NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 S 4.4613 8.3349 117.0973 57.7060 63.0771 172.8964 4 E 4.0065 8.5256 126.7574 54.5423 30.2548 174.9825 5 N 4.9040 8.8602 120.9722 51.9094 43.5820 172.8678 6 Y 5.3903 8.4557 120.3749 56.5524 41.7606 174.6824 7 L 4.3876 8.5581 120.2226 54.3019 46.1673 173.3833 8 N 5.1126 8.6408 123.5699 52.2076 39.5355 174.3902 9 H 4.4059 9.4116 125.1232 54.8208 30.8015 174.5309 10 P 4.2438 0.0000 0.0000 65.1381 31.6563 177.7465 11 T 4.0126 7.5247 113.5210 65.3965 69.0405 175.6182 12 F 4.8852 7.9768 116.1276 56.6884 40.2975 177.9418 13 G 3.8715 7.8126 110.4736 46.3180 0.0000 174.1632 14 L 4.5360 8.6689 125.7900 55.0329 43.3662 175.6943 15 L 5.2636 9.5446 126.4335 53.0516 45.3960 174.8955 16 Y 5.3517 8.7062 119.9046 55.1834 41.2022 174.4587 17 Q 3.4785 8.3319 123.6784 56.2554 29.2241 175.4068 18 I 4.1494 7.9423 128.2452 63.2345 38.0925 175.3546 19 C 4.5136 7.3127 113.6926 57.9679 32.8909 171.7114 20 S 4.8105 8.5207 113.6325 56.7987 62.8075 173.2889 21 F 4.7629 8.9054 129.2291 58.5368 40.1619 174.9626 22 G 4.1052 7.4219 109.1765 45.7109 0.0000 172.0352 23 D 4.8135 8.9198 118.4230 53.8872 41.5333 175.9830 24 S 5.5350 7.5150 122.1446 59.0202 63.0140 177.0891 25 K 4.8387 7.3340 121.1646 56.3522 34.1169 176.4283 26 E 5.0009 8.9893 119.2428 55.0624 34.7636 174.6805 27 L 5.0100 8.6114 125.0926 53.7169 43.9689 175.4605 28 F 5.2749 9.5876 123.7382 55.7139 43.6597 173.5963 29 A 5.0453 8.3131 121.3529 49.9840 22.8370 175.5709 30 T 4.2858 8.2741 110.6765 61.8300 68.9588 174.5644 31 L 4.2831 8.2540 126.9441 57.2021 42.7076 177.2303 32 Y 4.5261 7.7188 114.4003 59.1041 38.2021 175.2284 33 A 4.7501 7.8661 121.8337 50.3664 21.1689 175.6400 34 Q 4.4581 8.2357 119.5612 54.1522 29.7122 174.8145 35 R 4.6255 7.7562 119.8739 55.2390 33.2898 173.9933 36 L 4.7005 8.0998 122.9289 52.8187 46.0278 175.4887 37 F 5.2604 8.2574 119.1854 55.8314 43.0999 174.1308 38 F 5.0784 9.6260 119.3012 55.8857 43.6423 173.8102 39 L 4.8492 9.2677 125.6553 53.7505 42.4589 175.4825 40 V 4.5855 8.9550 126.9116 61.8923 33.7082 174.3527 41 A 4.9084 8.7579 126.7462 51.4608 23.2764 175.2570 42 F 5.1629 8.7005 112.5820 56.2373 39.8835 172.4808 43 D 4.5133 8.4436 123.4998 51.9129 45.6654 175.9285 44 A 3.9074 8.0407 118.8767 54.0160 17.9890 178.5415 45 R 4.0647 8.0074 114.4960 57.1332 26.4804 176.8024 46 G 4.0187 8.5356 108.1742 45.7710 0.0000 174.6778 47 T 3.8903 8.7370 123.7737 62.9239 67.7534 174.7602 48 R 4.4937 8.8925 130.5007 55.6626 32.4129 171.1206 *50 E 4.5566 8.4577 113.1148 57.3842 30.8504 173.7683 51 P 4.8314 0.0000 0.0000 62.1687 32.8266 175.3364 52 I 4.6094 7.8597 113.8190 58.9319 40.7827 175.3581 53 G 3.7989 8.5622 113.0471 45.1565 0.0000 174.7509 54 R 3.3219 8.4236 116.8561 58.9659 29.3794 178.8695 55 N 4.1779 8.0707 119.2665 56.6441 38.5234 177.3186 56 E 3.7847 8.0529 118.9520 61.0850 29.7628 180.4584 57 A 3.9289 7.9629 124.1360 55.7715 18.3573 180.4736 58 R 3.7001 8.2939 119.8012 61.7185 29.3624 180.4988 59 M 4.1166 7.8460 118.8479 58.4939 32.2811 178.2801 60 L 3.8612 7.8688 119.3036 57.8642 41.7033 179.8002 61 V 3.5741 7.8330 118.1335 65.7834 31.3359 177.5625 62 D 4.3576 7.9359 118.6857 57.8588 40.6860 178.8701 63 N 4.4346 8.1611 116.4318 55.8820 38.2672 177.7250 64 R 3.8914 7.8061 119.8807 59.3144 30.6210 177.7846 65 L 4.0924 8.3767 120.5054 59.0243 41.9147 178.3662 66 R 3.9793 9.0716 118.5314 58.1153 29.8155 180.0886 67 Q 3.4804 7.9588 120.8528 58.4335 30.1855 179.5634 68 L 4.3552 8.3132 121.8132 57.4025 43.5303 179.6353 69 R 4.4395 7.6609 117.3375 55.4065 29.0928 174.6776 70 R 5.0282 7.8054 114.2733 57.0954 32.0056 176.3995 *79 Q 4.4921 8.8502 114.0775 57.5860 30.3352 174.0003 80 L 4.2584 7.9892 124.2751 59.9628 40.7735 181.9402 81 Q 4.4016 8.2192 122.9613 60.8763 28.1846 181.6335 82 Q 4.2741 8.1026 122.1412 60.2355 28.0749 181.0539 83 V 3.8291 7.7889 120.1748 65.7625 31.6058 177.8453 84 F 4.1853 8.8515 123.3987 62.0204 39.0569 177.9535 85 K 4.4349 8.9724 126.2790 60.4946 31.3078 182.2119 86 Q 4.2540 7.9326 120.2500 60.0154 28.1149 180.4101 87 T 4.1413 7.8368 115.8568 64.6595 68.9888 175.7971 88 F 4.7733 8.1330 119.0143 57.6426 41.5275 175.7278 89 L 4.4307 7.8476 124.7829 54.2747 40.8297 180.7071 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 3 S 8.33 4.46 0.00 3.65 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 4 E 8.53 4.01 0.00 2.03 1.65 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 2.32 2.40 0.00 5 N 8.86 4.90 0.00 2.71 2.75 0.00 0.00 6.95 7.48 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 6 Y 8.46 5.39 0.00 2.90 2.96 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 7 L 8.56 4.39 0.00 1.21 0.97 0.80 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.00 0.00 0.00 0.00 0.00 0.00 8 N 8.64 5.11 0.00 2.63 2.73 0.00 0.00 6.95 8.16 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 9 H 9.41 4.41 0.00 2.96 3.19 0.00 5.78 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 10 P 0.00 4.24 0.00 1.91 1.98 0.00 2.95 0.00 0.00 3.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.95 0.00 11 T 7.52 4.01 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 0.50 0.00 0.00 12 F 7.98 4.89 0.00 3.08 3.10 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 0.00 13 G 7.81 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 0.00 0.00 0.00 14 L 8.67 4.54 0.00 1.79 1.23 1.00 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 15 L 9.54 5.26 0.00 1.68 1.59 0.93 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 16 Y 8.71 5.35 0.00 3.26 3.29 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 17 Q 8.33 3.48 0.00 1.78 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.90 0.00 0.00 0.00 0.00 0.00 1.98 1.41 0.00 18 I 7.94 4.15 1.73 0.00 0.00 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 1.14 0.34 0.88 0.00 0.00 19 C 7.31 4.51 0.00 2.91 2.96 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 20 S 8.52 4.81 0.00 3.81 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 21 F 8.91 4.76 0.00 2.91 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 22 G 7.42 4.11 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 0.00 23 D 8.92 4.81 0.00 2.76 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 24 S 7.52 5.54 0.00 3.96 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 25 K 7.33 4.84 0.00 1.90 1.94 0.00 1.86 0.00 0.00 2.14 0.00 0.00 3.28 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.58 1.56 7.81 26 E 8.99 5.00 0.00 1.61 1.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.12 0.00 27 L 8.61 5.01 0.00 1.68 1.43 0.97 0.65 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 28 F 9.59 5.27 0.00 2.92 2.81 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 29 A 8.31 5.05 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.27 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 31 L 8.25 4.28 0.00 1.65 1.12 0.69 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 32 Y 7.72 4.53 0.00 3.11 2.94 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 33 A 7.87 4.75 1.19 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 0.00 0.00 34 Q 8.24 4.46 0.00 1.99 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.61 0.00 0.00 0.00 0.00 0.00 2.25 2.36 0.00 35 R 7.76 4.63 0.00 1.65 1.65 0.00 3.01 0.00 0.00 3.16 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.57 1.16 0.00 36 L 8.10 4.70 0.00 1.23 1.03 0.17 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 37 F 8.26 5.26 0.00 3.02 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 38 F 9.63 5.08 0.00 2.97 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 39 L 9.27 4.85 0.00 1.66 1.70 0.99 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 40 V 8.96 4.59 2.21 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 0.65 0.00 0.00 0.95 0.00 0.00 41 A 8.76 4.91 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 42 F 8.70 5.16 0.00 3.02 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 43 D 8.44 4.51 0.00 2.73 2.62 0.00 0.00 0.00 0.00 0.00 0.00 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 8.04 3.91 1.49 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 0.00 0.00 0.00 45 R 8.01 4.06 0.00 2.00 2.07 0.00 3.25 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.17 0.00 46 G 8.54 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 47 T 8.74 3.89 4.49 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 1.25 0.00 0.00 48 R 8.89 4.49 0.00 1.51 1.82 0.00 3.35 0.00 0.00 3.22 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.44 0.00 *50 E 8.46 4.56 0.00 2.12 2.23 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 2.55 2.37 0.00 51 P 0.00 4.83 0.00 1.85 1.79 0.00 3.77 0.00 0.00 3.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 2.02 0.00 52 I 7.86 4.61 1.75 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 0.59 0.84 0.00 0.00 53 G 8.56 3.80 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 0.00 0.00 0.00 54 R 8.42 3.32 0.00 1.89 2.36 0.00 2.98 0.00 0.00 3.31 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.67 0.00 55 N 8.07 4.18 0.00 2.68 2.83 0.00 0.00 7.26 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 56 E 8.05 3.78 0.00 1.97 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 2.32 1.96 0.00 57 A 7.96 3.93 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.29 3.70 0.00 1.76 1.96 0.00 3.28 0.00 0.00 3.09 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.52 0.00 59 M 7.85 4.12 0.00 2.07 2.15 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 2.54 2.53 0.00 60 L 7.87 3.86 0.00 1.60 1.34 0.45 0.67 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 61 V 7.83 3.57 2.00 0.00 0.00 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 0.84 0.00 0.00 62 D 7.94 4.36 0.00 2.98 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 63 N 8.16 4.43 0.00 2.88 2.90 0.00 0.00 6.77 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 64 R 7.81 3.89 0.00 1.97 2.15 0.00 3.35 0.00 0.00 3.27 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.69 0.00 65 L 8.38 4.09 0.00 2.05 1.74 0.91 1.15 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 66 R 9.07 3.98 0.00 2.01 1.86 0.00 3.38 0.00 0.00 3.09 8.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.64 0.00 67 Q 7.96 3.48 0.00 2.30 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.91 6.60 0.00 0.00 0.00 0.00 0.00 2.34 2.42 0.00 68 L 8.31 4.36 0.00 1.71 1.53 0.92 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 69 R 7.66 4.44 0.00 1.97 2.01 0.00 3.02 0.00 0.00 3.26 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 1.75 0.00 70 R 7.81 5.03 0.00 1.93 2.08 0.00 3.19 0.00 0.00 3.92 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.94 0.00 *79 Q 8.85 4.49 0.00 2.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.87 0.00 0.00 0.00 0.00 0.00 2.26 1.93 0.00 80 L 7.99 4.26 0.00 1.64 1.71 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 81 Q 8.22 4.40 0.00 2.05 2.14 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 82 Q 8.10 4.27 0.00 2.05 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.89 0.00 0.00 0.00 0.00 0.00 2.37 1.99 0.00 83 V 7.79 3.83 2.27 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 1.00 0.00 0.00 0.98 0.00 0.00 84 F 8.85 4.19 0.00 3.36 3.24 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 85 K 8.97 4.43 0.00 1.78 1.80 0.00 1.86 0.00 0.00 1.68 0.00 0.00 2.92 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.37 1.32 7.81 86 Q 7.93 4.25 0.00 2.16 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.27 6.84 0.00 0.00 0.00 0.00 0.00 2.31 2.27 0.00 87 T 7.84 4.14 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 -0.21 0.00 0.00 88 F 8.13 4.77 0.00 2.72 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 89 L 7.85 4.43 0.00 1.60 1.42 0.92 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.