NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4965 8.1476 120.3263 55.7430 34.5345 177.4532 2 T 3.6782 7.8759 109.3489 64.1546 68.7252 174.6779 3 Q 4.1024 8.8087 123.4002 58.5687 29.4887 179.0958 4 L 4.0257 7.8412 119.8174 57.6969 41.7171 178.9542 5 E 3.9624 8.6105 119.0626 59.2379 29.3727 178.9604 6 E 3.9191 8.6536 119.6802 59.4967 29.7496 178.8325 7 Q 4.0167 8.1429 117.9081 59.0700 28.7100 178.9636 8 L 3.9766 8.2607 120.2182 58.1187 41.6696 179.0696 9 H 4.1096 8.6618 118.5221 59.4141 29.8382 177.1281 10 N 4.3383 8.3066 118.3549 56.0726 38.2648 177.7148 11 V 3.5544 7.7703 119.7907 65.9876 31.7048 177.7558 12 E 3.8889 8.3944 119.2910 59.3876 29.3532 178.9408 13 T 3.7450 7.9069 115.8670 66.4986 68.5422 176.5629 14 V 3.5538 7.4957 119.5278 66.2010 31.5244 178.1728 15 R 3.8947 8.1133 117.7323 59.3515 29.9106 179.0397 16 S 4.0764 8.5744 113.1301 61.5441 62.3236 176.3201 17 I 3.7750 8.2001 122.9438 64.5754 36.7823 178.5668 18 T 3.8810 8.0995 116.7592 66.8848 68.2467 176.6256 19 M 4.1138 8.1207 120.6807 58.4237 31.9682 178.8055 20 Q 4.0116 8.1246 118.3261 58.8395 28.7842 178.6222 21 L 3.9784 8.2817 121.6827 58.0216 42.1329 178.6664 22 E 3.9697 8.3088 118.5979 60.0059 29.4358 179.4436 23 M 4.1004 8.1368 118.2131 58.2099 31.9464 178.7841 24 A 3.9915 8.0578 121.0631 55.1775 18.4970 179.7460 25 L 3.9948 8.2988 117.8559 57.9984 41.6281 179.8883 26 T 3.8497 7.8823 115.8721 66.4663 68.3455 176.5759 27 K 3.9111 8.2140 121.5937 59.2741 32.3167 178.2595 28 L 3.9480 8.0131 120.9296 58.2500 41.9550 179.2467 29 K 4.0235 8.3605 118.8484 59.8050 32.3739 178.9745 30 K 3.9135 8.2833 120.3363 59.3628 32.2318 178.1928 31 D 4.4823 8.2202 118.5287 57.5076 40.7938 178.4115 32 M 4.0734 7.7640 116.0849 56.6733 31.4694 176.4004 33 M 4.2725 7.2368 119.7790 54.2820 33.0389 175.4595 *41 Y 5.1188 8.4812 126.7950 58.2793 41.0948 177.2942 42 Q 3.9683 8.2925 121.2768 60.4083 27.9998 183.4565 43 V 3.5947 7.5027 119.4580 65.3112 31.5271 178.0676 44 W 4.3360 7.4082 118.2156 59.9294 29.0493 178.1115 45 Q 3.8336 7.8765 118.0200 59.2525 28.1375 179.5200 46 R 3.9382 8.3532 119.1893 58.9851 30.0007 178.7136 47 E 3.9311 8.2711 119.3692 59.1507 29.5750 178.7852 48 S 4.1105 8.3314 113.4248 61.3195 62.4476 176.3351 49 K 3.9503 8.2118 121.0021 59.3157 31.6857 179.2076 50 A 3.9881 8.0359 121.0943 55.0976 18.2264 179.6961 51 L 3.9242 8.2720 117.8355 57.9678 41.6694 179.3812 52 E 3.9660 8.3294 118.5809 59.8135 29.4476 179.7945 53 S 4.1014 8.2782 114.7266 61.4547 62.8791 176.6477 54 A 4.0213 8.2540 123.8150 55.0348 18.1182 179.6728 55 I 3.6404 8.1578 118.5180 64.5919 37.2607 178.3641 56 A 4.0452 8.1591 121.5403 55.2536 18.0566 179.7884 57 I 3.6766 7.8711 118.0892 64.7424 37.2723 178.6536 58 I 3.7484 7.9320 119.3473 64.0360 37.5239 177.2870 59 H 4.2427 8.2255 118.7849 59.3393 29.9672 176.3855 60 Y 4.1486 8.2259 121.1539 60.8693 38.8460 177.9419 61 V 3.5981 8.3518 119.3105 66.0193 31.6363 177.5189 62 A 4.2432 8.3484 119.7108 53.9291 18.2982 179.5705 63 G 3.5363 7.9276 107.4260 48.4513 0.0000 175.9919 64 D 4.4968 7.3091 120.7779 57.1227 39.8718 180.2124 65 L 4.2938 7.6160 116.4334 55.4140 41.8837 176.7444 66 K 4.1992 7.7792 125.5294 56.7547 33.7050 175.1605 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 8.15 4.50 0.00 2.10 2.18 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.54 0.00 2 T 7.88 3.68 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 3 Q 8.81 4.10 0.00 2.11 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.95 0.00 0.00 0.00 0.00 0.00 2.42 2.39 0.00 4 L 7.84 4.03 0.00 1.84 1.70 0.92 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 5 E 8.61 3.96 0.00 2.15 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 0.00 2.33 2.59 0.00 6 E 8.65 3.92 0.00 1.95 2.15 0.00 0.00 0.00 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 2.50 0.00 7 Q 8.14 4.02 0.00 2.30 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.57 0.00 0.00 0.00 0.00 0.00 2.38 2.76 0.00 8 L 8.26 3.98 0.00 1.92 1.73 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 9 H 8.66 4.11 0.00 3.27 3.51 0.00 5.78 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 N 8.31 4.34 0.00 2.94 2.84 0.00 0.00 6.66 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 11 V 7.77 3.55 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 1.05 0.00 0.00 1.00 0.00 0.00 12 E 8.39 3.89 0.00 2.09 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 0.00 2.29 2.35 0.00 13 T 7.91 3.75 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 1.18 0.00 0.00 14 V 7.50 3.55 2.21 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 1.02 0.00 0.00 0.97 0.00 0.00 15 R 8.11 3.89 0.00 2.03 1.95 0.00 3.15 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 1.62 1.77 0.00 16 S 8.57 4.08 0.00 3.97 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 17 I 8.20 3.77 1.87 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.67 0.91 0.00 0.00 18 T 8.10 3.88 4.38 0.00 0.00 0.00 0.00 0.00 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 19 M 8.12 4.11 0.00 2.09 2.23 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 2.76 2.60 0.00 20 Q 8.12 4.01 0.00 2.29 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.81 0.00 0.00 0.00 0.00 0.00 2.38 2.59 0.00 21 L 8.28 3.98 0.00 1.83 1.86 0.93 1.15 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 22 E 8.31 3.97 0.00 2.29 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 2.37 2.60 0.00 23 M 8.14 4.10 0.00 2.08 2.24 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 2.56 0.00 24 A 8.06 3.99 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 25 L 8.30 3.99 0.00 1.85 1.74 0.93 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 26 T 7.88 3.85 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 1.21 0.00 0.00 27 K 8.21 3.91 0.00 1.82 1.96 0.00 1.65 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.55 7.81 28 L 8.01 3.95 0.00 1.91 1.89 0.95 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 29 K 8.36 4.02 0.00 2.02 2.12 0.00 1.38 0.00 0.00 1.58 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.57 1.56 7.81 30 K 8.28 3.91 0.00 1.73 1.98 0.00 1.81 0.00 0.00 1.70 0.00 0.00 3.01 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.45 1.48 7.81 31 D 8.22 4.48 0.00 2.73 2.68 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 32 M 7.76 4.07 0.00 2.28 1.96 0.00 0.00 0.00 0.00 0.00 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.68 2.77 0.00 33 M 7.24 4.27 0.00 2.09 2.07 0.00 0.00 0.00 0.00 0.00 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.75 0.00 *41 Y 8.48 5.12 0.00 3.03 3.10 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 42 Q 8.29 3.97 0.00 2.10 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.23 6.69 0.00 0.00 0.00 0.00 0.00 2.37 2.00 0.00 43 V 7.50 3.59 1.73 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 0.24 0.00 0.00 0.74 0.00 0.00 44 W 7.41 4.34 0.00 3.41 3.14 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 0.00 0.00 0.00 0.00 45 Q 7.88 3.83 0.00 2.02 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.82 0.00 0.00 0.00 0.00 0.00 2.01 1.70 0.00 46 R 8.35 3.94 0.00 1.77 1.90 0.00 3.05 0.00 0.00 3.03 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.64 0.00 47 E 8.27 3.93 0.00 1.98 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 0.00 2.36 2.33 0.00 48 S 8.33 4.11 0.00 3.96 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 49 K 8.21 3.95 0.00 1.80 1.83 0.00 1.73 0.00 0.00 1.63 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.78 1.57 7.81 50 A 8.04 3.99 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 51 L 8.27 3.92 0.00 1.86 1.74 1.01 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 52 E 8.33 3.97 0.00 2.18 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 2.34 2.53 0.00 53 S 8.28 4.10 0.00 4.03 3.90 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 54 A 8.25 4.02 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 55 I 8.16 3.64 2.05 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 1.47 0.87 0.92 0.00 0.00 56 A 8.16 4.05 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.87 3.68 2.01 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.88 0.94 0.00 0.00 58 I 7.93 3.75 1.90 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 1.43 1.38 1.02 0.00 0.00 59 H 8.23 4.24 0.00 3.39 3.59 0.00 6.01 0.00 0.00 0.00 0.00 7.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 Y 8.23 4.15 0.00 3.19 3.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 V 8.35 3.60 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 1.08 0.00 0.00 62 A 8.35 4.24 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 63 G 7.93 3.54 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 0.00 0.00 0.00 64 D 7.31 4.50 0.00 2.92 2.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 L 7.62 4.29 0.00 1.84 1.70 0.89 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 66 K 7.78 4.20 0.00 1.86 1.79 0.00 1.69 0.00 0.00 1.72 0.00 0.00 3.09 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.31 1.39 7.81 * Residues marked with a * may have inaccurate shift predictions.