NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 R 4.2842 8.3545 119.0657 56.1868 31.3589 175.4177 3 Q 4.5822 8.3561 123.0870 52.2912 30.6448 170.0797 4 F 5.3017 8.6150 113.3090 59.2737 41.4551 175.7989 5 G 4.1557 9.7165 114.6997 46.4742 0.0000 173.8777 *6 H 4.9989 7.8028 115.4962 54.3821 29.4402 180.2842 7 L 4.4467 8.3444 123.0584 57.7983 42.4698 177.7670 *8 T 4.6244 7.2324 108.3073 59.3192 72.2435 176.2896 9 R 4.1639 8.3513 123.6522 55.5423 28.6966 174.6005 10 V 4.2383 7.9779 122.8129 60.6841 32.7297 175.0782 11 R 4.4655 8.2010 126.0279 55.7285 32.7236 175.2864 12 H 3.9951 8.8580 118.0373 57.4169 25.1656 176.1003 13 L 4.5586 7.7012 118.5196 52.9588 43.3140 176.5104 14 I 4.0041 8.1475 125.3152 60.1259 37.9887 175.8726 15 T 4.5111 7.9080 114.8010 59.7181 71.2668 172.7775 16 Y 4.7916 8.5381 121.1142 56.4093 41.0267 175.1246 17 S 4.7747 8.5233 118.7312 56.9945 67.2075 173.1825 18 L 4.8187 8.0832 121.6846 52.4365 44.4720 176.6559 19 S 4.2661 8.4758 115.5020 57.8908 62.6187 173.7400 20 P 4.2179 0.0000 0.0000 65.5273 31.1885 178.2213 21 F 4.3247 7.5592 116.4751 59.0612 39.0241 175.6385 22 E 4.4314 8.0062 119.9814 55.8516 29.7999 174.3866 23 Q 4.6173 7.4537 114.4648 54.8129 31.7524 174.2318 24 R 4.2504 8.0372 113.9200 53.3519 30.9194 173.8981 25 P 4.3811 0.0000 0.0000 66.3008 31.3813 178.6169 26 F 3.9680 8.0240 115.5316 58.4423 40.3788 175.3109 27 P 4.6486 0.0000 0.0000 63.1360 28.9009 176.4374 28 H 4.5504 8.4655 105.8086 54.0394 27.8206 173.2812 29 Y 4.5900 6.9059 120.1493 57.9651 39.1530 178.2345 30 F 3.9110 9.2559 118.2947 58.1257 37.4976 175.2866 31 S 4.6108 7.9787 116.0630 60.0480 64.7488 175.8222 32 K 4.5829 7.8629 119.5080 55.0673 35.9810 180.8657 33 G 4.0196 8.9325 101.9645 48.4546 0.0000 175.0402 34 V 3.7186 9.5539 121.2006 65.8063 32.0264 173.4525 35 P 4.2661 0.0000 0.0000 66.2524 30.9117 178.1504 36 N 4.3694 8.1166 114.5273 56.1222 38.3501 177.6311 37 V 3.6587 7.8321 119.8361 65.9334 31.6430 177.9499 38 W 4.1185 8.2426 127.4997 60.3872 30.4587 177.4436 39 R 4.0529 8.2194 118.0596 58.8192 29.6763 177.4822 40 R 4.2956 7.3412 116.2781 57.8402 31.4126 177.7205 41 L 3.9864 7.6397 120.1043 56.9991 42.0088 176.4470 42 R 4.0418 7.4126 120.9968 55.9254 28.9950 175.7974 43 A 5.2307 7.4973 135.0000 53.4622 18.1183 177.1803 44 C 4.5214 7.2448 114.0675 60.5311 30.0683 176.8943 45 I 3.6048 7.6942 118.5298 63.0763 34.8726 183.1908 46 L 4.4121 7.7589 116.8270 55.4540 41.3860 178.0975 47 R 4.4628 8.4124 117.7830 55.8447 31.8682 177.0039 48 V 3.7427 7.4280 116.7427 64.5395 32.2420 177.0433 49 A 3.8990 7.6576 120.5692 55.6502 18.2553 177.2987 50 P 3.9852 0.0000 0.0000 66.0053 31.0953 175.9621 51 P 4.2506 0.0000 0.0000 65.2692 31.1573 178.2197 52 F 4.5862 7.5644 117.3001 60.1860 38.8499 177.2139 53 L 4.0148 8.7602 119.8887 58.3018 41.9221 178.6068 54 A 4.1160 8.6706 123.3893 56.4037 18.1822 179.7084 *55 F 4.0442 8.8627 119.0117 62.7093 38.0096 179.0095 56 Y 4.4327 8.5370 118.4844 60.6430 38.9829 178.2075 57 L 3.8951 8.4803 119.5584 58.3937 41.8356 179.3593 58 L 4.0481 8.3651 119.9691 58.3588 41.9402 178.9414 59 Y 4.2728 8.2961 119.8556 61.1995 38.8910 177.0770 60 T 3.2168 8.0966 118.1731 65.6552 68.5358 175.9517 61 W 4.2997 8.7105 129.7522 60.7781 30.8131 177.9630 62 G 3.7834 8.5489 105.5232 48.1977 0.0000 175.3203 63 T 3.7700 8.0047 112.8100 64.8217 68.7064 175.8328 64 Q 3.8483 8.3004 121.8858 58.2694 28.7287 178.7842 65 E 3.5680 7.8448 119.5814 59.3480 29.3477 179.1310 66 F 4.0921 7.8030 120.2219 61.4946 39.2777 176.7419 67 E 3.4495 8.2494 117.1632 58.2625 29.5482 178.3456 68 K 3.9988 7.8474 120.1021 59.3769 32.3534 178.5831 69 S 4.0950 8.0170 113.6551 60.4741 63.1000 176.0141 70 K 4.0666 6.9616 120.7731 57.3283 32.8343 177.6522 71 R 4.0456 7.8422 120.1667 56.0675 30.6673 177.3901 72 K 3.9901 8.4533 125.6584 55.0496 32.5119 176.6605 73 N 4.5995 8.6146 121.8605 51.1200 36.7612 174.6372 *74 P 4.2145 0.0000 0.0000 63.5068 31.1506 173.6796 75 A 4.7688 7.6333 118.4510 52.1904 19.2403 176.4973 76 A 4.2484 7.6119 124.1954 53.8987 19.9396 178.7033 77 Y 4.8381 6.7232 110.7480 56.7007 38.6369 174.2647 78 V 3.8888 8.1057 126.9531 64.8339 32.5641 175.6709 79 N 4.6368 8.0623 121.0483 53.7040 38.9167 174.0865 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 R 8.35 4.28 0.00 1.85 1.80 0.00 3.20 0.00 0.00 3.22 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.20 0.00 3 Q 8.36 4.58 0.00 2.13 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.61 6.68 0.00 0.00 0.00 0.00 0.00 2.19 2.01 0.00 4 F 8.61 5.30 0.00 3.02 2.86 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 0.00 0.00 0.00 5 G 9.72 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 *6 H 7.80 5.00 0.00 2.88 2.87 0.00 7.19 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 L 8.34 4.45 0.00 1.70 1.79 1.02 1.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 *8 T 7.23 4.62 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 1.21 0.00 0.00 9 R 8.35 4.16 0.00 1.74 1.89 0.00 3.20 0.00 0.00 3.14 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.65 0.00 10 V 7.98 4.24 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 0.86 0.00 0.00 0.92 0.00 0.00 11 R 8.20 4.47 0.00 1.64 1.38 0.00 3.30 0.00 0.00 3.14 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 1.53 0.00 12 H 8.86 4.00 0.00 3.31 3.40 0.00 5.66 0.00 0.00 0.00 0.00 7.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 L 7.70 4.56 0.00 1.55 1.55 0.91 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 14 I 8.15 4.00 1.71 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 1.37 0.44 0.37 0.00 0.00 15 T 7.91 4.51 4.19 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 1.14 0.00 0.00 16 Y 8.54 4.79 0.00 2.85 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 17 S 8.52 4.77 0.00 3.81 3.72 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 18 L 8.08 4.82 0.00 1.60 1.56 0.91 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 19 S 8.48 4.27 0.00 3.93 3.82 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 20 P 0.00 4.22 0.00 1.79 2.10 0.00 3.74 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 1.40 1.71 0.00 21 F 7.56 4.32 0.00 3.11 3.14 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 0.00 0.00 0.00 0.00 22 E 8.01 4.43 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 2.27 2.29 0.00 23 Q 7.45 4.62 0.00 2.10 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.39 0.00 0.00 0.00 0.00 0.00 2.44 2.18 0.00 24 R 8.04 4.25 0.00 0.83 1.39 0.00 2.60 0.00 0.00 3.03 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 1.27 0.00 25 P 0.00 4.38 0.00 2.33 2.26 0.00 3.62 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.63 2.19 0.00 26 F 8.02 3.97 0.00 3.02 3.14 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 0.00 0.00 0.00 0.00 27 P 0.00 4.65 0.00 2.38 2.23 0.00 4.26 0.00 0.00 3.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.07 2.09 0.00 28 H 8.47 4.55 0.00 3.17 3.19 0.00 5.62 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 29 Y 6.91 4.59 0.00 3.57 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 30 F 9.26 3.91 0.00 3.11 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 31 S 7.98 4.61 0.00 3.91 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 32 K 7.86 4.58 0.00 1.63 1.75 0.00 1.82 0.00 0.00 1.82 0.00 0.00 2.86 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.32 0.96 7.81 33 G 8.93 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 34 V 9.55 3.72 1.92 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 0.95 0.00 0.00 0.84 0.00 0.00 35 P 0.00 4.27 0.00 2.36 2.14 0.00 3.85 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.19 0.00 36 N 8.12 4.37 0.00 2.99 2.91 0.00 0.00 6.76 8.88 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 37 V 7.83 3.66 2.31 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 1.06 0.00 0.00 1.02 0.00 0.00 38 W 8.24 4.12 0.00 3.44 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 39 R 8.22 4.05 0.00 2.07 2.16 0.00 3.30 0.00 0.00 3.49 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.74 0.00 40 R 7.34 4.30 0.00 1.99 1.87 0.00 3.19 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.88 0.00 41 L 7.64 3.99 0.00 1.56 1.24 0.66 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.00 0.00 0.00 0.00 0.00 0.00 42 R 7.41 4.04 0.00 0.67 1.22 0.00 3.54 0.00 0.00 3.24 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 1.29 0.00 43 A 7.50 5.23 1.35 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 0.00 0.00 44 C 7.24 4.52 0.00 2.93 2.86 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 0.00 0.00 0.00 45 I 7.69 3.60 1.87 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 1.30 0.72 0.91 0.00 0.00 46 L 7.76 4.41 0.00 1.56 1.69 0.88 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 47 R 8.41 4.46 0.00 1.72 1.85 0.00 3.09 0.00 0.00 3.10 7.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 1.52 0.00 48 V 7.43 3.74 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 0.73 0.00 0.00 0.80 0.00 0.00 49 A 7.66 3.90 1.38 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 50 P 0.00 3.99 0.00 2.24 2.24 0.00 3.68 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.21 0.00 51 P 0.00 4.25 0.00 2.26 2.33 0.00 3.69 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 1.91 0.00 52 F 7.56 4.59 0.00 3.02 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 53 L 8.76 4.01 0.00 1.84 1.95 0.93 1.38 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 54 A 8.67 4.12 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 *55 F 8.86 4.04 0.00 2.28 2.28 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.54 4.43 0.00 3.14 3.31 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 0.00 57 L 8.48 3.90 0.00 1.99 1.75 1.04 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 58 L 8.37 4.05 0.00 1.79 1.94 0.96 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 59 Y 8.30 4.27 0.00 3.01 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 60 T 8.10 3.22 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 1.01 0.00 0.00 61 W 8.71 4.30 0.00 3.35 3.32 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 62 G 8.55 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 63 T 8.00 3.77 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 0.94 0.00 0.00 64 Q 8.30 3.85 0.00 1.99 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.65 0.00 0.00 0.00 0.00 0.00 2.27 2.24 0.00 65 E 7.84 3.57 0.00 1.20 1.41 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 1.71 2.13 0.00 66 F 7.80 4.09 0.00 3.08 3.17 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 0.00 67 E 8.25 3.45 0.00 1.99 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 2.25 2.25 0.00 68 K 7.85 4.00 0.00 1.82 1.82 0.00 1.65 0.00 0.00 1.57 0.00 0.00 2.96 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.33 1.39 7.81 69 S 8.02 4.10 0.00 3.72 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 70 K 6.96 4.07 0.00 1.50 1.66 0.00 1.47 0.00 0.00 1.45 0.00 0.00 2.73 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.06 0.96 7.81 71 R 7.84 4.05 0.00 1.68 1.80 0.00 3.10 0.00 0.00 3.20 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.71 0.00 72 K 8.45 3.99 0.00 1.77 1.60 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.36 1.00 7.81 73 N 8.61 4.60 0.00 2.64 2.77 0.00 0.00 6.87 7.76 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 *74 P 0.00 4.21 0.00 2.08 2.04 0.00 3.66 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.64 0.00 75 A 7.63 4.77 1.20 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 0.00 0.00 76 A 7.61 4.25 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 6.72 4.84 0.00 2.96 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 78 V 8.11 3.89 2.10 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 0.84 0.00 0.00 0.94 0.00 0.00 79 N 8.06 4.64 0.00 2.75 2.68 0.00 0.00 6.79 7.56 0.00 0.00 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.