NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- -3 S 4.3377 8.4345 115.4128 57.9047 65.3623 173.8458 -2 R 4.0511 7.6393 121.3964 53.3778 29.9134 177.3841 -1 G 3.9126 8.7998 112.8705 44.4987 0.0000 172.1292 0 G 4.0962 8.3155 107.7186 43.3607 0.0000 172.5577 1 A 4.4921 8.3286 125.0466 50.5964 20.6928 177.6636 2 S 4.4784 8.3780 116.6005 57.1199 62.1209 173.9837 3 Q 3.6745 8.2767 122.9222 56.0874 28.7257 177.1481 4 Y 4.6249 8.5188 124.4942 56.1319 38.4613 174.8355 5 R 4.1221 8.5640 127.6346 54.9603 30.8654 174.9612 6 P 4.2767 0.0000 0.0000 62.1354 32.4371 177.6248 7 S 4.4219 8.1493 118.0028 57.9152 64.5216 174.1052 8 Q 4.1319 8.5890 118.8510 56.8980 28.4180 175.9792 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 -3 S 8.43 4.34 0.00 3.99 3.99 0.00 0.00 0.00 0.00 0.00 0.00 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 R 7.64 4.05 0.00 1.93 1.77 0.00 3.27 0.00 0.00 3.23 7.32 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.53 1.26 0.00 -1 G 8.80 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 0 G 8.32 4.10 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 0.00 0.00 0.00 1 A 8.33 4.49 1.25 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 0.00 0.00 2 S 8.38 4.48 0.00 3.87 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 3 Q 8.28 3.67 0.00 2.08 2.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7.29 6.99 0.00 0.00 0.00 0.00 0.00 2.40 2.42 0.00 4 Y 8.52 4.62 0.00 2.77 2.86 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 R 8.56 4.12 0.00 1.85 1.85 0.00 3.44 0.00 0.00 3.31 7.33 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.69 1.58 0.00 6 P 0.00 4.28 0.00 2.09 1.93 0.00 3.72 0.00 0.00 3.73 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.93 1.89 0.00 7 S 8.15 4.42 0.00 3.98 3.94 0.00 0.00 0.00 0.00 0.00 0.00 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 Q 8.59 4.13 0.00 2.05 2.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6.84 6.68 0.00 0.00 0.00 0.00 0.00 2.35 2.34 0.00