NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 Y 4.9641 8.1444 118.9349 56.5315 39.9877 174.9922 5 S 4.8091 7.7974 116.0145 56.4524 64.9211 173.5104 6 F 3.3972 8.9908 125.5453 61.2781 39.2156 175.6962 7 Y 3.8313 8.2476 117.1568 60.9734 38.6011 177.7025 8 Q 4.0433 8.1475 116.7849 58.9283 28.9212 178.1645 9 F 3.2704 7.7736 120.7075 60.6033 39.7436 178.9823 10 V 2.8302 6.9181 120.4211 62.1038 30.5985 177.3958 *12 T 3.9671 7.8928 107.8821 60.9269 70.8479 174.7771 13 V 3.5332 7.0503 121.9987 64.3184 31.9212 176.1759 14 R 3.9049 7.3750 117.9146 57.9469 30.2468 175.5798 15 G 3.8876 8.6661 108.9901 45.4141 0.0000 174.2559 16 R 3.7466 7.5989 120.4589 56.9956 30.9026 176.6551 17 H 5.0252 8.4634 125.2773 53.9544 27.9954 172.6580 18 D 4.6327 7.0479 118.8134 51.7202 42.1927 176.0032 19 D 4.4370 8.7407 117.5204 57.6445 40.5966 178.9429 20 K 4.1080 8.2205 118.9846 59.3915 32.2067 179.3784 21 G 4.2206 8.1703 107.2956 47.2903 0.0000 176.0212 22 R 3.9448 7.9954 120.2900 58.9422 30.0299 178.8640 23 L 4.2293 8.2806 120.1895 58.1413 42.0689 178.6442 24 A 3.8333 8.4271 121.1711 55.3435 18.1809 179.2893 25 E 3.8872 8.2400 117.6097 59.3447 29.4482 178.9108 26 E 3.9700 7.9959 118.0996 59.2904 29.9215 179.0602 27 I 4.0038 8.2523 120.2389 64.3099 36.9180 177.9561 28 F 4.1859 8.0526 120.3103 61.7849 39.2529 176.8142 29 D 4.5816 8.1430 116.3720 55.5484 41.0913 176.6780 30 D 4.6237 7.8197 119.0441 52.9947 40.8646 176.3398 31 L 3.8497 8.5102 127.3785 56.9864 41.9180 178.3023 32 A 4.5605 7.8258 119.0318 51.3618 19.2444 176.5880 33 F 3.2871 8.0890 120.3279 58.0231 39.6357 173.7938 34 P 4.1922 0.0000 0.0000 62.7549 29.7053 176.4641 35 K 4.1602 8.1494 122.5621 57.4512 32.1132 177.4233 36 H 4.8929 7.7832 114.5219 55.2985 30.1538 173.1786 37 D 4.9303 8.0285 119.8287 53.0897 42.0221 175.8910 38 D 4.9860 8.6751 121.7265 54.5479 43.1018 176.6754 39 D 4.7594 7.9521 119.2322 53.3400 43.0000 176.2468 40 F 3.5137 8.7926 128.5125 61.5231 39.4293 177.2008 41 N 4.2219 8.2637 115.4873 56.0025 38.3464 177.5042 42 I 3.6098 7.8306 121.2878 64.4072 37.2153 178.4996 43 L 3.6863 7.6183 119.8291 57.5932 41.3900 179.4899 44 S 3.2332 7.8088 113.4773 61.1274 61.9587 176.0257 45 D 4.2060 7.8042 120.8059 57.2593 40.6951 177.7742 46 Y 3.9758 7.6642 119.9202 60.8174 38.6475 178.2682 47 I 3.2973 7.5446 120.6649 64.3108 36.8718 178.2658 48 E 3.9383 7.8260 118.5999 58.8289 29.3314 178.5289 49 T 4.3896 7.2348 106.5747 60.6077 69.8377 173.8402 50 H 4.7451 7.5297 120.0375 54.1628 31.2254 174.9906 51 G 3.7872 8.6810 112.9341 47.3301 0.0000 174.2491 52 D 4.2294 7.9289 118.2560 54.6686 39.7509 175.9403 53 F 4.8296 7.7207 119.3233 56.3138 39.4876 175.3490 54 T 4.6804 8.4000 113.5538 60.5592 70.0387 174.2663 55 L 4.2990 7.9602 122.0143 54.3724 43.2572 177.6638 56 P 4.7129 0.0000 0.0000 62.0444 30.6872 179.4601 *58 S 4.4303 8.6594 116.9531 59.3643 65.0745 176.6141 59 V 3.6184 8.3235 120.9468 66.0070 31.3038 177.6166 60 F 4.3096 8.4033 119.9240 61.4252 39.1835 176.3121 61 D 4.4288 8.4100 117.9801 57.8379 40.7474 178.4778 62 D 4.3824 8.3853 118.1292 57.0006 41.1662 178.0447 63 L 4.1069 8.2282 121.5364 58.2644 42.0818 178.3057 64 Y 4.1214 8.3773 119.9671 60.5726 38.6983 177.3487 65 E 3.9401 8.5084 120.4216 59.3760 29.7439 178.4444 66 E 3.9118 8.2967 119.2324 59.3018 29.7300 177.9028 67 Y 2.6209 7.7538 119.7639 60.5706 38.7612 178.3478 68 T 3.3481 7.6469 110.5596 64.5537 68.6159 175.8812 69 E 3.8961 8.0967 122.1285 58.6744 29.7132 178.2173 70 W 4.3210 8.3974 128.9429 60.6239 30.5740 177.4713 71 L 3.5540 8.2684 120.0842 57.9870 41.3477 179.0954 72 K 4.2491 7.8481 119.5005 59.0812 31.9827 179.1766 73 F 3.8102 8.4463 118.1423 60.4244 38.5619 177.5421 74 L 3.7186 7.5741 118.7368 58.2420 42.0323 178.3158 75 E 3.9851 8.2422 118.8611 59.0764 29.2214 177.9850 76 H 4.8043 7.6691 114.2802 55.8976 31.2565 173.3271 77 H 4.3730 8.3008 122.0461 56.4705 28.9536 173.7502 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 4 Y 8.14 4.96 0.00 3.09 3.18 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 5 S 7.80 4.81 0.00 4.12 3.91 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 6 F 8.99 3.40 0.00 2.41 3.12 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 7 Y 8.25 3.83 0.00 3.13 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 8 Q 8.15 4.04 0.00 2.29 2.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.14 6.80 0.00 0.00 0.00 0.00 0.00 2.42 2.54 0.00 9 F 7.77 3.27 0.00 1.51 2.78 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 10 V 6.92 2.83 1.44 0.00 0.00 0.00 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 0.01 0.00 0.00 *12 T 7.89 3.97 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 1.07 0.00 0.00 13 V 7.05 3.53 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 0.80 0.00 0.00 0.12 0.00 0.00 14 R 7.37 3.90 0.00 1.52 1.57 0.00 2.66 0.00 0.00 2.65 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 1.46 0.00 15 G 8.67 3.89 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 0.00 0.00 0.00 16 R 7.60 3.75 0.00 1.95 1.73 0.00 3.04 0.00 0.00 3.07 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.55 0.00 17 H 8.46 5.03 0.00 3.15 3.25 0.00 5.97 0.00 0.00 0.00 0.00 6.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 D 7.05 4.63 0.00 2.79 2.77 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 19 D 8.74 4.44 0.00 2.74 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 20 K 8.22 4.11 0.00 1.97 1.83 0.00 1.70 0.00 0.00 1.94 0.00 0.00 3.01 0.00 0.00 3.07 0.00 0.00 0.00 0.00 1.58 1.54 7.81 21 G 8.17 4.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.00 3.94 0.00 2.09 2.01 0.00 3.15 0.00 0.00 3.10 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.77 0.00 23 L 8.28 4.23 0.00 1.86 1.89 1.25 1.70 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 24 A 8.43 3.83 1.18 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 25 E 8.24 3.89 0.00 2.22 2.06 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 2.30 2.44 0.00 26 E 8.00 3.97 0.00 2.39 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 2.33 2.70 0.00 27 I 8.25 4.00 1.82 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 1.17 1.44 -0.03 0.00 0.00 28 F 8.05 4.19 0.00 2.87 3.26 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 29 D 8.14 4.58 0.00 2.81 2.68 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 0.00 0.00 0.00 0.00 30 D 7.82 4.62 0.00 3.19 3.10 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 0.00 0.00 0.00 31 L 8.51 3.85 0.00 1.67 1.70 0.88 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.88 0.00 0.00 0.00 0.00 0.00 0.00 32 A 7.83 4.56 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 33 F 8.09 3.29 0.00 3.22 2.94 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.19 0.00 2.14 1.86 0.00 2.20 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.17 1.11 0.00 35 K 8.15 4.16 0.00 1.28 1.11 0.00 1.27 0.00 0.00 0.86 0.00 0.00 2.80 0.00 0.00 2.84 0.00 0.00 0.00 0.00 0.30 1.22 7.81 36 H 7.78 4.89 0.00 3.08 3.29 0.00 5.64 0.00 0.00 0.00 0.00 7.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 D 8.03 4.93 0.00 2.60 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 38 D 8.68 4.99 0.00 2.83 3.01 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 39 D 7.95 4.76 0.00 2.87 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 F 8.79 3.51 0.00 2.43 2.84 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 41 N 8.26 4.22 0.00 2.91 2.83 0.00 0.00 7.10 7.25 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 42 I 7.83 3.61 1.95 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.97 0.86 0.00 0.00 43 L 7.62 3.69 0.00 1.52 1.47 0.49 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.55 0.00 0.00 0.00 0.00 0.00 0.00 44 S 7.81 3.23 0.00 2.92 3.49 0.00 0.00 0.00 0.00 0.00 0.00 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 D 7.80 4.21 0.00 2.77 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 46 Y 7.66 3.98 0.00 2.84 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 47 I 7.54 3.30 1.24 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.70 0.19 0.60 0.00 0.00 48 E 7.83 3.94 0.00 2.05 1.94 0.00 0.00 0.00 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 2.29 0.00 49 T 7.23 4.39 4.09 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 1.14 0.00 0.00 50 H 7.53 4.75 0.00 3.27 3.45 0.00 5.80 0.00 0.00 0.00 0.00 6.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 G 8.68 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 0.00 0.00 0.00 52 D 7.93 4.23 0.00 2.36 2.61 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.72 4.83 0.00 3.11 3.07 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 0.00 0.00 0.00 0.00 54 T 8.40 4.68 4.27 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 1.25 0.00 0.00 55 L 7.96 4.30 0.00 1.78 1.74 1.06 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.42 0.00 0.00 0.00 0.00 0.00 0.00 56 P 0.00 4.71 0.00 2.23 1.77 0.00 3.69 0.00 0.00 3.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.16 2.13 0.00 *58 S 8.66 4.43 0.00 4.09 4.23 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.32 3.62 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 1.17 0.00 0.00 1.03 0.00 0.00 60 F 8.40 4.31 0.00 3.22 3.14 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 61 D 8.41 4.43 0.00 2.93 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 62 D 8.39 4.38 0.00 2.97 2.73 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 63 L 8.23 4.11 0.00 2.03 1.96 0.95 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.76 0.00 0.00 0.00 0.00 0.00 0.00 64 Y 8.38 4.12 0.00 2.57 2.86 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 65 E 8.51 3.94 0.00 2.12 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 2.33 2.34 0.00 66 E 8.30 3.91 0.00 2.31 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.41 0.00 67 Y 7.75 2.62 0.00 2.50 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 T 7.65 3.35 4.10 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 0.00 0.00 1.13 0.00 0.00 69 E 8.10 3.90 0.00 2.10 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 0.00 2.37 2.53 0.00 70 W 8.40 4.32 0.00 3.22 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 71 L 8.27 3.55 0.00 1.44 1.48 0.79 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 72 K 7.85 4.25 0.00 1.98 1.73 0.00 1.67 0.00 0.00 1.67 0.00 0.00 2.98 0.00 0.00 2.92 0.00 0.00 0.00 0.00 1.35 1.24 7.81 73 F 8.45 3.81 0.00 3.18 2.98 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 74 L 7.57 3.72 0.00 1.00 1.52 0.74 0.26 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 75 E 8.24 3.99 0.00 2.13 1.93 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 2.21 2.18 0.00 76 H 7.67 4.80 0.00 3.07 3.13 0.00 5.90 0.00 0.00 0.00 0.00 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 H 8.30 4.37 0.00 3.33 3.17 0.00 5.74 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.