NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 D 4.6490 8.2233 120.5315 53.9367 43.3051 176.9057 2 D 4.2883 7.8910 119.4033 55.8813 40.9729 176.7761 3 A 3.9679 8.3196 123.0623 55.0068 18.9931 179.0088 4 A 3.9361 7.9243 118.7651 55.4225 18.4796 179.8013 5 I 3.6880 7.5648 118.1600 64.5945 37.0922 178.7068 6 Q 3.9790 8.5677 119.2150 59.0399 28.4987 178.9092 7 Q 3.9753 8.4642 119.4207 59.1864 28.8827 178.9416 8 T 3.8458 7.7338 116.1644 66.7571 68.6195 176.6418 9 L 3.9843 8.1438 120.6884 57.7076 41.6368 179.5074 10 A 3.9810 8.2674 120.8850 55.1227 18.1130 179.6244 11 K 3.8602 7.9626 115.9453 59.9955 32.2687 178.7507 12 M 4.3344 7.7138 115.7706 55.5821 32.0551 177.3196 13 G 3.8567 7.7073 107.2773 45.7062 0.0000 173.4050 14 I 3.9486 7.6213 123.2838 61.2582 37.4242 176.4471 15 K 4.1252 8.7616 129.9886 57.2360 32.1005 173.8058 *16 S 4.8855 7.7809 119.1078 57.3274 63.6340 174.8430 17 S 4.8406 8.5455 119.2944 55.6433 66.2099 173.0460 18 D 4.7817 9.1291 122.8315 52.5480 43.4650 174.4516 19 I 4.5728 8.3317 127.6045 60.7987 38.0774 175.4681 20 Q 4.7676 9.3137 125.3771 52.9580 33.1344 173.2509 21 P 4.7852 0.0000 0.0000 62.9886 32.2503 175.9054 22 A 4.8868 8.3617 122.3791 49.3590 22.6640 174.6805 23 P 4.6139 0.0000 0.0000 62.7971 31.5762 175.7557 24 V 4.2380 7.2764 117.9890 60.8190 33.0654 175.0238 25 A 3.9801 8.4718 130.1904 53.8673 18.7909 177.6548 26 G 4.0062 9.1497 109.4882 45.5482 0.0000 172.5224 27 M 5.4322 7.6064 117.8687 53.4036 35.9345 174.9733 28 K 4.8173 9.1480 119.3961 54.9571 37.1722 175.4772 29 T 4.3818 8.7897 119.6261 62.8801 70.0858 174.0014 30 V 4.5262 8.6991 127.0675 61.1320 33.7512 174.4820 31 L 4.6877 8.7976 130.1392 54.0772 42.4393 176.8585 32 T 4.9716 8.8089 115.4367 59.3014 71.5183 175.0109 33 N 4.6711 8.7762 117.1405 54.6494 38.6636 176.3494 34 S 4.5782 8.9279 113.3798 57.5059 64.6758 174.5675 35 G 3.6727 6.3019 107.0164 44.2866 0.0000 171.7394 36 V 4.6739 7.9192 120.3737 61.1124 33.3748 176.2589 37 L 4.8295 8.6834 126.8025 53.0873 46.1665 174.6658 38 Y 4.9865 8.5827 118.4013 56.3972 40.3632 174.8627 39 I 5.2008 8.5298 123.7924 59.0592 41.8440 174.8441 40 T 4.5450 8.6845 118.5564 61.6352 69.5163 175.1429 41 D 4.3618 8.9916 123.9148 57.5402 40.9269 177.5786 42 D 4.5038 8.1247 115.4713 53.0652 39.7969 176.9911 43 G 3.9273 8.1022 107.7731 46.2753 0.0000 174.7739 44 K 4.2269 8.2735 119.5498 57.4316 33.0173 176.7018 45 H 5.0393 8.2990 115.5619 53.8294 32.3750 172.8412 46 I 5.1468 8.4927 122.0912 59.6130 40.2379 174.9396 47 I 4.5920 8.8312 125.9264 59.5246 40.1019 176.6581 48 Q 3.7733 9.0395 127.8091 57.7014 29.1902 177.1493 49 G 4.0181 8.1605 104.1984 43.7981 0.0000 170.3712 50 P 4.5577 0.0000 0.0000 62.6700 32.2792 174.7281 51 M 4.4340 8.5711 118.7103 54.0044 34.0179 174.0184 52 Y 5.2161 8.4983 122.6231 56.1997 41.2677 174.4607 53 D 4.6701 9.1233 123.9851 52.9494 42.6645 177.1094 54 V 4.6889 8.2683 120.6027 61.2041 32.5333 176.8001 55 S 4.4500 8.6817 115.7143 59.4214 64.3356 175.3355 56 G 4.2030 7.4629 110.3140 45.9478 0.0000 175.2449 57 T 3.9792 8.7387 117.9580 66.0234 68.6771 174.0947 58 A 4.6962 7.4400 120.4509 49.4400 22.4130 173.6090 59 P 4.4415 0.0000 0.0000 62.8955 31.8246 176.5836 60 V 4.3008 8.6970 122.9202 59.5908 32.6539 174.6582 61 N 4.5129 8.6771 123.2382 53.1696 38.7961 175.3428 62 V 3.8065 8.2912 122.6121 63.4893 31.7667 178.7186 63 T 3.9192 7.7715 115.7026 66.7713 68.4327 175.9387 64 N 4.3044 8.6393 118.5597 56.2424 38.6590 177.5454 65 K 3.9320 7.7189 119.1479 59.6135 31.9581 178.8928 66 M 3.9913 7.9190 116.9671 58.6958 32.5029 177.6926 67 L 4.1199 8.1472 119.3219 58.1429 41.6642 179.8033 68 L 4.1316 7.9407 119.4260 58.0285 41.5821 180.0337 69 K 4.0611 7.6804 122.4163 58.0811 31.6654 180.9665 70 Q 4.3840 7.9099 120.7750 56.7139 29.1235 173.1025 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 D 8.22 4.65 0.00 2.73 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 2 D 7.89 4.29 0.00 2.84 2.70 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 3 A 8.32 3.97 1.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.92 3.94 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 5 I 7.56 3.69 1.98 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 1.53 0.68 0.90 0.00 0.00 6 Q 8.57 3.98 0.00 2.24 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.81 0.00 0.00 0.00 0.00 0.00 2.37 2.49 0.00 7 Q 8.46 3.98 0.00 2.20 2.14 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 2.38 2.48 0.00 8 T 7.73 3.85 4.38 0.00 0.00 0.00 0.00 0.00 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 9 L 8.14 3.98 0.00 1.81 1.70 0.90 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 10 A 8.27 3.98 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 11 K 7.96 3.86 0.00 1.95 1.90 0.00 1.70 0.00 0.00 1.83 0.00 0.00 3.01 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.48 1.57 7.81 12 M 7.71 4.33 0.00 2.02 2.24 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 2.83 2.54 0.00 13 G 7.71 3.86 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 0.00 0.00 0.00 14 I 7.62 3.95 1.99 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 1.14 0.57 0.89 0.00 0.00 15 K 8.76 4.13 0.00 1.77 1.70 0.00 1.79 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.70 0.00 0.00 0.00 0.00 1.31 0.99 7.81 *16 S 7.78 4.89 0.00 3.41 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 S 8.55 4.84 0.00 3.77 3.77 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 18 D 9.13 4.78 0.00 2.74 2.63 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 19 I 8.33 4.57 1.86 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 1.32 0.65 0.90 0.00 0.00 20 Q 9.31 4.77 0.00 1.86 1.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.51 6.92 0.00 0.00 0.00 0.00 0.00 2.24 2.42 0.00 21 P 0.00 4.79 0.00 1.95 2.00 0.00 3.63 0.00 0.00 3.66 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.11 0.00 22 A 8.36 4.89 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 23 P 0.00 4.61 0.00 2.18 2.15 0.00 3.74 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.94 0.00 24 V 7.28 4.24 2.03 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 0.94 0.00 0.00 0.85 0.00 0.00 25 A 8.47 3.98 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 26 G 9.15 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 27 M 7.61 5.43 0.00 1.91 2.07 0.00 0.00 0.00 0.00 0.00 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.52 2.79 0.00 28 K 9.15 4.82 0.00 1.60 1.79 0.00 1.68 0.00 0.00 1.74 0.00 0.00 2.87 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.52 1.54 7.81 29 T 8.79 4.38 4.21 0.00 0.00 0.00 0.00 0.00 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 30 V 8.70 4.53 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 1.01 0.00 0.00 0.87 0.00 0.00 31 L 8.80 4.69 0.00 1.70 1.55 0.88 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.49 0.00 0.00 0.00 0.00 0.00 0.00 32 T 8.81 4.97 4.21 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 33 N 8.78 4.67 0.00 2.62 2.89 0.00 0.00 6.64 7.57 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 34 S 8.93 4.58 0.00 3.83 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 35 G 6.30 3.67 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 0.00 0.00 0.00 36 V 7.92 4.67 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 0.47 0.00 0.00 0.86 0.00 0.00 37 L 8.68 4.83 0.00 1.46 1.43 0.89 0.64 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 38 Y 8.58 4.99 0.00 3.17 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 39 I 8.53 5.20 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 1.30 1.86 0.92 0.00 0.00 40 T 8.68 4.55 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 1.26 0.00 0.00 41 D 8.99 4.36 0.00 2.68 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 42 D 8.12 4.50 0.00 2.77 2.79 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 43 G 8.10 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 44 K 8.27 4.23 0.00 1.92 1.77 0.00 1.85 0.00 0.00 1.71 0.00 0.00 2.88 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.59 7.81 45 H 8.30 5.04 0.00 3.14 3.18 0.00 5.75 0.00 0.00 0.00 0.00 6.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 I 8.49 5.15 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 1.36 0.62 0.93 0.00 0.00 47 I 8.83 4.59 1.98 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 1.16 0.92 0.95 0.00 0.00 48 Q 9.04 3.77 0.00 2.03 2.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 5.69 0.00 0.00 0.00 0.00 0.00 2.38 2.46 0.00 49 G 8.16 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 0.00 0.00 0.00 50 P 0.00 4.56 0.00 1.73 1.98 0.00 3.83 0.00 0.00 3.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.93 0.00 51 M 8.57 4.43 0.00 1.76 1.03 0.00 0.00 0.00 0.00 0.00 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.22 2.31 0.00 52 Y 8.50 5.22 0.00 2.80 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 53 D 9.12 4.67 0.00 2.71 2.56 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.27 4.69 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 0.84 0.00 0.00 0.93 0.00 0.00 55 S 8.68 4.45 0.00 3.98 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 56 G 7.46 4.20 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 0.00 57 T 8.74 3.98 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 58 A 7.44 4.70 1.19 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 0.00 0.00 0.00 0.00 0.00 0.00 59 P 0.00 4.44 0.00 2.00 1.86 0.00 3.61 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 1.92 1.99 0.00 60 V 8.70 4.30 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 1.01 0.00 0.00 0.95 0.00 0.00 61 N 8.68 4.51 0.00 2.77 2.75 0.00 0.00 7.22 7.71 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 62 V 8.29 3.81 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 0.74 0.00 0.00 0.93 0.00 0.00 63 T 7.77 3.92 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 1.24 0.00 0.00 64 N 8.64 4.30 0.00 2.85 2.86 0.00 0.00 7.10 8.09 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 65 K 7.72 3.93 0.00 2.07 1.86 0.00 1.79 0.00 0.00 1.57 0.00 0.00 2.84 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.46 1.32 7.81 66 M 7.92 3.99 0.00 2.13 2.12 0.00 0.00 0.00 0.00 0.00 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.60 2.62 0.00 67 L 8.15 4.12 0.00 1.84 1.70 0.90 0.54 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 68 L 7.94 4.13 0.00 1.63 1.73 0.92 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 69 K 7.68 4.06 0.00 1.90 1.73 0.00 1.81 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.39 1.35 7.81 70 Q 7.91 4.38 0.00 2.14 2.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.99 6.52 0.00 0.00 0.00 0.00 0.00 2.24 2.30 0.00 * Residues marked with a * may have inaccurate shift predictions.