NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 K 4.4566 8.3101 120.0803 55.8465 33.8618 175.1879 4 A 4.0928 8.7652 125.8726 51.9025 19.8520 175.0825 5 Q 4.1540 10.0008 121.9843 54.0314 32.0135 173.0186 6 I 5.0020 8.0817 125.4812 59.4024 40.1947 174.6647 7 E 5.1806 9.3835 126.1722 54.5866 32.9053 175.0088 8 I 4.8765 9.0532 125.0556 59.9092 40.2738 173.9551 9 Y 5.1951 9.3976 126.5374 56.5255 39.8019 174.7365 10 Y 5.8106 8.5512 121.9289 55.0146 42.2383 173.8620 11 C 4.8162 10.1321 122.7010 56.5486 44.0312 174.0013 12 R 3.8371 9.3299 129.3738 59.1371 29.6555 176.9789 13 Q 4.4303 7.8431 111.7442 56.2504 29.1188 176.2156 14 C 4.0956 7.6461 115.1626 56.2854 40.5101 172.8752 15 N 4.0921 7.8437 116.6475 55.1290 37.0976 175.5402 16 W 4.8758 7.6259 118.3185 55.3321 29.5565 176.5104 *18 L 4.2634 7.6522 122.4756 54.6443 43.7275 180.0819 19 R 4.2152 7.7408 114.8056 59.2277 29.2675 178.9331 20 S 4.2423 8.0547 115.7572 61.5273 62.8757 176.3493 21 A 3.9913 7.9018 123.0186 54.6718 18.0807 179.2962 22 W 4.1349 8.2924 126.9504 60.8357 30.9579 178.1249 23 L 3.0421 7.8158 118.8075 57.4933 40.9240 179.5816 24 S 4.0203 8.1376 113.0314 61.6742 62.3290 176.4215 25 Q 4.0231 8.0905 120.5678 58.7340 28.3691 178.4819 26 E 3.8619 7.9984 119.9664 59.3128 29.3439 179.4360 27 L 4.1113 7.7619 118.8232 57.8832 41.2463 179.5533 28 L 4.0449 8.1283 118.9842 57.8618 41.2403 179.1632 29 H 4.1926 8.2035 117.7932 59.5126 29.9469 177.1763 30 T 3.8285 7.6183 116.4082 65.0680 68.9368 175.3909 31 F 5.6976 8.4773 119.7367 55.5912 39.6992 177.4058 32 S 4.3414 8.1833 115.8927 60.0122 62.8355 174.7089 33 E 4.5220 8.1600 117.7714 56.3163 30.8209 176.0081 34 E 4.5412 8.1760 117.3434 55.8918 30.4204 175.0768 35 I 4.7184 7.4219 120.2162 59.5476 39.1867 175.0856 36 E 4.3016 9.1853 127.5198 58.8007 30.1108 176.0328 37 Y 4.7523 6.8806 114.1113 56.3646 40.9096 172.7593 38 V 4.9609 8.8309 120.0784 61.1997 34.1064 174.2674 39 A 4.8721 9.6772 129.9930 50.1339 21.8215 174.7030 40 L 5.0416 8.5249 121.8166 53.5499 43.7532 175.7916 41 H 4.7596 9.4814 122.6293 52.9536 30.5159 172.0840 42 P 3.3312 0.0000 0.0000 62.8128 31.8126 175.1614 43 D 5.2201 8.9818 125.4171 52.8829 45.2981 174.6394 44 T 4.5987 9.4241 109.4149 60.3523 70.9157 173.5576 45 G 3.6290 8.0900 108.6368 45.5123 0.0000 174.7247 46 G 4.1514 8.6337 110.9998 46.1210 0.0000 173.0468 47 R 4.4881 7.8976 120.7627 56.0091 31.8151 175.5406 48 F 5.4729 8.8387 128.4586 57.8427 41.7111 171.8815 49 E 5.1279 9.4510 127.3652 54.3826 33.5001 173.8631 50 I 5.0588 8.4831 126.3053 59.5152 40.7169 174.5210 51 F 5.3444 9.4939 124.4015 55.8369 43.1435 173.8066 52 C 4.9241 9.0798 122.0384 57.9108 34.4639 173.7591 53 N 4.2440 10.2560 126.0309 54.3525 36.3468 175.7824 54 G 3.9315 8.5085 105.6107 45.2891 0.0000 174.0108 55 V 4.1522 7.8410 121.0496 61.0736 32.4080 174.6649 56 Q 4.1922 8.9498 129.1821 56.3224 29.0113 175.1395 57 I 4.4494 7.8662 118.3648 60.0801 38.7380 175.2917 58 W 4.2265 7.3178 129.5016 56.8558 34.2326 172.6741 59 E 4.5235 7.3445 127.2906 54.8994 32.0149 174.9021 60 R 4.0815 9.0475 127.8347 59.0972 30.4192 178.4668 61 K 3.8503 9.0258 116.1238 59.4506 32.1149 178.5896 62 Q 3.9891 8.0046 117.7039 59.5124 28.9859 178.1292 63 E 3.8518 8.0671 117.2465 56.1741 29.7490 176.7439 64 G 3.7830 8.0663 107.1843 44.3373 0.0000 174.4786 65 G 3.7556 6.7320 107.0498 45.2914 0.0000 171.6987 66 F 4.8061 8.2301 119.1316 54.6167 41.6211 173.6452 67 P 3.7165 0.0000 0.0000 62.2385 31.8842 176.5740 68 E 4.3874 8.2648 119.3453 55.4968 31.9060 177.6936 69 A 3.7032 8.6337 123.5501 55.2537 18.4657 180.1232 70 K 3.8389 8.0000 117.4101 59.6671 32.3189 178.9070 71 V 3.6151 7.7226 117.8905 65.9987 31.5244 177.5057 72 L 3.9177 7.7796 120.0097 58.0570 41.7976 179.0154 73 K 4.1752 8.1276 118.4363 59.5757 32.0320 179.1109 74 Q 4.0162 8.2164 119.7300 59.4095 28.8243 178.5394 75 R 3.9946 8.0057 117.8684 59.0242 30.2949 179.0012 76 V 3.6109 7.7906 118.3748 65.7560 31.4823 177.9807 77 R 3.6907 8.1948 118.8249 59.5800 29.7339 178.1103 78 D 4.4898 8.1029 116.9193 56.1832 40.8834 177.5137 79 L 4.4909 7.5274 117.9484 54.3558 42.3758 176.3879 80 I 4.0105 7.3269 117.4567 60.7836 37.5718 175.2724 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 3 K 8.31 4.46 0.00 1.64 1.77 0.00 1.73 0.00 0.00 1.87 0.00 0.00 3.14 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.46 7.81 4 A 8.77 4.09 1.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 10.00 4.15 0.00 1.78 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.71 0.00 0.00 0.00 0.00 0.00 1.99 2.13 0.00 6 I 8.08 5.00 1.83 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 1.16 0.76 0.95 0.00 0.00 7 E 9.38 5.18 0.00 2.22 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 0.00 2.37 2.55 0.00 8 I 9.05 4.88 1.93 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 1.18 0.98 0.91 0.00 0.00 9 Y 9.40 5.20 0.00 2.98 3.10 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 10 Y 8.55 5.81 0.00 3.66 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 11 C 10.13 4.82 0.00 3.29 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 12 R 9.33 3.84 0.00 1.71 2.01 0.00 3.28 0.00 0.00 3.28 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.61 0.00 13 Q 7.84 4.43 0.00 2.13 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.93 0.00 0.00 0.00 0.00 0.00 2.17 2.26 0.00 14 C 7.65 4.10 0.00 1.28 1.54 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 15 N 7.84 4.09 0.00 2.83 2.85 0.00 0.00 6.93 7.95 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 16 W 7.63 4.88 0.00 3.75 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 *18 L 7.65 4.26 0.00 1.78 1.72 0.92 0.82 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 19 R 7.74 4.22 0.00 2.07 2.06 0.00 2.21 0.00 0.00 2.26 7.62 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.60 0.00 20 S 8.05 4.24 0.00 3.58 3.89 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 21 A 7.90 3.99 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 22 W 8.29 4.13 0.00 3.36 3.42 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 23 L 7.82 3.04 0.00 1.74 1.42 1.00 -0.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 24 S 8.14 4.02 0.00 3.88 4.01 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 25 Q 8.09 4.02 0.00 2.31 2.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.40 6.58 0.00 0.00 0.00 0.00 0.00 2.40 2.63 0.00 26 E 8.00 3.86 0.00 1.79 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 1.86 1.50 0.00 27 L 7.76 4.11 0.00 1.89 1.82 0.88 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 0.00 0.00 0.00 0.00 0.00 0.00 28 L 8.13 4.04 0.00 1.71 1.75 0.95 0.88 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 0.00 0.00 0.00 0.00 0.00 0.00 29 H 8.20 4.19 0.00 3.22 3.43 0.00 5.94 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 30 T 7.62 3.83 3.58 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 31 F 8.48 5.70 0.00 3.11 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 32 S 8.18 4.34 0.00 3.97 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 33 E 8.16 4.52 0.00 1.98 2.03 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 2.23 2.30 0.00 34 E 8.18 4.54 0.00 2.13 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 2.31 2.34 0.00 35 I 7.42 4.72 2.02 0.00 0.00 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.66 0.92 0.00 0.00 36 E 9.19 4.30 0.00 2.01 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 2.50 2.32 0.00 37 Y 6.88 4.75 0.00 3.03 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 38 V 8.83 4.96 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 0.86 0.00 0.00 0.95 0.00 0.00 39 A 9.68 4.87 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 40 L 8.52 5.04 0.00 1.62 1.87 0.95 1.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 0.00 0.00 0.00 0.00 0.00 0.00 41 H 9.48 4.76 0.00 2.48 3.07 0.00 5.82 0.00 0.00 0.00 0.00 6.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 P 0.00 3.33 0.00 1.95 1.99 0.00 3.65 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.96 0.00 43 D 8.98 5.22 0.00 2.73 2.64 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 44 T 9.42 4.60 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 1.22 0.00 0.00 45 G 8.09 3.63 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 0.00 0.00 0.00 46 G 8.63 4.15 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 R 7.90 4.49 0.00 2.09 2.08 0.00 3.17 0.00 0.00 3.39 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.69 0.00 48 F 8.84 5.47 0.00 3.34 2.88 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 49 E 9.45 5.13 0.00 2.10 1.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 2.13 0.00 50 I 8.48 5.06 1.83 0.00 0.00 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 0.19 0.90 0.00 0.00 51 F 9.49 5.34 0.00 2.99 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 52 C 9.08 4.92 0.00 2.87 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 53 N 10.26 4.24 0.00 2.79 2.82 0.00 0.00 7.18 7.67 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 54 G 8.51 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 0.00 0.00 0.00 55 V 7.84 4.15 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 0.88 0.00 0.00 0.95 0.00 0.00 56 Q 8.95 4.19 0.00 2.16 2.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.20 6.71 0.00 0.00 0.00 0.00 0.00 2.13 1.67 0.00 57 I 7.87 4.45 1.93 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 1.22 0.86 0.97 0.00 0.00 58 W 7.32 4.23 0.00 3.42 2.80 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 0.00 0.00 0.00 59 E 7.34 4.52 0.00 2.00 1.64 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 2.18 2.24 0.00 60 R 9.05 4.08 0.00 2.08 1.97 0.00 2.84 0.00 0.00 2.71 7.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.43 0.99 0.00 61 K 9.03 3.85 0.00 1.73 1.83 0.00 1.79 0.00 0.00 1.64 0.00 0.00 3.09 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.50 1.60 7.81 62 Q 8.00 3.99 0.00 1.88 2.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.35 7.10 0.00 0.00 0.00 0.00 0.00 2.12 2.33 0.00 63 E 8.07 3.85 0.00 1.17 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 1.47 1.47 0.00 64 G 8.07 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 0.00 0.00 0.00 65 G 6.73 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 66 F 8.23 4.81 0.00 2.81 2.62 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 0.00 0.00 0.00 0.00 67 P 0.00 3.72 0.00 1.34 0.49 0.00 3.51 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.50 1.04 0.00 68 E 8.26 4.39 0.00 2.05 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 0.00 2.43 2.42 0.00 69 A 8.63 3.70 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 70 K 8.00 3.84 0.00 1.85 1.84 0.00 1.75 0.00 0.00 1.76 0.00 0.00 2.94 0.00 0.00 3.02 0.00 0.00 0.00 0.00 1.53 1.52 7.81 71 V 7.72 3.62 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 1.17 0.00 0.00 1.01 0.00 0.00 72 L 7.78 3.92 0.00 1.57 1.62 0.82 0.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.00 0.00 0.00 0.00 0.00 0.00 73 K 8.13 4.18 0.00 2.08 1.97 0.00 1.68 0.00 0.00 1.46 0.00 0.00 2.78 0.00 0.00 2.85 0.00 0.00 0.00 0.00 1.47 1.67 7.81 74 Q 8.22 4.02 0.00 2.18 2.37 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.37 6.80 0.00 0.00 0.00 0.00 0.00 2.39 2.44 0.00 75 R 8.01 3.99 0.00 1.87 2.02 0.00 3.52 0.00 0.00 3.29 7.60 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.94 0.00 76 V 7.79 3.61 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 0.39 0.00 0.00 0.93 0.00 0.00 77 R 8.19 3.69 0.00 2.23 2.15 0.00 3.24 0.00 0.00 3.25 7.56 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.81 0.00 78 D 8.10 4.49 0.00 2.69 2.71 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.53 4.49 0.00 1.69 1.64 0.90 0.82 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 80 I 7.33 4.01 1.76 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.23 0.52 0.74 0.00 0.00 * Residues marked with a * may have inaccurate shift predictions.