NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3762 8.3044 120.3487 54.9860 32.6219 174.5957 2 L 3.9024 8.3855 129.1920 54.5656 43.0185 174.4156 3 M 4.3969 8.7428 125.9318 54.3254 34.2464 174.8145 4 V 4.8544 8.3701 124.3391 61.2182 33.7855 174.9414 5 V 4.6550 8.8690 120.7908 58.8140 36.4942 173.7226 6 P 4.8239 0.0000 0.0000 62.2803 32.1725 177.5751 7 L 3.9423 8.9501 124.3165 58.1235 42.2912 179.4573 8 S 4.1727 8.2003 112.7789 60.7337 62.7500 175.1147 9 E 4.5696 8.1822 118.7519 56.3363 29.6936 175.6387 10 M 4.5811 7.9078 119.1854 53.8741 33.7395 175.4184 11 G 4.2264 9.4947 110.1978 42.4332 0.0000 170.6954 12 P 4.4385 0.0000 0.0000 64.4110 31.6558 176.3377 13 G 4.1372 8.9840 111.0798 45.5043 0.0000 173.9499 14 D 4.6060 8.1943 119.6687 54.4264 42.0194 175.9598 15 K 5.0627 8.3937 120.1877 55.1649 36.6951 175.4335 16 G 4.3231 8.6124 108.6428 46.0935 0.0000 171.4682 17 I 5.0504 8.3671 120.4761 58.9903 40.0565 176.0676 18 V 4.0555 8.8598 127.8944 63.4593 31.8513 176.6545 19 V 4.2488 8.8207 120.4811 62.3436 34.1130 175.6478 20 N 4.8134 7.8372 116.1945 52.5195 42.3537 173.1318 21 I 4.8288 8.2924 125.7724 59.5662 39.2165 175.0306 22 L 4.1705 8.8039 128.4723 54.6131 42.4148 177.0434 23 G 4.1499 9.6454 112.4265 44.6118 0.0000 175.7624 24 G 3.5997 8.4193 111.4762 46.8578 0.0000 175.9585 *25 H 4.1064 8.6961 118.9838 60.1478 27.9256 174.9201 26 N 4.5368 8.0745 118.2291 55.8401 38.4239 177.3071 27 A 3.9276 7.9140 121.6343 55.3274 18.5301 179.4486 28 R 3.8406 8.0360 116.3625 59.8375 28.9037 179.4198 29 Q 3.9677 8.0039 117.1964 58.8067 28.4456 178.9108 30 K 4.2314 7.8819 118.8437 59.3274 32.3417 178.9921 31 L 4.1500 8.1830 119.5328 57.1986 41.6621 179.6788 32 V 3.6320 8.0678 119.6907 64.3837 31.1342 178.0962 33 S 4.2707 7.3609 113.3393 59.9821 62.8958 174.5163 34 M 2.9202 7.3995 121.4986 54.4780 31.8742 176.7910 35 G 3.8291 7.9626 106.1849 45.8066 0.0000 175.0743 36 L 4.3236 7.3895 120.1330 53.4855 40.6646 175.5819 37 T 4.6561 7.6689 116.4812 58.8398 70.8706 171.3437 38 P 4.5728 0.0000 0.0000 64.4855 31.6108 176.5527 39 G 4.0054 9.0475 112.0016 45.1285 0.0000 173.8988 40 A 4.2202 7.8750 121.6174 52.4163 19.6351 176.5120 41 T 4.9934 8.3781 116.8462 62.0269 70.6227 174.0773 42 I 4.7828 8.8240 125.8971 59.1689 41.5675 173.6013 43 Q 5.1266 8.9188 129.6234 54.2722 31.9272 174.1700 44 V 4.2546 8.6903 126.7565 62.4825 32.2800 176.0269 45 L 4.4263 9.0477 128.1579 56.3698 43.2983 176.8304 46 E 4.8024 7.8491 115.5589 55.4892 34.0275 174.3319 47 S 5.0783 8.1877 115.3648 57.9460 65.6981 172.8419 48 H 5.0027 8.3289 118.4556 53.9906 32.7550 173.8869 49 P 4.0612 0.0000 0.0000 65.4552 31.3558 177.0941 50 M 4.5190 7.6985 111.4146 53.8393 31.9679 176.6629 51 G 3.8967 7.9307 110.4496 44.1502 0.0000 171.2315 52 P 4.6749 0.0000 0.0000 62.4507 33.5860 174.8358 53 I 4.7594 8.7604 120.7813 59.9238 39.4569 175.1342 54 I 5.0043 8.8165 128.0787 59.7301 39.0347 174.9375 55 I 5.0641 8.9882 120.4051 59.0329 41.5380 174.1335 56 S 5.1712 9.1760 117.3872 56.5102 65.3139 172.7351 57 V 4.5903 8.8955 127.0185 61.2656 34.2976 175.5476 58 G 4.0355 9.8146 117.4344 46.7943 0.0000 173.9320 59 G 3.8737 8.5625 105.1120 45.1161 0.0000 173.8835 60 V 4.2971 7.7606 120.1818 60.8255 34.0016 174.6859 61 R 4.8995 8.1652 126.3694 55.3775 31.3045 175.7721 62 F 5.0101 9.2586 121.1655 55.6765 43.6920 173.3863 63 A 5.2481 8.7763 122.8569 50.5626 20.7630 176.2059 64 I 4.6235 8.9704 122.0504 58.9346 42.0059 175.1574 65 G 4.1164 8.5792 116.0497 44.8379 0.0000 174.7773 66 K 3.9937 8.8434 121.1396 59.2043 31.8015 179.7716 67 G 3.6298 8.0113 104.3503 47.9846 0.0000 175.0185 68 L 4.0885 7.8968 122.7939 57.4842 42.1875 178.6339 69 A 4.1574 8.3959 121.0000 54.8699 18.0246 179.6993 70 G 3.6981 7.9390 103.5205 47.5789 0.0000 175.2657 71 R 4.4177 8.0025 118.9041 56.0565 30.3076 175.6130 72 V 4.4589 7.4091 120.5951 61.7081 32.9547 174.3402 73 M 4.8886 8.8712 129.1360 54.2085 33.7374 175.6957 74 V 4.8922 8.9557 123.6045 60.9248 35.3853 174.1938 75 R 4.8773 8.8529 124.6871 54.7891 30.8834 176.1275 76 K 4.5156 8.6889 124.1688 56.2689 33.0506 177.3850 77 L 4.2554 8.5499 122.6467 55.0034 41.7230 176.6130 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 4.38 0.00 1.97 2.08 0.00 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.60 0.00 2 L 8.39 3.90 0.00 1.71 1.55 0.92 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 3 M 8.74 4.40 0.00 1.98 1.99 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 2.64 2.47 0.00 4 V 8.37 4.85 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 0.82 0.00 0.00 0.93 0.00 0.00 5 V 8.87 4.65 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 0.66 0.00 0.00 0.93 0.00 0.00 6 P 0.00 4.82 0.00 2.17 2.13 0.00 3.76 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 2.24 2.07 0.00 7 L 8.95 3.94 0.00 1.68 1.88 0.93 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 8 S 8.20 4.17 0.00 4.04 4.34 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.18 4.57 0.00 2.08 2.01 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 2.27 2.26 0.00 10 M 7.91 4.58 0.00 2.10 2.11 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.74 2.47 0.00 11 G 9.49 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 0.00 0.00 0.00 0.00 12 P 0.00 4.44 0.00 2.03 2.17 0.00 3.68 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.16 0.00 13 G 8.98 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 0.00 0.00 0.00 14 D 8.19 4.61 0.00 2.65 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.39 5.06 0.00 1.66 1.65 0.00 1.70 0.00 0.00 1.82 0.00 0.00 2.84 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.41 1.41 7.81 16 G 8.61 4.32 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 0.00 17 I 8.37 5.05 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 1.12 0.84 0.95 0.00 0.00 18 V 8.86 4.06 2.25 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 1.08 0.00 0.00 0.93 0.00 0.00 19 V 8.82 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 0.75 0.00 0.00 0.98 0.00 0.00 20 N 7.84 4.81 0.00 2.80 2.59 0.00 0.00 7.08 7.74 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 21 I 8.29 4.83 1.86 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 1.33 1.01 0.89 0.00 0.00 22 L 8.80 4.17 0.00 1.47 1.59 0.92 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 23 G 9.65 4.15 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 0.00 0.00 0.00 0.00 0.00 0.00 24 G 8.42 3.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 H 8.70 4.11 0.00 2.93 3.08 0.00 7.20 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 N 8.07 4.54 0.00 2.71 2.88 0.00 0.00 6.84 7.49 0.00 0.00 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 A 7.91 3.93 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 28 R 8.04 3.84 0.00 1.99 1.99 0.00 3.12 0.00 0.00 3.16 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 29 Q 8.00 3.97 0.00 2.12 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.38 6.81 0.00 0.00 0.00 0.00 0.00 2.36 2.55 0.00 30 K 7.88 4.23 0.00 1.97 1.84 0.00 1.68 0.00 0.00 1.69 0.00 0.00 3.15 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.45 1.46 7.81 31 L 8.18 4.15 0.00 1.72 1.77 0.92 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 32 V 8.07 3.63 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 0.82 0.00 0.00 0.90 0.00 0.00 33 S 7.36 4.27 0.00 4.14 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 34 M 7.40 2.92 0.00 1.37 1.81 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 1.25 0.00 35 G 7.96 3.83 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 0.00 0.00 0.00 36 L 7.39 4.32 0.00 1.71 1.62 0.86 0.77 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 37 T 7.67 4.66 4.22 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 0.00 0.00 0.00 1.20 0.00 0.00 38 P 0.00 4.57 0.00 2.07 2.00 0.00 3.68 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 2.02 2.09 0.00 39 G 9.05 4.01 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 0.00 0.00 0.00 40 A 7.88 4.22 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 41 T 8.38 4.99 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 1.25 0.00 0.00 42 I 8.82 4.78 1.89 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 1.13 1.53 0.96 0.00 0.00 43 Q 8.92 5.13 0.00 2.15 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.25 6.69 0.00 0.00 0.00 0.00 0.00 2.24 2.37 0.00 44 V 8.69 4.25 2.24 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 1.01 0.00 0.00 0.94 0.00 0.00 45 L 9.05 4.43 0.00 1.63 1.69 0.91 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 46 E 7.85 4.80 0.00 1.89 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 2.30 2.32 0.00 47 S 8.19 5.08 0.00 3.83 3.65 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 48 H 8.33 5.00 0.00 3.44 3.13 0.00 5.90 0.00 0.00 0.00 0.00 6.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 P 0.00 4.06 0.00 2.07 2.08 0.00 3.68 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 2.15 0.00 50 M 7.70 4.52 0.00 2.08 2.10 0.00 0.00 0.00 0.00 0.00 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.43 2.42 0.00 51 G 7.93 3.90 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 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.67 0.00 2.16 2.23 0.00 3.67 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 2.01 0.00 53 I 8.76 4.76 1.90 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 1.25 0.64 1.00 0.00 0.00 54 I 8.82 5.00 1.89 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 1.06 0.92 0.00 0.00 55 I 8.99 5.06 1.93 0.00 0.00 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.48 0.95 0.00 0.00 56 S 9.18 5.17 0.00 3.84 3.72 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 57 V 8.90 4.59 2.27 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 1.12 0.00 0.00 1.04 0.00 0.00 58 G 9.81 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 0.00 0.00 0.00 59 G 8.56 3.87 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 0.00 0.00 0.00 60 V 7.76 4.30 2.25 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 0.51 0.00 0.00 0.93 0.00 0.00 61 R 8.17 4.90 0.00 1.58 1.74 0.00 3.17 0.00 0.00 3.18 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.56 0.00 62 F 9.26 5.01 0.00 2.96 2.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 A 8.78 5.25 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 64 I 8.97 4.62 1.90 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 1.16 1.55 0.98 0.00 0.00 65 G 8.58 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 K 8.84 3.99 0.00 1.82 1.89 0.00 1.84 0.00 0.00 1.83 0.00 0.00 3.11 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.55 1.53 7.81 67 G 8.01 3.63 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 0.00 0.00 0.00 68 L 7.90 4.09 0.00 1.76 1.66 0.90 0.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 0.00 0.00 0.00 0.00 0.00 0.00 69 A 8.40 4.16 1.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 G 7.94 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 71 R 8.00 4.42 0.00 1.93 2.12 0.00 3.42 0.00 0.00 3.09 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.76 0.00 72 V 7.41 4.46 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 0.99 0.00 0.00 0.91 0.00 0.00 73 M 8.87 4.89 0.00 1.96 1.96 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.56 2.61 0.00 74 V 8.96 4.89 2.17 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 1.13 0.00 0.00 0.93 0.00 0.00 75 R 8.85 4.88 0.00 1.90 2.05 0.00 2.83 0.00 0.00 3.17 7.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.60 0.00 76 K 8.69 4.52 0.00 1.68 1.79 0.00 1.69 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.48 1.42 7.81 77 L 8.55 4.26 0.00 1.73 1.57 0.92 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.