NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 4 P 4.2734 0.0000 0.0000 62.5741 32.5941 176.3908 5 N 4.6255 7.9775 116.8730 54.0964 40.4138 172.6797 6 Y 5.3608 8.4672 117.4572 56.8361 43.6862 174.1070 7 V 4.8517 8.0923 120.0274 59.2534 35.0323 174.2106 *9 H 4.8487 8.5490 116.4613 56.2856 29.8959 173.8905 10 T 4.7466 8.6335 114.6018 61.2126 70.1697 174.5162 11 N 4.7429 9.0862 118.0576 53.1864 39.1464 175.9055 12 D 4.8350 7.3960 115.5678 52.9113 39.8863 176.2412 13 G 3.8546 8.2534 105.0233 48.1130 0.0000 174.2351 14 R 4.7639 8.1050 116.8279 53.9938 34.4046 175.8223 15 S 4.8350 8.6296 116.5118 57.1348 65.4294 173.4487 16 I 4.3992 8.1300 126.3838 59.3415 39.0572 175.4508 17 V 4.2574 8.4876 127.8978 62.7686 32.2088 175.0877 18 T 4.9608 8.9178 117.4707 60.0936 71.8088 173.4937 19 D 4.7796 9.3659 123.8852 55.0156 41.5353 176.2975 20 G 3.9554 9.2150 111.7302 44.2272 0.0000 170.7321 21 K 4.4271 8.2412 120.0037 54.9232 32.6753 174.6415 22 P 4.9036 0.0000 0.0000 63.2011 32.6826 174.8419 23 Q 4.6418 8.8541 116.5246 55.1888 32.2101 173.7521 24 T 4.2007 8.4312 117.5018 63.6086 69.3318 173.8741 25 D 4.4527 8.7418 126.1881 53.9164 41.8739 176.7046 26 N 4.4065 8.8751 124.2000 56.1131 38.9633 175.8172 27 D 4.5999 8.3962 116.8928 56.0359 41.6622 177.3372 28 T 4.1823 8.5866 107.6240 61.1290 70.4971 174.2896 29 G 3.4615 7.7572 109.0226 45.5341 0.0000 173.6389 *31 I 3.9499 7.1667 117.7819 61.2940 39.4723 176.4219 32 S 5.3307 9.2158 122.7923 57.2126 64.3683 172.3986 33 Y 5.2546 8.7606 123.6497 55.9427 42.1744 173.3390 34 K 5.0342 8.6840 119.1932 54.5318 34.7751 176.6591 35 D 4.9719 8.9076 125.2587 52.4035 40.4447 176.8583 36 A 4.1623 8.6048 120.0786 53.9011 18.0410 177.5608 37 N 4.7946 8.3733 111.7074 52.5590 39.8460 175.4503 38 G 3.9145 8.7686 107.0476 45.4110 0.0000 172.8679 39 N 4.8383 8.5499 118.0422 51.4024 40.2943 174.9740 40 K 4.4506 8.5236 123.0237 56.8138 32.9613 176.2497 41 Q 4.4785 8.8455 121.9968 54.3864 33.7510 173.7433 42 Q 5.1181 8.4223 118.5779 54.3298 32.2125 174.8038 43 I 4.7611 8.9685 123.1897 58.8942 41.6560 174.4050 44 N 4.4564 8.7576 126.8572 53.2704 39.6349 175.7065 45 R 3.8779 8.7871 125.5483 59.7618 30.3769 178.4687 46 T 3.7941 8.4529 114.2654 66.2520 68.6061 174.3306 47 D 4.4856 8.3260 119.3182 54.0657 41.3601 175.3468 48 V 4.3876 7.5181 118.6088 61.5331 31.8352 175.1807 49 K 4.2075 8.8090 130.1369 59.0663 32.9951 176.1352 50 E 4.1686 7.4578 117.7181 55.6459 32.4052 174.4317 *52 V 3.9778 8.2856 116.4126 62.4939 33.0386 175.2960 53 A 4.0755 8.8257 129.7923 51.8998 19.0641 176.2507 54 L 4.5718 7.9577 122.5155 52.5585 43.4071 176.6159 55 E 3.8415 8.6563 124.5267 55.8859 30.2305 176.0993 56 N 4.4348 8.5353 123.8550 53.7304 38.0747 174.3594 57 L 4.3697 8.3309 124.6508 53.5293 42.6192 176.9481 58 E 4.1102 8.1991 123.6600 56.8995 29.5267 174.1753 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 4 P 0.00 4.27 0.00 2.14 2.21 0.00 3.71 0.00 0.00 3.63 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.90 2.02 0.00 5 N 7.98 4.63 0.00 2.67 2.89 0.00 0.00 6.74 6.59 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 6 Y 8.47 5.36 0.00 2.75 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 7 V 8.09 4.85 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 1.01 0.00 0.00 0.96 0.00 0.00 *9 H 8.55 4.85 0.00 3.13 3.29 0.00 5.63 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 T 8.63 4.75 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 1.18 0.00 0.00 11 N 9.09 4.74 0.00 2.79 2.89 0.00 0.00 6.87 7.76 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 12 D 7.40 4.83 0.00 2.78 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 13 G 8.25 3.85 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 0.00 0.00 0.00 14 R 8.10 4.76 0.00 1.73 1.79 0.00 3.08 0.00 0.00 3.18 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.67 0.00 15 S 8.63 4.84 0.00 3.71 3.81 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 16 I 8.13 4.40 1.68 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 1.23 0.80 0.82 0.00 0.00 17 V 8.49 4.26 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 0.81 0.00 0.00 0.95 0.00 0.00 18 T 8.92 4.96 4.39 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 1.14 0.00 0.00 19 D 9.37 4.78 0.00 2.69 2.68 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 0.00 0.00 0.00 0.00 20 G 9.21 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 21 K 8.24 4.43 0.00 1.96 1.82 0.00 1.92 0.00 0.00 1.81 0.00 0.00 2.83 0.00 0.00 2.91 0.00 0.00 0.00 0.00 1.40 1.42 7.81 22 P 0.00 4.90 0.00 2.12 2.13 0.00 3.69 0.00 0.00 3.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 1.82 0.00 23 Q 8.85 4.64 0.00 2.10 2.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 7.03 0.00 0.00 0.00 0.00 0.00 2.26 2.33 0.00 24 T 8.43 4.20 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 1.25 0.00 0.00 25 D 8.74 4.45 0.00 2.68 2.55 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 0.00 0.00 0.00 0.00 26 N 8.88 4.41 0.00 2.75 2.87 0.00 0.00 7.09 8.06 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 27 D 8.40 4.60 0.00 2.80 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 28 T 8.59 4.18 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 1.24 0.00 0.00 29 G 7.76 3.46 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.17 3.95 2.08 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 0.65 0.95 0.00 0.00 32 S 9.22 5.33 0.00 3.86 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 33 Y 8.76 5.25 0.00 3.08 2.96 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 34 K 8.68 5.03 0.00 1.89 1.76 0.00 1.66 0.00 0.00 1.83 0.00 0.00 2.86 0.00 0.00 3.11 0.00 0.00 0.00 0.00 1.46 1.37 7.81 35 D 8.91 4.97 0.00 2.98 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 36 A 8.60 4.16 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 37 N 8.37 4.79 0.00 2.87 2.82 0.00 0.00 7.11 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 38 G 8.77 3.91 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 0.00 0.00 0.00 39 N 8.55 4.84 0.00 3.02 2.69 0.00 0.00 7.02 7.90 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 40 K 8.52 4.45 0.00 1.56 1.65 0.00 1.68 0.00 0.00 1.67 0.00 0.00 2.93 0.00 0.00 2.89 0.00 0.00 0.00 0.00 1.40 1.43 7.81 41 Q 8.85 4.48 0.00 0.93 1.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.36 6.76 0.00 0.00 0.00 0.00 0.00 2.09 2.15 0.00 42 Q 8.42 5.12 0.00 1.87 1.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 6.73 0.00 0.00 0.00 0.00 0.00 2.24 2.27 0.00 43 I 8.97 4.76 2.10 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 1.14 0.93 1.01 0.00 0.00 44 N 8.76 4.46 0.00 2.77 2.68 0.00 0.00 6.76 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 45 R 8.79 3.88 0.00 1.87 1.92 0.00 3.23 0.00 0.00 3.32 7.34 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.64 0.00 46 T 8.45 3.79 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 1.21 0.00 0.00 47 D 8.33 4.49 0.00 2.74 2.73 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 48 V 7.52 4.39 2.13 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 0.73 0.00 0.00 0.87 0.00 0.00 49 K 8.81 4.21 0.00 1.98 1.98 0.00 1.91 0.00 0.00 1.76 0.00 0.00 3.21 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.45 1.37 7.81 50 E 7.46 4.17 0.00 2.04 1.74 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 2.20 2.27 0.00 *52 V 8.29 3.98 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 0.95 0.00 0.00 0.84 0.00 0.00 53 A 8.83 4.08 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 54 L 7.96 4.57 0.00 1.54 1.52 0.90 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 0.00 0.00 0.00 0.00 0.00 0.00 55 E 8.66 3.84 0.00 1.89 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 2.26 2.26 0.00 56 N 8.54 4.43 0.00 2.66 2.72 0.00 0.00 6.99 7.78 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 57 L 8.33 4.37 0.00 1.65 1.67 0.91 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.58 0.00 0.00 0.00 0.00 0.00 0.00 58 E 8.20 4.11 0.00 2.08 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 0.00 2.21 2.33 0.00 * Residues marked with a * may have inaccurate shift predictions.