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!