NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 3 N 4.7139 8.2833 119.4704 53.7845 39.6290 171.0333 4 I 4.3111 7.7616 121.7947 59.8202 38.1590 173.6524 5 K 4.7029 9.5141 126.6530 55.0725 37.9507 174.9123 6 I 5.4238 8.6602 122.7597 58.7131 41.1170 174.3722 *8 R 4.2736 8.2625 121.6553 56.6434 31.1518 175.4777 9 L 4.8186 8.6280 127.1705 53.9490 42.8880 178.7589 10 V 3.7179 8.3805 120.2940 64.5679 31.5139 177.4658 11 T 4.1087 7.8288 108.6972 62.1216 68.9459 174.6821 12 G 4.0525 8.0298 111.0726 45.6041 0.0000 174.2484 13 E 4.2668 7.9839 118.3419 56.3484 31.2856 175.4298 14 D 5.0533 8.5174 121.0325 52.7366 43.5720 175.3063 15 I 4.7389 8.0692 123.7768 59.3023 40.6144 174.3380 16 I 4.7604 8.6040 125.5430 59.2535 41.4139 174.5746 17 G 4.1935 7.7127 114.3351 45.6646 0.0000 171.3478 18 N 4.9662 8.5871 119.2784 53.2449 39.6057 173.7915 19 I 5.0725 8.4843 128.0200 59.5515 39.6160 175.5993 20 S 4.6084 8.8993 120.2063 56.7733 66.4134 172.9406 21 E 4.9794 9.0655 125.5771 54.6715 29.7851 175.5926 22 S 4.7762 8.4558 122.7682 57.5015 66.0979 174.0700 23 Q 3.3984 8.4497 120.4808 56.4687 26.0946 174.5677 24 G 4.3389 8.4285 99.0453 48.1935 0.0000 172.8313 25 L 5.1797 8.0727 119.1913 52.5332 46.0879 175.7093 26 I 4.6783 8.7523 122.8738 60.0197 39.8416 174.6185 27 T 5.0398 8.9613 124.1975 62.0050 70.8309 173.5535 28 I 5.0462 9.1536 127.4039 59.4937 40.2149 174.6615 29 K 5.1873 9.1697 128.9015 54.8519 34.6255 176.8424 30 K 4.2390 8.4665 123.2901 55.6048 28.8775 173.4941 31 A 5.0259 7.5595 123.1941 51.3158 21.1145 177.8100 32 F 5.2926 9.5737 121.0808 55.5512 43.3779 174.5419 33 V 4.2787 9.2162 122.9502 62.5378 32.9894 175.1718 34 I 4.6496 8.5446 129.4549 60.4455 37.5700 175.1403 35 I 4.4129 8.8556 130.2189 59.1084 38.6035 174.8164 36 P 4.7943 0.0000 0.0000 61.4929 33.0149 175.3751 *45 V 3.8032 8.0080 113.0375 61.8828 32.4457 176.0212 46 Q 4.3963 8.4909 122.2116 53.9142 29.0294 173.7838 47 L 4.5940 8.3307 123.3172 52.9666 43.0954 176.1302 48 V 4.4479 8.8870 122.8143 61.0601 34.3610 174.0267 49 L 5.1379 8.5389 127.7776 53.7763 42.8406 175.9116 50 S 5.0270 9.0640 118.1144 55.4936 66.1996 171.2917 51 P 3.7307 0.0000 0.0000 63.0448 31.0430 176.1087 52 W 4.3522 8.7822 135.0000 60.2855 31.1683 176.6004 53 Q 4.0752 7.7686 120.8449 53.0863 28.0421 173.3849 54 P 4.2650 0.0000 0.0000 64.6205 31.9605 177.3814 55 Y 4.7408 7.3308 115.4745 58.4009 37.9413 174.6823 56 T 4.6234 7.4664 115.6449 61.4294 70.4440 173.6814 *57 D 4.7698 8.4684 123.5549 52.8680 40.6294 177.3722 58 D 4.4789 7.5463 120.5572 56.3881 41.4225 177.5986 59 K 4.1842 8.9251 127.1530 56.9639 32.4097 174.8510 60 E 5.2384 7.9680 115.6473 54.7108 32.4615 178.1243 61 I 4.6591 8.6995 123.6307 58.8625 41.1956 174.4193 62 V 5.0236 8.5650 126.3657 61.1059 33.3239 174.6758 63 I 4.7844 8.5882 120.7239 58.8160 41.1063 174.6017 64 D 4.7500 8.6858 124.1274 54.0272 42.0027 176.8760 65 D 4.5227 8.4907 125.4482 55.6809 39.6645 178.5900 66 S 4.1960 8.6133 114.7379 60.6220 63.2302 175.0293 67 K 4.3775 8.2184 119.9769 56.0000 32.0240 175.6658 68 V 4.7774 7.3902 119.5055 61.1516 33.5237 175.4817 69 I 4.0375 8.8656 129.2672 63.8090 37.4419 176.3553 70 T 4.7637 7.4675 107.3887 59.9446 71.8187 172.9793 71 I 4.6999 8.3054 123.9643 59.8886 39.7289 174.7983 72 T 4.7560 8.5302 120.6046 60.4953 71.3242 172.6186 73 S 4.7246 8.5327 122.4634 56.4238 64.3128 172.4485 74 P 4.4232 0.0000 0.0000 61.9169 32.2957 176.3254 75 K 4.1162 8.3018 118.9506 56.3515 32.9918 177.6040 76 D 4.3583 8.8581 120.9506 57.7835 41.0800 178.6339 77 D 4.3959 8.0722 118.8569 56.3883 39.2715 178.5154 78 I 3.7806 7.7058 121.1925 64.1246 37.0635 178.3199 79 I 3.7936 7.8182 122.6980 64.8476 36.9442 178.9501 80 K 3.9463 8.1382 124.5054 59.9735 31.5543 180.7728 81 S 4.2575 7.8867 114.2762 61.2276 62.1582 175.5637 82 Y 3.7577 8.2121 122.3494 60.5951 38.2997 177.8195 83 E 3.9437 8.7985 121.0014 60.3378 29.7702 180.1925 *84 S 4.2937 8.0483 116.6608 62.8119 62.3399 176.2138 85 H 4.5362 7.6733 121.3361 56.5142 28.6509 174.9172 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 N 8.28 4.71 0.00 2.87 2.94 0.00 0.00 7.09 6.93 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 4 I 7.76 4.31 1.77 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.35 0.31 0.49 0.00 0.00 5 K 9.51 4.70 0.00 1.56 1.66 0.00 1.59 0.00 0.00 1.59 0.00 0.00 2.80 0.00 0.00 3.05 0.00 0.00 0.00 0.00 1.38 1.50 7.81 6 I 8.66 5.42 1.88 0.00 0.00 0.80 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.98 1.21 0.83 0.00 0.00 *8 R 8.26 4.27 0.00 1.91 1.82 0.00 3.22 0.00 0.00 3.34 7.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.70 0.00 9 L 8.63 4.82 0.00 1.60 1.58 0.87 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.22 0.00 0.00 0.00 0.00 0.00 0.00 10 V 8.38 3.72 2.18 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 0.73 0.00 0.00 0.94 0.00 0.00 11 T 7.83 4.11 4.37 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 0.00 0.00 1.27 0.00 0.00 12 G 8.03 4.05 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 0.00 0.00 0.00 0.00 0.00 0.00 13 E 7.98 4.27 0.00 1.87 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 2.45 2.38 0.00 14 D 8.52 5.05 0.00 2.51 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 15 I 8.07 4.74 1.37 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.65 -0.28 0.36 0.00 0.00 16 I 8.60 4.76 1.75 0.00 0.00 0.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.40 1.44 0.99 0.00 0.00 17 G 7.71 4.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 N 8.59 4.97 0.00 2.92 2.79 0.00 0.00 7.51 7.03 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 19 I 8.48 5.07 1.84 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.39 0.97 0.89 0.00 0.00 20 S 8.90 4.61 0.00 3.86 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 21 E 9.07 4.98 0.00 1.85 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.21 2.11 0.00 22 S 8.46 4.78 0.00 3.62 3.69 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 23 Q 8.45 3.40 0.00 2.20 1.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 7.53 0.00 0.00 0.00 0.00 0.00 2.18 1.90 0.00 24 G 8.43 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 0.00 0.00 0.00 0.00 25 L 8.07 5.18 0.00 1.73 1.54 0.94 0.83 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 26 I 8.75 4.68 1.89 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 1.23 0.79 0.91 0.00 0.00 27 T 8.96 5.04 4.27 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 1.25 0.00 0.00 28 I 9.15 5.05 2.04 0.00 0.00 0.95 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 1.24 0.94 0.00 0.00 29 K 9.17 5.19 0.00 1.76 1.77 0.00 1.82 0.00 0.00 1.78 0.00 0.00 2.88 0.00 0.00 2.87 0.00 0.00 0.00 0.00 1.41 1.25 7.81 30 K 8.47 4.24 0.00 1.89 1.68 0.00 1.80 0.00 0.00 1.71 0.00 0.00 2.96 0.00 0.00 2.73 0.00 0.00 0.00 0.00 1.27 0.98 7.81 31 A 7.56 5.03 1.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.57 5.29 0.00 3.09 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 33 V 9.22 4.28 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 1.15 0.00 0.00 34 I 8.54 4.65 1.85 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 1.23 0.69 0.90 0.00 0.00 35 I 8.86 4.41 1.90 0.00 0.00 0.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.31 0.84 0.93 0.00 0.00 36 P 0.00 4.79 0.00 2.17 2.07 0.00 3.80 0.00 0.00 3.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 1.97 0.00 *45 V 8.01 3.80 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 0.68 0.00 0.00 0.93 0.00 0.00 46 Q 8.49 4.40 0.00 2.07 1.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.52 6.86 0.00 0.00 0.00 0.00 0.00 2.24 1.94 0.00 47 L 8.33 4.59 0.00 1.62 1.61 0.91 0.86 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 48 V 8.89 4.45 2.18 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 1.01 0.00 0.00 0.95 0.00 0.00 49 L 8.54 5.14 0.00 1.26 1.49 0.71 0.84 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 50 S 9.06 5.03 0.00 3.96 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 51 P 0.00 3.73 0.00 1.81 1.67 0.00 3.77 0.00 0.00 3.80 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 52 W 8.78 4.35 0.00 3.17 3.15 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 53 Q 7.77 4.08 0.00 1.75 1.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.39 6.86 0.00 0.00 0.00 0.00 0.00 1.16 1.45 0.00 54 P 0.00 4.26 0.00 2.01 2.00 0.00 3.18 0.00 0.00 3.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.95 1.57 0.00 55 Y 7.33 4.74 0.00 2.91 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 56 T 7.47 4.62 4.20 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 1.12 0.00 0.00 *57 D 8.47 4.77 0.00 2.73 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 58 D 7.55 4.48 0.00 2.65 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 K 8.93 4.18 0.00 1.68 1.80 0.00 1.75 0.00 0.00 1.85 0.00 0.00 2.87 0.00 0.00 2.67 0.00 0.00 0.00 0.00 1.43 1.00 7.81 60 E 7.97 5.24 0.00 1.72 1.72 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 2.13 1.87 0.00 61 I 8.70 4.66 2.06 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 1.06 0.58 0.91 0.00 0.00 62 V 8.57 5.02 2.11 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 0.85 0.00 0.00 0.96 0.00 0.00 63 I 8.59 4.78 1.96 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 1.24 1.23 1.18 0.00 0.00 64 D 8.69 4.75 0.00 2.72 2.59 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 0.00 0.00 0.00 0.00 65 D 8.49 4.52 0.00 2.90 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 66 S 8.61 4.20 0.00 3.99 4.05 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 0.00 0.00 0.00 67 K 8.22 4.38 0.00 1.86 1.90 0.00 1.66 0.00 0.00 1.60 0.00 0.00 2.86 0.00 0.00 3.00 0.00 0.00 0.00 0.00 1.44 1.55 7.81 68 V 7.39 4.78 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 0.78 0.00 0.00 0.91 0.00 0.00 69 I 8.87 4.04 1.94 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 1.34 0.65 0.90 0.00 0.00 70 T 7.47 4.76 4.21 0.00 0.00 0.00 0.00 0.00 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 71 I 8.31 4.70 1.84 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.18 0.64 0.86 0.00 0.00 72 T 8.53 4.76 4.20 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 1.22 0.00 0.00 73 S 8.53 4.72 0.00 3.98 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 74 P 0.00 4.42 0.00 2.15 2.01 0.00 3.71 0.00 0.00 3.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.87 0.00 75 K 8.30 4.12 0.00 1.92 1.83 0.00 1.80 0.00 0.00 1.74 0.00 0.00 2.77 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.53 1.00 7.81 76 D 8.86 4.36 0.00 2.77 2.67 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 0.00 0.00 0.00 0.00 77 D 8.07 4.40 0.00 2.90 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 78 I 7.71 3.78 1.99 0.00 0.00 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.57 0.88 0.00 0.00 79 I 7.82 3.79 2.02 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 1.47 0.95 0.95 0.00 0.00 80 K 8.14 3.95 0.00 1.77 1.82 0.00 1.81 0.00 0.00 1.57 0.00 0.00 2.83 0.00 0.00 2.82 0.00 0.00 0.00 0.00 1.38 1.33 7.81 81 S 7.89 4.26 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 82 Y 8.21 3.76 0.00 3.08 3.07 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 0.00 0.00 0.00 0.00 83 E 8.80 3.94 0.00 2.20 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 2.41 2.55 0.00 *84 S 8.05 4.29 0.00 3.70 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 85 H 7.67 4.54 0.00 2.63 2.64 0.00 5.85 0.00 0.00 0.00 0.00 6.98 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.