NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4075 8.3344 116.7944 58.2985 65.0833 173.9771 3 E 4.1475 7.9242 120.2328 54.6145 30.5287 174.5607 4 S 4.3192 9.4962 122.9321 58.3892 64.5111 174.7925 5 L 3.9857 8.7375 126.1672 58.1150 42.0224 177.6318 6 L 4.5876 7.9460 116.2362 54.9594 42.0390 177.3807 7 Y 4.2540 8.3755 122.1242 61.0591 38.6162 178.6558 8 G 3.6337 8.2987 105.8950 47.8591 0.0000 174.6585 9 Y 3.9576 7.9375 121.3490 60.6622 38.9193 178.2288 10 F 4.1917 8.3616 118.8771 60.1239 38.8699 177.5444 11 L 3.6773 7.9101 120.5265 58.0505 41.8314 178.5474 12 D 4.2492 8.0026 117.9375 57.5372 41.1269 178.4603 13 S 4.1932 7.7595 115.3839 60.9795 62.7296 176.5885 14 W 4.1871 8.3209 131.2512 60.6135 30.5893 178.1237 15 L 3.8085 8.2880 119.5064 57.0242 40.6730 178.1974 16 D 4.5172 7.8069 115.9858 52.4466 39.6169 176.7129 17 G 2.6701 7.2919 107.0361 46.5082 0.0000 175.2935 18 T 4.0475 7.5975 111.2324 63.1658 69.3922 175.1755 19 A 4.5688 8.0181 124.7650 50.9631 19.7188 176.6367 20 S 4.6595 8.3729 116.2820 56.0993 65.6349 174.1651 21 E 4.2055 8.5966 119.7032 59.5537 29.7373 178.1762 22 E 4.1901 7.8797 120.3032 56.5635 27.3760 176.5825 *25 R 4.1950 7.8536 121.3741 55.8616 32.8845 178.4070 26 V 3.5283 7.9485 116.7819 65.9150 31.4145 177.9543 27 A 3.8252 7.7229 119.9816 54.9897 18.2507 179.5831 28 V 4.0070 7.4297 117.5258 65.8157 31.4679 177.8190 29 N 4.3200 8.1228 114.8660 56.3110 38.4753 177.0195 30 A 4.2033 8.0901 121.0114 53.1488 18.4838 178.5522 31 G 3.8848 7.6484 104.4083 45.9372 0.0000 174.2481 32 D 4.6785 7.9529 119.3474 55.4345 41.5449 176.4833 33 L 4.9698 7.3910 118.1372 52.3137 46.0098 175.5598 34 T 4.6462 8.6356 111.9779 60.7190 71.5327 175.8521 35 Q 3.9310 8.4336 121.9549 59.3780 28.9728 178.1750 36 E 3.9457 8.1205 119.1130 59.4997 29.4950 179.0981 37 E 4.0632 8.2523 118.3172 59.3482 29.3495 179.1904 38 A 3.8746 7.8215 119.7109 55.2398 18.4834 179.1277 39 D 4.3315 8.1421 116.6573 57.2585 40.9495 178.7658 40 K 4.1888 8.0125 118.0281 59.4938 32.4537 181.2490 41 I 3.7418 7.9809 119.6362 61.3454 36.8345 178.0243 *43 S 4.4343 8.0856 115.2289 58.0962 64.7826 173.5375 44 Y 4.3501 7.8053 118.8334 56.4178 38.5413 173.3555 45 P 4.5275 0.0000 0.0000 62.0464 31.9904 175.6623 46 W 3.2738 8.9706 133.7797 58.2398 31.0157 175.5297 47 G 3.2309 7.9493 112.5607 45.9163 0.0000 175.0080 48 A 4.0381 7.4742 124.5579 53.9599 18.3643 179.2544 49 W 5.0094 8.2979 115.4359 56.6232 29.7376 175.6392 50 N 4.4099 8.0028 123.0434 53.8108 38.2766 174.4809 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 2 S 8.33 4.41 0.00 3.86 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 3 E 7.92 4.15 0.00 1.92 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.23 0.00 4 S 9.50 4.32 0.00 4.10 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 L 8.74 3.99 0.00 1.64 1.75 0.93 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 6 L 7.95 4.59 0.00 2.05 1.70 0.96 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 7 Y 8.38 4.25 0.00 3.27 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 8 G 8.30 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 7.94 3.96 0.00 2.95 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 F 8.36 4.19 0.00 3.04 2.94 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 0.00 0.00 0.00 11 L 7.91 3.68 0.00 1.06 1.43 -0.11 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 12 D 8.00 4.25 0.00 2.87 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 S 7.76 4.19 0.00 3.94 3.83 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.32 4.19 0.00 3.49 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.29 3.81 0.00 1.45 1.15 -0.24 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 16 D 7.81 4.52 0.00 2.71 2.77 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.29 2.67 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 18 T 7.60 4.05 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 1.22 0.00 0.00 19 A 8.02 4.57 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 S 8.37 4.66 0.00 3.90 3.89 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.60 4.21 0.00 1.96 2.07 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 2.50 2.42 0.00 22 E 7.88 4.19 0.00 1.99 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.38 2.33 0.00 *25 R 7.85 4.19 0.00 2.06 1.96 0.00 3.16 0.00 0.00 3.24 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.78 0.00 26 V 7.95 3.53 2.08 0.00 0.00 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 0.96 0.00 0.00 27 A 7.72 3.83 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.43 4.01 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 1.47 0.00 0.00 0.84 0.00 0.00 29 N 8.12 4.32 0.00 2.89 2.86 0.00 0.00 7.07 7.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 A 8.09 4.20 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 31 G 7.65 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 D 7.95 4.68 0.00 2.80 3.01 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 0.00 0.00 0.00 33 L 7.39 4.97 0.00 1.53 1.47 0.59 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.25 0.00 0.00 0.00 0.00 0.00 0.00 34 T 8.64 4.65 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 35 Q 8.43 3.93 0.00 2.16 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.11 6.93 0.00 0.00 0.00 0.00 0.00 2.40 2.63 0.00 36 E 8.12 3.95 0.00 2.08 1.97 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 2.38 2.45 0.00 37 E 8.25 4.06 0.00 2.29 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.32 0.00 38 A 7.82 3.87 1.23 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 0.00 0.00 39 D 8.14 4.33 0.00 2.77 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 K 8.01 4.19 0.00 2.09 2.12 0.00 1.69 0.00 0.00 1.69 0.00 0.00 2.85 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.57 1.52 7.81 41 I 7.98 3.74 1.69 0.00 0.00 0.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.64 0.45 0.00 0.00 *43 S 8.09 4.43 0.00 3.94 4.12 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 44 Y 7.81 4.35 0.00 3.23 2.98 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 45 P 0.00 4.53 0.00 2.26 2.27 0.00 3.86 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 2.08 1.99 0.00 46 W 8.97 3.27 0.00 2.70 2.97 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 47 G 7.95 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 0.00 0.00 0.00 48 A 7.47 4.04 1.20 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 0.00 0.00 0.00 0.00 0.00 0.00 49 W 8.30 5.01 0.00 3.34 2.99 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 50 N 8.00 4.41 0.00 2.51 2.58 0.00 0.00 6.88 6.91 0.00 0.00 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.