 0.00 20 A 8.16 4.03 1.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.22 3.95 0.00 1.64 1.82 0.00 3.23 0.00 0.00 3.13 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.76 0.00 22 M 7.52 4.17 0.00 1.93 2.03 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 2.04 2.07 0.00 23 R 7.38 4.09 0.00 1.75 1.97 0.00 3.16 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.84 0.00 24 T 6.93 4.12 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 4.15 0.00 2.29 2.29 0.00 3.74 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 8.19 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.90 4.27 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 0.00 28 R 8.56 3.85 0.00 1.99 1.99 0.00 3.11 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.79 0.00 29 K 7.82 4.09 0.00 1.92 1.85 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.58 7.81 30 V 7.91 3.54 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 1.10 0.00 0.00 0.97 0.00 0.00 31 L 7.97 3.90 0.00 1.81 1.67 0.34 0.63 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 32 K 8.53 3.83 0.00 1.93 1.93 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.97 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.52 7.81 33 R 8.03 3.87 0.00 2.06 1.95 0.00 3.19 0.00 0.00 3.16 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 34 R 8.15 3.93 0.00 1.87 2.03 0.00 3.14 0.00 0.00 3.36 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.94 0.00 35 R 8.35 3.95 0.00 2.12 2.02 0.00 3.16 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.70 0.00 36 Q 7.87 4.32 0.00 2.08 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.86 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 37 K 8.22 4.32 0.00 1.77 1.96 0.00 2.00 0.00 0.00 1.69 0.00 0.00 2.99 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.41 1.44 7.81 38 G 8.52 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 39 R 8.21 4.09 0.00 1.93 2.09 0.00 3.33 0.00 0.00 3.19 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.77 0.00 40 W 8.87 4.49 0.00 3.32 3.22 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 0.00 0.00 0.00 0.00 41 R 7.89 4.68 0.00 1.83 2.12 0.00 3.45 0.00 0.00 3.33 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.77 0.00 42 L 8.73 4.25 0.00 1.79 1.82 1.03 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.52 4.74 4.41 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 44 P 0.00 4.15 0.00 2.13 2.09 0.00 3.94 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.10 0.00 45 A 8.56 4.24 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 8.06 4.58 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 0.86 0.00 0.00 1.03 0.00 0.00 47 R 8.21 4.81 0.00 1.90 1.84 0.00 3.14 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.62 0.00 48 K 8.22 4.37 0.00 1.84 1.78 0.00 1.64 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.32 1.37 7.81 *49 R 8.48 4.13 0.00 1.60 1.79 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.