NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.5373 8.1076 122.4622 52.0295 20.6390 175.4500 3 S 5.0370 8.2905 114.6717 56.6038 66.9493 170.9154 4 A 4.8659 9.6345 122.9077 51.2215 23.5503 176.1866 5 I 4.8300 8.2813 119.7805 59.4801 39.8299 175.3264 6 V 4.5036 8.7752 127.2700 61.0955 33.9566 174.0969 7 L 4.8074 8.6822 128.6226 53.5677 43.2329 175.4985 8 I 4.9787 9.1425 125.3874 59.5894 40.1225 174.3568 9 N 5.4956 9.2333 124.5432 51.9467 40.7814 174.3331 10 T 5.0628 8.9122 113.2564 59.5381 71.7819 173.8758 11 D 4.5669 8.9064 122.2961 54.3030 42.1686 176.4501 12 A 4.0283 8.5776 124.5022 54.2400 18.6004 178.2745 13 G 3.9500 8.6890 110.6125 45.7640 0.0000 174.7429 14 G 3.9763 8.1843 106.1115 44.7773 0.0000 175.4724 15 E 4.0565 7.9357 120.9524 59.4543 29.6694 178.7289 16 D 4.3344 8.0220 119.4187 56.9495 40.9866 178.1147 17 E 3.9435 8.1510 119.3617 59.3398 29.6884 178.9350 18 V 3.5783 7.9045 118.2478 65.8154 31.6072 177.4228 19 F 4.1637 8.4295 120.5937 61.6596 38.9418 176.9021 20 E 3.8332 8.3973 116.5974 59.5655 29.2972 179.3314 21 R 4.0470 7.9197 117.8249 59.2292 29.8933 179.1782 22 L 4.0980 7.8168 117.8376 57.5705 41.6876 178.8065 23 K 3.7838 7.5011 118.5165 58.9501 33.3017 177.6941 24 S 4.3348 6.9825 116.2928 57.2317 59.7163 173.5336 *26 S 4.4454 7.8693 117.7684 58.1097 65.1993 176.7227 27 E 3.9842 7.5709 119.1715 57.5966 30.3013 176.8137 28 V 4.3606 6.9735 119.2051 62.4690 31.1683 175.7427 29 T 4.4956 8.7056 119.4576 62.7184 70.0515 174.6673 30 E 4.8956 7.8917 118.7909 55.4451 32.8107 174.4705 31 V 4.9653 7.9112 119.4969 61.1948 34.5339 173.1608 32 H 5.0642 9.1100 120.1195 54.5394 33.3915 173.0298 33 V 4.2843 8.2231 123.1815 62.8902 32.2350 175.4263 34 V 4.5244 8.4810 119.2058 59.7742 35.7129 174.9190 35 Y 4.3744 8.5244 120.7223 58.2861 38.2833 175.0593 36 G 3.8859 8.7576 108.1149 44.4233 0.0000 175.0114 37 V 3.5906 8.3389 119.0359 63.6796 31.7770 175.7259 38 Y 5.0375 6.8801 114.2793 56.4881 40.4144 174.7300 39 D 4.8668 9.0062 121.0296 55.5404 43.5660 176.9531 40 I 5.1389 7.6145 117.8846 59.5764 41.8210 174.3992 41 V 4.8014 8.8756 126.5962 61.1639 33.9285 174.5290 42 V 4.9133 8.7555 126.6478 60.9906 35.3459 173.6617 43 K 4.9218 8.9071 128.1794 54.7666 34.3391 174.8517 44 V 4.8292 9.1229 127.4584 61.1105 34.1432 173.9488 45 E 5.1612 9.1018 126.3166 54.6082 31.2900 174.7479 46 A 4.6760 8.9674 125.8609 49.8243 22.5304 176.6996 47 D 4.7088 8.7885 118.8551 57.0349 42.5311 176.6790 48 S 4.4781 7.0849 113.0585 58.0672 65.7993 175.4722 *50 D 4.5654 9.0712 117.5842 54.2081 42.3362 177.4989 51 K 4.0380 8.0841 118.3459 58.9028 31.7844 179.0793 52 L 3.9898 8.1048 121.0595 58.1041 42.0304 178.6745 53 K 3.8348 8.1495 118.8689 59.9111 31.9645 177.9180 54 D 4.3467 8.3315 118.0597 57.1048 41.0379 177.9043 55 F 4.0719 8.4358 121.2628 61.2273 39.3659 177.0785 56 V 3.4252 8.1140 118.0508 66.4496 31.1241 178.1953 57 T 3.8147 7.7336 113.7897 66.4917 68.5312 176.1241 58 N 4.6307 8.2440 115.8719 54.5611 39.4517 175.8924 59 T 4.2365 7.3241 115.2176 64.8851 70.1892 176.3752 60 I 3.4531 7.3837 121.0575 64.6495 37.3248 178.5677 61 R 4.2004 7.8774 115.7862 57.0796 30.0797 177.2016 62 K 4.4079 7.4007 116.1553 55.7933 32.9044 176.6066 63 L 4.1084 7.5348 121.1563 53.6318 42.0847 174.9523 64 P 4.3765 0.0000 0.0000 64.2622 31.8150 176.8786 65 K 4.4447 8.8080 118.9973 56.8882 29.7948 175.8392 66 V 3.9496 7.5920 120.0926 62.9927 31.7267 175.1912 67 R 4.4530 8.7918 128.6201 58.2431 30.6278 176.3219 68 S 4.9377 7.7864 111.7935 57.1036 66.6995 172.5072 69 T 5.1152 8.3741 110.0073 60.0051 72.0907 173.1201 70 L 4.5442 9.0373 125.4266 54.1585 44.7696 175.7930 71 T 4.6522 8.1695 124.8940 62.1875 70.9782 173.7742 *73 I 3.9958 7.9619 121.3829 61.9346 38.1481 175.8740 74 I 4.1375 8.2257 127.7588 60.6275 38.3407 175.9029 75 V 3.8303 8.2880 126.4144 62.2697 32.5890 175.2181 76 E 4.1129 8.7805 128.2733 58.1028 29.6578 177.4038 77 G 3.9930 9.4959 112.0628 45.3339 0.0000 173.0821 78 K 4.6466 7.8462 117.4334 54.5818 32.6591 177.2867 79 S 4.4493 7.6703 112.1050 56.9179 65.3489 172.4519 80 L 4.6507 8.4750 128.9630 53.0494 44.5500 175.3054 81 V 4.3018 8.2599 125.0166 60.7713 33.2472 175.2076 82 K 4.1821 8.6655 125.7223 56.7840 31.9324 177.0134 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 A 8.11 4.54 1.26 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 0.00 0.00 0.00 3 S 8.29 5.04 0.00 3.91 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 4 A 9.63 4.87 1.23 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 0.00 0.00 5 I 8.28 4.83 1.85 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.97 0.93 0.00 0.00 6 V 8.78 4.50 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 1.04 0.00 0.00 0.97 0.00 0.00 7 L 8.68 4.81 0.00 1.16 0.82 0.20 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.00 0.00 0.00 0.00 0.00 0.00 8 I 9.14 4.98 1.91 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.70 0.94 0.00 0.00 9 N 9.23 5.50 0.00 2.68 2.74 0.00 0.00 6.30 7.46 0.00 0.00 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 8.91 5.06 4.36 0.00 0.00 0.00 0.00 0.00 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 11 D 8.91 4.57 0.00 2.60 2.65 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 12 A 8.58 4.03 1.25 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 0.00 0.00 0.00 13 G 8.69 3.95 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 0.00 0.00 0.00 14 G 8.18 3.98 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 0.00 0.00 0.00 0.00 0.00 0.00 15 E 7.94 4.06 0.00 2.16 2.22 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 2.31 2.27 0.00 16 D 8.02 4.33 0.00 2.72 2.78 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.15 3.94 0.00 2.05 2.14 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 2.39 2.39 0.00 18 V 7.90 3.58 2.13 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 1.03 0.00 0.00 1.03 0.00 0.00 19 F 8.43 4.16 0.00 3.16 3.31 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.40 3.83 0.00 2.14 2.02 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 2.82 2.60 0.00 21 R 7.92 4.05 0.00 2.00 1.96 0.00 3.28 0.00 0.00 3.16 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.81 0.00 22 L 7.82 4.10 0.00 1.65 1.70 0.97 0.83 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 23 K 7.50 3.78 0.00 1.33 1.62 0.00 1.69 0.00 0.00 1.14 0.00 0.00 3.10 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.26 1.10 7.81 24 S 6.98 4.33 0.00 3.94 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *26 S 7.87 4.45 0.00 3.96 4.11 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 0.00 0.00 0.00 27 E 7.57 3.98 0.00 1.16 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 1.83 1.87 0.00 28 V 6.97 4.36 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 0.77 0.00 0.00 1.11 0.00 0.00 29 T 8.71 4.50 4.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 30 E 7.89 4.90 0.00 2.00 2.03 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 2.28 2.30 0.00 31 V 7.91 4.97 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 0.39 0.00 0.00 0.98 0.00 0.00 32 H 9.11 5.06 0.00 3.11 3.17 0.00 5.61 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.22 4.28 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.58 0.00 0.00 0.63 0.00 0.00 34 V 8.48 4.52 2.13 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 0.77 0.00 0.00 1.05 0.00 0.00 35 Y 8.52 4.37 0.00 2.96 2.81 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 0.00 0.00 0.00 36 G 8.76 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 0.00 0.00 0.00 37 V 8.34 3.59 1.88 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 0.09 0.00 0.00 0.67 0.00 0.00 38 Y 6.88 5.04 0.00 3.02 2.89 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 39 D 9.01 4.87 0.00 2.76 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 40 I 7.61 5.14 1.93 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.94 1.02 0.00 0.00 41 V 8.88 4.80 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 0.96 0.00 0.00 0.97 0.00 0.00 42 V 8.76 4.91 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 1.05 0.00 0.00 0.97 0.00 0.00 43 K 8.91 4.92 0.00 1.87 1.63 0.00 1.63 0.00 0.00 1.57 0.00 0.00 3.00 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.33 1.49 7.81 44 V 9.12 4.83 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 0.87 0.00 0.00 1.09 0.00 0.00 45 E 9.10 5.16 0.00 1.82 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 0.00 2.17 2.18 0.00 46 A 8.97 4.68 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 D 8.79 4.71 0.00 2.66 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 48 S 7.08 4.48 0.00 3.92 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 *50 D 9.07 4.57 0.00 2.84 2.80 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 51 K 8.08 4.04 0.00 1.81 1.86 0.00 1.67 0.00 0.00 1.56 0.00 0.00 2.95 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.47 1.45 7.81 52 L 8.10 3.99 0.00 1.77 1.69 0.98 0.39 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 53 K 8.15 3.83 0.00 1.92 1.98 0.00 1.67 0.00 0.00 1.75 0.00 0.00 3.00 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.52 1.59 7.81 54 D 8.33 4.35 0.00 2.96 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 55 F 8.44 4.07 0.00 3.27 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 56 V 8.11 3.43 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 1.03 0.00 0.00 1.07 0.00 0.00 57 T 7.73 3.81 4.34 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 1.19 0.00 0.00 58 N 8.24 4.63 0.00 2.93 2.84 0.00 0.00 6.99 7.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 T 7.32 4.24 3.61 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 1.01 0.00 0.00 60 I 7.38 3.45 1.82 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.96 0.19 0.83 0.00 0.00 61 R 7.88 4.20 0.00 1.96 1.93 0.00 3.11 0.00 0.00 3.30 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.60 0.00 62 K 7.40 4.41 0.00 1.83 1.79 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.96 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.35 1.52 7.81 63 L 7.53 4.11 0.00 1.80 1.56 0.87 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 64 P 0.00 4.38 0.00 2.03 2.00 0.00 3.74 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.11 0.00 65 K 8.81 4.44 0.00 2.01 1.98 0.00 1.95 0.00 0.00 1.71 0.00 0.00 2.87 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.41 1.37 7.81 66 V 7.59 3.95 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 0.70 0.00 0.00 0.95 0.00 0.00 67 R 8.79 4.45 0.00 1.88 2.08 0.00 3.30 0.00 0.00 3.28 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.57 0.00 68 S 7.79 4.94 0.00 3.91 3.91 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 69 T 8.37 5.12 4.23 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 1.19 0.00 0.00 70 L 9.04 4.54 0.00 1.65 1.41 0.94 0.62 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 71 T 8.17 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 1.22 0.00 0.00 *73 I 7.96 4.00 1.87 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.75 0.91 0.00 0.00 74 I 8.23 4.14 1.98 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 1.11 0.48 0.91 0.00 0.00 75 V 8.29 3.83 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 76 E 8.78 4.11 0.00 1.99 1.89 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 2.31 2.31 0.00 77 G 9.50 3.99 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 0.00 0.00 0.00 78 K 7.85 4.65 0.00 1.82 1.73 0.00 1.71 0.00 0.00 1.63 0.00 0.00 2.75 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.36 1.48 7.81 79 S 7.67 4.45 0.00 3.76 3.69 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 80 L 8.48 4.65 0.00 1.56 1.48 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 81 V 8.26 4.30 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 0.91 0.00 0.00 0.93 0.00 0.00 82 K 8.67 4.18 0.00 1.79 1.71 0.00 1.83 0.00 0.00 1.75 0.00 0.00 2.98 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.44 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.