NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 I 4.1573 7.9829 118.5496 59.9041 37.9792 178.1493 3 D 4.2992 8.2202 118.6966 54.8198 40.0754 177.8838 4 T 4.4338 8.1542 110.0837 60.8211 70.8460 177.8031 5 A 4.2821 7.9091 123.2664 55.6248 19.3748 179.5834 6 A 4.1065 7.8074 120.0840 54.8897 18.5569 179.8570 7 K 4.2503 8.1268 118.7159 56.1139 32.4008 184.2138 *8 F 4.2300 7.8066 116.3939 58.9667 38.4306 183.0444 9 I 4.2960 7.6455 115.7308 60.8074 36.1756 182.0753 10 G 3.4441 7.8868 107.7062 48.4336 0.0000 175.7141 11 A 3.9098 7.5251 121.3986 53.8496 18.5376 178.6516 12 G 3.7452 8.0325 104.7085 47.6986 0.0000 176.0685 13 A 3.9700 7.6481 122.5164 54.5918 18.9086 178.9442 14 A 4.1330 7.7709 120.1472 54.8524 18.6943 179.2952 15 T 4.3510 7.5971 109.0643 61.7961 68.6220 181.7793 16 V 4.2234 7.4646 117.3205 61.7973 31.5788 181.8389 17 G 3.9221 7.6791 109.6048 47.8503 0.0000 176.5183 18 V 4.0837 7.5221 119.4407 63.3426 32.2607 182.7465 19 A 4.4353 7.8822 120.0520 55.3385 18.3505 179.9276 20 G 3.6783 8.0827 106.8616 48.6351 0.0000 176.8104 21 S 4.4133 8.0621 120.6503 62.2593 61.9391 178.5036 22 G 3.7485 7.9432 106.9284 48.2360 0.0000 175.6806 23 A 4.0344 7.7169 122.1360 53.8293 18.6533 179.6374 24 G 3.7008 8.3251 106.6338 47.8210 0.0000 176.3490 25 I 4.0621 7.5990 122.3178 64.1996 35.2566 183.2890 26 G 3.8953 7.8283 107.7962 48.3711 0.0000 176.7977 27 T 4.1182 7.7221 118.5513 66.5709 67.3401 182.3864 28 V 4.0442 7.5935 124.5032 65.7841 31.0613 180.0655 *29 F 4.4598 7.9027 117.8823 59.7312 38.2151 181.7393 30 G 4.0358 7.6743 106.4562 49.0605 0.0000 176.8623 31 S 4.4262 8.6236 123.3288 62.5020 62.4617 178.2718 32 L 4.5292 7.5871 125.4699 59.7605 40.6128 185.0000 33 I 4.1936 7.2818 121.5749 65.7698 35.3457 183.5409 34 I 4.1425 7.6741 119.8867 64.0071 35.2104 181.0050 35 G 3.9939 8.0350 107.4826 49.0120 0.0000 175.9449 *36 Y 4.2052 7.8248 121.3126 60.3272 36.7537 179.4109 37 A 4.3136 7.4219 122.2167 56.4655 18.6426 180.1085 38 R 4.0475 7.6809 118.9970 58.8039 29.7546 179.1653 39 N 4.6039 7.3058 118.6348 52.6232 37.4904 178.4181 40 P 4.9890 0.0000 0.0000 63.1552 34.1340 176.5393 41 S 4.5338 7.9314 118.5442 59.1108 60.6201 179.7533 42 L 4.1987 7.0833 128.1297 57.1269 41.8488 179.4697 43 K 4.2062 7.9413 122.3053 56.3011 32.5882 178.7516 44 Q 3.7756 9.1564 126.6168 55.2142 27.0397 168.1989 45 Q 3.8492 8.2237 119.2103 56.7671 27.3416 176.8673 46 L 4.2517 8.0005 117.6423 57.6530 41.6429 182.0233 *47 F 4.4028 7.8887 117.4160 58.3724 38.1730 179.1360 48 S 4.5066 8.0392 116.7548 60.9957 63.0293 181.3020 *49 Y 4.3620 7.5849 119.2317 61.2843 36.7887 182.9811 50 A 4.3534 8.0716 122.1673 55.9207 18.3495 180.1808 51 I 3.8662 7.8264 121.1904 65.6054 34.7931 183.1135 52 L 4.4637 7.9299 122.4839 58.1528 41.2575 180.8872 53 G 4.1702 8.0644 105.1347 46.7950 0.0000 175.8090 *54 F 4.2306 7.8515 121.3612 59.7498 38.4826 182.6532 55 A 4.4208 7.8103 121.5896 55.7800 18.6611 179.5896 56 L 4.2545 7.4746 121.3748 58.6611 41.1818 181.4317 57 S 4.8412 7.6071 118.1337 63.2100 63.1513 181.4943 58 E 4.4679 7.8512 118.9096 58.7145 29.5730 180.9321 59 A 4.3432 7.7609 123.3085 56.7175 18.6557 180.2285 60 M 4.2418 8.0528 118.3821 59.0334 31.5566 182.1418 61 G 3.8346 7.6653 107.4952 48.8508 0.0000 176.6803 62 L 4.1138 8.3941 127.6891 59.4410 39.3361 181.6269 *63 F 4.5283 7.9879 121.9986 62.4368 37.7210 182.2082 64 C 4.8064 8.0674 119.9143 63.0438 27.5997 179.9794 65 L 4.5152 8.3801 125.0381 59.0055 40.4373 182.5577 66 M 4.6339 7.5966 119.7829 60.5840 31.6136 184.8837 67 V 4.0112 7.3218 118.5387 66.1284 30.3980 181.9442 68 A 4.3407 7.9901 123.6216 54.8076 17.7083 179.5182 *69 F 4.0972 7.7005 120.7721 60.5178 38.2209 182.9631 70 L 4.4840 7.6265 122.4762 59.7387 41.0122 184.2605 71 I 4.5296 7.7778 118.4361 63.2212 36.1416 181.0439 72 L 4.8848 7.2504 121.9094 58.4656 42.1411 182.3363 *73 F 4.5088 7.6940 118.7799 57.6397 39.1526 179.1103 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 I 7.98 4.16 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 0.64 0.91 0.00 0.00 3 D 8.22 4.30 0.00 2.77 2.60 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 0.00 0.00 0.00 0.00 4 T 8.15 4.43 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 5 A 7.91 4.28 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 6 A 7.81 4.11 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.13 4.25 0.00 1.69 1.81 0.00 1.78 0.00 0.00 1.85 0.00 0.00 2.85 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.41 0.99 7.81 *8 F 7.81 4.23 0.00 2.32 2.22 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 9 I 7.65 4.30 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 1.35 0.60 0.91 0.00 0.00 10 G 7.89 3.44 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 A 7.53 3.91 1.45 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 G 8.03 3.75 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 0.00 0.00 0.00 13 A 7.65 3.97 1.25 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 0.00 0.00 0.00 14 A 7.77 4.13 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 15 T 7.60 4.35 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 16 V 7.46 4.22 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 0.86 0.00 0.00 0.93 0.00 0.00 17 G 7.68 3.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 V 7.52 4.08 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 0.84 0.00 0.00 0.93 0.00 0.00 19 A 7.88 4.44 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 20 G 8.08 3.68 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 0.00 0.00 0.00 21 S 8.06 4.41 0.00 3.75 3.88 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 0.00 0.00 0.00 22 G 7.94 3.75 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 0.00 0.00 0.00 23 A 7.72 4.03 1.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 G 8.33 3.70 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 25 I 7.60 4.06 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 1.45 0.73 0.91 0.00 0.00 26 G 7.83 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 27 T 7.72 4.12 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 28 V 7.59 4.04 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 0.71 0.00 0.00 0.93 0.00 0.00 *29 F 7.90 4.46 0.00 2.27 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 0.00 0.00 0.00 30 G 7.67 4.04 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 0.00 0.00 0.00 0.00 0.00 0.00 31 S 8.62 4.43 0.00 3.72 3.88 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 0.00 0.00 0.00 32 L 7.59 4.53 0.00 1.77 1.70 0.92 0.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.59 0.00 0.00 0.00 0.00 0.00 0.00 33 I 7.28 4.19 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 0.54 0.91 0.00 0.00 34 I 7.67 4.14 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 1.45 1.11 0.91 0.00 0.00 35 G 8.03 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 *36 Y 7.82 4.21 0.00 2.37 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 0.00 0.00 0.00 0.00 37 A 7.42 4.31 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 0.00 0.00 0.00 0.00 0.00 0.00 38 R 7.68 4.05 0.00 1.96 1.85 0.00 3.41 0.00 0.00 3.26 7.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 1.51 0.00 39 N 7.31 4.60 0.00 2.92 2.72 0.00 0.00 6.60 7.62 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 40 P 0.00 4.99 0.00 2.02 1.88 0.00 3.71 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 1.82 1.55 0.00 41 S 7.93 4.53 0.00 3.65 3.82 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.08 4.20 0.00 1.56 1.55 0.92 0.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 0.00 0.00 0.00 0.00 0.00 0.00 43 K 7.94 4.21 0.00 1.77 1.65 0.00 1.88 0.00 0.00 1.74 0.00 0.00 2.94 0.00 0.00 2.69 0.00 0.00 0.00 0.00 1.36 1.01 7.81 44 Q 9.16 3.78 0.00 2.24 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.85 6.04 0.00 0.00 0.00 0.00 0.00 2.16 1.91 0.00 45 Q 8.22 3.85 0.00 2.24 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 7.01 0.00 0.00 0.00 0.00 0.00 2.16 1.91 0.00 46 L 8.00 4.25 0.00 1.66 1.68 0.92 1.16 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 *47 F 7.89 4.40 0.00 2.33 2.22 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 48 S 8.04 4.51 0.00 3.62 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 *49 Y 7.58 4.36 0.00 2.34 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 50 A 8.07 4.35 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 51 I 7.83 3.87 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 1.50 0.70 0.91 0.00 0.00 52 L 7.93 4.46 0.00 1.65 1.70 0.92 1.06 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 53 G 8.06 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 0.00 0.00 0.00 0.00 *54 F 7.85 4.23 0.00 2.25 2.29 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 55 A 7.81 4.42 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 56 L 7.47 4.25 0.00 1.95 1.58 0.92 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 0.00 0.00 0.00 0.00 0.00 0.00 57 S 7.61 4.84 0.00 3.76 3.88 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 0.00 0.00 0.00 58 E 7.85 4.47 0.00 1.92 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 0.00 2.22 2.19 0.00 59 A 7.76 4.34 1.39 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 0.00 0.00 60 M 8.05 4.24 0.00 2.04 2.08 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.17 0.00 61 G 7.67 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 62 L 8.39 4.11 0.00 1.64 1.69 0.92 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 0.00 0.00 0.00 0.00 0.00 0.00 *63 F 7.99 4.53 0.00 2.23 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 64 C 8.07 4.81 0.00 2.87 2.95 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 65 L 8.38 4.52 0.00 1.63 1.69 0.92 1.20 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 66 M 7.60 4.63 0.00 2.21 2.00 0.00 0.00 0.00 0.00 0.00 1.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.53 2.42 0.00 67 V 7.32 4.01 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 0.73 0.00 0.00 0.93 0.00 0.00 68 A 7.99 4.34 1.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.70 4.10 0.00 2.43 2.29 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 70 L 7.63 4.48 0.00 1.69 1.61 0.92 1.04 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 71 I 7.78 4.53 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 1.50 1.16 0.91 0.00 0.00 72 L 7.25 4.88 0.00 1.70 1.58 0.92 0.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 0.00 0.00 0.00 0.00 0.00 0.00 *73 F 7.69 4.51 0.00 2.27 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 0.00 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.