NUM RES   HA     H       N        CA      CB       C
 --- --- ------ ------ -------- ------- ------- --------
  1     S  4.5536 8.2348 114.7996 57.8003 63.8427 173.1621
  2     H  4.8616 7.8716 118.5023 51.9646 32.4139 173.7362
  3     F  4.5319 9.0329 117.3622 59.2109 38.8986 175.1561
  4     N  4.5053 6.3955 118.2760 51.5729 37.4603 174.1091
  5     E  4.6015 7.6316 114.5880 56.3636 32.5570 173.0034
  6     Y  4.5666 8.4037 120.5433 56.3457 39.9402 175.0782
  7     E  4.0375 8.0926 125.2109 56.3906 30.0870 175.7286

  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  8.23 4.55 0.00 3.86 4.01 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     H  7.87 4.86 0.00 3.17 3.22 0.00 5.81 0.00 0.00 0.00 0.00 6.57 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 
  3     F  9.03 4.53 0.00 3.20 3.19 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 
  4     N  6.40 4.51 0.00 2.50 1.50 0.00 0.00 6.76 7.54 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     E  7.63 4.60 0.00 2.04 1.87 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 2.37 2.29 0.00 
  6     Y  8.40 4.57 0.00 2.88 2.93 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 
  7     E  8.09 4.04 0.00 1.86 1.64 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 2.17 2.17 0.00