NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3704 8.3049 120.3280 54.3952 33.3854 174.4076 2 K 3.6850 8.5198 119.1386 56.8595 31.8417 175.9058 3 R 4.4168 8.5130 123.4060 54.9031 32.5170 176.4647 4 T 3.8750 8.5968 114.1774 65.1773 67.1605 174.1016 5 W 4.4383 8.1492 135.0000 56.8824 29.9170 175.5504 6 Q 4.1658 7.6701 126.3605 52.3263 28.2914 173.7100 7 P 3.2710 0.0000 0.0000 62.9960 31.9217 176.6272 8 N 4.4002 7.8384 113.7208 51.7903 42.4317 175.4873 9 R 3.9315 8.4249 127.5430 59.4694 30.4518 178.8153 10 R 3.9004 8.0013 118.0078 59.5531 29.9510 177.9005 11 K 3.8754 8.0314 118.8118 59.2549 32.2442 178.1459 12 R 3.9935 8.3247 118.5741 59.7701 30.0022 178.4092 13 A 4.0374 8.1953 119.9951 55.2221 18.3683 179.8292 14 K 4.0722 8.3810 115.5879 59.0758 32.0512 179.0002 15 T 4.2079 8.0868 115.8407 65.6084 69.1667 176.0187 16 H 4.8787 8.2573 115.8804 55.0134 30.1107 175.2557 17 G 4.0476 7.3801 110.8993 44.0606 0.0000 173.1138 18 F 3.9606 8.4807 119.7228 61.2980 38.8406 176.9133 19 R 3.9669 8.4329 119.4228 59.4496 30.4552 178.5496 20 A 4.1316 7.9185 119.8567 55.4487 18.2433 179.7381 21 R 3.8645 7.9492 116.2886 59.4928 29.9408 178.8414 22 M 3.9409 7.7928 116.6239 56.9005 31.8599 177.9243 23 R 4.2880 7.4240 117.5745 57.2348 31.6318 176.8277 24 T 4.0834 6.9243 114.1471 60.8709 67.8392 173.2715 25 P 4.5127 0.0000 0.0000 63.8309 31.3589 176.4606 26 G 3.9449 8.0072 108.6577 47.1300 0.0000 176.1153 27 G 3.6784 7.9525 106.6236 47.4698 0.0000 175.8249 28 R 3.8970 8.2806 120.6784 59.1361 30.0336 179.2283 29 K 4.0560 7.8405 117.7595 58.9637 32.2393 179.2706 30 V 3.5744 8.0358 119.3728 66.0336 31.3736 178.1453 31 L 3.9620 7.7031 118.0816 57.7510 41.6453 179.4330 32 K 3.9968 7.9398 119.2637 59.2882 32.0064 178.8730 33 R 4.1116 8.1864 118.5433 58.8916 30.1862 178.9671 34 R 4.0439 7.9505 117.5081 58.9372 29.9345 179.2472 35 R 3.9199 8.1159 118.1459 59.2426 29.9417 178.4556 36 Q 3.9553 7.4054 117.3147 59.4128 29.1642 178.5417 37 K 4.1650 8.0604 118.1606 56.4503 33.5865 175.7626 38 G 3.8367 8.2980 108.3036 46.3665 0.0000 173.0301 39 R 4.6632 8.3325 119.3741 54.8874 32.1836 177.6258 40 W 4.5467 8.7893 120.4791 58.7031 29.5742 176.8773 41 R 4.8546 7.8939 115.5134 54.3842 33.1964 174.6297 42 L 4.5871 8.7287 119.7489 55.8189 43.4653 177.3489 43 T 4.6491 7.5105 113.2687 60.7743 71.4172 171.6594 44 P 4.0299 0.0000 0.0000 62.5141 31.7715 175.9117 45 A 4.2454 8.4497 126.0427 52.3425 19.0508 176.2742 46 V 4.5002 7.6831 119.2014 62.1851 34.7262 173.0767 47 R 4.5157 7.8115 116.8252 55.5435 31.2312 173.7206 48 K 4.4370 8.2137 119.3441 56.1585 35.7263 177.1378 *49 R 4.1254 8.4899 116.1969 56.8417 30.0213 171.0320 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 M 8.30 4.37 0.00 2.01 2.10 0.00 0.00 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 8.52 3.69 0.00 1.82 1.79 0.00 1.72 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.43 1.51 7.81 3 R 8.51 4.42 0.00 1.85 1.91 0.00 3.44 0.00 0.00 3.17 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.58 0.00 4 T 8.60 3.88 4.30 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 1.28 0.00 0.00 5 W 8.15 4.44 0.00 3.38 3.03 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 6 Q 7.67 4.17 0.00 1.81 1.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.68 0.00 0.00 0.00 0.00 0.00 2.15 2.15 0.00 7 P 0.00 3.27 0.00 2.15 2.18 0.00 3.47 0.00 0.00 2.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.99 0.00 8 N 7.84 4.40 0.00 2.60 2.52 0.00 0.00 7.07 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 9 R 8.42 3.93 0.00 1.91 1.98 0.00 3.21 0.00 0.00 3.42 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.71 0.00 10 R 8.00 3.90 0.00 1.87 1.93 0.00 3.17 0.00 0.00 3.26 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.70 0.00 11 K 8.03 3.88 0.00 1.87 1.92 0.00 1.68 0.00 0.00 1.72 0.00 0.00 2.99 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.46 1.57 7.81 12 R 8.32 3.99 0.00 2.26 2.17 0.00 3.49 0.00 0.00 3.34 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 1.93 0.00 13 A 8.20 4.04 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.38 4.07 0.00 1.93 1.89 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.03 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.49 1.63 7.81 15 T 8.09 4.21 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 0.93 0.00 0.00 16 H 8.26 4.88 0.00 3.17 3.35 0.00 5.70 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.38 4.05 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 0.00 0.00 0.00 18 F 8.48 3.96 0.00 3.18 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 19 R 8.43 3.97 0.00 1.91 2.09 0.00 3.34 0.00 0.00 3.30 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 1.97 0.00 20 A 7.92 4.13 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 21 R 7.95 3.86 0.00 1.69 2.00 0.00 3.27 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 1.74 0.00 22 M 7.79 3.94 0.00 1.92 2.16 0.00 0.00 0.00 0.00 0.00 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 1.87 0.00 23 R 7.42 4.29 0.00 1.91 1.96 0.00 3.16 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.80 0.00 24 T 6.92 4.08 4.23 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 0.00 0.00 1.29 0.00 0.00 25 P 0.00 4.51 0.00 2.21 2.13 0.00 3.74 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 26 G 8.01 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 0.00 0.00 0.00 27 G 7.95 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 28 R 8.28 3.90 0.00 1.90 1.95 0.00 3.10 0.00 0.00 3.14 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.61 0.00 29 K 7.84 4.06 0.00 1.96 1.84 0.00 1.67 0.00 0.00 1.74 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.52 1.48 7.81 30 V 8.04 3.57 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 1.02 0.00 0.00 0.96 0.00 0.00 31 L 7.70 3.96 0.00 1.85 1.66 0.56 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 32 K 7.94 4.00 0.00 1.84 1.94 0.00 1.62 0.00 0.00 1.64 0.00 0.00 2.94 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.44 1.49 7.81 33 R 8.19 4.11 0.00 2.05 1.95 0.00 3.17 0.00 0.00 3.16 7.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.79 0.00 34 R 7.95 4.04 0.00 2.05 2.01 0.00 3.13 0.00 0.00 3.24 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.85 0.00 35 R 8.12 3.92 0.00 1.89 2.00 0.00 3.17 0.00 0.00 3.12 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.86 0.00 36 Q 7.41 3.96 0.00 2.18 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.96 0.00 0.00 0.00 0.00 0.00 2.39 2.40 0.00 37 K 8.06 4.16 0.00 1.90 1.84 0.00 1.97 0.00 0.00 1.70 0.00 0.00 3.04 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.46 1.46 7.81 38 G 8.30 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 R 8.33 4.66 0.00 1.98 2.08 0.00 3.33 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.75 0.00 40 W 8.79 4.55 0.00 3.19 3.26 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 0.00 0.00 0.00 0.00 41 R 7.89 4.85 0.00 1.78 1.85 0.00 3.35 0.00 0.00 3.27 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.79 0.00 42 L 8.73 4.59 0.00 1.73 1.76 1.03 0.86 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 43 T 7.51 4.65 4.38 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 1.34 0.00 0.00 44 P 0.00 4.03 0.00 2.08 2.03 0.00 3.72 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.00 2.11 0.00 45 A 8.45 4.25 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 46 V 7.68 4.50 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 0.85 0.00 0.00 1.00 0.00 0.00 47 R 7.81 4.52 0.00 1.91 1.84 0.00 3.05 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.56 0.00 48 K 8.21 4.44 0.00 1.83 1.82 0.00 1.62 0.00 0.00 1.76 0.00 0.00 2.86 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.30 1.41 7.81 *49 R 8.49 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.