NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.6580 8.4544 115.4713 53.4805 43.2251 173.7189 2 Y 4.3159 7.0283 121.7863 56.5414 40.5488 170.4771 3 H 5.2773 8.7712 126.5414 54.3271 30.3077 175.9253 4 G 4.0406 8.0897 116.7452 46.2902 0.0000 172.4976 5 D 5.2384 8.2729 121.5394 56.5251 39.1175 179.5985 6 G 3.6418 8.0496 106.2607 45.7158 0.0000 174.4359 7 Q 4.1971 8.9594 120.6857 57.7776 29.2358 178.8932 8 S 4.1998 7.9472 111.2166 60.1914 63.7357 173.9458 9 Y 4.2621 7.6925 123.5405 57.8448 39.6119 175.4804 10 R 4.2310 7.6735 124.4122 54.5573 30.9633 173.4337 11 G 4.1610 5.3800 106.9548 43.6663 0.0000 172.3225 12 T 3.6157 7.9153 112.7690 61.9629 67.8245 175.2769 13 S 4.6433 7.8342 116.3079 56.7138 63.6358 173.0944 14 S 5.2917 8.8121 121.2271 56.9934 63.3420 173.8831 15 T 5.0470 7.5590 109.4536 60.9142 71.5829 173.4394 16 T 4.5316 8.3463 114.6019 60.5368 70.5892 175.9902 17 T 4.0917 9.5240 113.8979 64.7204 67.5529 175.9896 18 T 4.4479 8.1243 108.1944 62.3394 70.2601 174.7574 19 G 3.9295 8.3922 109.3561 45.4733 0.0000 174.2263 20 K 4.2681 8.0690 119.5897 56.1856 33.1295 175.7937 21 K 4.9988 8.3949 122.7262 54.8840 35.0394 175.7462 22 C 4.7090 8.7858 124.2370 56.5846 37.9767 173.5725 23 Q 4.3486 8.8305 124.4482 55.6433 30.2666 175.0467 24 S 4.5838 8.4833 119.7399 58.1993 63.4661 175.3037 25 W 4.7690 9.5623 126.0142 59.2261 28.7338 177.6863 26 S 4.3805 7.9408 114.0785 60.4785 63.2087 174.7969 27 S 4.3327 7.7386 113.8557 58.8622 62.4893 173.9610 28 M 5.4404 8.0460 116.3379 57.5703 35.0963 176.1285 29 T 3.9853 8.0754 115.6308 64.7472 67.7300 173.8929 30 P 4.4137 0.0000 0.0000 65.5977 31.9409 176.3526 31 H 4.8364 8.1267 115.4923 54.0671 32.9495 173.3866 32 R 4.6415 8.3553 125.1855 55.7316 28.4380 176.3790 33 H 4.4852 7.6782 117.6582 55.2556 30.7590 177.3615 34 Q 4.4491 8.3901 121.3443 56.7000 29.7648 175.6831 35 K 4.8094 8.1978 111.6228 54.8435 32.3593 175.7066 *37 T 4.2528 7.2667 109.6786 60.6771 70.5185 173.9336 38 P 4.6010 0.0000 0.0000 65.0184 31.6011 178.5183 39 E 3.8752 8.1126 118.2182 59.2840 29.9307 177.3545 40 N 4.2995 7.8545 114.8720 56.0057 38.9942 175.4052 41 Y 4.5996 9.5683 115.4951 54.8706 38.3475 173.9865 42 P 4.8885 0.0000 0.0000 65.4958 31.7843 178.5768 43 N 4.6431 8.1280 112.9491 52.5344 38.1792 174.2825 44 A 4.7158 7.6132 121.2177 49.9828 21.3967 178.7414 45 G 3.9192 8.4831 112.2554 45.9788 0.0000 173.6453 46 L 4.1722 7.5809 128.0773 53.6003 40.9994 175.4376 47 T 4.5857 7.6647 111.8166 61.7057 73.5763 177.4135 48 M 3.1381 7.2884 117.9939 55.2474 35.3234 178.1010 49 N 5.0656 7.7881 113.0209 51.3829 37.8848 173.7481 50 Y 4.8832 6.7393 114.8837 58.2788 38.9383 175.0120 51 C 4.4263 9.5395 120.9583 58.2630 39.3095 173.5329 52 R 4.5743 9.5924 121.8106 56.2481 35.2468 174.3072 53 N 5.3370 8.2255 117.4307 52.7104 38.8651 172.1340 54 P 4.2936 0.0000 0.0000 63.5406 32.4895 177.0292 55 D 4.9248 7.8000 118.4403 51.4650 41.3370 176.8581 56 A 5.3349 8.2680 121.1423 51.7740 17.8683 177.5232 57 D 4.6179 8.7505 120.4761 55.5090 42.2830 176.6333 58 K 4.0100 9.0044 121.0843 59.3314 32.1338 177.7252 *60 G 4.3828 7.5276 103.8527 44.0374 0.0000 170.3350 61 P 4.6696 0.0000 0.0000 63.0408 32.2805 175.8344 62 W 5.1289 10.4318 121.0520 55.1394 31.9345 171.5465 63 C 3.8543 8.8177 112.9338 54.3026 44.7499 172.5980 64 F 5.0217 7.9997 118.1624 56.6786 40.5266 175.8045 65 T 4.5870 10.2902 120.3818 63.3197 69.8641 175.3645 66 T 4.3194 8.2102 117.2634 62.8160 68.1948 173.8101 67 D 4.7708 7.8698 121.2494 52.7038 41.7422 174.9247 68 P 4.2651 0.0000 0.0000 65.2822 31.6002 177.6682 69 S 4.1859 8.4138 112.2979 59.5240 62.5058 173.6143 70 V 4.1344 7.7382 120.1763 60.4937 31.1299 174.5843 71 R 3.6714 8.0255 127.5725 58.9420 30.3477 177.4687 72 W 5.5977 7.4058 114.6320 54.3993 31.7031 173.6974 73 E 3.0356 8.3602 115.4482 55.2523 31.0761 175.9499 74 Y 4.7595 7.2490 117.7772 58.8584 38.5949 176.3506 75 C 4.8950 8.4807 117.6375 55.3613 43.2790 174.7025 76 N 4.6634 8.6471 123.0462 51.9031 37.2625 173.3661 77 L 4.8275 7.9071 122.8311 52.8559 43.3701 176.9062 78 K 3.9710 8.3672 121.9411 55.8531 32.8495 176.8340 79 K 4.0469 7.8405 124.5795 56.5581 32.9512 177.8595 80 C 4.4685 9.1652 117.1777 57.6807 42.4579 174.3455 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 1 C 8.45 4.66 0.00 3.16 3.36 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 2 Y 7.03 4.32 0.00 2.83 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 H 8.77 5.28 0.00 3.20 3.28 0.00 6.05 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 G 8.09 4.04 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 0.00 0.00 0.00 5 D 8.27 5.24 0.00 3.25 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 6 G 8.05 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 0.00 0.00 0.00 7 Q 8.96 4.20 0.00 2.12 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.00 6.77 0.00 0.00 0.00 0.00 0.00 2.66 2.65 0.00 8 S 7.95 4.20 0.00 4.03 4.04 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 9 Y 7.69 4.26 0.00 2.91 2.97 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 10 R 7.67 4.23 0.00 1.57 1.58 0.00 3.33 0.00 0.00 3.11 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.46 0.00 11 G 5.38 4.16 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 0.00 0.00 0.00 12 T 7.92 3.62 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 1.17 0.00 0.00 13 S 7.83 4.64 0.00 4.06 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 S 8.81 5.29 0.00 4.23 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 15 T 7.56 5.05 4.25 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 1.23 0.00 0.00 16 T 8.35 4.53 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 1.17 0.00 0.00 17 T 9.52 4.09 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 1.25 0.00 0.00 18 T 8.12 4.45 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 1.20 0.00 0.00 19 G 8.39 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 20 K 8.07 4.27 0.00 1.66 1.72 0.00 1.62 0.00 0.00 1.55 0.00 0.00 2.78 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.35 1.85 7.81 21 K 8.39 5.00 0.00 1.80 1.61 0.00 1.69 0.00 0.00 1.79 0.00 0.00 2.80 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.36 1.41 7.81 22 C 8.79 4.71 0.00 2.88 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 23 Q 8.83 4.35 0.00 2.18 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 7.00 0.00 0.00 0.00 0.00 0.00 2.40 2.37 0.00 24 S 8.48 4.58 0.00 3.93 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 25 W 9.56 4.77 0.00 3.11 2.93 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 26 S 7.94 4.38 0.00 4.02 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 27 S 7.74 4.33 0.00 3.87 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 28 M 8.05 5.44 0.00 1.99 1.99 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.46 0.00 29 T 8.08 3.99 4.25 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 1.22 0.00 0.00 30 P 0.00 4.41 0.00 2.49 2.19 0.00 3.96 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 2.28 2.03 0.00 31 H 8.13 4.84 0.00 3.10 3.22 0.00 5.63 0.00 0.00 0.00 0.00 6.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 R 8.36 4.64 0.00 1.76 1.85 0.00 3.23 0.00 0.00 3.27 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.58 0.00 33 H 7.68 4.49 0.00 3.01 1.88 0.00 5.61 0.00 0.00 0.00 0.00 6.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 Q 8.39 4.45 0.00 1.99 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 7.45 0.00 0.00 0.00 0.00 0.00 2.27 2.44 0.00 35 K 8.20 4.81 0.00 2.17 1.78 0.00 1.98 0.00 0.00 1.88 0.00 0.00 3.09 0.00 0.00 3.62 0.00 0.00 0.00 0.00 1.07 1.62 7.81 *37 T 7.27 4.25 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 38 P 0.00 4.60 0.00 2.10 2.12 0.00 4.15 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.10 0.00 39 E 8.11 3.88 0.00 1.91 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 2.26 2.31 0.00 40 N 7.85 4.30 0.00 3.18 2.82 0.00 0.00 6.95 7.12 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 41 Y 9.57 4.60 0.00 2.91 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 42 P 0.00 4.89 0.00 2.14 2.15 0.00 3.27 0.00 0.00 4.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.89 0.00 43 N 8.13 4.64 0.00 2.72 2.87 0.00 0.00 6.62 7.35 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 44 A 7.61 4.72 1.11 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 0.00 0.00 45 G 8.48 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 46 L 7.58 4.17 0.00 1.57 1.37 0.49 0.56 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 47 T 7.66 4.59 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 1.30 0.00 0.00 48 M 7.29 3.14 0.00 1.24 0.99 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.39 2.27 0.00 49 N 7.79 5.07 0.00 2.77 2.69 0.00 0.00 6.75 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 Y 6.74 4.88 0.00 3.17 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 51 C 9.54 4.43 0.00 2.91 3.12 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 52 R 9.59 4.57 0.00 2.28 1.83 0.00 3.43 0.00 0.00 3.36 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.36 2.17 0.00 53 N 8.23 5.34 0.00 2.79 2.72 0.00 0.00 6.94 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 54 P 0.00 4.29 0.00 1.28 1.73 0.00 3.68 0.00 0.00 3.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.88 0.00 55 D 7.80 4.92 0.00 2.88 2.78 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 56 A 8.27 5.33 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 57 D 8.75 4.62 0.00 2.69 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 58 K 9.00 4.01 0.00 2.16 1.95 0.00 1.91 0.00 0.00 1.81 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.62 1.59 7.81 *60 G 7.53 4.38 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 0.00 0.00 0.00 61 P 0.00 4.67 0.00 2.06 2.06 0.00 3.13 0.00 0.00 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.99 0.00 62 W 10.43 5.13 0.00 3.82 3.23 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 63 C 8.82 3.85 0.00 2.26 2.78 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 64 F 8.00 5.02 0.00 3.02 3.07 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 0.00 0.00 0.00 0.00 65 T 10.29 4.59 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 1.26 0.00 0.00 66 T 8.21 4.32 4.25 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 1.22 0.00 0.00 67 D 7.87 4.77 0.00 2.79 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 68 P 0.00 4.27 0.00 2.08 2.10 0.00 3.74 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.09 0.00 69 S 8.41 4.19 0.00 3.85 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 70 V 7.74 4.13 2.05 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 0.81 0.00 0.00 0.94 0.00 0.00 71 R 8.03 3.67 0.00 2.10 2.09 0.00 3.47 0.00 0.00 3.78 7.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 1.97 0.00 72 W 7.41 5.60 0.00 3.54 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 73 E 8.36 3.04 0.00 1.50 1.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.87 1.92 0.00 74 Y 7.25 4.76 0.00 3.00 2.92 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 75 C 8.48 4.89 0.00 3.31 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.65 4.66 0.00 2.69 2.76 0.00 0.00 6.85 7.78 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 77 L 7.91 4.83 0.00 1.81 1.57 0.12 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 78 K 8.37 3.97 0.00 1.70 1.72 0.00 1.77 0.00 0.00 1.65 0.00 0.00 2.92 0.00 0.00 3.04 0.00 0.00 0.00 0.00 1.32 1.35 7.81 79 K 7.84 4.05 0.00 1.50 1.63 0.00 1.50 0.00 0.00 1.51 0.00 0.00 2.98 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 0.21 7.81 80 C 9.17 4.47 0.00 3.17 3.06 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 * Residues marked with a * may have inaccurate shift predictions.