NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 5.1671 8.5298 119.7452 55.6982 33.4797 175.3757 2 N 4.7440 8.4648 124.3866 50.1007 41.1625 173.6631 3 K 3.8632 9.2133 120.9990 60.2934 32.5644 179.9666 4 T 3.8528 7.8459 115.3274 66.8095 68.5268 176.5128 5 Q 4.0033 8.0079 119.4750 58.7375 28.6794 178.4743 6 L 3.9394 8.0618 121.4193 58.0664 42.1313 178.7811 7 I 3.6658 7.9736 120.1377 64.7680 37.1913 177.9668 8 D 4.3766 8.1793 119.3766 57.5330 40.5720 179.2111 9 V 3.6457 7.6836 118.3780 65.7480 31.4014 178.3293 10 I 3.6590 8.0383 119.8613 64.3082 36.9526 178.0496 11 A 4.0580 8.4831 124.5109 55.9421 18.0074 180.0828 12 E 3.9272 8.0994 116.3841 61.4246 29.7250 181.6111 13 K 4.1253 8.3123 118.5578 58.3515 32.2942 178.0404 14 A 4.4835 8.2659 119.6721 50.8693 19.6315 176.1067 15 E 3.7655 7.6060 115.2041 58.1375 27.4934 173.7811 16 L 4.7707 7.9638 116.5489 52.7116 45.3157 177.4429 17 S 4.6453 8.0726 114.7333 57.2828 65.6880 175.1455 18 K 4.2025 8.5434 123.4379 59.0987 31.7025 179.8934 19 T 4.1305 7.6103 116.1747 65.8369 68.6858 182.3926 20 Q 4.2110 7.8731 120.5935 58.3580 28.8010 178.5087 21 A 3.9142 8.1825 122.0130 54.9663 18.5161 179.3793 22 K 3.7573 7.6247 116.5981 59.7369 32.2287 178.6916 23 A 3.9558 7.9560 120.5600 55.0092 18.3026 179.4023 24 A 3.9212 8.1133 120.6774 54.6410 18.4842 179.3765 25 L 3.8284 8.2120 119.0542 58.6217 42.1846 178.9810 26 E 3.9334 8.1810 118.5241 59.5413 28.8516 179.6096 27 S 4.2183 8.1463 114.0658 61.2013 63.1666 176.8843 28 T 3.8312 7.8346 119.5976 66.6446 68.2801 176.7823 29 L 3.8649 8.0159 120.7316 57.5933 41.5087 179.5397 30 A 3.9258 8.0087 120.6340 55.0152 18.2396 179.5574 31 A 3.9006 7.9349 119.3456 55.3869 18.4394 179.9944 32 I 3.6064 7.6797 118.3602 64.5758 37.1099 178.8297 33 T 3.7635 7.7792 116.6336 66.5938 68.2565 176.2811 34 E 3.9099 8.2903 121.2863 59.2351 29.5740 178.6552 35 S 4.2194 8.3175 113.4238 61.6109 62.4727 176.2341 36 L 4.1303 7.9247 121.6003 57.5143 41.0857 179.3550 37 K 3.9196 7.8964 118.8007 59.5909 32.3174 178.1421 38 E 4.2754 8.2951 115.7965 56.9519 29.5213 177.6735 39 G 3.9351 8.0329 107.9030 44.9659 0.0000 172.6508 40 D 4.9722 8.0769 119.8210 52.1727 42.0583 176.5791 41 A 4.3271 8.7414 125.5973 51.9555 19.7853 177.0668 42 V 4.1880 9.0533 121.1567 61.4032 33.1990 174.6444 43 Q 4.6571 8.6170 130.2489 54.3543 29.7250 175.1983 44 L 4.6664 8.9121 129.0884 52.5277 42.7634 176.2249 45 V 3.6708 8.3407 123.3152 64.5542 31.8053 176.6822 46 G 4.0453 9.1729 114.4542 45.4064 0.0000 172.3569 47 F 4.7316 8.5947 119.7202 56.9768 41.5736 176.4590 48 G 3.9578 7.0359 102.4436 46.7055 0.0000 169.7760 49 T 5.2365 7.4061 115.7188 61.6755 72.1422 173.4946 50 F 5.3725 9.2946 124.9783 55.8786 41.2987 175.1412 51 K 4.9341 9.4770 122.1464 55.8539 36.7702 174.7067 52 V 4.7330 8.3568 120.4412 61.4698 32.9343 174.3504 53 N 4.9660 9.0446 125.5636 51.9756 41.3207 173.8550 54 H 5.0717 8.7246 122.7400 54.9277 30.6672 174.6685 55 R 4.1949 9.0299 126.8621 54.3538 29.7297 177.3044 56 A 4.2479 7.7356 133.5063 51.1037 17.2466 176.8475 57 E 3.9026 7.0609 120.9907 57.8944 31.3442 181.0821 *72 A 4.1042 7.4950 126.5794 50.8135 19.9170 175.2615 73 A 5.1110 8.8431 116.6760 51.8181 19.3909 177.2399 74 A 4.5073 7.6948 122.0897 52.3339 21.8514 175.4115 75 N 5.2914 8.6203 117.1409 52.0995 39.9858 175.0420 76 V 4.4960 8.8652 118.1879 58.6257 34.3262 174.0348 77 P 4.8075 0.0000 0.0000 62.8306 32.1985 175.6345 78 A 4.8524 9.6719 124.1366 50.2181 22.9747 174.6190 79 F 5.0852 8.9116 122.8632 56.3953 41.9808 174.7038 80 V 3.9065 7.6930 120.1675 59.0773 33.2170 175.3294 81 S 3.5849 7.9971 120.9171 58.1517 63.2816 174.1612 82 G 3.7904 8.4287 113.9190 45.1154 0.0000 174.7107 83 K 3.9248 8.6736 119.2981 59.3972 32.2561 178.1468 84 A 3.9729 8.0232 120.5485 55.2940 18.0050 179.2582 85 L 3.8866 7.6949 116.6782 58.2501 42.4632 178.7034 86 K 4.0611 7.8830 118.3739 59.6404 31.8299 179.0827 87 D 4.3295 8.4355 119.1372 57.2717 40.5460 178.6240 88 A 4.1072 7.8364 119.7238 54.2245 18.4089 178.9016 89 V 4.2462 7.1237 108.3651 60.8912 32.6620 176.0436 90 K 4.1182 7.7463 123.7015 56.7707 31.8759 176.5826 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 8.53 5.17 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.50 0.00 2 N 8.46 4.74 0.00 3.05 2.95 0.00 0.00 5.88 6.06 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 3 K 9.21 3.86 0.00 1.83 1.84 0.00 1.71 0.00 0.00 1.79 0.00 0.00 2.93 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.49 1.52 7.81 4 T 7.85 3.85 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 1.20 0.00 0.00 5 Q 8.01 4.00 0.00 2.32 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 6.92 0.00 0.00 0.00 0.00 0.00 2.45 2.41 0.00 6 L 8.06 3.94 0.00 1.76 1.82 0.90 0.74 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 7 I 7.97 3.67 2.05 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 1.75 0.70 0.93 0.00 0.00 8 D 8.18 4.38 0.00 2.88 2.72 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 9 V 7.68 3.65 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 1.10 0.00 0.00 0.98 0.00 0.00 10 I 8.04 3.66 2.00 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.69 0.89 0.00 0.00 11 A 8.48 4.06 1.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.10 3.93 0.00 2.03 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 2.24 2.22 0.00 13 K 8.31 4.13 0.00 2.06 1.90 0.00 1.76 0.00 0.00 1.71 0.00 0.00 2.91 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.47 1.26 7.81 14 A 8.27 4.48 1.26 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 0.00 0.00 15 E 7.61 3.77 0.00 2.04 1.99 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 2.25 2.25 0.00 16 L 7.96 4.77 0.00 1.55 1.55 0.93 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 17 S 8.07 4.65 0.00 4.03 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 18 K 8.54 4.20 0.00 1.81 1.88 0.00 1.65 0.00 0.00 1.85 0.00 0.00 2.96 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.52 1.50 7.81 19 T 7.61 4.13 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 20 Q 7.87 4.21 0.00 2.17 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.89 0.00 0.00 0.00 0.00 0.00 2.44 2.41 0.00 21 A 8.18 3.91 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 22 K 7.62 3.76 0.00 1.97 2.00 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.99 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.48 1.52 7.81 23 A 7.96 3.96 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 24 A 8.11 3.92 1.39 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 0.00 0.00 0.00 25 L 8.21 3.83 0.00 1.69 1.65 0.87 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 26 E 8.18 3.93 0.00 2.16 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 2.31 2.30 0.00 27 S 8.15 4.22 0.00 4.04 4.14 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 28 T 7.83 3.83 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 1.13 0.00 0.00 29 L 8.02 3.86 0.00 1.62 1.63 0.87 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 30 A 8.01 3.93 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 31 A 7.93 3.90 1.39 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 0.00 0.00 0.00 32 I 7.68 3.61 1.61 0.00 0.00 0.54 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 0.57 0.38 0.00 0.00 33 T 7.78 3.76 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 1.19 0.00 0.00 34 E 8.29 3.91 0.00 2.12 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 0.00 2.30 2.49 0.00 35 S 8.32 4.22 0.00 4.02 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 L 7.92 4.13 0.00 1.90 1.75 1.03 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 0.00 0.00 0.00 0.00 0.00 0.00 37 K 7.90 3.92 0.00 1.89 2.00 0.00 1.79 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.49 7.81 38 E 8.30 4.28 0.00 2.08 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 2.34 2.52 0.00 39 G 8.03 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 40 D 8.08 4.97 0.00 2.68 2.63 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.74 4.33 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 42 V 9.05 4.19 2.38 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 1.16 0.00 0.00 1.00 0.00 0.00 43 Q 8.62 4.66 0.00 2.13 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.10 6.78 0.00 0.00 0.00 0.00 0.00 2.32 2.23 0.00 44 L 8.91 4.67 0.00 2.06 1.78 1.19 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 45 V 8.34 3.67 2.12 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 0.80 0.00 0.00 0.96 0.00 0.00 46 G 9.17 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 47 F 8.59 4.73 0.00 3.18 3.18 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 48 G 7.04 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 49 T 7.41 5.24 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 1.22 0.00 0.00 50 F 9.29 5.37 0.00 3.09 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 51 K 9.48 4.93 0.00 1.78 1.91 0.00 1.28 0.00 0.00 1.57 0.00 0.00 2.78 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.33 1.41 7.81 52 V 8.36 4.73 2.12 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 0.87 0.00 0.00 1.03 0.00 0.00 53 N 9.04 4.97 0.00 2.73 2.70 0.00 0.00 6.09 7.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 H 8.72 5.07 0.00 3.13 3.27 0.00 5.92 0.00 0.00 0.00 0.00 6.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 R 9.03 4.19 0.00 1.75 2.04 0.00 3.33 0.00 0.00 3.17 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.72 0.00 56 A 7.74 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 57 E 7.06 3.90 0.00 2.08 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 2.47 2.37 0.00 *72 A 7.50 4.10 1.29 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 0.00 0.00 73 A 8.84 5.11 1.23 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 0.00 0.00 0.00 74 A 7.69 4.51 1.26 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 0.00 0.00 75 N 8.62 5.29 0.00 2.65 2.82 0.00 0.00 6.80 7.68 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 76 V 8.87 4.50 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 0.73 0.00 0.00 1.03 0.00 0.00 77 P 0.00 4.81 0.00 2.02 2.07 0.00 3.66 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 2.07 2.14 0.00 78 A 9.67 4.85 1.24 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 0.00 0.00 0.00 79 F 8.91 5.09 0.00 2.82 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 80 V 7.69 3.91 1.83 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 0.51 0.00 0.00 0.73 0.00 0.00 81 S 8.00 3.58 0.00 3.70 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 82 G 8.43 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 0.00 0.00 0.00 83 K 8.67 3.92 0.00 1.80 1.79 0.00 1.72 0.00 0.00 1.81 0.00 0.00 2.92 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.64 1.48 7.81 84 A 8.02 3.97 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 85 L 7.69 3.89 0.00 1.46 1.55 0.92 0.35 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 86 K 7.88 4.06 0.00 2.04 1.81 0.00 1.66 0.00 0.00 1.57 0.00 0.00 3.09 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.40 7.81 87 D 8.44 4.33 0.00 2.81 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 88 A 7.84 4.11 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 89 V 7.12 4.25 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 0.86 0.00 0.00 1.00 0.00 0.00 90 K 7.75 4.12 0.00 1.95 1.73 0.00 1.85 0.00 0.00 1.74 0.00 0.00 2.98 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.48 1.26 7.81 * Residues marked with a * may have inaccurate shift predictions.