NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.4657 8.3049 120.3488 55.2131 33.3220 174.6216 2 K 4.3482 8.3774 124.7000 53.6087 35.7250 170.6554 3 V 3.9912 9.0892 124.5444 61.8562 32.4111 175.4027 4 L 4.0867 8.4729 128.5349 56.8690 41.9313 176.7128 5 E 4.8149 7.7505 110.0009 55.2940 30.1021 175.1799 6 E 3.9947 9.1066 124.0892 58.8173 29.4264 177.7157 7 R 4.2998 7.5163 118.3447 54.0214 29.9870 174.3776 8 N 4.5551 8.1603 119.6330 53.4539 39.8600 175.0270 9 A 4.3615 6.8404 121.6669 51.9988 21.0888 175.5322 10 F 4.4131 8.5170 119.7487 56.7122 39.9960 175.4587 11 L 4.7398 8.3628 125.2364 52.8546 42.7561 177.3476 12 S 4.3828 8.4271 119.4334 58.2340 64.7846 174.8241 13 D 4.4518 8.8017 123.2555 58.0154 40.6395 178.5457 14 Y 4.1402 8.1343 119.0097 61.0396 38.8558 177.6344 15 E 3.9024 8.6454 119.6269 59.6338 29.5518 179.8587 16 V 3.5750 8.0147 117.8453 65.9625 31.7789 177.4737 17 L 3.9399 8.1432 120.4719 59.0491 41.8118 178.2708 18 K 3.8329 8.5544 119.8727 58.0737 32.0628 178.1554 19 F 3.9136 8.6562 120.2247 61.7740 39.6822 178.1512 20 L 4.1028 8.6750 118.6170 57.6902 41.1682 179.7343 21 T 3.8682 7.5076 115.0825 66.8822 68.5323 176.4388 22 D 4.3825 8.4411 120.9438 57.0151 40.6250 178.7704 23 L 3.6486 7.4023 120.7477 57.9871 41.6155 178.7908 24 E 4.2842 8.0677 117.7518 58.9890 29.1898 179.3053 25 K 4.4262 7.4980 120.3272 58.6328 32.0047 179.2002 26 K 3.2410 7.4914 117.7027 59.4404 32.3918 177.2887 27 H 4.3252 7.2729 111.8625 54.3062 29.2207 174.0578 28 L 3.7747 8.2250 119.8987 55.9796 38.7408 174.3678 29 W 5.2698 9.1348 113.6204 56.0519 31.2826 176.2228 30 D 4.9561 7.8058 117.6593 52.7134 43.1074 177.0248 31 Q 4.0220 8.6573 121.9248 59.8290 28.9142 179.8778 32 K 3.9809 8.1590 118.7668 59.6692 31.9578 179.2973 33 S 4.2682 7.9124 114.5876 61.1132 63.0876 175.9587 34 L 4.1939 8.4999 122.6102 57.3194 41.4970 178.3825 35 A 4.3076 7.7983 119.1455 53.3852 18.8851 177.7352 36 A 4.5319 7.6189 118.2002 52.0704 19.7648 177.4129 37 L 4.7468 7.3188 117.4066 54.2118 43.4312 176.4132 *48 R 3.9025 8.5030 122.6905 57.7282 30.8226 173.8022 49 P 3.6101 0.0000 0.0000 63.2259 32.5375 173.6648 50 Y 4.2730 7.8164 120.8180 57.8589 38.9934 175.4464 51 N 4.2184 9.0582 126.3644 57.9427 39.1700 175.2312 52 H 3.6768 6.4415 122.0894 53.9959 28.7756 172.8116 53 P 4.1816 0.0000 0.0000 65.6050 31.5213 178.1798 54 E 3.8842 7.9491 117.8829 58.9490 29.4695 178.8276 55 L 3.9935 8.1150 119.8735 58.2349 42.4144 178.4612 56 Q 2.5435 7.5205 119.2774 59.2679 28.5328 177.6483 57 G 3.5566 8.2443 105.9635 48.7620 0.0000 175.0577 58 I 3.6708 8.3402 120.0806 63.3854 37.9981 178.6160 59 T 3.9239 8.1365 117.0191 66.5915 68.2252 176.4056 60 R 4.1208 7.7460 121.4478 59.1370 30.0928 178.0789 61 N 4.3153 7.8130 116.4036 56.6020 38.5512 177.5196 62 V 3.6469 8.1098 119.5724 65.9090 31.6199 178.3535 63 V 3.6407 7.6314 117.6910 66.1484 31.2775 177.8032 64 N 4.4828 8.4376 114.9613 55.7329 38.5092 176.5168 65 Y 4.2908 7.7088 121.6749 60.4825 38.9734 177.3023 66 L 4.0439 7.9880 117.9758 56.6573 41.8713 178.1161 67 S 4.4991 7.6671 111.4836 58.7926 63.4395 175.3956 68 I 3.7510 7.1570 124.6667 64.2811 37.5282 176.2407 *69 N 4.5415 7.8544 121.2612 52.5834 38.1338 176.3690 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 1 M 8.30 4.47 0.00 1.99 2.05 0.00 0.00 0.00 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.48 2.51 0.00 2 K 8.38 4.35 0.00 1.80 1.63 0.00 1.79 0.00 0.00 1.67 0.00 0.00 2.89 0.00 0.00 2.88 0.00 0.00 0.00 0.00 1.32 1.48 7.81 3 V 9.09 3.99 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 0.78 0.00 0.00 0.92 0.00 0.00 4 L 8.47 4.09 0.00 1.66 1.69 0.91 0.93 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 0.00 0.00 0.00 0.00 0.00 0.00 5 E 7.75 4.81 0.00 1.97 1.90 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 2.01 2.09 0.00 6 E 9.11 3.99 0.00 2.05 2.12 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 2.25 2.31 0.00 7 R 7.52 4.30 0.00 1.66 1.63 0.00 3.15 0.00 0.00 3.03 7.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 1.49 0.00 8 N 8.16 4.56 0.00 2.61 2.75 0.00 0.00 7.11 7.96 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 9 A 6.84 4.36 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 10 F 8.52 4.41 0.00 3.04 3.00 0.00 0.00 0.00 0.00 0.00 0.00 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 L 8.36 4.74 0.00 1.63 1.60 0.76 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 0.00 0.00 0.00 0.00 0.00 0.00 12 S 8.43 4.38 0.00 4.12 4.08 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 13 D 8.80 4.45 0.00 2.78 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 14 Y 8.13 4.14 0.00 3.06 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 15 E 8.65 3.90 0.00 2.23 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 2.46 2.50 0.00 16 V 8.01 3.57 2.28 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.10 0.00 0.00 1.05 0.00 0.00 17 L 8.14 3.94 0.00 1.87 1.75 0.95 0.48 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.41 0.00 0.00 0.00 0.00 0.00 0.00 18 K 8.55 3.83 0.00 1.21 1.63 0.00 1.62 0.00 0.00 1.52 0.00 0.00 2.93 0.00 0.00 2.93 0.00 0.00 0.00 0.00 1.47 1.32 7.81 19 F 8.66 3.91 0.00 3.19 3.26 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 0.00 0.00 0.00 0.00 20 L 8.68 4.10 0.00 1.93 1.80 1.04 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.89 0.00 0.00 0.00 0.00 0.00 0.00 21 T 7.51 3.87 4.55 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 1.18 0.00 0.00 22 D 8.44 4.38 0.00 2.46 2.58 0.00 0.00 0.00 0.00 0.00 0.00 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 L 7.40 3.65 0.00 1.29 1.67 0.65 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.40 0.00 0.00 0.00 0.00 0.00 0.00 24 E 8.07 4.28 0.00 2.39 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 0.00 2.72 2.75 0.00 25 K 7.50 4.43 0.00 1.88 1.73 0.00 1.66 0.00 0.00 1.70 0.00 0.00 2.93 0.00 0.00 2.98 0.00 0.00 0.00 0.00 1.70 1.40 7.81 26 K 7.49 3.24 0.00 1.33 1.38 0.00 1.41 0.00 0.00 1.43 0.00 0.00 2.82 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.24 1.26 7.81 27 H 7.27 4.33 0.00 1.40 2.04 0.00 5.77 0.00 0.00 0.00 0.00 6.99 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 L 8.22 3.77 0.00 1.61 1.71 0.89 0.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.11 0.00 0.00 0.00 0.00 0.00 0.00 29 W 9.13 5.27 0.00 3.43 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 30 D 7.81 4.96 0.00 2.75 2.60 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.66 4.02 0.00 2.11 2.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.19 6.90 0.00 0.00 0.00 0.00 0.00 2.49 2.52 0.00 32 K 8.16 3.98 0.00 1.81 1.82 0.00 1.68 0.00 0.00 1.87 0.00 0.00 3.05 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.54 1.52 7.81 33 S 7.91 4.27 0.00 4.04 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 34 L 8.50 4.19 0.00 1.92 1.81 0.97 1.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 0.00 0.00 0.00 0.00 0.00 0.00 35 A 7.80 4.31 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 A 7.62 4.53 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 37 L 7.32 4.75 0.00 1.63 1.51 0.98 0.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.67 0.00 0.00 0.00 0.00 0.00 0.00 *48 R 8.50 3.90 0.00 1.85 1.96 0.00 3.31 0.00 0.00 3.29 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.56 1.66 0.00 49 P 0.00 3.61 0.00 2.49 2.42 0.00 3.84 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 2.08 2.09 0.00 50 Y 7.82 4.27 0.00 2.60 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 51 N 9.06 4.22 0.00 2.62 2.60 0.00 0.00 7.11 7.89 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 52 H 6.44 3.68 0.00 2.99 3.44 0.00 5.91 0.00 0.00 0.00 0.00 6.89 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 P 0.00 4.18 0.00 2.22 2.20 0.00 3.55 0.00 0.00 3.65 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.98 1.96 0.00 54 E 7.95 3.88 0.00 2.09 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 0.00 2.37 2.31 0.00 55 L 8.12 3.99 0.00 1.80 1.90 1.07 0.97 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.97 0.00 0.00 0.00 0.00 0.00 0.00 56 Q 7.52 2.54 0.00 0.93 1.53 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.28 6.49 0.00 0.00 0.00 0.00 0.00 1.42 1.16 0.00 57 G 8.24 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 58 I 8.34 3.67 1.86 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.54 1.00 0.00 0.00 59 T 8.14 3.92 4.44 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 1.40 0.00 0.00 60 R 7.75 4.12 0.00 1.99 1.99 0.00 3.32 0.00 0.00 3.34 7.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.57 0.00 61 N 7.81 4.32 0.00 2.85 2.87 0.00 0.00 6.75 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 62 V 8.11 3.65 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 1.06 0.00 0.00 1.01 0.00 0.00 63 V 7.63 3.64 2.25 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 1.02 0.00 0.00 1.10 0.00 0.00 64 N 8.44 4.48 0.00 2.76 2.92 0.00 0.00 7.04 7.00 0.00 0.00 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 Y 7.71 4.29 0.00 3.10 3.21 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 0.00 66 L 7.99 4.04 0.00 1.77 1.76 1.07 1.14 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.03 0.00 0.00 0.00 0.00 0.00 0.00 67 S 7.67 4.50 0.00 3.99 4.00 0.00 0.00 0.00 0.00 0.00 0.00 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 I 7.16 3.75 1.93 0.00 0.00 0.87 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.15 0.68 0.85 0.00 0.00 *69 N 7.85 4.54 0.00 2.49 2.63 0.00 0.00 6.49 7.56 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 * Residues marked with a * may have inaccurate shift predictions.