NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4235 8.3049 120.3288 55.1756 33.1877 173.7262 2 K 4.0098 8.5704 121.2498 56.4387 32.5412 175.6570 3 R 4.4354 8.4917 123.5636 54.9765 32.6383 176.9052 4 T 3.7972 8.4798 112.6866 64.2544 67.3553 173.3989 5 W 5.1438 7.5404 128.3541 56.1799 29.9899 175.2180 6 Q 4.3089 8.0229 125.9609 52.2324 28.2152 173.3773 7 P 3.1812 0.0000 0.0000 62.6394 31.8978 176.6627 8 N 4.1530 7.9572 114.9791 53.0803 40.6316 174.6171 9 R 3.8370 8.4652 125.7738 59.5405 30.2947 178.8124 10 R 3.5796 7.5409 115.6511 59.5485 29.9820 177.8180 11 K 3.5671 7.5911 116.5119 60.5725 32.3152 179.2160 12 R 3.0732 9.1903 113.0380 58.3792 30.9872 177.9873 13 A 4.0020 8.0638 119.5927 55.7272 18.7979 179.8667 14 K 3.7802 7.7834 114.9834 59.3752 32.1227 178.2266 15 T 4.4618 7.9049 113.8826 65.1672 69.8269 175.4168 16 H 4.8562 7.6755 114.3950 55.4577 29.2574 175.3439 17 G 3.9495 8.0358 110.7350 45.5000 0.0000 175.2007 18 F 4.1298 8.8957 119.6960 61.4139 39.2232 177.2591 19 R 3.8901 8.3085 115.5346 59.6671 30.0769 177.9690 20 A 3.8811 8.2977 118.7565 55.8365 17.9785 179.3635 21 R 3.7604 8.2422 113.8106 59.8869 30.1896 178.9728 22 M 3.7381 7.4315 117.4265 59.0224 32.1256 177.9391 23 R 3.8655 8.0474 117.7567 56.9638 30.6263 176.8518 24 T 3.7338 7.8718 110.7461 61.4514 70.0177 172.4210 25 P 4.4113 0.0000 0.0000 65.5831 31.6024 179.1442 26 G 3.6337 8.0683 105.4049 47.7252 0.0000 175.6970 27 G 3.7954 9.7155 109.8975 46.8098 0.0000 175.9090 28 R 3.8574 7.8881 120.2269 59.0618 29.9418 179.1021 29 K 3.9693 8.0858 119.4016 59.1448 31.3254 178.9098 30 V 3.8927 7.8734 118.7109 66.1262 31.3929 177.8296 31 L 4.4350 7.6538 118.1260 57.8511 41.2440 179.5930 32 K 3.9469 7.7474 118.3621 59.4370 32.4426 178.9361 33 R 4.0650 8.8749 119.4160 59.5268 30.1268 179.3008 34 R 4.0009 9.4117 117.9426 59.0651 29.8446 178.4139 35 R 4.2144 8.1992 116.3750 57.5167 29.4892 177.0635 36 Q 4.2970 7.9578 118.7854 58.8798 29.4942 177.1906 37 K 4.2475 7.9940 119.1902 57.2338 32.3944 176.6091 38 G 3.8615 7.5819 106.8477 46.1762 0.0000 174.0207 39 R 4.2104 7.7635 117.5972 55.7753 30.8531 177.5870 40 W 4.4051 8.9393 119.8861 59.1782 29.3182 177.0666 41 R 4.6588 7.8888 117.1064 54.1800 31.2447 175.7661 42 L 4.2002 8.6952 123.9093 57.0668 42.0131 176.7520 43 T 4.8050 7.4970 110.6073 59.2633 70.7993 170.8374 44 P 4.4860 0.0000 0.0000 62.0357 32.0195 176.1102 45 A 4.7379 8.0085 125.2136 50.6996 21.2712 176.3116 46 V 4.0884 7.6577 114.1581 62.0508 34.2686 172.7849 47 R 4.1820 8.7255 124.0696 56.0168 30.2070 175.9189 48 K 4.2999 8.2947 120.6653 55.8421 33.7762 177.8566 *49 R 4.1415 8.3671 118.8148 56.5955 30.0213 175.7415 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 2.01 2.11 0.00 0.00 0.00 0.00 0.00 -0.24 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 8.57 4.01 0.00 1.84 1.76 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.53 7.81 3 R 8.49 4.44 0.00 1.91 1.94 0.00 3.32 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 1.87 1.60 0.00 4 T 8.48 3.80 4.30 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 1.26 0.00 0.00 5 W 7.54 5.14 0.00 3.22 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 6 Q 8.02 4.31 0.00 1.93 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.67 0.00 0.00 0.00 0.00 0.00 2.25 2.22 0.00 7 P 0.00 3.18 0.00 1.87 1.42 0.00 3.48 0.00 0.00 2.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.73 0.00 8 N 7.96 4.15 0.00 2.58 2.50 0.00 0.00 7.15 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 8.47 3.84 0.00 1.89 1.94 0.00 3.20 0.00 0.00 3.25 7.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.60 0.00 10 R 7.54 3.58 0.00 1.86 1.85 0.00 3.25 0.00 0.00 3.25 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.72 0.00 11 K 7.59 3.57 0.00 1.80 1.91 0.00 1.73 0.00 0.00 1.61 0.00 0.00 3.14 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.37 1.55 7.81 12 R 9.19 3.07 0.00 1.96 1.88 0.00 3.28 0.00 0.00 3.25 8.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.80 0.00 13 A 8.06 4.00 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 14 K 7.78 3.78 0.00 2.04 1.93 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.07 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.57 1.66 7.81 15 T 7.90 4.46 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 1.29 0.00 0.00 16 H 7.68 4.86 0.00 3.20 3.31 0.00 5.71 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 8.04 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 18 F 8.90 4.13 0.00 3.16 3.07 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 19 R 8.31 3.89 0.00 1.88 2.03 0.00 3.38 0.00 0.00 3.30 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.91 0.00 20 A 8.30 3.88 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.24 3.76 0.00 1.76 2.07 0.00 3.30 0.00 0.00 3.15 7.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.81 0.00 22 M 7.43 3.74 0.00 1.84 2.18 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.22 0.00 23 R 8.05 3.87 0.00 1.73 1.78 0.00 3.19 0.00 0.00 3.14 7.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.55 0.00 24 T 7.87 3.73 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 1.27 0.00 0.00 25 P 0.00 4.41 0.00 2.29 2.27 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 8.07 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 27 G 9.72 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.89 3.86 0.00 2.08 1.96 0.00 3.11 0.00 0.00 3.06 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.86 0.00 29 K 8.09 3.97 0.00 1.93 1.91 0.00 1.64 0.00 0.00 1.57 0.00 0.00 2.89 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.43 1.44 7.81 30 V 7.87 3.89 2.24 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 0.97 0.00 0.00 0.92 0.00 0.00 31 L 7.65 4.44 0.00 1.87 1.72 0.53 1.48 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 7.75 3.95 0.00 1.77 1.96 0.00 1.81 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.49 7.81 33 R 8.87 4.06 0.00 1.93 1.96 0.00 3.18 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 1.77 0.00 34 R 9.41 4.00 0.00 1.98 2.03 0.00 3.25 0.00 0.00 3.14 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.66 0.00 35 R 8.20 4.21 0.00 2.15 1.97 0.00 3.28 0.00 0.00 3.20 7.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.69 0.00 36 Q 7.96 4.30 0.00 2.45 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.57 0.00 0.00 0.00 0.00 0.00 2.30 2.36 0.00 37 K 7.99 4.25 0.00 1.80 1.99 0.00 1.88 0.00 0.00 1.71 0.00 0.00 3.07 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.43 1.51 7.81 38 G 7.58 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 39 R 7.76 4.21 0.00 1.91 1.97 0.00 3.32 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.79 0.00 40 W 8.94 4.41 0.00 3.25 3.24 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 0.00 41 R 7.89 4.66 0.00 1.85 2.07 0.00 3.30 0.00 0.00 3.31 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.78 0.00 42 L 8.70 4.20 0.00 1.80 1.86 1.09 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.50 4.80 4.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 44 P 0.00 4.49 0.00 2.18 2.06 0.00 3.87 0.00 0.00 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.16 0.00 45 A 8.01 4.74 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.66 4.09 2.11 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 0.80 0.00 0.00 0.99 0.00 0.00 47 R 8.73 4.18 0.00 1.94 1.93 0.00 3.13 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.72 0.00 48 K 8.29 4.30 0.00 1.76 1.77 0.00 1.80 0.00 0.00 1.75 0.00 0.00 3.01 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.39 1.36 7.81 *49 R 8.37 4.14 0.00 1.57 1.74 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.