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Removed duplicate text.
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smelandr committed Jan 11, 2017
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]
>>>



>>> starfile.chem_shifts_by_residue()
[OrderedDict([
('1', OrderedDict([('AA3Code', 'MET'),
('Seq_ID', '1'),
('H', '8.55'),
('HA', '4.548'),
('HB2', '1.994'),
('HB3', '2.118'),
('CA', '55.489'),
('CB', '32.848'),
('N', '122.221')])),
('2', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '2'),
('H', '8.225'),
('HA', '4.420'),
('HB2', '3.805'),
('HB3', '3.857'),
('CA', '58.593'),
('CB', '64.057'),
('N', '117.197')])),
('3', OrderedDict([('AA3Code', 'GLU'),
('Seq_ID', '3'),
('H', '8.002'),
('HA', '4.848'),
('HB2', '1.852'),
('HB3', '1.963'),
('HG2', '1.981'),
('HG3', '2.191'),
('CA', '55.651'),
('CB', '32.952'),
('CG', '37.425'),
('N', '119.833')])), ...
...
]
>>>
>>> starfile.chem_shifts_by_residue(amino_acids=["SER"], atoms=["CA", "CB"])
[OrderedDict([
('2', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '2'),
('CA', '58.593'),
('CB', '64.057')])),
('8', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '8'),
('CA', '57.456'),
('CB', '64.863')])),
('9', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '9'),
('CA', '57.852'),
('CB', '67.332')])),
('34', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '34'),
('CA', '59.113'),
('CB', '66.248')])),
('46', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '46'),
('CA', '55.939'),
('CB', '66.829')])),
('95', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '95'),
('CA', '57.013'),
('CB', '66.501')])),
('108', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '108'),
('CA', '61.617'),
('CB', '62.493')]))])
]
>>>



>>> starfile.chem_shifts_by_residue()
[OrderedDict([
('1', OrderedDict([('AA3Code', 'MET'),
('Seq_ID', '1'),
('H', '8.55'),
('HA', '4.548'),
('HB2', '1.994'),
('HB3', '2.118'),
('CA', '55.489'),
('CB', '32.848'),
('N', '122.221')])),
('2', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '2'),
('H', '8.225'),
('HA', '4.420'),
('HB2', '3.805'),
('HB3', '3.857'),
('CA', '58.593'),
('CB', '64.057'),
('N', '117.197')])),
('3', OrderedDict([('AA3Code', 'GLU'),
('Seq_ID', '3'),
('H', '8.002'),
('HA', '4.848'),
('HB2', '1.852'),
('HB3', '1.963'),
('HG2', '1.981'),
('HG3', '2.191'),
('CA', '55.651'),
('CB', '32.952'),
('CG', '37.425'),
('N', '119.833')])), ...
...
]
>>>
>>> starfile.chem_shifts_by_residue(amino_acids=["SER"], atoms=["CA", "CB"])
[OrderedDict([
('2', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '2'),
('CA', '58.593'),
('CB', '64.057')])),
('8', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '8'),
('CA', '57.456'),
('CB', '64.863')])),
('9', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '9'),
('CA', '57.852'),
('CB', '67.332')])),
('34', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '34'),
('CA', '59.113'),
('CB', '66.248')])),
('46', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '46'),
('CA', '55.939'),
('CB', '66.829')])),
('95', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '95'),
('CA', '57.013'),
('CB', '66.501')])),
('108', OrderedDict([('AA3Code', 'SER'),
('Seq_ID', '108'),
('CA', '61.617'),
('CB', '62.493')]))])
]
>>>

Writing data from a StarFile object into a file
-----------------------------------------------
Data from :class:`~nmrstarlib.nmrstarlib.StarFile` can be written into file in original NMR-STAR format
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