data_bmse000245

#######################
#  Entry information  #
#######################

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000245
   _Entry.Title                         glycolate
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000245
   _Entry.BMRB_internal_directory_name  glycolate

   loop_
      _Entry_author.Ordinal
      _Entry_author.Given_name
      _Entry_author.Family_name
      _Entry_author.Middle_initials
      _Entry_author.Entry_ID

     1   Qiu      Cui        ?    bmse000245    
     2   Ian      Lewis      ?    bmse000245    
     3   Gareth   Westler    ?    bmse000245    
     4   Mark     Anderson   E.   bmse000245    
     5   John     Markley    L.   bmse000245    

   stop_

   loop_
      _Entry_src.ID
      _Entry_src.Project_name
      _Entry_src.Organization_full_name
      _Entry_src.Organization_initials
      _Entry_src.Entry_ID

     1   metabolomics   'Madison Metabolomics Consortium'   MMC   bmse000245    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000245    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   2   bmse000245    
     '1H chemical shifts'    2   bmse000245    

   stop_

   loop_
      _Release.Release_number
      _Release.Date
      _Release.Submission_date
      _Release.Type
      _Release.Author
      _Release.Detail
      _Release.Entry_ID

     1    2006-02-23   2006-02-23   original   BMRB     'Original spectra from MMC'                                                            bmse000245    
     2    2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000245    
     3    2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000245    
     4    2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000245    
     5    2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000245    
     6    2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000245    
     7    2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000245    
     8    2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000245    
     9    2008-11-11   2006-02-23   update     BMRB     'corrected experiment IDs for some spectral peak lists'                                bmse000245    
     10   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000245    
     11   2010-11-09   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000245    
     12   2010-11-30   2006-02-23   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000245    
     13   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000245    
     14   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000245    
     15   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000245    
     16   2011-09-21   2006-02-23   update     BMRB     'Added base dir to data file path'                                                     bmse000245    
     17   2011-12-08   2006-02-23   update     BMRB     'Changing chemcomp name from Sodium glycolate for database consistency'                bmse000245    
     18   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000245    
     19   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85165053 to database loop'                                          bmse000245    
     20   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000245    
     21   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000245    
     22   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000245    

   stop_

save_

###############
#  Citations  #
###############

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000245
   _Citation.ID            1
   _Citation.Class         'reference citation'
   _Citation.PubMed_ID     17170002
   _Citation.Title         'Database resources of the National Center for Biotechnology Information.'
   _Citation.Status        published
   _Citation.Type          internet
   _Citation.WWW_URL       http://pubchem.ncbi.nlm.nih.gov/
   _Citation.Year          2006

   loop_
      _Citation_author.Ordinal
      _Citation_author.Given_name
      _Citation_author.Family_name
      _Citation_author.First_initial
      _Citation_author.Middle_initials
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

     1    D.   Wheeler      D.   L.   bmse000245   1    
     2    T.   Barrett      T.   ?    bmse000245   1    
     3    D.   Benson       D.   A.   bmse000245   1    
     4    S.   Bryant       S.   H.   bmse000245   1    
     5    K.   Canese       K.   ?    bmse000245   1    
     6    V.   Chetvenin    V.   ?    bmse000245   1    
     7    D.   Church       D.   M.   bmse000245   1    
     8    M.   DiCuccio     M.   ?    bmse000245   1    
     9    R.   Edgar        R.   ?    bmse000245   1    
     10   S.   Federhen     S.   ?    bmse000245   1    
     11   L.   Geer         L.   Y.   bmse000245   1    
     12   W.   Helmberg     W.   ?    bmse000245   1    
     13   Y.   Kapustin     Y.   ?    bmse000245   1    
     14   D.   Kenton       D.   L.   bmse000245   1    
     15   O.   Khovayko     O.   ?    bmse000245   1    
     16   D.   Lipman       D.   J.   bmse000245   1    
     17   T.   Madden       T.   L.   bmse000245   1    
     18   D.   Maglott      D.   R.   bmse000245   1    
     19   J.   Ostell       J.   ?    bmse000245   1    
     20   K.   Pruitt       K.   D.   bmse000245   1    
     21   G.   Schuler      G.   D.   bmse000245   1    
     22   L.   Schriml      L.   M.   bmse000245   1    
     23   E.   Sequeira     E.   ?    bmse000245   1    
     24   S.   Sherry       S.   T.   bmse000245   1    
     25   K.   Sirotkin     K.   ?    bmse000245   1    
     26   A.   Souvorov     A.   ?    bmse000245   1    
     27   G.   Starchenko   G.   ?    bmse000245   1    
     28   T.   Suzek        T.   O.   bmse000245   1    
     29   R.   Tatusov      R.   ?    bmse000245   1    
     30   T.   Tatusova     T.   A.   bmse000245   1    
     31   L.   Bagner       L.   ?    bmse000245   1    
     32   E.   Yaschenko    E.   ?    bmse000245   1    

   stop_

save_

#############################################
#  Molecular system (assembly) description  #
#############################################

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000245
   _Assembly.ID                    1
   _Assembly.Name                  Glycolate
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not reported'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   glycolate   1   $glycolate   yes   native   no   no   bmse000245   1    

   stop_

save_

    ####################################
    #  Biological polymers and ligands #
    ####################################

save_glycolate
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     glycolate
   _Entity.Entry_ID                         bmse000245
   _Entity.ID                               1
   _Entity.Name                             'Sodium glycolate'
   _Entity.Type                             non-polymer
   _Entity.Ambiguous_conformational_states  no
   _Entity.Ambiguous_chem_comp_sites        no
   _Entity.Nstd_monomer                     no
   _Entity.Nstd_chirality                   no
   _Entity.Nstd_linkage                     no
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not reported'

   loop_
      _Entity_comp_index.ID
      _Entity_comp_index.Comp_ID
      _Entity_comp_index.Comp_label
      _Entity_comp_index.Entry_ID
      _Entity_comp_index.Entity_ID

     1   1   $chem_comp_1   bmse000245   1    

   stop_

save_

    ####################
    #  Natural source  #
    ####################

save_natural_source
   _Entity_natural_src_list.Sf_category   natural_source
   _Entity_natural_src_list.Sf_framecode  natural_source
   _Entity_natural_src_list.Entry_ID      bmse000245
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $glycolate   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000245   1    

   stop_

save_

    #########################
    #  Experimental source  #
    #########################

save_experimental_source
   _Entity_experimental_src_list.Sf_category   experimental_source
   _Entity_experimental_src_list.Sf_framecode  experimental_source
   _Entity_experimental_src_list.Entry_ID      bmse000245
   _Entity_experimental_src_list.ID            1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

     1   1   $glycolate   'chemical synthesis'   bmse000245   1    

   stop_

save_

    #################################
    #  Polymer residues and ligands #
    #################################

save_chem_comp_1
   _Chem_comp.Sf_category                      chem_comp
   _Chem_comp.Sf_framecode                     chem_comp_1
   _Chem_comp.Entry_ID                         bmse000245
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             Glycolate
   _Chem_comp.Type                             non-polymer
   _Chem_comp.InChI_code                       InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         no
   _Chem_comp.Formula                          'C2 H4 O3'
   _Chem_comp.Formula_weight                   76.0513600000
   _Chem_comp.Formula_mono_iso_wt_nat          76.0160439947
   _Chem_comp.Formula_mono_iso_wt_13C          78.0227536703
   _Chem_comp.Formula_mono_iso_wt_15N          76.0160439947
   _Chem_comp.Formula_mono_iso_wt_13C_15N      78.0227536703
   _Chem_comp.Image_file_name                  bmse000245.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000245.mol
   _Chem_comp.Struct_file_format               mol

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

     'HYDROXYACETIC ACID'               synonym   bmse000245   1    
     '2-Hydroxyacetic acid'             synonym   bmse000245   1    
     'Hydroxyethanoic acid'             synonym   bmse000245   1    
     Glycolate                          synonym   bmse000245   1    
     'Kyselina glykolova [Czech]'       synonym   bmse000245   1    
     'Acetic acid, hydroxy-'            synonym   bmse000245   1    
     'Kyselina hydroxyoctova [Czech]'   synonym   bmse000245   1    
     'Glycolic acid'                    synonym   bmse000245   1    
     'Hydroxyacetic acid'               synonym   bmse000245   1    
     'Glycollic acid'                   synonym   bmse000245   1    

   stop_

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

     InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)   INCHI   na       na      bmse000245   1    
     InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)   INCHI   ALATIS   3.003   bmse000245   1    

   stop_

   loop_
      _Chem_comp_systematic_name.Name
      _Chem_comp_systematic_name.Naming_system
      _Chem_comp_systematic_name.Entry_ID
      _Chem_comp_systematic_name.Comp_ID

     '2-hydroxyacetic acid'     IUPAC               bmse000245   1    
     '2-hydroxyacetic acid'     IUPAC_TRADITIONAL   bmse000245   1    
     '2-hydroxyacetic acid'     IUPAC_CAS           bmse000245   1    
     '2-hydroxyacetic acid'     IUPAC_OPENEYE       bmse000245   1    
     '2-hydroxyethanoic acid'   IUPAC_SYSTEMATIC    bmse000245   1    

   stop_

   loop_
      _Chem_comp_SMILES.Type
      _Chem_comp_SMILES.String
      _Chem_comp_SMILES.Entry_ID
      _Chem_comp_SMILES.Comp_ID

     isomeric    C(C(=O)O)O   bmse000245   1    
     canonical   C(C(=O)O)O   bmse000245   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     C1   C   4.2690   0.7500    1   bmse000245   1    
     C2   C   3.4030   0.2500    2   bmse000245   1    
     O3   O   5.1350   0.2500    3   bmse000245   1    
     O4   O   3.4030   -0.7500   4   bmse000245   1    
     O5   O   2.5369   0.7500    5   bmse000245   1    
     H6   H   4.6675   1.2249    6   bmse000245   1    
     H7   H   3.8705   1.2249    7   bmse000245   1    
     H8   H   5.6719   0.5600    8   bmse000245   1    
     H9   H   2.0000   0.4400    9   bmse000245   1    

   stop_

   loop_
      _Atom_nomenclature.Atom_ID
      _Atom_nomenclature.Atom_name
      _Atom_nomenclature.Naming_system
      _Atom_nomenclature.Entry_ID
      _Atom_nomenclature.Comp_ID

     C1   C1   BMRB     bmse000245   1    
     C2   C2   BMRB     bmse000245   1    
     O3   O3   BMRB     bmse000245   1    
     O4   O4   BMRB     bmse000245   1    
     O5   O5   BMRB     bmse000245   1    
     H6   H6   BMRB     bmse000245   1    
     H7   H7   BMRB     bmse000245   1    
     H8   H8   BMRB     bmse000245   1    
     H9   H9   BMRB     bmse000245   1    
     C1   C1   ALATIS   bmse000245   1    
     C2   C2   ALATIS   bmse000245   1    
     O3   O3   ALATIS   bmse000245   1    
     O4   O4   ALATIS   bmse000245   1    
     O5   O5   ALATIS   bmse000245   1    
     H6   H6   ALATIS   bmse000245   1    
     H7   H7   ALATIS   bmse000245   1    
     H8   H8   ALATIS   bmse000245   1    
     H9   H9   ALATIS   bmse000245   1    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1   covalent   SING   C1   C2   bmse000245   1    
     2   covalent   SING   C1   O3   bmse000245   1    
     3   covalent   SING   C1   H6   bmse000245   1    
     4   covalent   SING   C1   H7   bmse000245   1    
     5   covalent   DOUB   C2   O4   bmse000245   1    
     6   covalent   SING   C2   O5   bmse000245   1    
     7   covalent   SING   O3   H8   bmse000245   1    
     8   covalent   SING   O5   H9   bmse000245   1    

   stop_

   loop_
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     no   PubChem                          85165053        sid                    Glycolate   'matching entry'   bmse000245   1    
     no   PubChem                          149551          sid                    Glycolate   'matching entry'   bmse000245   1    
     no   PubChem                          757             cid                    Glycolate   'matching entry'   bmse000245   1    
     no   PubChem                          3460            sid                    Glycolate   'matching entry'   bmse000245   1    
     no   KEGG                             C00160          'compound ID'          Glycolate   'matching entry'   bmse000245   1    
     no   'CAS Registry'                   1932-50-9       'registry number'      Glycolate   'matching entry'   bmse000245   1    
     no   'CAS Registry'                   25904-89-6      'registry number'      Glycolate   'matching entry'   bmse000245   1    
     no   'CAS Registry'                   2836-32-0       'registry number'      Glycolate   'matching entry'   bmse000245   1    
     no   'CAS Registry'                   35249-89-9      'registry number'      Glycolate   'matching entry'   bmse000245   1    
     no   'CAS Registry'                   39663-84-8      'registry number'      Glycolate   'matching entry'   bmse000245   1    
     no   'CAS Registry'                   79-14-1         'registry number'      Glycolate   'matching entry'   bmse000245   1    
     no   CHEBI                            29805           ?                      Glycolate   'matching entry'   bmse000245   1    
     no   NSC                              166             ?                      Glycolate   'matching entry'   bmse000245   1    
     no   EINECS                           201-180-5       ?                      Glycolate   'matching entry'   bmse000245   1    
     no   'Beilstein Handbook Reference'   4-03-00-00571   ?                      Glycolate   'matching entry'   bmse000245   1    
     no   HSDB                             5227            ?                      Glycolate   'matching entry'   bmse000245   1    
     no   PDB                              GOA             'Chemical Component'   Glycolate   'matching entry'   bmse000245   1    

   stop_

   loop_
      _Chem_comp_citation.Citation_ID
      _Chem_comp_citation.Citation_label
      _Chem_comp_citation.Entry_ID
      _Chem_comp_citation.Comp_ID

     1   $citation_1   bmse000245   1    

   stop_

save_

#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000245
   _Sample.ID            1
   _Sample.Type          solution

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_units
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

     1   Glycolate            'natural abundance'   1   $glycolate   Solute      100   mM   Acros   'Sodium glycolate'   351570250   bmse000245   1    
     2   D2O                  ?                     1   ?            Solvent     100   %    ?       ?                    ?           bmse000245   1    
     3   'sodium phosphate'   ?                     1   ?            Buffer      50    mM   ?       ?                    ?           bmse000245   1    
     4   'sodium azide'       ?                     1   ?            Cytocide    500   uM   ?       ?                    ?           bmse000245   1    
     5   DSS                  ?                     1   ?            Reference   500   uM   ?       ?                    ?           bmse000245   1    

   stop_

save_

#######################
#  Sample conditions  #
#######################

save_sample_conditions_1
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_1
   _Sample_condition_list.Entry_ID      bmse000245
   _Sample_condition_list.ID            1

   loop_
      _Sample_condition_variable.Type
      _Sample_condition_variable.Val
      _Sample_condition_variable.Val_units
      _Sample_condition_variable.Entry_ID
      _Sample_condition_variable.Sample_condition_list_ID

     pH            7.4   pH   bmse000245   1    
     temperature   298   K    bmse000245   1    

   stop_

save_

############################
#  Computer software used  #
############################

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000245
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000245   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000245   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000245
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000245   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000245   2    
     Processing        bmse000245   2    
     'Data analysis'   bmse000245   2    
     'Peak picking'    bmse000245   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000245
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000245   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000245   3    
     'Peak picking'    bmse000245   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000245
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000245   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000245   4    
     'Peak picking'    bmse000245   4    

   stop_

save_

#########################
#  Experimental detail  #
#########################

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000245
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  400

save_

    #############################
    #  NMR applied experiments  #
    #############################

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000245
   _Experiment_list.ID            1

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000245   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000245   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000245   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000245   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000245   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000245   1    

   stop_

   loop_
      _Experiment_file.Experiment_ID
      _Experiment_file.Name
      _Experiment_file.Type
      _Experiment_file.Directory_path
      _Experiment_file.Details
      _Experiment_file.Entry_ID
      _Experiment_file.Experiment_list_ID

     1   1H                 text/directory   nmr/set01/              'NMR experiment directory'   bmse000245   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000245   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000245   1    
     2   HH_TOCSY           text/directory   nmr/set01/              'NMR experiment directory'   bmse000245   1    
     2   HH_TOCSY.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000245   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000245   1    
     3   13C                text/directory   nmr/set01/              'NMR experiment directory'   bmse000245   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000245   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000245   1    
     4   DEPT_90            text/directory   nmr/set01/              'NMR experiment directory'   bmse000245   1    
     5   DEPT_135           text/directory   nmr/set01/              'NMR experiment directory'   bmse000245   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000245   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000245   1    
     6   1H_13C_HSQC        text/directory   nmr/set01/              'NMR experiment directory'   bmse000245   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000245   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000245   1    

   stop_

save_

####################
#  NMR parameters  #
####################

    ##############################
    #  Assigned chemical shifts  #
    ##############################

	################################
	#  Chemical shift referencing  #
	################################

save_chem_shift_reference
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference
   _Chem_shift_reference.Entry_ID      bmse000245
   _Chem_shift_reference.ID            1

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    DSS   'methyl protons'   ppm   0.00   internal   direct     1.000000000   bmse000245   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000245   1    

   stop_

save_

     ###################################
     #  Assigned chemical shift lists  #
     ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     bmse000245
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference

   loop_
      _Chem_shift_experiment.Experiment_ID
      _Chem_shift_experiment.Experiment_name
      _Chem_shift_experiment.Sample_ID
      _Chem_shift_experiment.Sample_label
      _Chem_shift_experiment.Entry_ID
      _Chem_shift_experiment.Assigned_chem_shift_list_ID

     1   '1D 1H'              1   $sample_1   bmse000245   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000245   1    
     3   '1D 13C'             1   $sample_1   bmse000245   1    
     4   '1D DEPT90'          1   $sample_1   bmse000245   1    
     5   '1D DEPT135'         1   $sample_1   bmse000245   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000245   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000245   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1   1   1   1   C1   C   13   63.909    1   C1   bmse000245   1    
     2   1   1   1   C2   C   13   182.655   1   C2   bmse000245   1    
     3   1   1   1   H6   H   1    3.928     1   H6   bmse000245   1    
     4   1   1   1   H7   H   1    3.928     1   H7   bmse000245   1    

   stop_

save_

    #########################
    #  Spectral peak lists  #
    #########################

save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H
   _Spectral_peak_list.Entry_ID                       bmse000245
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1   'Full H'   4807.69230769231   bmse000245   1    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_2   bmse000245   1    
     2   $software_4   bmse000245   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000245   1    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   3.928   s   bmse000245   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   3.928   1   1   1   H6   bmse000245   1    
     1   1   3.928   1   1   1   H7   bmse000245   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000245   1    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   26.745   Height   bmse000245   1    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   3.927   bmse000245   1    

   stop_

save_

save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_13C
   _Spectral_peak_list.Entry_ID                       bmse000245
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   25062.656641604   bmse000245   2    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_2   bmse000245   2    
     2   $software_4   bmse000245   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000245   2    
     2   bmse000245   2    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   182.655   s   bmse000245   2    
     2   1   63.909    ?   bmse000245   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   182.655   1   1   1   C2   bmse000245   2    
     2   1   63.909    1   1   1   C1   bmse000245   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse000245   2    
     2   bmse000245   2    

   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

     1   42.188    Height   bmse000245   2    
     2   109.252   Height   bmse000245   2    

   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

     1   1   182.686   bmse000245   2    
     2   1   63.930    bmse000245   2    

   stop_

save_

save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                       bmse000245
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   C   13   'Full C'   17123.2876712329   bmse000245   3    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     2   $software_2   bmse000245   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000245   3    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Phase_val
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   63.913   negative   s   bmse000245   3    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   63.913   1   1   1   C1   bmse000245   3    

   stop_

save_

save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000245
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Sweep_width
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

     1   H   1    'Full H'   4807.69230769231   bmse000245   4    
     2   C   13   'Full C'   2213.61372440509   bmse000245   4    

   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

     1   $software_1   bmse000245   4    
     3   $software_3   bmse000245   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Details
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   '1 bond'   bmse000245   4    

   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

     1   1   3.932    bmse000245   4    
     1   2   63.898   bmse000245   4    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   3.932    1   1   1   H6   bmse000245   4    
     1   1   3.932    1   1   1   H7   bmse000245   4    
     1   2   63.898   1   1   1   C1   bmse000245   4    

   stop_

save_
