data_bmse000175

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000175
   _Entry.Title                         inosine_5_monophosphate
   _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/BMSE000175
   _Entry.BMRB_internal_directory_name  inosine_5_monophosphate

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

     1   Qiu         Cui        ?    bmse000175    
     2   Ian         Lewis      ?    bmse000175    
     3   Francisca   Jofre      ?    bmse000175    
     4   Mark        Anderson   E.   bmse000175    
     5   John        Markley    L.   bmse000175    

   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   bmse000175    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000175    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   10   bmse000175    
     '1H chemical shifts'    8    bmse000175    

   stop_

   loop_
      _Release.Release_number
      _Release.Format_type
      _Release.Format_version
      _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'                                                            bmse000175    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000175    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000175    
     4    .   .   2007-10-24   2006-02-23   update     Author   'Transitions and assignments provided by Francisca Jofre'                              bmse000175    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000175    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000175    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000175    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000175    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000175    
     10   .   .   2010-11-09   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000175    
     11   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000175    
     12   .   .   2011-01-31   2006-02-23   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000175    
     13   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000175    
     14   .   .   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000175    
     15   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000175    
     16   .   .   2011-09-21   2006-02-23   update     BMRB     'Added base dir to data file path'                                                     bmse000175    
     17   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000175    
     18   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164998 to database loop'                                          bmse000175    
     19   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000175    
     20   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000175    
     21   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000175    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000175
   _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.   bmse000175   1    
     2    T.   Barrett      T.   ?    bmse000175   1    
     3    D.   Benson       D.   A.   bmse000175   1    
     4    S.   Bryant       S.   H.   bmse000175   1    
     5    K.   Canese       K.   ?    bmse000175   1    
     6    V.   Chetvenin    V.   ?    bmse000175   1    
     7    D.   Church       D.   M.   bmse000175   1    
     8    M.   DiCuccio     M.   ?    bmse000175   1    
     9    R.   Edgar        R.   ?    bmse000175   1    
     10   S.   Federhen     S.   ?    bmse000175   1    
     11   L.   Geer         L.   Y.   bmse000175   1    
     12   W.   Helmberg     W.   ?    bmse000175   1    
     13   Y.   Kapustin     Y.   ?    bmse000175   1    
     14   D.   Kenton       D.   L.   bmse000175   1    
     15   O.   Khovayko     O.   ?    bmse000175   1    
     16   D.   Lipman       D.   J.   bmse000175   1    
     17   T.   Madden       T.   L.   bmse000175   1    
     18   D.   Maglott      D.   R.   bmse000175   1    
     19   J.   Ostell       J.   ?    bmse000175   1    
     20   K.   Pruitt       K.   D.   bmse000175   1    
     21   G.   Schuler      G.   D.   bmse000175   1    
     22   L.   Schriml      L.   M.   bmse000175   1    
     23   E.   Sequeira     E.   ?    bmse000175   1    
     24   S.   Sherry       S.   T.   bmse000175   1    
     25   K.   Sirotkin     K.   ?    bmse000175   1    
     26   A.   Souvorov     A.   ?    bmse000175   1    
     27   G.   Starchenko   G.   ?    bmse000175   1    
     28   T.   Suzek        T.   O.   bmse000175   1    
     29   R.   Tatusov      R.   ?    bmse000175   1    
     30   T.   Tatusova     T.   A.   bmse000175   1    
     31   L.   Bagner       L.   ?    bmse000175   1    
     32   E.   Yaschenko    E.   ?    bmse000175   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000175
   _Assembly.ID                    1
   _Assembly.Name                  "Inosine 5'-monophosphate"
   _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   inosine_5_monophosphate   1   $inosine_5_monophosphate   yes   native   no   no   bmse000175   1    

   stop_

save_

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

save_inosine_5_monophosphate
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     inosine_5_monophosphate
   _Entity.Entry_ID                         bmse000175
   _Entity.ID                               1
   _Entity.Name                             "Inosine 5'-monophosphate"
   _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   bmse000175   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      bmse000175
   _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   $inosine_5_monophosphate   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000175   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      bmse000175
   _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   $inosine_5_monophosphate   'chemical synthesis'   bmse000175   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                     bmse000175
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         "Inosine 5'-monophosphate"
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C10 H13 N4 O8 P'
   _Chem_comp.Formula_weight               348.2059810000
   _Chem_comp.Formula_mono_iso_wt_nat      348.047099925
   _Chem_comp.Formula_mono_iso_wt_13C      358.080648303
   _Chem_comp.Formula_mono_iso_wt_15N      352.035239498
   _Chem_comp.Formula_mono_iso_wt_13C_15N  362.0687878757
   _Chem_comp.Image_file_name              bmse000175.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000175.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

     "5'-INOSINIC ACID"                 synonym   bmse000175   1    
     'Inosine monophosphate'            synonym   bmse000175   1    
     IMP                                synonym   bmse000175   1    
     "Inosine 5'-monophosphate"         synonym   bmse000175   1    
     'Inosinic acid'                    synonym   bmse000175   1    
     5'-Inosinate                       synonym   bmse000175   1    
     "5'-Inosine monophosphate"         synonym   bmse000175   1    
     5'-IMP                             synonym   bmse000175   1    
     "Inosine-5'-monophosphoric acid"   synonym   bmse000175   1    
     "Inosine 5'-phosphate"             synonym   bmse000175   1    
     "5'-Inosinic acid"                 synonym   bmse000175   1    
     "Inosine 5'-Monophosphoric acid"   synonym   bmse000175   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/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
;
INCHI   na       na      bmse000175   1    
     InChI=1S/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1    INCHI   ALATIS   3.003   bmse000175   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

     '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid'            IUPAC               bmse000175   1    
     '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid'   IUPAC_TRADITIONAL   bmse000175   1    
     '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid'   IUPAC_CAS           bmse000175   1    
     '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)tetrahydrofuran-2-yl]methoxyphosphonic acid'   IUPAC_OPENEYE       bmse000175   1    
     '[(2R,3R,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methoxyphosphonic acid'            IUPAC_SYSTEMATIC    bmse000175   1    

   stop_

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

     isomeric    C1=NC(=O)C2=C(N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O   bmse000175   1    
     canonical   C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O                     bmse000175   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

     C2    C   2.0000   -2.2150   1    bmse000175   1    
     C3    C   5.2619   -2.7150   2    bmse000175   1    
     C1    C   4.6844   1.6098    3    bmse000175   1    
     C5    C   3.7321   -3.2150   4    bmse000175   1    
     C8    C   3.7321   -2.2150   5    bmse000175   1    
     C9    C   2.8660   -3.7150   6    bmse000175   1    
     C4    C   4.9917   0.6582    7    bmse000175   1    
     C6    C   5.9423   0.3476    8    bmse000175   1    
     C7    C   5.9405   -0.6524   9    bmse000175   1    
     C10   C   4.9889   -0.9598   10   bmse000175   1    
     N11   N   2.8660   -1.7150   11   bmse000175   1    
     N12   N   2.0000   -3.2150   12   bmse000175   1    
     N13   N   4.6783   -3.5198   13   bmse000175   1    
     N14   N   4.6783   -1.9103   14   bmse000175   1    
     O15   O   6.7523   0.9340    15   bmse000175   1    
     O16   O   6.7485   -1.2416   16   bmse000175   1    
     O18   O   4.7400   4.2550    17   bmse000175   1    
     O19   O   5.9990   3.6108    18   bmse000175   1    
     O17   O   2.8660   -4.7150   19   bmse000175   1    
     O20   O   4.0958   2.9960    20   bmse000175   1    
     O22   O   4.4025   -0.1497   21   bmse000175   1    
     O21   O   5.3548   2.3518    22   bmse000175   1    
     P23   P   5.0474   3.3034    23   bmse000175   1    
     H26   H   1.4631   -1.9050   24   bmse000175   1    
     H27   H   5.8819   -2.7150   25   bmse000175   1    
     H24   H   4.3035   2.0991    26   bmse000175   1    
     H25   H   4.1364   1.3197    27   bmse000175   1    
     H28   H   4.3795   0.7563    28   bmse000175   1    
     H29   H   6.4942   0.0652    29   bmse000175   1    
     H30   H   6.4934   -0.3719   30   bmse000175   1    
     H31   H   5.4266   -1.3989   31   bmse000175   1    
     H32   H   2.8660   -1.0950   32   bmse000175   1    
     H33   H   7.3182   0.6808    33   bmse000175   1    
     H34   H   7.3154   -0.9904   34   bmse000175   1    
     H35   H   5.1557   4.7150    35   bmse000175   1    
     H36   H   6.1290   4.2170    36   bmse000175   1    

   stop_

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

     C2    C1    BMRB     bmse000175   1    
     C3    C2    BMRB     bmse000175   1    
     C1    C3    BMRB     bmse000175   1    
     C5    C4    BMRB     bmse000175   1    
     C8    C5    BMRB     bmse000175   1    
     C9    C6    BMRB     bmse000175   1    
     C4    C7    BMRB     bmse000175   1    
     C6    C8    BMRB     bmse000175   1    
     C7    C9    BMRB     bmse000175   1    
     C10   C10   BMRB     bmse000175   1    
     N11   N11   BMRB     bmse000175   1    
     N12   N12   BMRB     bmse000175   1    
     N13   N13   BMRB     bmse000175   1    
     N14   N14   BMRB     bmse000175   1    
     O15   O15   BMRB     bmse000175   1    
     O16   O16   BMRB     bmse000175   1    
     O18   O17   BMRB     bmse000175   1    
     O19   O18   BMRB     bmse000175   1    
     O17   O19   BMRB     bmse000175   1    
     O20   O20   BMRB     bmse000175   1    
     O22   O21   BMRB     bmse000175   1    
     O21   O22   BMRB     bmse000175   1    
     P23   P23   BMRB     bmse000175   1    
     H26   H24   BMRB     bmse000175   1    
     H27   H25   BMRB     bmse000175   1    
     H24   H26   BMRB     bmse000175   1    
     H25   H27   BMRB     bmse000175   1    
     H28   H28   BMRB     bmse000175   1    
     H29   H29   BMRB     bmse000175   1    
     H30   H30   BMRB     bmse000175   1    
     H31   H31   BMRB     bmse000175   1    
     H32   H32   BMRB     bmse000175   1    
     H33   H33   BMRB     bmse000175   1    
     H34   H34   BMRB     bmse000175   1    
     H35   H35   BMRB     bmse000175   1    
     H36   H36   BMRB     bmse000175   1    
     C2    C2    ALATIS   bmse000175   1    
     C3    C3    ALATIS   bmse000175   1    
     C1    C1    ALATIS   bmse000175   1    
     C5    C5    ALATIS   bmse000175   1    
     C8    C8    ALATIS   bmse000175   1    
     C9    C9    ALATIS   bmse000175   1    
     C4    C4    ALATIS   bmse000175   1    
     C6    C6    ALATIS   bmse000175   1    
     C7    C7    ALATIS   bmse000175   1    
     C10   C10   ALATIS   bmse000175   1    
     N11   N11   ALATIS   bmse000175   1    
     N12   N12   ALATIS   bmse000175   1    
     N13   N13   ALATIS   bmse000175   1    
     N14   N14   ALATIS   bmse000175   1    
     O15   O15   ALATIS   bmse000175   1    
     O16   O16   ALATIS   bmse000175   1    
     O18   O18   ALATIS   bmse000175   1    
     O19   O19   ALATIS   bmse000175   1    
     O17   O17   ALATIS   bmse000175   1    
     O20   O20   ALATIS   bmse000175   1    
     O22   O22   ALATIS   bmse000175   1    
     O21   O21   ALATIS   bmse000175   1    
     P23   P23   ALATIS   bmse000175   1    
     H26   H26   ALATIS   bmse000175   1    
     H27   H27   ALATIS   bmse000175   1    
     H24   H24   ALATIS   bmse000175   1    
     H25   H25   ALATIS   bmse000175   1    
     H28   H28   ALATIS   bmse000175   1    
     H29   H29   ALATIS   bmse000175   1    
     H30   H30   ALATIS   bmse000175   1    
     H31   H31   ALATIS   bmse000175   1    
     H32   H32   ALATIS   bmse000175   1    
     H33   H33   ALATIS   bmse000175   1    
     H34   H34   ALATIS   bmse000175   1    
     H35   H35   ALATIS   bmse000175   1    
     H36   H36   ALATIS   bmse000175   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   C2    N11   bmse000175   1    
     2    covalent   DOUB   C2    N12   bmse000175   1    
     3    covalent   SING   C2    H26   bmse000175   1    
     4    covalent   DOUB   C3    N13   bmse000175   1    
     5    covalent   SING   C3    N14   bmse000175   1    
     6    covalent   SING   C3    H27   bmse000175   1    
     7    covalent   SING   C4    C1    bmse000175   1    
     8    covalent   SING   C1    O21   bmse000175   1    
     9    covalent   SING   C1    H24   bmse000175   1    
     10   covalent   SING   C1    H25   bmse000175   1    
     11   covalent   DOUB   C5    C8    bmse000175   1    
     12   covalent   SING   C5    C9    bmse000175   1    
     13   covalent   SING   C5    N13   bmse000175   1    
     14   covalent   SING   C8    N11   bmse000175   1    
     15   covalent   SING   C8    N14   bmse000175   1    
     16   covalent   SING   C9    N12   bmse000175   1    
     17   covalent   DOUB   C9    O17   bmse000175   1    
     18   covalent   SING   C4    C6    bmse000175   1    
     19   covalent   SING   C4    O22   bmse000175   1    
     20   covalent   SING   C4    H28   bmse000175   1    
     21   covalent   SING   C6    C7    bmse000175   1    
     22   covalent   SING   C6    O15   bmse000175   1    
     23   covalent   SING   C6    H29   bmse000175   1    
     24   covalent   SING   C7    C10   bmse000175   1    
     25   covalent   SING   C7    O16   bmse000175   1    
     26   covalent   SING   C7    H30   bmse000175   1    
     27   covalent   SING   C10   N14   bmse000175   1    
     28   covalent   SING   C10   O22   bmse000175   1    
     29   covalent   SING   C10   H31   bmse000175   1    
     30   covalent   SING   N11   H32   bmse000175   1    
     31   covalent   SING   O15   H33   bmse000175   1    
     32   covalent   SING   O16   H34   bmse000175   1    
     33   covalent   SING   O18   P23   bmse000175   1    
     34   covalent   SING   O18   H35   bmse000175   1    
     35   covalent   SING   O19   P23   bmse000175   1    
     36   covalent   SING   O19   H36   bmse000175   1    
     37   covalent   DOUB   O20   P23   bmse000175   1    
     38   covalent   SING   O21   P23   bmse000175   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          85164998      sid                    "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   PubChem          151738        sid                    "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   PubChem          8582          cid                    "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   PubChem          3430          sid                    "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   KEGG             C00130        'compound ID'          "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   'CAS Registry'   131-99-7      'registry number'      "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   'CAS Registry'   138240-72-9   'registry number'      "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   'CAS Registry'   485-83-6      'registry number'      "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   CHEBI            17202         ?                      "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   EINECS           205-045-1     ?                      "Inosine 5'-monophosphate"   'matching entry'   bmse000175   1    
     no   PDB              IMP           'Chemical Component'   "Inosine 5'-monophosphate"   'matching entry'   bmse000175   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   bmse000175   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000175
   _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   IMP                  'natural abundance'   1   $inosine_5_monophosphate   Solute      100   mM   Acros   "Inosine 5'-monophosphate, disodium salt hydrate"   226260050   bmse000175   1    
     2   D2O                  ?                     1   ?                          Solvent     100   %    ?       ?                                                   ?           bmse000175   1    
     3   'sodium phosphate'   ?                     1   ?                          Buffer      50    mM   ?       ?                                                   ?           bmse000175   1    
     4   'sodium azide'       ?                     1   ?                          Cytocide    500   uM   ?       ?                                                   ?           bmse000175   1    
     5   DSS                  ?                     1   ?                          Reference   500   uM   ?       ?                                                   ?           bmse000175   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      bmse000175
   _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   bmse000175   1    
     temperature   298   K    bmse000175   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000175
   _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'   bmse000175   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000175   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000175
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000175   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000175   2    
     Processing        bmse000175   2    
     'Data analysis'   bmse000175   2    
     'Peak picking'    bmse000175   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000175
   _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'   bmse000175   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000175   3    
     'Peak picking'    bmse000175   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000175
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000175   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000175   4    
     'Peak picking'    bmse000175   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        bmse000175
   _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      bmse000175
   _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   bmse000175   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000175   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000175   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000175   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000175   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000175   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   1                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000175   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000175   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000175   1    
     2   2                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000175   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000175   1    
     3   3                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000175   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000175   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000175   1    
     4   4                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000175   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions   'Peak list'                  bmse000175   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra       'Spectral image'             bmse000175   1    
     5   5                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000175   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000175   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000175   1    
     6   6                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000175   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000175   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000175   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      bmse000175
   _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   bmse000175   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000175   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                     bmse000175
   _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   bmse000175   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000175   1    
     3   '1D 13C'             1   $sample_1   bmse000175   1    
     4   '1D DEPT90'          1   $sample_1   bmse000175   1    
     5   '1D DEPT135'         1   $sample_1   bmse000175   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000175   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   bmse000175   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   C2    C   13   149.099   4   C1    bmse000175   1    
     2    1   1   1   C3    C   13   142.649   4   C2    bmse000175   1    
     3    1   1   1   C1    C   13   66.154    1   C3    bmse000175   1    
     4    1   1   1   C5    C   13   126.225   1   C4    bmse000175   1    
     5    1   1   1   C8    C   13   151.479   1   C5    bmse000175   1    
     6    1   1   1   C9    C   13   161.422   1   C6    bmse000175   1    
     7    1   1   1   C4    C   13   87.55     1   C7    bmse000175   1    
     8    1   1   1   C6    C   13   73.338    1   C8    bmse000175   1    
     9    1   1   1   C7    C   13   77.474    1   C9    bmse000175   1    
     10   1   1   1   C10   C   13   90.051    1   C10   bmse000175   1    
     11   1   1   1   H26   H   1    8.187     4   H24   bmse000175   1    
     12   1   1   1   H27   H   1    8.554     4   H25   bmse000175   1    
     13   1   1   1   H24   H   1    4.033     1   H26   bmse000175   1    
     14   1   1   1   H25   H   1    4.033     1   H27   bmse000175   1    
     15   1   1   1   H28   H   1    4.373     1   H28   bmse000175   1    
     16   1   1   1   H29   H   1    4.517     1   H29   bmse000175   1    
     17   1   1   1   H30   H   1    4.773     1   H30   bmse000175   1    
     18   1   1   1   H31   H   1    6.115     1   H31   bmse000175   1    

   stop_

   loop_
      _Ambiguous_atom_chem_shift.Ambiguous_shift_set_ID
      _Ambiguous_atom_chem_shift.Atom_chem_shift_ID
      _Ambiguous_atom_chem_shift.Entry_ID
      _Ambiguous_atom_chem_shift.Assigned_chem_shift_list_ID

     1   1    bmse000175   1    
     1   2    bmse000175   1    
     2   11   bmse000175   1    
     2   12   bmse000175   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                       bmse000175
   _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   bmse000175   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   bmse000175   1    
     2   $software_4   bmse000175   1    

   stop_

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

     1   ?    bmse000175   1    
     2   ?    bmse000175   1    
     3   ?    bmse000175   1    
     4   ?    bmse000175   1    
     5   ?    bmse000175   1    
     6   ?    bmse000175   1    
     7   sd   bmse000175   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   8.554   s   bmse000175   1    
     2   1   8.187   s   bmse000175   1    
     3   1   6.115   d   bmse000175   1    
     4   1   4.773   t   bmse000175   1    
     5   1   4.517   t   bmse000175   1    
     6   1   4.373   s   bmse000175   1    
     7   1   4.033   ?   bmse000175   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   8.554   1   1   1   H26   bmse000175   1    
     1   1   8.554   1   1   1   H27   bmse000175   1    
     2   1   8.187   1   1   1   H26   bmse000175   1    
     2   1   8.187   1   1   1   H27   bmse000175   1    
     3   1   6.115   1   1   1   H31   bmse000175   1    
     4   1   4.773   1   1   1   H30   bmse000175   1    
     5   1   4.517   1   1   1   H29   bmse000175   1    
     6   1   4.373   1   1   1   H28   bmse000175   1    
     7   1   4.033   1   1   1   H24   bmse000175   1    
     7   1   4.033   1   1   1   H25   bmse000175   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000175   1    
     2    bmse000175   1    
     3    bmse000175   1    
     4    bmse000175   1    
     5    bmse000175   1    
     6    bmse000175   1    
     7    bmse000175   1    
     8    bmse000175   1    
     9    bmse000175   1    
     10   bmse000175   1    
     11   bmse000175   1    
     12   bmse000175   1    
     13   bmse000175   1    
     14   bmse000175   1    
     15   bmse000175   1    
     16   bmse000175   1    
     17   bmse000175   1    
     18   bmse000175   1    
     19   bmse000175   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    4.117   Height   bmse000175   1    
     2    4.472   Height   bmse000175   1    
     3    2.032   Height   bmse000175   1    
     4    2.094   Height   bmse000175   1    
     5    1.961   Height   bmse000175   1    
     6    2.310   Height   bmse000175   1    
     7    1.387   Height   bmse000175   1    
     8    1.133   Height   bmse000175   1    
     9    1.591   Height   bmse000175   1    
     10   1.176   Height   bmse000175   1    
     11   1.313   Height   bmse000175   1    
     12   1.306   Height   bmse000175   1    
     13   0.367   Height   bmse000175   1    
     14   1.044   Height   bmse000175   1    
     15   2.075   Height   bmse000175   1    
     16   1.839   Height   bmse000175   1    
     17   0.964   Height   bmse000175   1    
     18   0.354   Height   bmse000175   1    
     19   0.338   Height   bmse000175   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   8.554    bmse000175   1    
     2    1   8.187    bmse000175   1    
     3    1   6.122    bmse000175   1    
     4    1   6.108    bmse000175   1    
     5    1   4.786    bmse000175   1    
     6    1   4.773    bmse000175   1    
     7    1   4.759    bmse000175   1    
     8    1   4.527    bmse000175   1    
     9    1   4.516    bmse000175   1    
     10   1   4.505    bmse000175   1    
     11   1   4.376    bmse000175   1    
     12   1   4.371    bmse000175   1    
     13   1   4.059    bmse000175   1    
     14   1   4.048    bmse000175   1    
     15   1   4.039    bmse000175   1    
     16   1   4.030    bmse000175   1    
     17   1   4.017    bmse000175   1    
     18   1   4.000    bmse000175   1    
     19   1   -0.000   bmse000175   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                       bmse000175
   _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   bmse000175   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   bmse000175   2    
     2   $software_4   bmse000175   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000175   2    
     2    bmse000175   2    
     3    bmse000175   2    
     4    bmse000175   2    
     5    bmse000175   2    
     6    bmse000175   2    
     7    bmse000175   2    
     8    bmse000175   2    
     9    bmse000175   2    
     10   bmse000175   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   161.422   s   bmse000175   2    
     2    1   151.479   s   bmse000175   2    
     3    1   149.099   s   bmse000175   2    
     4    1   142.649   s   bmse000175   2    
     5    1   126.225   s   bmse000175   2    
     6    1   90.051    s   bmse000175   2    
     7    1   87.55     d   bmse000175   2    
     8    1   77.474    s   bmse000175   2    
     9    1   73.338    s   bmse000175   2    
     10   1   66.154    d   bmse000175   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   161.422   1   1   1   C9    bmse000175   2    
     2    1   151.479   1   1   1   C8    bmse000175   2    
     3    1   149.099   1   1   1   C2    bmse000175   2    
     3    1   149.099   1   1   1   C3    bmse000175   2    
     4    1   142.649   1   1   1   C2    bmse000175   2    
     4    1   142.649   1   1   1   C3    bmse000175   2    
     5    1   126.225   1   1   1   C5    bmse000175   2    
     6    1   90.051    1   1   1   C10   bmse000175   2    
     7    1   87.55     1   1   1   C4    bmse000175   2    
     8    1   77.474    1   1   1   C7    bmse000175   2    
     9    1   73.338    1   1   1   C6    bmse000175   2    
     10   1   66.154    1   1   1   C1    bmse000175   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000175   2    
     2    bmse000175   2    
     3    bmse000175   2    
     4    bmse000175   2    
     5    bmse000175   2    
     6    bmse000175   2    
     7    bmse000175   2    
     8    bmse000175   2    
     9    bmse000175   2    
     10   bmse000175   2    
     11   bmse000175   2    
     12   bmse000175   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    31.148   Height   bmse000175   2    
     2    38.327   Height   bmse000175   2    
     3    67.259   Height   bmse000175   2    
     4    66.421   Height   bmse000175   2    
     5    28.764   Height   bmse000175   2    
     6    92.528   Height   bmse000175   2    
     7    51.875   Height   bmse000175   2    
     8    50.943   Height   bmse000175   2    
     9    98.923   Height   bmse000175   2    
     10   98.236   Height   bmse000175   2    
     11   38.971   Height   bmse000175   2    
     12   38.308   Height   bmse000175   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   161.440   bmse000175   2    
     2    1   151.495   bmse000175   2    
     3    1   149.105   bmse000175   2    
     4    1   142.661   bmse000175   2    
     5    1   126.235   bmse000175   2    
     6    1   90.072    bmse000175   2    
     7    1   87.606    bmse000175   2    
     8    1   87.524    bmse000175   2    
     9    1   77.488    bmse000175   2    
     10   1   73.365    bmse000175   2    
     11   1   66.202    bmse000175   2    
     12   1   66.155    bmse000175   2    

   stop_

save_

save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                       bmse000175
   _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                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _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   bmse000175   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   bmse000175   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000175   3    
     2   bmse000175   3    
     3   bmse000175   3    
     4   bmse000175   3    
     5   bmse000175   3    
     6   bmse000175   3    

   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   149.105   s   bmse000175   3    
     2   1   142.654   s   bmse000175   3    
     3   1   90.054    s   bmse000175   3    
     4   1   87.545    d   bmse000175   3    
     5   1   77.475    s   bmse000175   3    
     6   1   73.343    s   bmse000175   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   149.105   1   1   1   C2    bmse000175   3    
     1   1   149.105   1   1   1   C3    bmse000175   3    
     2   1   142.654   1   1   1   C2    bmse000175   3    
     2   1   142.654   1   1   1   C3    bmse000175   3    
     3   1   90.054    1   1   1   C10   bmse000175   3    
     4   1   87.545    1   1   1   C4    bmse000175   3    
     5   1   77.475    1   1   1   C7    bmse000175   3    
     6   1   73.343    1   1   1   C6    bmse000175   3    

   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                       bmse000175
   _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                  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   bmse000175   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

     2   $software_2   bmse000175   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000175   4    
     2   bmse000175   4    
     3   bmse000175   4    
     4   bmse000175   4    
     5   bmse000175   4    
     6   bmse000175   4    
     7   bmse000175   4    

   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   149.099   positive   s   bmse000175   4    
     2   1   142.652   positive   s   bmse000175   4    
     3   1   90.054    positive   s   bmse000175   4    
     4   1   87.543    positive   d   bmse000175   4    
     5   1   77.472    positive   s   bmse000175   4    
     6   1   73.342    positive   s   bmse000175   4    
     7   1   66.163    negative   d   bmse000175   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   149.099   1   1   1   C2    bmse000175   4    
     1   1   149.099   1   1   1   C3    bmse000175   4    
     2   1   142.652   1   1   1   C2    bmse000175   4    
     2   1   142.652   1   1   1   C3    bmse000175   4    
     3   1   90.054    1   1   1   C10   bmse000175   4    
     4   1   87.543    1   1   1   C4    bmse000175   4    
     5   1   77.472    1   1   1   C7    bmse000175   4    
     6   1   73.342    1   1   1   C6    bmse000175   4    
     7   1   66.163    1   1   1   C1    bmse000175   4    

   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                       bmse000175
   _Spectral_peak_list.ID                             5
   _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   bmse000175   5    
     2   C   13   'Full C'   11068.0686220255   bmse000175   5    

   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   bmse000175   5    
     3   $software_3   bmse000175   5    

   stop_

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

     1   '1 bond'   bmse000175   5    
     2   ?          bmse000175   5    
     3   ?          bmse000175   5    
     4   ?          bmse000175   5    
     5   ?          bmse000175   5    
     6   ?          bmse000175   5    
     7   '1 bond'   bmse000175   5    

   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   8.556     bmse000175   5    
     1   2   142.597   bmse000175   5    
     2   1   8.19      bmse000175   5    
     2   2   149.034   bmse000175   5    
     3   1   6.118     bmse000175   5    
     3   2   89.966    bmse000175   5    
     4   1   4.777     bmse000175   5    
     4   2   77.396    bmse000175   5    
     5   1   4.52      bmse000175   5    
     5   2   73.194    bmse000175   5    
     6   1   4.377     bmse000175   5    
     6   2   87.431    bmse000175   5    
     7   1   4.038     bmse000175   5    
     7   2   66.097    bmse000175   5    

   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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   8.556     1   1   1   H26   ?         bmse000175   5    
     1   1   8.556     1   1   1   H27   ?         bmse000175   5    
     1   2   142.597   1   1   1   C2    ?         bmse000175   5    
     1   2   142.597   1   1   1   C3    ?         bmse000175   5    
     2   1   8.19      1   1   1   H26   ?         bmse000175   5    
     2   1   8.19      1   1   1   H27   ?         bmse000175   5    
     2   2   149.034   1   1   1   C2    ?         bmse000175   5    
     2   2   149.034   1   1   1   C3    ?         bmse000175   5    
     3   1   6.118     1   1   1   H31   ?         bmse000175   5    
     3   2   89.966    1   1   1   C10   'LRC 8'   bmse000175   5    
     4   1   4.777     1   1   1   H30   ?         bmse000175   5    
     4   2   77.396    1   1   1   C7    'LRC 7'   bmse000175   5    
     5   1   4.52      1   1   1   H29   ?         bmse000175   5    
     5   2   73.194    1   1   1   C6    'LRC 3'   bmse000175   5    
     6   1   4.377     1   1   1   H28   ?         bmse000175   5    
     6   2   87.431    1   1   1   C4    ?         bmse000175   5    
     7   1   4.038     1   1   1   H24   ?         bmse000175   5    
     7   1   4.038     1   1   1   H25   ?         bmse000175   5    
     7   2   66.097    1   1   1   C1    ?         bmse000175   5    

   stop_

save_
