NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.7656 8.4544 118.1072 57.4914 42.8827 172.3135 2 Y 4.6087 8.0653 120.1665 56.2834 42.4517 171.5017 3 C 5.1397 9.0541 124.8091 57.0828 40.0144 172.7714 4 R 5.3280 9.7675 121.7713 54.7793 34.5430 174.2380 5 I 4.9314 8.2728 121.4602 59.1702 40.4100 173.7511 6 P 4.3471 0.0000 0.0000 63.5419 32.0173 174.8355 7 A 4.5068 7.2347 120.0631 51.3647 21.9016 176.1557 8 C 4.6726 8.4798 117.1869 57.0835 42.2770 173.3590 9 I 4.6541 7.6475 113.3387 59.9254 40.2964 174.5191 10 A 3.8266 9.7269 120.5809 53.3760 15.7519 178.7238 11 G 4.0199 8.4830 108.8727 46.5322 0.0000 174.7463 12 E 4.4457 7.8157 118.5522 56.6080 30.3067 176.4927 13 R 4.6820 8.9280 119.8883 54.2449 34.3942 174.7614 14 R 4.6769 8.2265 121.6800 56.3773 30.6564 175.4978 15 Y 4.7966 9.3562 121.9722 58.0908 40.0334 175.2237 *17 T 4.5408 7.8116 108.8798 61.9169 70.4027 173.6102 18 C 5.2240 9.2955 118.5807 55.2503 44.8190 173.2479 19 I 5.3427 8.1373 120.9464 59.9721 39.8609 174.6269 20 Y 4.8165 9.3700 125.8791 57.9722 41.9455 174.1810 21 Q 3.3601 9.5985 124.3524 56.9189 26.3730 173.9932 22 G 4.0142 8.5696 102.2360 46.4590 0.0000 174.2917 23 R 4.6971 7.9459 116.9197 53.6811 33.7794 174.0200 24 L 5.0624 8.3497 122.0650 54.2624 43.0356 175.7734 25 W 5.0152 9.7525 125.7429 54.7677 32.8069 174.7860 26 A 4.6988 9.1519 124.7606 51.6019 20.0346 176.4528 27 F 5.0542 8.9595 124.0092 57.3201 40.8315 175.0062 28 C 5.5427 8.6664 124.2082 55.4167 43.9339 173.8186 29 C 4.5134 9.3174 119.1174 57.3082 42.2398 173.9540 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 C 8.45 4.77 0.00 2.69 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 0.00 0.00 0.00 2 Y 8.07 4.61 0.00 2.85 2.74 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 0.00 0.00 0.00 3 C 9.05 5.14 0.00 2.45 2.92 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 4 R 9.77 5.33 0.00 1.80 1.90 0.00 3.16 0.00 0.00 3.28 7.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.86 1.98 0.00 5 I 8.27 4.93 1.23 0.00 0.00 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.03 -0.36 0.64 0.00 0.00 6 P 0.00 4.35 0.00 2.13 2.09 0.00 3.78 0.00 0.00 3.61 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.92 1.91 0.00 7 A 7.23 4.51 1.23 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 0.00 0.00 8 C 8.48 4.67 0.00 2.98 3.04 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 9 I 7.65 4.65 1.88 0.00 0.00 0.88 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 0.92 0.93 0.00 0.00 10 A 9.73 3.83 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 11 G 8.48 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 12 E 7.82 4.45 0.00 2.00 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 2.36 2.39 0.00 13 R 8.93 4.68 0.00 1.61 1.40 0.00 3.14 0.00 0.00 2.98 7.23 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.47 1.54 0.00 14 R 8.23 4.68 0.00 1.79 1.74 0.00 3.24 0.00 0.00 3.26 7.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.64 1.85 0.00 15 Y 9.36 4.80 0.00 3.10 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 *17 T 7.81 4.54 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 1.28 0.00 0.00 18 C 9.30 5.22 0.00 2.76 2.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 I 8.14 5.34 1.93 0.00 0.00 0.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.33 0.69 1.00 0.00 0.00 20 Y 9.37 4.82 0.00 2.56 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 0.00 0.00 0.00 0.00 21 Q 9.60 3.36 0.00 2.19 2.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.46 6.48 0.00 0.00 0.00 0.00 0.00 1.16 1.68 0.00 22 G 8.57 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 0.00 0.00 0.00 23 R 7.95 4.70 0.00 1.85 1.59 0.00 3.25 0.00 0.00 3.05 7.38 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.77 1.56 0.00 24 L 8.35 5.06 0.00 1.68 1.58 1.05 1.01 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 25 W 9.75 5.02 0.00 3.27 3.31 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 26 A 9.15 4.70 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 27 F 8.96 5.05 0.00 3.20 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 C 8.67 5.54 0.00 3.02 3.05 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 0.00 0.00 0.00 29 C 9.32 4.51 0.00 2.82 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 * Residues marked with a * may have inaccurate shift predictions.