NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 Y 4.5351 8.1449 121.7026 57.4106 39.8532 174.2592 2 N 4.4956 7.3415 123.9317 51.1331 39.0825 174.5801 3 S 4.2835 8.7245 120.5826 59.7158 64.1365 174.7207 4 G 3.9571 7.5609 108.3647 46.4442 0.0000 174.5388 5 K 4.2637 8.6586 118.0972 55.7923 32.5189 178.6025 6 L 4.7979 8.8655 125.0413 53.7064 44.9410 177.1824 *9 F 4.4209 8.5147 120.2501 57.0490 40.9418 175.6870 10 V 4.0267 7.0280 121.2468 61.4077 32.1781 175.4163 11 Q 4.0096 8.5983 126.7854 55.9756 29.4181 176.6558 12 G 3.7447 8.4189 113.6533 45.7077 0.0000 172.3006 13 N 4.8014 8.1901 119.0856 51.4085 41.4594 175.0880 14 L 3.9441 8.2587 125.6328 55.6820 41.4299 177.5801 *16 R 4.1248 7.9355 110.8684 55.7905 30.5569 176.8080 *18 C 4.8271 8.1421 115.5084 57.4149 42.1736 174.0036 19 M 4.5802 7.4502 118.7827 54.4086 32.0120 176.1265 *22 K 4.2505 7.9108 118.6133 56.4347 33.4468 173.3043 23 C 5.2027 9.4298 120.9735 53.6072 44.2040 173.3616 24 S 5.0054 8.3755 115.1490 56.7552 64.6440 174.5239 25 F 4.1134 8.4411 123.5761 58.5727 36.9857 174.7095 *28 A 4.2287 7.9846 127.0583 51.6989 20.7961 179.7873 29 R 4.8472 7.6745 117.0598 55.4822 28.5740 177.7384 *31 V 3.9537 7.4452 117.1458 62.8751 33.8205 177.1399 32 F 4.2234 7.9908 120.5023 56.6942 40.0911 173.8403 *34 N 4.5040 8.5032 118.8671 54.6745 39.7144 177.0060 35 T 4.0260 8.3138 120.2237 64.3451 67.9703 176.3489 *37 R 4.2417 8.0113 122.6586 56.6635 32.4749 177.4665 38 T 3.3137 7.3658 113.4539 66.8916 68.7308 177.5611 39 T 4.1983 7.9807 115.2365 64.6337 68.5784 175.7030 *41 F 4.7114 8.1708 125.8046 58.1112 40.8763 177.1720 42 W 3.5913 8.4811 119.4095 59.1205 29.0817 177.6953 43 K 4.1607 7.9170 117.2818 59.4959 31.6364 178.5099 44 Q 3.9822 7.8129 116.8858 58.6806 29.1522 175.2101 45 Y 3.9313 6.9212 121.6176 57.9810 38.4920 176.0807 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 Y 8.14 4.54 0.00 3.14 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 2 N 7.34 4.50 0.00 2.58 2.59 0.00 0.00 7.13 6.68 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 3 S 8.72 4.28 0.00 3.93 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 4 G 7.56 3.96 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 0.00 0.00 0.00 5 K 8.66 4.26 0.00 1.75 1.37 0.00 1.72 0.00 0.00 1.72 0.00 0.00 2.85 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.35 1.45 7.81 6 L 8.87 4.80 0.00 1.62 1.39 0.76 0.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.00 0.00 0.00 0.00 0.00 0.00 *9 F 8.51 4.42 0.00 3.15 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 10 V 7.03 4.03 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.97 0.00 0.00 11 Q 8.60 4.01 0.00 2.04 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.75 0.00 0.00 0.00 0.00 0.00 2.30 2.33 0.00 12 G 8.42 3.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.19 4.80 0.00 2.58 2.60 0.00 0.00 6.98 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 14 L 8.26 3.94 0.00 1.40 1.39 0.29 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 *16 R 7.94 4.12 0.00 2.00 2.05 0.00 3.14 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 1.49 1.67 0.00 *18 C 8.14 4.83 0.00 3.12 3.11 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 19 M 7.45 4.58 0.00 2.07 2.08 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.79 0.00 *22 K 7.91 4.25 0.00 1.82 1.90 0.00 1.76 0.00 0.00 1.85 0.00 0.00 3.13 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.54 1.65 7.81 23 C 9.43 5.20 0.00 3.20 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 24 S 8.38 5.01 0.00 4.12 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 25 F 8.44 4.11 0.00 2.58 2.83 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.98 4.23 1.47 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 0.00 0.00 29 R 7.67 4.85 0.00 1.66 1.89 0.00 3.18 0.00 0.00 3.07 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.51 0.00 *31 V 7.45 3.95 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 0.39 0.00 0.00 0.79 0.00 0.00 32 F 7.99 4.22 0.00 2.92 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 *34 N 8.50 4.50 0.00 2.87 2.80 0.00 0.00 6.95 7.22 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 35 T 8.31 4.03 4.29 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 1.35 0.00 0.00 *37 R 8.01 4.24 0.00 1.80 2.03 0.00 3.43 0.00 0.00 3.24 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.70 0.00 38 T 7.37 3.31 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 0.35 0.00 0.00 39 T 7.98 4.20 4.35 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 1.30 0.00 0.00 *41 F 8.17 4.71 0.00 2.64 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 42 W 8.48 3.59 0.00 3.81 3.55 0.00 0.00 0.00 0.00 0.00 0.00 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 K 7.92 4.16 0.00 1.81 1.90 0.00 1.74 0.00 0.00 1.73 0.00 0.00 2.99 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.55 1.70 7.81 44 Q 7.81 3.98 0.00 1.84 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.95 0.00 0.00 0.00 0.00 0.00 2.43 2.27 0.00 45 Y 6.92 3.93 0.00 1.61 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.