NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 I 4.1339 7.9829 121.4505 61.1847 39.9495 177.9040 *3 E 3.9913 8.0525 116.0734 56.0754 28.9949 178.6606 4 D 4.6471 8.9294 119.5131 54.8159 41.8029 178.8580 5 K 3.9456 7.9042 122.8790 59.9127 32.6772 178.4303 6 I 4.0248 7.8747 112.1999 62.2871 37.2449 177.6201 *7 E 4.2543 7.8746 121.9325 60.7792 30.2463 181.8663 8 E 4.1589 7.8461 120.7323 59.0204 29.5630 178.9047 9 I 3.6316 7.7154 119.3351 64.4844 37.2530 177.8235 10 L 3.9610 7.4484 118.6742 58.0776 41.4534 179.7177 11 S 4.0210 8.0913 112.5631 61.4137 62.3087 176.2408 12 K 3.8589 7.8977 121.0578 59.7103 31.7367 179.4046 13 I 3.7259 7.9666 119.9941 64.3756 36.9838 177.6681 14 Y 4.0901 8.3760 120.8399 61.1184 38.5933 177.6250 15 H 4.0720 8.4355 116.9560 59.1994 28.8869 177.5268 16 I 3.6580 8.0682 121.4916 64.6864 36.7884 178.1232 17 E 4.0162 8.2650 118.5994 59.7794 29.7068 179.1799 18 N 4.3443 7.9125 116.3335 56.1784 38.4616 177.3778 19 E 3.9655 8.2984 120.3425 59.3911 29.4181 179.1009 20 I 3.9240 8.0192 117.8157 62.9444 37.4716 177.9729 21 A 4.1631 7.8145 124.9876 55.7778 18.4721 180.4492 22 R 3.9170 7.8123 118.1615 61.5978 29.7058 181.0371 23 I 4.0913 7.6149 120.1296 64.0443 36.8693 177.8794 24 K 4.3007 7.6521 116.0764 57.1870 32.1493 177.7591 25 K 4.3510 8.2898 120.9841 57.8015 33.5060 177.6651 26 L 3.9432 7.7460 120.0575 58.0201 41.8811 178.5826 27 I 4.1559 7.6099 118.4191 63.1789 37.4157 178.4059 28 G 3.6807 7.7702 106.8869 47.7354 0.0000 175.3671 29 E 4.1206 8.3355 121.8947 58.9348 29.2944 179.4208 30 A 4.1492 8.0814 116.9229 52.5326 18.4478 177.8062 31 R 4.4774 8.1169 121.8919 57.3322 32.4261 177.6056 32 Q 4.1434 7.7093 115.0493 58.1957 28.9516 177.9308 33 L 3.9131 7.7184 121.9384 58.1003 42.1362 178.3008 34 L 4.0318 7.9203 118.3645 58.2384 42.2676 178.5358 35 S 4.2962 7.8697 113.1092 61.4914 62.4507 176.4775 36 G 3.7011 8.7391 108.7351 47.7737 0.0000 175.6006 37 I 3.7578 8.2152 122.5221 64.2890 36.6087 178.5187 38 V 3.7042 7.6704 118.4359 65.3927 31.0341 177.6656 39 Q 3.7771 7.8944 118.9023 58.5137 28.9600 177.3504 40 Q 3.9644 8.1302 120.9950 59.0191 29.0151 177.6353 41 Q 3.9783 8.0186 119.0848 59.2123 28.6276 178.8852 42 N 4.2850 7.7616 117.5043 56.5553 39.0322 176.6492 43 N 4.3718 7.7381 117.5770 56.3551 38.7217 177.1293 44 L 3.9191 8.1379 120.5123 57.7936 41.7824 179.1532 45 L 3.8844 8.0572 120.1855 58.5622 41.9284 179.1400 46 R 3.8936 8.6795 118.1814 59.2583 29.8934 178.9326 47 A 3.9458 8.5203 120.6808 55.3602 18.4357 179.7360 48 I 3.6241 8.1667 118.6387 64.4622 37.0841 178.6789 49 E 3.9171 8.2664 119.2742 59.2475 29.3530 179.0045 50 A 3.8813 8.0784 120.9452 55.1351 18.3475 179.2549 51 Q 3.8304 8.2519 118.1864 59.6214 29.1750 178.3812 52 Q 3.9055 8.0128 120.3237 59.6130 28.6263 178.1631 53 H 3.9695 8.2813 117.1886 58.7138 28.4325 177.3378 54 L 3.8369 7.8981 121.4615 57.0889 41.9441 178.3806 55 L 4.0913 7.9193 120.6984 57.6927 41.8587 178.0424 56 Q 3.9066 8.5224 119.1135 57.9406 28.8432 177.6216 57 L 3.7530 6.9888 119.7994 57.2729 42.0562 178.9020 58 T 3.8524 7.4299 108.5579 64.9078 68.7676 176.6325 59 V 3.5772 7.6159 120.9473 65.4060 31.4510 178.0867 60 W 4.4104 7.8390 118.3522 59.9329 29.0004 178.6541 61 G 3.7992 8.8944 105.9491 48.1542 0.0000 175.6911 62 I 3.8846 8.6732 122.3115 63.8830 37.0358 178.7011 63 K 4.0621 8.0360 119.6785 59.4662 31.8759 179.3160 64 Q 4.1571 8.0702 117.8312 58.3135 28.6361 178.4493 65 L 3.9305 7.9547 120.2655 58.1223 41.8352 179.2193 66 Q 3.9965 8.1247 117.5850 59.2438 28.6161 179.8080 67 A 3.9621 7.5794 119.8815 55.1786 18.2174 179.5814 68 R 3.8393 8.3425 117.0646 59.7288 30.1431 179.1611 69 I 3.7275 8.1730 118.5086 63.9797 37.9907 177.6986 70 L 3.9794 7.9232 120.4412 57.7624 41.9761 178.7319 71 A 4.0478 8.0649 121.1661 54.7906 18.3233 179.8089 72 V 3.6020 7.5507 116.5743 66.1713 31.4031 178.2014 73 E 4.0194 8.2256 117.4651 59.4590 29.5114 179.1749 74 R 4.0300 8.2959 118.1611 59.3215 30.2237 178.1388 75 Y 4.3315 7.9980 118.8439 61.1945 38.6402 178.6788 76 L 3.9419 7.8686 117.1541 56.6812 41.7759 178.6996 77 K 4.2265 8.3862 117.7787 57.8192 32.4308 178.0069 78 D 4.4253 7.8487 118.5780 55.4800 41.0030 176.0758 79 Q 4.2098 7.9200 123.8870 55.4594 29.6737 172.4814 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 I 7.98 4.13 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 1.27 1.16 0.91 0.00 0.00 *3 E 8.05 3.99 0.00 1.97 1.72 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 2.31 1.93 0.00 4 D 8.93 4.65 0.00 2.89 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 5 K 7.90 3.95 0.00 1.84 1.91 0.00 1.52 0.00 0.00 1.70 0.00 0.00 3.03 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.43 1.42 7.81 6 I 7.87 4.02 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 1.72 0.65 0.97 0.00 0.00 *7 E 7.87 4.25 0.00 2.02 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 2.18 2.17 0.00 8 E 7.85 4.16 0.00 1.95 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 2.31 2.51 0.00 9 I 7.72 3.63 2.03 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 1.64 0.57 0.91 0.00 0.00 10 L 7.45 3.96 0.00 1.99 1.74 0.91 0.78 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 11 S 8.09 4.02 0.00 3.88 3.97 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 12 K 7.90 3.86 0.00 2.01 1.85 0.00 1.80 0.00 0.00 1.65 0.00 0.00 2.96 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.47 1.63 7.81 13 I 7.97 3.73 2.03 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 1.41 0.70 0.94 0.00 0.00 14 Y 8.38 4.09 0.00 3.08 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 15 H 8.44 4.07 0.00 3.35 3.33 0.00 5.70 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 I 8.07 3.66 2.09 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 1.52 0.74 0.90 0.00 0.00 17 E 8.27 4.02 0.00 1.90 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 2.33 2.63 0.00 18 N 7.91 4.34 0.00 2.77 2.69 0.00 0.00 6.97 6.98 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 19 E 8.30 3.97 0.00 2.08 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 2.53 2.48 0.00 20 I 8.02 3.92 1.84 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.59 0.89 0.00 0.00 21 A 7.81 4.16 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 22 R 7.81 3.92 0.00 1.83 1.95 0.00 3.26 0.00 0.00 3.34 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.29 0.00 23 I 7.61 4.09 1.85 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.14 0.90 0.00 0.00 24 K 7.65 4.30 0.00 2.04 1.84 0.00 1.75 0.00 0.00 1.62 0.00 0.00 2.97 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.46 1.43 7.81 25 K 8.29 4.35 0.00 1.84 1.75 0.00 1.51 0.00 0.00 1.56 0.00 0.00 2.96 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.32 1.44 7.81 26 L 7.75 3.94 0.00 1.74 1.64 0.91 1.10 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 27 I 7.61 4.16 2.03 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.64 0.90 0.00 0.00 28 G 7.77 3.68 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 0.00 29 E 8.34 4.12 0.00 2.14 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 2.33 2.59 0.00 30 A 8.08 4.15 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 31 R 8.12 4.48 0.00 2.03 2.02 0.00 3.24 0.00 0.00 3.21 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.66 0.00 32 Q 7.71 4.14 0.00 2.37 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.59 0.00 0.00 0.00 0.00 0.00 2.45 2.35 0.00 33 L 7.72 3.91 0.00 1.77 1.69 0.92 0.54 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 34 L 7.92 4.03 0.00 1.85 1.69 0.92 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 35 S 7.87 4.30 0.00 3.98 3.99 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.74 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 I 8.22 3.76 2.10 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 1.40 1.16 0.91 0.00 0.00 38 V 7.67 3.70 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 0.99 0.00 0.00 0.96 0.00 0.00 39 Q 7.89 3.78 0.00 2.15 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.09 6.70 0.00 0.00 0.00 0.00 0.00 2.41 2.40 0.00 40 Q 8.13 3.96 0.00 2.17 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 6.50 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 41 Q 8.02 3.98 0.00 2.27 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.59 0.00 0.00 0.00 0.00 0.00 2.38 2.66 0.00 42 N 7.76 4.29 0.00 2.69 2.97 0.00 0.00 7.18 6.59 0.00 0.00 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 N 7.74 4.37 0.00 2.91 2.84 0.00 0.00 7.04 6.42 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 44 L 8.14 3.92 0.00 1.83 1.72 0.91 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 45 L 8.06 3.88 0.00 1.81 1.85 0.91 1.30 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 46 R 8.68 3.89 0.00 2.00 1.95 0.00 3.17 0.00 0.00 3.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.75 0.00 47 A 8.52 3.95 1.36 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 0.00 0.00 48 I 8.17 3.62 2.04 0.00 0.00 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.76 0.90 0.00 0.00 49 E 8.27 3.92 0.00 2.13 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 2.50 0.00 50 A 8.08 3.88 1.32 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 0.00 0.00 51 Q 8.25 3.83 0.00 2.33 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.71 0.00 0.00 0.00 0.00 0.00 2.34 2.36 0.00 52 Q 8.01 3.91 0.00 2.32 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.44 6.58 0.00 0.00 0.00 0.00 0.00 2.33 2.40 0.00 53 H 8.28 3.97 0.00 3.32 3.27 0.00 5.68 0.00 0.00 0.00 0.00 6.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 L 7.90 3.84 0.00 1.74 1.81 0.89 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 55 L 7.92 4.09 0.00 1.87 1.70 0.90 0.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 56 Q 8.52 3.91 0.00 1.99 1.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.48 0.00 0.00 0.00 0.00 0.00 1.98 1.48 0.00 57 L 6.99 3.75 0.00 1.63 1.61 0.86 0.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 58 T 7.43 3.85 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 1.24 0.00 0.00 59 V 7.62 3.58 2.11 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 1.14 0.00 0.00 0.96 0.00 0.00 60 W 7.84 4.41 0.00 3.50 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 61 G 8.89 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 62 I 8.67 3.88 2.09 0.00 0.00 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 1.01 0.94 0.00 0.00 63 K 8.04 4.06 0.00 2.11 1.85 0.00 1.68 0.00 0.00 1.66 0.00 0.00 2.97 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.61 1.69 7.81 64 Q 8.07 4.16 0.00 2.12 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.33 2.36 0.00 65 L 7.95 3.93 0.00 1.91 1.73 0.94 0.97 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 66 Q 8.12 4.00 0.00 2.34 2.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.83 0.00 0.00 0.00 0.00 0.00 2.40 2.62 0.00 67 A 7.58 3.96 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 68 R 8.34 3.84 0.00 2.04 2.01 0.00 3.28 0.00 0.00 3.07 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.80 0.00 69 I 8.17 3.73 1.98 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 1.42 1.85 0.97 0.00 0.00 70 L 7.92 3.98 0.00 1.95 1.65 0.98 0.96 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 71 A 8.06 4.05 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 72 V 7.55 3.60 2.26 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 1.07 0.00 0.00 0.97 0.00 0.00 73 E 8.23 4.02 0.00 2.14 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 2.37 2.64 0.00 74 R 8.30 4.03 0.00 2.05 2.03 0.00 3.23 0.00 0.00 3.44 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 1.70 0.00 75 Y 8.00 4.33 0.00 3.16 3.30 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 0.00 76 L 7.87 3.94 0.00 1.70 1.70 0.98 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 77 K 8.39 4.23 0.00 1.84 1.84 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.42 1.69 7.81 78 D 7.85 4.43 0.00 2.70 2.64 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 79 Q 7.92 4.21 0.00 2.01 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.98 6.65 0.00 0.00 0.00 0.00 0.00 2.04 2.03 0.00 * Residues marked with a * may have inaccurate shift predictions.