NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 1 C 4.7303 8.4393 118.1684 56.9152 41.7009 172.2517 2 S 4.6127 8.4314 114.4230 56.6268 64.8188 173.7158 3 C 4.8171 8.8878 123.0271 54.3443 40.8797 172.8420 4 K 4.2503 8.2218 121.4339 57.3656 31.8810 174.5650 5 D 4.8960 9.3230 124.5643 54.1257 39.8252 174.0290 6 M 5.0584 7.6014 116.4114 53.6216 36.3915 174.9115 7 T 4.7244 8.2985 110.0534 62.5639 69.4966 173.5292 8 D 4.7072 8.4652 113.7970 55.7218 42.6729 177.5247 9 K 3.7513 8.0175 118.6273 59.9032 32.3824 178.0770 10 E 3.7575 7.8552 118.2951 59.3892 29.4524 178.2125 11 C 3.9508 8.0029 117.9853 59.9552 42.4652 175.6482 12 L 3.7648 7.8614 120.3481 57.9203 41.0804 178.6247 13 Y 3.8883 7.2621 116.5095 59.0987 38.6052 176.5758 14 F 5.1388 7.1974 116.8928 58.8522 41.2231 176.9023 15 C 4.6421 8.2665 115.7113 57.6138 44.4716 173.7518 16 H 5.1395 8.5293 117.0357 55.1921 28.9396 174.9262 17 Q 4.4750 7.7926 113.8461 55.9183 29.1980 175.5814 18 D 4.8507 7.5456 117.4316 52.6990 38.7171 174.7617 19 V 3.9623 6.8524 115.4706 60.2971 34.0760 176.6095 20 I 4.5724 7.7316 123.8160 59.5766 38.1069 174.9686 21 W 4.6107 8.1829 121.7723 56.8127 28.2681 176.4998 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 8.44 4.73 0.00 2.95 3.13 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 0.00 0.00 0.00 0.00 2 S 8.43 4.61 0.00 4.01 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 3 C 8.89 4.82 0.00 2.95 3.17 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.22 4.25 0.00 1.69 1.74 0.00 1.74 0.00 0.00 1.64 0.00 0.00 2.91 0.00 0.00 3.06 0.00 0.00 0.00 0.00 1.33 1.39 7.81 5 D 9.32 4.90 0.00 2.73 3.10 0.00 0.00 0.00 0.00 0.00 0.00 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 M 7.60 5.06 0.00 2.14 2.04 0.00 0.00 0.00 0.00 0.00 2.43 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.55 2.64 0.00 7 T 8.30 4.72 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 1.23 0.00 0.00 8 D 8.47 4.71 0.00 2.73 2.66 0.00 0.00 0.00 0.00 0.00 0.00 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 K 8.02 3.75 0.00 1.70 1.82 0.00 1.76 0.00 0.00 1.64 0.00 0.00 2.93 0.00 0.00 2.99 0.00 0.00 0.00 0.00 1.40 1.48 7.81 10 E 7.86 3.76 0.00 1.99 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 0.00 2.30 2.50 0.00 11 C 8.00 3.95 0.00 3.14 3.25 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 12 L 7.86 3.76 0.00 1.79 1.65 0.93 0.77 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 13 Y 7.26 3.89 0.00 2.78 2.53 0.00 0.00 0.00 0.00 0.00 0.00 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 F 7.20 5.14 0.00 3.12 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 15 C 8.27 4.64 0.00 3.02 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 16 H 8.53 5.14 0.00 3.13 3.20 0.00 5.64 0.00 0.00 0.00 0.00 6.92 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 Q 7.79 4.47 0.00 1.85 1.94 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.55 6.94 0.00 0.00 0.00 0.00 0.00 2.25 2.19 0.00 18 D 7.55 4.85 0.00 2.79 2.75 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 0.00 0.00 0.00 0.00 19 V 6.85 3.96 0.83 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 0.00 0.00 -0.38 0.00 0.00 20 I 7.73 4.57 1.81 0.00 0.00 0.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.52 0.94 0.88 0.00 0.00 21 W 8.18 4.61 0.00 3.32 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