NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 V 4.0115 8.0501 120.3935 61.8201 32.6237 176.0036 2 A 4.3333 7.4466 121.8548 50.3173 22.2530 174.2263 3 P 4.5554 0.0000 0.0000 62.1105 33.5191 175.3452 4 T 4.3085 8.1246 112.2088 60.6128 71.2044 175.4808 5 L 3.9035 8.4331 122.2137 58.7906 41.9245 178.9292 6 T 3.9213 7.9787 108.7230 64.9571 68.6363 175.9616 7 A 4.1817 7.8421 122.6006 54.7477 18.4524 179.8891 8 R 3.9343 7.9745 116.9402 59.3196 30.1766 179.1019 9 L 3.7335 8.2039 119.1857 57.5758 41.4224 178.8605 10 Y 4.1910 8.3655 119.8878 60.9925 38.6258 178.2465 11 S 3.8537 7.6552 114.2338 61.3368 63.0028 176.4152 12 L 4.1585 7.4402 119.6848 56.7761 42.2289 177.7328 13 L 4.4371 7.6536 117.7244 55.7929 43.0899 178.6117 14 F 5.2688 7.5455 115.5135 59.5761 39.7161 177.1838 15 R 3.8058 7.8722 120.8724 59.2169 30.1946 177.6174 16 R 4.1795 7.6179 117.1107 56.3142 32.1131 177.8699 17 T 4.0671 8.4370 119.1708 66.4616 68.6608 177.5906 18 S 4.1710 8.0139 116.0969 61.6224 63.1779 176.3482 19 T 3.9072 7.8740 116.3148 64.7432 67.3055 175.8988 20 F 4.6480 8.7682 123.8133 60.7502 39.4315 177.0228 21 A 4.1039 8.4726 120.5538 55.0967 18.3682 179.3261 22 L 4.0185 8.0162 118.4680 57.9939 42.1100 179.2548 23 T 3.9423 7.9466 116.2537 66.5038 68.3910 176.9047 24 I 3.6178 7.4666 121.3829 64.4245 37.0727 178.1542 25 V 3.5371 7.7045 119.1341 66.1126 31.3538 178.1949 26 V 3.4505 7.9624 117.6408 65.6303 31.3014 178.5703 27 G 3.6338 8.1056 105.4783 47.7607 0.0000 175.5258 28 A 4.0763 8.3911 123.7961 54.6991 18.2617 179.7964 29 L 3.9487 7.8903 117.4231 58.1635 41.7184 179.8200 30 F 4.6912 8.1351 117.7235 60.5038 38.8101 177.6295 31 F 4.1840 8.7502 120.6739 61.1801 39.1896 176.6070 32 E 3.8522 8.7181 119.3755 59.3641 29.4616 178.6063 33 R 3.8594 7.8341 117.9739 59.6785 30.2085 178.3859 34 A 3.9839 7.8231 120.0441 54.8248 18.3238 179.4925 35 F 3.8481 8.4183 119.5548 61.5123 39.4086 177.1431 36 D 4.1969 8.3390 118.9063 57.4907 40.5598 178.9809 37 Q 4.0346 8.1879 118.6244 58.7144 28.7343 178.9691 38 G 3.4435 8.0003 106.5690 47.6410 0.0000 175.6187 39 A 3.8116 7.9608 123.9358 54.8335 18.3287 179.4326 40 D 4.3005 8.1291 117.2069 57.4155 40.8371 178.8058 41 A 4.0074 8.1239 121.2737 55.3039 18.3492 179.6965 42 I 3.6509 7.8177 118.1718 64.6248 37.1856 177.9846 43 Y 4.0534 8.0875 120.2329 60.9880 38.4827 178.1777 44 E 4.0019 8.6993 118.1918 59.2955 29.7713 178.6724 45 H 4.3258 8.4578 118.7419 59.3475 29.7986 177.3317 46 I 3.6835 7.9639 120.6913 63.3726 37.0406 176.5235 47 N 4.7989 7.6396 116.5808 52.2132 39.0140 173.8794 48 E 3.8471 7.5476 118.9148 58.1752 29.7719 177.7093 49 G 4.0183 8.6888 113.3200 45.7344 0.0000 174.0132 50 K 4.2942 8.0730 118.1112 57.7342 33.2015 177.4603 51 L 4.3798 7.5996 117.9936 53.6642 42.6600 177.4489 52 W 4.4373 9.0353 130.5814 60.7902 30.3485 178.4234 53 K 3.8198 8.1466 116.9450 60.1552 31.9257 178.1481 54 H 4.5611 7.9741 116.7484 57.1854 29.1109 176.4039 55 I 4.1972 7.3076 112.1913 60.2022 38.4232 176.8740 56 K 2.6688 7.5945 123.0138 59.8548 31.2744 177.8818 57 H 4.0971 7.9490 114.5706 58.5861 28.0738 177.3684 58 K 3.3619 6.9904 119.7136 58.1235 31.7112 177.0229 59 Y 4.6997 7.1714 114.1300 57.6459 40.0713 175.5930 60 E 4.2058 7.4822 121.2745 56.3431 30.6267 177.2756 *61 N 4.7205 8.3693 113.2329 52.2183 39.3466 171.5139 62 K 4.2785 8.3864 120.4946 56.7077 32.3328 176.3653 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 V 8.05 4.01 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 0.97 0.00 0.00 0.93 0.00 0.00 2 A 7.45 4.33 1.24 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 0.00 0.00 3 P 0.00 4.56 0.00 2.07 2.01 0.00 3.68 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 2.02 2.08 0.00 4 T 8.12 4.31 4.26 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 0.00 0.00 0.00 1.22 0.00 0.00 5 L 8.43 3.90 0.00 1.79 1.74 0.93 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 6 T 7.98 3.92 4.35 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 1.28 0.00 0.00 7 A 7.84 4.18 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 R 7.97 3.93 0.00 2.04 1.96 0.00 3.30 0.00 0.00 3.17 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.81 0.00 9 L 8.20 3.73 0.00 1.73 0.98 0.99 0.70 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 10 Y 8.37 4.19 0.00 3.26 3.22 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 11 S 7.66 3.85 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 12 L 7.44 4.16 0.00 1.52 1.63 0.87 0.70 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 13 L 7.65 4.44 0.00 1.15 1.54 0.76 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 14 F 7.55 5.27 0.00 3.27 3.35 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 15 R 7.87 3.81 0.00 1.06 1.69 0.00 3.08 0.00 0.00 3.11 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.52 0.00 16 R 7.62 4.18 0.00 1.91 1.83 0.00 3.17 0.00 0.00 3.33 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.68 0.00 17 T 8.44 4.07 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 18 S 8.01 4.17 0.00 4.06 4.14 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 19 T 7.87 3.91 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 1.39 0.00 0.00 20 F 8.77 4.65 0.00 3.44 3.23 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 21 A 8.47 4.10 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.02 4.02 0.00 1.79 1.79 0.88 0.76 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 23 T 7.95 3.94 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 1.22 0.00 0.00 24 I 7.47 3.62 1.91 0.00 0.00 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.16 0.35 0.84 0.00 0.00 25 V 7.70 3.54 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 0.93 0.00 0.00 0.94 0.00 0.00 26 V 7.96 3.45 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 0.40 0.00 0.00 0.81 0.00 0.00 27 G 8.11 3.63 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 A 8.39 4.08 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 29 L 7.89 3.95 0.00 1.60 1.66 0.81 1.07 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 30 F 8.14 4.69 0.00 3.22 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 31 F 8.75 4.18 0.00 3.15 3.33 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 32 E 8.72 3.85 0.00 2.29 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 2.43 2.42 0.00 33 R 7.83 3.86 0.00 1.97 1.97 0.00 3.17 0.00 0.00 3.20 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.70 0.00 34 A 7.82 3.98 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 F 8.42 3.85 0.00 1.88 2.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 D 8.34 4.20 0.00 2.82 2.67 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 37 Q 8.19 4.03 0.00 2.06 2.11 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 2.35 2.62 0.00 38 G 8.00 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 0.00 0.00 0.00 39 A 7.96 3.81 0.80 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 0.00 0.00 0.00 0.00 0.00 40 D 8.13 4.30 0.00 2.85 2.91 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 41 A 8.12 4.01 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.82 3.65 2.05 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.78 0.95 0.00 0.00 43 Y 8.09 4.05 0.00 3.13 3.16 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 0.00 0.00 0.00 44 E 8.70 4.00 0.00 2.05 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 0.00 2.42 2.57 0.00 45 H 8.46 4.33 0.00 3.28 3.50 0.00 5.79 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 46 I 7.96 3.68 1.86 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 1.50 0.74 0.81 0.00 0.00 47 N 7.64 4.80 0.00 2.47 2.60 0.00 0.00 6.52 7.72 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 48 E 7.55 3.85 0.00 1.99 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 2.24 0.00 49 G 8.69 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 0.00 0.00 0.00 50 K 8.07 4.29 0.00 1.87 1.88 0.00 1.70 0.00 0.00 1.69 0.00 0.00 2.77 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.42 1.38 7.81 51 L 7.60 4.38 0.00 1.49 1.60 0.91 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 52 W 9.04 4.44 0.00 3.38 3.13 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 53 K 8.15 3.82 0.00 1.95 1.98 0.00 1.64 0.00 0.00 1.80 0.00 0.00 3.07 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.29 1.46 7.81 54 H 7.97 4.56 0.00 3.32 3.35 0.00 5.63 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 I 7.31 4.20 1.87 0.00 0.00 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.61 0.94 0.00 0.00 56 K 7.59 2.67 0.00 0.99 1.46 0.00 1.85 0.00 0.00 1.63 0.00 0.00 2.86 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.45 1.13 7.81 57 H 7.95 4.10 0.00 3.29 3.44 0.00 5.52 0.00 0.00 0.00 0.00 6.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 K 6.99 3.36 0.00 0.79 1.03 0.00 1.31 0.00 0.00 1.40 0.00 0.00 2.91 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.09 0.84 7.81 59 Y 7.17 4.70 0.00 3.05 3.04 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 0.00 0.00 0.00 60 E 7.48 4.21 0.00 1.81 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 2.44 0.00 *61 N 8.37 4.72 0.00 2.49 2.63 0.00 0.00 6.59 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 62 K 8.39 4.28 0.00 1.80 1.79 0.00 1.96 0.00 0.00 1.84 0.00 0.00 3.05 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.45 1.47 7.81 * Residues marked with a * may have inaccurate shift predictions.