NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 0 H 4.6263 8.4293 116.3383 55.6059 30.6052 173.9466 *2 D 4.5654 7.6755 119.5471 53.2604 41.4082 177.1298 3 E 3.8859 8.1952 120.6148 58.5800 29.3397 179.0337 4 Q 3.6922 8.1624 116.8639 58.2982 28.6000 178.3242 5 S 4.2127 7.6987 115.4099 60.0632 63.8849 176.3733 6 V 3.5866 7.9345 121.4114 65.9497 31.2708 177.7762 7 E 3.9380 9.0941 120.0777 59.4606 29.2966 178.6860 8 S 4.1385 7.4080 113.7611 61.9021 63.2481 176.6818 9 I 3.9545 7.7628 121.8973 64.2773 36.4153 178.1279 10 A 4.2008 8.0378 121.6112 55.2781 17.8446 179.3189 11 E 3.9219 8.1261 117.3630 59.2963 29.7447 178.8243 12 V 3.5924 7.4367 117.2843 65.2382 31.9382 177.5307 13 F 4.8682 7.7920 116.5932 56.9717 39.8249 175.5274 14 R 4.9781 7.2249 115.9567 54.0010 31.5704 176.0012 15 C 4.2403 9.1007 122.1875 59.2709 32.0457 174.5870 16 F 4.2977 8.8039 129.8096 61.2930 39.3582 176.5724 17 I 3.7734 7.3845 119.2121 63.7786 36.5548 175.7160 18 C 4.1868 7.1824 112.1557 59.2319 31.4264 173.8383 *20 E 4.3071 7.6876 116.7659 54.4731 31.8418 175.0072 21 K 4.3226 8.5427 120.3246 56.9831 33.0286 176.9108 22 L 4.0808 7.9570 124.6262 55.4810 42.1324 176.6407 23 R 4.3400 8.3651 122.7936 54.5742 32.9173 174.7641 24 D 4.3493 8.6076 127.2275 54.8033 37.7832 173.6709 25 A 4.6511 7.5621 120.9851 52.7694 20.1350 178.2820 26 R 4.9313 9.3718 119.7653 54.2204 34.6946 174.0877 27 L 5.0668 8.7476 124.9243 52.9898 45.0215 175.0024 28 C 4.6077 9.0204 127.9707 58.8082 31.8800 172.7131 29 P 4.2528 0.0000 0.0000 65.2741 31.4923 177.1725 30 H 4.5703 8.0661 115.9213 57.7229 29.4962 175.6896 31 C 4.5181 7.8584 111.7354 56.9743 30.8901 175.0217 32 S 3.8751 8.4170 113.8513 58.3666 62.1038 171.2350 33 K 3.9802 7.2476 120.1546 57.1673 32.9690 175.9998 34 L 5.1098 8.3689 123.1724 54.1522 44.0894 175.3005 35 C 5.1205 9.0063 118.5615 58.1408 33.3636 173.6721 36 C 4.5627 8.7303 118.5178 59.3107 28.7021 174.3444 37 F 4.1049 8.9741 126.5602 62.0873 38.8640 178.0819 38 S 3.9645 8.2870 113.7364 61.7224 62.5488 176.5546 39 C 4.1280 7.8991 118.8506 62.9278 28.1071 175.8524 40 I 3.7022 7.8138 120.1879 63.7347 37.3142 177.9461 41 R 3.6822 7.8054 119.9706 59.2499 29.8433 178.5040 42 R 3.8616 7.8485 118.5178 59.0005 30.0030 177.9700 43 W 4.1139 8.4226 128.3667 60.7910 30.5361 177.9781 44 L 4.4922 7.9912 117.8795 56.7381 41.0439 178.6778 45 T 4.3136 7.3087 114.7161 64.3133 69.4267 175.2125 46 E 4.4243 8.4367 117.8285 55.9472 30.9922 175.4849 47 Q 3.9319 7.0105 118.9391 55.1997 30.5742 174.7421 48 R 4.3183 6.4105 109.9682 55.0888 32.7429 175.0692 49 A 4.7353 8.1758 122.4019 51.7112 16.5457 176.5052 50 Q 4.9994 7.7547 118.5836 53.9364 34.2040 176.4654 51 C 4.2399 9.1850 123.1726 59.0032 32.0242 173.1359 52 P 4.0293 0.0000 0.0000 65.0000 31.0152 176.2067 53 H 4.2661 7.4886 117.1011 57.6167 30.7884 175.2499 54 C 4.0017 7.5461 112.6675 58.3639 30.1956 175.1932 55 R 4.0189 7.8302 117.2191 56.0052 28.3769 176.1988 56 A 4.1746 7.2163 120.2223 51.2682 19.7054 175.5241 57 P 4.8386 0.0000 0.0000 62.7671 31.8847 175.9851 58 L 5.1451 8.4808 123.9923 52.0267 45.0857 176.2731 59 Q 4.6720 8.8444 120.9113 53.7530 31.2446 176.6416 60 L 4.0092 8.4629 121.6850 58.4275 42.2494 179.6307 61 R 4.0956 7.9004 116.0967 58.7781 30.4822 177.2921 62 E 4.1974 8.1882 116.6280 57.5954 29.8181 176.5868 63 L 4.2952 7.4381 119.5627 54.5973 42.5621 176.7689 64 V 4.0443 8.3584 123.2313 61.8711 33.2118 174.4346 65 N 4.6839 8.6615 126.8971 53.3710 39.4973 174.4001 66 C 3.9608 8.3776 128.2154 58.0814 30.4242 173.9783 67 R 3.8739 7.8074 126.6954 57.6609 30.2394 177.7920 68 W 4.6407 6.6778 112.8823 56.2515 29.2128 177.7147 69 A 3.9299 7.1931 122.8858 55.5472 17.7129 179.3159 70 E 3.8308 8.0617 117.2389 59.2571 29.8176 178.4901 71 E 3.8524 8.1106 118.8076 59.4347 29.7151 178.5626 72 V 3.5270 8.2449 118.6465 66.4754 31.4013 178.2319 73 T 3.8701 8.1481 115.5326 66.7634 68.2301 176.9170 74 Q 4.3580 8.0938 119.8648 58.8691 28.4755 178.4211 75 Q 4.1822 7.7966 116.9124 57.5240 28.9376 177.6022 76 L 4.2771 7.2201 119.6717 57.0710 42.0864 178.1031 77 D 4.5662 8.4349 118.4532 57.3020 42.2030 178.3740 78 T 4.2783 7.2871 115.0724 63.5612 66.2612 174.5100 79 L 4.1765 7.5462 124.4090 55.0502 41.6460 177.7017 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 0 H 8.43 4.63 0.00 3.29 3.50 0.00 5.53 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *2 D 7.68 4.57 0.00 2.85 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 3 E 8.20 3.89 0.00 2.04 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 2.40 0.00 4 Q 8.16 3.69 0.00 2.12 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.41 6.49 0.00 0.00 0.00 0.00 0.00 2.45 2.45 0.00 5 S 7.70 4.21 0.00 3.93 3.89 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 0.00 0.00 0.00 6 V 7.93 3.59 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 1.01 0.00 0.00 0.97 0.00 0.00 7 E 9.09 3.94 0.00 2.07 1.93 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 2.31 2.41 0.00 8 S 7.41 4.14 0.00 3.95 3.94 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 9 I 7.76 3.95 2.11 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.34 1.16 0.00 0.00 10 A 8.04 4.20 1.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.13 3.92 0.00 2.03 2.02 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 2.32 2.35 0.00 12 V 7.44 3.59 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 0.15 0.00 0.00 0.82 0.00 0.00 13 F 7.79 4.87 0.00 3.22 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 14 R 7.22 4.98 0.00 1.77 1.82 0.00 3.38 0.00 0.00 3.15 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.94 0.00 15 C 9.10 4.24 0.00 2.93 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 16 F 8.80 4.30 0.00 2.90 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 17 I 7.38 3.77 1.87 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.57 0.99 0.00 0.00 18 C 7.18 4.19 0.00 3.06 2.87 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 *20 E 7.69 4.31 0.00 1.95 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 2.51 2.27 0.00 21 K 8.54 4.32 0.00 1.79 1.86 0.00 1.61 0.00 0.00 1.72 0.00 0.00 2.89 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.43 1.50 7.81 22 L 7.96 4.08 0.00 1.60 1.71 1.09 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 23 R 8.37 4.34 0.00 1.86 1.78 0.00 3.33 0.00 0.00 3.37 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.65 0.00 24 D 8.61 4.35 0.00 3.01 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 25 A 7.56 4.65 1.18 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 0.00 0.00 26 R 9.37 4.93 0.00 1.66 1.79 0.00 3.30 0.00 0.00 3.12 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.88 0.00 27 L 8.75 5.07 0.00 1.59 1.43 0.98 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.00 0.00 0.00 0.00 0.00 0.00 28 C 9.02 4.61 0.00 2.92 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 29 P 0.00 4.25 0.00 2.07 2.09 0.00 3.70 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 1.59 2.02 0.00 30 H 8.07 4.57 0.00 3.15 3.35 0.00 5.66 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 C 7.86 4.52 0.00 3.08 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 32 S 8.42 3.88 0.00 4.16 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 33 K 7.25 3.98 0.00 1.55 1.50 0.00 1.55 0.00 0.00 1.49 0.00 0.00 2.56 0.00 0.00 2.43 0.00 0.00 0.00 0.00 1.14 0.80 7.81 34 L 8.37 5.11 0.00 1.60 1.59 0.95 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 35 C 9.01 5.12 0.00 2.77 2.73 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 0.00 0.00 0.00 36 C 8.73 4.56 0.00 3.01 3.04 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 37 F 8.97 4.10 0.00 3.24 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 38 S 8.29 3.96 0.00 3.95 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 39 C 7.90 4.13 0.00 3.09 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 40 I 7.81 3.70 1.82 0.00 0.00 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.20 0.91 0.00 0.00 41 R 7.81 3.68 0.00 1.10 1.59 0.00 3.09 0.00 0.00 2.97 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.48 0.00 42 R 7.85 3.86 0.00 1.93 2.14 0.00 3.20 0.00 0.00 3.11 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.81 0.00 43 W 8.42 4.11 0.00 3.58 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 44 L 7.99 4.49 0.00 1.78 1.76 0.96 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 45 T 7.31 4.31 4.42 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 1.19 0.00 0.00 46 E 8.44 4.42 0.00 1.89 1.87 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 2.19 2.15 0.00 47 Q 7.01 3.93 0.00 1.04 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.47 6.64 0.00 0.00 0.00 0.00 0.00 1.16 1.47 0.00 48 R 6.41 4.32 0.00 1.94 1.82 0.00 3.17 0.00 0.00 3.51 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.65 0.00 49 A 8.18 4.74 1.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 7.75 5.00 0.00 2.05 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.67 6.85 0.00 0.00 0.00 0.00 0.00 2.30 2.40 0.00 51 C 9.18 4.24 0.00 2.93 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 52 P 0.00 4.03 0.00 1.70 0.49 0.00 3.46 0.00 0.00 2.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.37 0.00 53 H 7.49 4.27 0.00 1.40 2.52 0.00 5.72 0.00 0.00 0.00 0.00 6.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 C 7.55 4.00 0.00 3.06 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 55 R 7.83 4.02 0.00 2.03 2.17 0.00 3.17 0.00 0.00 3.25 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.57 0.00 56 A 7.22 4.17 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 57 P 0.00 4.84 0.00 1.96 2.02 0.00 3.57 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.12 0.00 58 L 8.48 5.15 0.00 1.56 1.56 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.85 0.00 0.00 0.00 0.00 0.00 0.00 59 Q 8.84 4.67 0.00 2.35 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.87 6.77 0.00 0.00 0.00 0.00 0.00 2.31 2.33 0.00 60 L 8.46 4.01 0.00 1.73 1.71 0.83 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 61 R 7.90 4.10 0.00 1.86 2.00 0.00 3.28 0.00 0.00 3.25 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.68 0.00 62 E 8.19 4.20 0.00 2.18 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 2.34 2.29 0.00 63 L 7.44 4.30 0.00 1.71 1.61 0.97 1.32 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 64 V 8.36 4.04 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 0.92 0.00 0.00 0.92 0.00 0.00 65 N 8.66 4.68 0.00 2.74 2.67 0.00 0.00 7.03 7.65 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 66 C 8.38 3.96 0.00 2.65 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 67 R 7.81 3.87 0.00 1.80 1.93 0.00 3.25 0.00 0.00 3.26 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.68 0.00 68 W 6.68 4.64 0.00 3.52 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 69 A 7.19 3.93 1.18 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 0.00 0.00 70 E 8.06 3.83 0.00 2.01 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 2.51 2.36 0.00 71 E 8.11 3.85 0.00 2.16 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 0.00 2.41 2.45 0.00 72 V 8.24 3.53 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 0.36 0.00 0.00 0.89 0.00 0.00 73 T 8.15 3.87 4.41 0.00 0.00 0.00 0.00 0.00 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 74 Q 8.09 4.36 0.00 2.21 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.85 0.00 0.00 0.00 0.00 0.00 2.38 2.40 0.00 75 Q 7.80 4.18 0.00 2.17 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.24 6.91 0.00 0.00 0.00 0.00 0.00 2.60 2.51 0.00 76 L 7.22 4.28 0.00 1.75 1.73 0.94 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 77 D 8.43 4.57 0.00 2.79 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 78 T 7.29 4.28 4.39 0.00 0.00 0.00 0.00 0.00 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 79 L 7.55 4.18 0.00 1.62 1.84 0.97 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.