NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 E 4.3413 8.5445 116.7535 55.6180 31.6838 175.9763 7 E 4.0719 8.5392 111.4723 59.9349 30.2922 175.3147 8 Q 4.2316 8.2848 120.8667 60.0742 29.0011 181.3317 9 I 4.1225 7.7263 118.9304 64.8510 35.2981 182.4398 10 A 4.5516 8.0373 122.1076 54.1381 18.5160 179.4722 11 E 4.1901 7.8521 119.0621 61.1997 30.0765 184.9200 *12 F 4.4069 8.1438 123.4518 62.1891 37.8392 180.7788 13 K 4.4417 7.8099 124.9671 60.1801 31.5235 182.7956 14 E 4.3144 7.6245 116.6673 61.1393 29.7701 182.0692 15 A 4.4141 7.5168 122.7535 55.8735 19.0028 179.6337 *16 F 4.4281 7.8557 120.9733 56.1502 37.2108 178.0601 *43 P 4.1754 0.0000 0.0000 64.1241 31.5253 175.7904 44 T 4.2663 8.5275 118.2274 60.4428 69.2082 171.0574 45 E 4.4632 8.4558 115.3853 57.9442 31.1557 178.4251 46 A 4.1572 8.3023 122.1772 56.2828 18.4867 179.3754 47 E 4.5271 8.1038 111.8156 57.1721 30.1880 179.0160 48 L 4.6581 8.0689 120.0703 55.6385 41.5084 180.5188 49 Q 4.2996 8.0378 120.6224 59.0742 28.8801 182.6081 50 D 4.4408 8.3625 119.0224 57.0745 39.2212 180.6004 51 M 3.9896 7.5043 119.2897 57.5625 31.8178 178.6923 52 I 3.9075 7.7271 127.5969 59.8754 35.2741 178.7380 *69 L 4.4189 8.2426 128.5531 54.4223 43.4149 176.1450 70 T 4.1749 7.6816 112.9703 63.5982 68.1594 179.7689 71 M 4.1686 8.2511 120.4715 59.0667 31.4300 183.4700 72 M 4.3010 7.9598 115.4306 54.5659 31.3835 179.6039 73 A 4.1537 7.8422 124.0870 56.9742 18.3458 180.9636 74 R 4.2626 7.9463 119.4494 60.3412 29.6089 181.4750 75 K 4.3051 7.4497 124.6779 61.5147 31.9140 185.0000 76 M 4.5359 7.7365 122.2714 59.2378 31.4066 180.9987 77 K 4.4352 7.7362 123.5757 59.8960 33.3052 183.4123 78 D 4.9945 7.6454 121.1613 52.5463 38.9385 178.6911 79 T 4.6021 7.4162 115.6878 59.4400 70.8943 177.0815 80 D 4.5389 8.6158 127.9571 52.6326 40.7702 174.8013 81 S 4.6270 8.4284 123.6378 60.2098 64.5815 176.1810 82 E 4.3546 8.6389 119.3924 63.7497 29.4160 176.0190 83 E 4.3340 8.2172 120.1995 61.2249 29.6144 181.0220 84 E 4.4121 8.2397 119.9571 62.0555 29.8832 183.4567 85 I 4.2021 7.6351 121.8042 65.0257 35.3217 180.9024 86 R 4.4375 7.6668 121.4022 61.8724 29.3655 184.0628 87 E 4.3313 7.8788 115.7464 61.6024 29.6308 183.7704 88 A 4.4248 8.0173 121.9898 54.6201 18.3876 179.7580 *89 F 4.2999 7.8640 120.9379 62.2063 38.2467 183.2878 90 R 4.5269 7.8158 117.4576 57.3456 29.0287 181.8444 91 V 3.7193 7.4737 118.4799 65.6757 31.6882 182.1694 *92 F 4.4275 7.9731 118.4297 57.0933 37.8450 178.6775 93 D 4.5968 7.4675 122.2282 54.1828 38.1762 181.6418 94 K 4.1466 8.6658 129.1390 56.9348 32.0107 176.0353 95 D 4.6404 7.1978 114.5831 49.4524 42.7160 182.4577 96 G 3.9454 8.6205 115.0518 47.1975 0.0000 173.7585 97 N 4.8893 8.5817 110.2823 51.1190 39.0056 169.3257 98 G 4.2202 8.5073 114.4332 47.3970 0.0000 174.0293 *99 Y 4.3478 7.5606 118.9565 57.1342 38.1151 178.0301 100 I 4.4392 7.9839 116.3321 60.6708 36.2198 173.7059 101 S 3.8155 8.1477 120.4324 58.0677 61.6717 172.6185 102 A 4.5887 8.2989 116.0379 55.3596 20.7022 177.9404 103 A 4.1282 8.0894 119.4693 55.7250 19.1645 179.4750 104 E 4.0969 8.3683 114.2467 59.6308 30.2123 180.0065 105 L 4.6357 7.7392 122.6358 52.3392 39.3365 177.0954 106 R 4.5019 7.8719 130.3859 56.5089 35.4979 178.0949 *107 H 4.2503 7.6595 121.3984 60.5128 27.6146 180.4536 108 V 4.0903 7.8360 123.7719 66.5766 31.4868 180.7995 109 M 4.5336 8.1400 121.7192 59.2100 31.1631 180.4267 110 T 4.7514 7.7049 113.2729 64.3601 70.2294 181.2339 111 N 5.1072 7.8344 119.5817 55.8278 39.1779 180.8241 112 L 4.9593 6.9743 117.5202 53.6560 45.8272 180.8623 113 G 3.7789 8.6794 106.9364 47.1210 0.0000 175.5848 114 E 4.0851 8.6729 119.2100 55.7620 28.4049 172.9171 115 K 4.5430 8.3771 130.9467 54.1843 32.1631 175.7596 116 L 4.1309 8.2256 131.9413 54.9181 41.4075 175.1823 117 T 4.0991 8.7675 120.6087 61.2218 69.1070 172.4805 118 D 4.4880 8.8569 124.3185 60.0813 39.6931 179.2104 119 E 4.3165 8.2162 120.9621 61.7976 29.7577 182.4079 120 E 4.4572 8.2191 119.9100 60.9398 29.6334 181.7069 121 V 4.0968 7.7849 120.4166 67.2245 31.5751 183.8272 122 D 4.6967 7.7318 122.6724 58.2005 40.8724 179.9566 123 E 4.6094 7.6272 118.1412 54.7539 28.3051 177.6273 124 M 4.9414 7.3518 124.2332 56.2869 40.8391 177.3658 125 I 4.1005 7.5376 120.8626 59.7942 35.6650 177.8519 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 6 E 8.54 4.34 0.00 2.01 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 2.13 1.88 0.00 7 E 8.54 4.07 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 2.30 1.94 0.00 8 Q 8.28 4.23 0.00 2.05 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.87 0.00 0.00 0.00 0.00 0.00 2.36 1.99 0.00 9 I 7.73 4.12 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 1.57 0.54 0.91 0.00 0.00 10 A 8.04 4.55 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 11 E 7.85 4.19 0.00 2.12 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 2.21 2.18 0.00 *12 F 8.14 4.41 0.00 2.32 2.32 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 13 K 7.81 4.44 0.00 1.83 1.76 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.99 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.39 1.32 7.81 14 E 7.62 4.31 0.00 2.09 1.89 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 2.26 2.20 0.00 15 A 7.52 4.41 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 *16 F 7.86 4.43 0.00 2.36 1.68 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 *43 P 0.00 4.18 0.00 2.11 1.93 0.00 3.71 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 1.84 1.59 0.00 44 T 8.53 4.27 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 1.21 0.00 0.00 45 E 8.46 4.46 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 2.15 1.85 0.00 46 A 8.30 4.16 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 47 E 8.10 4.53 0.00 2.00 1.83 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 2.18 1.86 0.00 48 L 8.07 4.66 0.00 1.63 1.55 0.92 0.77 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 49 Q 8.04 4.30 0.00 1.97 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.66 6.71 0.00 0.00 0.00 0.00 0.00 2.32 1.91 0.00 50 D 8.36 4.44 0.00 2.68 2.66 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 51 M 7.50 3.99 0.00 2.03 1.89 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.11 0.00 52 I 7.73 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 1.16 1.10 0.91 0.00 0.00 *69 L 8.24 4.42 0.00 1.68 1.61 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 0.00 0.00 0.00 0.00 0.00 0.00 70 T 7.68 4.17 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 1.21 0.00 0.00 71 M 8.25 4.17 0.00 1.94 2.09 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.10 0.00 72 M 7.96 4.30 0.00 1.94 2.06 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.10 0.00 73 A 7.84 4.15 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 74 R 7.95 4.26 0.00 1.83 1.94 0.00 3.25 0.00 0.00 3.37 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.25 0.00 75 K 7.45 4.31 0.00 2.01 1.75 0.00 1.77 0.00 0.00 1.74 0.00 0.00 3.01 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.39 1.32 7.81 76 M 7.74 4.54 0.00 2.12 2.01 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.42 0.00 77 K 7.74 4.44 0.00 1.88 1.75 0.00 1.75 0.00 0.00 1.74 0.00 0.00 3.00 0.00 0.00 2.61 0.00 0.00 0.00 0.00 1.39 1.32 7.81 78 D 7.65 4.99 0.00 2.68 2.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 T 7.42 4.60 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 1.21 0.00 0.00 80 D 8.62 4.54 0.00 2.69 2.48 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 0.00 0.00 0.00 81 S 8.43 4.63 0.00 3.73 3.81 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 82 E 8.64 4.35 0.00 1.97 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 2.31 1.94 0.00 83 E 8.22 4.33 0.00 2.06 1.90 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 0.00 2.23 1.94 0.00 84 E 8.24 4.41 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 1.94 0.00 85 I 7.64 4.20 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 1.38 0.54 0.91 0.00 0.00 86 R 7.67 4.44 0.00 1.86 1.87 0.00 3.24 0.00 0.00 3.26 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.51 0.00 87 E 7.88 4.33 0.00 2.01 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 2.24 2.19 0.00 88 A 8.02 4.42 1.30 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 *89 F 7.86 4.30 0.00 2.35 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 0.00 0.00 0.00 0.00 90 R 7.82 4.53 0.00 1.69 1.93 0.00 3.24 0.00 0.00 3.20 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.44 0.00 91 V 7.47 3.72 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 0.82 0.00 0.00 0.93 0.00 0.00 *92 F 7.97 4.43 0.00 2.29 2.19 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 93 D 7.47 4.60 0.00 2.80 2.54 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 94 K 8.67 4.15 0.00 1.77 1.75 0.00 1.72 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.80 0.00 0.00 0.00 0.00 1.36 1.01 7.81 95 D 7.20 4.64 0.00 2.62 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 96 G 8.62 3.95 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 0.00 0.00 0.00 97 N 8.58 4.89 0.00 2.71 2.59 0.00 0.00 6.74 7.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 G 8.51 4.22 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 0.00 *99 Y 7.56 4.35 0.00 2.35 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 0.00 0.00 0.00 100 I 7.98 4.44 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 1.27 0.95 0.91 0.00 0.00 101 S 8.15 3.82 0.00 3.78 3.77 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 0.00 0.00 0.00 102 A 8.30 4.59 1.25 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 0.00 0.00 103 A 8.09 4.13 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 0.00 104 E 8.37 4.10 0.00 1.91 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 2.31 1.87 0.00 105 L 7.74 4.64 0.00 1.66 1.52 0.92 0.72 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 0.00 106 R 7.87 4.50 0.00 1.67 1.87 0.00 3.24 0.00 0.00 3.37 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.05 0.00 *107 H 7.66 4.25 0.00 3.04 3.12 0.00 7.17 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 V 7.84 4.09 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 0.75 0.00 0.00 0.93 0.00 0.00 109 M 8.14 4.53 0.00 2.02 2.10 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.17 0.00 110 T 7.70 4.75 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 1.21 0.00 0.00 111 N 7.83 5.11 0.00 2.87 2.73 0.00 0.00 6.60 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 0.00 112 L 6.97 4.96 0.00 1.54 1.39 0.92 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 113 G 8.68 3.78 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 E 8.67 4.09 0.00 2.00 1.80 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 2.23 1.87 0.00 115 K 8.38 4.54 0.00 1.54 1.67 0.00 1.78 0.00 0.00 1.74 0.00 0.00 2.88 0.00 0.00 2.65 0.00 0.00 0.00 0.00 1.36 1.01 7.81 116 L 8.23 4.13 0.00 1.41 1.51 0.92 0.86 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 0.00 117 T 8.77 4.10 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 1.21 0.00 0.00 118 D 8.86 4.49 0.00 2.68 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 0.00 119 E 8.22 4.32 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 1.94 0.00 120 E 8.22 4.46 0.00 2.06 1.90 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 0.00 2.23 1.94 0.00 121 V 7.78 4.10 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 0.71 0.00 0.00 0.93 0.00 0.00 122 D 7.73 4.70 0.00 2.79 2.63 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 0.00 123 E 7.63 4.61 0.00 2.03 1.80 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 2.22 2.12 0.00 124 M 7.35 4.94 0.00 1.98 1.89 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.09 0.00 125 I 7.54 4.10 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 1.16 1.12 0.91 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.