NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.4180 8.1227 122.4626 52.0458 20.8956 175.2574 3 S 4.8712 8.2834 114.3199 56.3271 66.0131 170.9108 4 A 5.0295 9.6873 128.5781 50.5922 23.4465 174.1008 5 I 4.7725 8.3061 120.6636 59.6915 39.3048 175.3106 6 V 4.5340 9.0092 126.8690 61.0486 34.3422 173.9562 7 L 4.9816 8.6908 128.1785 53.2406 43.5098 175.3591 8 I 4.9423 9.0054 125.2405 59.5477 40.2758 174.2379 9 N 5.4641 9.1219 124.3510 51.9056 40.6951 174.6213 10 T 4.9911 8.6224 113.8759 59.7640 71.6746 174.1332 11 D 4.6117 9.0592 121.9667 54.3317 42.1624 176.5593 12 A 4.1630 8.4625 124.5761 53.6768 18.8295 178.2932 13 G 3.9178 8.6200 109.7783 46.1086 0.0000 174.7765 14 G 3.9859 7.8910 105.7726 44.6091 0.0000 175.7391 15 E 4.0545 7.9582 120.3878 59.5661 29.6737 178.7683 16 D 4.3412 8.0140 119.3927 56.9224 41.0409 178.1032 17 E 3.9603 8.1418 119.3797 59.3665 29.7635 178.8863 18 V 3.6163 7.8777 118.2811 65.8721 31.6875 177.6418 19 F 4.1297 8.3716 120.4011 61.4795 39.0002 176.9603 20 E 3.9192 8.3108 116.8898 59.3767 29.4463 179.2252 21 R 4.0517 7.8500 117.5862 59.3308 29.9367 179.1220 22 L 4.1084 7.7394 117.7206 57.5530 41.6956 179.4937 23 K 3.9825 7.4721 117.2694 58.4384 33.7889 178.0085 24 S 4.3389 7.0666 115.5259 56.8947 60.9072 173.4928 *26 S 4.4463 7.8523 122.5957 59.3933 65.1273 176.0336 27 E 3.8497 7.5547 118.2213 58.0403 30.3366 176.8518 28 V 4.5297 6.9603 120.6465 62.0982 30.9328 175.7318 29 T 4.2920 8.5971 119.5862 63.5067 69.8890 175.0059 30 E 4.9057 7.9464 120.7763 55.0007 34.2596 174.5315 31 V 5.0359 7.9470 121.5085 61.0160 34.4852 173.3146 32 H 5.1273 9.4148 120.0392 54.4334 33.4591 172.4790 33 V 4.5990 8.3037 121.7849 61.9266 32.7759 175.2915 34 V 4.5404 8.4805 119.2712 59.7075 35.8259 174.7028 35 Y 4.3674 8.9677 120.7742 56.6639 38.5316 176.4517 36 G 3.7810 8.6663 111.6496 44.5156 0.0000 173.7053 37 V 3.4910 8.0174 119.3949 63.6152 31.5105 175.3406 38 Y 5.0149 6.8784 117.6380 56.4629 40.8211 174.6490 39 D 4.8728 9.1639 120.4616 55.4175 43.5591 176.8720 40 I 5.1501 7.7206 117.6297 59.3379 41.4743 174.6375 41 V 4.8750 8.8768 125.8812 61.2494 34.0533 174.7228 42 V 5.0174 8.7092 120.3551 59.4481 35.8761 174.2373 43 K 4.9429 8.6834 125.2155 54.8174 34.3834 175.0467 44 V 5.0020 8.8411 127.1656 61.1352 34.5987 173.9193 45 E 5.1750 9.0931 126.0958 54.5866 32.3542 175.0692 46 A 4.7333 8.8583 125.1482 50.1422 22.2015 176.0752 47 D 4.6121 8.8519 118.7019 56.5163 42.6440 176.4299 48 S 4.3810 7.1598 116.5586 58.1552 67.6449 176.0857 *50 D 4.5672 9.0157 118.2564 54.1431 42.4436 177.3954 51 K 4.0966 7.8887 118.1736 58.8179 32.0146 179.1065 52 L 3.9994 8.0987 120.9173 58.1536 42.0866 178.8330 53 K 3.8984 8.0989 118.9481 59.7415 32.0229 178.0027 54 D 4.3380 8.1074 117.9205 57.1514 41.1688 177.9964 55 F 4.1019 8.4022 121.2620 61.2163 39.4027 177.3228 56 V 3.4139 8.3605 118.1960 66.2533 31.1343 178.1979 57 T 3.8561 7.7263 113.9388 66.4152 68.6305 176.1934 58 N 4.6624 8.1073 115.1648 54.5641 39.1969 175.4619 59 T 4.2739 7.3360 114.6458 64.7800 70.8383 176.1658 60 I 3.4742 7.2228 120.6807 64.7624 37.4299 178.7106 61 R 4.1731 7.8567 115.7333 57.2670 29.8650 177.2520 62 K 4.4219 7.2765 116.6095 55.7658 33.1598 176.7146 63 L 4.0706 7.5066 120.5433 53.7773 42.1062 174.9339 64 P 4.1382 0.0000 0.0000 64.4611 31.8588 176.9020 65 K 4.6094 8.8359 119.3468 57.1641 29.6459 175.8761 66 V 4.0436 7.3173 119.9872 62.8434 31.5360 175.1742 67 R 4.3695 8.7890 128.3908 58.2826 30.6980 176.5327 68 S 4.9614 7.8655 113.4572 56.9736 67.6481 172.8539 69 T 4.9905 8.4595 111.6652 59.9717 71.8933 173.3276 70 L 4.5228 8.7901 125.7880 53.9141 44.2863 175.7461 71 T 4.5905 8.0731 123.6161 62.3245 71.1659 173.6869 *73 I 3.9632 8.0676 121.5098 61.7876 38.1748 175.9698 74 I 4.0500 8.3441 128.1923 60.7626 38.2210 175.9986 75 V 3.7860 8.3326 126.7711 62.3046 32.3943 174.9409 76 E 4.1820 8.7302 129.8771 57.5625 30.0215 176.8614 77 G 4.0179 9.5465 114.2109 45.3809 0.0000 173.0978 78 K 4.6929 7.8173 117.6965 54.8341 32.7947 176.6946 79 S 4.5685 7.6687 111.5640 56.6274 65.8388 172.5231 80 L 4.5376 8.4137 128.3347 53.3572 44.5669 175.0647 81 V 4.2739 8.2478 125.6843 60.6648 32.8314 175.2556 82 K 4.1731 8.6574 125.8033 56.8190 31.8534 177.0055 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 2 A 8.12 4.42 1.27 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 0.00 0.00 3 S 8.28 4.87 0.00 3.92 3.64 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 4 A 9.69 5.03 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 5 I 8.31 4.77 1.85 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 1.22 0.92 0.93 0.00 0.00 6 V 9.01 4.53 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 0.96 0.00 0.00 0.96 0.00 0.00 7 L 8.69 4.98 0.00 1.08 0.68 0.25 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.00 0.00 0.00 0.00 0.00 0.00 8 I 9.01 4.94 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 1.23 0.79 0.94 0.00 0.00 9 N 9.12 5.46 0.00 2.69 2.75 0.00 0.00 6.37 6.78 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 10 T 8.62 4.99 4.36 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 1.24 0.00 0.00 11 D 9.06 4.61 0.00 2.57 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.46 4.16 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 13 G 8.62 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 0.00 0.00 0.00 14 G 7.89 3.99 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 0.00 0.00 0.00 0.00 0.00 0.00 15 E 7.96 4.05 0.00 2.16 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 2.32 2.28 0.00 16 D 8.01 4.34 0.00 2.71 2.76 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 17 E 8.14 3.96 0.00 2.05 2.17 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 2.40 2.39 0.00 18 V 7.88 3.62 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 0.96 0.00 0.00 0.97 0.00 0.00 19 F 8.37 4.13 0.00 3.22 3.26 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 20 E 8.31 3.92 0.00 2.16 2.03 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 2.78 2.59 0.00 21 R 7.85 4.05 0.00 2.01 1.96 0.00 3.28 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.81 0.00 22 L 7.74 4.11 0.00 1.64 1.67 0.94 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 23 K 7.47 3.98 0.00 1.58 1.42 0.00 0.96 0.00 0.00 1.76 0.00 0.00 3.05 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.40 1.29 7.81 24 S 7.07 4.34 0.00 4.02 3.90 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 0.00 0.00 0.00 *26 S 7.85 4.45 0.00 3.83 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 27 E 7.55 3.85 0.00 1.16 1.17 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 1.68 1.97 0.00 28 V 6.96 4.53 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 0.78 0.00 0.00 1.08 0.00 0.00 29 T 8.60 4.29 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 1.16 0.00 0.00 30 E 7.95 4.91 0.00 1.91 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 0.00 2.35 2.33 0.00 31 V 7.95 5.04 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 0.37 0.00 0.00 0.95 0.00 0.00 32 H 9.41 5.13 0.00 3.16 3.21 0.00 5.80 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 V 8.30 4.60 1.81 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 0.66 0.00 0.00 0.70 0.00 0.00 34 V 8.48 4.54 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 0.78 0.00 0.00 1.08 0.00 0.00 35 Y 8.97 4.37 0.00 2.96 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 36 G 8.67 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 37 V 8.02 3.49 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 0.12 0.00 0.00 0.50 0.00 0.00 38 Y 6.88 5.01 0.00 3.21 2.90 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 0.00 0.00 0.00 39 D 9.16 4.87 0.00 2.76 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 40 I 7.72 5.15 1.93 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.73 1.06 0.00 0.00 41 V 8.88 4.88 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 1.00 0.00 0.00 0.98 0.00 0.00 42 V 8.71 5.02 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 0.65 0.00 0.00 1.04 0.00 0.00 43 K 8.68 4.94 0.00 1.86 1.66 0.00 1.58 0.00 0.00 1.69 0.00 0.00 2.84 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.34 1.36 7.81 44 V 8.84 5.00 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 0.91 0.00 0.00 1.08 0.00 0.00 45 E 9.09 5.17 0.00 1.72 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 0.00 2.18 2.33 0.00 46 A 8.86 4.73 1.15 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 47 D 8.85 4.61 0.00 2.66 2.72 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 48 S 7.16 4.38 0.00 3.95 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 *50 D 9.02 4.57 0.00 2.84 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 51 K 7.89 4.10 0.00 1.98 1.85 0.00 1.66 0.00 0.00 1.56 0.00 0.00 2.94 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.47 1.44 7.81 52 L 8.10 4.00 0.00 1.77 1.69 0.99 0.40 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 53 K 8.10 3.90 0.00 1.92 1.97 0.00 1.66 0.00 0.00 1.75 0.00 0.00 2.99 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.52 1.58 7.81 54 D 8.11 4.34 0.00 2.99 2.84 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 55 F 8.40 4.10 0.00 3.27 3.21 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 56 V 8.36 3.41 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 1.03 0.00 0.00 1.05 0.00 0.00 57 T 7.73 3.86 4.32 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 1.19 0.00 0.00 58 N 8.11 4.66 0.00 2.90 2.83 0.00 0.00 6.96 8.01 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 59 T 7.34 4.27 3.49 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 0.00 0.00 0.00 1.04 0.00 0.00 60 I 7.22 3.47 1.79 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 1.12 0.28 0.84 0.00 0.00 61 R 7.86 4.17 0.00 2.00 1.93 0.00 3.10 0.00 0.00 3.28 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.60 0.00 62 K 7.28 4.42 0.00 1.74 1.78 0.00 1.68 0.00 0.00 1.68 0.00 0.00 2.94 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.35 1.52 7.81 63 L 7.51 4.07 0.00 1.80 1.56 0.88 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 64 P 0.00 4.14 0.00 2.03 2.00 0.00 3.72 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 2.02 2.12 0.00 65 K 8.84 4.61 0.00 2.01 2.00 0.00 2.07 0.00 0.00 1.71 0.00 0.00 2.87 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.55 1.37 7.81 66 V 7.32 4.04 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 0.70 0.00 0.00 0.92 0.00 0.00 67 R 8.79 4.37 0.00 1.87 2.13 0.00 3.28 0.00 0.00 3.23 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.61 0.00 68 S 7.87 4.96 0.00 3.80 3.71 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 69 T 8.46 4.99 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 1.19 0.00 0.00 70 L 8.79 4.52 0.00 1.64 1.36 0.90 0.57 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 71 T 8.07 4.59 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 1.22 0.00 0.00 *73 I 8.07 3.96 1.87 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 1.34 0.75 0.91 0.00 0.00 74 I 8.34 4.05 2.01 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 1.11 0.46 0.91 0.00 0.00 75 V 8.33 3.79 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 0.93 0.00 0.00 0.93 0.00 0.00 76 E 8.73 4.18 0.00 1.96 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 2.29 2.30 0.00 77 G 9.55 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 0.00 0.00 0.00 78 K 7.82 4.69 0.00 1.70 1.72 0.00 1.69 0.00 0.00 1.63 0.00 0.00 2.76 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.36 1.49 7.81 79 S 7.67 4.57 0.00 3.76 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 80 L 8.41 4.54 0.00 1.55 1.47 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 81 V 8.25 4.27 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 0.90 0.00 0.00 0.93 0.00 0.00 82 K 8.66 4.17 0.00 1.79 1.72 0.00 1.83 0.00 0.00 1.75 0.00 0.00 3.02 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.45 1.44 7.81 * Residues marked with a * may have inaccurate shift predictions.