NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  -1    S  4.4261 8.3349 115.4207 58.4968 64.1175 172.9939
  0     H  4.6546 8.5406 121.7721 53.1199 31.4167 172.3696
  1     M  4.2700 8.6899 121.9081 55.7860 33.3540 176.5146
  2     A  4.1571 8.2423 123.6978 52.8465 19.1522 176.2134

  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 4.43 0.00 4.01 3.97 0.00 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  8.54 4.65 0.00 3.18 3.29 0.00 5.89 0.00 0.00 0.00 0.00 6.77 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  1     M  8.69 4.27 0.00 2.01 2.01 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 2.59 2.52 0.00 
  2     A  8.24 4.16 1.20 0.00 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