NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 D 4.5910 8.3531 120.5320 54.3914 42.1234 174.9729 10 G 3.7498 8.5705 110.6889 44.0190 0.0000 172.2645 11 S 4.2210 7.9622 115.1143 57.6376 64.7729 172.3130 12 V 4.1038 8.0850 122.4448 60.8461 32.7167 175.0391 13 A 4.3083 8.6323 130.8086 50.5228 19.1869 174.7082 14 P 4.3448 0.0000 0.0000 64.3693 31.6608 177.3309 15 G 3.9710 9.0704 111.2874 45.1537 0.0000 173.3056 16 Q 4.5379 7.6652 117.8393 54.3746 30.4997 174.7600 17 L 4.7682 7.8188 118.8985 52.5809 44.6594 176.4150 18 D 4.5154 8.1013 119.7734 54.6217 41.3795 177.2618 19 D 4.2756 8.4410 120.6966 56.0633 41.6075 176.5419 20 Y 5.0244 7.3325 114.8173 56.4402 42.7954 173.7458 21 Y 4.5573 8.9897 119.2115 57.1215 39.5903 175.1323 22 G 4.2927 9.0141 111.1638 44.4605 0.0000 172.0140 23 F 5.5831 8.9676 123.6342 55.7927 40.9250 174.8251 24 W 4.8157 9.7059 125.3210 55.2277 31.1374 176.8618 25 S 5.0903 8.5016 118.8348 57.6254 64.5566 173.9531 26 S 4.7344 8.2725 109.8818 56.9764 65.4271 174.9076 27 G 3.7554 8.0178 111.6430 46.7220 0.0000 176.8971 28 Q 4.1413 8.8847 122.4562 57.9812 28.3177 177.6708 29 S 4.1822 8.1531 114.9466 59.5587 63.1994 175.2353 30 G 4.1512 8.7948 108.4420 45.8082 0.0000 172.3666 31 E 5.0263 8.3001 116.6643 54.4057 32.8577 174.6512 32 M 4.8710 8.6817 119.6613 54.0127 34.8884 174.7262 33 R 5.1787 9.0560 123.1299 54.4654 34.4360 174.4531 34 I 5.0379 8.7428 122.7342 59.6626 40.0602 174.8742 35 L 4.9906 9.0593 126.3242 52.7259 45.9422 175.3171 36 G 4.3026 8.4857 107.6116 43.9721 0.0000 172.7274 37 I 4.9644 8.3856 125.2657 58.7321 39.9596 174.5178 38 P 4.8053 0.0000 0.0000 62.8799 31.7177 177.1132 39 S 4.1623 8.1395 115.2309 60.1334 62.9446 175.2014 40 M 3.0016 8.4942 118.2073 55.6548 29.8900 176.5623 41 R 4.1340 7.4145 118.1998 55.6507 31.7802 175.5045 42 E 4.2981 8.4772 124.2447 55.8685 29.3717 176.0163 43 L 4.2774 8.7152 128.6141 57.3682 42.6555 176.7727 44 M 4.5504 7.4712 115.5470 54.7858 35.7339 173.4745 45 R 4.9305 8.5736 121.2589 54.3272 33.4446 175.0802 46 V 4.2211 8.8292 125.0611 60.1778 33.2135 173.0663 47 P 4.1092 0.0000 0.0000 63.1445 31.4902 174.8896 48 V 3.8033 8.2442 120.1796 62.7889 32.3992 175.4147 49 F 5.2041 8.8194 121.4760 57.5766 40.0149 175.4318 50 N 4.8870 8.1930 116.0989 51.2102 39.0936 174.4085 51 R 4.3851 8.4389 119.9034 55.4847 30.5769 175.6369 52 C 4.4873 8.8161 127.4616 57.7711 31.0280 173.7523 53 S 4.1110 8.7612 122.8898 61.2715 62.3840 175.6105 54 A 4.1599 8.1791 122.3425 55.1341 18.2921 178.3058 55 T 4.2219 7.9736 103.1316 61.9629 69.8775 175.8019 56 G 3.9617 8.4739 110.9250 44.4903 0.0000 172.9081 57 W 4.2550 7.9050 130.8725 58.8073 30.8856 176.6297 58 G 3.9442 8.5169 114.6460 45.1845 0.0000 173.5893 59 Q 4.3245 8.0560 118.9543 57.1433 31.2351 176.6926 60 T 4.0419 7.5576 107.5371 61.7608 70.7343 174.8194 61 N 4.2783 8.6036 119.8316 56.4119 38.7055 177.6783 62 E 3.9630 8.0482 120.0768 59.2891 29.6437 179.2871 63 S 3.4920 7.6517 114.5555 60.8554 62.9368 176.5196 64 V 3.3937 7.7761 122.2062 65.8301 31.1337 177.8230 65 R 3.8434 7.8000 118.2111 59.6376 29.6032 178.5483 66 I 3.7301 7.0123 117.0699 64.5612 37.1603 177.8844 67 H 4.3316 7.7880 115.9565 59.0390 28.8108 177.5176 68 E 4.1614 8.6004 119.7649 57.9832 29.0886 178.8554 69 R 3.8794 7.4129 119.5231 59.2434 29.9902 177.0339 70 T 4.5308 7.6657 102.8700 61.1755 69.3687 173.8626 71 M 4.1227 7.7213 123.2145 55.7724 32.4877 176.6496 72 S 4.2509 8.4159 117.9219 58.1374 64.4383 174.3980 *860 E 4.2321 8.5502 121.4329 56.3817 31.4185 177.9384 861 R 3.9179 7.9652 118.0077 59.7553 30.0607 178.5404 862 T 3.9922 7.8763 115.5241 66.5516 68.4429 176.8478 863 K 3.9752 8.3201 120.5766 59.5447 32.0728 179.5834 864 K 4.0276 8.4371 118.9563 59.1111 31.8662 179.2486 865 F 4.1032 8.2867 121.0182 61.4061 39.3195 177.1991 866 L 3.6628 8.3070 118.5259 57.6144 41.4893 179.3364 867 A 3.9138 8.1398 120.5217 55.0910 18.1461 179.2331 868 A 4.1492 7.7819 117.1130 53.7304 18.3870 177.8046 869 N 4.6677 6.8734 113.5676 52.3984 39.0843 174.7575 870 G 3.9330 7.9216 104.7061 46.5620 0.0000 174.3518 871 K 4.6421 8.1323 117.4452 54.2437 35.5596 176.2963 872 R 4.3393 8.5636 121.0556 57.3803 31.2151 176.2518 873 I 4.2054 7.3511 114.5954 61.0113 37.6739 174.5628 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 9 D 8.35 4.59 0.00 2.68 2.67 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 10 G 8.57 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 11 S 7.96 4.22 0.00 3.98 3.86 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 0.00 0.00 0.00 12 V 8.09 4.10 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 0.80 0.00 0.00 0.89 0.00 0.00 13 A 8.63 4.31 1.28 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 0.00 0.00 14 P 0.00 4.34 0.00 2.03 1.99 0.00 3.65 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.07 0.00 15 G 9.07 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 16 Q 7.67 4.54 0.00 2.15 1.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.64 0.00 0.00 0.00 0.00 0.00 2.30 2.28 0.00 17 L 7.82 4.77 0.00 1.50 1.43 0.87 0.99 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 18 D 8.10 4.52 0.00 2.58 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 19 D 8.44 4.28 0.00 2.31 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 0.00 0.00 0.00 20 Y 7.33 5.02 0.00 2.91 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 21 Y 8.99 4.56 0.00 2.70 2.24 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 22 G 9.01 4.29 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 0.00 23 F 8.97 5.58 0.00 3.04 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 24 W 9.71 4.82 0.00 3.36 3.02 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 0.00 0.00 0.00 25 S 8.50 5.09 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 26 S 8.27 4.73 0.00 4.03 4.17 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 0.00 0.00 0.00 0.00 27 G 8.02 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 28 Q 8.88 4.14 0.00 2.20 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.07 7.06 0.00 0.00 0.00 0.00 0.00 2.37 2.36 0.00 29 S 8.15 4.18 0.00 4.13 4.02 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 0.00 0.00 0.00 30 G 8.79 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 0.00 0.00 0.00 31 E 8.30 5.03 0.00 2.05 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 2.23 2.25 0.00 32 M 8.68 4.87 0.00 2.08 1.90 0.00 0.00 0.00 0.00 0.00 2.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.67 2.65 0.00 33 R 9.06 5.18 0.00 1.91 1.76 0.00 3.23 0.00 0.00 3.29 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.63 0.00 34 I 8.74 5.04 1.92 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.03 0.93 0.00 0.00 35 L 9.06 4.99 0.00 1.04 1.20 -0.66 0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 36 G 8.49 4.30 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 0.00 0.00 0.00 37 I 8.39 4.96 2.07 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.09 1.02 0.00 0.00 38 P 0.00 4.81 0.00 2.20 2.21 0.00 3.77 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 2.11 1.97 0.00 39 S 8.14 4.16 0.00 3.96 4.02 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 0.00 0.00 0.00 40 M 8.49 3.00 0.00 2.05 2.17 0.00 0.00 0.00 0.00 0.00 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.86 0.00 41 R 7.41 4.13 0.00 1.70 1.74 0.00 3.05 0.00 0.00 3.04 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.64 0.00 42 E 8.48 4.30 0.00 1.82 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.19 2.20 0.00 43 L 8.72 4.28 0.00 1.51 1.66 0.74 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 44 M 7.47 4.55 0.00 2.12 1.85 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.59 0.00 45 R 8.57 4.93 0.00 1.67 1.77 0.00 3.22 0.00 0.00 3.30 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.61 0.00 46 V 8.83 4.22 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 0.80 0.00 0.00 0.91 0.00 0.00 47 P 0.00 4.11 0.00 1.82 1.95 0.00 3.46 0.00 0.00 3.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 1.86 0.00 48 V 8.24 3.80 1.78 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 -0.34 0.00 0.00 0.61 0.00 0.00 49 F 8.82 5.20 0.00 3.18 3.11 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 50 N 8.19 4.89 0.00 2.92 3.10 0.00 0.00 6.00 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 51 R 8.44 4.39 0.00 1.83 1.96 0.00 3.54 0.00 0.00 3.17 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.72 0.00 52 C 8.82 4.49 0.00 3.13 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 53 S 8.76 4.11 0.00 3.90 3.92 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 54 A 8.18 4.16 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 55 T 7.97 4.22 4.33 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 1.24 0.00 0.00 56 G 8.47 3.96 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 0.00 0.00 0.00 57 W 7.91 4.26 0.00 3.44 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 58 G 8.52 3.94 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 0.00 0.00 0.00 59 Q 8.06 4.32 0.00 1.94 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.84 0.00 0.00 0.00 0.00 0.00 2.23 2.23 0.00 60 T 7.56 4.04 4.40 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 1.23 0.00 0.00 61 N 8.60 4.28 0.00 2.76 2.88 0.00 0.00 6.95 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 62 E 8.05 3.96 0.00 2.05 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 2.42 2.43 0.00 63 S 7.65 3.49 0.00 2.72 3.45 0.00 0.00 0.00 0.00 0.00 0.00 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 7.78 3.39 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 1.04 0.00 0.00 0.85 0.00 0.00 65 R 7.80 3.84 0.00 2.01 2.04 0.00 3.14 0.00 0.00 3.15 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.67 0.00 66 I 7.01 3.73 1.85 0.00 0.00 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.78 1.03 0.00 0.00 67 H 7.79 4.33 0.00 3.21 3.32 0.00 5.65 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 E 8.60 4.16 0.00 2.05 1.99 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 2.32 2.40 0.00 69 R 7.41 3.88 0.00 1.90 2.01 0.00 3.22 0.00 0.00 3.29 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.62 0.00 70 T 7.67 4.53 4.26 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 1.23 0.00 0.00 71 M 7.72 4.12 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.90 2.54 0.00 72 S 8.42 4.25 0.00 4.02 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *860 E 8.55 4.23 0.00 2.10 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 0.00 861 R 7.97 3.92 0.00 1.93 1.92 0.00 3.24 0.00 0.00 3.33 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.75 0.00 862 T 7.88 3.99 4.42 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 1.29 0.00 0.00 863 K 8.32 3.98 0.00 2.00 1.88 0.00 1.67 0.00 0.00 1.66 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.48 1.72 7.81 864 K 8.44 4.03 0.00 1.84 1.88 0.00 1.69 0.00 0.00 1.59 0.00 0.00 2.91 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.47 1.80 7.81 865 F 8.29 4.10 0.00 3.19 3.27 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 0.00 866 L 8.31 3.66 0.00 1.73 1.85 1.03 1.23 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 0.00 867 A 8.14 3.91 1.37 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 0.00 0.00 0.00 868 A 7.78 4.15 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 0.00 869 N 6.87 4.67 0.00 2.51 2.60 0.00 0.00 6.92 7.53 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 0.00 870 G 7.92 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 0.00 871 K 8.13 4.64 0.00 1.75 1.81 0.00 1.66 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.33 1.47 7.81 872 R 8.56 4.34 0.00 1.73 1.90 0.00 3.15 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.57 0.00 873 I 7.35 4.21 1.75 0.00 0.00 0.57 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 0.73 0.85 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.