NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 G 3.8878 8.3549 109.7325 43.9419 0.0000 176.1001 1 S 3.5861 8.6430 118.6066 59.0083 60.9224 171.2973 2 L 4.0172 9.9236 131.0633 58.6083 43.6627 174.4835 3 P 4.3392 0.0000 0.0000 65.5671 31.2130 179.2183 4 C 4.1818 8.0223 116.8221 59.7240 42.0418 175.0482 5 D 4.3084 8.7246 121.3162 57.5136 40.3399 178.9695 6 I 3.6681 8.2593 120.4643 64.4414 37.0851 177.4737 7 C 4.1214 8.2439 119.3523 59.8287 42.8587 175.9210 8 K 3.8946 8.0422 119.8326 59.5758 31.6330 179.1324 9 D 4.3567 8.1316 119.2497 57.1790 40.6401 179.0420 10 V 3.5906 8.0930 119.1492 66.0362 31.6023 178.3004 11 V 3.6156 7.9365 118.0403 66.1810 31.3420 178.1211 12 T 3.8194 7.9887 115.2438 66.6581 68.1253 176.5335 13 A 4.0013 7.9037 120.9883 54.9639 18.4640 179.2110 14 A 4.1516 8.2822 118.9277 55.2874 18.7024 179.7081 15 G 3.7861 8.0810 104.2040 47.9813 0.0000 176.1302 16 D 4.5922 7.8801 117.8586 54.8551 40.5300 178.2369 *18 L 4.2416 7.8807 122.0507 54.8352 43.5579 179.4934 19 K 4.0300 7.7415 116.5880 59.1543 32.0334 177.4868 20 D 4.5830 7.6751 116.8668 53.9250 40.6114 176.0558 21 N 4.2074 7.9802 115.0160 54.1014 36.4379 174.4791 22 A 4.3082 7.8044 120.1543 52.0021 19.4005 179.0389 23 T 4.2969 8.5867 111.7223 61.0854 71.3122 176.0854 24 E 3.9711 8.5549 120.9197 59.4906 29.3745 179.2876 25 E 3.9782 8.0932 119.0304 59.2516 29.7452 178.4801 26 E 3.9980 8.3243 118.7017 59.3451 29.3618 179.4858 27 I 3.6253 7.7274 119.9108 64.1600 37.3225 178.0961 28 L 3.9658 7.9354 121.1877 58.2066 41.9804 179.2093 29 V 3.6228 8.1510 118.4345 66.1798 31.4419 177.3846 30 Y 4.1242 8.3325 119.4068 60.8368 38.7401 177.9216 31 L 3.9623 8.5779 120.2958 57.6934 41.4688 179.0497 32 E 3.9540 7.9303 118.2318 59.2022 29.8670 178.5497 33 K 4.1308 7.9808 119.2167 59.6545 32.2011 179.0221 34 T 3.8489 7.9155 116.0843 66.3554 68.2272 175.8934 35 C 4.3641 8.0637 118.4864 59.7473 39.9518 175.1202 36 D 4.4288 7.9364 118.7867 55.7110 40.4235 177.7549 37 W 4.3604 8.4902 119.8002 57.4004 29.3920 176.5791 38 L 4.2046 7.5897 120.2810 53.7492 41.4614 175.0823 39 P 4.3400 0.0000 0.0000 65.1043 31.1601 176.5869 40 K 4.6076 7.6860 116.5934 53.3269 34.2186 174.1591 41 P 4.5837 0.0000 0.0000 65.3386 31.2002 179.0648 42 N 4.6338 8.0793 113.6882 52.9212 36.6630 176.5504 *44 S 4.4621 8.2350 115.3783 59.1076 65.3473 175.6493 45 A 4.0149 8.3748 123.3650 54.9501 18.0752 179.8370 46 S 4.1577 8.2306 112.7382 61.4928 63.0373 175.9222 47 C 4.2843 8.0511 121.8268 59.5654 43.5693 175.5262 48 K 3.9166 8.2708 120.3837 59.2699 31.5334 179.2003 49 E 3.9932 8.2025 117.8669 59.3813 29.5789 179.3566 50 I 3.9638 7.8734 120.8392 64.0832 37.1182 178.4833 51 V 3.6105 7.9821 119.1019 66.1575 31.1895 177.5362 52 D 4.3071 8.1253 116.4797 57.5983 41.1426 178.1033 53 S 4.0990 8.3903 114.9759 60.8196 63.0539 175.2457 54 Y 4.5792 8.4821 118.1139 58.1828 39.0278 177.7290 55 L 4.0054 8.1876 122.4074 57.6786 42.0410 177.0877 56 P 4.2514 0.0000 0.0000 66.0211 31.0190 178.6878 57 V 3.6907 7.7607 118.3834 64.3471 31.4534 178.2855 58 I 3.7157 8.1796 120.8809 64.3055 36.7333 178.3069 59 L 3.9889 8.0269 118.9401 57.9009 41.1512 179.0738 60 D 4.5070 7.8795 119.0374 57.1795 40.6679 178.8746 61 I 3.7649 8.0687 120.8792 64.2964 37.0348 178.2157 62 I 3.9056 7.7562 110.6193 62.4031 37.5214 176.8760 63 K 4.1768 7.6948 119.4953 57.8709 32.6884 177.4984 64 G 4.1902 7.6301 109.9407 44.7705 0.0000 174.7843 65 E 4.1927 8.4844 117.4371 56.3769 28.6967 177.8423 *67 S 4.4036 8.0007 112.7273 57.7437 65.2943 174.5513 68 R 4.3516 8.2115 121.4948 54.4788 32.1115 175.0462 69 P 4.3081 0.0000 0.0000 66.3382 31.0161 178.7781 70 G 3.6227 8.0591 105.5502 47.2311 0.0000 175.1737 71 E 3.9841 8.0752 120.4665 58.7795 29.7424 179.2108 72 V 3.5341 7.9930 119.3052 66.0594 31.7225 177.5457 73 C 4.3454 8.4718 116.2176 59.7250 37.3761 176.2493 74 S 4.2945 8.4292 118.3529 60.6317 62.2007 176.3682 75 A 4.0302 7.7353 122.7288 54.9126 18.2560 178.9301 76 L 4.1984 7.6884 114.2255 54.5525 41.9501 176.7916 77 N 4.2972 7.6885 115.2756 54.3333 36.5669 175.3144 78 L 4.2397 7.8953 119.5369 55.7485 42.1549 176.6001 79 C 5.0286 7.6426 115.1987 54.2570 43.1726 173.0300 80 E 4.1618 8.8229 121.7367 56.9827 29.5425 177.6324 81 S 4.2923 8.8780 118.2466 59.2239 62.8606 174.4301 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 0 G 8.35 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 1 S 8.64 3.59 0.00 4.15 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 2 L 9.92 4.02 0.00 1.71 1.66 0.93 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 3 P 0.00 4.34 0.00 2.15 2.05 0.00 3.84 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 2.11 2.14 0.00 4 C 8.02 4.18 0.00 3.24 3.28 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.72 4.31 0.00 2.86 2.70 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 6 I 8.26 3.67 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 1.41 0.82 0.92 0.00 0.00 7 C 8.24 4.12 0.00 2.94 3.16 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 8 K 8.04 3.89 0.00 1.97 1.82 0.00 1.70 0.00 0.00 1.62 0.00 0.00 2.93 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.58 1.61 7.81 9 D 8.13 4.36 0.00 2.82 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.09 3.59 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 1.07 0.00 0.00 0.98 0.00 0.00 11 V 7.94 3.62 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 0.99 0.00 0.00 0.97 0.00 0.00 12 T 7.99 3.82 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 1.19 0.00 0.00 13 A 7.90 4.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.28 4.15 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 15 G 8.08 3.79 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 0.00 0.00 0.00 16 D 7.88 4.59 0.00 2.82 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 *18 L 7.88 4.24 0.00 1.87 1.73 0.91 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 19 K 7.74 4.03 0.00 1.87 1.85 0.00 1.67 0.00 0.00 1.69 0.00 0.00 2.93 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.46 1.57 7.81 20 D 7.68 4.58 0.00 2.68 2.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 N 7.98 4.21 0.00 2.88 2.91 0.00 0.00 6.87 7.49 0.00 0.00 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 A 7.80 4.31 1.13 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 23 T 8.59 4.30 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 1.20 0.00 0.00 24 E 8.55 3.97 0.00 2.03 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 2.39 2.36 0.00 25 E 8.09 3.98 0.00 2.04 1.94 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 2.39 2.41 0.00 26 E 8.32 4.00 0.00 2.16 1.96 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 2.33 2.35 0.00 27 I 7.73 3.63 2.02 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.81 0.91 0.00 0.00 28 L 7.94 3.97 0.00 1.96 1.85 0.94 0.84 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 29 V 8.15 3.62 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 0.99 0.00 0.00 0.96 0.00 0.00 30 Y 8.33 4.12 0.00 3.11 2.95 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 31 L 8.58 3.96 0.00 1.80 1.76 0.99 1.34 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 32 E 7.93 3.95 0.00 2.18 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 2.34 2.34 0.00 33 K 7.98 4.13 0.00 2.00 1.86 0.00 1.72 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.47 1.50 7.81 34 T 7.92 3.85 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 0.70 0.00 0.00 35 C 8.06 4.36 0.00 3.25 3.30 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 0.00 0.00 0.00 0.00 36 D 7.94 4.43 0.00 2.92 2.75 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 37 W 8.49 4.36 0.00 3.24 3.32 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.59 4.20 0.00 1.85 1.66 0.97 0.92 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 39 P 0.00 4.34 0.00 2.17 2.21 0.00 3.78 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.03 0.00 40 K 7.69 4.61 0.00 1.77 1.89 0.00 1.77 0.00 0.00 1.76 0.00 0.00 3.06 0.00 0.00 3.10 0.00 0.00 0.00 0.00 1.36 1.40 7.81 41 P 0.00 4.58 0.00 2.21 2.33 0.00 3.86 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 1.94 0.00 42 N 8.08 4.63 0.00 2.90 3.08 0.00 0.00 5.93 7.64 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 *44 S 8.24 4.46 0.00 4.08 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 0.00 45 A 8.37 4.01 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 46 S 8.23 4.16 0.00 4.10 4.15 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 47 C 8.05 4.28 0.00 3.03 3.38 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 48 K 8.27 3.92 0.00 2.01 1.86 0.00 1.73 0.00 0.00 1.72 0.00 0.00 3.23 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.48 1.68 7.81 49 E 8.20 3.99 0.00 2.30 2.23 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 2.33 2.70 0.00 50 I 7.87 3.96 2.08 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 1.53 0.75 0.96 0.00 0.00 51 V 7.98 3.61 2.27 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 1.12 0.00 0.00 0.99 0.00 0.00 52 D 8.13 4.31 0.00 2.76 2.68 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.39 4.10 0.00 3.67 3.32 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.48 4.58 0.00 3.12 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 55 L 8.19 4.01 0.00 1.82 1.77 0.94 1.08 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 56 P 0.00 4.25 0.00 2.29 2.30 0.00 3.68 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.01 0.00 57 V 7.76 3.69 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 1.03 0.00 0.00 0.97 0.00 0.00 58 I 8.18 3.72 2.13 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.85 0.93 0.00 0.00 59 L 8.03 3.99 0.00 1.77 1.74 0.92 1.36 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 60 D 7.88 4.51 0.00 2.80 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 61 I 8.07 3.76 2.02 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 1.59 0.87 0.92 0.00 0.00 62 I 7.76 3.91 1.87 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 1.62 0.52 0.97 0.00 0.00 63 K 7.69 4.18 0.00 1.97 1.90 0.00 1.69 0.00 0.00 1.70 0.00 0.00 2.97 0.00 0.00 3.22 0.00 0.00 0.00 0.00 1.47 1.61 7.81 64 G 7.63 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.48 4.19 0.00 1.97 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 2.31 2.24 0.00 *67 S 8.00 4.40 0.00 3.99 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 68 R 8.21 4.35 0.00 1.84 1.87 0.00 3.30 0.00 0.00 3.21 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.76 0.00 69 P 0.00 4.31 0.00 2.24 2.46 0.00 3.69 0.00 0.00 3.76 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 70 G 8.06 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.08 3.98 0.00 2.20 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 2.41 2.43 0.00 72 V 7.99 3.53 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 1.02 0.00 0.00 1.00 0.00 0.00 73 C 8.47 4.35 0.00 3.03 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 74 S 8.43 4.29 0.00 4.05 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 75 A 7.74 4.03 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 0.00 0.00 0.00 0.00 0.00 0.00 76 L 7.69 4.20 0.00 1.56 1.63 0.88 0.97 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 77 N 7.69 4.30 0.00 2.89 2.89 0.00 0.00 6.92 8.00 0.00 0.00 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 L 7.90 4.24 0.00 1.46 1.54 0.09 0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 0.00 0.00 0.00 0.00 79 C 7.64 5.03 0.00 2.90 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 80 E 8.82 4.16 0.00 1.94 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 2.31 2.30 0.00 81 S 8.88 4.29 0.00 3.84 3.82 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.