NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- *3 K 4.3786 8.1727 124.0731 54.6680 34.3755 174.4939 4 V 3.8408 8.5099 120.1472 63.5845 31.7973 170.6697 5 V 4.4166 8.6350 121.6081 61.7822 34.7796 175.1861 6 A 4.3919 7.2918 119.5436 50.8469 22.4761 175.7137 7 V 4.5777 8.1968 119.4654 61.1419 33.7255 174.5367 8 V 4.1058 9.0087 129.1728 61.5561 33.0727 174.5469 9 K 4.9916 8.5722 127.0995 54.8002 33.8611 175.4763 10 L 4.8698 8.9958 124.4179 52.8851 46.4238 175.7155 11 Q 5.0236 8.5816 118.7257 54.4121 31.3006 174.9813 12 L 4.9508 8.7947 124.2556 51.6116 46.1325 174.5253 13 P 4.6965 0.0000 0.0000 62.4893 32.3866 175.6578 14 A 4.1406 8.8818 128.1706 53.8005 18.6120 177.6988 15 G 3.9496 8.9774 110.4940 46.0703 0.0000 174.0477 16 K 4.6122 8.2056 116.8862 55.6702 33.5393 176.4254 17 A 4.1662 8.7251 122.4832 52.4321 18.7052 177.6441 18 T 4.7715 7.8700 109.5063 59.0735 72.4367 172.4389 19 P 4.3185 0.0000 0.0000 64.1114 31.7934 176.9682 20 A 4.3998 7.6313 121.7194 50.9701 18.9249 175.1556 21 P 4.5145 0.0000 0.0000 62.5603 31.9713 175.3087 22 P 4.4180 0.0000 0.0000 63.9081 32.3080 178.3578 23 V 3.4735 7.8111 119.8269 66.1354 31.3356 177.4344 24 G 3.8009 7.8345 104.7933 47.8532 0.0000 173.5893 25 P 4.1808 0.0000 0.0000 64.8152 31.2175 178.6893 26 A 4.1161 7.6318 119.8993 54.4056 18.5451 179.2345 27 L 4.1224 7.8926 117.3617 57.4264 41.9703 179.7215 28 G 3.6247 8.3232 106.2504 47.5901 0.0000 175.6580 29 Q 4.0225 8.1155 119.6112 58.4436 28.2147 177.3412 30 H 4.9780 7.8324 115.4486 54.7446 29.4470 174.7530 31 G 3.8655 7.9846 108.2803 45.9292 0.0000 174.1901 32 A 4.5358 7.6138 121.2853 50.6997 19.2457 178.6429 33 N 4.6094 8.8105 118.6189 53.0329 39.3557 176.0470 34 I 3.7109 8.3027 129.7213 64.7323 37.3207 178.1017 35 M 4.0666 8.1383 118.9005 58.4875 31.8885 178.1293 36 E 4.0514 8.9523 119.6430 59.4231 29.8245 178.7105 37 F 4.1851 8.4452 120.4924 61.1933 39.3642 177.1066 38 V 3.2923 8.0996 118.2180 65.9347 31.3369 177.8653 39 K 3.8961 8.3302 119.2349 59.3942 31.9878 178.6725 40 A 4.0777 8.1557 121.0325 55.0957 18.5633 179.2791 41 F 3.5907 8.0877 119.4643 61.4514 38.8281 177.0784 42 N 4.2261 8.3296 115.8819 56.2275 38.0782 177.3217 43 A 3.9665 7.8496 121.1001 55.0472 18.5861 179.3078 44 A 4.1521 8.1161 118.2661 54.0435 18.7953 178.2551 45 T 4.2671 7.1991 105.2987 61.1195 69.2744 175.8846 46 A 4.0635 7.6362 125.1711 54.6619 18.4253 178.4361 47 N 4.9684 7.9890 112.0494 53.5255 38.8122 174.7823 48 M 4.5589 8.0019 116.2465 54.6480 33.3369 176.9084 49 G 4.0610 7.8435 107.4351 47.2141 0.0000 174.6845 50 D 4.8222 8.6129 123.3636 52.7819 39.9241 176.5072 51 A 4.1694 7.4968 121.1259 52.9116 19.6761 177.6898 52 I 4.4167 8.3313 122.2327 60.7823 38.1904 175.5650 53 V 4.3245 9.1105 128.7975 60.6112 33.1067 173.2876 54 P 5.0447 0.0000 0.0000 62.5326 32.6856 175.8411 55 V 5.0184 9.3503 123.4243 59.9970 35.1720 173.7899 56 E 4.9462 9.1775 125.5587 54.6800 31.7671 174.3648 57 I 5.0132 9.0957 129.5202 60.1162 39.4320 174.8450 58 T 4.7150 9.0819 125.2615 62.2164 70.1784 173.9656 59 I 4.7902 8.4950 127.5903 59.7455 40.2416 174.7765 60 Y 5.0841 8.7102 123.2879 55.9863 40.4696 176.8789 61 A 4.0081 8.8569 123.9126 55.2735 18.4912 178.4429 62 D 4.6164 8.1388 112.8174 53.5430 39.6199 177.3940 63 R 4.1259 8.4697 118.8467 56.5337 28.6034 176.3466 64 S 4.5545 8.1307 113.6667 58.1109 63.9863 172.5896 65 F 5.8144 7.8738 114.5223 55.8933 40.7580 173.5280 66 T 5.1370 9.4706 109.9866 60.2105 72.2998 172.5817 67 F 5.7201 8.4147 116.0757 55.7129 41.3751 173.7943 68 V 4.6383 8.9206 113.5874 59.9922 34.6656 175.1206 69 T 4.7604 8.6580 120.9386 63.1210 69.6753 174.9602 70 K 4.3158 8.8299 124.0032 56.6444 32.6130 176.1454 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 8.17 4.38 0.00 1.47 1.76 0.00 1.76 0.00 0.00 1.81 0.00 0.00 2.76 0.00 0.00 2.13 0.00 0.00 0.00 0.00 1.34 1.02 7.81 4 V 8.51 3.84 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 0.79 0.00 0.00 0.98 0.00 0.00 5 V 8.63 4.42 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 0.76 0.00 0.00 0.93 0.00 0.00 6 A 7.29 4.39 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 V 8.20 4.58 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 0.83 0.00 0.00 0.87 0.00 0.00 8 V 9.01 4.11 1.91 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 0.75 0.00 0.00 0.85 0.00 0.00 9 K 8.57 4.99 0.00 1.63 1.70 0.00 1.73 0.00 0.00 1.70 0.00 0.00 2.95 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.35 1.42 7.81 10 L 9.00 4.87 0.00 1.39 1.38 0.64 0.70 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.02 0.00 0.00 0.00 0.00 0.00 0.00 11 Q 8.58 5.02 0.00 1.87 2.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.62 6.75 0.00 0.00 0.00 0.00 0.00 2.26 2.34 0.00 12 L 8.79 4.95 0.00 1.09 1.25 0.24 0.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 0.00 0.00 0.00 0.00 0.00 0.00 13 P 0.00 4.70 0.00 2.16 2.22 0.00 3.69 0.00 0.00 3.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.24 1.99 0.00 14 A 8.88 4.14 1.44 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 0.00 0.00 15 G 8.98 3.95 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 0.00 0.00 0.00 16 K 8.21 4.61 0.00 1.77 1.78 0.00 1.73 0.00 0.00 1.72 0.00 0.00 2.95 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.38 1.55 7.81 17 A 8.73 4.17 1.17 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 0.00 0.00 18 T 7.87 4.77 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 1.27 0.00 0.00 19 P 0.00 4.32 0.00 2.20 2.13 0.00 3.60 0.00 0.00 3.78 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 2.09 0.00 20 A 7.63 4.40 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 21 P 0.00 4.51 0.00 2.02 1.98 0.00 3.65 0.00 0.00 3.68 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.01 2.06 0.00 22 P 0.00 4.42 0.00 2.13 2.22 0.00 3.64 0.00 0.00 3.64 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 1.88 0.00 23 V 7.81 3.47 2.33 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 1.06 0.00 0.00 0.91 0.00 0.00 24 G 7.83 3.80 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 0.00 0.00 0.00 25 P 0.00 4.18 0.00 2.11 2.06 0.00 3.62 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.11 0.00 26 A 7.63 4.12 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 27 L 7.89 4.12 0.00 1.61 1.55 0.23 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.99 0.00 0.00 0.00 0.00 0.00 0.00 28 G 8.32 3.62 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 0.00 0.00 0.00 29 Q 8.12 4.02 0.00 2.16 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.32 6.68 0.00 0.00 0.00 0.00 0.00 2.23 1.77 0.00 30 H 7.83 4.98 0.00 3.06 3.31 0.00 5.98 0.00 0.00 0.00 0.00 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 G 7.98 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 0.00 0.00 0.00 32 A 7.61 4.54 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 33 N 8.81 4.61 0.00 2.93 3.13 0.00 0.00 7.00 7.97 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 34 I 8.30 3.71 1.89 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 1.60 0.69 0.93 0.00 0.00 35 M 8.14 4.07 0.00 2.07 2.30 0.00 0.00 0.00 0.00 0.00 2.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.72 2.58 0.00 36 E 8.95 4.05 0.00 2.27 2.49 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 2.69 2.49 0.00 37 F 8.45 4.19 0.00 2.35 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 38 V 8.10 3.29 2.21 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 1.04 0.00 0.00 1.01 0.00 0.00 39 K 8.33 3.90 0.00 1.96 1.84 0.00 1.71 0.00 0.00 1.69 0.00 0.00 2.98 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.47 1.48 7.81 40 A 8.16 4.08 1.75 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 F 8.09 3.59 0.00 1.57 2.34 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 42 N 8.33 4.23 0.00 2.84 2.84 0.00 0.00 6.97 7.20 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 43 A 7.85 3.97 1.37 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 0.00 0.00 44 A 8.12 4.15 1.48 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 0.00 0.00 45 T 7.20 4.27 3.94 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 0.00 0.00 0.43 0.00 0.00 46 A 7.64 4.06 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 47 N 7.99 4.97 0.00 2.64 2.78 0.00 0.00 6.78 7.66 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 48 M 8.00 4.56 0.00 2.06 2.09 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.47 2.43 0.00 49 G 7.84 4.06 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 0.00 0.00 0.00 50 D 8.61 4.82 0.00 2.79 2.75 0.00 0.00 0.00 0.00 0.00 0.00 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 A 7.50 4.17 1.37 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 0.00 0.00 52 I 8.33 4.42 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 1.25 0.88 0.94 0.00 0.00 53 V 9.11 4.32 2.42 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 1.18 0.00 0.00 1.03 0.00 0.00 54 P 0.00 5.04 0.00 2.17 1.99 0.00 3.72 0.00 0.00 4.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.15 2.12 0.00 55 V 9.35 5.02 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.82 0.00 0.00 1.26 0.00 0.00 56 E 9.18 4.95 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 2.24 2.27 0.00 57 I 9.10 5.01 1.66 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.04 0.64 0.76 0.00 0.00 58 T 9.08 4.72 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 0.79 0.00 0.00 59 I 8.50 4.79 1.70 0.00 0.00 0.75 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 0.73 0.94 0.00 0.00 60 Y 8.71 5.08 0.00 3.10 2.90 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 61 A 8.86 4.01 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 62 D 8.14 4.62 0.00 2.83 2.81 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 0.00 0.00 0.00 63 R 8.47 4.13 0.00 2.16 2.40 0.00 3.16 0.00 0.00 3.45 7.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.75 1.61 0.00 64 S 8.13 4.55 0.00 4.03 4.04 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 0.00 0.00 0.00 65 F 7.87 5.81 0.00 3.21 3.12 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 66 T 9.47 5.14 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 1.36 0.00 0.00 67 F 8.41 5.72 0.00 3.33 3.33 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 68 V 8.92 4.64 2.16 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 0.75 0.00 0.00 1.08 0.00 0.00 69 T 8.66 4.76 4.31 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 1.28 0.00 0.00 70 K 8.83 4.32 0.00 1.83 1.69 0.00 1.77 0.00 0.00 1.79 0.00 0.00 2.98 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.40 1.41 7.81 * Residues marked with a * may have inaccurate shift predictions.