NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4055 8.1627 120.6048 55.4796 34.2670 173.4212 2 Q 4.9094 8.3791 126.4934 52.6321 31.4959 172.6046 3 I 4.6000 9.2699 120.1810 59.1967 42.3725 173.1998 4 F 5.4695 8.9492 120.1111 55.7947 42.9525 175.3672 5 V 4.6074 8.5827 122.2960 61.7932 34.3667 175.3477 6 K 4.0063 9.0985 133.7608 56.1754 31.8241 174.1539 7 T 3.9471 8.7987 126.2919 64.6455 67.2225 175.9463 *10 G 3.8150 8.6822 121.1347 45.9530 0.0000 173.5771 11 K 4.4021 7.7207 123.2202 55.5240 33.3948 181.3170 12 T 5.2208 8.2888 114.3835 62.8866 72.0842 173.7353 13 I 4.6372 8.3064 118.5546 59.4516 40.7769 174.3128 14 T 4.9729 8.5274 120.9224 62.1293 70.0610 173.8543 15 L 4.7039 8.6541 126.2528 52.7654 45.1898 175.2943 16 E 4.8580 8.7679 124.0405 54.8833 30.6140 174.7010 17 V 4.6151 8.8128 122.3894 59.8944 36.2311 175.9709 18 E 4.3538 9.5090 117.4635 54.6819 30.2865 173.7090 19 P 4.4004 0.0000 0.0000 65.6160 31.5067 178.0866 20 S 4.7414 7.7101 112.1592 57.3107 64.2150 179.0777 21 D 4.5041 8.0328 122.1712 55.4619 41.0757 176.7657 22 T 4.4731 8.2568 113.7109 61.5445 71.0158 175.6949 23 I 3.7681 8.5733 125.3221 65.0850 36.8786 179.4108 24 E 4.0187 8.1152 118.9300 61.2193 29.3672 182.0278 25 N 4.5700 8.0067 117.5732 55.7916 38.4438 177.9329 26 V 3.5792 7.4522 120.0549 66.0076 31.6965 178.3620 27 K 4.2295 8.3142 118.9909 58.4742 31.3774 179.2399 28 A 4.0842 7.8183 124.2718 55.5429 18.3804 180.4637 29 K 4.0554 7.7225 122.0682 59.8969 31.8368 181.5278 30 I 3.9296 7.9786 121.1885 64.3510 36.9938 178.3592 31 Q 4.3015 7.8714 121.4281 58.6881 28.6269 177.9663 32 D 4.3883 7.5553 118.1253 56.5799 40.8945 177.8815 33 K 4.2020 7.7654 118.5847 58.1986 32.6832 177.5999 34 E 4.4464 8.7348 117.5382 55.7615 30.5322 177.3141 35 G 3.9259 8.0356 105.7153 44.9294 0.0000 173.1452 36 I 3.9978 7.4364 121.6137 59.6897 37.8322 173.7148 37 P 4.4124 0.0000 0.0000 62.0757 31.7964 175.7071 38 P 4.1882 0.0000 0.0000 66.4130 31.3680 178.0370 39 D 4.5912 8.1872 117.0137 55.3151 39.9600 179.5208 40 Q 4.8496 7.9820 116.7999 54.9100 29.4420 180.9959 41 Q 4.5498 8.1540 118.8094 55.8291 31.8021 173.8999 42 R 4.7087 8.5981 121.5952 54.9358 33.0789 171.5740 43 L 5.1533 8.4923 123.9873 52.3830 43.8225 175.4004 44 I 4.7613 8.6415 125.2448 59.7459 40.2114 174.6593 45 F 4.6099 9.1065 126.1653 57.8475 43.2225 173.9281 46 A 3.2610 8.7722 126.8600 52.8932 15.9343 178.4037 47 G 3.9256 8.5426 109.3853 46.9966 0.0000 174.8952 48 K 4.6541 7.7992 121.4957 52.3331 34.4028 180.7221 49 Q 4.6019 8.4980 124.6237 55.2785 29.8877 175.2286 50 L 3.9271 8.4343 126.7185 54.3187 42.6620 176.1665 51 E 4.6314 9.2015 125.9500 55.5639 31.1335 177.7726 52 D 4.5807 9.0290 121.9207 54.8008 40.0266 175.6756 53 G 3.8028 8.1090 108.7899 48.2984 0.0000 174.6460 54 R 4.5281 7.9215 118.9138 54.8901 30.6885 178.8282 55 T 5.1372 8.0686 104.0146 61.3742 71.8395 174.5401 56 L 4.2826 8.4612 120.5095 57.7527 42.0675 179.8998 57 S 4.1680 8.1073 112.9369 61.3431 63.2020 176.1967 58 D 4.1688 7.6568 119.1458 57.7624 40.4549 177.1133 59 Y 4.2969 7.4676 112.4154 58.3770 37.8244 175.9781 60 N 4.1927 7.6812 115.2963 53.4427 35.2594 180.9473 61 I 3.7681 7.7569 123.8266 61.8532 35.8323 177.9533 62 Q 4.3045 8.1511 126.6857 54.5408 29.4451 175.2785 63 K 4.1810 8.4678 115.3260 57.3961 32.3140 172.6336 64 E 4.1812 9.0025 120.9460 56.8906 27.7927 175.2961 65 S 4.6093 7.3982 114.0241 59.0353 64.3926 173.4016 66 T 5.1258 8.7312 118.2871 62.2050 70.7057 174.0623 67 L 4.8838 8.9286 127.1644 53.7103 45.1060 174.9769 68 H 5.3314 8.7592 118.2916 55.0683 32.8931 173.5479 69 L 5.0239 8.8808 125.9084 53.6132 42.2431 174.1788 70 V 4.0762 8.7121 123.7514 62.1729 31.4549 175.0707 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 8.16 4.41 0.00 2.18 1.96 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 2.51 2.47 0.00 2 Q 8.38 4.91 0.00 2.27 1.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.31 6.56 0.00 0.00 0.00 0.00 0.00 1.83 2.16 0.00 3 I 9.27 4.60 1.73 0.00 0.00 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.44 0.77 0.00 0.00 4 F 8.95 5.47 0.00 3.03 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 5 V 8.58 4.61 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.94 0.00 0.00 0.93 0.00 0.00 6 K 9.10 4.01 0.00 1.47 1.72 0.00 1.86 0.00 0.00 1.65 0.00 0.00 2.78 0.00 0.00 2.75 0.00 0.00 0.00 0.00 1.37 1.29 7.81 7 T 8.80 3.95 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 1.22 0.00 0.00 *10 G 8.68 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 11 K 7.72 4.40 0.00 1.46 1.72 0.00 1.73 0.00 0.00 1.82 0.00 0.00 2.81 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.44 1.04 7.81 12 T 8.29 5.22 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 1.25 0.00 0.00 13 I 8.31 4.64 1.89 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 1.42 0.88 0.95 0.00 0.00 14 T 8.53 4.97 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 1.17 0.00 0.00 15 L 8.65 4.70 0.00 1.47 1.46 0.89 0.47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.00 0.00 0.00 0.00 0.00 0.00 16 E 8.77 4.86 0.00 1.88 1.82 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 2.16 2.33 0.00 17 V 8.81 4.62 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 0.65 0.00 0.00 0.86 0.00 0.00 18 E 9.51 4.35 0.00 1.84 1.82 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 2.22 2.15 0.00 19 P 0.00 4.40 0.00 2.01 2.13 0.00 3.56 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 20 S 7.71 4.74 0.00 3.57 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 21 D 8.03 4.50 0.00 2.79 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 22 T 8.26 4.47 4.36 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 1.22 0.00 0.00 23 I 8.57 3.77 1.97 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.00 0.88 0.00 0.00 24 E 8.12 4.02 0.00 1.97 1.96 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 2.31 1.97 0.00 25 N 8.01 4.57 0.00 2.85 2.88 0.00 0.00 6.67 7.66 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 26 V 7.45 3.58 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 1.06 0.00 0.00 0.92 0.00 0.00 27 K 8.31 4.23 0.00 1.85 1.88 0.00 1.72 0.00 0.00 1.74 0.00 0.00 2.92 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.59 1.49 7.81 28 A 7.82 4.08 1.37 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 0.00 0.00 0.00 0.00 0.00 0.00 29 K 7.72 4.06 0.00 1.77 1.83 0.00 1.82 0.00 0.00 1.65 0.00 0.00 2.86 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.37 1.35 7.81 30 I 7.98 3.93 1.98 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 1.40 0.57 0.91 0.00 0.00 31 Q 7.87 4.30 0.00 2.26 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.34 6.81 0.00 0.00 0.00 0.00 0.00 2.35 2.39 0.00 32 D 7.56 4.39 0.00 2.87 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 33 K 7.77 4.20 0.00 1.76 1.82 0.00 1.78 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.41 1.47 7.81 34 E 8.73 4.45 0.00 2.10 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 2.27 2.45 0.00 35 G 8.04 3.93 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 0.00 0.00 0.00 36 I 7.44 4.00 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 1.42 1.13 0.91 0.00 0.00 37 P 0.00 4.41 0.00 2.17 1.98 0.00 3.61 0.00 0.00 3.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.11 0.00 38 P 0.00 4.19 0.00 2.03 2.12 0.00 3.67 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.08 0.00 39 D 8.19 4.59 0.00 2.70 2.57 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 0.00 0.00 0.00 0.00 40 Q 7.98 4.85 0.00 2.01 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.48 6.55 0.00 0.00 0.00 0.00 0.00 2.19 2.12 0.00 41 Q 8.15 4.55 0.00 2.16 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.77 6.83 0.00 0.00 0.00 0.00 0.00 2.49 2.34 0.00 42 R 8.60 4.71 0.00 1.48 1.80 0.00 3.22 0.00 0.00 3.34 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.18 0.00 43 L 8.49 5.15 0.00 1.52 1.57 0.88 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 44 I 8.64 4.76 1.91 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 1.13 1.08 0.91 0.00 0.00 45 F 9.11 4.61 0.00 3.10 2.74 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 0.00 0.00 0.00 0.00 46 A 8.77 3.26 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 47 G 8.54 3.93 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 0.00 0.00 0.00 48 K 7.80 4.65 0.00 1.68 1.65 0.00 1.81 0.00 0.00 1.57 0.00 0.00 2.82 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.26 1.20 7.81 49 Q 8.50 4.60 0.00 2.07 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.69 6.89 0.00 0.00 0.00 0.00 0.00 2.33 2.52 0.00 50 L 8.43 3.93 0.00 1.37 1.16 0.66 -0.11 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 51 E 9.20 4.63 0.00 2.02 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 0.00 2.38 2.47 0.00 52 D 9.03 4.58 0.00 2.69 2.58 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 0.00 0.00 0.00 0.00 53 G 8.11 3.80 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 0.00 0.00 0.00 54 R 7.92 4.53 0.00 1.76 1.85 0.00 3.21 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 1.50 1.42 0.00 55 T 8.07 5.14 4.43 0.00 0.00 0.00 0.00 0.00 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 56 L 8.46 4.28 0.00 1.73 1.69 0.86 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 57 S 8.11 4.17 0.00 3.99 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 0.00 58 D 7.66 4.17 0.00 2.60 2.39 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 59 Y 7.47 4.30 0.00 2.85 3.09 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 60 N 7.68 4.19 0.00 2.90 2.74 0.00 0.00 6.96 8.06 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 61 I 7.76 3.77 1.74 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.24 0.97 0.65 0.00 0.00 62 Q 8.15 4.30 0.00 2.07 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.60 6.96 0.00 0.00 0.00 0.00 0.00 2.28 1.92 0.00 63 K 8.47 4.18 0.00 1.68 1.71 0.00 1.91 0.00 0.00 1.82 0.00 0.00 2.82 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.44 1.03 7.81 64 E 9.00 4.18 0.00 2.18 2.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.25 2.28 0.00 65 S 7.40 4.61 0.00 3.55 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 66 T 8.73 5.13 4.36 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 1.20 0.00 0.00 67 L 8.93 4.88 0.00 1.74 1.63 0.88 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.36 0.00 0.00 0.00 0.00 0.00 0.00 68 H 8.76 5.33 0.00 3.00 3.15 0.00 5.60 0.00 0.00 0.00 0.00 7.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 L 8.88 5.02 0.00 1.41 1.45 0.92 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 70 V 8.71 4.08 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 0.89 0.00 0.00 0.94 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.