NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4153 8.3049 118.1961 54.2684 32.5486 174.9339 2 K 3.5482 8.6046 119.3614 57.1990 32.4764 175.1060 3 R 4.7835 8.1594 124.5103 54.8849 33.6828 175.0078 4 T 4.1574 8.4661 107.0803 63.6363 69.5378 174.5072 5 W 4.9799 8.1718 132.0710 56.5849 30.8027 175.8112 6 Q 4.2511 7.4610 125.1502 52.5487 28.6089 172.6537 7 P 3.1361 0.0000 0.0000 62.1981 32.4496 176.7392 8 N 4.5769 8.0385 120.1128 51.6044 41.4191 175.0566 9 R 3.9615 8.7350 128.4272 59.4768 30.2118 178.9869 10 R 3.8565 7.8369 117.8246 59.1343 30.2459 177.9566 11 K 3.7637 8.0545 119.0542 59.7035 31.9861 178.1991 12 R 3.9373 8.0464 118.3617 59.5804 30.1121 178.3633 13 A 4.0213 7.8699 120.0059 55.0688 18.2287 179.5757 14 K 3.9619 8.5661 117.3053 59.1005 32.2232 178.4237 15 T 4.2896 7.5147 114.7250 65.2847 69.3488 175.4199 16 H 4.8390 7.9509 114.3018 55.1257 29.4639 175.3638 17 G 3.9810 7.7281 109.6312 45.6238 0.0000 174.6250 18 F 3.9220 9.0561 121.8097 61.3203 39.5124 177.5039 19 R 4.1664 8.3250 116.6349 59.3595 29.5483 178.4852 20 A 3.9781 8.0819 120.1665 55.6848 18.3396 179.8429 21 R 3.8610 8.2129 116.5749 59.5002 29.8921 178.9306 22 M 4.1399 7.8277 117.0691 57.3228 32.0532 178.4679 23 R 4.0382 7.5504 117.4400 57.3032 30.9001 176.4232 24 T 4.6185 7.1681 112.8652 59.1225 69.7816 173.0203 25 P 4.4282 0.0000 0.0000 66.0133 31.1068 178.7563 26 G 3.8611 8.0243 105.3510 47.6737 0.0000 175.8764 27 G 4.0688 8.3839 109.2392 47.2164 0.0000 176.2711 28 R 3.9570 7.5255 119.8804 58.3621 29.9659 179.2109 29 K 4.0749 7.5959 118.2965 59.0072 32.1328 178.8594 30 V 3.5131 7.5428 118.3508 66.1198 31.3465 177.6556 31 L 3.8891 7.8516 117.6568 57.9243 41.5279 179.1232 32 K 3.7853 8.4109 119.4014 59.8804 31.9374 178.6178 33 R 3.9066 8.2855 118.0103 59.4910 30.0712 179.3858 34 R 3.9253 8.4245 118.0788 59.2822 30.0229 179.1736 35 R 3.9726 8.4694 118.3249 59.5779 29.8732 178.9163 36 Q 4.0099 8.0276 118.1628 58.9412 29.1286 177.8098 37 K 4.1767 8.1648 120.1419 57.4222 32.2073 177.6157 38 G 3.9501 7.6669 106.1250 45.5436 0.0000 173.4634 39 R 3.9788 7.8803 118.5132 56.0858 30.4853 176.8248 40 W 4.4951 9.1875 123.3319 59.4934 29.3219 176.6049 41 R 4.6208 7.9325 116.3337 54.6812 30.6272 176.4986 42 L 4.3491 8.6177 122.4396 56.6138 42.2910 177.0863 43 T 4.5786 7.7232 113.4703 61.3424 72.3592 171.1849 44 P 3.9845 0.0000 0.0000 62.7768 31.4252 175.7532 45 A 4.2523 8.6146 127.0829 51.7531 18.4176 176.5293 46 V 4.6230 8.1043 121.8138 61.6257 34.8851 174.7172 47 R 4.7477 8.2144 120.1377 55.0692 31.9259 174.1411 48 K 4.4805 8.1987 120.0730 56.1180 35.7643 176.9504 *49 R 4.1254 8.4419 117.0148 56.6190 30.0213 176.5090 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 2.15 2.15 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 2.47 2.58 0.00 2 K 8.60 3.55 0.00 1.83 1.85 0.00 1.61 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.58 7.81 3 R 8.16 4.78 0.00 1.83 1.94 0.00 3.39 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 1.80 1.56 0.00 4 T 8.47 4.16 4.34 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 1.26 0.00 0.00 5 W 8.17 4.98 0.00 3.29 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 6 Q 7.46 4.25 0.00 1.81 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.69 0.00 0.00 0.00 0.00 0.00 2.19 2.22 0.00 7 P 0.00 3.14 0.00 1.87 1.87 0.00 3.40 0.00 0.00 3.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.45 0.00 8 N 8.04 4.58 0.00 2.59 2.45 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 8.73 3.96 0.00 1.93 1.99 0.00 3.24 0.00 0.00 3.26 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.79 0.00 10 R 7.84 3.86 0.00 1.87 1.90 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 1.69 1.68 0.00 11 K 8.05 3.76 0.00 1.85 1.97 0.00 1.65 0.00 0.00 1.72 0.00 0.00 2.98 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 R 8.05 3.94 0.00 2.15 2.11 0.00 3.51 0.00 0.00 3.36 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 13 A 7.87 4.02 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.57 3.96 0.00 1.94 1.85 0.00 1.69 0.00 0.00 1.71 0.00 0.00 3.11 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.53 7.81 15 T 7.51 4.29 4.13 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 0.83 0.00 0.00 16 H 7.95 4.84 0.00 3.18 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 7.73 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 18 F 9.06 3.92 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 19 R 8.32 4.17 0.00 1.97 2.03 0.00 3.28 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 1.88 1.85 0.00 20 A 8.08 3.98 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.21 3.86 0.00 1.71 1.85 0.00 3.07 0.00 0.00 3.13 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.68 0.00 22 M 7.83 4.14 0.00 1.92 2.06 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.17 0.00 23 R 7.55 4.04 0.00 1.79 1.98 0.00 3.13 0.00 0.00 3.16 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.69 0.00 24 T 7.17 4.62 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 1.25 0.00 0.00 25 P 0.00 4.43 0.00 2.29 2.29 0.00 3.76 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 2.03 0.00 26 G 8.02 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 G 8.38 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 28 R 7.53 3.96 0.00 1.97 1.96 0.00 3.10 0.00 0.00 3.26 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.92 0.00 29 K 7.60 4.07 0.00 2.06 1.83 0.00 1.69 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.57 7.81 30 V 7.54 3.51 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.98 0.00 0.00 31 L 7.85 3.89 0.00 1.83 1.68 0.43 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.41 3.79 0.00 1.90 1.98 0.00 1.65 0.00 0.00 1.65 0.00 0.00 2.98 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.45 1.66 7.81 33 R 8.29 3.91 0.00 2.08 1.96 0.00 3.17 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 1.65 1.81 0.00 34 R 8.42 3.93 0.00 1.84 2.00 0.00 3.14 0.00 0.00 3.37 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.77 0.00 35 R 8.47 3.97 0.00 2.12 2.02 0.00 3.16 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.71 0.00 36 Q 8.03 4.01 0.00 2.12 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 7.02 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 37 K 8.16 4.18 0.00 1.87 1.98 0.00 1.86 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.45 7.81 38 G 7.67 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 0.00 0.00 0.00 39 R 7.88 3.98 0.00 1.88 2.18 0.00 3.33 0.00 0.00 3.20 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.78 0.00 40 W 9.19 4.50 0.00 3.29 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 41 R 7.93 4.62 0.00 1.84 1.94 0.00 3.35 0.00 0.00 3.29 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.81 0.00 42 L 8.62 4.35 0.00 1.78 1.81 1.05 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.72 4.58 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 1.36 0.00 0.00 44 P 0.00 3.98 0.00 2.13 2.13 0.00 3.90 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.14 0.00 45 A 8.61 4.25 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 46 V 8.10 4.62 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 0.94 0.00 0.00 1.07 0.00 0.00 47 R 8.21 4.75 0.00 1.92 1.85 0.00 3.08 0.00 0.00 3.29 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.64 0.00 48 K 8.20 4.48 0.00 1.83 1.77 0.00 1.64 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.31 1.38 7.81 *49 R 8.44 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.