NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 E 4.4138 8.4331 120.2290 56.0545 31.0703 174.4793 4 G 4.0807 7.9147 116.1058 44.9070 0.0000 173.0506 5 I 4.5757 6.8984 112.2225 59.8505 38.3619 171.2912 6 H 5.0570 7.4757 114.4509 53.4514 31.9716 171.2311 7 P 4.0205 0.0000 0.0000 61.6707 31.8481 175.6425 8 K 4.1231 8.4843 121.4900 56.4296 33.4482 175.7467 9 L 5.3027 8.1400 125.2744 53.5564 42.8975 175.5976 10 V 4.7273 7.9167 116.9943 59.4582 36.4769 171.0372 11 P 4.1632 0.0000 0.0000 62.9471 31.9630 175.2972 12 A 4.8089 9.4981 125.1145 50.3413 23.3561 174.4864 13 R 5.0922 8.4221 116.6023 54.6240 33.6590 175.5500 14 I 4.3960 9.1757 123.8379 59.5202 39.5923 175.3905 15 I 4.4890 7.2095 123.3526 59.4190 35.8790 175.2375 16 C 4.1148 8.5399 122.3482 60.0815 29.3067 176.8606 17 G 3.5680 8.2138 111.0793 48.4417 0.0000 174.8080 18 C 4.2652 7.9165 112.3962 58.3878 30.1173 173.6035 19 G 4.0591 7.6653 109.1595 46.0477 0.0000 174.1166 20 N 4.4630 8.0860 117.5187 54.0241 40.0187 174.1060 21 V 5.3683 7.6438 117.9945 60.3510 31.6843 174.7536 22 I 3.9664 7.2521 119.7664 62.3036 39.0011 176.7997 23 E 5.0806 8.4156 122.1400 55.2359 32.8195 175.1039 24 T 4.3535 8.4984 122.0724 63.5277 75.4510 172.4082 25 Y 5.0238 8.9483 124.4440 57.2045 41.4616 174.1122 26 S 5.0185 8.8283 125.8133 58.9686 66.6808 179.2448 27 T 4.5312 7.0932 117.3343 59.6836 70.1649 176.0929 28 K 4.1790 8.6779 120.0096 55.4340 33.1308 176.0018 29 P 4.3599 0.0000 0.0000 64.4266 31.3980 176.9088 30 E 4.0887 7.6785 117.7501 56.5482 27.7804 174.5374 31 I 4.4454 7.9737 123.0247 59.0611 40.1926 175.3620 32 Y 5.6194 8.4279 125.9640 57.5639 37.5122 176.3266 33 V 3.8100 8.1090 118.6187 63.5234 32.9624 174.4490 34 E 4.7289 8.3530 124.7851 55.3689 32.2162 176.3280 35 V 3.4164 9.0798 124.0159 62.7499 31.7890 169.4546 36 C 4.6419 8.0731 120.9670 58.2786 34.0458 173.3633 37 S 4.2094 8.8228 116.1667 61.3130 62.6310 175.5764 38 K 4.3761 7.7493 122.5090 54.7836 30.1140 176.7272 39 C 4.6659 7.2759 118.8737 57.1614 32.1094 172.2941 40 H 4.7965 7.7936 113.3153 54.7690 32.3592 172.7072 41 P 4.9409 0.0000 0.0000 60.6320 30.6005 173.3645 42 F 4.5850 8.3081 128.8614 57.7550 42.6354 173.9743 43 Y 3.5364 9.9754 127.7938 55.1563 36.7837 169.4157 44 T 3.6300 8.9100 113.1128 62.4201 68.7208 171.6099 45 G 3.9959 8.2706 111.8429 45.6464 0.0000 171.7145 46 Q 4.3541 8.7333 116.1824 56.2110 29.9703 172.8407 47 Q 2.8798 9.7120 115.3225 57.2952 29.1088 173.9669 48 R 4.4536 9.1750 116.8673 56.2514 27.4994 173.7516 49 F 5.3887 7.9999 119.0579 56.7120 42.7590 173.1435 50 V 3.5218 7.7695 126.5513 62.4835 32.7460 174.5623 51 D 4.4027 8.5334 122.4859 55.0512 44.8161 175.1632 52 T 3.0242 9.3337 114.4790 66.1763 68.2377 170.9863 53 E 3.9992 8.2647 121.9867 56.4830 28.9557 175.7209 54 G 3.8815 8.4385 109.4275 47.1207 0.0000 174.8127 55 R 4.2683 8.0191 122.7817 56.8707 30.1204 177.0206 56 V 3.5970 7.0218 115.9900 62.5169 31.6416 175.6245 57 E 4.3685 8.0317 122.6839 56.1812 30.9077 177.1751 *58 R 4.1415 7.8725 122.9323 56.4325 30.1652 179.9152 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 3 E 8.43 4.41 0.00 2.00 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 0.00 2.26 2.47 0.00 4 G 7.91 4.08 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 I 6.90 4.58 1.89 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 1.48 0.37 0.92 0.00 0.00 6 H 7.48 5.06 0.00 3.25 3.24 0.00 5.56 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 P 0.00 4.02 0.00 2.21 2.10 0.00 3.84 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.04 0.00 8 K 8.48 4.12 0.00 1.88 1.85 0.00 1.55 0.00 0.00 1.62 0.00 0.00 3.00 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.40 1.42 7.81 9 L 8.14 5.30 0.00 1.66 1.61 0.98 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 10 V 7.92 4.73 2.09 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 0.71 0.00 0.00 0.96 0.00 0.00 11 P 0.00 4.16 0.00 1.78 1.57 0.00 3.72 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 1.92 0.00 12 A 9.50 4.81 1.17 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 0.00 0.00 13 R 8.42 5.09 0.00 1.63 1.78 0.00 3.15 0.00 0.00 3.20 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.56 0.00 14 I 9.18 4.40 2.08 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.63 0.96 0.00 0.00 15 I 7.21 4.49 2.28 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.65 0.96 0.00 0.00 16 C 8.54 4.11 0.00 3.11 2.88 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 17 G 8.21 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 7.92 4.27 0.00 3.10 3.06 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.67 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.09 4.46 0.00 2.74 2.72 0.00 0.00 6.60 7.71 0.00 0.00 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 V 7.64 5.37 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 1.13 0.00 0.00 0.99 0.00 0.00 22 I 7.25 3.97 1.88 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 1.24 0.77 0.92 0.00 0.00 23 E 8.42 5.08 0.00 1.74 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.48 0.00 24 T 8.50 4.35 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 1.43 0.00 0.00 25 Y 8.95 5.02 0.00 2.79 2.90 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 26 S 8.83 5.02 0.00 4.04 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 27 T 7.09 4.53 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 28 K 8.68 4.18 0.00 1.92 1.95 0.00 1.46 0.00 0.00 1.77 0.00 0.00 2.87 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.45 1.47 7.81 29 P 0.00 4.36 0.00 2.03 2.19 0.00 3.65 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.23 0.00 30 E 7.68 4.09 0.00 1.90 1.77 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 2.27 2.33 0.00 31 I 7.97 4.45 2.04 0.00 0.00 0.84 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 0.86 0.97 0.00 0.00 32 Y 8.43 5.62 0.00 2.77 2.87 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 0.00 0.00 0.00 33 V 8.11 3.81 2.12 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 1.00 0.00 0.00 0.96 0.00 0.00 34 E 8.35 4.73 0.00 1.93 1.80 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 2.17 2.28 0.00 35 V 9.08 3.42 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 0.71 0.00 0.00 0.92 0.00 0.00 36 C 8.07 4.64 0.00 2.93 2.76 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 0.00 0.00 0.00 0.00 37 S 8.82 4.21 0.00 4.04 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 38 K 7.75 4.38 0.00 1.75 1.80 0.00 1.83 0.00 0.00 1.64 0.00 0.00 2.96 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.44 1.44 7.81 39 C 7.28 4.67 0.00 2.95 2.86 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 40 H 7.79 4.80 0.00 3.17 3.15 0.00 5.69 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 P 0.00 4.94 0.00 2.13 2.04 0.00 3.75 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.89 0.00 42 F 8.31 4.59 0.00 3.09 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 43 Y 9.98 3.54 0.00 3.29 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.91 3.63 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 1.25 0.00 0.00 45 G 8.27 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.73 4.35 0.00 2.20 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 5.98 0.00 0.00 0.00 0.00 0.00 2.19 2.19 0.00 47 Q 9.71 2.88 0.00 2.30 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.78 6.39 0.00 0.00 0.00 0.00 0.00 2.27 2.34 0.00 48 R 9.18 4.45 0.00 1.83 2.22 0.00 3.23 0.00 0.00 3.14 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.51 0.00 49 F 8.00 5.39 0.00 2.93 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.77 3.52 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.81 0.00 0.00 51 D 8.53 4.40 0.00 2.65 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 T 9.33 3.02 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 53 E 8.26 4.00 0.00 2.24 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 2.27 2.35 0.00 54 G 8.44 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 55 R 8.02 4.27 0.00 1.99 2.08 0.00 3.43 0.00 0.00 3.26 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.68 0.00 56 V 7.02 3.60 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 0.77 0.00 0.00 0.92 0.00 0.00 57 E 8.03 4.37 0.00 1.94 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 2.20 2.25 0.00 *58 R 7.87 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.