NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 A 4.1899 8.2649 123.5832 53.0302 19.9075 177.8766 2 N 3.9475 8.7706 120.8354 53.9901 37.9583 170.7212 3 S 4.7042 8.5714 110.3024 60.5883 70.0800 174.5825 4 F 4.3655 7.8235 122.1839 59.5526 39.1950 174.5289 5 L 3.2950 7.8562 132.2018 55.9636 39.7354 177.3420 *8 V 3.8126 7.8920 117.4653 60.7661 32.7248 177.0335 9 K 3.7175 8.4687 121.9004 58.6344 31.9797 176.6226 10 Q 4.5587 6.8381 115.4761 55.5609 33.9028 176.3151 11 G 4.2459 8.0422 110.8871 44.6030 0.0000 172.3224 12 N 4.4029 8.1487 127.0085 53.3365 43.4644 174.8681 13 L 4.5147 8.5782 112.1507 56.0680 47.6828 176.4045 *15 R 4.2534 7.9179 115.7132 56.3605 31.7210 177.3007 *17 C 4.7453 7.9593 114.7836 56.4766 42.0859 174.0013 18 L 4.6928 7.8044 121.8756 54.7654 42.0677 177.0673 *21 A 4.0315 8.0545 121.4365 51.5876 20.2943 177.7864 22 C 4.9270 7.3890 111.6437 55.4720 47.0392 172.7599 23 S 4.5862 8.5960 114.6994 57.7343 63.9684 173.8764 24 L 4.1630 7.7300 115.0318 55.2741 41.0593 173.0870 *27 A 4.3607 8.7216 127.7876 52.0688 20.3134 178.2016 28 R 3.4350 7.7428 107.3366 57.2768 29.0781 177.3154 *30 V 4.0253 7.4722 115.6806 63.8315 33.1297 174.1865 31 F 4.4492 7.6305 122.3633 56.9244 40.4812 175.0606 *33 D 4.3524 8.5975 125.8422 55.3472 41.9027 175.1286 34 A 4.2770 8.3301 124.5154 52.9941 18.1261 178.9002 *36 Q 4.4258 8.0324 121.2869 57.5274 31.2497 176.7216 37 T 4.1794 8.0823 108.2970 64.7933 69.1778 176.5575 38 D 4.4400 8.1865 119.7434 55.8291 40.3068 177.1002 *40 F 5.0027 7.1896 120.3582 57.6308 42.6195 176.4457 41 W 3.5845 8.8423 119.6908 57.2060 28.3291 177.9123 42 S 3.4729 10.0912 117.4607 59.8390 61.5212 170.3867 43 K 3.4728 7.3109 118.2602 57.0163 29.3557 173.6829 44 Y 4.6458 6.3558 120.6300 57.3416 38.8952 174.4231 45 K 3.7952 8.9395 122.7370 57.3937 35.1317 176.6377 46 D 3.9956 7.4742 115.9107 54.4649 40.8315 174.6402 47 G 3.8509 8.2516 111.7539 45.1506 0.0000 172.9873 48 D 4.0240 8.2228 115.8399 55.0632 40.3042 174.9709 49 Q 2.6336 8.3101 109.6570 60.3199 25.0871 174.0319 50 C 4.1543 9.3775 126.0211 56.1506 42.3495 174.8685 51 E 3.9558 8.2201 116.0506 59.4181 29.2695 178.0287 52 G 3.7254 8.1248 106.3033 43.9545 0.0000 171.8801 53 H 3.6722 7.9400 117.5143 55.3163 26.4920 173.6590 54 P 4.0660 0.0000 0.0000 64.1693 31.5513 177.1168 55 C 4.5212 7.3047 117.4270 55.6069 42.1802 173.4205 56 L 4.3792 7.8930 123.7861 53.4184 43.6621 175.4790 57 N 4.1447 9.2684 113.6937 54.8098 35.7291 174.8262 58 Q 3.5030 8.1831 112.5610 56.7017 28.3559 175.4200 59 G 4.0772 7.3445 102.2106 46.1704 0.0000 172.8599 60 H 5.0844 8.9036 117.7012 54.6358 34.0345 170.4246 61 C 5.0132 8.5816 114.5304 55.2086 43.8587 172.0588 62 K 3.6410 9.2618 123.6793 58.1135 31.2351 177.7550 *64 G 3.6559 8.5875 110.0989 45.8037 0.0000 171.8056 65 I 4.3720 7.8623 124.9792 63.6645 36.9845 173.9209 66 G 4.1046 8.8596 117.7467 45.3062 0.0000 172.8366 67 D 4.4625 7.8773 118.1820 51.9121 42.4040 173.7012 68 Y 4.9868 8.2004 116.9695 56.2462 41.0006 172.6651 69 T 4.5674 8.0821 107.6430 61.9743 71.1697 172.8058 70 C 5.1607 8.1892 116.1050 56.7135 45.8838 173.9149 71 T 4.8060 8.7854 117.4041 62.1945 72.3277 171.3694 72 C 5.0843 8.7706 120.4220 53.5595 44.8379 172.5073 73 A 4.3797 8.0537 121.9788 51.0695 19.8353 176.8962 74 E 4.1478 9.0060 118.4341 59.6666 29.9255 178.0484 75 G 3.9956 8.0548 105.2565 46.5012 0.0000 173.0991 76 F 5.5204 8.1206 117.0444 55.8014 43.6367 173.8700 77 E 4.5943 9.4647 118.8496 55.6431 33.6657 174.1922 78 G 3.9945 9.0987 105.4437 44.3003 0.0000 173.7061 79 K 3.7108 7.9786 118.8372 59.8196 31.9304 176.8292 80 N 4.6247 7.7980 113.1776 53.0708 38.6400 176.1618 81 C 4.8761 7.9183 113.1689 56.7524 38.4991 174.2597 82 E 4.0550 7.7472 116.6479 56.9107 29.4318 175.6873 83 F 5.3737 7.6845 117.7616 56.6716 41.4962 174.4696 84 S 4.6696 8.8191 120.7714 57.3372 63.4115 174.2477 85 T 4.0172 8.3632 116.8308 64.0713 68.7590 174.7755 86 R 4.1248 7.4410 122.5760 55.2948 29.6415 175.1520 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 1 A 8.26 4.19 1.27 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 0.00 0.00 0.00 2 N 8.77 3.95 0.00 2.92 2.89 0.00 0.00 6.97 6.72 0.00 0.00 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 S 8.57 4.70 0.00 3.88 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 4 F 7.82 4.37 0.00 2.92 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 5 L 7.86 3.30 0.00 1.65 1.54 1.10 0.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 0.00 0.00 0.00 0.00 0.00 0.00 *8 V 7.89 3.81 1.86 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 0.32 0.00 0.00 0.56 0.00 0.00 9 K 8.47 3.72 0.00 1.70 1.88 0.00 1.85 0.00 0.00 1.69 0.00 0.00 2.92 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.43 1.43 7.81 10 Q 6.84 4.56 0.00 2.02 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.85 0.00 0.00 0.00 0.00 0.00 2.10 2.01 0.00 11 G 8.04 4.25 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 0.00 12 N 8.15 4.40 0.00 2.69 2.29 0.00 0.00 6.58 7.81 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 13 L 8.58 4.51 0.00 1.39 1.45 -0.07 0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 0.00 0.00 0.00 0.00 0.00 0.00 *15 R 7.92 4.25 0.00 2.01 2.04 0.00 3.28 0.00 0.00 3.40 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.72 0.00 *17 C 7.96 4.75 0.00 3.08 3.23 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 18 L 7.80 4.69 0.00 2.07 1.97 1.12 0.97 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 *21 A 8.05 4.03 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 C 7.39 4.93 0.00 2.98 2.85 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 23 S 8.60 4.59 0.00 3.88 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 24 L 7.73 4.16 0.00 1.77 1.85 1.00 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 0.00 0.00 0.00 0.00 0.00 0.00 *27 A 8.72 4.36 1.26 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 0.00 0.00 28 R 7.74 3.43 0.00 1.77 2.16 0.00 3.03 0.00 0.00 3.28 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.55 0.00 *30 V 7.47 4.03 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 0.93 0.00 0.00 0.96 0.00 0.00 31 F 7.63 4.45 0.00 2.92 2.69 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 0.00 0.00 0.00 0.00 *33 D 8.60 4.35 0.00 2.63 2.72 0.00 0.00 0.00 0.00 0.00 0.00 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 8.33 4.28 1.31 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 0.00 0.00 *36 Q 8.03 4.43 0.00 2.03 2.42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.84 6.70 0.00 0.00 0.00 0.00 0.00 1.50 2.25 0.00 37 T 8.08 4.18 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 1.29 0.00 0.00 38 D 8.19 4.44 0.00 2.77 2.85 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 *40 F 7.19 5.00 0.00 3.17 3.45 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 41 W 8.84 3.58 0.00 3.09 2.65 0.00 0.00 0.00 0.00 0.00 0.00 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 S 10.09 3.47 0.00 4.06 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 43 K 7.31 3.47 0.00 1.94 1.80 0.00 1.75 0.00 0.00 1.68 0.00 0.00 2.99 0.00 0.00 2.86 0.00 0.00 0.00 0.00 1.25 1.28 7.81 44 Y 6.36 4.65 0.00 1.43 1.86 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 45 K 8.94 3.80 0.00 1.44 1.80 0.00 1.68 0.00 0.00 1.66 0.00 0.00 3.10 0.00 0.00 2.81 0.00 0.00 0.00 0.00 1.22 1.25 7.81 46 D 7.47 4.00 0.00 2.85 2.82 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 47 G 8.25 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 48 D 8.22 4.02 0.00 2.72 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 49 Q 8.31 2.63 0.00 2.36 2.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.79 5.28 0.00 0.00 0.00 0.00 0.00 2.52 1.75 0.00 50 C 9.38 4.15 0.00 3.06 3.45 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 51 E 8.22 3.96 0.00 2.12 2.37 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 2.31 2.33 0.00 52 G 8.12 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 0.00 0.00 0.00 53 H 7.94 3.67 0.00 3.30 3.27 0.00 5.62 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 P 0.00 4.07 0.00 1.79 1.78 0.00 3.43 0.00 0.00 3.40 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.27 0.44 0.00 55 C 7.30 4.52 0.00 2.94 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 56 L 7.89 4.38 0.00 1.84 1.54 0.84 0.50 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 57 N 9.27 4.14 0.00 2.42 1.78 0.00 0.00 6.82 7.65 0.00 0.00 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 Q 8.18 3.50 0.00 1.95 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 6.83 0.00 0.00 0.00 0.00 0.00 2.14 2.29 0.00 59 G 7.34 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 0.00 0.00 0.00 0.00 60 H 8.90 5.08 0.00 3.04 3.11 0.00 5.56 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 61 C 8.58 5.01 0.00 2.82 2.92 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 62 K 9.26 3.64 0.00 1.78 1.69 0.00 1.67 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.44 1.50 7.81 *64 G 8.59 3.66 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 0.00 0.00 0.00 65 I 7.86 4.37 2.05 0.00 0.00 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.58 1.11 0.00 0.00 66 G 8.86 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 0.00 0.00 0.00 0.00 67 D 7.88 4.46 0.00 2.80 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 68 Y 8.20 4.99 0.00 2.97 2.92 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 69 T 8.08 4.57 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 1.24 0.00 0.00 70 C 8.19 5.16 0.00 2.71 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 71 T 8.79 4.81 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 72 C 8.77 5.08 0.00 3.04 3.06 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 0.00 0.00 0.00 73 A 8.05 4.38 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 74 E 9.01 4.15 0.00 1.97 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 2.32 2.39 0.00 75 G 8.05 4.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.12 5.52 0.00 3.11 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 77 E 9.46 4.59 0.00 2.08 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 0.00 2.29 2.45 0.00 78 G 9.10 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 79 K 7.98 3.71 0.00 1.67 1.72 0.00 1.64 0.00 0.00 1.68 0.00 0.00 2.98 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.48 7.81 80 N 7.80 4.62 0.00 2.62 2.68 0.00 0.00 6.99 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 81 C 7.92 4.88 0.00 3.03 3.13 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 82 E 7.75 4.06 0.00 1.68 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 2.39 2.33 0.00 83 F 7.68 5.37 0.00 3.18 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 84 S 8.82 4.67 0.00 3.66 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 85 T 8.36 4.02 4.16 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 1.16 0.00 0.00 86 R 7.44 4.12 0.00 1.84 1.82 0.00 3.02 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 1.33 1.50 0.00 * Residues marked with a * may have inaccurate shift predictions.