NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3575 8.2931 120.2906 55.3065 34.0482 174.1628 2 G 3.8695 7.6240 108.9823 46.4704 0.0000 170.6145 3 G 3.8081 9.3965 109.9685 45.8249 0.0000 169.6951 4 Y 5.0922 9.1620 118.6807 56.1775 42.9435 174.7805 5 V 4.4073 8.7537 121.3999 61.3231 33.7467 174.0733 6 N 5.2016 9.2221 126.5543 52.1475 40.3702 174.1190 7 I 4.9482 9.2053 125.1973 59.3287 40.4767 174.3316 8 K 4.8957 9.4917 129.1846 54.7507 34.4453 175.0425 9 T 5.1642 8.6082 117.5129 60.0538 72.0464 173.0119 10 F 4.8620 8.5036 120.6209 55.5541 41.5163 175.7371 11 T 4.4378 8.6912 119.8440 64.9714 68.9752 173.0049 12 H 4.8587 8.7922 118.7096 53.8000 32.0770 171.5859 13 P 4.5987 0.0000 0.0000 63.1308 32.0454 176.8161 14 A 4.5932 8.3887 122.6655 50.5612 19.4875 177.1174 15 G 4.0129 8.3596 106.8643 44.3049 0.0000 170.4494 16 E 4.1077 8.3878 120.4148 57.2941 30.0609 177.5955 17 G 3.9661 9.0589 113.6041 45.3647 0.0000 172.3092 18 K 5.1903 7.3640 118.5463 54.6988 36.3862 174.3652 19 E 5.0255 8.5599 117.2976 56.0794 33.4949 174.6485 20 V 4.5798 8.1355 120.6263 61.0025 33.6812 174.9897 21 K 4.4925 8.6773 127.7504 55.5023 33.0553 177.0645 22 G 3.9241 8.9492 110.8876 46.1272 0.0000 172.5191 23 M 4.9782 8.9065 118.9149 53.3994 35.5718 173.5975 24 E 4.7885 8.4470 118.2575 54.3840 32.5976 175.8484 25 V 4.8490 8.8882 123.4026 60.2941 35.5501 174.0197 26 S 5.2397 9.3248 119.6223 56.8824 65.4922 173.1616 27 V 4.5817 8.5093 124.4009 60.0367 34.3360 172.8715 28 P 4.0388 0.0000 0.0000 63.2770 31.8860 176.7104 29 F 3.8709 8.9510 126.3847 61.5182 39.3663 177.2028 30 E 3.9518 8.1807 118.0931 59.3312 29.3024 178.6407 31 I 3.6890 7.5439 117.9859 64.5401 37.1864 177.3393 32 Y 3.8062 7.7374 120.4432 60.6069 38.3786 178.2122 33 S 3.9634 7.8365 114.3318 61.3863 63.1207 175.8316 34 N 4.6211 7.8561 118.4343 54.1571 38.4012 174.9728 35 E 4.5035 7.4397 117.1413 55.7377 32.9168 174.2231 36 H 4.9869 8.3589 120.4279 54.4946 31.1071 172.6823 37 R 4.2821 9.5320 123.3866 54.6776 30.9689 175.5379 38 I 4.2973 8.2805 126.4647 59.9924 37.4659 174.9359 39 A 4.2884 8.2676 128.0981 52.0830 20.0515 175.2076 40 D 4.5192 7.7973 112.8311 53.0720 41.7363 174.8814 41 A 4.6409 8.3720 119.8509 52.7949 19.4390 176.8440 42 H 4.9994 7.9932 114.1621 56.3520 28.3170 174.3962 43 Y 5.6626 7.6323 114.1425 55.9655 41.8219 174.7231 44 Q 4.4958 9.7336 118.2998 54.6317 33.4675 174.1705 45 T 4.9719 7.8735 115.6743 60.5624 71.1185 172.9198 46 F 5.1222 8.8602 125.6020 55.3073 43.4369 172.1972 47 P 5.1659 0.0000 0.0000 62.8413 32.5449 175.2923 48 S 4.6014 9.0335 115.5776 57.4611 66.2959 175.2518 49 E 3.9168 8.9945 120.3140 58.6022 29.4571 177.7129 50 K 4.6667 7.6041 115.1070 53.7020 35.2902 175.5997 51 A 3.4100 7.6793 123.9743 52.2264 18.4515 177.9053 52 A 3.9753 8.6621 126.9932 53.6108 18.9959 176.8214 53 Y 5.1290 7.0454 111.9865 56.2695 40.9566 176.2530 54 T 3.9490 8.5890 118.1249 67.0021 68.9013 175.3252 55 T 4.2612 7.8822 119.5490 63.1169 69.4362 173.9850 56 V 4.8389 8.1839 126.7709 60.5665 33.8755 175.2815 57 V 4.1004 8.7807 129.4330 63.5365 31.2005 176.1011 58 T 4.2029 8.9200 118.9385 64.1832 69.4749 174.3066 59 D 4.5466 7.6629 119.8118 51.2980 43.0807 175.6486 60 A 4.1126 8.6067 120.2520 55.5783 18.2153 179.5579 61 A 4.0383 8.0905 118.6463 55.1253 18.6200 179.1386 62 D 4.3592 8.6342 116.7453 57.1620 41.2604 178.4103 63 W 4.5716 8.2250 128.6953 60.5847 30.7801 178.0365 64 R 3.5650 7.8250 117.6105 59.5444 29.4727 179.2066 65 T 3.7857 7.6635 114.6421 66.6419 68.3064 177.0375 66 K 3.9358 7.7157 118.9141 59.3010 32.4453 178.5923 67 N 3.8046 7.9127 117.3440 56.4973 38.6710 176.7883 68 A 4.0640 7.7730 121.7273 55.0266 18.1997 179.3323 69 A 4.0111 7.5650 118.2041 54.9231 18.4776 179.1541 70 M 3.9566 7.2777 115.8642 56.8112 32.0143 176.8041 71 F 4.9894 7.5946 115.2025 57.0516 40.9676 175.0309 72 T 4.3571 7.7732 118.2693 61.7625 68.8046 172.7473 73 P 4.8076 0.0000 0.0000 62.7221 32.3076 176.0231 74 T 4.7489 9.0992 113.0429 58.8914 72.5936 171.4239 75 P 4.6920 0.0000 0.0000 63.2196 31.7932 176.6086 76 V 3.8426 8.6448 120.6942 62.7803 32.3850 177.3708 *77 S 4.3657 8.3455 119.2187 59.0613 64.0619 175.5528 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 8.29 4.36 0.00 1.62 1.63 0.00 0.00 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.35 2.36 0.00 2 G 7.62 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 3 G 9.40 3.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 Y 9.16 5.09 0.00 2.84 2.77 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 5 V 8.75 4.41 1.16 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 0.24 0.00 0.00 0.62 0.00 0.00 6 N 9.22 5.20 0.00 2.69 2.32 0.00 0.00 6.35 7.37 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 7 I 9.21 4.95 2.00 0.00 0.00 0.61 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 0.51 1.07 0.00 0.00 8 K 9.49 4.90 0.00 1.75 1.66 0.00 1.53 0.00 0.00 1.67 0.00 0.00 2.52 0.00 0.00 2.92 0.00 0.00 0.00 0.00 0.44 0.86 7.81 9 T 8.61 5.16 4.28 0.00 0.00 0.00 0.00 0.00 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 10 F 8.50 4.86 0.00 2.97 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 11 T 8.69 4.44 4.29 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 1.22 0.00 0.00 12 H 8.79 4.86 0.00 3.19 3.28 0.00 5.47 0.00 0.00 0.00 0.00 6.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 P 0.00 4.60 0.00 1.97 2.03 0.00 3.71 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00 14 A 8.39 4.59 1.17 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 0.00 0.00 15 G 8.36 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 16 E 8.39 4.11 0.00 1.94 1.88 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 2.29 2.31 0.00 17 G 9.06 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 0.00 0.00 0.00 18 K 7.36 5.19 0.00 1.90 1.69 0.00 1.70 0.00 0.00 1.70 0.00 0.00 3.12 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.33 1.34 7.81 19 E 8.56 5.03 0.00 2.13 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 2.24 2.14 0.00 20 V 8.14 4.58 1.87 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 1.00 0.00 0.00 0.92 0.00 0.00 21 K 8.68 4.49 0.00 1.75 1.68 0.00 1.78 0.00 0.00 1.69 0.00 0.00 2.97 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.41 1.49 7.81 22 G 8.95 3.92 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 0.00 0.00 0.00 23 M 8.91 4.98 0.00 1.96 2.05 0.00 0.00 0.00 0.00 0.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.44 0.00 24 E 8.45 4.79 0.00 1.36 1.12 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 1.47 1.82 0.00 25 V 8.89 4.85 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 1.03 0.00 0.00 1.12 0.00 0.00 26 S 9.32 5.24 0.00 3.66 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 27 V 8.51 4.58 1.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.35 0.00 0.00 0.10 0.00 0.00 28 P 0.00 4.04 0.00 2.03 1.83 0.00 3.65 0.00 0.00 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.13 2.15 0.00 29 F 8.95 3.87 0.00 3.21 2.98 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 0.00 0.00 0.00 30 E 8.18 3.95 0.00 2.16 1.93 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 2.40 2.50 0.00 31 I 7.54 3.69 1.93 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 1.55 0.64 0.94 0.00 0.00 32 Y 7.74 3.81 0.00 2.59 2.67 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 0.00 0.00 0.00 0.00 33 S 7.84 3.96 0.00 3.82 3.05 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 34 N 7.86 4.62 0.00 2.86 2.92 0.00 0.00 6.80 6.99 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 35 E 7.44 4.50 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 2.15 2.13 0.00 36 H 8.36 4.99 0.00 3.27 3.04 0.00 5.55 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 37 R 9.53 4.28 0.00 1.65 1.89 0.00 3.07 0.00 0.00 3.13 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 1.39 0.00 38 I 8.28 4.30 1.86 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 1.22 0.79 0.80 0.00 0.00 39 A 8.27 4.29 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 D 7.80 4.52 0.00 2.77 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 41 A 8.37 4.64 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 42 H 7.99 5.00 0.00 3.24 3.35 0.00 5.58 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 Y 7.63 5.66 0.00 3.03 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 44 Q 9.73 4.50 0.00 2.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.79 0.00 0.00 0.00 0.00 0.00 2.55 2.73 0.00 45 T 7.87 4.97 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 1.31 0.00 0.00 46 F 8.86 5.12 0.00 2.93 2.81 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 5.17 0.00 2.11 2.12 0.00 3.93 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 2.04 2.03 0.00 48 S 9.03 4.60 0.00 3.83 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 49 E 8.99 3.92 0.00 1.99 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 0.00 2.30 2.33 0.00 50 K 7.60 4.67 0.00 1.64 1.59 0.00 1.74 0.00 0.00 1.69 0.00 0.00 2.93 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.32 1.41 7.81 51 A 7.68 3.41 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 8.66 3.98 0.79 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 53 Y 7.05 5.13 0.00 2.97 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 54 T 8.59 3.95 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 1.22 0.00 0.00 55 T 7.88 4.26 4.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 56 V 8.18 4.84 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.83 0.00 0.00 0.91 0.00 0.00 57 V 8.78 4.10 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 0.98 0.00 0.00 1.16 0.00 0.00 58 T 8.92 4.20 4.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.00 0.00 59 D 7.66 4.55 0.00 2.96 2.83 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 60 A 8.61 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 61 A 8.09 4.04 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 62 D 8.63 4.36 0.00 2.97 2.94 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 63 W 8.23 4.57 0.00 3.41 3.27 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 64 R 7.82 3.57 0.00 2.02 1.88 0.00 3.13 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 1.65 1.83 0.00 65 T 7.66 3.79 4.39 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 1.19 0.00 0.00 66 K 7.72 3.94 0.00 1.94 1.99 0.00 1.93 0.00 0.00 1.75 0.00 0.00 3.50 0.00 0.00 3.09 0.00 0.00 0.00 0.00 1.53 1.75 7.81 67 N 7.91 3.80 0.00 1.44 2.03 0.00 0.00 7.11 8.57 0.00 0.00 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 A 7.77 4.06 1.36 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 0.00 0.00 0.00 0.00 0.00 0.00 69 A 7.56 4.01 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 70 M 7.28 3.96 0.00 1.29 1.00 0.00 0.00 0.00 0.00 0.00 2.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.58 2.39 0.00 71 F 7.59 4.99 0.00 3.02 2.96 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 72 T 7.77 4.36 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 73 P 0.00 4.81 0.00 1.94 1.98 0.00 3.63 0.00 0.00 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.11 0.00 74 T 9.10 4.75 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 1.25 0.00 0.00 75 P 0.00 4.69 0.00 1.95 2.05 0.00 3.69 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 2.03 2.13 0.00 76 V 8.64 3.84 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 0.68 0.00 0.00 1.00 0.00 0.00 *77 S 8.35 4.37 0.00 3.56 3.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.