NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  -1    S  4.3942 8.3349 115.2916 58.6370 63.5298 172.3901
  0     H  4.5716 8.4239 117.2937 53.8978 30.4919 173.1988
  1     M  4.3211 8.6400 122.3847 55.2568 33.5900 176.4702
  2     A  4.2058 8.2339 124.0442 52.6256 19.4053 175.9583

  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    S  8.33 4.39 0.00 3.86 3.90 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  0     H  8.42 4.57 0.00 3.22 3.24 0.00 5.94 0.00 0.00 0.00 0.00 6.84 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  1     M  8.64 4.32 0.00 2.01 1.99 0.00 0.00 0.00 0.00 0.00 2.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2.57 2.52 0.00 
  2     A  8.23 4.21 1.19 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 0.00 0.00 0.00 0.00 0.00 0.00