NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.4359 8.1933 115.2906 57.9981 63.9594 175.4615 3 K 3.9935 8.0362 120.5594 57.2637 31.9441 175.0462 4 E 3.9948 8.9829 120.5619 58.5573 30.0506 178.0981 5 V 3.9550 7.6532 111.5714 63.0854 32.1460 177.8328 6 L 4.0127 7.7773 119.8288 57.8581 41.8447 179.0261 7 E 3.9227 8.5670 119.1217 59.3740 29.3468 179.1651 8 K 4.2945 7.7440 118.3877 59.2634 32.5620 178.1523 9 E 4.2278 8.4194 118.0497 58.9553 29.6281 178.8227 10 L 3.9384 7.5056 119.1812 57.7371 42.0079 179.2298 11 F 4.2713 8.7967 117.8943 60.2738 38.7111 176.8236 12 E 4.1156 7.8906 116.1590 56.9157 29.2185 178.6408 *14 L 4.1856 7.8154 120.8780 54.9686 43.8872 178.8489 15 D 4.3163 8.0676 117.3939 57.2355 40.9809 177.9259 16 E 3.9323 8.2245 119.8991 59.4154 29.7169 178.4865 17 D 4.4304 8.0059 118.5082 57.3139 40.8090 178.8325 18 V 3.5965 8.0750 119.0302 65.8931 31.5606 178.3364 19 R 3.8973 7.9776 117.8809 59.1752 29.8196 178.6104 20 E 3.9505 8.4079 118.6966 59.5278 29.4691 179.1937 21 L 3.9058 7.8797 119.9959 58.0143 42.1243 178.6216 22 L 3.8081 8.1058 120.3369 58.3837 42.0082 178.8951 23 S 4.1383 7.9925 114.8750 61.7349 62.7495 176.8281 24 L 3.9835 8.1331 121.4950 58.0297 41.4369 179.4735 25 I 3.6758 8.0369 119.9709 64.9567 36.8920 178.2528 26 H 4.3476 8.1637 116.7721 58.9103 28.5361 177.8093 27 E 4.0181 8.6675 120.8627 59.4123 29.3327 179.3637 28 I 3.6910 8.4761 120.2916 64.1298 37.1623 178.0268 29 K 3.8023 8.0589 120.4691 59.8128 31.9404 178.6079 30 I 3.6749 7.4725 119.6623 64.7189 37.0102 177.9287 31 D 4.4397 8.2317 119.5896 57.6448 40.6186 179.6536 32 R 3.9050 7.8865 118.1597 59.4214 30.0469 178.8290 33 I 3.7098 7.4974 118.0555 64.6368 37.2189 177.8381 34 T 4.3246 7.9088 113.9139 62.9115 68.6738 175.3603 35 G 3.8760 7.7727 108.6098 46.2998 0.0000 174.6478 36 N 4.3085 7.9481 119.6063 52.7493 39.5415 172.9406 *38 D 4.2967 8.3977 116.9217 54.7332 41.6784 175.5992 39 K 4.5294 8.3637 125.0799 56.2677 32.7503 178.3810 40 Q 4.1032 8.0765 120.2880 59.0725 28.2003 178.6508 41 K 4.0688 8.0075 120.3198 58.8969 32.1738 178.8312 42 L 4.0743 7.9930 120.9769 58.1530 42.0309 179.2986 43 G 3.7143 8.0640 105.2425 47.3995 0.0000 175.4748 44 K 4.1024 8.3910 121.8374 59.4401 32.2897 178.6554 45 A 4.0378 8.3582 121.2135 55.3762 17.9409 179.0509 46 Y 4.1981 8.1309 118.0812 60.8498 38.9658 177.8035 47 F 4.2816 8.6079 121.7256 61.3370 39.3878 177.1518 48 Q 3.5962 8.3411 118.0134 58.9944 28.5126 179.1001 49 V 3.5388 7.5696 113.1547 64.5371 31.3754 178.6328 50 Q 3.9521 7.4366 116.3195 58.2220 28.5031 178.3697 51 K 3.7897 7.5206 120.8254 59.0455 32.0924 178.8929 52 I 3.7305 7.8314 120.5735 64.3335 37.0909 177.7915 53 E 3.8563 8.4616 120.2734 59.4275 29.4167 178.8173 54 A 4.0461 7.7400 120.6295 54.7730 18.4451 179.4765 55 E 3.8521 8.1002 117.2321 59.6004 29.5618 179.3241 56 L 3.8681 8.1613 120.6309 58.1258 42.1011 178.3546 57 Y 3.8773 7.9970 119.3767 60.7227 38.7814 177.9770 58 Q 3.9938 8.2042 118.9241 59.0667 28.8265 178.7236 59 L 3.8360 8.1771 121.5341 58.0403 42.1249 179.2119 60 I 3.6321 7.6974 119.8867 64.3494 36.8623 178.6235 61 K 3.9691 7.6802 117.8528 58.9955 31.8318 179.0395 62 V 3.8788 7.6080 117.6756 65.4009 31.7449 177.9558 63 S 4.3379 8.0937 114.2294 60.0542 62.7519 174.4289 64 H 4.7843 7.3576 117.1858 53.7260 32.0581 172.9907 65 H 4.2690 9.2055 118.9382 56.2094 27.9346 174.8199 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 8.19 4.44 0.00 3.87 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 K 8.04 3.99 0.00 1.89 1.84 0.00 1.74 0.00 0.00 1.78 0.00 0.00 2.95 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.52 1.50 7.81 4 E 8.98 3.99 0.00 2.04 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 2.39 2.41 0.00 5 V 7.65 3.96 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 0.84 0.00 0.00 0.98 0.00 0.00 6 L 7.78 4.01 0.00 1.91 1.82 0.92 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 7 E 8.57 3.92 0.00 2.27 2.15 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 2.34 2.33 0.00 8 K 7.74 4.29 0.00 1.96 1.89 0.00 1.81 0.00 0.00 1.87 0.00 0.00 3.23 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.50 1.47 7.81 9 E 8.42 4.23 0.00 2.27 2.26 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 2.55 2.35 0.00 10 L 7.51 3.94 0.00 1.70 1.55 0.87 0.99 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 11 F 8.80 4.27 0.00 3.28 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 12 E 7.89 4.12 0.00 2.34 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 2.36 2.39 0.00 *14 L 7.82 4.19 0.00 1.92 1.74 0.69 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 15 D 8.07 4.32 0.00 2.96 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 16 E 8.22 3.93 0.00 2.11 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 2.31 2.35 0.00 17 D 8.01 4.43 0.00 2.68 2.63 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 18 V 8.07 3.60 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 1.11 0.00 0.00 0.94 0.00 0.00 19 R 7.98 3.90 0.00 2.20 1.97 0.00 3.21 0.00 0.00 3.18 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.68 0.00 20 E 8.41 3.95 0.00 2.22 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 0.00 2.35 2.49 0.00 21 L 7.88 3.91 0.00 1.94 1.78 0.91 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 22 L 8.11 3.81 0.00 1.94 1.62 0.93 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 23 S 7.99 4.14 0.00 4.07 3.93 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 24 L 8.13 3.98 0.00 1.90 1.74 0.96 1.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 25 I 8.04 3.68 1.93 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.00 0.93 0.00 0.00 26 H 8.16 4.35 0.00 3.44 3.32 0.00 5.64 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 27 E 8.67 4.02 0.00 2.11 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 2.36 2.65 0.00 28 I 8.48 3.69 1.93 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 1.48 0.85 0.93 0.00 0.00 29 K 8.06 3.80 0.00 2.01 2.01 0.00 1.54 0.00 0.00 1.66 0.00 0.00 3.05 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.46 1.56 7.81 30 I 7.47 3.67 2.01 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 1.72 0.68 0.92 0.00 0.00 31 D 8.23 4.44 0.00 2.87 2.75 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 0.00 0.00 0.00 32 R 7.89 3.90 0.00 2.03 1.97 0.00 3.31 0.00 0.00 3.17 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 1.81 0.00 33 I 7.50 3.71 2.01 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 1.52 0.56 0.91 0.00 0.00 34 T 7.91 4.32 4.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 35 G 7.77 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 0.00 0.00 0.00 36 N 7.95 4.31 0.00 2.69 2.79 0.00 0.00 6.94 9.28 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 *38 D 8.40 4.30 0.00 2.70 2.64 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.36 4.53 0.00 1.81 1.78 0.00 1.74 0.00 0.00 2.00 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.44 1.34 7.81 40 Q 8.08 4.10 0.00 2.26 2.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.36 6.82 0.00 0.00 0.00 0.00 0.00 2.35 2.41 0.00 41 K 8.01 4.07 0.00 1.84 1.92 0.00 1.68 0.00 0.00 1.76 0.00 0.00 2.91 0.00 0.00 3.41 0.00 0.00 0.00 0.00 1.55 1.51 7.81 42 L 7.99 4.07 0.00 1.81 1.86 0.94 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 43 G 8.06 3.71 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 0.00 0.00 0.00 0.00 0.00 0.00 44 K 8.39 4.10 0.00 1.96 2.10 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.08 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.64 7.81 45 A 8.36 4.04 1.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.13 4.20 0.00 3.07 3.20 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 0.00 47 F 8.61 4.28 0.00 3.16 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 48 Q 8.34 3.60 0.00 2.20 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.56 0.00 0.00 0.00 0.00 0.00 2.61 2.55 0.00 49 V 7.57 3.54 1.99 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 0.75 0.00 0.00 0.96 0.00 0.00 50 Q 7.44 3.95 0.00 2.04 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.83 0.00 0.00 0.00 0.00 0.00 2.06 1.96 0.00 51 K 7.52 3.79 0.00 1.29 1.28 0.00 1.38 0.00 0.00 1.39 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.14 1.38 7.81 52 I 7.83 3.73 1.93 0.00 0.00 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 1.33 0.58 0.86 0.00 0.00 53 E 8.46 3.86 0.00 2.10 2.05 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 2.25 2.30 0.00 54 A 7.74 4.05 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 55 E 8.10 3.85 0.00 2.19 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 2.31 0.00 56 L 8.16 3.87 0.00 1.73 1.72 0.86 0.92 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 57 Y 8.00 3.88 0.00 3.31 3.07 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 58 Q 8.20 3.99 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.56 0.00 0.00 0.00 0.00 0.00 2.72 2.48 0.00 59 L 8.18 3.84 0.00 1.46 1.64 0.39 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 60 I 7.70 3.63 1.75 0.00 0.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.66 0.69 0.00 0.00 61 K 7.68 3.97 0.00 1.84 1.81 0.00 1.59 0.00 0.00 1.64 0.00 0.00 3.02 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.35 1.08 7.81 62 V 7.61 3.88 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 0.82 0.00 0.00 0.93 0.00 0.00 63 S 8.09 4.34 0.00 4.09 3.86 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 64 H 7.36 4.78 0.00 3.09 3.09 0.00 5.69 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 H 9.21 4.27 0.00 3.20 3.35 0.00 5.75 0.00 0.00 0.00 0.00 6.91 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.