NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 7 H 4.7772 8.4293 117.8406 54.7253 29.9415 172.8305 8 P 4.3666 0.0000 0.0000 60.3002 31.9687 173.9023 9 P 4.3579 0.0000 0.0000 62.8812 33.3536 175.9924 10 R 4.6152 8.6931 122.8540 54.9364 31.9719 174.6141 11 I 4.8295 8.4577 127.6089 59.5731 39.5568 174.5031 12 A 5.1120 8.8231 128.3724 50.0901 22.0422 174.9212 13 I 4.6361 9.0021 123.7441 59.6469 39.9044 174.3107 14 Q 5.1033 8.9867 130.2906 54.5851 30.7698 173.9664 15 Y 5.4469 8.2005 123.9168 54.9359 41.6426 173.8538 16 C 4.7299 9.6215 122.3255 57.4093 44.0140 174.3615 17 T 3.9969 8.6603 124.1564 67.0597 68.1947 177.0738 18 Q 4.0809 7.8297 117.7574 58.4368 28.8124 177.9848 19 C 4.1781 7.7041 113.4212 56.9550 40.4405 173.2468 20 Q 3.6565 7.6921 117.6641 57.5942 25.9634 174.4392 21 W 5.0230 7.9183 114.5310 56.8514 29.2771 177.3519 22 L 2.9036 7.8916 123.1306 57.8859 41.5501 178.6893 23 L 3.9829 7.9706 118.6498 58.0471 41.4064 179.7351 24 R 4.1874 7.9757 113.6643 59.0277 29.5588 178.3137 25 A 4.2950 8.0008 120.7538 55.1585 18.8453 179.2419 26 A 4.1255 8.4177 119.7228 54.6895 18.3055 179.5528 27 W 4.2054 8.1631 123.8972 58.3292 30.4024 177.4603 *29 A 4.2229 7.9168 121.9698 51.8769 20.0316 179.9380 30 Q 3.9854 7.8809 114.5255 59.0129 28.5192 178.7341 31 E 3.8555 8.0182 119.7351 59.2672 29.4105 179.4834 32 L 4.1403 7.6353 118.4997 57.8865 41.9317 179.3608 33 L 4.3351 8.2027 119.2431 57.5028 41.3104 179.5832 34 S 4.1979 8.3040 114.1023 61.1094 63.1008 176.3065 35 T 3.9301 7.3554 118.6990 65.7880 68.8695 176.3790 36 F 4.6632 8.7274 118.8027 56.6495 40.0858 177.4980 37 G 3.6698 8.6944 107.7420 46.4671 0.0000 175.9716 38 A 4.2535 8.7156 126.6584 53.6059 18.1898 178.2446 39 D 4.5530 8.2052 115.5479 55.6466 41.1550 176.3399 40 L 4.6916 7.5022 119.2914 52.6054 43.7183 176.8427 41 G 3.8283 8.8995 111.3997 48.9645 0.0000 173.1402 42 E 4.9280 7.3583 116.2472 55.6972 32.4932 175.3963 43 V 4.7883 8.4173 118.9882 61.2334 34.1917 174.0471 44 A 4.7470 9.2297 130.4889 50.3000 21.4652 175.3235 45 L 4.9437 8.5368 122.1076 53.4575 43.2200 176.3928 46 V 4.2879 8.9430 125.8780 60.1549 33.4268 173.1093 47 P 3.5907 0.0000 0.0000 63.0728 32.0490 176.0114 48 G 4.1638 8.5315 110.4319 45.1824 0.0000 170.6800 49 T 4.6724 8.1526 109.8303 59.6998 72.0850 173.7647 50 G 3.9261 8.7250 108.7701 47.5170 0.0000 172.9762 51 G 4.1973 8.6080 110.6462 46.2052 0.0000 172.6787 52 V 4.2261 7.5575 119.0086 62.2463 33.2637 175.4074 53 F 5.2445 8.7066 127.6992 58.0339 41.2669 172.2957 54 R 5.3529 9.0489 124.6800 54.2234 34.7564 174.5085 55 I 5.1048 9.1820 122.1261 60.0368 40.9416 174.2930 56 H 5.5773 9.3276 123.7945 54.1773 32.6198 172.7405 57 Y 4.6151 9.0323 122.4704 55.6440 40.6142 175.2798 58 N 3.9601 9.6155 127.9183 54.2566 36.6709 175.9236 59 G 4.0253 8.4372 106.6756 45.6221 0.0000 174.4515 60 A 4.1625 7.6687 123.2354 50.7759 19.0184 175.0859 61 P 4.8020 0.0000 0.0000 62.9162 32.0017 175.8555 62 L 4.6652 8.6517 122.4686 55.9064 44.5271 176.2938 63 W 4.9243 7.8239 124.8383 56.5978 33.5499 172.5533 64 D 5.0091 8.0285 123.6939 53.0611 43.9428 175.7476 65 R 4.0713 9.1236 127.5598 58.9626 30.1937 178.3556 66 E 4.0064 8.5800 116.4180 58.3569 29.3075 178.4978 67 V 3.9576 7.1210 116.2255 65.0474 32.6837 177.1909 68 D 4.0554 7.6662 116.9891 53.6907 40.8930 174.7575 69 G 3.9062 7.4361 112.8096 45.9427 0.0000 175.5141 70 G 3.5773 8.1948 110.5645 45.4534 0.0000 172.1430 71 F 4.7795 8.3183 118.3976 54.4722 41.9350 173.3878 72 P 3.3503 0.0000 0.0000 62.0286 31.9435 176.3241 73 E 4.2706 8.2239 120.8382 55.4343 31.8639 177.1327 74 A 3.7407 8.7756 126.9344 55.3016 18.4987 179.9914 75 K 3.8160 8.0269 117.2989 59.7333 32.2356 179.0075 76 V 3.6103 7.6704 117.8586 65.8371 31.5908 177.3521 77 L 3.9312 7.8666 120.0815 58.2896 41.8254 179.1464 78 K 4.2488 8.1056 118.2172 59.6931 31.9237 179.4134 79 Q 4.0730 8.0844 117.8802 59.0893 28.7635 179.0219 80 R 3.9621 8.3346 119.3108 59.2033 29.9960 179.3464 81 V 3.6238 8.0032 118.2150 65.7443 31.2803 177.9641 82 R 3.8580 8.0612 117.7673 59.5705 29.9769 177.5766 83 D 4.4739 7.9810 117.6424 58.0209 40.9205 178.4278 84 H 4.1100 7.1943 113.5836 57.9109 28.8039 175.7875 85 L 4.6428 7.7454 127.4609 54.7863 42.0884 176.2359 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 H 8.43 4.78 0.00 3.17 3.28 0.00 5.68 0.00 0.00 0.00 0.00 6.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 P 0.00 4.37 0.00 2.24 2.05 0.00 3.82 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 1.98 2.03 0.00 9 P 0.00 4.36 0.00 1.13 1.74 0.00 3.73 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.87 0.00 10 R 8.69 4.62 0.00 1.82 1.72 0.00 3.02 0.00 0.00 3.11 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.52 0.00 11 I 8.46 4.83 1.81 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.20 0.91 0.00 0.00 12 A 8.82 5.11 1.21 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 0.00 0.00 0.00 13 I 9.00 4.64 1.86 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.66 0.69 0.00 0.00 14 Q 8.99 5.10 0.00 2.04 1.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.74 0.00 0.00 0.00 0.00 0.00 2.21 2.35 0.00 15 Y 8.20 5.45 0.00 3.50 2.98 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 16 C 9.62 4.73 0.00 3.07 2.33 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 17 T 8.66 4.00 4.16 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 1.24 0.00 0.00 18 Q 7.83 4.08 0.00 1.93 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 7.02 0.00 0.00 0.00 0.00 0.00 2.30 2.28 0.00 19 C 7.70 4.18 0.00 1.56 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 20 Q 7.69 3.66 0.00 2.31 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 7.19 0.00 0.00 0.00 0.00 0.00 2.27 2.48 0.00 21 W 7.92 5.02 0.00 3.82 3.44 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 22 L 7.89 2.90 0.00 1.66 1.64 0.64 0.66 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 23 L 7.97 3.98 0.00 1.73 1.70 0.90 0.87 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 24 R 7.98 4.19 0.00 1.97 1.93 0.00 2.21 0.00 0.00 2.25 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.76 0.00 25 A 8.00 4.29 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 26 A 8.42 4.13 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 27 W 8.16 4.21 0.00 3.36 3.44 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 *29 A 7.92 4.22 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 30 Q 7.88 3.99 0.00 2.30 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.75 0.00 0.00 0.00 0.00 0.00 2.39 2.59 0.00 31 E 8.02 3.86 0.00 1.54 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 0.00 1.83 1.47 0.00 32 L 7.64 4.14 0.00 1.86 1.87 0.93 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 33 L 8.20 4.34 0.00 1.76 1.73 0.92 0.73 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 34 S 8.30 4.20 0.00 3.97 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 35 T 7.36 3.93 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 0.20 0.00 0.00 36 F 8.73 4.66 0.00 3.16 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 37 G 8.69 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.72 4.25 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 39 D 8.21 4.55 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 40 L 7.50 4.69 0.00 1.66 1.51 0.97 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 41 G 8.90 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 E 7.36 4.93 0.00 1.97 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 2.08 2.11 0.00 43 V 8.42 4.79 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 0.80 0.00 0.00 0.92 0.00 0.00 44 A 9.23 4.75 1.22 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 0.00 0.00 45 L 8.54 4.94 0.00 1.62 1.78 0.92 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 46 V 8.94 4.29 2.06 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 0.93 0.00 0.00 0.94 0.00 0.00 47 P 0.00 3.59 0.00 1.85 1.82 0.00 3.63 0.00 0.00 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.16 0.00 48 G 8.53 4.16 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 0.00 0.00 0.00 49 T 8.15 4.67 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 1.17 0.00 0.00 50 G 8.73 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 0.00 0.00 0.00 51 G 8.61 4.20 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 0.00 52 V 7.56 4.23 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 0.97 0.00 0.00 1.03 0.00 0.00 53 F 8.71 5.24 0.00 3.68 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 54 R 9.05 5.35 0.00 1.68 1.67 0.00 3.12 0.00 0.00 3.35 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.64 0.00 55 I 9.18 5.10 2.07 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.99 0.97 0.00 0.00 56 H 9.33 5.58 0.00 3.07 3.16 0.00 5.57 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 Y 9.03 4.62 0.00 2.82 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 N 9.62 3.96 0.00 2.97 2.87 0.00 0.00 7.07 7.90 0.00 0.00 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 G 8.44 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 0.00 0.00 0.00 60 A 7.67 4.16 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 61 P 0.00 4.80 0.00 2.23 2.12 0.00 3.72 0.00 0.00 3.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 1.96 0.00 62 L 8.65 4.67 0.00 1.70 1.97 1.02 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 0.00 0.00 0.00 0.00 0.00 0.00 63 W 7.82 4.92 0.00 3.54 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 64 D 8.03 5.01 0.00 2.65 2.31 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 65 R 9.12 4.07 0.00 1.91 2.01 0.00 2.86 0.00 0.00 2.65 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.29 0.00 66 E 8.58 4.01 0.00 2.15 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 2.37 2.36 0.00 67 V 7.12 3.96 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.77 0.00 0.00 0.85 0.00 0.00 68 D 7.67 4.06 0.00 1.58 1.54 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 69 G 7.44 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 0.00 0.00 0.00 70 G 8.19 3.58 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 0.00 0.00 0.00 0.00 71 F 8.32 4.78 0.00 2.78 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 0.00 0.00 0.00 0.00 72 P 0.00 3.35 0.00 1.47 0.49 0.00 3.35 0.00 0.00 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.27 0.00 73 E 8.22 4.27 0.00 2.06 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 0.00 2.47 2.41 0.00 74 A 8.78 3.74 1.29 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 0.00 0.00 75 K 8.03 3.82 0.00 1.85 1.83 0.00 1.74 0.00 0.00 1.76 0.00 0.00 2.93 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.52 1.51 7.81 76 V 7.67 3.61 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 1.21 0.00 0.00 0.99 0.00 0.00 77 L 7.87 3.93 0.00 1.61 1.68 0.92 0.24 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 78 K 8.11 4.25 0.00 2.04 1.90 0.00 1.66 0.00 0.00 1.52 0.00 0.00 2.81 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.43 1.57 7.81 79 Q 8.08 4.07 0.00 2.32 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.81 0.00 0.00 0.00 0.00 0.00 2.42 2.75 0.00 80 R 8.33 3.96 0.00 2.08 2.07 0.00 3.45 0.00 0.00 3.30 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.95 0.00 81 V 8.00 3.62 2.20 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 0.61 0.00 0.00 1.02 0.00 0.00 82 R 8.06 3.86 0.00 2.26 2.17 0.00 3.43 0.00 0.00 3.31 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.88 0.00 83 D 7.98 4.47 0.00 2.80 2.59 0.00 0.00 0.00 0.00 0.00 0.00 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 H 7.19 4.11 0.00 1.90 1.90 0.00 5.65 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 L 7.75 4.64 0.00 1.62 1.47 1.00 0.73 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 * Residues marked with a * may have inaccurate shift predictions.