NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 7 R 4.2615 8.1133 120.8503 56.1400 32.3388 177.1537 8 L 3.5949 7.9440 117.8268 57.3728 41.2351 177.7871 9 A 3.9509 8.1219 120.6178 55.1395 18.8288 178.7966 10 E 3.8490 8.0551 117.0673 59.6233 29.8916 178.8721 11 L 4.0557 8.0697 119.0184 57.7378 41.2878 179.1089 12 D 4.4618 8.3268 118.1341 57.0100 41.1870 178.2560 13 G 3.7636 7.6448 105.4266 47.8699 0.0000 175.5296 14 V 3.9858 8.0170 121.1051 65.4234 31.4322 177.9998 15 L 4.1439 8.1359 119.0686 55.4978 42.0441 178.6695 *17 Q 4.3566 8.0695 117.5476 55.8630 30.7632 177.3107 18 Y 3.8119 7.9512 112.9370 61.1560 38.3348 177.6721 19 L 4.1821 8.6545 120.0940 57.7692 41.9529 178.7717 20 L 4.2516 7.5730 118.4118 56.6844 41.4465 178.6696 21 E 4.2067 7.2232 119.9490 56.5378 29.3630 178.3640 22 A 4.2515 9.3009 118.3995 52.3241 21.9236 177.2640 23 D 4.3483 8.0489 115.5861 56.6141 39.4542 173.3022 24 L 4.7638 8.3419 119.3141 55.1974 44.4488 179.3808 25 L 3.9644 8.1936 118.6567 57.9816 41.8458 179.3520 26 R 3.8897 8.2518 116.6586 59.4251 29.8602 177.3061 27 E 4.2024 8.0826 111.9946 56.8924 30.1736 176.5240 28 L 4.1831 7.3419 120.2312 53.0157 42.7891 174.9288 29 P 4.4891 0.0000 0.0000 61.3450 32.2003 174.9296 30 P 4.4463 0.0000 0.0000 65.5872 31.1070 176.6642 31 T 4.0274 6.9778 107.8999 59.1585 70.5780 172.6545 32 Y 4.8438 7.5432 121.3947 56.8203 40.9733 173.0371 33 R 4.6279 9.2063 118.7564 54.2455 33.0641 175.0068 34 L 4.7868 8.6929 127.0307 54.4888 43.2454 175.8169 35 V 4.1507 8.9910 127.6529 61.2831 33.0743 174.2811 36 L 4.7195 8.5250 131.2839 53.9804 42.9019 175.9220 37 L 4.5549 8.8834 128.2999 52.4910 43.6200 174.2237 38 P 4.8178 0.0000 0.0000 61.5278 30.5657 177.2776 39 L 4.0274 8.6949 125.6017 56.7585 41.9284 178.2135 40 D 4.8660 8.1118 116.2716 53.0321 40.3748 175.4600 41 E 4.6686 8.0484 120.8924 52.7461 30.0595 174.0832 42 P 4.1936 0.0000 0.0000 66.0698 31.0691 177.8014 43 E 3.8640 8.2176 118.8553 58.8362 29.4857 178.7767 44 V 3.7097 7.6486 117.1282 65.5345 31.8326 177.7156 45 A 3.9754 8.4583 120.8347 54.9990 18.1967 179.4564 46 A 3.9380 8.0730 119.3104 55.4790 18.4543 179.9500 47 Q 3.7988 7.5916 116.4547 58.8540 28.7785 178.6615 48 A 3.9950 7.8584 121.7613 55.1447 18.1574 179.5010 49 L 4.0238 7.8015 117.6580 58.0305 42.2469 178.6037 50 A 4.2310 7.8277 119.8769 55.1536 18.4394 179.0887 51 W 5.1112 8.2360 115.7476 59.9979 29.5928 179.3886 52 A 4.2961 7.7762 119.8698 53.5723 18.0769 176.6117 *54 E 4.1249 8.2069 121.9982 57.3182 30.9257 175.4850 55 A 4.2687 8.3378 122.6699 52.3158 19.2661 175.1931 56 P 4.8717 0.0000 0.0000 62.1180 33.1595 173.4101 57 N 4.7521 8.2524 115.7083 51.3814 39.6087 173.0266 58 P 4.8808 0.0000 0.0000 64.2982 31.6305 175.1671 59 E 4.3464 9.3531 119.4036 57.3327 36.0379 174.5918 60 G 4.0905 9.8076 120.6488 44.4870 0.0000 173.5661 61 W 4.6069 8.9083 126.2624 53.5798 31.9546 174.6781 62 P 4.3854 0.0000 0.0000 63.6936 31.2726 175.6415 63 S 5.0301 8.7207 117.5875 58.0783 64.8933 173.1325 64 V 4.7939 8.4680 122.6273 61.4177 34.5457 173.5698 65 Y 5.0434 8.8645 125.2972 56.4424 40.2989 174.6480 66 A 5.0821 9.2239 127.0582 50.2213 20.8303 175.2403 67 L 4.7321 9.1701 122.9854 55.5944 43.0074 176.7139 68 F 5.1859 9.4767 123.1798 55.9809 42.3755 174.8251 69 L 5.6340 8.8226 119.9909 54.1100 46.4682 176.2980 70 Q 3.3296 9.5826 121.3413 57.1302 26.9103 175.2926 71 G 4.1013 8.5654 102.6424 45.7521 0.0000 173.7591 72 R 4.5645 8.1350 116.0127 52.8491 32.5575 172.9525 73 P 3.2220 0.0000 0.0000 62.4141 31.8344 175.9805 74 I 4.2581 8.0170 121.2862 62.1937 39.7162 175.8076 75 R 4.5119 7.3926 118.7065 55.3097 33.3080 173.3029 76 L 5.3184 8.5923 124.1020 52.9512 44.6374 175.6190 77 L 4.6425 8.9033 123.7288 52.9515 43.9861 175.2858 78 L 4.5155 8.4895 127.0354 53.4281 42.6350 176.1372 79 L 4.0141 8.3347 126.8460 55.4943 41.8208 176.5931 80 G 3.9682 8.9530 110.2308 46.3774 0.0000 173.4373 81 K 4.7209 7.5379 118.0049 54.2573 36.4012 175.3425 82 E 4.8234 8.5084 119.0586 54.7066 32.7319 176.1362 83 V 4.3348 7.9894 119.9436 61.3357 34.2877 174.2653 84 E 4.3798 8.7362 128.1213 55.3072 30.5921 175.3420 85 V 4.4350 7.6643 123.4516 61.1004 34.6786 175.1293 86 A 4.1188 8.3483 126.7889 53.1483 18.8652 176.2516 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 7 R 8.11 4.26 0.00 1.82 1.93 0.00 3.16 0.00 0.00 3.63 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.62 0.00 8 L 7.94 3.59 0.00 1.76 1.68 0.86 0.50 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 9 A 8.12 3.95 1.31 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 0.00 0.00 10 E 8.06 3.85 0.00 2.05 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 0.00 2.41 2.42 0.00 11 L 8.07 4.06 0.00 1.59 1.04 0.70 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 12 D 8.33 4.46 0.00 2.88 2.83 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 G 7.64 3.76 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 V 8.02 3.99 2.50 0.00 0.00 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 1.12 0.00 0.00 15 L 8.14 4.14 0.00 2.24 1.98 1.02 1.01 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 *17 Q 8.07 4.36 0.00 2.40 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.39 6.68 0.00 0.00 0.00 0.00 0.00 2.44 2.68 0.00 18 Y 7.95 3.81 0.00 3.18 3.05 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 0.00 0.00 0.00 19 L 8.65 4.18 0.00 1.74 1.80 0.96 0.68 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 20 L 7.57 4.25 0.00 1.85 1.52 0.96 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 0.00 0.00 0.00 0.00 0.00 0.00 21 E 7.22 4.21 0.00 1.97 1.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.33 2.32 0.00 22 A 9.30 4.25 1.20 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 0.00 0.00 23 D 8.05 4.35 0.00 2.72 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 24 L 8.34 4.76 0.00 1.77 1.69 0.97 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 0.00 0.00 0.00 0.00 0.00 0.00 25 L 8.19 3.96 0.00 1.73 1.78 0.97 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 26 R 8.25 3.89 0.00 1.78 2.03 0.00 3.36 0.00 0.00 3.28 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.74 0.00 27 E 8.08 4.20 0.00 2.04 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 2.49 2.40 0.00 28 L 7.34 4.18 0.00 1.48 0.91 0.68 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 29 P 0.00 4.49 0.00 2.14 1.92 0.00 3.25 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.98 0.00 30 P 0.00 4.45 0.00 2.09 2.16 0.00 3.65 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 1.85 1.89 0.00 31 T 6.98 4.03 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 0.67 0.00 0.00 32 Y 7.54 4.84 0.00 3.17 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 33 R 9.21 4.63 0.00 1.78 1.86 0.00 3.18 0.00 0.00 3.06 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.60 0.00 34 L 8.69 4.79 0.00 1.85 1.65 1.08 1.03 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 35 V 8.99 4.15 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.12 0.00 0.00 0.52 0.00 0.00 36 L 8.52 4.72 0.00 1.62 1.46 -0.08 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.93 0.00 0.00 0.00 0.00 0.00 0.00 37 L 8.88 4.55 0.00 1.73 1.66 1.04 1.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 38 P 0.00 4.82 0.00 2.07 2.10 0.00 3.65 0.00 0.00 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 1.96 0.00 39 L 8.69 4.03 0.00 1.86 1.77 0.95 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 40 D 8.11 4.87 0.00 2.81 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 41 E 8.05 4.67 0.00 1.99 1.86 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 2.22 2.21 0.00 42 P 0.00 4.19 0.00 2.24 2.33 0.00 3.77 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.04 0.00 43 E 8.22 3.86 0.00 2.07 1.97 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 2.34 2.39 0.00 44 V 7.65 3.71 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 0.91 0.00 0.00 0.88 0.00 0.00 45 A 8.46 3.98 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 46 A 8.07 3.94 1.36 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 0.00 0.00 0.00 47 Q 7.59 3.80 0.00 2.03 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.73 0.00 0.00 0.00 0.00 0.00 2.36 2.33 0.00 48 A 7.86 3.99 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 49 L 7.80 4.02 0.00 1.72 1.94 1.01 1.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 50 A 7.83 4.23 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 51 W 8.24 5.11 0.00 3.50 3.12 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 52 A 7.78 4.30 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 *54 E 8.21 4.12 0.00 2.10 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 0.00 2.24 2.62 0.00 55 A 8.34 4.27 1.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.87 0.00 2.17 1.99 0.00 3.71 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.91 1.99 0.00 57 N 8.25 4.75 0.00 2.73 2.78 0.00 0.00 6.96 8.03 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 58 P 0.00 4.88 0.00 2.16 2.14 0.00 3.73 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 1.95 2.09 0.00 59 E 9.35 4.35 0.00 1.94 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 2.28 2.31 0.00 60 G 9.81 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 W 8.91 4.61 0.00 3.11 3.25 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 62 P 0.00 4.39 0.00 2.14 2.22 0.00 3.58 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.26 1.98 0.00 63 S 8.72 5.03 0.00 3.86 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 64 V 8.47 4.79 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 0.95 0.00 0.00 0.68 0.00 0.00 65 Y 8.86 5.04 0.00 3.09 2.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 A 9.22 5.08 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 L 9.17 4.73 0.00 1.61 1.67 0.93 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 68 F 9.48 5.19 0.00 2.90 2.96 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 69 L 8.82 5.63 0.00 1.49 1.49 0.91 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 70 Q 9.58 3.33 0.00 2.08 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.05 0.00 0.00 0.00 0.00 0.00 2.33 2.44 0.00 71 G 8.57 4.10 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 0.00 0.00 0.00 0.00 0.00 0.00 72 R 8.14 4.56 0.00 1.71 1.97 0.00 3.14 0.00 0.00 3.14 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 1.63 0.00 73 P 0.00 3.22 0.00 1.60 1.02 0.00 2.56 0.00 0.00 2.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 1.15 0.00 74 I 8.02 4.26 1.88 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 0.97 0.87 0.87 0.00 0.00 75 R 7.39 4.51 0.00 1.81 1.68 0.00 3.12 0.00 0.00 3.34 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.61 0.00 76 L 8.59 5.32 0.00 1.51 1.54 0.96 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 77 L 8.90 4.64 0.00 1.73 1.62 0.85 0.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 78 L 8.49 4.52 0.00 1.64 1.58 0.89 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 79 L 8.33 4.01 0.00 1.98 1.68 1.21 1.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 80 G 8.95 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 0.00 0.00 0.00 81 K 7.54 4.72 0.00 1.71 1.68 0.00 1.73 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.36 1.42 7.81 82 E 8.51 4.82 0.00 1.97 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 0.00 2.34 2.36 0.00 83 V 7.99 4.33 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 0.79 0.00 0.00 0.94 0.00 0.00 84 E 8.74 4.38 0.00 1.97 1.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.28 2.36 0.00 85 V 7.66 4.43 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 0.88 0.00 0.00 0.93 0.00 0.00 86 A 8.35 4.12 1.20 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 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.