NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 D 4.7155 8.3649 120.3504 52.5450 41.1832 175.1190 3 W 4.2539 8.3584 119.4044 56.3302 29.9658 173.0668 4 E 4.2532 9.0416 122.6476 56.4961 30.9333 175.3503 5 E 5.1361 8.7733 123.1999 54.9157 31.6926 175.4937 6 R 4.6443 8.9444 126.5020 54.8848 33.1798 175.1041 7 E 4.7212 8.2519 118.6487 54.7300 33.3593 175.6361 8 N 3.9573 8.3859 116.2182 54.0853 36.6348 171.2177 9 P 4.5137 0.0000 0.0000 60.5567 33.5826 176.5259 10 K 4.2263 8.1937 120.7967 56.8104 32.6845 175.9511 11 R 4.9712 8.6070 120.6374 55.4616 33.3501 173.4787 12 L 5.2219 9.1447 121.1118 53.9863 43.7675 176.0458 13 V 5.3615 9.4045 123.0817 61.4401 35.4053 173.9757 14 K 4.4584 8.7970 126.7151 55.1406 35.7772 174.1891 15 T 5.0530 7.9281 116.3539 59.9003 71.0572 173.2448 16 F 4.5817 9.5057 123.6473 55.5237 41.7287 174.3761 17 A 5.1619 8.0569 124.3785 50.5389 21.4328 175.5829 18 F 4.8104 8.6095 117.5113 55.1782 43.7248 174.1166 19 P 4.3965 0.0000 0.0000 64.5706 32.0585 175.4410 20 N 3.1400 7.0058 114.9370 50.6670 39.4281 173.7664 21 F 4.0796 8.2245 118.0150 61.1855 39.8298 178.4062 22 R 3.8770 8.0477 115.3154 59.6729 29.0507 178.5472 23 E 3.9372 8.7352 119.2531 58.5374 29.3172 179.2436 24 A 2.5800 7.0710 120.5257 54.5523 18.5306 179.2624 25 L 3.5731 7.2619 118.8683 58.0653 41.8986 178.7863 26 D 4.2434 7.8481 118.9142 57.3355 40.7700 178.6435 27 F 4.0428 7.7973 120.7553 61.1977 39.3133 176.9058 28 A 3.7747 7.9860 120.4494 55.2882 18.0008 179.4065 29 N 4.2197 8.0623 114.9132 56.3433 38.5961 177.9178 30 R 3.7989 7.3928 119.7876 59.0650 30.0877 179.2408 31 V 3.5846 7.3907 118.3010 65.7438 31.4251 178.3460 32 G 3.5376 8.2608 105.7700 47.6656 0.0000 175.5403 33 A 3.9706 8.1621 123.3402 54.7404 18.4026 179.4314 34 L 3.8705 7.8852 118.5223 58.2592 42.1616 179.0732 35 A 4.3133 8.1420 122.0242 54.8028 18.1161 179.5219 36 E 3.9704 8.1819 116.1156 59.6083 29.6016 179.5087 37 R 4.0579 7.8932 117.2373 59.0956 30.2427 178.4134 38 E 4.0757 8.1621 116.4085 56.0464 30.1286 175.8632 39 N 4.1067 8.0124 116.4214 54.2596 37.6041 173.6235 40 H 4.7453 7.7051 115.3862 54.7417 33.0937 170.9957 41 H 4.9730 8.5344 123.7419 53.4086 30.8843 172.2091 42 P 4.2675 0.0000 0.0000 61.4697 33.7623 174.1900 43 R 4.4774 8.2620 119.8520 54.5580 31.9144 174.4409 44 L 5.2696 8.4964 125.9667 53.2328 44.3572 175.8500 45 T 4.6061 8.9173 120.1267 61.8086 71.2197 173.0888 46 V 4.9457 8.4486 126.6766 61.0574 34.0203 174.3299 47 E 4.9608 9.0142 124.2116 54.5484 32.7622 173.9477 48 W 4.5230 9.1360 128.9307 59.2432 30.8997 175.8665 49 G 4.3253 9.0592 112.9309 45.8207 0.0000 172.4022 50 R 5.2275 7.7817 117.9290 55.3038 34.3885 173.6858 51 V 5.0304 9.2359 124.9466 61.6071 34.7871 174.0323 52 T 5.1155 9.1275 125.1744 61.9517 70.9515 173.6049 53 V 4.7659 9.0458 126.5061 61.1241 34.4780 173.9698 54 E 5.4970 8.8985 126.7839 54.4692 33.0045 174.6911 55 W 5.3660 9.3475 125.0105 54.7825 31.9161 174.8208 56 W 5.2478 8.5801 119.0996 56.2732 30.4766 173.9239 57 T 4.4409 9.2298 119.1239 62.7124 68.6470 175.5949 58 H 4.3186 9.1747 125.1038 58.9551 29.0010 178.1633 59 S 3.9945 8.3134 111.8818 60.4757 61.3695 174.6105 60 A 4.4879 7.8403 122.1456 51.0250 20.0684 177.6236 61 G 4.2087 8.8323 103.3895 45.8811 0.0000 173.9150 62 G 4.0764 7.3896 107.6446 45.0268 0.0000 172.7522 63 V 4.5931 8.4014 119.3848 62.1418 32.6617 175.9355 64 T 4.7675 9.1316 115.9590 58.6715 72.0011 174.1282 65 E 3.8204 8.8335 121.4673 59.6759 29.2414 178.7447 66 K 3.7562 7.9110 118.7692 59.2897 32.1620 178.4113 67 D 4.1585 8.1324 119.5108 57.2664 40.8124 178.8432 68 R 3.7192 7.7257 118.1225 58.9899 30.0196 178.6129 69 E 3.7481 7.6264 119.0569 59.4819 29.6016 178.7910 70 M 3.4275 7.4618 118.4160 57.7854 31.6084 178.6441 71 A 2.9485 6.9407 120.9187 54.8389 18.3319 179.9626 72 R 3.9543 7.4280 116.0612 59.3587 29.8755 179.3497 73 L 4.0543 7.7768 118.1216 57.8207 41.9264 179.4344 74 T 4.1904 8.1026 116.0159 66.9175 68.5265 176.4721 75 D 4.8251 8.6915 120.6529 57.4920 40.6433 178.6961 76 A 4.1467 8.0688 120.4966 55.0518 18.3629 179.1672 77 L 4.1368 7.6614 116.5585 57.9942 41.6779 179.0023 78 L 4.0001 8.0310 120.6921 58.2376 41.9951 177.6927 *79 Q 4.1415 7.8544 119.8804 55.2249 28.7519 176.9895 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 D 8.36 4.72 0.00 2.85 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 3 W 8.36 4.25 0.00 3.30 3.35 0.00 0.00 0.00 0.00 0.00 0.00 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 E 9.04 4.25 0.00 2.11 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 2.31 2.19 0.00 5 E 8.77 5.14 0.00 2.02 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 2.21 2.36 0.00 6 R 8.94 4.64 0.00 1.78 1.80 0.00 3.13 0.00 0.00 3.16 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.63 0.00 7 E 8.25 4.72 0.00 1.87 1.79 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 2.18 2.18 0.00 8 N 8.39 3.96 0.00 2.72 2.71 0.00 0.00 6.96 7.69 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 9 P 0.00 4.51 0.00 1.79 1.76 0.00 3.30 0.00 0.00 3.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.71 1.00 0.00 10 K 8.19 4.23 0.00 1.72 1.77 0.00 1.85 0.00 0.00 2.01 0.00 0.00 3.07 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.69 7.81 11 R 8.61 4.97 0.00 2.33 1.89 0.00 2.72 0.00 0.00 2.47 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.64 0.00 12 L 9.14 5.22 0.00 1.92 1.99 0.89 1.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 13 V 9.40 5.36 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 1.04 0.00 0.00 1.07 0.00 0.00 14 K 8.80 4.46 0.00 0.79 0.74 0.00 0.61 0.00 0.00 0.65 0.00 0.00 2.13 0.00 0.00 2.18 0.00 0.00 0.00 0.00 0.30 0.48 7.81 15 T 7.93 5.05 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 1.16 0.00 0.00 16 F 9.51 4.58 0.00 2.91 2.47 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.06 5.16 1.03 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 18 F 8.61 4.81 0.00 2.95 2.77 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 19 P 0.00 4.40 0.00 2.15 2.15 0.00 3.95 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 1.95 0.00 20 N 7.01 3.14 0.00 2.43 2.56 0.00 0.00 5.86 8.12 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 21 F 8.22 4.08 0.00 3.45 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 22 R 8.05 3.88 0.00 2.08 2.29 0.00 3.03 0.00 0.00 3.39 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.69 0.00 23 E 8.74 3.94 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 2.29 2.32 0.00 24 A 7.07 2.58 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.26 3.57 0.00 1.03 1.47 0.79 1.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 26 D 7.85 4.24 0.00 2.76 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 27 F 7.80 4.04 0.00 2.88 2.82 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 28 A 7.99 3.77 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 29 N 8.06 4.22 0.00 2.84 2.80 0.00 0.00 6.98 7.14 0.00 0.00 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 R 7.39 3.80 0.00 1.61 1.82 0.00 3.14 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.74 0.00 31 V 7.39 3.58 1.95 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 1.03 0.00 0.00 0.22 0.00 0.00 32 G 8.26 3.54 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 0.00 0.00 0.00 33 A 8.16 3.97 1.33 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 0.00 0.00 34 L 7.89 3.87 0.00 1.79 1.95 0.87 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 35 A 8.14 4.31 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 0.00 0.00 36 E 8.18 3.97 0.00 2.08 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 2.37 2.53 0.00 37 R 7.89 4.06 0.00 1.90 1.97 0.00 3.30 0.00 0.00 3.21 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.79 0.00 38 E 8.16 4.08 0.00 1.94 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 2.38 2.33 0.00 39 N 8.01 4.11 0.00 2.82 2.84 0.00 0.00 6.84 8.05 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 40 H 7.71 4.75 0.00 3.10 3.02 0.00 5.87 0.00 0.00 0.00 0.00 6.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 H 8.53 4.97 0.00 2.96 3.07 0.00 5.94 0.00 0.00 0.00 0.00 6.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 4.27 0.00 1.13 0.49 0.00 3.58 0.00 0.00 3.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.34 0.00 43 R 8.26 4.48 0.00 1.97 2.01 0.00 3.18 0.00 0.00 3.44 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.63 0.00 44 L 8.50 5.27 0.00 1.48 1.50 0.80 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.29 0.00 0.00 0.00 0.00 0.00 0.00 45 T 8.92 4.61 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 1.27 0.00 0.00 46 V 8.45 4.95 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 0.48 0.00 0.00 0.87 0.00 0.00 47 E 9.01 4.96 0.00 2.36 2.15 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 2.49 2.40 0.00 48 W 9.14 4.52 0.00 3.57 3.18 0.00 0.00 0.00 0.00 0.00 0.00 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 G 9.06 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 0.00 0.00 0.00 0.00 50 R 7.78 5.23 0.00 1.95 1.81 0.00 3.04 0.00 0.00 3.11 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.73 0.00 51 V 9.24 5.03 2.53 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 1.07 0.00 0.00 1.01 0.00 0.00 52 T 9.13 5.12 4.31 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 1.27 0.00 0.00 53 V 9.05 4.77 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 0.89 0.00 0.00 1.22 0.00 0.00 54 E 8.90 5.50 0.00 2.23 2.18 0.00 0.00 0.00 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 2.38 0.00 55 W 9.35 5.37 0.00 3.26 3.20 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 56 W 8.58 5.25 0.00 3.36 3.22 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 57 T 9.23 4.44 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 58 H 9.17 4.32 0.00 3.21 3.43 0.00 5.83 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 S 8.31 3.99 0.00 4.01 4.06 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 0.00 0.00 0.00 0.00 60 A 7.84 4.49 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 61 G 8.83 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 0.00 0.00 0.00 0.00 62 G 7.39 4.08 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 0.00 0.00 0.00 63 V 8.40 4.59 2.15 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 0.92 0.00 0.00 1.10 0.00 0.00 64 T 9.13 4.77 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 1.26 0.00 0.00 65 E 8.83 3.82 0.00 2.06 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 2.38 0.00 66 K 7.91 3.76 0.00 1.68 1.49 0.00 1.60 0.00 0.00 1.43 0.00 0.00 2.94 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.10 1.30 7.81 67 D 8.13 4.16 0.00 2.88 2.79 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 68 R 7.73 3.72 0.00 1.88 1.86 0.00 3.24 0.00 0.00 3.23 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.63 0.00 69 E 7.63 3.75 0.00 1.85 1.86 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 2.10 2.21 0.00 70 M 7.46 3.43 0.00 0.51 0.57 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 2.35 0.00 71 A 6.94 2.95 -0.05 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 0.00 0.00 72 R 7.43 3.95 0.00 1.92 1.96 0.00 3.07 0.00 0.00 3.14 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.69 0.00 73 L 7.78 4.05 0.00 1.61 1.67 0.79 0.76 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 74 T 8.10 4.19 5.08 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 1.66 0.00 0.00 75 D 8.69 4.83 0.00 3.13 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 76 A 8.07 4.15 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 77 L 7.66 4.14 0.00 2.01 1.92 0.69 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 0.00 0.00 0.00 0.00 0.00 0.00 78 L 8.03 4.00 0.00 1.89 1.78 1.15 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 *79 Q 7.85 4.14 0.00 1.82 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.65 0.00 0.00 0.00 0.00 0.00 2.18 2.42 0.00 * Residues marked with a * may have inaccurate shift predictions.