BMRB heteronuclear relaxation records together with multiple spin types. -- February 23, 2009 - 16:40

Dear Eldon,

relax is now producing NMR-STAR dictionary files containing relaxation
data (one truncated example is attached), although these are obviously
far from complete.  I have a few questions as this does not work for
all molecule types.  For example if you have a protein or RNA system
and have collected both 15N and 13C R1 relaxation data.  Should these
go into 2 separate heteronucl_T1_relaxation saveframes?  Or if you are
studying a protein with 15N labelling and have data for both the
backbone amide and the Trp indole ring?  And is there more information
on how to construct the molecular entities other than at
http://www.bmrb.wisc.edu/deposit/mol_assembly/?

Also, for submission, should relax produce the full set of records for
this data, so for example all of:

    loop_
        _T1.ID
        _T1.Assembly_atom_ID
        _T1.Entity_assembly_ID
        _T1.Entity_ID
        _T1.Comp_index_ID
        _T1.Seq_ID
        _T1.Comp_ID
        _T1.Atom_ID
        _T1.Atom_type
        _T1.Atom_isotope_number
        _T1.Val
        _T1.Val_err
        _T1.Resonance_ID
        _T1.Auth_entity_assembly_ID
        _T1.Auth_seq_ID
        _T1.Auth_comp_ID
        _T1.Auth_atom_ID
        _T1.Entry_ID
        _T1.Heteronucl_T1_list_ID

for R1 data?  Or can a subset of these be filled out for submission?
And for missing entries, should this be represented as the character
'.' or '?', as both seem to be used in the file bmr15437_3.str.gz
(https://gna.org/task/?6438)?

Cheers,

Edward

Attachment: bmr.str
Description: application/vnd.pg.format