NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 A 4.3258 8.2649 123.5821 51.6738 20.7684 177.2853 3 S 4.0965 7.9349 112.3595 56.8194 63.3025 171.6955 4 K 4.3539 8.2191 121.6454 56.2458 35.5556 173.8566 5 K 4.5180 8.5841 120.8966 54.4097 33.6586 175.4153 6 V 4.4761 8.2956 125.4036 59.9641 33.6387 174.5067 7 H 4.9078 8.7200 121.2580 54.4979 32.1847 172.1634 8 Q 4.5691 8.5745 126.5200 54.1830 32.1834 173.7909 9 I 4.5646 8.2350 123.5281 59.4542 39.9603 174.6558 10 N 4.9486 8.6163 121.9141 51.3034 40.9096 174.3261 11 V 4.1520 8.1108 121.3880 60.9575 34.2437 174.0105 12 K 4.4763 9.0671 127.8891 53.6228 34.5286 175.3731 13 G 4.0841 7.9146 110.9953 46.4858 0.0000 170.6910 14 F 4.5491 8.8245 123.4151 57.7411 40.4052 174.7083 15 F 5.2546 8.1386 128.9450 57.2957 40.2142 173.9407 16 D 4.3526 8.2009 124.6028 52.7041 44.3791 175.0317 *18 D 4.5805 8.7182 119.7527 54.1328 42.0365 176.8483 19 V 3.8321 7.2720 116.5136 64.4057 32.6918 174.9764 *21 E 4.5198 7.5413 117.9166 56.2507 31.6439 174.1653 22 V 5.0824 9.1162 122.9039 61.4812 34.5423 174.2746 23 T 5.1177 9.1525 122.0037 60.4318 70.6203 171.9870 24 E 4.9154 9.0352 126.9873 54.9036 32.3531 175.4642 25 Q 4.2790 8.6815 124.3746 54.7000 28.4580 175.7875 26 T 4.3347 7.8997 116.6165 61.1280 70.3435 174.0649 27 K 4.2542 7.9028 119.7191 57.5831 32.6114 177.6056 28 E 4.4091 8.0334 114.5476 57.0717 31.2963 176.4602 29 A 4.6886 7.6002 126.3855 50.2285 20.4109 176.2038 30 E 4.4431 7.7115 116.1472 55.8910 30.8093 174.7453 31 Y 4.3597 8.3507 123.7309 57.4979 39.8071 174.8332 32 T 4.8927 8.0197 118.0463 62.0733 71.9323 172.7854 33 Y 4.9630 9.4427 124.8458 56.0815 41.5605 175.0539 34 D 5.1472 8.7807 123.1777 51.9238 39.9592 176.7668 35 F 4.5775 9.1763 127.5723 61.1361 39.1265 176.6740 36 K 3.8602 8.2025 118.9321 59.4055 31.9186 178.0055 37 E 3.9096 8.1712 118.1827 59.4434 29.8879 178.3976 38 I 3.8466 7.6093 119.1436 64.5719 37.1827 177.8288 39 L 3.8908 8.1757 121.3163 58.4770 41.8269 179.3113 40 S 4.0842 8.2903 113.9327 61.3109 62.5644 175.9292 41 E 3.8812 8.0226 121.8068 57.9804 29.6211 176.9905 42 F 4.6773 8.0533 116.1404 57.1094 40.2953 174.9149 43 N 4.0969 7.7636 120.6076 55.4856 38.7886 174.4336 44 G 4.1961 10.0110 114.1692 45.0318 0.0000 172.5628 45 K 4.6529 7.4163 115.3876 54.7166 35.6595 175.6169 46 N 4.4815 8.6206 117.9604 53.5603 38.8289 175.1356 47 V 4.4073 8.0362 115.0493 59.6634 35.8761 174.8473 48 S 4.4566 8.3229 114.9439 56.7546 63.3919 172.9197 49 I 4.4063 8.0623 128.3437 59.7480 38.9324 175.7097 50 T 4.5021 8.1306 119.7189 61.7294 71.8717 173.6599 51 V 4.1297 8.3013 124.7138 60.9685 33.3986 174.1768 52 K 4.5375 8.3769 128.0368 54.5003 34.2801 175.1284 53 E 4.4957 8.4857 125.0878 54.6436 31.9320 173.9475 54 E 4.6681 8.7920 124.1878 54.4738 31.8174 174.7974 55 N 5.1187 8.4504 119.3187 51.3032 42.0531 173.4099 56 E 4.4413 8.3846 117.7667 55.7057 30.7912 176.0017 57 L 4.3934 8.1435 121.1194 52.7243 42.6813 175.2832 58 P 4.1862 0.0000 0.0000 63.3108 31.3364 176.8197 59 V 4.1494 8.1352 116.9551 60.2599 33.0746 175.7439 60 K 4.5185 8.8488 115.5684 55.5289 33.9440 176.1235 61 G 4.7030 7.5317 118.9904 45.8938 0.0000 172.1325 62 V 4.1730 8.0305 126.0398 61.4547 32.8670 175.5566 63 E 4.2737 8.5038 124.9191 56.6558 30.3004 175.4530 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 A 8.26 4.33 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 3 S 7.93 4.10 0.00 3.95 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 4 K 8.22 4.35 0.00 1.81 1.74 0.00 1.54 0.00 0.00 1.63 0.00 0.00 2.92 0.00 0.00 2.79 0.00 0.00 0.00 0.00 1.46 1.38 7.81 5 K 8.58 4.52 0.00 1.71 1.73 0.00 1.73 0.00 0.00 1.75 0.00 0.00 2.84 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.34 1.39 7.81 6 V 8.30 4.48 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 0.80 0.00 0.00 0.95 0.00 0.00 7 H 8.72 4.91 0.00 3.06 3.30 0.00 5.87 0.00 0.00 0.00 0.00 6.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 Q 8.57 4.57 0.00 1.97 1.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.58 6.45 0.00 0.00 0.00 0.00 0.00 2.18 2.27 0.00 9 I 8.23 4.56 2.01 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.27 0.96 0.00 0.00 10 N 8.62 4.95 0.00 2.59 2.64 0.00 0.00 6.75 7.68 0.00 0.00 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 V 8.11 4.15 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 0.68 0.00 0.00 0.95 0.00 0.00 12 K 9.07 4.48 0.00 1.68 1.64 0.00 1.95 0.00 0.00 1.72 0.00 0.00 2.83 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.33 1.39 7.81 13 G 7.91 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 14 F 8.82 4.55 0.00 3.20 3.11 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 0.00 0.00 0.00 0.00 15 F 8.14 5.25 0.00 2.70 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 16 D 8.20 4.35 0.00 2.70 2.42 0.00 0.00 0.00 0.00 0.00 0.00 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 8.72 4.58 0.00 2.81 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 19 V 7.27 3.83 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 0.85 0.00 0.00 0.96 0.00 0.00 *21 E 7.54 4.52 0.00 2.08 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 0.00 2.40 2.50 0.00 22 V 9.12 5.08 2.26 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 0.97 0.00 0.00 0.78 0.00 0.00 23 T 9.15 5.12 4.31 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 1.42 0.00 0.00 24 E 9.04 4.92 0.00 2.26 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 2.61 2.53 0.00 25 Q 8.68 4.28 0.00 2.02 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.98 0.00 0.00 0.00 0.00 0.00 2.26 2.39 0.00 26 T 7.90 4.33 4.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 27 K 7.90 4.25 0.00 1.86 1.90 0.00 1.81 0.00 0.00 1.77 0.00 0.00 3.05 0.00 0.00 3.13 0.00 0.00 0.00 0.00 1.41 1.52 7.81 28 E 8.03 4.41 0.00 2.12 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 0.00 2.26 2.34 0.00 29 A 7.60 4.69 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 7.71 4.44 0.00 1.84 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 2.47 0.00 31 Y 8.35 4.36 0.00 2.88 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 32 T 8.02 4.89 4.17 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 1.23 0.00 0.00 33 Y 9.44 4.96 0.00 2.97 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 34 D 8.78 5.15 0.00 2.96 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 35 F 9.18 4.58 0.00 3.24 3.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 K 8.20 3.86 0.00 1.94 1.84 0.00 1.82 0.00 0.00 1.77 0.00 0.00 2.94 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.52 1.53 7.81 37 E 8.17 3.91 0.00 2.62 2.02 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 2.36 2.42 0.00 38 I 7.61 3.85 2.12 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.62 1.07 0.00 0.00 39 L 8.18 3.89 0.00 1.61 1.51 -0.06 0.53 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 40 S 8.29 4.08 0.00 4.06 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 0.00 41 E 8.02 3.88 0.00 1.86 1.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 2.13 0.00 42 F 8.05 4.68 0.00 3.30 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 43 N 7.76 4.10 0.00 2.70 2.83 0.00 0.00 7.40 7.98 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 44 G 10.01 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 45 K 7.42 4.65 0.00 1.94 1.77 0.00 1.65 0.00 0.00 1.78 0.00 0.00 2.91 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.49 1.60 7.81 46 N 8.62 4.48 0.00 2.75 2.81 0.00 0.00 6.70 7.68 0.00 0.00 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 V 8.04 4.41 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 0.77 0.00 0.00 0.84 0.00 0.00 48 S 8.32 4.46 0.00 3.72 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 49 I 8.06 4.41 1.81 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 1.24 0.60 0.88 0.00 0.00 50 T 8.13 4.50 4.18 0.00 0.00 0.00 0.00 0.00 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 51 V 8.30 4.13 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 0.63 0.00 0.00 0.84 0.00 0.00 52 K 8.38 4.54 0.00 1.68 1.59 0.00 1.77 0.00 0.00 1.72 0.00 0.00 2.79 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.29 1.35 7.81 53 E 8.49 4.50 0.00 1.87 1.74 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 2.18 2.27 0.00 54 E 8.79 4.67 0.00 2.07 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 2.14 2.28 0.00 55 N 8.45 5.12 0.00 2.70 2.79 0.00 0.00 7.06 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 56 E 8.38 4.44 0.00 1.96 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 0.00 2.29 2.27 0.00 57 L 8.14 4.39 0.00 1.63 1.60 0.92 1.03 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 58 P 0.00 4.19 0.00 2.17 2.09 0.00 3.76 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 1.99 2.00 0.00 59 V 8.14 4.15 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 0.79 0.00 0.00 0.93 0.00 0.00 60 K 8.85 4.52 0.00 1.79 1.82 0.00 1.72 0.00 0.00 1.71 0.00 0.00 3.01 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.29 1.41 7.81 61 G 7.53 4.70 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 0.00 0.00 0.00 62 V 8.03 4.17 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 0.85 0.00 0.00 0.93 0.00 0.00 63 E 8.50 4.27 0.00 1.93 1.76 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 2.20 2.21 0.00 * Residues marked with a * may have inaccurate shift predictions.