NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 M 4.5629 8.2629 118.3338 55.0739 33.4062 173.9324 5 K 4.8493 8.5951 120.6207 52.2878 34.8759 167.8934 6 E 4.7948 9.6875 120.8051 54.7138 34.2546 173.0173 7 L 5.0130 8.4418 120.9536 53.2124 44.9783 175.3936 8 V 4.5124 9.2309 124.7563 60.9959 34.6715 173.6338 9 E 5.3147 8.8960 127.9758 54.6580 32.2997 174.3272 10 M 5.0266 9.0708 122.3013 53.8057 35.6868 173.1966 11 A 5.2385 8.5365 120.1848 50.1729 21.5600 176.0415 12 V 4.5069 8.5744 121.0370 60.0740 35.6476 173.3559 13 P 5.0455 0.0000 0.0000 61.8785 32.1603 177.0079 14 E 3.9226 9.1906 123.8762 59.7403 29.2278 178.8779 15 N 4.2900 8.2245 114.8835 55.9370 38.9075 176.0146 16 L 4.4960 7.8518 117.7761 54.5111 42.2147 178.2354 17 V 3.8436 7.6897 119.7129 66.1534 31.0217 177.9808 18 G 3.5115 8.0087 105.8680 47.9846 0.0000 174.1219 19 A 4.1504 8.2787 120.6862 52.7621 18.1470 177.4335 20 I 4.1571 7.1048 116.4961 59.3732 38.9040 174.2404 *27 T 4.1259 8.1695 121.8877 61.4541 69.0370 175.6613 28 L 3.9169 7.5018 121.9040 57.4158 42.1855 178.7118 29 V 3.6616 7.5990 118.0986 65.6403 31.5082 177.3969 30 E 4.0580 7.9438 118.7498 59.2966 29.5420 178.2199 31 Y 4.3938 8.0890 117.1467 61.1109 37.8386 178.1472 32 Q 4.4812 8.0010 120.6657 58.3542 28.5783 178.2431 33 E 3.9915 7.9932 119.2480 58.9068 29.7466 178.4961 34 L 4.1643 8.1870 119.0081 57.7392 41.8433 178.8417 35 T 4.3309 7.9464 107.6144 61.5123 69.4907 176.0068 36 G 3.8544 8.4104 108.6668 45.0402 0.0000 172.5308 37 A 4.9160 7.7892 123.2489 50.6513 22.1313 177.1019 38 R 4.6431 8.7299 120.9651 55.8616 31.1435 176.1667 39 I 4.9802 8.5660 127.1263 59.2259 40.1261 175.6557 40 Q 4.5907 9.2976 127.0774 53.9420 31.6831 171.1954 41 I 4.5893 8.3980 125.5830 59.3452 38.9449 174.2460 42 S 4.1854 8.4365 116.6553 60.8840 63.2328 177.4879 *51 T 4.0950 9.1910 104.3253 61.8330 70.1348 175.2588 52 R 4.1528 8.4750 121.8625 58.2875 30.2611 175.3765 53 N 5.5997 7.8993 113.9229 51.4695 42.3313 174.1409 54 R 4.7502 9.2040 123.4411 55.6218 32.3168 176.5038 55 R 4.7448 7.9905 122.0489 56.2426 31.3646 175.2222 56 V 4.6735 9.1379 123.0140 60.7717 34.6629 174.2096 57 T 5.1076 8.9642 124.4557 61.8493 71.2588 173.1729 58 I 5.2247 8.9434 127.3509 59.6825 40.7104 174.7538 59 T 5.0300 10.0266 116.1578 59.6824 72.5852 174.9166 60 G 3.9361 7.6582 109.1193 45.3477 0.0000 172.4878 61 S 4.8619 7.9387 117.1472 56.8460 65.2537 173.0770 62 P 4.4681 0.0000 0.0000 65.1533 31.1165 178.8523 63 A 3.9420 7.9589 118.6550 55.0216 18.3038 179.3561 64 A 3.9374 7.9608 119.2726 55.6832 18.4622 179.9798 65 T 3.8009 8.0436 114.3222 66.8923 68.4346 176.7313 66 Q 3.9690 8.1842 121.2713 58.8935 28.9820 177.9390 67 A 3.9680 8.1665 121.7631 54.9035 18.3818 179.3549 68 A 3.8472 8.2094 119.4628 55.3879 18.5268 179.3455 69 Q 3.9130 8.1824 118.0027 59.6614 29.0522 178.2142 70 Y 4.0106 8.2263 120.3518 60.8879 38.6434 178.2072 71 L 3.8039 7.9604 118.6307 57.4243 41.8605 179.3454 72 I 4.0010 7.8993 120.0756 64.6407 37.1135 178.5210 73 S 4.1156 8.0893 115.8914 61.7721 62.3505 176.8543 74 Q 3.9727 7.4487 119.8314 58.7963 28.4261 178.7074 75 R 4.1316 7.8721 118.0126 58.0012 30.1225 178.3735 76 V 4.2526 7.4442 116.8241 63.5860 32.3397 176.0324 77 T 4.4461 7.5874 116.3589 61.7893 71.2267 173.1587 78 Y 4.1327 8.7192 128.6869 57.4222 39.4321 175.3494 79 E 4.1783 8.0086 125.5197 56.4951 30.2893 175.6382 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 4 M 8.26 4.56 0.00 2.15 2.32 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.62 0.00 5 K 8.60 4.85 0.00 1.60 1.57 0.00 1.77 0.00 0.00 1.73 0.00 0.00 2.86 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.23 1.07 7.81 6 E 9.69 4.79 0.00 1.92 2.03 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 2.32 2.25 0.00 7 L 8.44 5.01 0.00 1.64 1.54 0.93 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 8 V 9.23 4.51 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 0.98 0.00 0.00 0.94 0.00 0.00 9 E 8.90 5.31 0.00 1.98 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 2.17 2.36 0.00 10 M 9.07 5.03 0.00 2.08 2.10 0.00 0.00 0.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.49 0.00 11 A 8.54 5.24 1.22 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 0.00 0.00 0.00 0.00 0.00 0.00 12 V 8.57 4.51 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 0.98 0.00 0.00 0.94 0.00 0.00 13 P 0.00 5.05 0.00 2.22 2.08 0.00 3.95 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 2.11 2.03 0.00 14 E 9.19 3.92 0.00 2.12 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 2.31 2.41 0.00 15 N 8.22 4.29 0.00 2.73 2.89 0.00 0.00 6.81 7.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 L 7.85 4.50 0.00 1.65 1.68 0.92 0.59 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 17 V 7.69 3.84 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 1.00 0.00 0.00 1.00 0.00 0.00 18 G 8.01 3.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.28 4.15 1.28 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 0.00 0.00 20 I 7.10 4.16 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.97 1.01 0.00 0.00 *27 T 8.17 4.13 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 1.10 0.00 0.00 28 L 7.50 3.92 0.00 1.67 1.58 0.92 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 29 V 7.60 3.66 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 0.98 0.00 0.00 0.92 0.00 0.00 30 E 7.94 4.06 0.00 2.09 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 0.00 2.53 2.47 0.00 31 Y 8.09 4.39 0.00 2.96 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 32 Q 8.00 4.48 0.00 2.23 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.82 0.00 0.00 0.00 0.00 0.00 2.51 2.55 0.00 33 E 7.99 3.99 0.00 2.18 2.01 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 2.34 2.36 0.00 34 L 8.19 4.16 0.00 1.99 1.72 0.96 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 35 T 7.95 4.33 4.39 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 1.19 0.00 0.00 36 G 8.41 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.79 4.92 1.25 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 0.00 0.00 0.00 38 R 8.73 4.64 0.00 1.50 1.82 0.00 3.21 0.00 0.00 3.17 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.47 0.00 39 I 8.57 4.98 1.92 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.14 0.96 0.00 0.00 40 Q 9.30 4.59 0.00 1.65 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.84 0.00 0.00 0.00 0.00 0.00 2.17 2.17 0.00 41 I 8.40 4.59 1.87 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 1.41 1.27 0.91 0.00 0.00 42 S 8.44 4.19 0.00 3.88 3.44 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 *51 T 9.19 4.09 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 52 R 8.47 4.15 0.00 1.76 1.97 0.00 3.19 0.00 0.00 3.34 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.22 0.00 53 N 7.90 5.60 0.00 2.60 2.79 0.00 0.00 7.09 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 R 9.20 4.75 0.00 1.71 1.83 0.00 3.48 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 1.66 1.52 0.00 55 R 7.99 4.74 0.00 1.54 1.79 0.00 3.20 0.00 0.00 3.09 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.44 0.00 56 V 9.14 4.67 2.10 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 0.94 0.00 0.00 0.94 0.00 0.00 57 T 8.96 5.11 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 1.22 0.00 0.00 58 I 8.94 5.22 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.98 0.98 0.00 0.00 59 T 10.03 5.03 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 1.22 0.00 0.00 60 G 7.66 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 61 S 7.94 4.86 0.00 4.06 4.01 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 62 P 0.00 4.47 0.00 2.17 2.14 0.00 3.87 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.16 0.00 63 A 7.96 3.94 1.30 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 0.00 0.00 0.00 64 A 7.96 3.94 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 65 T 8.04 3.80 4.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 66 Q 8.18 3.97 0.00 2.14 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.81 0.00 0.00 0.00 0.00 0.00 2.34 2.39 0.00 67 A 8.17 3.97 1.35 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 0.00 0.00 0.00 68 A 8.21 3.85 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 69 Q 8.18 3.91 0.00 2.17 2.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.75 0.00 0.00 0.00 0.00 0.00 2.38 2.56 0.00 70 Y 8.23 4.01 0.00 3.12 3.08 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 71 L 7.96 3.80 0.00 1.11 1.05 0.54 1.12 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 72 I 7.90 4.00 2.01 0.00 0.00 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.24 0.95 0.00 0.00 73 S 8.09 4.12 0.00 3.81 3.79 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 74 Q 7.45 3.97 0.00 2.11 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.26 7.01 0.00 0.00 0.00 0.00 0.00 1.58 2.11 0.00 75 R 7.87 4.13 0.00 2.11 2.03 0.00 3.52 0.00 0.00 3.20 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.89 0.00 76 V 7.44 4.25 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 0.89 0.00 0.00 0.93 0.00 0.00 77 T 7.59 4.45 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 1.26 0.00 0.00 78 Y 8.72 4.13 0.00 2.87 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 79 E 8.01 4.18 0.00 1.88 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 2.31 2.19 0.00 * Residues marked with a * may have inaccurate shift predictions.