NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -2 S 4.4981 8.1933 115.3031 58.3747 63.3640 172.4451 -1 H 4.6211 8.5887 124.4229 52.8143 31.8612 171.3991 *4 L 4.1420 8.7304 126.0683 54.8199 43.9708 175.2234 5 A 5.0823 8.9527 127.2106 50.1047 22.5664 174.8627 6 V 4.7224 8.6503 119.4071 60.9645 35.0909 174.4588 7 V 4.9366 9.3800 127.3904 60.2815 33.7757 175.1231 8 G 4.2963 8.4100 115.7011 45.9288 0.0000 171.4640 9 D 5.4482 8.4059 118.8550 51.7190 39.8146 175.4581 10 P 4.4668 0.0000 0.0000 65.8217 30.5125 178.3831 11 D 4.4520 8.1706 117.2628 57.1561 40.9691 177.9294 12 F 4.3418 8.3681 120.1849 60.9209 39.5986 176.4830 13 T 4.7335 8.4313 107.5386 62.3504 68.8279 176.4560 14 I 3.7987 7.4009 121.4150 64.2556 38.5960 177.1152 15 G 3.4471 7.7999 107.9489 47.9700 0.0000 173.9074 16 F 4.5092 7.3869 118.4855 58.0337 38.8996 177.4993 *18 L 4.1940 7.9489 122.5001 54.7108 43.2233 177.5388 19 A 4.3625 7.4668 118.4170 52.0632 18.4082 177.4384 20 G 4.0762 8.2398 107.5340 46.3011 0.0000 174.9604 21 I 3.8576 7.4121 121.0616 61.7215 37.2877 175.9113 22 S 4.6801 8.6297 118.5968 57.9982 64.3740 174.2439 23 D 4.8823 7.9493 119.2925 53.6147 39.4966 174.8659 24 I 4.9330 7.3587 120.0736 60.2731 40.0348 176.9964 25 Y 4.4270 9.0652 123.9439 56.1418 39.7954 174.6681 26 E 4.8380 8.8184 124.6156 55.9735 30.0457 176.6691 27 V 4.5134 8.7055 124.8503 60.3568 34.4965 175.1078 28 T 4.4042 8.7652 110.5063 63.0732 71.0272 174.0305 29 S 4.2074 9.1626 117.5983 57.2004 63.8446 175.0967 30 D 4.2132 8.6508 123.8713 57.1698 41.2660 178.8505 31 E 3.9539 8.0397 117.7525 59.7143 29.8329 178.8519 32 E 4.0006 8.2376 120.4415 58.5524 29.3995 179.4734 33 I 3.5484 7.5535 119.4775 64.4563 37.2325 178.2697 34 V 3.5347 7.3283 117.4911 65.7753 31.2160 178.0536 35 K 4.3689 8.1745 119.9061 58.9693 32.1037 178.2309 36 A 4.2989 7.9571 122.4914 54.7617 18.3231 179.7263 37 V 3.5545 7.8180 116.1628 66.1771 31.5887 178.1749 38 E 3.9567 8.0823 118.3192 59.3422 29.1957 178.9279 39 D 4.3977 8.7466 119.5662 57.4903 40.4680 179.3123 40 V 3.6597 7.9515 119.8945 64.6926 31.0014 177.8148 41 L 4.2780 7.6363 117.4325 55.9936 41.7552 178.0649 42 K 4.2649 7.9732 118.8167 56.6771 32.5759 176.5725 43 R 4.3608 7.1142 116.9744 56.0655 30.8232 175.6773 44 D 4.9395 8.5202 115.7579 53.0927 40.2743 175.7779 45 D 5.0721 8.0041 118.1550 52.1765 39.8403 175.4833 46 V 4.2197 7.9592 119.7155 62.0969 32.9197 174.9904 47 G 4.0903 8.4406 114.8216 47.3561 0.0000 173.0085 48 V 5.1513 7.3462 118.9860 60.3870 34.9707 173.4964 49 V 4.7551 8.1590 122.4247 60.2336 34.1366 174.9654 50 I 4.7719 8.6401 126.2138 59.4777 39.0399 175.0915 *52 K 4.1242 8.3292 122.3568 56.1497 32.7795 176.0900 53 Q 4.0248 9.0317 124.7415 59.3060 29.1112 178.2800 54 E 4.1505 8.0626 110.8899 57.6809 29.4046 176.5833 55 Y 4.6758 8.0404 119.9907 59.3752 39.3677 178.6639 56 L 4.0502 8.0920 120.8550 57.0510 41.2977 184.7623 57 K 4.1106 8.1678 117.5131 59.7029 32.2119 177.7537 58 K 4.1792 7.5793 115.5435 57.0140 32.0581 176.4595 59 L 4.6224 7.8542 120.1790 51.8851 43.4853 174.7312 60 P 4.2733 0.0000 0.0000 62.2155 31.9984 175.6656 61 P 4.2713 0.0000 0.0000 65.6501 30.9085 178.7977 62 V 3.5553 7.5694 116.0912 65.7837 31.8517 177.3131 63 L 4.0524 8.4219 120.4382 58.0476 41.8008 178.7298 64 R 4.0766 8.1258 119.4572 59.0286 29.9164 177.5688 65 R 4.5387 7.6181 117.3194 56.4555 30.1966 180.8108 66 E 4.4078 8.4106 118.4851 58.2646 30.3992 180.8141 67 I 4.1952 7.3344 110.6063 60.8954 37.8550 176.9162 68 D 4.0864 7.7433 124.3308 58.6369 41.2076 178.2618 69 E 4.0589 8.3147 113.0488 58.7626 29.7716 180.5383 70 K 3.9372 7.4423 118.6401 57.7148 30.0077 178.3781 71 V 3.7654 7.8297 117.7395 63.3478 32.1887 178.8229 72 E 4.7804 7.5632 114.8395 53.5979 33.5558 175.5197 73 P 4.8267 0.0000 0.0000 61.9869 33.0358 175.5479 74 T 4.5865 8.5622 117.0690 62.8274 69.9903 174.2686 75 F 4.8317 8.9947 124.2778 56.2537 40.6288 175.6817 76 V 4.4209 8.7063 122.5700 61.2273 33.8500 174.0745 77 S 4.8596 8.7031 123.2648 57.0305 64.8288 173.6672 78 V 4.1165 8.3345 124.3902 61.2388 32.8686 176.0086 79 G 3.7574 8.6715 116.1115 45.8986 0.0000 172.8391 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 -2 S 8.19 4.50 0.00 3.89 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 -1 H 8.59 4.62 0.00 3.15 3.16 0.00 5.98 0.00 0.00 0.00 0.00 6.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *4 L 8.73 4.14 0.00 1.61 1.60 0.91 0.84 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 5 A 8.95 5.08 1.30 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 0.00 0.00 0.00 6 V 8.65 4.72 1.95 0.00 0.00 0.00 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 0.35 0.00 0.00 7 V 9.38 4.94 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 0.92 0.00 0.00 0.80 0.00 0.00 8 G 8.41 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 0.00 0.00 0.00 0.00 9 D 8.41 5.45 0.00 2.94 2.92 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 0.00 0.00 0.00 0.00 10 P 0.00 4.47 0.00 2.33 2.44 0.00 3.94 0.00 0.00 3.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.00 0.00 11 D 8.17 4.45 0.00 2.85 2.85 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 F 8.37 4.34 0.00 3.14 3.33 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 13 T 8.43 4.73 4.44 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 1.63 0.00 0.00 14 I 7.40 3.80 2.06 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 1.44 0.66 0.94 0.00 0.00 15 G 7.80 3.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 F 7.39 4.51 0.00 3.44 2.99 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 *18 L 7.95 4.19 0.00 1.61 1.74 0.88 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.08 0.00 0.00 0.00 0.00 0.00 0.00 19 A 7.47 4.36 1.34 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 0.00 0.00 20 G 8.24 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 0.00 0.00 0.00 0.00 21 I 7.41 3.86 2.05 0.00 0.00 1.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.65 0.90 0.00 0.00 22 S 8.63 4.68 0.00 3.91 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 23 D 7.95 4.88 0.00 2.71 2.75 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 0.00 0.00 0.00 24 I 7.36 4.93 1.88 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 1.43 0.64 1.10 0.00 0.00 25 Y 9.07 4.43 0.00 2.95 2.91 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 0.00 0.00 0.00 0.00 26 E 8.82 4.84 0.00 1.90 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 2.38 2.40 0.00 27 V 8.71 4.51 2.14 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 0.84 0.00 0.00 0.91 0.00 0.00 28 T 8.77 4.40 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 29 S 9.16 4.21 0.00 3.98 4.02 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 30 D 8.65 4.21 0.00 2.67 2.65 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 31 E 8.04 3.95 0.00 2.21 2.16 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 2.34 2.37 0.00 32 E 8.24 4.00 0.00 2.10 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 0.00 2.33 2.35 0.00 33 I 7.55 3.55 1.86 0.00 0.00 0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.49 0.61 0.00 0.00 34 V 7.33 3.53 2.04 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 0.96 0.00 0.00 0.97 0.00 0.00 35 K 8.17 4.37 0.00 1.88 1.93 0.00 1.77 0.00 0.00 1.78 0.00 0.00 3.01 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.81 1.33 7.81 36 A 7.96 4.30 1.32 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 37 V 7.82 3.55 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 1.10 0.00 0.00 1.05 0.00 0.00 38 E 8.08 3.96 0.00 2.28 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 2.50 0.00 39 D 8.75 4.40 0.00 2.85 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 V 7.95 3.66 1.48 0.00 0.00 0.00 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 0.80 0.00 0.00 41 L 7.64 4.28 0.00 1.93 1.79 0.90 1.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.82 0.00 0.00 0.00 0.00 0.00 0.00 42 K 7.97 4.26 0.00 1.96 1.96 0.00 1.81 0.00 0.00 1.72 0.00 0.00 3.04 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.43 1.48 7.81 43 R 7.11 4.36 0.00 2.03 2.07 0.00 3.33 0.00 0.00 3.42 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 1.89 0.00 44 D 8.52 4.94 0.00 2.73 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 45 D 8.00 5.07 0.00 2.76 2.73 0.00 0.00 0.00 0.00 0.00 0.00 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 7.96 4.22 2.05 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 0.76 0.00 0.00 0.96 0.00 0.00 47 G 8.44 4.09 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 V 7.35 5.15 2.05 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 0.71 0.00 0.00 0.92 0.00 0.00 49 V 8.16 4.76 1.66 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 -0.80 0.00 0.00 0.67 0.00 0.00 50 I 8.64 4.77 1.58 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.23 0.95 0.00 0.00 *52 K 8.33 4.12 0.00 0.79 1.09 0.00 1.74 0.00 0.00 1.56 0.00 0.00 2.38 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.30 1.01 7.81 53 Q 9.03 4.02 0.00 2.06 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.91 6.96 0.00 0.00 0.00 0.00 0.00 2.36 2.45 0.00 54 E 8.06 4.15 0.00 2.19 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 0.00 2.11 2.60 0.00 55 Y 8.04 4.68 0.00 3.10 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 56 L 8.09 4.05 0.00 1.57 1.67 0.92 0.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 0.00 0.00 0.00 0.00 0.00 0.00 57 K 8.17 4.11 0.00 1.85 2.00 0.00 1.55 0.00 0.00 1.72 0.00 0.00 3.20 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.44 1.49 7.81 58 K 7.58 4.18 0.00 2.02 1.94 0.00 1.38 0.00 0.00 1.72 0.00 0.00 3.03 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.42 1.38 7.81 59 L 7.85 4.62 0.00 1.63 1.52 0.88 0.95 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 60 P 0.00 4.27 0.00 2.14 1.96 0.00 3.60 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 2.08 2.08 0.00 61 P 0.00 4.27 0.00 2.12 2.12 0.00 3.57 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 2.11 2.16 0.00 62 V 7.57 3.56 2.05 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 0.81 0.00 0.00 0.91 0.00 0.00 63 L 8.42 4.05 0.00 1.74 1.61 0.89 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 0.00 0.00 0.00 0.00 0.00 0.00 64 R 8.13 4.08 0.00 1.77 1.90 0.00 3.21 0.00 0.00 3.33 7.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.70 0.00 65 R 7.62 4.54 0.00 1.88 1.74 0.00 3.31 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.48 1.40 0.00 66 E 8.41 4.41 0.00 1.84 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 2.17 2.10 0.00 67 I 7.33 4.20 1.21 0.00 0.00 0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.40 0.34 0.00 0.00 68 D 7.74 4.09 0.00 2.61 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 69 E 8.31 4.06 0.00 2.03 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 1.91 0.00 70 K 7.44 3.94 0.00 1.74 1.95 0.00 1.70 0.00 0.00 1.85 0.00 0.00 3.07 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.55 1.50 7.81 71 V 7.83 3.77 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 0.70 0.00 0.00 0.93 0.00 0.00 72 E 7.56 4.78 0.00 1.93 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 2.13 1.86 0.00 73 P 0.00 4.83 0.00 1.87 2.14 0.00 3.87 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 2.05 1.91 0.00 74 T 8.56 4.59 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 1.27 0.00 0.00 75 F 8.99 4.83 0.00 2.85 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 76 V 8.71 4.42 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 1.03 0.00 0.00 0.93 0.00 0.00 77 S 8.70 4.86 0.00 3.91 3.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 V 8.33 4.12 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 0.92 0.00 0.00 1.18 0.00 0.00 79 G 8.67 3.76 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 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.