NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 6 N 4.6103 8.4244 119.2051 53.1970 41.2246 173.4974 7 S 4.1795 7.9930 112.7170 57.6545 63.5290 172.6458 8 Q 4.5148 8.8125 125.3971 55.5006 30.1973 174.0817 9 L 4.4494 7.6931 122.2947 54.2622 43.4353 175.6538 10 V 4.9694 8.4241 125.3967 61.2644 34.9975 174.4403 11 V 4.9711 8.9710 119.8712 59.5407 36.1758 174.1402 12 R 4.9501 8.8259 121.9025 54.1637 33.0649 174.6926 13 A 4.1646 8.5032 128.6469 52.1291 18.6449 178.4942 14 K 3.9152 9.1370 123.3534 58.3800 32.8144 177.1534 15 F 5.0148 7.8036 115.8165 55.3965 43.2289 173.5135 16 N 4.9674 8.9127 119.2855 53.7514 39.3450 174.7032 17 F 4.9605 9.4392 124.6445 56.4436 42.5848 172.9857 18 Q 4.6344 8.0898 127.3233 53.6942 30.4851 175.0207 19 Q 3.9905 8.5505 125.6336 56.7588 29.0411 176.4731 20 T 4.5380 9.6227 116.3367 63.1056 70.6376 173.3733 21 N 5.0471 7.7601 119.1003 51.3473 42.3486 174.4587 22 E 3.9766 8.9565 122.4803 59.4067 29.7993 177.8190 23 D 4.8856 8.0781 116.0879 53.2780 39.8316 175.1364 24 E 5.2617 7.9981 119.1552 55.8363 31.2582 176.1774 25 L 4.6768 9.2057 126.2794 53.6760 42.0883 176.0712 26 S 4.3464 8.5259 122.1081 58.5297 63.8827 173.3806 27 F 4.9731 8.4613 116.9678 56.3825 41.7510 172.8937 28 S 5.1821 9.5829 115.7837 56.2786 65.4191 174.1859 29 K 4.0353 8.7712 123.4771 58.6163 32.1409 177.1190 30 G 3.9332 9.0372 114.7549 44.9930 0.0000 173.3371 31 D 4.4879 7.9214 120.0479 54.2308 42.2504 175.4734 32 V 4.4957 8.2260 121.5873 61.5687 32.8895 174.8261 33 I 4.5532 8.6214 129.5078 59.6865 40.0174 174.3365 34 H 4.9343 8.9160 127.7511 54.8719 30.6083 174.3955 35 V 4.2982 8.5038 127.8806 63.5089 31.2111 175.7366 36 T 4.4149 8.7936 118.7822 62.7753 70.7336 175.4860 37 R 4.4325 7.3504 118.0086 54.6472 32.8738 174.1437 38 V 3.1118 7.9655 123.4824 61.1568 32.3800 174.6881 39 E 4.7252 8.4117 129.8765 54.8897 32.8503 175.2654 *40 E 4.2058 8.6722 120.9077 56.4586 30.5068 175.4811 41 G 3.9631 9.7876 106.6227 45.8679 0.0000 175.2458 42 G 3.9302 9.3700 108.3170 44.5314 0.0000 172.6409 43 W 5.5096 7.8746 118.2796 54.6664 32.6995 174.5751 44 W 5.1852 8.8413 123.4117 54.8934 32.7726 173.8114 45 E 4.2369 8.0655 122.1527 54.5901 31.3050 175.0555 46 G 4.6909 9.0399 112.3102 45.8197 0.0000 171.2279 47 T 5.4377 9.0470 116.1578 61.9167 71.9653 173.2973 48 H 4.9924 8.9065 125.4129 55.1131 33.7257 172.9777 49 N 3.8346 9.5162 121.8027 54.4190 35.8906 175.4444 50 G 3.9444 8.4474 104.5241 45.5190 0.0000 174.0112 51 R 4.6949 7.8016 117.1967 54.7084 31.8375 175.2940 52 T 5.1600 8.2345 118.9594 62.1441 71.0198 173.7012 53 G 4.1812 8.7159 111.8385 45.9623 0.0000 171.5417 54 W 5.5845 9.3108 120.1637 55.4688 31.2496 176.0842 55 F 5.2178 9.0065 117.5624 54.5780 41.8666 172.0092 56 P 3.6237 0.0000 0.0000 61.7511 31.7066 178.1022 57 S 3.5420 7.9928 118.9120 60.5275 62.8830 175.2980 58 N 4.6088 7.7844 116.5959 53.3883 37.4015 174.6461 59 Y 4.8458 8.0827 115.8638 58.3587 39.3107 175.3856 60 V 4.9076 7.5464 110.8165 59.4419 36.2128 174.8288 61 R 4.5911 8.6613 122.4401 54.1210 32.9509 174.3779 62 E 4.3125 9.0264 127.3411 56.6405 30.5706 175.9039 63 I 4.3612 8.5709 128.2924 59.4886 38.2243 175.8284 64 K 4.2125 8.5796 127.4412 54.8697 32.8897 175.6965 65 P 4.4009 0.0000 0.0000 63.3128 30.9475 176.0632 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 6 N 8.42 4.61 0.00 2.69 2.72 0.00 0.00 6.96 6.75 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 7 S 7.99 4.18 0.00 3.89 3.71 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 8 Q 8.81 4.51 0.00 2.05 2.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.64 0.00 0.00 0.00 0.00 0.00 2.26 2.30 0.00 9 L 7.69 4.45 0.00 1.70 1.52 0.98 1.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 0.00 0.00 0.00 0.00 0.00 0.00 10 V 8.42 4.97 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 1.02 0.00 0.00 0.88 0.00 0.00 11 V 8.97 4.97 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 0.88 0.00 0.00 0.99 0.00 0.00 12 R 8.83 4.95 0.00 1.71 1.64 0.00 3.01 0.00 0.00 3.09 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.38 1.40 0.00 13 A 8.50 4.16 0.92 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 0.00 0.00 14 K 9.14 3.92 0.00 0.90 0.74 0.00 1.53 0.00 0.00 1.57 0.00 0.00 2.39 0.00 0.00 2.72 0.00 0.00 0.00 0.00 1.16 1.19 7.81 15 F 7.80 5.01 0.00 2.93 2.89 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 16 N 8.91 4.97 0.00 2.75 2.86 0.00 0.00 6.59 7.45 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 17 F 9.44 4.96 0.00 2.60 1.45 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 18 Q 8.09 4.63 0.00 2.19 1.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.50 6.73 0.00 0.00 0.00 0.00 0.00 2.24 1.89 0.00 19 Q 8.55 3.99 0.00 1.99 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.80 6.48 0.00 0.00 0.00 0.00 0.00 2.24 2.26 0.00 20 T 9.62 4.54 4.29 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 0.00 0.00 1.22 0.00 0.00 21 N 7.76 5.05 0.00 2.72 2.69 0.00 0.00 7.16 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 22 E 8.96 3.98 0.00 2.26 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 2.32 1.89 0.00 23 D 8.08 4.89 0.00 3.05 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 24 E 8.00 5.26 0.00 2.17 2.31 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 2.70 2.30 0.00 25 L 9.21 4.68 0.00 1.79 2.09 1.15 1.19 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 26 S 8.53 4.35 0.00 3.75 3.70 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 27 F 8.46 4.97 0.00 3.12 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 28 S 9.58 5.18 0.00 3.91 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 29 K 8.77 4.04 0.00 1.79 1.79 0.00 1.82 0.00 0.00 1.71 0.00 0.00 2.98 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.39 1.41 7.81 30 G 9.04 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 31 D 7.92 4.49 0.00 2.50 2.30 0.00 0.00 0.00 0.00 0.00 0.00 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 V 8.23 4.50 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 0.89 0.00 0.00 33 I 8.62 4.55 1.51 0.00 0.00 -0.49 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.73 0.31 0.65 0.00 0.00 34 H 8.92 4.93 0.00 3.21 3.19 0.00 5.60 0.00 0.00 0.00 0.00 6.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 V 8.50 4.30 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 0.72 0.00 0.00 1.30 0.00 0.00 36 T 8.79 4.41 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 1.13 0.00 0.00 37 R 7.35 4.43 0.00 1.78 1.93 0.00 2.93 0.00 0.00 3.31 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.44 1.28 0.00 38 V 7.97 3.11 1.68 0.00 0.00 0.00 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 0.01 0.00 0.00 39 E 8.41 4.73 0.00 2.15 2.19 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 2.34 2.46 0.00 *40 E 8.67 4.21 0.00 2.03 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 2.23 1.87 0.00 41 G 9.79 3.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 G 9.37 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 43 W 7.87 5.51 0.00 3.12 3.30 0.00 0.00 0.00 0.00 0.00 0.00 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 W 8.84 5.19 0.00 2.46 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 45 E 8.07 4.24 0.00 1.16 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 1.75 1.47 0.00 46 G 9.04 4.69 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 0.00 0.00 0.00 47 T 9.05 5.44 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 1.27 0.00 0.00 48 H 8.91 4.99 0.00 3.21 3.15 0.00 5.93 0.00 0.00 0.00 0.00 6.71 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 N 9.52 3.83 0.00 2.92 2.88 0.00 0.00 7.09 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 50 G 8.45 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 0.00 0.00 0.00 0.00 51 R 7.80 4.69 0.00 1.97 2.09 0.00 2.80 0.00 0.00 3.23 7.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.68 0.00 52 T 8.23 5.16 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 1.20 0.00 0.00 53 G 8.72 4.18 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 0.00 0.00 0.00 54 W 9.31 5.58 0.00 3.35 3.36 0.00 0.00 0.00 0.00 0.00 0.00 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 F 9.01 5.22 0.00 3.03 3.39 0.00 0.00 0.00 0.00 0.00 0.00 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 P 0.00 3.62 0.00 1.51 0.97 0.00 2.63 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.44 0.00 57 S 7.99 3.54 0.00 2.72 2.63 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 58 N 7.78 4.61 0.00 2.83 2.86 0.00 0.00 5.93 7.55 0.00 0.00 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 Y 8.08 4.85 0.00 3.24 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 60 V 7.55 4.91 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 0.44 0.00 0.00 1.04 0.00 0.00 61 R 8.66 4.59 0.00 1.72 1.65 0.00 3.04 0.00 0.00 3.04 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.48 0.00 62 E 9.03 4.31 0.00 2.13 1.89 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 2.33 2.43 0.00 63 I 8.57 4.36 1.86 0.00 0.00 0.81 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.19 0.88 0.89 0.00 0.00 64 K 8.58 4.21 0.00 1.74 1.73 0.00 1.77 0.00 0.00 1.76 0.00 0.00 3.07 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.45 1.43 7.81 65 P 0.00 4.40 0.00 2.16 2.04 0.00 3.80 0.00 0.00 3.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.99 1.97 0.00 * Residues marked with a * may have inaccurate shift predictions.