NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 P 4.3693 0.0000 0.0000 62.4905 32.5921 175.6726 3 K 3.9325 8.3746 120.4524 54.6880 32.2267 174.3627 4 M 4.1031 9.4464 125.0719 55.8077 33.6971 175.1348 5 K 4.5777 8.3220 124.3864 55.0145 34.1777 176.2512 6 T 4.2187 8.0946 111.6805 61.2201 70.1313 175.1884 7 H 4.3957 8.7400 123.9897 55.3376 29.7040 175.9731 8 K 4.0393 8.5289 129.1128 59.4278 31.8098 178.9989 9 G 3.8386 8.0669 104.2362 47.6343 0.0000 174.5308 10 A 4.3927 8.1820 122.0770 54.0417 19.2200 179.2599 11 K 3.9155 8.1171 116.8018 59.1182 32.2972 177.9319 12 K 4.4499 7.7703 116.5755 56.3587 32.3317 177.1095 13 R 4.6450 8.0695 113.2932 55.2579 31.2070 174.9895 14 V 4.7240 7.5234 117.1977 61.2372 35.2272 173.9629 15 K 4.6030 8.7536 126.2318 54.5718 35.1819 174.8982 16 I 4.3559 8.4773 128.1234 62.2474 38.8772 172.8126 17 T 3.9018 9.3339 120.8902 62.8551 66.9800 174.7618 18 A 4.6881 9.0777 121.4689 52.2557 25.8177 178.4272 19 S 4.4698 7.5277 108.3394 57.6438 63.9181 174.9029 20 G 4.0516 8.3934 107.5529 44.9951 0.0000 174.2182 21 K 4.2179 8.0496 119.6415 56.4259 33.6666 175.7963 22 V 4.6583 8.3223 122.7796 61.5031 33.5330 174.5532 23 V 4.9453 8.8670 127.6112 61.2704 34.6083 174.0427 24 A 4.8402 8.8045 127.4519 50.9619 23.4582 175.3164 25 M 4.2681 8.2474 117.7972 54.4629 34.0440 175.3710 26 K 4.4799 8.2472 118.6207 54.9312 34.5872 175.8555 27 T 3.9410 8.4478 114.6211 62.5146 69.0136 173.0082 28 G 3.5521 8.5369 114.4844 45.6980 0.0000 174.6040 29 K 4.0022 7.6197 120.3463 56.5755 32.6186 174.4432 30 R 3.6123 8.4553 118.6072 58.0473 29.5793 176.5510 31 H 3.9966 9.3179 118.2850 58.4861 23.9598 178.5944 32 L 3.3091 6.8834 119.8037 52.7697 43.9647 176.9428 33 N 4.6391 8.2211 120.6125 53.7126 39.3853 174.8418 34 W 4.6224 7.9548 124.3996 57.9924 32.9913 175.7120 35 Q 3.9935 8.5197 113.4207 55.6364 24.8706 174.9007 36 K 4.2836 8.1235 121.3602 57.1368 30.8680 176.2281 37 S 4.2719 6.5937 116.7818 56.6289 65.6899 175.8742 38 G 5.1024 9.4593 118.1914 45.5044 0.0000 173.6976 39 K 4.0238 7.7622 119.8339 56.7633 31.6889 176.6405 40 E 4.1465 8.1265 119.4003 59.3087 29.8534 178.2341 41 I 3.5248 8.0473 111.4340 63.7251 37.4264 176.6696 42 R 3.9435 7.4701 119.5167 59.2064 30.3671 177.0949 43 Q 4.4321 8.2857 118.8710 54.6757 27.3905 177.2836 44 K 4.4616 7.3213 117.4144 54.3880 33.1941 176.4527 45 G 4.1129 7.6988 108.6888 44.7597 0.0000 170.8454 46 R 4.7388 8.4413 119.0302 55.9496 31.3677 176.3500 47 K 4.8353 9.3883 119.4212 54.9011 36.1069 175.9208 48 F 4.7280 9.4245 117.4674 57.7360 38.3309 174.5887 49 V 4.4201 8.1155 113.0519 59.4701 34.6395 174.8728 50 L 4.5318 8.3367 123.7298 54.5418 44.5572 176.4117 51 A 3.8397 8.5512 128.3498 50.9502 16.0611 175.5615 52 K 4.3600 7.1333 124.9135 54.7600 36.0362 174.5044 53 P 4.3520 0.0000 0.0000 65.4098 31.2824 177.7895 54 E 3.9006 8.3190 117.0945 59.5979 29.1337 179.0592 55 A 3.9814 7.9659 121.3478 54.6009 18.4663 178.6437 56 E 3.8055 7.9966 116.9140 59.9283 29.4737 179.6474 57 R 3.9548 9.7927 117.4638 59.1725 29.8446 179.0882 58 I 3.7742 7.6707 119.0900 63.6593 37.4023 177.5608 59 K 4.4226 7.7290 117.5385 56.0043 33.1726 176.4650 60 L 5.2159 7.1857 120.1966 53.0762 40.4889 175.6425 61 L 4.1709 7.1980 120.4469 56.0128 42.9312 178.6736 62 L 4.2258 8.2427 119.0745 57.8895 42.1697 178.1213 63 P 4.2468 0.0000 0.0000 63.9482 31.5641 176.9730 64 Y 3.1580 8.0816 118.5721 59.6314 37.6722 171.4330 *65 E 4.1515 8.6395 116.0205 57.1897 30.5285 171.7461 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 P 0.00 4.37 0.00 2.20 2.14 0.00 3.77 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 2.00 0.00 3 K 8.37 3.93 0.00 1.86 1.80 0.00 1.76 0.00 0.00 1.67 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.49 7.81 4 M 9.45 4.10 0.00 2.00 1.99 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.59 0.00 5 K 8.32 4.58 0.00 1.78 1.71 0.00 1.79 0.00 0.00 1.76 0.00 0.00 3.03 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.38 1.41 7.81 6 T 8.09 4.22 4.28 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 1.24 0.00 0.00 7 H 8.74 4.40 0.00 3.25 3.27 0.00 5.60 0.00 0.00 0.00 0.00 6.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 K 8.53 4.04 0.00 1.76 1.84 0.00 1.76 0.00 0.00 1.82 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.51 1.45 7.81 9 G 8.07 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 A 8.18 4.39 1.33 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 0.00 0.00 0.00 0.00 0.00 11 K 8.12 3.92 0.00 1.78 2.00 0.00 1.79 0.00 0.00 1.72 0.00 0.00 3.08 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.44 1.56 7.81 12 K 7.77 4.45 0.00 1.80 1.83 0.00 1.70 0.00 0.00 1.76 0.00 0.00 3.08 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.71 7.81 13 R 8.07 4.64 0.00 1.84 1.95 0.00 3.01 0.00 0.00 3.14 7.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.55 0.00 14 V 7.52 4.72 2.22 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 0.79 0.00 0.00 0.92 0.00 0.00 15 K 8.75 4.60 0.00 1.85 1.59 0.00 1.69 0.00 0.00 1.59 0.00 0.00 2.81 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.33 1.36 7.81 16 I 8.48 4.36 1.86 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.92 0.91 0.00 0.00 17 T 9.33 3.90 4.25 0.00 0.00 0.00 0.00 0.00 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 18 A 9.08 4.69 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 19 S 7.53 4.47 0.00 3.98 3.97 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 20 G 8.39 4.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.05 4.22 0.00 1.75 1.79 0.00 1.65 0.00 0.00 1.73 0.00 0.00 2.84 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.53 1.43 7.81 22 V 8.32 4.66 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 0.95 0.00 0.00 0.92 0.00 0.00 23 V 8.87 4.95 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.98 0.00 0.00 24 A 8.80 4.84 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 25 M 8.25 4.27 0.00 1.99 2.03 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.49 0.00 26 K 8.25 4.48 0.00 1.67 1.59 0.00 1.59 0.00 0.00 1.77 0.00 0.00 2.84 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.44 1.29 7.81 27 T 8.45 3.94 4.19 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 1.16 0.00 0.00 28 G 8.54 3.55 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 0.00 0.00 0.00 29 K 7.62 4.00 0.00 1.60 1.76 0.00 1.72 0.00 0.00 1.69 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.40 7.81 30 R 8.46 3.61 0.00 1.76 1.93 0.00 3.27 0.00 0.00 3.11 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.76 0.00 31 H 9.32 4.00 0.00 3.33 3.58 0.00 5.68 0.00 0.00 0.00 0.00 6.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 L 6.88 3.31 0.00 1.96 2.21 1.25 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.86 0.00 0.00 0.00 0.00 0.00 0.00 33 N 8.22 4.64 0.00 3.09 3.08 0.00 0.00 7.17 8.24 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 34 W 7.95 4.62 0.00 3.30 3.28 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 35 Q 8.52 3.99 0.00 1.76 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.79 0.00 0.00 0.00 0.00 0.00 2.15 2.37 0.00 36 K 8.12 4.28 0.00 1.48 1.59 0.00 1.67 0.00 0.00 1.66 0.00 0.00 2.68 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.33 1.32 7.81 37 S 6.59 4.27 0.00 4.14 3.78 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 38 G 9.46 5.10 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 0.00 0.00 0.00 39 K 7.76 4.02 0.00 1.99 1.97 0.00 1.76 0.00 0.00 1.78 0.00 0.00 3.12 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.43 1.39 7.81 40 E 8.13 4.15 0.00 2.11 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 2.24 2.25 0.00 41 I 8.05 3.52 1.96 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.76 1.28 0.00 0.00 42 R 7.47 3.94 0.00 1.91 2.12 0.00 3.26 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.64 0.00 43 Q 8.29 4.43 0.00 2.16 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.49 6.94 0.00 0.00 0.00 0.00 0.00 2.34 2.30 0.00 44 K 7.32 4.46 0.00 1.63 1.66 0.00 1.53 0.00 0.00 1.60 0.00 0.00 2.98 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.26 1.39 7.81 45 G 7.70 4.11 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 0.00 0.00 0.00 46 R 8.44 4.74 0.00 1.73 1.90 0.00 3.19 0.00 0.00 3.29 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.63 0.00 47 K 9.39 4.84 0.00 1.36 1.69 0.00 0.96 0.00 0.00 1.37 0.00 0.00 2.84 0.00 0.00 2.71 0.00 0.00 0.00 0.00 1.18 1.50 7.81 48 F 9.42 4.73 0.00 3.10 3.02 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 49 V 8.12 4.42 2.06 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 0.60 0.00 0.00 0.96 0.00 0.00 50 L 8.34 4.53 0.00 1.67 1.56 0.97 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 51 A 8.55 3.84 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 52 K 7.13 4.36 0.00 1.90 1.71 0.00 1.59 0.00 0.00 1.85 0.00 0.00 3.17 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.24 1.31 7.81 53 P 0.00 4.35 0.00 2.30 2.28 0.00 3.66 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.20 0.00 54 E 8.32 3.90 0.00 2.20 2.28 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 2.36 2.44 0.00 55 A 7.97 3.98 1.32 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 0.00 0.00 0.00 56 E 8.00 3.81 0.00 2.06 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 2.30 2.40 0.00 57 R 9.79 3.95 0.00 2.16 1.92 0.00 3.12 0.00 0.00 3.36 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.64 0.00 58 I 7.67 3.77 2.00 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 1.70 0.72 0.90 0.00 0.00 59 K 7.73 4.42 0.00 1.72 1.84 0.00 1.49 0.00 0.00 1.59 0.00 0.00 2.84 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.44 1.45 7.81 60 L 7.19 5.22 0.00 1.57 1.75 0.93 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 61 L 7.20 4.17 0.00 1.67 1.61 0.94 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 0.00 0.00 0.00 0.00 0.00 0.00 62 L 8.24 4.23 0.00 1.74 1.75 0.94 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 63 P 0.00 4.25 0.00 2.23 2.24 0.00 4.09 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 2.12 2.05 0.00 64 Y 8.08 3.16 0.00 2.94 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 *65 E 8.64 4.15 0.00 1.73 1.76 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 2.13 2.37 0.00 * Residues marked with a * may have inaccurate shift predictions.