NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 M 4.3475 8.3049 120.3288 54.9830 33.3251 174.7971 2 K 4.0829 7.9159 121.0808 55.8923 30.7552 174.5343 3 R 4.5495 8.0693 124.5763 54.8429 33.1105 176.1725 4 T 4.1082 8.4026 107.3641 63.1104 69.2945 174.3005 5 W 5.2834 8.1643 132.2036 56.4802 30.8699 175.7402 6 Q 4.3306 7.7468 125.6744 52.3645 28.4078 172.8178 7 P 2.9718 0.0000 0.0000 62.8176 32.2031 176.5977 8 N 4.5927 8.0615 120.7016 51.1387 41.2087 174.5108 9 R 3.9094 8.6471 128.2426 59.4520 30.1610 178.6791 10 R 3.8434 7.9213 117.5504 59.3437 30.2724 177.9608 11 K 3.8465 7.7859 119.0922 59.6951 32.1596 178.3896 12 R 3.9887 8.7999 119.2553 59.6351 29.9422 178.3061 13 A 4.1156 8.4564 120.7964 54.8215 18.2872 179.4702 14 K 3.9153 8.7590 118.0527 58.9020 32.2051 177.9977 15 T 4.3765 7.4465 113.5601 64.8778 70.0024 174.9855 16 H 4.8333 7.8487 113.8116 55.0062 29.5749 175.0580 17 G 4.6046 7.8970 108.9759 45.0126 0.0000 174.5720 18 F 3.9386 9.0415 122.0324 61.2191 39.2845 177.6602 19 R 4.0253 8.3409 115.4968 59.3176 30.1113 178.0705 20 A 4.1552 8.1668 119.9307 55.5429 18.2531 179.7144 21 R 3.8158 8.1331 116.4975 59.6804 30.0015 178.8764 22 M 4.1702 7.5143 115.3680 56.6960 31.9561 178.5383 23 R 4.0929 7.4198 118.9705 58.1178 31.0231 176.7869 24 T 4.1941 7.3336 113.8274 60.5861 68.3304 173.4925 25 P 4.5257 0.0000 0.0000 65.6848 31.1781 178.2920 26 G 3.7689 8.3095 105.7003 47.9639 0.0000 175.2260 27 G 4.2914 7.9037 108.9752 46.5222 0.0000 175.3866 28 R 3.8516 8.4953 120.6502 59.2159 29.9349 179.3644 29 K 4.0124 7.6481 116.0155 59.2457 32.1630 179.1303 30 V 3.6641 7.9325 118.8880 66.0486 31.3645 177.6558 31 L 3.9116 8.0376 118.4359 57.9798 41.6043 179.3411 32 K 3.8170 8.3037 119.5451 59.9020 31.9411 178.7497 33 R 3.8739 8.0897 117.8724 59.4957 30.0766 179.2095 34 R 3.9386 7.9826 117.2850 59.2782 29.9799 179.1280 35 R 3.9590 8.4470 118.2746 59.4606 29.9632 178.7917 36 Q 4.0662 7.8842 117.0479 57.8715 29.1779 176.8096 37 K 4.3206 8.0698 118.8819 55.6385 32.6634 175.9772 38 G 4.0224 8.3359 106.2779 47.1104 0.0000 174.5454 39 R 4.1141 8.2211 118.3173 55.7282 30.8073 177.6746 40 W 4.4836 8.9146 121.6917 59.1390 29.3979 176.7836 41 R 4.6653 7.8923 117.2202 54.2589 30.7440 176.2247 42 L 4.2682 8.6841 123.7677 57.0722 42.1217 177.5398 43 T 4.7462 7.5271 113.1676 60.4768 72.2276 171.7216 44 P 4.1429 0.0000 0.0000 63.1066 31.7412 176.0441 45 A 4.2687 8.5670 126.5198 51.9603 19.0539 176.7009 46 V 4.5759 8.0517 121.4338 61.5847 34.6672 173.4309 47 R 4.8121 8.2129 121.3777 54.8439 32.5290 174.1066 48 K 4.3755 8.2209 118.2947 56.5340 35.1437 176.5965 *49 R 4.1254 8.4769 118.1918 56.6428 30.0213 175.4204 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 4.35 0.00 2.01 2.08 0.00 0.00 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.51 2.64 0.00 2 K 7.92 4.08 0.00 1.85 1.78 0.00 1.74 0.00 0.00 1.71 0.00 0.00 2.94 0.00 0.00 3.03 0.00 0.00 0.00 0.00 1.45 1.53 7.81 3 R 8.07 4.55 0.00 1.86 1.96 0.00 3.39 0.00 0.00 3.36 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.80 1.59 0.00 4 T 8.40 4.11 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 1.26 0.00 0.00 5 W 8.16 5.28 0.00 3.25 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 6 Q 7.75 4.33 0.00 1.90 1.85 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.72 6.59 0.00 0.00 0.00 0.00 0.00 2.33 2.25 0.00 7 P 0.00 2.97 0.00 1.76 1.71 0.00 3.33 0.00 0.00 3.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.79 0.96 0.00 8 N 8.06 4.59 0.00 2.59 2.49 0.00 0.00 7.19 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 9 R 8.65 3.91 0.00 1.88 1.99 0.00 3.18 0.00 0.00 3.26 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.74 1.69 0.00 10 R 7.92 3.84 0.00 1.86 1.91 0.00 3.19 0.00 0.00 3.25 7.54 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.69 0.00 11 K 7.79 3.85 0.00 1.98 1.98 0.00 1.57 0.00 0.00 1.56 0.00 0.00 3.02 0.00 0.00 2.90 0.00 0.00 0.00 0.00 1.41 1.51 7.81 12 R 8.80 3.99 0.00 2.04 2.12 0.00 3.52 0.00 0.00 3.35 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.90 0.00 13 A 8.46 4.12 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 14 K 8.76 3.92 0.00 1.89 1.85 0.00 1.67 0.00 0.00 1.71 0.00 0.00 3.12 0.00 0.00 2.95 0.00 0.00 0.00 0.00 1.45 1.53 7.81 15 T 7.45 4.38 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 0.68 0.00 0.00 16 H 7.85 4.83 0.00 3.21 3.32 0.00 5.69 0.00 0.00 0.00 0.00 7.10 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 G 7.90 4.60 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 0.00 0.00 0.00 18 F 9.04 3.94 0.00 3.24 3.07 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 0.00 0.00 0.00 19 R 8.34 4.03 0.00 1.90 2.06 0.00 3.35 0.00 0.00 3.29 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.81 1.87 0.00 20 A 8.17 4.16 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 21 R 8.13 3.82 0.00 1.63 1.97 0.00 3.24 0.00 0.00 3.13 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.70 1.76 0.00 22 M 7.51 4.17 0.00 1.91 2.01 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 1.93 2.01 0.00 23 R 7.42 4.09 0.00 1.71 1.97 0.00 3.16 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 1.83 0.00 24 T 7.33 4.19 4.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.26 0.00 0.00 25 P 0.00 4.53 0.00 2.29 2.28 0.00 3.75 0.00 0.00 3.76 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.06 2.02 0.00 26 G 8.31 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 0.00 0.00 0.00 27 G 7.90 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 0.00 0.00 0.00 0.00 28 R 8.50 3.85 0.00 1.98 1.97 0.00 3.11 0.00 0.00 3.15 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.60 1.76 0.00 29 K 7.65 4.01 0.00 1.88 1.86 0.00 1.73 0.00 0.00 1.62 0.00 0.00 2.99 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.46 1.58 7.81 30 V 7.93 3.66 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 1.10 0.00 0.00 0.98 0.00 0.00 31 L 8.04 3.91 0.00 1.82 1.69 0.35 0.69 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.66 0.00 0.00 0.00 0.00 0.00 0.00 32 K 8.30 3.82 0.00 1.97 1.93 0.00 1.63 0.00 0.00 1.64 0.00 0.00 2.98 0.00 0.00 3.01 0.00 0.00 0.00 0.00 1.45 1.52 7.81 33 R 8.09 3.87 0.00 2.05 1.95 0.00 3.18 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 1.65 1.78 0.00 34 R 7.98 3.94 0.00 1.88 2.02 0.00 3.14 0.00 0.00 3.52 7.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.73 1.98 0.00 35 R 8.45 3.96 0.00 2.13 2.02 0.00 3.16 0.00 0.00 3.14 7.55 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.71 1.70 0.00 36 Q 7.88 4.07 0.00 2.08 2.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.13 6.84 0.00 0.00 0.00 0.00 0.00 2.38 2.37 0.00 37 K 8.07 4.32 0.00 1.86 1.95 0.00 1.98 0.00 0.00 1.69 0.00 0.00 2.99 0.00 0.00 2.84 0.00 0.00 0.00 0.00 1.40 1.44 7.81 38 G 8.34 4.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 R 8.22 4.11 0.00 1.93 2.09 0.00 3.33 0.00 0.00 3.19 7.35 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.68 1.77 0.00 40 W 8.91 4.48 0.00 3.31 3.23 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.89 4.67 0.00 1.84 2.12 0.00 3.44 0.00 0.00 3.33 7.31 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.62 1.78 0.00 42 L 8.68 4.27 0.00 1.80 1.83 1.04 0.96 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 43 T 7.53 4.75 4.41 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.32 0.00 0.00 44 P 0.00 4.14 0.00 2.13 2.10 0.00 3.94 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 2.11 0.00 45 A 8.57 4.27 1.29 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 0.00 0.00 0.00 46 V 8.05 4.58 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 0.85 0.00 0.00 1.02 0.00 0.00 47 R 8.21 4.81 0.00 1.90 1.84 0.00 3.13 0.00 0.00 3.29 7.39 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.51 1.62 0.00 48 K 8.22 4.38 0.00 1.84 1.78 0.00 1.63 0.00 0.00 1.76 0.00 0.00 2.83 0.00 0.00 2.96 0.00 0.00 0.00 0.00 1.32 1.37 7.81 *49 R 8.48 4.13 0.00 1.60 1.79 0.00 3.23 0.00 0.00 3.26 7.36 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.45 1.69 0.00 * Residues marked with a * may have inaccurate shift predictions.