NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 K 4.3780 8.1727 122.0577 56.6531 34.1201 173.9285 2 E 4.7502 8.5103 124.0400 54.4886 32.8696 169.0922 3 V 4.4251 9.6531 120.5532 59.6367 35.4370 173.4589 4 C 5.2915 8.3991 121.1359 55.2745 41.4588 173.0707 5 Y 5.1163 8.9186 120.8481 55.6035 40.8027 175.1602 6 E 3.9336 8.9329 121.6966 58.4526 29.9380 179.2144 7 Q 3.6618 8.8893 119.7197 56.7958 27.8216 174.1673 8 I 4.3270 7.9692 109.1384 59.9660 38.7462 177.5354 9 G 3.6743 7.7460 108.9715 45.3081 0.0000 171.7329 10 C 5.3702 8.0016 116.5217 55.1341 44.5276 173.7527 11 F 4.6736 9.1460 119.1119 55.8589 42.5337 174.4991 12 S 5.2511 8.6157 117.7994 56.3991 65.8374 173.3164 13 D 4.8954 8.1524 117.3937 53.0669 39.4190 176.5717 14 A 4.3675 7.9784 123.8549 51.8149 19.0956 177.6175 15 E 4.5336 8.7077 117.2615 55.5300 30.1505 174.9549 16 P 4.5211 0.0000 0.0000 62.6990 31.5162 177.0789 17 W 4.2545 7.7973 121.2975 59.9555 28.9682 175.5516 18 A 5.1221 7.4109 118.5546 53.2832 21.2980 176.5011 19 G 3.9596 8.5770 105.6054 46.2237 0.0000 173.4314 20 T 4.5644 7.2733 108.9616 58.9875 71.5138 175.0142 21 A 4.0058 8.3854 124.1457 55.0263 18.5657 179.0848 22 I 4.0366 7.6327 115.5487 63.4750 38.0642 176.5089 23 R 4.6490 7.9748 119.0490 53.3392 30.6984 173.6851 24 P 4.4260 0.0000 0.0000 64.9456 31.9628 177.8988 25 L 4.1808 7.7551 118.9409 54.1021 41.7582 177.4798 26 K 4.3199 8.5083 123.9434 55.2669 30.8932 175.5142 27 V 4.4257 7.9649 121.9768 60.7218 34.2080 175.0840 28 L 4.6331 8.3615 126.5228 52.5686 43.2276 174.7472 29 P 4.2533 0.0000 0.0000 62.2296 31.7459 176.6443 30 W 4.6459 8.3685 121.9618 56.3603 29.9989 176.4172 30A S 3.2358 8.1704 114.4734 56.8862 64.7651 173.2735 31 P 4.0953 0.0000 0.0000 65.7744 30.8568 178.8645 32 E 3.9836 7.8895 114.7084 59.1405 29.6887 178.7012 33 R 3.8726 7.6567 119.2435 59.2068 30.1713 178.2196 34 I 4.0840 7.7186 118.9728 62.6199 37.4505 176.8657 35 G 3.8202 8.4569 106.5900 46.3172 0.0000 174.1797 36 T 3.7799 8.0955 115.5714 63.6420 69.0209 174.1947 37 R 4.5662 8.1949 124.5405 54.2397 33.1143 175.2172 38 F 4.4530 8.7356 120.4823 55.9496 40.9249 174.4146 39 L 4.6414 8.3300 124.6874 53.0056 43.0058 175.9701 40 L 4.6203 8.5914 127.1603 54.0005 43.7359 174.8670 41 Y 5.4960 8.9011 122.7039 55.4271 41.8577 174.6261 42 T 4.8321 8.4996 111.8304 59.6446 72.3742 174.5810 43 N 4.4201 8.8051 118.5092 56.3326 38.7151 177.1519 44 K 4.1866 7.7397 116.6783 58.5485 32.8857 177.1220 45 N 5.0860 7.8946 115.4721 50.4792 36.5491 173.1205 46 P 4.6239 0.0000 0.0000 65.2219 32.5502 177.7304 47 N 4.8621 8.2940 115.2069 53.5915 40.3979 174.5938 48 N 5.0995 7.9978 114.3085 50.9471 41.2081 174.2317 49 F 4.2198 8.2640 117.5739 56.6379 39.5222 174.4262 50 Q 4.6993 8.3745 118.0252 54.3789 31.7541 175.0080 51 T 4.7351 8.7715 120.9222 63.2941 69.2841 173.9747 52 L 4.8390 8.7238 126.6370 52.8886 44.2030 175.9248 53 L 4.8559 8.2220 122.0222 52.2650 43.8817 175.2380 54 P 4.0095 0.0000 0.0000 64.7699 31.9128 176.5921 *700 S 4.7050 7.8814 117.6330 58.6689 63.1985 173.3930 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 1 K 8.17 4.38 0.00 1.88 1.90 0.00 1.70 0.00 0.00 1.84 0.00 0.00 2.85 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.42 1.46 7.81 2 E 8.51 4.75 0.00 2.03 1.71 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 0.00 2.12 2.34 0.00 3 V 9.65 4.43 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.66 0.00 0.00 0.95 0.00 0.00 4 C 8.40 5.29 0.00 2.69 2.86 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 0.00 0.00 0.00 5 Y 8.92 5.12 0.00 3.15 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 6 E 8.93 3.93 0.00 2.09 1.95 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 2.45 2.43 0.00 7 Q 8.89 3.66 0.00 2.24 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.97 0.00 0.00 0.00 0.00 0.00 2.27 2.35 0.00 8 I 7.97 4.33 2.09 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.06 1.00 0.00 0.00 9 G 7.75 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 C 8.00 5.37 0.00 2.62 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 11 F 9.15 4.67 0.00 2.84 2.69 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 0.00 0.00 0.00 0.00 12 S 8.62 5.25 0.00 4.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 D 8.15 4.90 0.00 2.87 2.85 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 14 A 7.98 4.37 1.41 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 0.00 0.00 0.00 0.00 0.00 0.00 15 E 8.71 4.53 0.00 2.02 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 2.19 0.00 16 P 0.00 4.52 0.00 1.80 1.90 0.00 3.03 0.00 0.00 3.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 1.48 0.00 17 W 7.80 4.25 0.00 3.54 3.42 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 18 A 7.41 5.12 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 19 G 8.58 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 20 T 7.27 4.56 4.20 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 21 A 8.39 4.01 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 22 I 7.63 4.04 1.83 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.56 0.88 0.00 0.00 23 R 7.97 4.65 0.00 1.81 1.92 0.00 3.10 0.00 0.00 3.31 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.51 0.00 24 P 0.00 4.43 0.00 2.22 2.31 0.00 3.95 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 1.95 0.00 25 L 7.76 4.18 0.00 1.67 1.68 0.94 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 26 K 8.51 4.32 0.00 1.78 2.03 0.00 1.72 0.00 0.00 1.67 0.00 0.00 2.96 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.47 1.45 7.81 27 V 7.96 4.43 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 0.86 0.00 0.00 0.96 0.00 0.00 28 L 8.36 4.63 0.00 1.75 1.64 0.96 1.18 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 29 P 0.00 4.25 0.00 1.81 1.68 0.00 3.71 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 1.58 1.91 0.00 30 W 8.37 4.65 0.00 3.22 2.86 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 0.00 0.00 0.00 30A S 8.17 3.24 0.00 3.78 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 31 P 0.00 4.10 0.00 2.06 2.08 0.00 2.91 0.00 0.00 2.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.93 0.00 32 E 7.89 3.98 0.00 2.07 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 2.21 2.28 0.00 33 R 7.66 3.87 0.00 1.59 1.82 0.00 2.58 0.00 0.00 2.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.76 1.12 0.00 34 I 7.72 4.08 1.99 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.96 0.91 0.00 0.00 35 G 8.46 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 0.00 0.00 0.00 36 T 8.10 3.78 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 0.94 0.00 0.00 37 R 8.19 4.57 0.00 1.57 1.65 0.00 3.11 0.00 0.00 3.17 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.57 0.00 38 F 8.74 4.45 0.00 3.22 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.33 4.64 0.00 1.52 1.31 0.61 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 40 L 8.59 4.62 0.00 1.80 1.66 0.97 0.66 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 41 Y 8.90 5.50 0.00 2.89 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 42 T 8.50 4.83 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 1.25 0.00 0.00 43 N 8.81 4.42 0.00 2.74 2.95 0.00 0.00 6.92 7.61 0.00 0.00 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 K 7.74 4.19 0.00 1.89 1.88 0.00 1.67 0.00 0.00 1.77 0.00 0.00 3.04 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.49 1.54 7.81 45 N 7.89 5.09 0.00 2.95 2.93 0.00 0.00 6.74 7.10 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 46 P 0.00 4.62 0.00 2.23 2.26 0.00 3.85 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.01 0.00 47 N 8.29 4.86 0.00 2.76 2.93 0.00 0.00 6.75 8.00 0.00 0.00 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 N 8.00 5.10 0.00 2.61 2.51 0.00 0.00 6.93 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 49 F 8.26 4.22 0.00 2.55 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 0.00 0.00 0.00 50 Q 8.37 4.70 0.00 2.01 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 7.04 0.00 0.00 0.00 0.00 0.00 2.21 2.23 0.00 51 T 8.77 4.74 4.33 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 1.27 0.00 0.00 52 L 8.72 4.84 0.00 1.53 1.52 0.94 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 53 L 8.22 4.86 0.00 1.45 1.52 0.93 1.08 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 54 P 0.00 4.01 0.00 2.03 1.79 0.00 3.63 0.00 0.00 3.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.68 0.00 *700 S 7.88 4.71 0.00 4.08 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 * Residues marked with a * may have inaccurate shift predictions.