NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 40 A 4.2963 8.2601 123.5893 51.5855 18.7857 176.1633 41 A 4.1100 8.2344 123.6271 51.3189 19.2002 175.2400 42 P 4.5063 0.0000 0.0000 62.1397 32.9948 174.7379 43 E 4.3147 8.3928 119.5670 56.2026 30.0199 176.9478 44 S 4.7969 8.5995 115.7121 57.8901 64.5595 172.8452 45 F 5.0318 8.3836 113.8599 56.3020 41.5092 173.1369 46 D 5.0631 8.7191 118.7882 53.8771 43.6381 173.9129 47 E 4.7771 9.2785 123.2806 55.8112 33.8367 174.1199 48 V 4.6213 8.3710 119.8454 61.2846 32.8047 174.0040 49 Y 4.5939 9.2487 128.9543 56.5961 40.7850 175.5512 50 K 3.7202 9.2187 128.3326 57.5412 29.4345 175.9949 51 G 3.9398 8.0921 102.7808 45.8005 0.0000 173.1169 52 R 4.6520 7.7088 118.7398 53.9212 33.3015 174.5493 53 R 4.8189 8.7916 122.9992 55.9164 31.4861 174.9811 54 I 5.2482 9.1026 120.2763 59.3538 40.4886 174.5416 55 Q 4.7692 9.1504 123.8718 54.0450 33.2664 174.4448 56 G 3.8821 7.4448 108.1678 44.5572 0.0000 171.5775 57 R 4.7389 7.4024 116.7459 53.7565 33.0356 172.4648 58 P 4.3272 0.0000 0.0000 64.1816 31.8040 174.2252 59 A 3.7951 9.0738 126.8444 54.2476 18.0595 178.0808 *71 G 4.1692 8.4471 108.2178 44.8956 0.0000 172.6454 72 Y 5.1837 7.9008 120.8367 56.4028 42.5087 173.1493 73 E 4.6519 8.9789 126.0489 54.4969 32.8026 175.1153 74 V 4.7723 7.7252 121.6880 61.1199 35.4640 174.0497 75 F 5.2441 9.2941 124.7981 55.6485 43.4733 174.1167 76 V 4.4738 9.0284 122.6482 61.2324 33.7151 175.1845 77 D 4.5374 10.1683 130.5034 55.4927 38.6982 175.5354 78 G 3.9105 8.6388 106.5281 45.2632 0.0000 173.9654 79 V 4.3182 7.5837 120.5931 60.7338 32.7287 174.8809 80 Q 4.0026 8.8141 128.6255 55.9234 29.5386 174.4975 81 L 4.6993 8.2908 127.2053 53.1033 44.2448 175.3244 82 H 4.3428 8.8993 126.6804 56.5852 30.7184 174.2665 83 V 5.0209 8.2282 117.9306 59.8832 35.7796 174.5425 84 M 4.7551 9.2851 121.7227 53.9246 36.0261 173.5983 85 R 3.7832 7.9587 124.4309 54.4554 31.7168 175.2866 86 N 4.6385 8.6556 123.2725 51.7861 40.2588 175.9522 87 A 3.8542 8.7033 124.2891 55.6471 18.3471 178.6637 88 D 4.4738 7.8516 111.5052 53.9182 39.7156 176.9322 89 G 3.9165 8.1707 109.9187 45.2759 0.0000 174.1257 90 S 4.6898 8.2293 114.6818 58.0860 64.7487 173.0506 91 W 5.4335 9.7520 120.2212 55.0803 33.4550 174.5118 92 I 5.1171 8.7171 114.1312 59.8297 41.2622 173.5257 93 S 5.2541 8.3556 115.3834 56.1904 66.3055 175.5217 94 V 3.7506 8.8440 120.1203 64.5246 31.0514 177.5504 95 V 4.0806 7.6298 111.7663 61.7447 32.5317 176.6566 96 S 4.7107 7.8571 114.3046 57.8897 63.1590 174.3582 97 H 4.2809 7.9987 119.4564 57.6724 30.4525 174.6838 98 Y 4.7060 7.8939 114.3078 58.2229 38.5517 175.4409 99 D 4.8294 7.6510 120.2784 50.9557 41.2721 172.5726 100 P 4.6077 0.0000 0.0000 62.2433 32.3397 176.3745 101 V 4.6123 8.5891 115.2442 58.4493 35.1697 175.0102 102 P 4.0009 0.0000 0.0000 65.8309 31.2953 176.6666 103 T 4.5396 7.3710 107.1912 58.2642 73.1687 172.7916 104 P 3.5863 0.0000 0.0000 65.2962 31.0230 178.9971 105 R 2.7992 7.2776 116.8587 58.8180 29.8085 178.1934 106 A 3.7313 7.5729 120.4129 55.0398 18.3597 179.4953 107 A 3.8961 7.8840 119.0125 55.1403 18.4353 179.7689 108 A 3.9872 8.0467 119.4702 55.4186 18.4906 180.1252 109 R 3.3614 8.0362 116.7008 59.0828 29.9135 179.1763 110 A 4.0155 8.1596 120.5359 54.8631 18.2292 179.6264 111 A 3.9332 8.0045 119.3795 55.4004 18.0325 179.9025 112 V 3.6248 8.0003 116.8111 66.2812 31.3424 177.8527 113 D 4.4519 8.1922 117.4941 57.5499 40.8346 178.1050 114 E 4.1125 8.1824 118.2901 59.4027 29.8848 178.6437 115 L 4.0739 8.5383 119.1232 55.4621 42.1624 176.9988 116 Q 3.3581 8.7783 116.3959 56.8895 26.6763 174.8070 117 G 3.9600 8.2667 104.2567 45.3577 0.0000 173.7258 118 A 4.1839 7.6496 122.8391 51.0976 18.9685 175.8430 119 P 4.4339 0.0000 0.0000 62.4145 32.1355 175.8565 120 L 4.4577 8.1943 122.4641 54.1144 43.2632 176.6148 121 L 4.2789 8.3858 123.5303 55.0337 41.7532 176.5742 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 40 A 8.26 4.30 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 41 A 8.23 4.11 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 4.51 0.00 1.66 1.87 0.00 3.68 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 2.20 0.00 43 E 8.39 4.31 0.00 2.03 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.28 0.00 44 S 8.60 4.80 0.00 3.92 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 45 F 8.38 5.03 0.00 3.14 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 46 D 8.72 5.06 0.00 2.61 2.57 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 47 E 9.28 4.78 0.00 2.14 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 0.00 2.35 2.38 0.00 48 V 8.37 4.62 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 0.84 0.00 0.00 0.97 0.00 0.00 49 Y 9.25 4.59 0.00 3.16 2.82 0.00 0.00 0.00 0.00 0.00 0.00 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 K 9.22 3.72 0.00 1.56 1.57 0.00 1.70 0.00 0.00 1.47 0.00 0.00 2.72 0.00 0.00 2.76 0.00 0.00 0.00 0.00 0.67 0.21 7.81 51 G 8.09 3.94 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 0.00 0.00 0.00 52 R 7.71 4.65 0.00 2.05 1.85 0.00 3.15 0.00 0.00 3.15 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.71 0.00 53 R 8.79 4.82 0.00 1.96 1.84 0.00 3.05 0.00 0.00 3.23 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.62 0.00 54 I 9.10 5.25 2.16 0.00 0.00 0.82 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 0.97 1.06 0.00 0.00 55 Q 9.15 4.77 0.00 1.98 1.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.78 0.00 0.00 0.00 0.00 0.00 2.34 2.27 0.00 56 G 7.44 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 57 R 7.40 4.74 0.00 1.65 1.75 0.00 2.69 0.00 0.00 3.14 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.39 0.00 58 P 0.00 4.33 0.00 2.14 2.23 0.00 3.63 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 2.01 0.00 59 A 9.07 3.80 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 *71 G 8.45 4.17 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 0.00 72 Y 7.90 5.18 0.00 3.33 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 73 E 8.98 4.65 0.00 1.77 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.29 2.15 0.00 74 V 7.73 4.77 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.00 0.00 1.09 0.00 0.00 75 F 9.29 5.24 0.00 2.95 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 76 V 9.03 4.47 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 1.06 0.00 0.00 1.00 0.00 0.00 77 D 10.17 4.54 0.00 2.86 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 78 G 8.64 3.91 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 0.00 0.00 0.00 79 V 7.58 4.32 2.26 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 1.02 0.00 0.00 1.02 0.00 0.00 80 Q 8.81 4.00 0.00 1.99 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.47 0.00 0.00 0.00 0.00 0.00 2.07 1.66 0.00 81 L 8.29 4.70 0.00 1.58 1.46 0.95 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 82 H 8.90 4.34 0.00 3.32 3.20 0.00 5.86 0.00 0.00 0.00 0.00 6.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 V 8.23 5.02 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.00 0.00 1.15 0.00 0.00 84 M 9.29 4.76 0.00 1.86 1.77 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 2.45 2.38 0.00 85 R 7.96 3.78 0.00 0.67 1.08 0.00 2.94 0.00 0.00 2.92 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.87 0.50 0.00 86 N 8.66 4.64 0.00 2.67 2.59 0.00 0.00 6.61 7.94 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 87 A 8.70 3.85 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 88 D 7.85 4.47 0.00 2.77 2.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 G 8.17 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 S 8.23 4.69 0.00 4.05 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 91 W 9.75 5.43 0.00 3.12 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 92 I 8.72 5.12 1.81 0.00 0.00 0.48 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 0.94 0.84 0.00 0.00 93 S 8.36 5.25 0.00 4.05 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 94 V 8.84 3.75 2.17 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 0.75 0.00 0.00 0.92 0.00 0.00 95 V 7.63 4.08 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 0.70 0.00 0.00 0.97 0.00 0.00 96 S 7.86 4.71 0.00 3.85 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 H 8.00 4.28 0.00 2.94 2.51 0.00 5.73 0.00 0.00 0.00 0.00 7.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 Y 7.89 4.71 0.00 2.98 2.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 D 7.65 4.83 0.00 2.63 2.58 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 0.00 100 P 0.00 4.61 0.00 2.08 1.95 0.00 3.69 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 2.03 2.10 0.00 101 V 8.59 4.61 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 0.88 0.00 0.00 0.99 0.00 0.00 102 P 0.00 4.00 0.00 2.16 2.20 0.00 3.71 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 1.95 1.95 0.00 103 T 7.37 4.54 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.00 0.00 104 P 0.00 3.59 0.00 1.83 0.97 0.00 3.01 0.00 0.00 2.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 0.44 0.00 105 R 7.28 2.80 0.00 0.67 1.32 0.00 2.96 0.00 0.00 2.87 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.13 0.64 0.00 106 A 7.57 3.73 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 A 7.88 3.90 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 0.00 108 A 8.05 3.99 1.46 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 0.00 0.00 0.00 109 R 8.04 3.36 0.00 1.59 1.05 0.00 2.71 0.00 0.00 2.38 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.50 1.35 0.00 110 A 8.16 4.02 1.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 A 8.00 3.93 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 0.00 112 V 8.00 3.62 2.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.00 0.00 1.13 0.00 0.00 113 D 8.19 4.45 0.00 3.00 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 E 8.18 4.11 0.00 2.15 2.16 0.00 0.00 0.00 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 2.75 0.00 115 L 8.54 4.07 0.00 1.89 1.88 1.02 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 0.00 0.00 0.00 0.00 0.00 0.00 116 Q 8.78 3.36 0.00 2.18 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.59 0.00 0.00 0.00 0.00 0.00 2.33 2.57 0.00 117 G 8.27 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 A 7.65 4.18 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 P 0.00 4.43 0.00 2.07 2.02 0.00 3.69 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.09 0.00 120 L 8.19 4.46 0.00 1.64 1.58 0.95 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 121 L 8.39 4.28 0.00 1.69 1.57 0.93 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.