NMR> shifts read foobar.ppmto read resonance assignments from the file foobar.ppm. Chemical shift information in the input file is free-format, organized by residue, one reside record per line. The first two fields of a residue record are the residue type (single letter residue code) and residue number, followed by chemical shifts (hydrogen, heavy atom), ordered by remoteness from the backbone Nitrogen. The number of fields is dependent on the residue type:
ALA | HN | N | HA | CA | HB# | CB | ||||||||||||
ARG | HN | N | HA | CA | HB1,2 | CB | HG1,2 | CG | HD1,2 | CD | ||||||||
ASN | HN | N | HA | CA | HB1,2 | CB | HD11,12 | ND1 | ||||||||||
ASP | HN | N | HA | CA | HB1,2 | CB | ||||||||||||
CYS | HN | N | HA | CA | HB1,2 | CB | ||||||||||||
GLN | HN | N | HA | CA | HB1,2 | CB | HG1,2 | CG | HE11,12 | NE1 | ||||||||
GLU | HN | N | HA | CA | HB1,2 | CB | HG1,2 | CG | ||||||||||
GLY | HN | N | HA1,2 | CA | ||||||||||||||
HIS | HN | N | HA | CA | HB1,2 | CB | HD2 | CD2 | HE1 | CE1 | ||||||||
ILE | HN | N | HA | CA | HB | CB | HG11,HG12 | CG1 | HD1# | CD1 | HG2# | CG2 | ||||||
LEU | HN | N | HA | CA | HB1,2 | CB | HG | CG | HD1#,2# | CD1,2 | HG2# | CG | ||||||
LYS | HN | N | HA | CA | HB1,2 | CB | HG1,2 | CG | HD1,2 | CD | HE1,2 | CE | ||||||
MET | HN | N | HA | CA | HB1,2 | CB | HG1,2 | CG | HE# | CE | ||||||||
PHE | HN | N | HA | CA | HB1,2 | CB | HD1,2 | CD1,2 | HE1,2 | CD1,2 | HZ | CZ | ||||||
PRO | HA | CA | HB1,2 | CB | HG1,2 | CG | HD1,2 | CD | ||||||||||
SER | HN | N | HA | CA | HA1,2 | CB | ||||||||||||
THR | HN | N | HA | CA | HB | CB | HG2# | CG | ||||||||||
TRP | HN | N | HA | CA | HB1,2 | CB | HD1 | CD1 | HE1 | NE1 | HZ2 | CZ2 | HH2 | CH2 | HZ3 | CZ3 | HE3 | CE3 |
TYR | HN | N | HA | CA | HB1,2 | CB | HD1,2 | CD1,2 | HE1,2 | CE | ||||||||
VAL | HN | N | HA | CA | HB | CB | HG1# | CG1 | HG2# | CG2 |
Notes: