NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4225 8.3049 120.3278 54.5891 33.1788 175.0154 2 K 3.7886 8.7749 124.1953 56.4208 32.3787 175.1198 3 R 4.6339 8.1451 123.1892 54.2253 32.9748 175.6810 4 T 3.8311 8.4047 109.0488 65.2208 68.6317 173.8553 5 W 4.3435 8.1002 133.1672 56.7508 30.9823 176.1834 6 Q 3.9947 7.1833 124.3542 52.4967 29.2846 171.4186 7 P 3.4154 0.0000 0.0000 62.0191 32.1385 176.4904 8 N 4.4952 8.4627 120.8068 51.6793 40.7608 174.7185 9 R 3.9433 8.6935 127.9070 60.0518 30.1327 178.1488 10 R 3.8405 8.1029 117.3670 59.1591 29.8919 177.8168 11 K 3.8533 8.1893 118.3910 59.9672 32.2041 178.5746 12 R 4.0130 8.2110 118.3193 59.3254 30.1337 178.3033 13 A 4.1298 7.8775 120.1327 54.6876 18.5173 179.0289 14 K 4.1887 8.9481 116.9869 58.3477 32.2591 177.7067 15 T 4.4359 7.5819 113.6481 65.2557 70.5853 174.3776 16 H 4.8133 7.8505 113.9440 55.1056 29.7520 174.2375 17 G 3.9646 7.7616 110.1034 45.6003 0.0000 174.6346 18 F 4.1150 8.7187 119.8060 61.2113 39.4193 176.8638 19 R 3.8303 8.3456 116.8429 59.3835 29.6892 178.2757 20 A 3.9275 8.0583 118.6573 55.5413 18.6651 179.3107 21 R 3.9427 7.7278 115.4825 59.8159 29.9984 178.9764 22 M 3.8487 7.2984 116.7077 58.8037 32.0399 178.9066 23 R 3.9717 7.7550 116.5464 57.6048 30.7788 176.7308 24 T 4.6221 7.1397 112.5116 59.0416 70.0080 172.6895 25 P 4.3209 0.0000 0.0000 66.4190 30.9130 179.0359 26 G 3.7531 8.1405 104.3910 46.7254 0.0000 175.4942 27 G 3.6715 7.8382 107.4377 47.9176 0.0000 175.6263 28 R 3.8329 7.9475 121.4387 59.0125 30.1923 179.0994 29 K 3.9143 8.2080 117.8899 60.2961 31.8800 178.3247 30 V 3.7727 8.9790 119.7299 64.4628 31.2749 178.6032 31 L 3.6780 7.4744 116.2765 57.7926 42.1701 179.0810 32 K 3.7775 8.5332 117.2455 59.6584 32.2284 178.4200 33 R 3.9306 8.3583 117.4549 60.3004 30.4440 178.6108 34 R 3.9695 8.6608 117.8698 58.8174 29.7504 179.5117 35 R 3.8886 8.6183 119.7187 59.4323 30.4076 178.4306 36 Q 4.0829 8.5003 118.4514 59.2356 29.2709 178.0536 37 K 4.0406 8.1301 119.7773 57.9688 32.0933 177.4099 38 G 3.9917 7.9912 106.3692 45.4937 0.0000 173.6506 39 R 4.1281 7.8676 117.5850 56.3496 30.4423 176.5910 40 W 4.8320 8.6075 117.5219 57.1591 29.9855 176.9637 41 R 4.6428 7.7309 117.0063 54.5864 32.6802 174.9201 42 L 4.3283 8.7716 123.4506 56.4643 42.3218 177.2132 43 T 4.7535 7.5412 113.0658 60.3758 71.8314 171.7475 44 P 4.0585 0.0000 0.0000 63.0310 31.6218 176.0765 45 A 4.1800 8.5740 126.6763 52.0942 18.4889 176.5986 46 V 4.5873 8.0247 121.6653 61.8721 34.7024 173.5848 47 R 4.7113 7.9785 120.8737 54.7078 32.3877 173.7620 48 K 4.0492 8.2125 119.1355 57.4995 34.6989 175.8502 *49 R 4.1254 8.5673 116.4245 56.5627 30.0213 172.3558 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 4.42 0.00 2.03 2.10 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 8.77 3.79 0.00 1.82 1.76 0.00 1.72 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.44 1.52 7.81 3 R 8.15 4.63 0.00 1.84 1.89 0.00 3.44 0.00 0.00 3.30 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.57 0.00 4 T 8.40 3.83 4.32 0.00 0.00 0.00 0.00 0.00 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 8.10 4.34 0.00 3.37 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 6 Q 7.18 3.99 0.00 1.74 1.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.46 0.00 0.00 0.00 0.00 0.00 2.44 2.20 0.00 7 P 0.00 3.42 0.00 1.93 2.03 0.00 3.41 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.22 0.00 8 N 8.46 4.50 0.00 2.60 2.53 0.00 0.00 7.18 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 8.69 3.94 0.00 1.90 2.02 0.00 3.20 0.00 0.00 3.28 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.75 0.00 10 R 8.10 3.84 0.00 1.87 1.87 0.00 3.21 0.00 0.00 3.26 7.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.70 0.00 11 K 8.19 3.85 0.00 1.94 1.80 0.00 1.65 0.00 0.00 1.72 0.00 0.00 3.01 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.49 1.62 7.81 12 R 8.21 4.01 0.00 2.18 2.15 0.00 3.41 0.00 0.00 3.31 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.88 0.00 13 A 7.88 4.13 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 14 K 8.95 4.19 0.00 1.80 1.84 0.00 1.64 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.52 7.81 15 T 7.58 4.44 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 0.86 0.00 0.00 16 H 7.85 4.81 0.00 3.20 3.31 0.00 5.68 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 7.76 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.72 4.11 0.00 3.17 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 19 R 8.35 3.83 0.00 1.94 2.02 0.00 3.29 0.00 0.00 3.41 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 1.91 0.00 20 A 8.06 3.93 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 21 R 7.73 3.94 0.00 1.71 1.88 0.00 3.30 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 1.79 0.00 22 M 7.30 3.85 0.00 1.86 2.05 0.00 0.00 0.00 0.00 0.00 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 1.83 0.00 23 R 7.75 3.97 0.00 1.77 1.98 0.00 3.10 0.00 0.00 3.14 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.80 0.00 24 T 7.14 4.62 4.22 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 1.24 0.00 0.00 25 P 0.00 4.32 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 2.04 0.00 26 G 8.14 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 27 G 7.84 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.95 3.83 0.00 1.99 1.98 0.00 3.12 0.00 0.00 3.23 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.92 0.00 29 K 8.21 3.91 0.00 1.87 1.88 0.00 1.68 0.00 0.00 1.57 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.46 1.61 7.81 30 V 8.98 3.77 2.31 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 1.13 0.00 0.00 0.96 0.00 0.00 31 L 7.47 3.68 0.00 1.89 1.66 0.68 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.53 3.78 0.00 1.86 1.94 0.00 1.68 0.00 0.00 1.65 0.00 0.00 3.05 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.46 1.55 7.81 33 R 8.36 3.93 0.00 2.22 2.02 0.00 3.19 0.00 0.00 3.17 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.72 0.00 34 R 8.66 3.97 0.00 1.99 1.94 0.00 3.19 0.00 0.00 3.29 7.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.82 0.00 35 R 8.62 3.89 0.00 2.06 2.03 0.00 3.21 0.00 0.00 3.20 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.76 0.00 36 Q 8.50 4.08 0.00 2.14 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.12 6.95 0.00 0.00 0.00 0.00 0.00 2.39 2.38 0.00 37 K 8.13 4.04 0.00 1.78 1.99 0.00 1.84 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.46 1.47 7.81 38 G 7.99 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 39 R 7.87 4.13 0.00 1.89 2.12 0.00 3.33 0.00 0.00 3.19 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.64 0.00 40 W 8.61 4.83 0.00 3.25 3.19 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 0.00 0.00 0.00 0.00 41 R 7.73 4.64 0.00 1.79 2.06 0.00 3.28 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.76 0.00 42 L 8.77 4.33 0.00 1.79 1.83 1.07 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.54 4.75 4.39 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 1.35 0.00 0.00 44 P 0.00 4.06 0.00 2.10 2.05 0.00 3.86 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 2.09 2.10 0.00 45 A 8.57 4.18 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 46 V 8.02 4.59 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 0.88 0.00 0.00 1.00 0.00 0.00 47 R 7.98 4.71 0.00 1.90 1.84 0.00 3.14 0.00 0.00 3.29 7.38 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 8.21 4.05 0.00 1.83 1.82 0.00 1.65 0.00 0.00 1.77 0.00 0.00 2.86 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.22 1.28 7.81 *49 R 8.57 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.