NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 S 4.3020 8.3349 116.7936 58.9346 64.2242 172.4263 2 H 4.5424 8.3066 119.3897 56.4396 30.3014 173.2363 3 G 4.1574 7.6365 107.3971 44.0151 0.0000 172.6663 4 T 4.6701 8.1125 113.0622 60.1576 71.7667 173.2685 5 R 4.6415 8.2162 123.2546 54.8685 33.1786 174.4219 6 K 4.5623 8.7864 125.1211 56.0637 34.6934 173.3851 7 G 3.3149 8.9868 118.0635 45.6337 0.0000 175.4344 *9 L 4.5268 9.2076 119.7031 54.9715 43.6789 175.0553 10 I 4.6748 8.9074 126.5137 59.4124 40.6092 174.0359 11 E 5.1333 8.5819 126.3186 54.5860 31.7804 174.3913 12 C 4.8023 8.9336 120.4887 56.8239 33.4495 173.2535 13 D 4.4884 8.7202 119.9430 52.7080 39.3179 175.1082 14 P 4.4724 0.0000 0.0000 65.2517 31.5656 178.0893 15 A 3.9255 7.7390 118.7403 52.7851 17.9936 178.6031 *17 K 4.2246 8.0897 120.9856 57.5880 34.0037 178.1697 18 Q 4.1896 7.7354 117.2979 58.8648 28.3989 178.7472 19 F 4.5053 8.3343 119.1676 60.4808 38.8674 177.7055 20 L 4.3533 8.1339 118.2650 57.9941 41.5218 179.2881 21 L 3.9896 8.0824 118.9467 58.0283 41.5655 179.0625 22 Y 4.0484 8.3637 119.5115 60.6167 38.8495 177.9016 23 L 4.0827 8.6192 120.4972 57.7035 41.8110 179.0450 24 D 4.0767 8.5369 118.4108 57.4133 40.9324 178.1735 25 E 3.9394 8.0456 118.0976 58.8878 29.5356 178.5836 26 S 4.3056 7.5702 111.1927 57.3734 63.8192 173.5583 27 N 4.1722 7.9947 118.6786 54.1731 36.5962 176.1420 28 A 3.9807 7.8714 121.5744 54.5734 18.6137 179.2936 29 L 4.4739 8.1176 113.6659 54.3814 42.0829 177.0069 30 G 4.1239 10.0741 109.5058 45.2828 0.0000 173.9300 31 K 4.5985 7.2539 115.5011 55.2149 35.1277 175.6637 32 K 4.1721 8.4831 120.1071 56.8025 32.6940 176.9357 33 F 4.9593 8.2513 114.0838 56.1522 40.2103 173.9258 34 I 4.2854 8.1549 121.7972 60.7498 36.8102 175.8335 35 I 4.0983 8.3752 129.2554 63.8195 38.1760 176.7332 36 Q 4.6159 7.7730 121.0339 55.0394 32.2982 173.4434 37 D 4.9364 8.7798 125.6385 53.9334 41.6417 173.8983 38 I 4.3772 7.5967 121.1459 60.6415 40.0599 177.1860 39 D 5.1243 7.9953 120.6652 52.4329 44.2880 176.2607 40 D 4.4691 8.5517 117.1437 55.1261 40.0407 176.9602 41 T 5.0588 7.6056 109.3224 60.2795 71.1065 172.8517 42 H 6.0893 8.2868 118.5288 53.5326 33.3658 172.6129 43 V 4.7771 8.3247 120.6341 60.3350 35.1871 173.0465 44 F 5.1707 9.2138 126.8990 57.1739 40.6236 175.0083 45 V 4.8987 7.8724 118.6488 58.7036 35.0793 175.3911 46 I 3.7008 8.1885 115.3427 60.9913 37.3288 176.5230 47 A 4.0688 8.6833 127.4516 54.9896 18.7201 178.3678 48 E 4.5376 7.7861 114.1097 56.6290 31.0578 178.4490 49 L 3.8646 7.8409 123.1436 59.3697 42.3665 177.7921 50 V 3.5366 7.6427 111.8236 64.5313 31.5041 177.9409 51 N 4.2693 8.1303 115.6285 56.3540 38.3303 177.3451 52 V 3.5378 7.6533 119.3651 66.0527 31.6626 177.8995 53 L 3.8749 7.9970 120.1049 58.1252 41.6679 178.6898 54 Q 3.9838 8.4076 119.1368 58.8571 29.3706 177.4340 55 E 4.0801 8.3874 120.9946 58.9209 29.2762 178.6737 56 R 3.9603 8.1695 118.9745 59.5157 30.3016 178.7205 57 V 3.7191 7.9567 118.1140 65.7065 31.1684 178.1935 58 G 3.6229 7.4663 103.7716 47.9189 0.0000 175.4014 59 E 4.1372 7.7015 119.1366 58.1655 30.5003 177.9182 60 L 4.2377 7.3400 120.3449 54.0457 40.5091 176.9518 *62 D 4.4166 7.5937 116.9112 53.9079 42.5057 176.5521 63 Q 4.1825 8.5601 122.6692 56.1412 29.5655 175.0409 64 N 5.0173 9.2648 117.5553 51.0252 40.7153 174.8684 65 A 3.8523 8.6780 120.1148 54.9340 18.3770 178.3325 66 F 4.6797 8.6046 112.2141 56.8480 40.0757 177.7174 67 S 4.1851 8.0788 118.5228 61.5859 62.3210 176.1060 68 L 4.4323 7.7696 119.3883 56.3960 42.6876 178.3138 69 T 4.1762 7.8851 108.4615 63.2394 68.9240 175.6104 70 Q 4.5419 8.0902 121.2668 55.8238 31.0149 175.2258 71 K 4.2209 7.6138 120.3455 56.4250 32.6796 175.6491 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 S 8.33 4.30 0.00 3.85 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 2 H 8.31 4.54 0.00 3.21 3.29 0.00 5.68 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 G 7.64 4.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 T 8.11 4.67 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 1.19 0.00 0.00 5 R 8.22 4.64 0.00 1.81 1.99 0.00 3.36 0.00 0.00 3.29 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.96 0.00 6 K 8.79 4.56 0.00 1.84 1.78 0.00 1.88 0.00 0.00 1.74 0.00 0.00 2.81 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.48 1.49 7.81 7 G 8.99 3.31 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 0.00 *9 L 9.21 4.53 0.00 1.91 1.77 1.13 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 10 I 8.91 4.67 1.93 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.14 0.90 0.92 0.00 0.00 11 E 8.58 5.13 0.00 1.86 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 2.08 2.07 0.00 12 C 8.93 4.80 0.00 2.94 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 13 D 8.72 4.49 0.00 2.71 2.69 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 0.00 0.00 0.00 14 P 0.00 4.47 0.00 2.21 2.48 0.00 3.80 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 2.02 1.90 0.00 15 A 7.74 3.93 1.06 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 0.00 0.00 0.00 0.00 0.00 0.00 *17 K 8.09 4.22 0.00 1.88 1.95 0.00 1.86 0.00 0.00 1.85 0.00 0.00 2.93 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.43 1.42 7.81 18 Q 7.74 4.19 0.00 2.38 2.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.59 0.00 0.00 0.00 0.00 0.00 2.60 2.61 0.00 19 F 8.33 4.51 0.00 3.10 3.08 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 20 L 8.13 4.35 0.00 2.01 2.09 1.02 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.00 0.00 0.00 0.00 0.00 0.00 21 L 8.08 3.99 0.00 2.02 1.77 1.00 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.78 0.00 0.00 0.00 0.00 0.00 0.00 22 Y 8.36 4.05 0.00 3.08 3.24 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 0.00 23 L 8.62 4.08 0.00 2.33 2.03 1.03 1.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 24 D 8.54 4.08 0.00 1.61 2.46 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.05 3.94 0.00 1.84 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 2.28 2.63 0.00 26 S 7.57 4.31 0.00 3.78 3.43 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 0.00 27 N 7.99 4.17 0.00 2.88 2.89 0.00 0.00 6.83 7.60 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 28 A 7.87 3.98 1.34 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 0.00 0.00 0.00 29 L 8.12 4.47 0.00 1.72 1.69 0.59 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.37 0.00 0.00 0.00 0.00 0.00 0.00 30 G 10.07 4.12 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 K 7.25 4.60 0.00 1.86 1.76 0.00 1.60 0.00 0.00 1.73 0.00 0.00 2.81 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.35 1.51 7.81 32 K 8.48 4.17 0.00 1.74 1.69 0.00 1.61 0.00 0.00 1.87 0.00 0.00 2.93 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.42 1.33 7.81 33 F 8.25 4.96 0.00 2.97 3.17 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 34 I 8.15 4.29 1.67 0.00 0.00 0.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.92 -0.36 0.87 0.00 0.00 35 I 8.38 4.10 2.06 0.00 0.00 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.41 1.08 0.00 0.00 36 Q 7.77 4.62 0.00 2.21 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.30 7.06 0.00 0.00 0.00 0.00 0.00 2.37 2.38 0.00 37 D 8.78 4.94 0.00 2.69 2.55 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.60 4.38 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 1.32 1.01 0.90 0.00 0.00 39 D 8.00 5.12 0.00 2.73 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 40 D 8.55 4.47 0.00 2.87 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 41 T 7.61 5.06 4.25 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 1.20 0.00 0.00 42 H 8.29 6.09 0.00 3.20 3.22 0.00 6.07 0.00 0.00 0.00 0.00 6.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 V 8.32 4.78 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 0.96 0.00 0.00 0.99 0.00 0.00 44 F 9.21 5.17 0.00 3.06 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 45 V 7.87 4.90 2.36 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 1.00 0.00 0.00 0.90 0.00 0.00 46 I 8.19 3.70 2.02 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 1.23 0.59 0.96 0.00 0.00 47 A 8.68 4.07 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 48 E 7.79 4.54 0.00 2.15 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 0.00 2.30 2.28 0.00 49 L 7.84 3.86 0.00 1.84 1.62 0.32 0.78 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 50 V 7.64 3.54 2.05 0.00 0.00 0.00 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 0.90 0.00 0.00 51 N 8.13 4.27 0.00 2.90 2.86 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 52 V 7.65 3.54 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 1.06 0.00 0.00 1.00 0.00 0.00 53 L 8.00 3.87 0.00 1.78 1.75 0.85 0.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 54 Q 8.41 3.98 0.00 2.11 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.08 6.76 0.00 0.00 0.00 0.00 0.00 2.36 2.35 0.00 55 E 8.39 4.08 0.00 2.16 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 0.00 2.30 2.31 0.00 56 R 8.17 3.96 0.00 1.95 2.04 0.00 3.20 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.68 0.00 57 V 7.96 3.72 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 0.95 0.00 0.00 1.00 0.00 0.00 58 G 7.47 3.62 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 0.00 0.00 0.00 0.00 0.00 0.00 59 E 7.70 4.14 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 2.35 2.52 0.00 60 L 7.34 4.24 0.00 1.90 1.66 0.93 1.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 *62 D 7.59 4.42 0.00 2.68 2.66 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 0.00 0.00 0.00 0.00 63 Q 8.56 4.18 0.00 2.05 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.76 0.00 0.00 0.00 0.00 0.00 2.37 2.30 0.00 64 N 9.26 5.02 0.00 2.91 2.94 0.00 0.00 6.88 7.19 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 65 A 8.68 3.85 0.98 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 66 F 8.60 4.68 0.00 3.23 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 67 S 8.08 4.19 0.00 3.97 3.97 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 68 L 7.77 4.43 0.00 1.60 1.71 0.91 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 0.00 0.00 0.00 0.00 0.00 0.00 69 T 7.89 4.18 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 1.21 0.00 0.00 70 Q 8.09 4.54 0.00 2.15 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.33 6.77 0.00 0.00 0.00 0.00 0.00 2.26 2.34 0.00 71 K 7.61 4.22 0.00 2.09 1.65 0.00 1.72 0.00 0.00 1.92 0.00 0.00 3.15 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.37 1.39 7.81 * Residues marked with a * may have inaccurate shift predictions.