NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 25 N 4.6695 8.2827 119.2062 53.6571 41.0464 175.8963 26 I 3.6383 7.6037 117.3911 62.6320 38.0832 175.4576 27 Q 4.2316 8.1551 117.8823 57.9723 29.5713 176.7839 28 G 3.7454 7.9811 106.9002 47.3346 0.0000 174.6021 29 I 4.0039 7.3528 120.7987 61.5941 37.9203 176.0718 30 T 4.7317 7.9518 118.3170 60.8255 73.5513 175.4449 31 K 3.9260 8.5072 123.6609 59.3722 32.0512 177.2167 32 P 4.2168 0.0000 0.0000 65.5612 31.2845 178.1355 33 A 4.0047 8.0831 118.8215 55.7057 18.1972 179.6745 34 I 3.7404 8.5039 118.3282 64.3181 37.1157 178.7131 35 R 3.9599 8.3508 119.8345 59.3937 29.9534 178.7166 36 R 3.9091 8.7141 118.2562 59.4391 30.0142 178.8555 37 L 3.9956 8.2868 118.7815 57.9336 41.6099 179.6619 38 A 3.9563 8.3525 120.9243 55.0801 18.3334 179.7773 39 R 3.8589 8.4300 116.9874 59.5980 29.9876 179.3508 40 R 4.2420 8.3444 117.4183 58.9466 30.1239 177.9987 41 G 3.8334 7.6016 103.5072 45.0121 0.0000 174.2980 42 G 3.8391 8.2522 109.3214 45.7285 0.0000 173.3588 43 V 3.9004 7.5696 119.4507 61.6795 32.0252 175.5903 44 K 4.1440 8.5571 129.1683 58.1393 32.7283 176.1464 45 R 4.5952 7.6318 117.0023 54.2645 32.1053 175.9653 46 I 4.3207 8.0207 121.9776 59.0371 39.4967 175.4320 47 S 4.1959 8.5872 120.6830 58.1493 62.6751 175.4308 48 G 4.0644 8.7804 115.4916 48.2998 0.0000 175.1023 49 L 4.2751 7.9487 120.1329 57.1657 41.6623 178.7117 50 I 3.8382 7.5641 112.0287 63.0459 37.1019 177.7701 51 Y 3.9975 7.6958 119.2011 61.0589 37.9800 177.1744 52 E 4.0697 8.2149 119.7316 58.7155 29.9369 178.0788 53 E 3.9395 8.0270 119.2652 59.6303 29.6686 178.9836 54 T 3.8969 8.0915 115.8432 66.6573 68.4440 176.9122 55 R 4.0787 7.9300 120.1146 58.9280 30.0054 179.2339 56 G 3.6302 7.8982 105.2592 48.0214 0.0000 176.1765 57 V 3.6524 7.6071 115.1390 63.8379 31.6170 178.3531 58 L 4.0646 8.2984 120.4900 58.0640 41.7518 179.1082 59 K 3.9672 8.1477 119.5028 59.5640 32.2372 178.9960 60 V 3.7958 7.7952 118.5862 65.8925 31.3852 177.7284 61 F 4.0722 8.7668 120.7563 61.4312 39.3476 177.1850 62 L 3.9255 8.2358 118.5880 57.6353 41.3561 179.2518 63 E 3.8780 8.5609 118.9684 59.5571 29.0464 178.8490 64 N 4.2162 8.0235 116.2675 56.6281 38.6898 177.7234 65 V 3.4707 7.4497 119.2141 66.0103 31.5274 178.2399 66 I 3.7849 8.2200 119.8911 63.9349 36.8846 178.2413 67 R 3.8521 8.3861 120.3094 59.7523 30.1238 178.4141 68 D 4.3821 7.9257 117.7171 57.0577 40.6343 178.8220 69 A 4.1688 8.0486 121.6239 55.3402 18.3702 180.0115 70 V 4.1886 8.1115 112.0913 63.7223 31.4154 178.9792 71 T 3.7791 7.5803 115.2608 66.7024 68.4939 175.9990 72 Y 4.2267 8.0032 118.3771 61.0321 37.7282 178.5269 73 T 3.9623 7.7842 116.9457 66.7415 68.5382 176.5661 74 E 4.1135 8.5898 118.6268 58.5348 29.5520 178.3907 75 H 4.3962 7.9834 118.5098 58.5964 29.9774 176.0862 76 A 4.4133 7.8477 119.4868 51.8789 18.2890 176.8093 77 K 3.8679 7.6170 115.1112 58.3835 29.8340 175.9457 78 R 4.6602 7.5740 117.1390 54.3819 31.9736 177.2706 79 K 4.1453 8.6885 121.8330 58.4111 32.6124 177.0708 80 T 4.3216 7.6434 115.7116 61.8279 69.5814 174.4259 81 V 4.0143 8.2063 126.5987 61.9771 31.3868 175.5262 82 T 4.1591 8.3601 122.0970 61.2181 68.2812 175.2918 83 A 3.9682 8.3967 126.2018 55.2519 18.3069 179.8385 84 M 3.7846 7.7060 117.1089 57.9597 31.8284 178.6374 85 D 4.2280 7.7620 119.7254 57.2178 40.9654 178.8283 86 V 3.5245 7.5279 118.2439 65.5369 31.4174 178.2396 87 V 3.4425 7.2183 117.7316 66.2259 31.4603 177.6369 88 Y 4.2088 7.2387 116.2212 60.8400 37.6281 178.4967 89 A 4.1877 8.0821 121.7582 55.3930 18.5667 179.7178 90 L 3.9573 8.1308 117.6723 57.8114 41.6576 179.7247 91 K 4.1086 8.5097 120.0010 59.5770 31.9008 179.1497 92 R 4.0572 8.0368 117.6486 58.8883 30.0805 178.0020 93 Q 4.2175 7.8064 119.1612 57.1200 29.1769 176.6459 *94 E 4.0201 8.1000 114.0889 56.8514 27.9524 180.7673 95 R 4.6066 8.0485 119.8024 54.9992 30.2785 174.1267 96 T 4.0065 8.1248 117.3956 63.0592 69.2322 173.7011 97 L 4.6920 8.5276 127.9843 53.3611 44.0938 174.8708 98 Y 4.8675 8.3375 123.7109 57.9525 39.3293 175.4862 99 G 3.8392 8.8246 109.9355 45.7135 0.0000 174.1344 100 F 4.7975 8.9252 116.1420 55.9567 41.8903 171.8560 101 G 4.0961 8.3844 114.3539 43.2802 0.0000 174.3254 102 G 3.6575 8.8337 115.7986 45.9717 0.0000 171.8625 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 25 N 8.28 4.67 0.00 2.82 2.89 0.00 0.00 6.71 6.94 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 26 I 7.60 3.64 1.89 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 1.44 1.32 0.93 0.00 0.00 27 Q 8.16 4.23 0.00 2.09 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.87 0.00 0.00 0.00 0.00 0.00 2.37 2.31 0.00 28 G 7.98 3.75 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 0.00 0.00 0.00 29 I 7.35 4.00 1.98 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 1.54 0.87 0.94 0.00 0.00 30 T 7.95 4.73 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 1.18 0.00 0.00 31 K 8.51 3.93 0.00 1.60 1.50 0.00 1.41 0.00 0.00 1.26 0.00 0.00 2.78 0.00 0.00 2.68 0.00 0.00 0.00 0.00 0.56 1.31 7.81 32 P 0.00 4.22 0.00 2.15 2.10 0.00 3.56 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.13 0.00 33 A 8.08 4.00 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 34 I 8.50 3.74 2.15 0.00 0.00 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.81 0.86 0.00 0.00 35 R 8.35 3.96 0.00 2.21 2.15 0.00 3.15 0.00 0.00 3.22 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.77 0.00 36 R 8.71 3.91 0.00 2.17 1.97 0.00 3.26 0.00 0.00 3.41 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.73 0.00 37 L 8.29 4.00 0.00 1.86 1.70 0.91 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 38 A 8.35 3.96 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 39 R 8.43 3.86 0.00 2.00 2.00 0.00 3.30 0.00 0.00 3.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.80 0.00 40 R 8.34 4.24 0.00 1.75 2.11 0.00 3.25 0.00 0.00 3.22 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.64 0.00 41 G 7.60 3.83 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 0.00 0.00 0.00 42 G 8.25 3.84 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 0.00 0.00 0.00 0.00 0.00 0.00 43 V 7.57 3.90 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 0.72 0.00 0.00 0.93 0.00 0.00 44 K 8.56 4.14 0.00 1.75 1.78 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.00 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.39 1.45 7.81 45 R 7.63 4.60 0.00 1.81 1.81 0.00 3.20 0.00 0.00 3.23 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.61 0.00 46 I 8.02 4.32 1.90 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.57 0.50 0.00 0.00 47 S 8.59 4.20 0.00 3.84 3.70 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.78 4.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.95 4.28 0.00 1.75 1.73 0.93 0.36 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 50 I 7.56 3.84 1.70 0.00 0.00 0.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.21 0.81 0.00 0.00 51 Y 7.70 4.00 0.00 3.05 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 52 E 8.21 4.07 0.00 2.14 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 2.39 2.44 0.00 53 E 8.03 3.94 0.00 2.18 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 2.28 2.38 0.00 54 T 8.09 3.90 4.27 0.00 0.00 0.00 0.00 0.00 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 55 R 7.93 4.08 0.00 2.06 2.01 0.00 3.34 0.00 0.00 3.34 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 2.01 0.00 56 G 7.90 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 57 V 7.61 3.65 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 0.72 0.00 0.00 0.93 0.00 0.00 58 L 8.30 4.06 0.00 1.73 1.70 0.97 0.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 59 K 8.15 3.97 0.00 1.99 1.96 0.00 1.71 0.00 0.00 1.59 0.00 0.00 2.92 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.46 7.81 60 V 7.80 3.80 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 0.98 0.00 0.00 1.01 0.00 0.00 61 F 8.77 4.07 0.00 3.20 3.29 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.24 3.93 0.00 2.00 1.72 0.99 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 63 E 8.56 3.88 0.00 2.12 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 2.33 2.58 0.00 64 N 8.02 4.22 0.00 2.89 2.79 0.00 0.00 6.78 7.78 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 65 V 7.45 3.47 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 0.88 0.00 0.00 0.22 0.00 0.00 66 I 8.22 3.78 1.92 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.59 0.90 0.00 0.00 67 R 8.39 3.85 0.00 1.95 2.03 0.00 3.07 0.00 0.00 3.14 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.65 0.00 68 D 7.93 4.38 0.00 2.79 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 69 A 8.05 4.17 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 70 V 8.11 4.19 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 1.26 0.00 0.00 1.03 0.00 0.00 71 T 7.58 3.78 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 1.04 0.00 0.00 72 Y 8.00 4.23 0.00 3.32 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 73 T 7.78 3.96 4.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 74 E 8.59 4.11 0.00 1.96 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 2.35 2.43 0.00 75 H 7.98 4.40 0.00 3.30 3.41 0.00 5.58 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 A 7.85 4.41 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 77 K 7.62 3.87 0.00 1.88 1.94 0.00 1.66 0.00 0.00 1.70 0.00 0.00 2.96 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.36 1.37 7.81 78 R 7.57 4.66 0.00 1.75 1.85 0.00 3.20 0.00 0.00 3.25 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.71 0.00 79 K 8.69 4.15 0.00 1.75 1.87 0.00 1.75 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.45 1.41 7.81 80 T 7.64 4.32 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 1.22 0.00 0.00 81 V 8.21 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 0.76 0.00 0.00 0.94 0.00 0.00 82 T 8.36 4.16 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 83 A 8.40 3.97 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 84 M 7.71 3.78 0.00 1.61 1.98 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.54 2.62 0.00 85 D 7.76 4.23 0.00 2.89 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 86 V 7.53 3.52 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 0.99 0.00 0.00 0.84 0.00 0.00 87 V 7.22 3.44 1.82 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 0.99 0.00 0.00 0.86 0.00 0.00 88 Y 7.24 4.21 0.00 2.14 1.93 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 89 A 8.08 4.19 1.50 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 0.00 0.00 0.00 0.00 0.00 0.00 90 L 8.13 3.96 0.00 1.89 2.06 0.93 1.17 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 91 K 8.51 4.11 0.00 2.01 1.99 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.10 0.00 0.00 3.16 0.00 0.00 0.00 0.00 1.49 1.55 7.81 92 R 8.04 4.06 0.00 2.27 2.05 0.00 3.32 0.00 0.00 3.31 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 2.01 0.00 93 Q 7.81 4.22 0.00 2.28 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.74 6.12 0.00 0.00 0.00 0.00 0.00 2.24 2.39 0.00 *94 E 8.10 4.02 0.00 2.21 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 2.12 2.13 0.00 95 R 8.05 4.61 0.00 1.77 1.93 0.00 3.38 0.00 0.00 3.54 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.65 0.00 96 T 8.12 4.01 4.18 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 1.36 0.00 0.00 97 L 8.53 4.69 0.00 1.59 1.59 1.07 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 98 Y 8.34 4.87 0.00 2.94 2.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 G 8.82 3.84 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 0.00 0.00 0.00 0.00 0.00 0.00 100 F 8.93 4.80 0.00 2.97 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 0.00 101 G 8.38 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 0.00 102 G 8.83 3.66 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.