NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 S 4.3362 8.3344 115.4090 58.5366 64.9607 173.5881 3 I 3.0038 7.3103 120.3298 59.1827 37.6716 172.7450 4 K 4.3408 8.1633 129.9425 53.5792 33.4995 173.2380 5 P 4.3566 0.0000 0.0000 62.5955 32.2881 175.5974 6 L 4.6464 8.1182 119.4034 54.3288 45.1780 178.9346 7 H 4.1743 8.5380 118.2663 56.7486 27.6291 176.0095 8 D 5.0401 8.6854 127.4458 53.9790 39.5071 175.7742 9 R 4.6172 7.9729 119.0926 56.9494 31.5380 175.8467 10 V 4.7707 8.8443 121.5926 61.2909 35.3404 174.0504 11 V 4.7443 8.6655 127.9773 61.6364 33.2906 174.5874 12 V 4.9577 8.7313 127.4145 60.9611 34.8666 173.7809 13 K 4.8524 9.0085 129.0302 54.1321 33.7323 173.8793 14 P 5.0441 0.0000 0.0000 62.4958 31.9781 176.9626 15 I 4.2097 8.2870 112.4823 61.9109 41.2445 174.4798 *35 S 4.5312 7.8129 115.8534 58.7127 64.0196 173.1337 36 T 4.5158 8.2635 111.4738 59.9951 72.6281 173.1383 37 K 4.8285 7.5100 121.6036 54.8677 34.8092 175.4080 38 G 4.4766 7.8779 106.8195 46.2526 0.0000 171.6762 39 E 5.2602 8.7354 121.3570 54.0817 32.8894 174.8975 40 V 4.2995 9.0232 126.0115 62.7945 32.0838 176.3602 41 V 4.2377 8.9380 127.9229 63.9572 33.4883 175.3985 42 A 4.8720 7.6551 119.7623 50.5474 22.5456 175.1762 43 I 4.8058 8.1374 112.4805 58.7390 40.7235 175.5506 44 G 3.8729 8.6230 111.4012 45.2668 0.0000 173.6217 45 A 4.1210 8.8010 124.1567 54.3200 18.7150 177.1873 46 G 3.9899 7.8957 100.5622 43.7663 0.0000 173.0167 47 K 4.0660 8.5712 125.3935 55.5337 33.2515 174.4023 48 P 4.7698 0.0000 0.0000 62.7551 32.1250 175.5935 49 L 4.7018 9.2790 123.8348 52.9492 44.3835 177.2721 50 D 4.3759 9.0226 122.4564 57.9512 40.7706 178.3918 51 N 4.5862 8.0762 112.0477 53.1052 37.0368 175.1043 52 G 3.8256 8.3810 106.1160 46.5364 0.0000 173.2613 53 S 4.8522 7.6992 112.5512 56.1745 67.1428 172.0679 54 L 5.1638 8.1939 119.0549 52.7558 43.7191 175.9287 55 H 4.2821 9.4335 123.9746 56.4393 30.7617 174.2253 56 A 4.2077 8.5447 128.5014 51.1022 18.7953 175.4510 57 P 4.4238 0.0000 0.0000 63.1802 31.9899 176.6885 58 V 4.3235 9.4565 114.2393 61.0975 31.9028 175.9829 59 V 4.7334 7.4628 112.3509 59.3066 35.5404 174.7320 60 K 4.6555 8.6213 119.3419 54.4710 35.4692 176.1091 61 V 3.9608 8.3035 120.3262 64.4313 31.6593 175.8192 62 G 4.1288 8.8887 115.4753 45.5845 0.0000 173.8739 63 D 4.6944 8.2614 120.8777 54.3836 42.0245 175.8161 64 K 4.8710 8.9301 122.7065 55.9811 33.7997 176.3919 65 V 5.1564 8.9965 116.6385 59.7457 36.6727 174.1341 66 I 4.9007 8.5636 115.9524 59.5621 40.3057 174.0053 67 Y 5.2597 8.0852 121.5178 55.4869 42.2689 174.2476 68 G 3.7887 8.3511 106.1789 45.1207 0.0000 174.6778 69 Q 3.7344 8.6581 124.6781 58.5607 28.9279 176.9394 70 Y 4.9560 7.3609 113.0102 57.4349 38.6864 175.4310 71 A 4.0944 8.1321 123.2390 53.0481 19.1405 180.4904 72 G 3.9493 8.5836 110.8552 44.9084 0.0000 172.5628 73 S 4.9502 8.3960 113.8377 56.8135 66.0514 174.4268 74 S 5.2477 8.6974 118.8169 58.6491 64.3554 173.3188 75 Y 4.8526 9.1294 119.2257 56.2473 41.2781 173.7601 76 K 4.8089 8.6412 122.7910 55.3064 34.6609 176.4099 77 S 4.3380 9.3181 117.3991 58.5053 65.1488 174.3298 78 E 3.8608 9.6075 128.0544 57.6196 26.5493 175.3644 79 G 3.8525 8.3529 103.7821 45.9909 0.0000 174.1316 80 V 3.9186 7.5290 120.1375 61.1398 32.6024 174.0708 81 E 4.5362 8.2079 127.8879 55.2290 30.6457 174.5657 82 Y 4.8613 8.4533 123.8152 56.1262 42.1283 174.4467 83 K 5.1321 8.8656 120.0229 54.7726 35.3365 175.5622 84 V 4.7069 9.1924 125.1503 61.5024 33.1036 174.5508 85 L 5.1296 8.5436 127.9358 52.7116 45.1427 176.5576 86 R 4.3627 8.8006 120.2088 55.6437 30.9696 177.5992 87 E 3.8705 9.0562 123.1379 59.6651 29.6672 178.9430 88 D 4.4123 8.0059 116.3086 56.6995 41.2141 176.6557 89 D 4.4661 8.4581 119.1307 56.2726 41.0366 175.7673 90 I 4.5985 7.5515 120.9249 60.1242 37.5427 175.6390 91 L 4.3043 9.0072 126.9653 57.5715 42.1659 177.8543 92 A 4.5805 7.6432 117.8506 50.7512 22.5976 175.3623 93 V 4.2840 8.4601 122.2089 62.8515 31.9252 175.5275 94 I 4.1536 8.5557 128.8311 62.1319 38.8371 176.2320 95 G 3.7578 7.7524 114.9249 46.4418 0.0000 172.6682 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 S 8.33 4.34 0.00 4.00 4.07 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 3 I 7.31 3.00 1.75 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.51 0.86 0.00 0.00 4 K 8.16 4.34 0.00 1.68 1.64 0.00 1.80 0.00 0.00 1.72 0.00 0.00 3.08 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.27 1.35 7.81 5 P 0.00 4.36 0.00 2.35 2.08 0.00 3.66 0.00 0.00 3.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 1.93 0.00 6 L 8.12 4.65 0.00 1.68 1.50 0.89 1.00 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 7 H 8.54 4.17 0.00 3.37 2.41 0.00 6.06 0.00 0.00 0.00 0.00 6.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 D 8.69 5.04 0.00 2.81 2.87 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 0.00 0.00 0.00 9 R 7.97 4.62 0.00 1.79 1.84 0.00 3.19 0.00 0.00 3.08 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.68 0.00 10 V 8.84 4.77 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 1.04 0.00 0.00 0.92 0.00 0.00 11 V 8.67 4.74 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 1.09 0.00 0.00 0.86 0.00 0.00 12 V 8.73 4.96 1.81 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 0.95 0.00 0.00 0.83 0.00 0.00 13 K 9.01 4.85 0.00 2.06 1.74 0.00 1.77 0.00 0.00 1.70 0.00 0.00 2.82 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.33 1.22 7.81 14 P 0.00 5.04 0.00 1.99 2.07 0.00 3.75 0.00 0.00 4.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.03 0.00 15 I 8.29 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 1.38 0.17 0.98 0.00 0.00 *35 S 7.81 4.53 0.00 3.86 3.87 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 0.00 0.00 0.00 36 T 8.26 4.52 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.00 0.00 37 K 7.51 4.83 0.00 1.67 1.71 0.00 1.95 0.00 0.00 1.74 0.00 0.00 2.80 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.38 1.18 7.81 38 G 7.88 4.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.74 5.26 0.00 2.06 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 2.41 0.00 40 V 9.02 4.30 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 0.99 0.00 0.00 0.96 0.00 0.00 41 V 8.94 4.24 2.31 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 0.78 0.00 0.00 1.06 0.00 0.00 42 A 7.66 4.87 1.17 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 0.00 0.00 43 I 8.14 4.81 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 1.27 0.76 0.96 0.00 0.00 44 G 8.62 3.87 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 0.00 0.00 0.00 0.00 0.00 0.00 45 A 8.80 4.12 1.29 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 7.90 3.99 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 0.00 0.00 0.00 47 K 8.57 4.07 0.00 1.88 1.73 0.00 1.75 0.00 0.00 1.83 0.00 0.00 3.02 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.48 1.42 7.81 48 P 0.00 4.77 0.00 1.90 1.91 0.00 3.42 0.00 0.00 3.44 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.96 0.00 49 L 9.28 4.70 0.00 1.56 1.51 0.90 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 50 D 9.02 4.38 0.00 2.64 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 51 N 8.08 4.59 0.00 2.80 2.90 0.00 0.00 6.07 7.00 0.00 0.00 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 G 8.38 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 S 7.70 4.85 0.00 3.94 3.95 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.19 5.16 0.00 1.52 1.60 0.91 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.00 0.00 0.00 0.00 0.00 0.00 55 H 9.43 4.28 0.00 3.25 3.25 0.00 5.78 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 A 8.54 4.21 1.21 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 0.00 0.00 57 P 0.00 4.42 0.00 2.03 1.98 0.00 3.62 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.10 2.09 0.00 58 V 9.46 4.32 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 0.66 0.00 0.00 1.03 0.00 0.00 59 V 7.46 4.73 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 0.78 0.00 0.00 0.93 0.00 0.00 60 K 8.62 4.66 0.00 1.90 1.85 0.00 1.33 0.00 0.00 1.57 0.00 0.00 2.98 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.57 1.37 7.81 61 V 8.30 3.96 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 0.91 0.00 0.00 0.93 0.00 0.00 62 G 8.89 4.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 D 8.26 4.69 0.00 2.76 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 64 K 8.93 4.87 0.00 1.73 1.73 0.00 1.61 0.00 0.00 1.66 0.00 0.00 2.83 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.45 1.43 7.81 65 V 9.00 5.16 2.21 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 1.05 0.00 0.00 1.14 0.00 0.00 66 I 8.56 4.90 1.79 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 1.44 1.27 0.85 0.00 0.00 67 Y 8.09 5.26 0.00 2.96 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.35 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 69 Q 8.66 3.73 0.00 1.67 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 7.44 0.00 0.00 0.00 0.00 0.00 1.79 1.16 0.00 70 Y 7.36 4.96 0.00 3.07 2.89 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 71 A 8.13 4.09 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 72 G 8.58 3.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 S 8.40 4.95 0.00 3.77 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 74 S 8.70 5.25 0.00 3.82 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 75 Y 9.13 4.85 0.00 3.12 3.05 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 0.00 0.00 0.00 0.00 76 K 8.64 4.81 0.00 1.64 1.71 0.00 1.75 0.00 0.00 1.63 0.00 0.00 2.65 0.00 0.00 2.94 0.00 0.00 0.00 0.00 1.29 1.35 7.81 77 S 9.32 4.34 0.00 3.78 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 78 E 9.61 3.86 0.00 2.19 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 0.00 2.25 2.27 0.00 79 G 8.35 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 80 V 7.53 3.92 2.20 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 -0.06 0.00 0.00 0.92 0.00 0.00 81 E 8.21 4.54 0.00 1.90 1.67 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 2.15 2.28 0.00 82 Y 8.45 4.86 0.00 2.57 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 83 K 8.87 5.13 0.00 1.50 1.56 0.00 1.83 0.00 0.00 1.65 0.00 0.00 2.93 0.00 0.00 3.15 0.00 0.00 0.00 0.00 1.39 1.50 7.81 84 V 9.19 4.71 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 0.98 0.00 0.00 0.79 0.00 0.00 85 L 8.54 5.13 0.00 1.53 1.58 0.53 0.52 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 86 R 8.80 4.36 0.00 1.90 1.85 0.00 3.17 0.00 0.00 3.10 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.56 0.00 87 E 9.06 3.87 0.00 2.12 1.99 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 2.32 2.29 0.00 88 D 8.01 4.41 0.00 2.67 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 89 D 8.46 4.47 0.00 2.88 2.74 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 0.00 0.00 0.00 90 I 7.55 4.60 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 1.31 0.79 1.03 0.00 0.00 91 L 9.01 4.30 0.00 1.65 1.74 0.98 0.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 0.00 0.00 0.00 0.00 0.00 0.00 92 A 7.64 4.58 1.20 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 93 V 8.46 4.28 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 0.88 0.00 0.00 1.01 0.00 0.00 94 I 8.56 4.15 1.99 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 1.16 0.98 0.91 0.00 0.00 95 G 7.75 3.76 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 0.00 0.00 0.00 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.