NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3230 8.3344 115.2887 58.0662 62.8802 171.9998 3 I 4.2658 7.3165 119.6431 56.3228 40.4178 173.9991 4 T 4.1227 8.6719 119.1322 61.3505 71.6069 174.0102 5 S 4.0633 8.6934 115.7512 62.1597 62.1528 176.0321 6 D 4.4727 8.2158 120.4239 57.9265 40.6283 179.0806 7 E 3.7061 7.8555 118.3682 59.1406 29.3808 179.9153 8 V 3.7216 7.7398 119.3705 64.6688 31.7604 177.9079 9 N 4.5259 8.4317 117.6580 56.4184 38.6481 177.0934 10 F 4.0542 9.2426 122.6376 61.2243 38.9193 176.8991 11 L 4.1186 7.9940 119.8540 57.8347 41.8438 179.2294 12 V 3.5389 8.2968 118.6896 65.9118 31.5683 176.9992 13 Y 4.0102 8.4294 119.7314 61.1459 38.5442 178.5171 14 R 3.6967 7.6741 118.1949 59.4908 30.2763 178.4685 15 Y 4.0973 7.5612 118.2607 60.4147 38.7065 177.9356 16 L 3.7942 8.0909 120.3140 57.7974 41.8545 179.2934 17 Q 3.8175 7.6344 117.6588 59.2673 28.4932 179.2687 18 E 3.9805 7.8951 117.5231 58.6527 29.5339 178.5874 19 S 4.5337 7.3979 111.6370 57.4085 63.8162 173.9512 20 G 3.5204 7.7247 109.2706 47.2469 0.0000 175.2253 21 F 4.4101 7.8904 116.5157 56.3534 36.1848 176.4253 22 S 3.9836 7.4851 116.3465 61.6535 62.8913 174.5072 23 H 4.2735 8.0643 118.4519 59.0937 28.4148 177.8378 24 S 4.1856 8.2338 115.9951 61.6707 62.8274 176.0472 25 A 3.9542 8.7148 124.3536 55.5926 17.8660 179.5298 26 F 4.2576 8.4796 118.7155 61.7228 39.3972 177.6382 27 T 3.7694 7.8955 115.0630 66.4080 68.3587 176.4949 28 F 4.1601 9.3387 123.5133 61.5903 39.4882 177.3017 29 G 3.9144 8.5551 105.4557 48.1468 0.0000 175.6543 30 I 3.6916 6.8269 119.9567 63.3815 37.2370 177.8542 31 E 3.9187 8.0823 120.1889 57.8158 29.6439 177.7573 32 S 4.2707 7.4502 114.0621 61.8305 65.1002 174.9103 33 H 3.9394 7.2568 115.3805 58.3315 25.6198 176.3026 34 I 3.7034 7.5342 124.7350 63.7401 38.7553 177.0791 35 S 4.1890 7.9389 114.8651 61.1494 62.9672 175.4054 36 Q 4.2008 7.6711 118.0711 56.5853 28.4812 175.0742 37 S 4.7785 7.5021 110.5938 57.1778 63.9875 173.0862 38 N 4.7678 8.3904 122.1872 53.7699 38.9446 175.2061 39 I 4.0222 7.3101 117.6062 59.6692 39.3568 175.6886 40 N 4.5972 8.1296 122.1889 51.9517 38.6212 175.5606 41 G 3.9828 8.3792 116.3677 48.0859 0.0000 174.4386 42 T 3.9727 8.0247 109.3501 64.4130 68.7275 175.2223 43 L 4.0931 7.5221 120.3481 56.1110 41.9981 176.9421 44 V 3.9268 7.4985 119.0051 61.1756 31.0637 173.9466 45 P 4.5755 0.0000 0.0000 61.4824 32.0168 174.2573 46 P 4.5896 0.0000 0.0000 62.7077 32.1228 176.9757 47 A 3.7620 8.1393 119.1263 53.9697 17.0494 180.6702 48 A 3.7455 7.4078 117.4776 54.9868 18.8347 179.5702 49 L 3.8584 8.0923 117.9446 57.7214 42.3667 179.1877 50 I 3.5933 7.4655 118.8801 64.6690 37.1843 178.1097 51 S 4.1528 8.4500 114.9198 61.7021 62.7298 176.5677 52 I 3.7002 7.6128 123.0965 63.9068 36.5475 178.1502 53 L 4.0104 8.6317 121.6496 57.5101 41.9606 178.7909 54 Q 3.8678 8.5889 120.2636 59.2603 29.1239 178.4964 55 K 4.2026 7.9740 119.2087 58.7770 31.9595 179.5447 56 G 3.7196 7.8350 106.4820 47.9204 0.0000 175.7125 57 L 4.0241 7.4497 121.8078 57.3372 41.6030 179.2532 58 Q 4.2386 7.8501 118.9818 58.7860 28.9086 179.1730 59 Y 4.1297 8.2259 119.7383 60.3768 38.7516 178.1045 60 V 3.6326 7.8476 119.6555 66.0708 31.3937 177.7910 61 E 3.9408 8.6884 118.4422 59.4261 28.8726 179.3688 62 A 4.1071 8.2464 120.6315 54.7766 18.1728 179.4557 63 E 3.6291 7.4299 115.3910 59.1328 29.3719 179.1554 64 I 3.8649 7.5541 120.3071 64.3570 37.0168 178.6239 65 S 4.0021 8.2369 114.4975 61.0717 62.8937 176.2432 66 I 3.7541 7.1595 118.5424 64.3060 37.4795 176.3322 *67 N 4.5059 7.4539 120.9514 52.1129 38.2207 175.7082 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 S 8.33 4.32 0.00 3.83 3.87 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 3 I 7.32 4.27 1.87 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 1.47 0.99 0.90 0.00 0.00 4 T 8.67 4.12 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 1.21 0.00 0.00 5 S 8.69 4.06 0.00 3.92 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 6 D 8.22 4.47 0.00 2.78 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 7 E 7.86 3.71 0.00 2.28 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 0.00 2.33 2.33 0.00 8 V 7.74 3.72 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 1.00 0.00 0.00 0.95 0.00 0.00 9 N 8.43 4.53 0.00 3.25 3.18 0.00 0.00 6.69 8.18 0.00 0.00 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 F 9.24 4.05 0.00 3.26 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 11 L 7.99 4.12 0.00 2.23 1.78 1.04 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 12 V 8.30 3.54 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 0.31 0.00 0.00 0.86 0.00 0.00 13 Y 8.43 4.01 0.00 3.28 2.93 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 0.00 0.00 0.00 0.00 14 R 7.67 3.70 0.00 2.07 2.18 0.00 3.35 0.00 0.00 3.06 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 1.80 0.00 15 Y 7.56 4.10 0.00 3.01 3.03 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 16 L 8.09 3.79 0.00 1.61 1.58 0.61 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 17 Q 7.63 3.82 0.00 1.85 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.45 6.80 0.00 0.00 0.00 0.00 0.00 1.90 1.71 0.00 18 E 7.90 3.98 0.00 1.94 1.98 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 2.32 2.36 0.00 19 S 7.40 4.53 0.00 4.00 3.98 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 20 G 7.72 3.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.89 4.41 0.00 3.07 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 22 S 7.49 3.98 0.00 3.76 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 H 8.06 4.27 0.00 3.28 3.39 0.00 5.67 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.23 4.19 0.00 4.14 3.98 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 25 A 8.71 3.95 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 26 F 8.48 4.26 0.00 3.20 3.37 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 27 T 7.90 3.77 4.44 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 1.28 0.00 0.00 28 F 9.34 4.16 0.00 3.14 3.19 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 0.00 29 G 8.56 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 30 I 6.83 3.69 1.56 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 1.41 0.59 0.77 0.00 0.00 31 E 8.08 3.92 0.00 1.97 1.75 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 2.21 2.21 0.00 32 S 7.45 4.27 0.00 3.54 2.72 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 33 H 7.26 3.94 0.00 3.22 3.62 0.00 5.62 0.00 0.00 0.00 0.00 8.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 I 7.53 3.70 1.52 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 1.35 0.76 0.38 0.00 0.00 35 S 7.94 4.19 0.00 4.03 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 36 Q 7.67 4.20 0.00 2.03 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.70 0.00 0.00 0.00 0.00 0.00 2.33 2.31 0.00 37 S 7.50 4.78 0.00 4.04 3.73 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.39 4.77 0.00 2.69 2.76 0.00 0.00 6.91 7.45 0.00 0.00 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 I 7.31 4.02 0.67 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 1.30 0.55 0.08 0.00 0.00 40 N 8.13 4.60 0.00 2.63 2.66 0.00 0.00 6.94 7.99 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 41 G 8.38 3.98 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 0.00 0.00 0.00 42 T 8.02 3.97 4.27 0.00 0.00 0.00 0.00 0.00 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 43 L 7.52 4.09 0.00 1.78 1.76 0.90 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 44 V 7.50 3.93 2.53 0.00 0.00 0.00 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 1.17 0.00 0.00 45 P 0.00 4.58 0.00 2.12 2.02 0.00 3.78 0.00 0.00 3.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.13 0.00 46 P 0.00 4.59 0.00 2.20 1.99 0.00 3.78 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.10 0.00 47 A 8.14 3.76 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 48 A 7.41 3.75 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 49 L 8.09 3.86 0.00 1.70 1.37 0.86 0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 50 I 7.47 3.59 1.96 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 1.69 0.41 0.91 0.00 0.00 51 S 8.45 4.15 0.00 4.04 4.13 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.61 3.70 2.04 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 1.41 1.39 0.88 0.00 0.00 53 L 8.63 4.01 0.00 1.79 1.71 0.84 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.59 3.87 0.00 2.21 2.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 55 K 7.97 4.20 0.00 1.89 1.83 0.00 1.72 0.00 0.00 1.65 0.00 0.00 3.06 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.68 1.45 7.81 56 G 7.84 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 0.00 0.00 0.00 57 L 7.45 4.02 0.00 1.88 1.74 0.92 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 58 Q 7.85 4.24 0.00 2.37 2.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.80 0.00 0.00 0.00 0.00 0.00 2.41 2.43 0.00 59 Y 8.23 4.13 0.00 3.11 3.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 V 7.85 3.63 2.27 0.00 0.00 0.00 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 1.03 0.00 0.00 61 E 8.69 3.94 0.00 2.01 1.98 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 2.33 2.44 0.00 62 A 8.25 4.11 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 63 E 7.43 3.63 0.00 2.06 1.86 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 2.03 1.79 0.00 64 I 7.55 3.86 1.97 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 1.58 0.86 0.89 0.00 0.00 65 S 8.24 4.00 0.00 3.98 3.98 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 66 I 7.16 3.75 1.84 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 1.38 0.61 0.88 0.00 0.00 *67 N 7.45 4.51 0.00 2.31 2.65 0.00 0.00 6.94 7.44 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 * Residues marked with a * may have inaccurate shift predictions.