NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 C 4.8252 8.4544 118.1725 57.3438 41.5485 173.0233 10 T 3.8299 9.5635 117.0024 61.7335 68.4995 172.2218 11 C 4.6389 9.2358 119.3342 55.6159 40.7195 172.7386 12 I 3.7577 8.1740 125.6545 62.2622 38.1811 175.7297 13 S 4.7301 7.7229 112.7302 56.3432 65.4135 172.6425 14 I 4.6867 8.1602 125.7858 59.5174 40.2583 174.8973 15 S 4.6847 8.9239 119.4565 57.1887 63.5460 174.1417 16 N 4.8334 8.5109 121.9499 53.1285 39.2734 174.8860 17 Q 4.2603 7.9166 119.1126 54.1818 29.2178 174.2936 18 P 4.3256 0.0000 0.0000 62.8467 32.0365 175.8172 19 V 4.1143 7.9327 120.5025 61.3194 33.1055 175.8815 20 N 4.4928 8.5448 124.4830 52.6415 38.9276 173.6532 21 P 4.3830 0.0000 0.0000 66.3543 30.7206 178.1942 22 R 4.0997 7.8961 116.2554 58.5302 30.4506 177.3282 23 S 4.3754 8.5287 113.6516 58.8298 63.4059 173.4524 24 L 4.3883 7.2367 122.7504 54.7458 42.2441 175.6760 25 E 4.4033 9.3762 128.4413 58.2814 30.4542 176.0856 26 K 4.5072 7.4809 115.5189 56.0102 35.7432 173.6391 27 L 5.1677 8.5058 122.6112 53.3525 44.7515 175.0858 28 E 4.7775 9.2715 125.6922 54.5680 32.4429 174.8648 29 I 4.7434 8.4143 124.3482 59.6418 39.9768 175.1801 30 I 4.4772 8.7746 129.3366 58.3985 38.7703 173.5730 31 P 4.7412 0.0000 0.0000 62.3425 31.8642 176.1378 32 A 4.5505 8.6083 122.7707 53.1075 18.8493 177.0517 33 S 4.5764 9.1428 113.6552 57.2034 66.0454 174.4133 34 Q 4.1608 8.6729 116.6402 57.5269 28.6018 176.2437 35 F 4.5145 8.0482 116.9551 58.2828 40.5963 175.2048 36 C 4.7605 7.9641 119.9393 54.2866 45.5027 172.5318 37 P 4.2990 0.0000 0.0000 64.3007 31.0952 175.8212 38 R 4.7938 7.4417 114.4402 54.0350 32.8325 175.0849 39 V 4.0704 8.3715 119.9455 62.9580 32.4784 174.8449 40 E 4.8216 9.0658 126.6356 54.5642 32.7973 174.8822 41 I 5.0272 8.3275 123.7433 59.5689 40.7388 174.3562 42 I 5.0483 8.8520 127.2607 59.4575 40.6431 174.1811 43 A 5.0274 9.1834 129.5696 50.7917 21.2898 175.6044 44 T 4.7211 9.0011 119.2638 62.0603 70.8394 174.6415 45 M 4.8052 8.6520 126.5837 54.6831 32.8815 176.7850 46 K 4.2480 8.7450 119.4835 58.5372 32.9276 177.3857 47 K 4.5643 7.4124 117.6480 55.1129 36.1817 176.3166 48 K 3.8861 9.2873 115.6650 56.7521 29.3671 176.4904 49 G 3.9436 8.1909 104.5399 46.1912 0.0000 173.4898 50 E 4.2671 7.7784 121.0175 55.8066 30.6295 175.8930 51 K 5.1676 8.4556 124.2076 54.9747 36.8667 175.7158 52 R 4.5802 8.8235 122.4039 55.2902 33.9266 173.2533 53 C 5.0213 8.9665 124.2203 56.7785 41.4733 172.6823 54 L 5.1945 8.7676 123.9669 52.7213 44.1693 175.9183 55 N 4.6014 8.3245 121.0526 52.7610 38.4740 173.4885 56 P 4.4267 0.0000 0.0000 65.3670 31.8524 176.2118 57 E 4.4082 8.2047 118.0960 56.6485 30.0141 176.0906 58 S 4.5987 7.7906 113.4511 55.7322 64.6794 174.3790 59 K 3.9846 8.8227 127.9249 59.5139 31.6989 178.9238 60 A 3.9841 8.0208 120.6047 55.3151 18.0759 179.5421 61 I 3.6929 7.4474 116.8352 63.7809 37.2220 177.8325 62 K 4.2860 7.8690 117.4587 57.0937 32.1925 178.3705 63 N 4.4127 8.1289 120.2937 56.5283 38.8400 175.5669 *64 L 4.1420 7.7406 122.7307 54.4386 41.7950 178.1741 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 9 C 8.45 4.83 0.00 3.00 3.24 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 0.00 10 T 9.56 3.83 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 1.25 0.00 0.00 11 C 9.24 4.64 0.00 3.15 3.05 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 12 I 8.17 3.76 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 1.30 0.77 0.91 0.00 0.00 13 S 7.72 4.73 0.00 3.80 3.65 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.16 4.69 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 1.30 1.06 0.95 0.00 0.00 15 S 8.92 4.68 0.00 3.81 3.82 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 16 N 8.51 4.83 0.00 2.74 2.82 0.00 0.00 7.00 7.69 0.00 0.00 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 Q 7.92 4.26 0.00 2.06 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.83 0.00 0.00 0.00 0.00 0.00 2.38 2.47 0.00 18 P 0.00 4.33 0.00 2.03 2.00 0.00 3.66 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 2.03 2.08 0.00 19 V 7.93 4.11 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 0.78 0.00 0.00 0.93 0.00 0.00 20 N 8.54 4.49 0.00 2.87 2.71 0.00 0.00 6.85 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 P 0.00 4.38 0.00 2.29 2.33 0.00 3.74 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 2.09 0.00 22 R 7.90 4.10 0.00 1.80 2.03 0.00 3.20 0.00 0.00 3.22 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.86 0.00 23 S 8.53 4.38 0.00 3.93 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 24 L 7.24 4.39 0.00 1.65 1.74 0.97 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.00 0.00 0.00 0.00 0.00 0.00 25 E 9.38 4.40 0.00 2.13 1.94 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 2.28 2.39 0.00 26 K 7.48 4.51 0.00 1.81 1.83 0.00 1.49 0.00 0.00 1.74 0.00 0.00 2.76 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.35 1.38 7.81 27 L 8.51 5.17 0.00 1.61 1.54 0.92 0.87 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 28 E 9.27 4.78 0.00 1.91 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 2.22 2.25 0.00 29 I 8.41 4.74 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 1.35 0.61 0.91 0.00 0.00 30 I 8.77 4.48 1.88 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 1.28 0.92 0.92 0.00 0.00 31 P 0.00 4.74 0.00 2.08 2.07 0.00 3.79 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 1.99 0.00 32 A 8.61 4.55 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 33 S 9.14 4.58 0.00 4.10 4.07 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 0.00 0.00 0.00 0.00 34 Q 8.67 4.16 0.00 1.84 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.96 6.94 0.00 0.00 0.00 0.00 0.00 2.08 1.16 0.00 35 F 8.05 4.51 0.00 3.06 3.15 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 0.00 0.00 0.00 0.00 36 C 7.96 4.76 0.00 3.07 2.95 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 37 P 0.00 4.30 0.00 2.22 2.16 0.00 3.78 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 2.00 1.96 0.00 38 R 7.44 4.79 0.00 1.79 1.90 0.00 3.04 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.60 0.00 39 V 8.37 4.07 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 0.80 0.00 0.00 0.94 0.00 0.00 40 E 9.07 4.82 0.00 1.94 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 2.22 2.26 0.00 41 I 8.33 5.03 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 1.35 0.67 0.91 0.00 0.00 42 I 8.85 5.05 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 1.16 0.85 0.91 0.00 0.00 43 A 9.18 5.03 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 44 T 9.00 4.72 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 45 M 8.65 4.81 0.00 1.90 2.05 0.00 0.00 0.00 0.00 0.00 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.79 2.73 0.00 46 K 8.74 4.25 0.00 1.64 1.86 0.00 1.64 0.00 0.00 1.70 0.00 0.00 3.14 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.61 7.81 47 K 7.41 4.56 0.00 1.75 1.65 0.00 1.80 0.00 0.00 1.82 0.00 0.00 2.87 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.41 1.43 7.81 48 K 9.29 3.89 0.00 1.91 1.91 0.00 1.90 0.00 0.00 1.71 0.00 0.00 2.83 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.34 1.42 7.81 49 G 8.19 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 50 E 7.78 4.27 0.00 2.02 1.82 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 2.30 2.29 0.00 51 K 8.46 5.17 0.00 1.61 1.63 0.00 1.79 0.00 0.00 1.63 0.00 0.00 2.85 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.33 1.41 7.81 52 R 8.82 4.58 0.00 1.83 1.71 0.00 3.08 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.61 0.00 53 C 8.97 5.02 0.00 3.03 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 54 L 8.77 5.19 0.00 1.46 1.56 0.92 1.05 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 55 N 8.32 4.60 0.00 2.87 2.75 0.00 0.00 7.17 8.73 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 56 P 0.00 4.43 0.00 2.22 2.17 0.00 3.81 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 2.14 0.00 57 E 8.20 4.41 0.00 2.08 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.38 0.00 58 S 7.79 4.60 0.00 3.79 3.90 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 59 K 8.82 3.98 0.00 1.80 1.85 0.00 1.75 0.00 0.00 1.82 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.53 1.46 7.81 60 A 8.02 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 61 I 7.45 3.69 2.07 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 1.48 1.07 0.91 0.00 0.00 62 K 7.87 4.29 0.00 1.88 1.85 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.45 1.65 7.81 63 N 8.13 4.41 0.00 2.91 2.86 0.00 0.00 6.78 8.63 0.00 0.00 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 L 7.74 4.14 0.00 1.41 1.48 0.92 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.