NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.6141 8.3049 120.3259 55.4182 33.6810 174.4872 2 N 4.8561 9.0071 117.9803 50.3371 42.8560 169.1825 3 V 3.9477 8.3196 121.4574 64.4121 33.0004 175.9058 4 G 4.0491 9.0701 115.8822 45.2285 0.0000 173.7527 5 D 4.5041 8.0203 120.2754 54.5324 42.1924 175.8624 6 R 4.7688 8.4801 121.3173 55.7376 31.9286 175.8919 7 V 4.8928 8.6194 115.4234 59.6203 36.7555 174.1427 8 R 4.9722 8.5217 123.0590 54.3757 32.8629 175.1109 9 V 3.9698 8.9362 127.2920 63.3929 31.5373 176.0083 10 T 4.5010 8.4398 119.3886 62.8776 70.2331 175.7872 11 S 4.5067 7.8957 117.7487 57.2747 64.2075 172.6553 12 S 4.6462 8.3860 117.4000 58.2321 62.8954 173.5089 13 V 4.3143 8.5707 126.5297 61.2157 34.2716 173.9617 14 V 4.4253 8.4009 128.7479 61.8545 32.3775 175.3225 15 V 4.6679 8.7111 120.7967 59.8229 35.8899 175.5942 16 Y 4.9409 9.0943 116.8897 56.8582 39.7899 176.5066 17 H 4.8989 8.4979 113.4856 55.2814 29.3464 173.6061 18 H 3.6957 8.0409 121.0557 55.3567 30.0926 174.4360 19 P 4.2268 0.0000 0.0000 65.3445 31.1428 176.8529 20 E 4.2268 7.9487 116.1504 57.1906 30.3118 175.5688 21 H 4.7954 8.0122 119.6941 54.8289 29.9343 174.3540 22 K 4.1020 8.1430 120.1485 56.2958 31.9112 179.4357 23 K 4.1982 9.0030 122.0633 55.9460 30.7336 175.6813 24 T 4.9996 7.8288 109.1085 59.2434 72.1417 173.3456 25 A 3.5302 8.6476 125.3738 52.0570 19.1767 176.8075 26 F 4.6579 8.5752 124.7524 56.4868 42.9557 173.0525 27 D 4.6958 7.9688 125.9587 53.5141 41.8601 175.8958 28 L 3.9227 8.5082 126.0168 55.1355 42.3143 176.5717 29 Q 4.1054 7.8784 120.3331 58.0531 29.1223 176.3629 30 G 4.0651 9.2421 113.9149 45.5665 0.0000 173.8656 31 M 4.4313 8.0987 119.2341 55.4556 33.2358 175.3660 32 E 5.2231 8.9729 120.5286 55.1045 32.8614 175.8762 33 G 3.6573 8.7890 112.2631 45.9441 0.0000 171.2585 34 E 5.2531 8.4284 117.2740 54.2990 34.2855 171.7952 35 V 4.0356 8.9532 124.5071 62.6239 31.9622 176.2397 36 A 4.7632 8.9837 129.3888 53.0923 20.7679 176.4092 37 A 4.4440 7.4314 114.1761 51.2567 22.7935 175.9312 38 V 4.5539 8.2625 118.9582 60.9011 33.8197 175.4604 39 L 4.4507 9.0454 130.2264 54.8688 41.2483 177.1958 40 T 4.5500 8.5573 115.5961 61.7434 70.5283 173.9650 *41 E 4.8203 7.6760 115.2699 54.9295 33.4599 179.8997 42 W 4.5407 8.8718 128.8262 56.9955 32.3861 175.7063 43 Q 3.2046 9.1484 127.7329 56.8645 25.3737 175.2019 44 G 3.8515 7.9476 102.9087 45.5164 0.0000 172.7106 45 R 4.4736 7.7339 119.7436 53.5446 30.6876 173.9587 46 P 4.9481 0.0000 0.0000 62.2567 31.8077 175.8406 47 I 4.6946 8.2018 114.5959 59.2904 40.4051 174.9422 48 S 4.6779 8.3875 113.2050 57.6643 63.2379 174.0132 49 A 3.9430 8.2170 123.5093 53.9653 18.2070 177.9235 50 N 4.8811 8.7309 118.7269 52.6248 38.0762 175.7843 51 L 4.7970 7.3493 118.3673 52.8621 42.2123 174.0380 52 P 4.5001 0.0000 0.0000 64.0218 33.5525 176.6570 53 V 4.5250 8.2525 122.2123 61.6313 32.6773 174.2870 54 L 4.7926 8.6208 131.7801 53.8924 43.5949 175.2162 55 V 4.6987 8.8697 126.5911 61.0016 34.3453 174.0954 56 K 4.8744 8.7837 127.6094 55.0675 34.0078 175.7660 57 F 5.3892 9.3272 125.3331 55.7441 43.0476 175.3214 58 E 4.4536 9.0061 115.7058 57.2235 30.0336 173.5618 59 Q 3.5788 8.8844 115.8121 59.5739 26.0267 174.7551 60 R 3.8469 8.2321 110.7016 57.6906 26.9929 178.1328 61 F 5.3247 7.9765 121.0479 56.5928 42.9104 174.6236 62 K 5.0497 7.8559 122.7925 55.5262 35.9097 174.8793 63 A 4.6573 8.7860 121.3489 51.3090 23.0780 174.7371 64 H 5.2770 8.4650 116.1380 54.3963 30.9290 174.4432 65 F 5.0787 9.1345 119.5618 55.7597 43.9577 174.7299 66 R 4.5658 9.5460 119.9934 55.1810 31.1401 176.4793 67 P 4.3287 0.0000 0.0000 65.6941 31.4429 178.0832 68 D 4.6434 8.0808 114.9550 54.4706 39.8824 176.3992 69 E 4.9880 8.3207 118.9427 56.1672 30.3573 175.6803 70 V 4.8747 7.1288 110.3039 59.6382 35.3616 175.2541 71 T 4.6215 8.4122 118.4734 61.2578 72.3423 173.3154 72 L 4.2885 8.6651 128.2835 55.2889 42.7178 176.7324 73 I 3.9787 8.5855 126.6922 61.6790 36.6207 175.9946 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 4.61 0.00 2.02 2.07 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 2.50 2.57 0.00 2 N 9.01 4.86 0.00 3.08 2.62 0.00 0.00 6.79 6.80 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 3 V 8.32 3.95 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.81 0.00 0.00 0.94 0.00 0.00 4 G 9.07 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 5 D 8.02 4.50 0.00 2.59 2.56 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 0.00 0.00 0.00 0.00 6 R 8.48 4.77 0.00 1.74 1.80 0.00 3.05 0.00 0.00 3.32 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.63 0.00 7 V 8.62 4.89 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 0.65 0.00 0.00 0.74 0.00 0.00 8 R 8.52 4.97 0.00 1.85 1.73 0.00 3.21 0.00 0.00 3.09 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.65 0.00 9 V 8.94 3.97 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 0.83 0.00 0.00 0.90 0.00 0.00 10 T 8.44 4.50 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 1.24 0.00 0.00 11 S 7.90 4.51 0.00 3.97 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 S 8.39 4.65 0.00 3.86 3.77 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.57 4.31 2.29 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 1.04 0.00 0.00 1.26 0.00 0.00 14 V 8.40 4.43 2.06 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 0.63 0.00 0.00 0.86 0.00 0.00 15 V 8.71 4.67 2.36 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 0.84 0.00 0.00 1.09 0.00 0.00 16 Y 9.09 4.94 0.00 3.02 3.01 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.50 4.90 0.00 3.39 3.46 0.00 5.53 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 H 8.04 3.70 0.00 2.78 2.90 0.00 5.68 0.00 0.00 0.00 0.00 6.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 P 0.00 4.23 0.00 2.14 2.16 0.00 2.76 0.00 0.00 3.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 2.11 0.00 20 E 7.95 4.23 0.00 1.47 1.51 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.39 0.00 21 H 8.01 4.80 0.00 2.90 3.07 0.00 5.64 0.00 0.00 0.00 0.00 5.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 K 8.14 4.10 0.00 1.77 1.63 0.00 1.91 0.00 0.00 1.70 0.00 0.00 2.75 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.37 1.05 7.81 23 K 9.00 4.20 0.00 1.98 2.05 0.00 1.63 0.00 0.00 1.78 0.00 0.00 3.07 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.41 7.81 24 T 7.83 5.00 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 1.27 0.00 0.00 25 A 8.65 3.53 1.14 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 0.00 0.00 26 F 8.58 4.66 0.00 2.79 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.97 4.70 0.00 2.42 2.20 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 28 L 8.51 3.92 0.00 1.82 1.67 1.25 0.94 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 29 Q 7.88 4.11 0.00 2.16 1.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.43 0.00 0.00 0.00 0.00 0.00 2.34 2.43 0.00 30 G 9.24 4.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 M 8.10 4.43 0.00 2.05 2.11 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.56 0.00 32 E 8.97 5.22 0.00 1.87 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 2.47 0.00 33 G 8.79 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.43 5.25 0.00 1.60 1.76 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 0.00 2.12 2.09 0.00 35 V 8.95 4.04 2.19 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 0.78 0.00 0.00 0.87 0.00 0.00 36 A 8.98 4.76 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 37 A 7.43 4.44 1.21 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 0.00 0.00 0.00 0.00 0.00 0.00 38 V 8.26 4.55 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.88 0.00 0.00 0.94 0.00 0.00 39 L 9.05 4.45 0.00 1.60 1.69 1.00 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 40 T 8.56 4.55 4.26 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 1.23 0.00 0.00 *41 E 7.68 4.82 0.00 1.95 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 1.82 0.00 42 W 8.87 4.54 0.00 3.32 3.16 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 43 Q 9.15 3.20 0.00 1.68 1.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.56 0.00 0.00 0.00 0.00 0.00 1.46 1.16 0.00 44 G 7.95 3.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 R 7.73 4.47 0.00 2.03 1.96 0.00 3.31 0.00 0.00 3.26 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.97 0.00 46 P 0.00 4.95 0.00 2.06 2.04 0.00 3.70 0.00 0.00 5.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.08 0.00 47 I 8.20 4.69 1.91 0.00 0.00 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.74 1.04 0.00 0.00 48 S 8.39 4.68 0.00 3.98 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 49 A 8.22 3.94 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 50 N 8.73 4.88 0.00 2.84 2.92 0.00 0.00 5.97 7.79 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 51 L 7.35 4.80 0.00 1.58 1.58 0.86 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.50 0.00 2.15 2.37 0.00 3.88 0.00 0.00 3.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.00 0.00 53 V 8.25 4.52 2.36 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 1.03 0.00 0.00 0.99 0.00 0.00 54 L 8.62 4.79 0.00 1.73 1.49 0.74 0.54 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 55 V 8.87 4.70 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 0.14 0.00 0.00 0.86 0.00 0.00 56 K 8.78 4.87 0.00 1.61 1.66 0.00 1.63 0.00 0.00 1.63 0.00 0.00 2.83 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.33 1.33 7.81 57 F 9.33 5.39 0.00 3.42 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 58 E 9.01 4.45 0.00 1.99 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.23 1.90 0.00 59 Q 8.88 3.58 0.00 2.26 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.76 6.71 0.00 0.00 0.00 0.00 0.00 2.27 2.39 0.00 60 R 8.23 3.85 0.00 1.93 1.80 0.00 3.20 0.00 0.00 3.15 7.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 1.16 0.00 61 F 7.98 5.32 0.00 3.05 3.16 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 62 K 7.86 5.05 0.00 1.74 1.62 0.00 1.58 0.00 0.00 1.68 0.00 0.00 2.85 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.23 1.34 7.81 63 A 8.79 4.66 1.19 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 0.00 0.00 0.00 64 H 8.46 5.28 0.00 2.87 3.39 0.00 5.84 0.00 0.00 0.00 0.00 6.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 F 9.13 5.08 0.00 3.04 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 66 R 9.55 4.57 0.00 2.01 1.90 0.00 3.16 0.00 0.00 3.22 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.84 1.66 0.00 67 P 0.00 4.33 0.00 2.20 2.12 0.00 3.63 0.00 0.00 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.14 2.11 0.00 68 D 8.08 4.64 0.00 2.79 2.80 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 69 E 8.32 4.99 0.00 2.38 2.19 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 2.36 2.32 0.00 70 V 7.13 4.87 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.87 0.00 0.00 71 T 8.41 4.62 4.21 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 0.00 0.00 0.00 1.19 0.00 0.00 72 L 8.67 4.29 0.00 1.61 1.58 1.02 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 73 I 8.59 3.98 1.90 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 1.08 0.69 0.90 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.