NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 2 Y 4.9532 8.0027 118.2876 57.8295 40.4269 173.4075 3 K 4.6780 9.4184 124.8862 54.0777 34.4746 169.3637 4 V 4.8152 9.9316 130.6743 61.3278 34.0025 174.0560 5 K 4.4932 9.2012 128.5160 54.9711 33.6205 175.5493 6 V 4.9453 7.8962 125.0298 61.2315 34.4305 173.4957 7 Y 5.0572 9.4166 125.9305 56.3381 40.5577 174.6785 8 V 5.1473 8.9582 125.2210 61.1207 34.2165 174.5300 9 S 5.0178 9.1401 121.5579 56.1293 66.8878 173.1443 10 L 4.5012 8.5931 123.6123 55.0054 42.7815 177.0125 11 K 4.3484 8.9818 127.5093 56.5515 32.5506 178.7534 12 E 4.1425 8.7366 118.4990 58.3306 29.7766 177.0139 13 S 4.6012 7.9694 110.0915 58.9390 63.2843 173.8027 14 V 4.4302 7.3729 120.1333 60.7183 33.8184 175.3190 15 L 4.0985 8.5636 126.5114 55.3737 42.3781 177.0296 16 D 4.8847 8.2446 121.6070 50.9857 41.1623 173.9631 17 P 4.2847 0.0000 0.0000 65.2488 31.7008 177.7515 18 Q 4.1055 8.1411 116.4193 58.9930 28.7364 178.9851 19 G 3.6350 8.2460 106.2174 47.7937 0.0000 175.7644 20 S 4.1514 8.0893 117.1432 61.4138 62.8444 176.6553 21 A 4.0346 8.3515 123.8059 55.1774 18.1076 179.8989 22 V 3.5641 8.0340 116.8656 65.9626 31.5708 178.0518 23 Q 4.0043 8.2460 119.4184 59.5709 28.8815 177.7920 24 H 4.1848 8.4926 119.0493 59.1587 29.6395 177.0043 25 A 3.9679 8.0413 121.8372 55.1754 18.4289 179.2751 26 L 4.2424 8.1669 117.4684 58.2635 41.4700 179.4748 27 H 4.2015 8.0749 115.1240 58.7161 28.9362 179.8690 28 S 4.3228 7.9566 117.8871 58.0620 62.5818 175.2718 *30 T 4.0498 7.6961 108.8002 61.5071 70.6574 174.3580 31 Y 4.7217 7.4944 121.5166 56.7815 36.4537 176.4697 32 N 4.3006 7.6885 115.9067 54.7038 39.1645 176.8374 33 E 4.0848 8.0636 116.7192 58.2594 30.2227 177.1569 34 V 3.8674 7.2859 120.4578 63.2074 31.9266 175.2665 35 Q 4.5484 8.6498 125.1168 56.9384 30.5686 175.3026 36 D 4.8874 7.5977 114.0927 52.8468 44.2031 174.1733 37 V 4.4724 8.1819 123.2786 61.1020 34.4340 174.8415 38 R 4.6735 8.5956 124.8749 54.3671 33.2555 174.6093 39 I 4.5431 8.5075 122.8437 59.4236 39.9314 174.6946 40 G 4.3945 8.4410 110.8090 44.4263 0.0000 171.2931 41 K 4.6850 9.2023 119.2449 55.5392 33.6123 175.9973 42 Y 5.2546 8.4473 126.3377 55.1928 42.5353 175.2191 *44 E 3.9649 8.5556 117.1229 55.5975 30.8955 175.3123 45 L 4.7458 8.7536 125.3398 52.2315 44.3358 175.9238 46 T 4.8199 8.5164 121.0700 62.6267 69.4730 174.2259 47 I 4.5772 8.7864 128.0094 59.4259 39.7493 175.1428 48 E 4.4984 8.7529 127.1707 54.0799 31.1189 175.4505 49 K 4.1344 8.4340 125.1503 57.0884 32.7571 176.0188 50 S 4.6203 8.0299 117.7138 57.4637 65.5775 173.2975 51 D 4.4729 8.5971 118.8583 56.9439 40.7896 177.3199 52 R 4.3280 7.2985 117.7037 55.2781 31.2387 176.6749 53 D 4.5467 8.3262 120.7164 53.7934 42.9547 177.4893 54 L 3.8438 8.4043 124.7850 58.3714 42.1578 179.2424 55 D 4.4951 7.9337 119.8998 55.9232 39.4104 178.5805 56 V 3.5548 7.6690 119.2306 65.4331 31.4109 177.4276 57 L 3.8163 7.5709 118.8689 58.1870 42.0203 178.7681 58 V 3.4979 7.2576 116.4098 66.0207 31.6900 177.8425 59 K 4.1605 7.7146 117.6395 59.1610 31.8073 179.3290 60 E 3.9829 7.8724 116.0168 57.3836 29.1772 178.0198 *62 C 4.2047 8.0358 117.0910 59.2671 29.9990 176.1062 63 E 3.9508 8.3354 118.4712 58.5316 29.2736 178.0198 64 K 4.2988 7.7876 117.0671 57.3345 33.2257 177.0321 65 L 4.5190 7.6001 116.2329 56.4987 44.4220 177.2966 66 L 4.0696 7.8246 115.5246 56.5654 41.8353 176.1660 67 A 4.5418 7.4200 119.7355 51.0030 22.4471 175.5736 68 N 4.8169 8.6661 118.3850 51.4963 38.8375 175.1415 69 T 4.4850 8.2929 112.3164 62.2983 69.0600 175.8776 70 V 3.8376 8.2694 123.1129 64.9688 31.8772 176.4832 71 I 4.4747 7.8611 110.1226 60.3544 38.9898 174.2695 72 E 5.2267 8.3447 120.5807 54.8995 33.2869 174.5558 73 D 5.1813 9.2270 122.3348 53.2867 43.7212 175.0382 74 Y 5.7858 8.2681 117.2611 55.5850 41.3099 173.9945 75 R 4.8603 8.7146 115.7365 55.6885 33.0633 172.8248 76 Y 5.7292 8.1649 116.6467 56.0425 42.0919 173.3470 77 E 4.7901 9.5431 118.4034 54.7094 34.2833 174.7495 78 V 5.0229 8.5465 122.0216 61.3511 34.3347 174.3178 79 E 4.9057 9.1999 125.4396 54.6439 34.4809 175.5731 80 E 4.1971 8.7518 120.5659 56.4618 29.7842 175.7099 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 Y 8.00 4.95 0.00 3.06 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 3 K 9.42 4.68 0.00 1.84 1.73 0.00 1.64 0.00 0.00 1.66 0.00 0.00 2.89 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.35 1.47 7.81 4 V 9.93 4.82 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 0.86 0.00 0.00 0.92 0.00 0.00 5 K 9.20 4.49 0.00 1.84 1.54 0.00 2.03 0.00 0.00 1.83 0.00 0.00 3.11 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.31 1.43 7.81 6 V 7.90 4.95 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 1.15 0.00 0.00 0.88 0.00 0.00 7 Y 9.42 5.06 0.00 3.02 2.96 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 0.00 0.00 0.00 8 V 8.96 5.15 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 0.96 0.00 0.00 1.05 0.00 0.00 9 S 9.14 5.02 0.00 3.92 3.96 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 0.00 0.00 0.00 10 L 8.59 4.50 0.00 1.69 1.64 0.97 0.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.30 0.00 0.00 0.00 0.00 0.00 0.00 11 K 8.98 4.35 0.00 1.88 1.73 0.00 1.75 0.00 0.00 1.80 0.00 0.00 3.10 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.82 1.54 7.81 12 E 8.74 4.14 0.00 1.98 1.87 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 2.23 1.87 0.00 13 S 7.97 4.60 0.00 3.97 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 14 V 7.37 4.43 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 0.84 0.00 0.00 0.94 0.00 0.00 15 L 8.56 4.10 0.00 1.68 1.60 0.92 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 0.00 0.00 0.00 0.00 16 D 8.24 4.88 0.00 2.71 2.51 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 4.28 0.00 2.20 2.10 0.00 3.66 0.00 0.00 3.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.12 2.19 0.00 18 Q 8.14 4.11 0.00 2.11 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.91 0.00 0.00 0.00 0.00 0.00 2.46 2.44 0.00 19 G 8.25 3.64 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 S 8.09 4.15 0.00 4.11 3.93 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 21 A 8.35 4.03 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 22 V 8.03 3.56 2.23 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 1.01 0.00 0.00 1.00 0.00 0.00 23 Q 8.25 4.00 0.00 2.34 2.30 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.16 6.58 0.00 0.00 0.00 0.00 0.00 2.48 2.44 0.00 24 H 8.49 4.18 0.00 3.29 3.47 0.00 5.84 0.00 0.00 0.00 0.00 7.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 A 8.04 3.97 1.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.17 4.24 0.00 1.96 1.84 0.94 1.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.72 0.00 0.00 0.00 0.00 0.00 0.00 27 H 8.07 4.20 0.00 3.28 3.42 0.00 5.86 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 28 S 7.96 4.32 0.00 3.92 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 *30 T 7.70 4.05 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 1.06 0.00 0.00 31 Y 7.49 4.72 0.00 3.25 2.90 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 32 N 7.69 4.30 0.00 2.69 2.88 0.00 0.00 7.26 7.66 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 33 E 8.06 4.08 0.00 2.13 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 2.41 2.27 0.00 34 V 7.29 3.87 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 0.81 0.00 0.00 0.98 0.00 0.00 35 Q 8.65 4.55 0.00 2.08 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.48 0.00 0.00 0.00 0.00 0.00 2.42 2.27 0.00 36 D 7.60 4.89 0.00 2.57 2.48 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 37 V 8.18 4.47 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 0.92 0.00 0.00 0.96 0.00 0.00 38 R 8.60 4.67 0.00 1.79 1.79 0.00 3.38 0.00 0.00 3.23 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.56 0.00 39 I 8.51 4.54 1.90 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 1.36 0.63 0.94 0.00 0.00 40 G 8.44 4.39 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 0.00 41 K 9.20 4.68 0.00 1.72 1.75 0.00 1.63 0.00 0.00 1.59 0.00 0.00 2.82 0.00 0.00 2.97 0.00 0.00 0.00 0.00 1.44 1.42 7.81 42 Y 8.45 5.25 0.00 2.86 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 *44 E 8.56 3.96 0.00 2.05 1.80 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 2.13 1.91 0.00 45 L 8.75 4.75 0.00 1.45 1.53 0.82 0.50 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 46 T 8.52 4.82 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 47 I 8.79 4.58 1.97 0.00 0.00 0.79 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.78 0.94 0.00 0.00 48 E 8.75 4.50 0.00 1.93 1.84 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 2.24 2.28 0.00 49 K 8.43 4.13 0.00 1.84 1.74 0.00 1.86 0.00 0.00 1.78 0.00 0.00 3.11 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.47 1.52 7.81 50 S 8.03 4.62 0.00 3.96 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 51 D 8.60 4.47 0.00 2.69 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 52 R 7.30 4.33 0.00 1.77 1.83 0.00 3.14 0.00 0.00 3.21 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.58 0.00 53 D 8.33 4.55 0.00 2.71 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 54 L 8.40 3.84 0.00 1.50 1.50 0.72 0.44 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 55 D 7.93 4.50 0.00 3.05 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 56 V 7.67 3.55 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 1.01 0.00 0.00 0.93 0.00 0.00 57 L 7.57 3.82 0.00 1.62 1.77 0.87 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 58 V 7.26 3.50 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 0.24 0.00 0.00 0.58 0.00 0.00 59 K 7.71 4.16 0.00 1.89 1.98 0.00 1.95 0.00 0.00 1.78 0.00 0.00 2.99 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.81 1.78 7.81 60 E 7.87 3.98 0.00 2.27 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 2.27 2.33 0.00 *62 C 8.04 4.20 0.00 2.21 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 0.00 0.00 0.00 63 E 8.34 3.95 0.00 1.99 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 2.56 2.45 0.00 64 K 7.79 4.30 0.00 1.76 1.81 0.00 1.60 0.00 0.00 1.60 0.00 0.00 2.89 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.38 1.45 7.81 65 L 7.60 4.52 0.00 1.47 1.53 0.89 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 0.00 0.00 0.00 0.00 0.00 0.00 66 L 7.82 4.07 0.00 1.52 1.62 0.81 0.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.54 0.00 0.00 0.00 0.00 0.00 0.00 67 A 7.42 4.54 1.16 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 68 N 8.67 4.82 0.00 2.73 2.70 0.00 0.00 7.34 6.59 0.00 0.00 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 T 8.29 4.49 4.34 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 1.50 0.00 0.00 70 V 8.27 3.84 2.34 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 0.81 0.00 0.00 0.95 0.00 0.00 71 I 7.86 4.47 1.89 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 1.44 0.66 0.93 0.00 0.00 72 E 8.34 5.23 0.00 2.06 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 2.25 2.29 0.00 73 D 9.23 5.18 0.00 2.57 2.54 0.00 0.00 0.00 0.00 0.00 0.00 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 Y 8.27 5.79 0.00 2.99 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 75 R 8.71 4.86 0.00 1.78 1.95 0.00 2.79 0.00 0.00 3.26 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.65 1.70 0.00 76 Y 8.16 5.73 0.00 3.26 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 77 E 9.54 4.79 0.00 2.09 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 2.24 2.38 0.00 78 V 8.55 5.02 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 0.84 0.00 0.00 1.10 0.00 0.00 79 E 9.20 4.91 0.00 2.00 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 2.28 2.31 0.00 80 E 8.75 4.20 0.00 1.96 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 2.15 2.10 0.00 * Residues marked with a * may have inaccurate shift predictions.