NUM RES HA H N CA CB C --- --- ------ ------ -------- ------- ------- -------- 500 I 3.9527 8.1245 121.4506 61.0096 37.6923 174.9035 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 500 I 8.12 3.95 1.87 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 1.27 1.06 0.91 0.00 0.00