NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 8 S 4.4644 8.1933 116.7955 58.8099 64.0007 173.6885 9 L 3.9062 7.7923 124.6914 56.4912 42.3266 175.8540 10 P 4.2693 0.0000 0.0000 65.4514 31.8393 177.6887 11 S 4.4641 7.8910 111.8855 60.7899 63.8224 176.3927 12 I 3.8647 7.2871 123.2693 63.3168 36.8556 177.7740 13 R 4.2662 8.1146 117.9996 57.2237 29.1373 177.8596 14 Q 4.1396 7.7960 119.8410 58.3090 29.4827 177.4408 15 L 4.1644 7.7425 119.5616 57.8542 41.2686 179.3094 16 Q 3.9777 8.1656 118.0518 58.9543 28.7869 177.4824 17 N 4.8375 7.9300 112.1045 53.3979 38.4653 175.7083 18 L 4.6074 7.4300 118.1163 55.8763 43.7467 178.2260 19 I 4.0144 7.9238 112.1750 63.2889 37.7413 177.5318 20 K 4.1697 7.7258 118.8992 57.8108 32.2321 176.8744 21 Q 4.3832 7.8671 114.8339 54.9713 30.2714 175.1320 22 A 3.7834 8.2853 118.5441 52.5980 16.3654 176.8262 23 A 4.3239 7.4110 119.0114 52.9141 19.0180 176.9859 24 P 4.7949 0.0000 0.0000 62.9148 33.0730 175.8748 25 V 4.4832 8.0926 116.3932 60.9386 35.0347 171.3437 26 E 4.8618 8.8024 125.5017 54.6639 31.8996 174.2891 27 I 4.7492 7.9484 127.1179 59.4674 39.8445 174.3073 28 K 4.5732 9.0838 130.1807 55.0401 33.4857 176.3936 29 L 4.8342 8.9772 128.4042 53.9635 43.9262 177.2615 30 V 4.2176 8.0847 110.8301 62.0122 31.3516 177.6570 31 T 4.1561 7.7721 118.6984 63.7762 69.3424 175.7182 32 G 4.0894 7.5018 108.0959 44.9127 0.0000 173.1425 33 D 4.5778 8.0957 120.2981 53.8465 42.1914 174.9123 34 A 4.6366 8.5437 125.1193 50.6191 20.7665 176.9350 35 I 4.2843 8.2544 124.9608 59.9426 37.5163 173.8736 36 T 4.3862 8.2437 122.1753 62.3485 69.5209 174.3432 37 G 3.9566 7.6311 111.8652 46.7996 0.0000 170.9689 38 R 4.9020 7.5321 118.1759 54.1600 33.1113 176.0396 39 V 4.1734 8.3258 122.7603 62.9908 31.7782 174.9760 40 L 4.7542 9.1234 128.0280 55.8431 43.4963 176.1991 41 W 5.4543 7.2519 113.6556 55.2987 31.9792 173.1373 42 Q 5.2718 8.7597 117.0876 55.0256 30.6758 173.8820 43 D 4.6774 9.3881 118.8429 51.8665 42.3758 173.8225 44 P 4.3975 0.0000 0.0000 65.3656 31.2719 177.3840 45 T 4.3254 8.6216 107.2637 61.5714 70.6717 173.5287 46 C 5.5655 7.4003 115.0150 56.6329 32.1851 173.3244 47 V 4.6433 7.9335 119.5490 61.1618 34.8338 173.5756 48 C 4.6461 8.9620 126.5310 57.5006 33.6430 172.8917 49 I 4.8787 8.1541 125.8855 59.6346 40.2200 174.8896 50 A 4.8597 8.8535 125.5143 50.5451 20.9943 175.9843 51 D 4.6585 8.8208 118.9644 53.7587 41.6779 176.1557 *55 R 4.1480 7.8657 118.4344 56.3187 31.6850 174.4245 56 Q 4.9220 8.6542 122.0335 54.9150 31.4279 175.6104 57 T 4.5028 8.1861 116.9219 61.0348 70.3058 172.4609 58 T 4.5781 8.5310 120.0395 60.9794 70.3627 174.0426 59 I 4.5662 8.4168 126.9929 59.1573 39.7068 175.3067 60 W 4.2385 9.1534 127.1550 56.3498 29.3451 177.4254 61 K 4.1425 10.0400 123.8558 58.4857 31.6546 178.7930 62 Q 4.1049 8.0788 115.6933 57.8183 29.3265 176.5538 63 A 4.2235 8.1946 120.9090 52.9112 18.9394 176.9111 64 I 4.1151 7.3180 117.8240 61.0936 37.3515 175.8184 65 A 4.3234 8.7320 128.9787 53.9042 18.4738 176.7234 66 Y 4.7678 7.0534 110.5039 56.2819 41.0134 172.1256 67 L 5.3927 8.8461 122.1226 53.5302 45.1565 175.4698 68 Q 4.6557 9.1383 124.1731 53.2421 32.5052 173.0714 69 P 4.5294 0.0000 0.0000 62.8845 32.2425 176.6552 70 K 4.1613 8.5326 121.5326 56.6582 32.2237 176.5896 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 8 S 8.19 4.46 0.00 3.90 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 9 L 7.79 3.91 0.00 1.81 1.69 0.92 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.83 0.00 0.00 0.00 0.00 0.00 0.00 10 P 0.00 4.27 0.00 2.01 2.15 0.00 3.67 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.04 2.17 0.00 11 S 7.89 4.46 0.00 4.04 4.11 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.29 3.86 2.08 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 1.53 0.39 0.92 0.00 0.00 13 R 8.11 4.27 0.00 1.93 1.96 0.00 3.11 0.00 0.00 3.16 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.66 0.00 14 Q 7.80 4.14 0.00 2.14 2.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.04 6.81 0.00 0.00 0.00 0.00 0.00 2.31 2.39 0.00 15 L 7.74 4.16 0.00 1.74 1.70 0.95 1.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.05 0.00 0.00 0.00 0.00 0.00 0.00 16 Q 8.17 3.98 0.00 2.23 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8.12 6.91 0.00 0.00 0.00 0.00 0.00 2.39 2.55 0.00 17 N 7.93 4.84 0.00 2.72 2.85 0.00 0.00 6.76 8.56 0.00 0.00 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 L 7.43 4.61 0.00 1.94 1.76 0.92 0.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 0.00 0.00 0.00 0.00 0.00 0.00 19 I 7.92 4.01 1.91 0.00 0.00 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.74 0.94 0.00 0.00 20 K 7.73 4.17 0.00 1.84 2.00 0.00 1.76 0.00 0.00 1.71 0.00 0.00 3.02 0.00 0.00 3.08 0.00 0.00 0.00 0.00 1.45 1.48 7.81 21 Q 7.87 4.38 0.00 2.05 2.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.55 0.00 0.00 0.00 0.00 0.00 2.37 2.29 0.00 22 A 8.29 3.78 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 23 A 7.41 4.32 1.24 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 0.00 0.00 24 P 0.00 4.79 0.00 2.09 2.08 0.00 3.81 0.00 0.00 3.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.96 0.00 25 V 8.09 4.48 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 0.58 0.00 0.00 0.99 0.00 0.00 26 E 8.80 4.86 0.00 2.11 1.90 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 2.23 2.27 0.00 27 I 7.95 4.75 1.83 0.00 0.00 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.11 0.64 0.87 0.00 0.00 28 K 9.08 4.57 0.00 0.79 0.74 0.00 1.35 0.00 0.00 1.51 0.00 0.00 3.06 0.00 0.00 2.93 0.00 0.00 0.00 0.00 0.88 1.16 7.81 29 L 8.98 4.83 0.00 1.59 1.55 0.88 0.74 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 30 V 8.08 4.22 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 0.73 0.00 0.00 0.96 0.00 0.00 31 T 7.77 4.16 4.50 0.00 0.00 0.00 0.00 0.00 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 32 G 7.50 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 0.00 0.00 0.00 0.00 33 D 8.10 4.58 0.00 2.57 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 34 A 8.54 4.64 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 35 I 8.25 4.28 1.83 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 1.19 1.01 0.88 0.00 0.00 36 T 8.24 4.39 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 37 G 7.63 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 0.00 0.00 0.00 38 R 7.53 4.90 0.00 1.69 1.81 0.00 3.12 0.00 0.00 3.17 7.20 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.53 0.00 39 V 8.33 4.17 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 0.74 0.00 0.00 0.90 0.00 0.00 40 L 9.12 4.75 0.00 1.47 1.78 0.89 1.01 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 41 W 7.25 5.45 0.00 3.37 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 42 Q 8.76 5.27 0.00 2.00 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.72 0.00 0.00 0.00 0.00 0.00 2.24 2.45 0.00 43 D 9.39 4.68 0.00 2.85 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 44 P 0.00 4.40 0.00 2.04 2.17 0.00 3.62 0.00 0.00 3.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 2.09 0.00 45 T 8.62 4.33 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 1.16 0.00 0.00 46 C 7.40 5.57 0.00 2.51 2.45 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 47 V 7.93 4.64 1.95 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 1.02 0.00 0.00 0.85 0.00 0.00 48 C 8.96 4.65 0.00 1.38 2.02 0.00 0.00 0.00 0.00 0.00 0.00 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 I 8.15 4.88 1.80 0.00 0.00 0.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.08 1.02 0.84 0.00 0.00 50 A 8.85 4.86 1.23 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 0.00 0.00 51 D 8.82 4.66 0.00 2.64 2.79 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 *55 R 7.87 4.15 0.00 1.82 1.94 0.00 3.11 0.00 0.00 3.34 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.68 0.00 56 Q 8.65 4.92 0.00 1.93 1.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 6.84 0.00 0.00 0.00 0.00 0.00 2.27 2.34 0.00 57 T 8.19 4.50 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 1.18 0.00 0.00 58 T 8.53 4.58 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 1.15 0.00 0.00 59 I 8.42 4.57 1.83 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.21 0.53 0.94 0.00 0.00 60 W 9.15 4.24 0.00 3.42 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 61 K 10.04 4.14 0.00 1.84 1.84 0.00 1.68 0.00 0.00 1.75 0.00 0.00 3.12 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.26 7.81 62 Q 8.08 4.10 0.00 2.25 2.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.03 0.00 0.00 0.00 0.00 0.00 2.50 2.59 0.00 63 A 8.19 4.22 1.36 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 0.00 0.00 0.00 0.00 0.00 0.00 64 I 7.32 4.12 1.97 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 1.21 0.58 0.93 0.00 0.00 65 A 8.73 4.32 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 66 Y 7.05 4.77 0.00 2.93 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 67 L 8.85 5.39 0.00 1.68 1.60 0.93 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.96 0.00 0.00 0.00 0.00 0.00 0.00 68 Q 9.14 4.66 0.00 2.03 1.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.72 0.00 0.00 0.00 0.00 0.00 2.21 2.53 0.00 69 P 0.00 4.53 0.00 1.93 2.00 0.00 3.67 0.00 0.00 3.67 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 2.14 0.00 70 K 8.53 4.16 0.00 1.74 1.72 0.00 1.79 0.00 0.00 1.75 0.00 0.00 3.12 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.43 7.81 * Residues marked with a * may have inaccurate shift predictions.