NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 S 4.2902 8.4345 117.0999 58.1128 64.0318 172.3811 *5 W 3.0437 8.9567 124.9679 56.7634 27.9679 173.0710 6 H 4.0496 8.6210 114.5019 58.2580 25.8834 175.6568 7 R 4.3117 7.4778 117.0671 54.6867 30.7884 176.5072 8 P 4.6204 0.0000 0.0000 63.0521 32.1951 175.1976 9 D 5.0112 8.2289 117.8842 52.3045 43.8001 176.0313 10 K 4.3961 8.4877 120.8918 55.7730 32.6944 177.2595 11 C 5.0205 8.5243 120.6004 55.1719 43.6847 174.6869 12 C 4.6056 8.5991 119.7983 56.0979 39.4718 173.6275 13 L 4.1730 8.1991 124.1422 54.1607 41.6430 176.5262 14 G 3.7680 6.7261 105.9038 45.3228 0.0000 172.3099 15 Y 5.1597 8.0276 116.1320 55.6186 41.4908 175.5756 16 Q 4.2387 8.9351 124.3587 56.1416 29.4684 176.3538 17 K 4.2965 8.9333 125.8600 59.4674 32.5141 177.7486 18 R 3.9214 7.7881 114.3222 54.7552 30.0761 174.4011 19 P 2.0000 0.0000 0.0000 61.8123 31.6606 175.4159 20 L 4.2652 6.5329 121.7885 52.5376 43.0812 174.5653 21 P 4.3443 0.0000 0.0000 62.0006 32.3718 176.5039 22 Q 3.8446 8.9784 124.6270 59.3165 28.8527 178.8824 23 V 3.6953 7.7295 114.8044 64.6566 31.7709 175.8851 24 L 4.3153 8.2991 121.0590 56.2439 42.5859 175.8590 25 L 5.0722 7.7393 118.2898 53.4986 43.2651 175.9455 26 S 4.7900 9.0380 116.9435 60.1524 64.9935 173.6562 27 S 5.0341 7.8155 112.7344 57.8777 65.9321 173.6054 28 W 5.7164 8.4561 115.4711 56.1275 31.8683 173.1261 29 Y 4.8782 8.5026 117.7885 54.8554 40.9224 172.7475 30 P 4.9912 0.0000 0.0000 62.9891 32.7321 175.7446 31 T 4.5192 8.0512 111.6746 60.3245 70.7806 174.4043 32 S 4.2305 8.5643 116.0722 58.5925 62.7723 174.9595 33 Q 4.2239 8.5732 124.8840 58.0098 28.6884 177.2307 34 L 4.2503 7.7761 117.0929 56.1736 42.1119 176.8806 35 C 4.4780 7.6998 116.4588 56.7771 40.7461 173.8974 36 S 4.1517 8.6489 117.7403 61.2705 62.2717 174.4630 37 K 4.3065 7.7719 118.8285 54.6912 32.0381 174.6680 38 P 4.4831 0.0000 0.0000 62.8144 32.5156 175.5997 39 G 4.5399 8.6283 110.3407 44.7385 0.0000 170.9496 40 V 4.8379 8.4694 111.8935 59.3525 36.0622 175.1001 41 I 4.6248 8.2891 124.7682 59.5859 39.3016 174.7768 42 F 5.0305 9.3159 126.9519 56.5995 40.9486 174.7581 43 L 5.2911 9.3933 123.9966 53.5253 43.4691 176.5236 44 T 4.6610 9.0711 115.1547 60.8783 70.2789 176.0501 45 K 4.0969 9.4013 123.4097 59.6277 32.0183 179.0162 46 R 3.9298 8.1616 118.9967 57.4430 30.2125 176.5492 47 G 4.1271 7.8838 104.8977 45.6606 0.0000 174.6303 48 R 4.1700 8.0153 118.8591 56.7031 31.5430 175.8911 49 Q 5.1403 8.6883 120.2769 54.4375 30.8772 175.0966 50 V 4.4963 9.0670 125.2033 61.0678 34.3244 174.0101 51 C 5.0699 8.9247 125.2784 56.8895 42.0362 172.4610 52 A 5.0356 9.1420 124.4486 50.0698 23.1519 174.7424 53 D 3.9061 7.9445 120.3401 52.7028 41.5193 177.1815 54 K 3.9201 7.7492 123.1469 58.2681 32.7025 178.2185 55 S 4.1921 8.0670 114.8126 60.3926 63.8124 175.7195 56 K 4.0088 7.4539 121.6160 55.8903 33.3844 177.5399 57 D 4.3331 8.6956 123.9722 57.2821 40.8875 179.1590 58 W 4.2648 8.1495 116.6999 59.7077 28.0236 178.6949 59 V 3.3336 6.7639 112.7006 63.8435 31.1072 178.5210 60 K 3.7794 7.7593 118.0661 58.7188 31.6860 179.4900 61 K 3.9136 7.7709 120.1015 59.5687 32.1483 178.9623 62 L 4.0074 7.9246 119.2457 58.0381 41.2303 179.4330 63 M 3.2259 7.9051 118.3301 57.9886 31.7364 178.6689 64 Q 4.1941 7.6472 117.5796 59.1282 29.1372 178.4967 65 Q 4.1701 8.2715 117.4400 57.6887 29.0314 176.2415 66 L 4.7842 7.7079 120.3942 52.5860 43.8838 174.1630 67 P 4.7713 0.0000 0.0000 62.2261 33.2595 175.3056 68 V 3.3815 8.0327 121.3836 62.7464 32.1887 174.9192 69 T 4.6467 8.4089 121.4825 60.1966 69.7032 173.3921 70 A 4.3658 8.3904 131.4101 51.4386 20.4768 178.3796 71 R 3.9012 8.1405 117.5741 56.3960 29.5259 177.0764 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 4 S 8.43 4.29 0.00 3.65 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 *5 W 8.96 3.04 0.00 2.75 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 0.00 0.00 0.00 6 H 8.62 4.05 0.00 3.28 3.38 0.00 5.86 0.00 0.00 0.00 0.00 5.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 R 7.48 4.31 0.00 1.83 1.71 0.00 3.27 0.00 0.00 3.28 7.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.18 0.00 8 P 0.00 4.62 0.00 2.18 2.10 0.00 3.68 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 1.99 1.99 0.00 9 D 8.23 5.01 0.00 2.66 2.61 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 0.00 0.00 0.00 0.00 10 K 8.49 4.40 0.00 1.84 1.84 0.00 1.88 0.00 0.00 1.79 0.00 0.00 3.08 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.46 1.50 7.81 11 C 8.52 5.02 0.00 2.91 2.94 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 12 C 8.60 4.61 0.00 3.02 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 13 L 8.20 4.17 0.00 1.57 1.62 0.90 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 14 G 6.73 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 Y 8.03 5.16 0.00 2.98 2.71 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 16 Q 8.94 4.24 0.00 2.28 2.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.97 0.00 0.00 0.00 0.00 0.00 2.57 2.61 0.00 17 K 8.93 4.30 0.00 1.83 1.94 0.00 1.76 0.00 0.00 1.80 0.00 0.00 3.16 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.51 1.58 7.81 18 R 7.79 3.92 0.00 1.74 1.85 0.00 3.00 0.00 0.00 3.18 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.56 0.00 19 P 0.00 2.00 0.00 1.36 0.86 0.00 3.23 0.00 0.00 3.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.55 0.00 20 L 6.53 4.27 0.00 1.55 1.47 1.00 1.07 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 21 P 0.00 4.34 0.00 2.15 2.09 0.00 3.62 0.00 0.00 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.87 0.00 22 Q 8.98 3.84 0.00 2.20 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.89 6.96 0.00 0.00 0.00 0.00 0.00 2.46 2.41 0.00 23 V 7.73 3.70 2.07 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 0.82 0.00 0.00 0.93 0.00 0.00 24 L 8.30 4.32 0.00 1.75 1.77 0.92 0.56 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 25 L 7.74 5.07 0.00 1.86 1.70 0.96 0.61 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 26 S 9.04 4.79 0.00 3.86 4.03 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 27 S 7.82 5.03 0.00 4.06 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 28 W 8.46 5.72 0.00 3.07 3.01 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 0.00 0.00 0.00 29 Y 8.50 4.88 0.00 2.85 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 30 P 0.00 4.99 0.00 2.20 2.33 0.00 3.74 0.00 0.00 3.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.99 0.00 31 T 8.05 4.52 4.38 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 1.23 0.00 0.00 32 S 8.56 4.23 0.00 3.90 3.80 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 33 Q 8.57 4.22 0.00 2.10 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.84 0.00 0.00 0.00 0.00 0.00 2.38 2.34 0.00 34 L 7.78 4.25 0.00 1.67 1.73 0.93 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 35 C 7.70 4.48 0.00 3.07 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 36 S 8.65 4.15 0.00 3.82 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 37 K 7.77 4.31 0.00 1.94 1.80 0.00 1.67 0.00 0.00 1.70 0.00 0.00 2.60 0.00 0.00 2.38 0.00 0.00 0.00 0.00 1.42 1.39 7.81 38 P 0.00 4.48 0.00 2.10 2.22 0.00 3.74 0.00 0.00 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 1.99 0.00 39 G 8.63 4.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.47 4.84 1.73 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 0.53 0.00 0.00 0.36 0.00 0.00 41 I 8.29 4.62 0.56 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 1.08 0.53 0.67 0.00 0.00 42 F 9.32 5.03 0.00 3.12 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 43 L 9.39 5.29 0.00 1.82 1.72 1.12 0.99 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 44 T 9.07 4.66 4.41 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 1.30 0.00 0.00 45 K 9.40 4.10 0.00 1.62 1.95 0.00 1.87 0.00 0.00 1.65 0.00 0.00 2.91 0.00 0.00 3.34 0.00 0.00 0.00 0.00 1.52 1.48 7.81 46 R 8.16 3.93 0.00 1.79 1.99 0.00 3.23 0.00 0.00 3.26 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.65 0.00 47 G 7.88 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 0.00 0.00 0.00 48 R 8.02 4.17 0.00 1.92 1.93 0.00 3.16 0.00 0.00 3.20 7.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.71 0.00 49 Q 8.69 5.14 0.00 1.98 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.69 0.00 0.00 0.00 0.00 0.00 2.45 2.44 0.00 50 V 9.07 4.50 2.30 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 1.14 0.00 0.00 1.03 0.00 0.00 51 C 8.92 5.07 0.00 3.00 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 52 A 9.14 5.04 1.17 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 0.00 0.00 53 D 7.94 3.91 0.00 1.58 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 0.00 0.00 0.00 54 K 7.75 3.92 0.00 1.71 1.67 0.00 1.65 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.43 1.26 7.81 55 S 8.07 4.19 0.00 3.89 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 56 K 7.45 4.01 0.00 1.53 1.31 0.00 1.44 0.00 0.00 1.51 0.00 0.00 2.99 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.34 1.51 7.81 57 D 8.70 4.33 0.00 2.76 2.73 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 58 W 8.15 4.26 0.00 3.45 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 59 V 6.76 3.33 1.74 0.00 0.00 0.00 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 0.68 0.00 0.00 60 K 7.76 3.78 0.00 1.72 1.75 0.00 1.56 0.00 0.00 1.57 0.00 0.00 2.97 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.28 1.50 7.81 61 K 7.77 3.91 0.00 2.11 1.87 0.00 1.68 0.00 0.00 1.67 0.00 0.00 2.97 0.00 0.00 3.17 0.00 0.00 0.00 0.00 1.45 1.49 7.81 62 L 7.92 4.01 0.00 1.88 1.66 0.48 0.68 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 63 M 7.91 3.23 0.00 1.28 1.90 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.81 0.00 64 Q 7.65 4.19 0.00 2.32 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 7.01 0.00 0.00 0.00 0.00 0.00 2.41 2.57 0.00 65 Q 8.27 4.17 0.00 2.25 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.74 0.00 0.00 0.00 0.00 0.00 2.65 2.44 0.00 66 L 7.71 4.78 0.00 2.20 2.01 1.24 1.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 0.00 0.00 0.00 0.00 0.00 0.00 67 P 0.00 4.77 0.00 2.11 2.21 0.00 3.95 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 2.11 2.01 0.00 68 V 8.03 3.38 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 0.28 0.00 0.00 -0.46 0.00 0.00 69 T 8.41 4.65 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 1.34 0.00 0.00 70 A 8.39 4.37 1.15 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 0.00 0.00 71 R 8.14 3.90 0.00 1.85 1.71 0.00 3.30 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.19 0.00 * Residues marked with a * may have inaccurate shift predictions.