NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.5081 8.4045 118.7933 53.5164 33.9792 176.3900 2 K 4.2949 7.4999 121.3826 56.2787 38.1079 170.4142 3 V 4.3233 8.9440 120.5624 62.1038 30.9384 176.5258 4 E 5.9717 9.7218 117.4250 57.7530 33.2539 174.6129 5 I 4.2106 8.9727 120.4760 60.2280 33.8899 172.9887 6 D 5.2842 9.1068 119.0723 56.4467 36.2919 175.5304 7 S 4.4114 8.1878 124.0217 58.8359 63.1748 174.8875 *8 F 3.9737 8.7964 114.3994 59.0801 36.5429 173.8569 9 S 4.6766 8.0783 122.4119 58.3068 68.0159 177.3500 10 G 4.1783 5.3800 114.0438 45.5458 0.0000 173.0290 11 A 3.9271 7.5338 128.1536 51.4126 19.3110 178.0895 12 K 3.8823 8.7074 126.2431 56.5518 32.2509 178.8155 13 I 4.2567 8.3196 128.9073 58.5601 33.8075 172.6629 *14 Y 4.4492 8.0758 129.5414 57.1242 37.8944 176.3801 15 P 4.0766 0.0000 0.0000 63.5299 31.4510 177.4802 16 G 3.8515 9.3357 113.8438 46.2216 0.0000 172.3136 17 R 4.0540 8.7652 119.0606 56.8864 29.0680 176.6284 18 G 3.9024 10.0348 110.2821 45.5894 0.0000 172.8567 19 T 4.7661 8.6015 113.1507 60.7624 73.3549 169.1933 20 L 4.9765 8.4974 126.4642 54.5476 42.1374 178.2978 *21 F 4.6405 9.0334 133.6364 56.8486 40.0724 174.5926 22 V 4.7817 8.8994 117.6970 66.6608 34.3101 169.2169 23 R 3.1348 7.9090 117.7331 56.3327 30.9577 178.7361 24 G 3.8528 8.7175 109.4020 51.0100 0.0000 176.0147 25 D 4.9317 7.7181 117.6778 53.0836 38.8285 180.3353 26 S 4.6941 8.6354 114.7809 59.7459 63.6040 172.9073 27 K 4.4539 8.2181 125.8822 54.1872 32.7784 180.4688 28 I 4.0159 8.3250 123.9984 60.2104 35.6921 172.0607 *29 F 5.0758 7.8604 123.1591 58.9540 39.7242 169.9431 30 R 5.3333 7.8316 124.3855 56.0527 32.9184 173.3619 *31 F 4.7603 8.7222 124.3631 54.9854 40.5224 172.6075 32 Q 4.5890 9.2805 122.1375 52.3353 29.1915 176.1679 33 N 5.0071 8.8159 135.0000 58.3008 39.0452 181.5252 34 S 3.2093 7.0536 118.5546 58.3304 65.7719 177.5753 35 K 4.4316 7.6983 129.2214 61.1545 32.3301 180.3070 36 S 4.1485 8.6126 117.8596 64.6585 61.8895 178.3423 37 A 4.2339 8.0607 123.6248 56.0168 18.5708 180.2999 38 S 4.1498 8.4902 118.8768 64.5018 62.3153 178.9327 39 L 4.4869 8.3648 126.7538 59.7017 40.7136 183.5979 *40 F 4.1374 8.2769 123.3789 62.1738 38.0721 180.7073 41 K 4.2614 8.3304 127.1745 60.4596 31.2083 181.9793 42 Q 4.4593 8.0511 119.0077 58.4383 27.7679 178.5216 43 R 4.1196 8.5154 121.1384 55.1807 28.7913 182.6489 44 K 4.0790 7.8446 119.6851 55.8570 28.4556 174.1063 45 N 4.2900 8.3006 126.7186 52.0546 37.5745 172.6548 46 P 4.9024 0.0000 0.0000 62.3177 29.0427 173.0376 47 R 4.5891 7.7835 124.0161 58.2946 33.4198 179.1137 48 R 4.5341 7.7724 115.6874 56.5677 29.3685 179.3880 49 I 3.7608 7.5285 117.8596 61.3393 35.5720 180.4682 50 A 4.1986 8.6988 129.8177 51.5933 17.5280 177.4184 *51 W 4.8130 8.4329 120.9440 58.6015 32.3663 179.4142 52 T 3.4156 8.3924 111.8332 62.2301 64.7225 176.2200 53 V 3.2855 6.5398 123.9258 61.6620 32.3377 178.6950 54 L 3.6366 7.9726 121.6340 55.7631 37.9418 176.9750 *55 F 4.5363 7.6615 123.0990 56.6738 40.3743 177.6168 56 R 3.9882 8.6917 117.7626 58.7626 29.4585 173.8563 57 K 5.2793 8.4253 134.6067 54.1782 33.0772 171.7497 *58 H 4.2300 8.3298 123.2089 55.6657 28.8090 176.2312 *59 H 4.5576 8.4372 116.1788 54.8115 28.9255 173.9829 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 8.40 4.51 0.00 2.05 2.02 0.00 0.00 0.00 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.42 2.11 0.00 2 K 7.50 4.29 0.00 1.85 1.53 0.00 1.76 0.00 0.00 1.73 0.00 0.00 2.91 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.11 1.07 7.81 3 V 8.94 4.32 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 0.87 0.00 0.00 0.93 0.00 0.00 4 E 9.72 5.97 0.00 2.07 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 2.02 1.59 0.00 5 I 8.97 4.21 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 1.27 0.90 0.91 0.00 0.00 6 D 9.11 5.28 0.00 2.65 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 7 S 8.19 4.41 0.00 3.62 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *8 F 8.80 3.97 0.00 2.37 2.35 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 9 S 8.08 4.68 0.00 3.57 3.41 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 0.00 0.00 0.00 10 G 5.38 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 0.00 0.00 0.00 0.00 11 A 7.53 3.93 1.26 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 0.00 0.00 12 K 8.71 3.88 0.00 1.55 1.64 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.78 0.00 0.00 0.00 0.00 1.36 1.03 7.81 13 I 8.32 4.26 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 1.20 0.57 0.91 0.00 0.00 *14 Y 8.08 4.45 0.00 2.09 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 0.00 0.00 0.00 0.00 15 P 0.00 4.08 0.00 2.07 1.92 0.00 3.86 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 1.96 1.64 0.00 16 G 9.34 3.85 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 0.00 0.00 0.00 0.00 0.00 0.00 17 R 8.77 4.05 0.00 2.03 1.87 0.00 3.29 0.00 0.00 3.23 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 1.18 0.00 18 G 10.03 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 0.00 0.00 0.00 19 T 8.60 4.77 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 20 L 8.50 4.98 0.00 1.42 1.48 0.92 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 *21 F 9.03 4.64 0.00 2.01 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 0.00 0.00 0.00 22 V 8.90 4.78 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 0.92 0.00 0.00 0.93 0.00 0.00 23 R 7.91 3.13 0.00 1.91 2.18 0.00 3.24 0.00 0.00 3.23 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.20 0.00 24 G 8.72 3.85 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 0.00 0.00 0.00 0.00 0.00 0.00 25 D 7.72 4.93 0.00 2.71 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 0.00 0.00 0.00 26 S 8.64 4.69 0.00 3.56 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 27 K 8.22 4.45 0.00 1.67 1.71 0.00 1.78 0.00 0.00 1.85 0.00 0.00 2.87 0.00 0.00 2.77 0.00 0.00 0.00 0.00 1.38 0.99 7.81 28 I 8.32 4.02 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 1.27 1.10 0.91 0.00 0.00 *29 F 7.86 5.08 0.00 2.31 2.27 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 30 R 7.83 5.33 0.00 1.68 1.78 0.00 3.27 0.00 0.00 3.34 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 1.15 0.00 *31 F 8.72 4.76 0.00 2.19 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 0.00 0.00 0.00 0.00 32 Q 9.28 4.59 0.00 2.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.90 7.80 0.00 0.00 0.00 0.00 0.00 2.16 1.89 0.00 33 N 8.82 5.01 0.00 2.76 2.84 0.00 0.00 7.02 7.64 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 34 S 7.05 3.21 0.00 3.73 4.11 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 35 K 7.70 4.43 0.00 1.76 1.84 0.00 1.79 0.00 0.00 1.85 0.00 0.00 3.15 0.00 0.00 2.83 0.00 0.00 0.00 0.00 1.45 1.13 7.81 36 S 8.61 4.15 0.00 3.72 3.79 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 37 A 8.06 4.23 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 38 S 8.49 4.15 0.00 3.66 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 L 8.36 4.49 0.00 1.66 1.65 0.92 0.85 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 *40 F 8.28 4.14 0.00 2.30 2.32 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 41 K 8.33 4.26 0.00 1.76 1.87 0.00 1.78 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.38 1.35 7.81 42 Q 8.05 4.46 0.00 2.12 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.81 6.10 0.00 0.00 0.00 0.00 0.00 2.31 2.25 0.00 43 R 8.52 4.12 0.00 1.93 1.77 0.00 3.20 0.00 0.00 3.11 7.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.39 0.00 44 K 7.84 4.08 0.00 1.85 2.06 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.95 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.31 1.01 7.81 45 N 8.30 4.29 0.00 2.64 2.82 0.00 0.00 6.86 7.76 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 46 P 0.00 4.90 0.00 2.08 1.93 0.00 3.66 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.94 1.60 0.00 47 R 7.78 4.59 0.00 1.66 1.86 0.00 3.21 0.00 0.00 3.37 7.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 1.17 0.00 48 R 7.77 4.53 0.00 1.88 1.82 0.00 3.25 0.00 0.00 3.26 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.57 1.44 0.00 49 I 7.53 3.76 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 1.23 0.53 0.91 0.00 0.00 50 A 8.70 4.20 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 *51 W 8.43 4.81 0.00 2.40 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 0.00 0.00 0.00 0.00 52 T 8.39 3.42 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 53 V 6.54 3.29 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 0.82 0.00 0.00 0.93 0.00 0.00 54 L 7.97 3.64 0.00 1.84 1.70 0.92 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 *55 F 7.66 4.54 0.00 2.29 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 0.00 0.00 0.00 0.00 56 R 8.69 3.99 0.00 1.82 1.79 0.00 3.36 0.00 0.00 3.26 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.22 0.00 57 K 8.43 5.28 0.00 1.81 1.66 0.00 1.81 0.00 0.00 1.74 0.00 0.00 2.97 0.00 0.00 2.51 0.00 0.00 0.00 0.00 1.11 0.75 7.81 *58 H 8.33 4.23 0.00 2.92 2.92 0.00 7.11 0.00 0.00 0.00 0.00 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 *59 H 8.44 4.56 0.00 2.86 2.78 0.00 7.20 0.00 0.00 0.00 0.00 6.91 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.