NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *20 M 4.4305 8.3044 118.7933 53.8959 33.4448 175.6263 21 K 3.7534 8.2714 122.2811 54.8561 32.6789 174.9049 22 T 4.3329 8.8595 115.1946 60.9647 70.8056 172.5285 23 E 5.0230 6.9000 119.9589 54.9631 34.1245 175.2563 24 W 5.2031 9.3162 119.5275 53.3186 29.5589 174.7796 25 P 4.3783 0.0000 0.0000 65.3018 31.1607 179.1324 26 E 4.1698 8.2775 116.4268 58.2081 29.9447 177.9489 27 L 4.3495 8.2136 119.3787 55.3270 42.3089 176.8533 28 V 3.8701 7.3356 119.6363 64.1796 31.7361 176.2518 29 G 3.9780 9.1618 116.2121 45.2582 0.0000 173.6808 30 K 4.3870 7.8578 119.6426 54.9696 33.5569 176.4758 31 S 4.7297 8.5175 116.8647 57.8650 64.8362 175.6330 32 V 3.6143 8.4919 124.1096 65.0687 31.0062 178.6499 33 E 3.8863 8.0487 118.6529 59.3023 29.3412 178.7766 34 E 3.9012 8.2862 119.0853 58.9750 29.5895 178.4934 35 A 3.8770 8.0044 120.8933 55.1950 18.4347 179.6970 36 K 3.7133 8.0535 116.8926 59.3434 32.1978 179.4852 37 K 3.8530 7.8642 119.6731 59.4582 32.1827 179.0294 38 V 3.5710 7.8681 118.6163 66.1568 31.4408 178.0792 39 I 3.1967 7.6568 119.7377 64.1427 36.6884 178.4538 40 L 4.2896 7.9624 119.4931 57.3777 41.1083 179.5899 41 Q 4.0196 7.5963 117.4625 58.9986 28.7619 177.8362 42 D 4.7529 8.0386 118.8550 55.8381 42.5118 177.0446 43 K 4.6908 8.4487 120.4065 53.9177 32.4867 174.4466 44 P 4.4347 0.0000 0.0000 64.1284 31.8529 177.2958 45 A 4.3861 7.8708 118.3753 51.7288 18.9977 176.8245 46 A 4.2199 7.7824 119.4619 52.8516 19.3292 178.1776 47 Q 4.3219 9.1171 121.7331 54.7403 29.7993 174.6283 48 I 4.6660 8.0797 125.2859 59.8616 38.9230 175.3343 49 I 4.4193 8.3756 126.5711 59.0921 40.9468 173.9124 50 V 4.5784 8.3145 129.2040 61.5945 32.6046 174.7933 51 L 4.8886 8.4297 126.7571 52.0740 46.6254 174.1047 52 P 4.9362 0.0000 0.0000 62.1942 32.4092 176.5407 53 V 3.8806 8.7014 124.8972 62.8948 31.9735 176.4312 54 G 3.8217 8.7466 110.0019 46.2850 0.0000 173.3104 55 T 4.5276 7.2487 108.1576 59.8355 70.8735 173.7563 56 I 4.4218 7.9718 122.2269 59.9961 38.7015 175.7093 57 V 4.6551 7.9134 116.0581 59.2252 35.6588 175.4767 58 T 4.1271 8.4070 111.0934 62.5714 68.9822 173.8631 59 M 4.7157 8.2707 121.1382 55.1252 32.7840 176.7797 60 S 4.4160 8.0602 112.3721 58.1553 64.1858 172.4601 61 Y 4.8114 8.4765 122.2679 55.9067 40.3674 175.1347 62 R 4.4137 8.2061 126.5070 54.1012 32.4282 176.4469 63 I 3.5300 8.2627 124.0375 63.0914 38.3690 176.1506 64 D 4.5442 7.9273 118.4243 54.0487 40.2528 175.3692 65 R 4.9294 7.6131 121.6627 54.8845 32.5939 175.2192 66 V 4.6974 8.4897 124.6302 61.2056 34.3510 174.4935 67 R 4.6014 8.6598 127.4014 55.6135 31.3419 176.0849 68 L 4.5705 8.6677 123.5142 52.9901 44.4965 175.4955 69 F 4.9464 8.7823 123.5450 56.4568 40.4328 175.3657 70 V 5.0336 8.6834 118.0117 59.4872 34.7846 176.2012 71 D 4.8350 8.7298 123.9385 52.2596 40.8064 177.1378 72 R 4.0934 8.4401 114.4601 58.2199 29.4170 177.0083 73 L 4.3705 8.0165 117.7456 54.2716 42.1103 176.1184 74 D 4.4988 8.0983 118.2400 55.4568 38.6339 173.1598 75 N 5.2402 7.9852 115.1121 51.2891 40.8413 174.6586 76 I 3.9946 8.7777 122.5347 61.6773 37.4817 176.7453 77 A 4.7122 8.9923 127.1192 51.9047 20.0963 175.6467 78 Q 4.5478 7.6773 115.1918 53.7675 32.2701 174.0893 79 V 3.8439 8.3529 123.2649 62.5061 32.0845 174.0002 80 P 4.8111 0.0000 0.0000 62.8926 32.4180 175.5479 81 R 5.4196 8.5161 118.5256 54.5601 32.6246 174.8699 82 V 3.9650 8.7340 121.0035 63.1058 32.6171 176.3540 83 G 2.9831 8.3793 114.2144 45.0638 0.0000 173.1980 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 *20 M 8.30 4.43 0.00 1.77 1.91 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 2.42 2.60 0.00 21 K 8.27 3.75 0.00 1.64 1.58 0.00 1.53 0.00 0.00 1.75 0.00 0.00 2.47 0.00 0.00 2.68 0.00 0.00 0.00 0.00 0.30 0.97 7.81 22 T 8.86 4.33 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 1.24 0.00 0.00 23 E 6.90 5.02 0.00 1.74 1.79 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 2.21 2.24 0.00 24 W 9.32 5.20 0.00 3.37 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 25 P 0.00 4.38 0.00 2.24 2.34 0.00 3.77 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 1.95 0.00 26 E 8.28 4.17 0.00 2.19 2.30 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 2.47 2.36 0.00 27 L 8.21 4.35 0.00 1.96 1.76 0.78 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 28 V 7.34 3.87 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 0.82 0.00 0.00 1.06 0.00 0.00 29 G 9.16 3.98 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 0.00 0.00 0.00 30 K 7.86 4.39 0.00 1.90 1.74 0.00 1.70 0.00 0.00 1.71 0.00 0.00 3.00 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.55 1.53 7.81 31 S 8.52 4.73 0.00 4.23 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 32 V 8.49 3.61 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 0.82 0.00 0.00 0.87 0.00 0.00 33 E 8.05 3.89 0.00 2.05 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 2.38 2.40 0.00 34 E 8.29 3.90 0.00 2.03 1.92 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 2.29 2.31 0.00 35 A 8.00 3.88 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 36 K 8.05 3.71 0.00 1.89 1.79 0.00 1.61 0.00 0.00 1.51 0.00 0.00 2.83 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.36 1.52 7.81 37 K 7.86 3.85 0.00 1.81 1.92 0.00 1.62 0.00 0.00 1.56 0.00 0.00 2.90 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.41 1.42 7.81 38 V 7.87 3.57 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.05 0.00 0.00 0.96 0.00 0.00 39 I 7.66 3.20 1.52 0.00 0.00 0.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.30 -0.36 0.38 0.00 0.00 40 L 7.96 4.29 0.00 1.69 1.68 0.89 0.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 41 Q 7.60 4.02 0.00 2.25 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.18 7.02 0.00 0.00 0.00 0.00 0.00 2.40 2.66 0.00 42 D 8.04 4.75 0.00 3.19 3.03 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.45 4.69 0.00 1.91 1.82 0.00 1.87 0.00 0.00 1.79 0.00 0.00 2.98 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.45 1.48 7.81 44 P 0.00 4.43 0.00 2.08 2.10 0.00 3.80 0.00 0.00 2.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.14 0.00 45 A 7.87 4.39 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 46 A 7.78 4.22 1.25 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 0.00 0.00 0.00 47 Q 9.12 4.32 0.00 1.91 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.80 0.00 0.00 0.00 0.00 0.00 2.28 2.51 0.00 48 I 8.08 4.67 1.78 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.07 0.41 0.83 0.00 0.00 49 I 8.38 4.42 1.79 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.01 1.28 0.78 0.00 0.00 50 V 8.31 4.58 2.00 0.00 0.00 0.00 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 0.84 0.00 0.00 51 L 8.43 4.89 0.00 1.02 1.43 0.72 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 0.00 0.00 0.00 0.00 0.00 0.00 52 P 0.00 4.94 0.00 2.13 2.01 0.00 3.66 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 2.14 2.10 0.00 53 V 8.70 3.88 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 0.72 0.00 0.00 0.93 0.00 0.00 54 G 8.75 3.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 T 7.25 4.53 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 1.29 0.00 0.00 56 I 7.97 4.42 1.89 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 1.42 0.88 0.93 0.00 0.00 57 V 7.91 4.66 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 1.03 0.00 0.00 1.07 0.00 0.00 58 T 8.41 4.13 4.27 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 1.24 0.00 0.00 59 M 8.27 4.72 0.00 2.04 2.12 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 2.53 2.47 0.00 60 S 8.06 4.42 0.00 4.02 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 61 Y 8.48 4.81 0.00 2.88 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 62 R 8.21 4.41 0.00 1.73 1.92 0.00 3.17 0.00 0.00 3.08 7.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.49 0.00 63 I 8.26 3.53 1.86 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.77 0.90 0.00 0.00 64 D 7.93 4.54 0.00 2.84 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 65 R 7.61 4.93 0.00 1.87 1.86 0.00 2.99 0.00 0.00 3.05 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.63 0.00 66 V 8.49 4.70 1.92 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 0.82 0.00 0.00 0.91 0.00 0.00 67 R 8.66 4.60 0.00 1.70 1.26 0.00 3.32 0.00 0.00 3.30 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.61 0.00 68 L 8.67 4.57 0.00 1.37 1.47 0.79 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.28 0.00 0.00 0.00 0.00 0.00 0.00 69 F 8.78 4.95 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 70 V 8.68 5.03 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 0.75 0.00 0.00 1.03 0.00 0.00 71 D 8.73 4.83 0.00 2.92 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 72 R 8.44 4.09 0.00 1.95 2.11 0.00 3.02 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.66 0.00 73 L 8.02 4.37 0.00 1.81 1.74 0.93 1.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 0.00 0.00 0.00 0.00 0.00 0.00 74 D 8.10 4.50 0.00 2.97 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 75 N 7.99 5.24 0.00 3.03 2.79 0.00 0.00 7.02 7.32 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 76 I 8.78 3.99 2.07 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 1.43 0.99 0.98 0.00 0.00 77 A 8.99 4.71 1.28 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 0.00 0.00 0.00 78 Q 7.68 4.55 0.00 1.99 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.89 0.00 0.00 0.00 0.00 0.00 2.30 2.32 0.00 79 V 8.35 3.84 2.15 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 0.95 0.00 0.00 0.98 0.00 0.00 80 P 0.00 4.81 0.00 2.32 1.96 0.00 4.03 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.15 0.00 81 R 8.52 5.42 0.00 1.88 1.98 0.00 3.14 0.00 0.00 3.27 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.78 0.00 82 V 8.73 3.97 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 0.69 0.00 0.00 1.16 0.00 0.00 83 G 8.38 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.