NMR-STAR input supported by PECAN

Input

The format for  input supported by PECAN is shown below.  The input format is the portion of the NMR-STAR file format that describes the chemical shift information.  
 

 Please do not remove the words:
   _Chem_shift_ambiguity_code, stop_
The example below illustrates the format.
   ...........................................................
   _Chem_shift_ambiguity_code
   4    2   LYS  HG2   H    1.61  .  2
   5    2   LYS  HD2   H    1.40  .  2
   6    2   LYS  HE2   H    2.91  .  2
   stop_
   ...................

 

First sequence number must be 1 .

Please make sure you have the atom type column which is usually missed!