NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 9 K 4.4424 8.5398 119.5315 56.9072 33.6370 174.2773 10 S 4.3783 7.8030 113.7027 55.7200 66.2350 173.9600 11 P 4.2331 0.0000 0.0000 65.6562 31.5297 179.4998 12 E 3.9271 8.2366 117.5039 59.6990 29.2671 178.7473 13 E 4.0323 8.0072 118.3945 59.5204 29.4696 179.2722 14 M 4.0773 8.2988 118.9680 58.4091 31.9450 177.9313 15 Y 4.0109 8.2269 119.7113 60.8363 38.8879 178.2975 16 I 3.7851 7.7457 120.1128 64.7342 37.2313 178.4596 17 Q 3.9674 8.1112 118.6467 59.0644 28.3962 179.1222 18 Q 3.9160 8.1350 119.1070 58.7123 28.6748 178.5578 19 K 3.6794 8.0046 120.9248 59.2586 32.1395 179.0374 20 V 3.7237 8.0947 118.7529 65.9931 31.4963 177.9647 21 R 4.0199 7.8775 119.7464 58.8687 29.9197 178.6136 22 V 3.5495 7.9281 118.1352 66.0077 31.5579 177.9258 23 L 3.9885 8.1151 118.8797 57.8516 41.4620 179.5468 24 L 4.0208 8.0884 118.9106 58.0266 41.5534 179.3211 25 M 4.0367 8.1488 118.1921 58.3974 32.2693 177.9834 26 L 3.9352 8.3487 121.0625 58.1924 42.2850 179.0120 27 R 4.3000 8.0801 120.0040 58.8064 29.8008 178.4216 28 K 4.0310 7.8270 118.6529 59.4038 32.2768 177.8777 29 M 4.3671 7.8532 116.5228 55.6054 32.1072 177.0491 30 G 3.9684 8.0774 108.0846 45.1883 0.0000 173.7623 31 S 4.6578 7.8123 115.8277 57.0222 64.2855 173.7043 32 N 4.6446 8.4444 120.6840 53.0549 39.2361 174.7582 33 L 4.7375 8.0517 120.5930 53.4379 43.9892 177.1784 34 T 4.3016 9.0946 112.4865 60.9083 71.1889 175.8334 35 A 4.0267 8.3976 122.5222 55.3476 18.2987 179.9669 36 S 4.1987 8.0545 112.2899 61.5061 63.0371 176.4962 37 E 4.0446 8.1635 121.9244 59.2595 29.1043 178.9189 38 E 4.0100 8.2845 118.7184 59.3752 29.4427 179.0629 39 E 3.9563 8.2837 119.2736 59.2166 29.7713 178.4197 40 F 4.2046 8.5359 120.9852 61.6519 39.5908 177.1912 41 L 4.1214 8.5476 118.4169 57.4320 41.4118 179.9018 42 R 4.0089 7.6335 118.5209 59.5078 29.9794 178.7092 43 T 3.6369 7.7514 114.3727 65.7575 69.0390 174.8175 44 Y 4.5950 7.5747 118.0043 57.0155 38.7258 177.7683 45 A 4.2691 7.3573 125.2114 54.4394 18.4676 179.7849 46 G 3.5619 8.0277 103.9165 48.1914 0.0000 175.9310 47 V 3.6020 7.8162 120.8843 65.2953 31.5557 177.9734 48 V 3.5873 7.8817 118.0416 66.3102 31.6178 177.8498 49 N 4.4466 8.8063 116.4162 56.2733 38.0990 177.3588 50 S 4.1807 8.0781 114.1738 61.4591 62.2623 175.8309 51 Q 4.2715 8.3655 122.9141 58.8373 28.4813 178.6463 52 L 4.2041 8.3642 122.6864 58.1143 41.2840 180.9331 53 S 5.0007 7.6589 114.8863 59.8157 63.3776 174.9254 54 Q 4.2127 7.6897 118.2488 56.3561 31.2588 181.6395 *60 I 4.1614 7.6594 119.0491 59.8447 37.9130 176.8485 61 D 4.6397 8.5279 117.8647 57.8836 40.6680 177.6518 62 Q 3.8293 9.1320 114.4237 56.6474 27.0227 170.8594 63 G 4.1573 7.7709 112.8109 45.8350 0.0000 177.7437 64 A 4.3181 8.7729 126.0135 50.7652 16.8455 178.9337 65 E 3.9950 8.0275 120.5564 57.5158 30.3524 177.5295 66 D 4.6114 8.5271 123.4116 53.6695 41.9245 175.8100 67 V 4.3486 7.9990 121.9805 60.8187 33.5802 175.9504 68 V 3.8502 8.2995 120.2973 61.5394 32.1770 175.1936 69 M 4.1841 8.2638 121.6215 53.3417 33.3083 176.1443 70 A 4.1982 8.1793 127.4501 51.5761 17.6049 176.7258 71 F 4.4718 8.5103 120.3641 59.7395 39.7456 177.3173 72 S 4.2164 8.0227 116.9679 58.9161 62.9768 174.4898 73 R 4.4013 8.2004 123.0798 54.6136 31.7636 175.1115 74 S 4.4442 8.3490 118.8712 58.1136 64.1407 175.2151 75 E 4.4588 8.2930 123.4878 56.3741 30.3536 176.1120 76 T 4.5276 8.1335 113.6568 62.3906 71.8376 176.1198 77 E 3.8284 9.0403 118.9666 55.7795 28.1320 173.1921 78 D 4.3127 8.3907 114.2113 56.5712 41.4115 175.9944 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 9 K 8.54 4.44 0.00 1.77 1.84 0.00 1.81 0.00 0.00 0.61 0.00 0.00 3.00 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.35 1.41 7.81 10 S 7.80 4.38 0.00 4.07 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 11 P 0.00 4.23 0.00 2.18 2.16 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 2.12 2.16 0.00 12 E 8.24 3.93 0.00 2.03 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 0.00 2.42 2.45 0.00 13 E 8.01 4.03 0.00 2.14 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 2.35 2.37 0.00 14 M 8.30 4.08 0.00 2.05 2.31 0.00 0.00 0.00 0.00 0.00 2.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.64 2.93 0.00 15 Y 8.23 4.01 0.00 3.15 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 16 I 7.75 3.79 1.89 0.00 0.00 0.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.34 0.63 0.17 0.00 0.00 17 Q 8.11 3.97 0.00 2.22 2.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.42 6.82 0.00 0.00 0.00 0.00 0.00 2.36 2.54 0.00 18 Q 8.13 3.92 0.00 2.14 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.15 6.81 0.00 0.00 0.00 0.00 0.00 2.33 2.38 0.00 19 K 8.00 3.68 0.00 1.27 1.71 0.00 1.09 0.00 0.00 0.61 0.00 0.00 2.13 0.00 0.00 2.53 0.00 0.00 0.00 0.00 0.88 1.04 7.81 20 V 8.09 3.72 2.26 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 1.03 0.00 0.00 1.09 0.00 0.00 21 R 7.88 4.02 0.00 2.14 2.04 0.00 3.18 0.00 0.00 3.18 7.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.61 1.49 0.00 22 V 7.93 3.55 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 0.95 0.00 0.00 0.90 0.00 0.00 23 L 8.12 3.99 0.00 1.90 1.74 0.96 0.91 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 0.00 0.00 0.00 0.00 0.00 0.00 24 L 8.09 4.02 0.00 1.85 1.73 0.94 0.72 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 0.00 0.00 0.00 0.00 0.00 0.00 25 M 8.15 4.04 0.00 2.24 2.05 0.00 0.00 0.00 0.00 0.00 2.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.59 2.58 0.00 26 L 8.35 3.94 0.00 1.87 1.82 0.91 0.74 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.46 0.00 0.00 0.00 0.00 0.00 0.00 27 R 8.08 4.30 0.00 2.03 2.04 0.00 3.20 0.00 0.00 3.20 7.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 1.50 0.00 28 K 7.83 4.03 0.00 1.93 2.01 0.00 1.85 0.00 0.00 1.70 0.00 0.00 3.02 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.48 7.81 29 M 7.85 4.37 0.00 2.03 2.20 0.00 0.00 0.00 0.00 0.00 2.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.90 2.54 0.00 30 G 8.08 3.97 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 S 7.81 4.66 0.00 4.07 3.77 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 32 N 8.44 4.64 0.00 2.71 2.75 0.00 0.00 6.90 7.85 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 33 L 8.05 4.74 0.00 1.64 1.69 0.95 0.98 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.63 0.00 0.00 0.00 0.00 0.00 0.00 34 T 9.09 4.30 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 1.25 0.00 0.00 35 A 8.40 4.03 1.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 S 8.05 4.20 0.00 4.11 4.17 0.00 0.00 0.00 0.00 0.00 0.00 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 E 8.16 4.04 0.00 2.24 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 0.00 2.28 2.34 0.00 38 E 8.28 4.01 0.00 2.19 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 0.00 2.55 2.49 0.00 39 E 8.28 3.96 0.00 2.14 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 0.00 2.36 2.42 0.00 40 F 8.54 4.20 0.00 3.36 3.37 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 0.00 41 L 8.55 4.12 0.00 1.97 1.76 0.99 1.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.95 0.00 0.00 0.00 0.00 0.00 0.00 42 R 7.63 4.01 0.00 1.95 1.92 0.00 3.14 0.00 0.00 3.16 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.93 0.00 43 T 7.75 3.64 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 0.34 0.00 0.00 44 Y 7.57 4.59 0.00 2.71 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 45 A 7.36 4.27 1.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 8.03 3.56 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 V 7.82 3.60 2.24 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 1.02 0.00 0.00 0.96 0.00 0.00 48 V 7.88 3.59 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 0.99 0.00 0.00 1.05 0.00 0.00 49 N 8.81 4.45 0.00 2.73 2.86 0.00 0.00 6.76 7.70 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 50 S 8.08 4.18 0.00 3.94 4.03 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 51 Q 8.37 4.27 0.00 2.28 2.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.82 6.57 0.00 0.00 0.00 0.00 0.00 2.36 2.46 0.00 52 L 8.36 4.20 0.00 1.69 1.59 0.92 0.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 0.00 0.00 0.00 0.00 0.00 0.00 53 S 7.66 5.00 0.00 3.93 3.87 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 54 Q 7.69 4.21 0.00 2.07 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.22 6.40 0.00 0.00 0.00 0.00 0.00 2.20 2.13 0.00 *60 I 7.66 4.16 1.87 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 1.30 1.11 0.91 0.00 0.00 61 D 8.53 4.64 0.00 2.62 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 62 Q 9.13 3.83 0.00 2.24 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.58 0.00 0.00 0.00 0.00 0.00 2.18 2.16 0.00 63 G 7.77 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 0.00 0.00 0.00 0.00 64 A 8.77 4.32 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 65 E 8.03 4.00 0.00 1.96 1.92 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 2.32 2.29 0.00 66 D 8.53 4.61 0.00 2.67 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 67 V 8.00 4.35 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 0.81 0.00 0.00 0.92 0.00 0.00 68 V 8.30 3.85 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 0.77 0.00 0.00 0.92 0.00 0.00 69 M 8.26 4.18 0.00 1.34 1.35 0.00 0.00 0.00 0.00 0.00 2.27 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.45 2.37 0.00 70 A 8.18 4.20 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 71 F 8.51 4.47 0.00 3.04 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 72 S 8.02 4.22 0.00 3.89 3.84 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 73 R 8.20 4.40 0.00 1.76 1.85 0.00 3.39 0.00 0.00 3.24 7.26 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.62 0.00 74 S 8.35 4.44 0.00 3.86 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 75 E 8.29 4.46 0.00 1.94 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 2.31 2.36 0.00 76 T 8.13 4.53 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 77 E 9.04 3.83 0.00 2.19 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 2.11 1.85 0.00 78 D 8.39 4.31 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 * Residues marked with a * may have inaccurate shift predictions.