data_bmse000349

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000349
   _Entry.Title                         Adenosine-3'-monophosphate
   _Entry.Version_type                  update
   _Entry.Submission_date               2008-01-08
   _Entry.Accession_date                2008-01-08
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2008-01-08
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.7
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000349
   _Entry.BMRB_internal_directory_name  Adenosine_3_monophosphate

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

     1   Qiu         Cui        ?    bmse000349    
     2   Ian         Lewis      ?    bmse000349    
     3   Francisca   Jofre      ?    bmse000349    
     4   Mark        Anderson   E.   bmse000349    
     5   John        Markley    L.   bmse000349    

   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   bmse000349    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000349    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   10   bmse000349    
     '1H chemical shifts'    8    bmse000349    

   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    .   .   2008-01-08   2008-01-08   original   BMRB     'Original spectra from MMC'                                                            bmse000349    
     2    .   .   2008-01-22   2008-01-08   update     BMRB     'bug fix: accounted for HSQC and/or HMBC'                                              bmse000349    
     3    .   .   2008-02-28   2008-01-08   update     BMRB     'Fixed mismatch between software ids and framecodes'                                   bmse000349    
     4    .   .   2008-03-19   2008-01-08   update     Author   'Assignments, 13C transition lists, 1H transition lists by Francisca Jofre'            bmse000349    
     5    .   .   2008-04-24   2008-01-08   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000349    
     6    .   .   2008-07-09   2008-01-08   update     BMRB     'fixed misplaced 2D coordinates'                                                       bmse000349    
     7    .   .   2008-10-21   2008-01-08   update     BMRB     'Fixed IUPAC erroneous IUPAC names'                                                    bmse000349    
     8    .   .   2008-10-21   2008-01-08   update     BMRB     'Added assembly and entity information'                                                bmse000349    
     9    .   .   2008-10-28   2008-01-08   update     BMRB     'added image and structure file paths'                                                 bmse000349    
     10   .   .   2008-11-03   2008-01-08   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000349    
     11   .   .   2009-07-20   2008-01-08   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000349    
     12   .   .   2010-11-10   2008-01-08   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000349    
     13   .   .   2010-11-30   2008-01-08   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000349    
     14   .   .   2010-12-01   2008-01-08   update     BMRB     'Removed bad character from entity_label'                                              bmse000349    
     15   .   .   2011-01-31   2008-01-08   update     BMRB     'Reset Formula_mono_iso_wt_nat, Formula_mono_iso_wt_13C'                               bmse000349    
     16   .   .   2011-03-04   2008-01-08   update     BMRB     'Fixed peak list ID issue'                                                             bmse000349    
     17   .   .   2011-04-04   2008-01-08   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000349    
     18   .   .   2011-04-11   2008-01-08   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000349    
     19   .   .   2011-09-09   2008-01-08   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000349    
     20   .   .   2011-09-21   2008-01-08   update     BMRB     'Added base dir to data file path'                                                     bmse000349    
     21   .   .   2011-12-14   2008-01-08   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000349    
     22   .   .   2012-09-13   2008-01-08   update     BMRB     'Added PubChem SID 85165147 to database loop'                                          bmse000349    
     23   .   .   2012-10-17   2008-01-08   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000349    
     24   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000349    
     25   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000349    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000349
   _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.   bmse000349   1    
     2    T.   Barrett      T.   ?    bmse000349   1    
     3    D.   Benson       D.   A.   bmse000349   1    
     4    S.   Bryant       S.   H.   bmse000349   1    
     5    K.   Canese       K.   ?    bmse000349   1    
     6    V.   Chetvenin    V.   ?    bmse000349   1    
     7    D.   Church       D.   M.   bmse000349   1    
     8    M.   DiCuccio     M.   ?    bmse000349   1    
     9    R.   Edgar        R.   ?    bmse000349   1    
     10   S.   Federhen     S.   ?    bmse000349   1    
     11   L.   Geer         L.   Y.   bmse000349   1    
     12   W.   Helmberg     W.   ?    bmse000349   1    
     13   Y.   Kapustin     Y.   ?    bmse000349   1    
     14   D.   Kenton       D.   L.   bmse000349   1    
     15   O.   Khovayko     O.   ?    bmse000349   1    
     16   D.   Lipman       D.   J.   bmse000349   1    
     17   T.   Madden       T.   L.   bmse000349   1    
     18   D.   Maglott      D.   R.   bmse000349   1    
     19   J.   Ostell       J.   ?    bmse000349   1    
     20   K.   Pruitt       K.   D.   bmse000349   1    
     21   G.   Schuler      G.   D.   bmse000349   1    
     22   L.   Schriml      L.   M.   bmse000349   1    
     23   E.   Sequeira     E.   ?    bmse000349   1    
     24   S.   Sherry       S.   T.   bmse000349   1    
     25   K.   Sirotkin     K.   ?    bmse000349   1    
     26   A.   Souvorov     A.   ?    bmse000349   1    
     27   G.   Starchenko   G.   ?    bmse000349   1    
     28   T.   Suzek        T.   O.   bmse000349   1    
     29   R.   Tatusov      R.   ?    bmse000349   1    
     30   T.   Tatusova     T.   A.   bmse000349   1    
     31   L.   Bagner       L.   ?    bmse000349   1    
     32   E.   Yaschenko    E.   ?    bmse000349   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000349
   _Assembly.ID                    1
   _Assembly.Name                  Adenosine-3'-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   Adenosine-3'-monophosphate   1   $Adenosine_3_monophosphate   yes   native   no   no   bmse000349   1    

   stop_

save_

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

save_Adenosine_3_monophosphate
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Adenosine_3_monophosphate
   _Entity.Entry_ID                         bmse000349
   _Entity.ID                               1
   _Entity.Name                             Adenosine-3'-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   bmse000349   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      bmse000349
   _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   $Adenosine_3_monophosphate   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000349   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      bmse000349
   _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   $Adenosine_3_monophosphate   'chemical synthesis'   bmse000349   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                     bmse000349
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         Adenosine-3'-monophosphate
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    bmse000349
   _Chem_comp.InChI_code                   InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C10 H14 N5 O7 P'
   _Chem_comp.Formula_weight               347.221221
   _Chem_comp.Formula_mono_iso_wt_nat      347.0630843401
   _Chem_comp.Formula_mono_iso_wt_13C      357.0966327181
   _Chem_comp.Formula_mono_iso_wt_15N      352.0482588061
   _Chem_comp.Formula_mono_iso_wt_13C_15N  362.0818071841
   _Chem_comp.Image_file_name              bmse000349.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000349.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

     3'-AMP                                 synonym   bmse000349   1    
     "3'-Adenosine monophosphate"           synonym   bmse000349   1    
     "AMP 3'-phosphate"                     synonym   bmse000349   1    
     "Adenosine-3'-monophosphoric acid"     synonym   bmse000349   1    
     "adenosine 3'-monophosphate"           synonym   bmse000349   1    
     "Adenosine 3'-phosphate monohydrate"   synonym   bmse000349   1    
     "3'-Adenylic acid"                     synonym   bmse000349   1    
     'Yeast adenylic acid'                  synonym   bmse000349   1    
     Adenosine-3'-phosphate                 synonym   bmse000349   1    
     'Synadenylic acid'                     synonym   bmse000349   1    
     'synadenylic acid'                     synonym   bmse000349   1    
     Adenosine-3'-monophosphate             synonym   bmse000349   1    
     "Adenosine 3'-phosphate"               synonym   bmse000349   1    
     "Adenosine 3'-monophosphate"           synonym   bmse000349   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/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
;
INCHI   na       na      bmse000349   1    
     InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1    INCHI   ALATIS   3.003   bmse000349   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,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate'           PUBCHEM_IUPAC_NAME               bmse000349   1    
     '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-methylol-tetrahydrofuran-3-yl] dihydrogen phosphate'        PUBCHEM_IUPAC_TRADITIONAL_NAME   bmse000349   1    
     
;
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)tetrahydrofuran-3-yl] dihydrogen phosphate
;
PUBCHEM_IUPAC_OPENEYE_NAME       bmse000349   1    
     
;
[(2R,3S,4R,5R)-5-(6-amino-9-purinyl)-4-hydroxy-2-(hydroxymethyl)-3-tetrahydrofuranyl] dihydrogen phosphate
;
PUBCHEM_IUPAC_CAS_NAME           bmse000349   1    
     '[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate'           PUBCHEM_IUPAC_SYSTEMATIC_NAME    bmse000349   1    

   stop_

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

     canonical   C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O                     bmse000349   1    
     isomeric    C1=NC2=C(C(=N1)N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)O)O   bmse000349   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

     P23   P   5.3548   3.0224    1    bmse000349   1    
     O21   O   5.9405   0.0182    2    bmse000349   1    
     O22   O   4.6844   2.2805    3    bmse000349   1    
     O17   O   3.4025   0.5226    4    bmse000349   1    
     O16   O   7.6651   1.1963    5    bmse000349   1    
     O18   O   4.6128   3.6929    6    bmse000349   1    
     O19   O   6.0252   3.7644    7    bmse000349   1    
     O20   O   6.0968   2.3520    8    bmse000349   1    
     N15   N   4.6783   -1.2397   9    bmse000349   1    
     N14   N   4.6783   -2.8491   10   bmse000349   1    
     N13   N   2.8660   -1.0444   11   bmse000349   1    
     N12   N   2.0000   -2.5444   12   bmse000349   1    
     N11   N   2.8660   -4.0444   13   bmse000349   1    
     C7    C   4.9917   1.3289    14   bmse000349   1    
     C6    C   4.4025   0.5209    15   bmse000349   1    
     C10   C   4.9889   -0.2892   16   bmse000349   1    
     C4    C   5.9423   1.0182    17   bmse000349   1    
     C1    C   6.7523   1.6046    18   bmse000349   1    
     C9    C   3.7321   -1.5444   19   bmse000349   1    
     C3    C   5.2619   -2.0444   20   bmse000349   1    
     C5    C   3.7321   -2.5444   21   bmse000349   1    
     C8    C   2.8660   -3.0444   22   bmse000349   1    
     C2    C   2.0000   -1.5444   23   bmse000349   1    
     H30   H   5.4309   1.7665    24   bmse000349   1    
     H29   H   4.1201   -0.0311   25   bmse000349   1    
     H31   H   5.4266   -0.7283   26   bmse000349   1    
     H28   H   6.4942   0.7358    27   bmse000349   1    
     H24   H   7.0999   2.1180    28   bmse000349   1    
     H25   H   6.3070   2.0360    29   bmse000349   1    
     H35   H   3.0935   1.0601    30   bmse000349   1    
     H27   H   5.8819   -2.0444   31   bmse000349   1    
     H34   H   8.1673   1.5598    32   bmse000349   1    
     H26   H   1.4631   -1.2344   33   bmse000349   1    
     H36   H   4.0228   3.5023    34   bmse000349   1    
     H37   H   5.8346   4.3544    35   bmse000349   1    
     H32   H   2.3291   -4.3544   36   bmse000349   1    
     H33   H   3.4030   -4.3544   37   bmse000349   1    

   stop_

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

     P23   P1    BMRB     bmse000349   1    
     O21   O2    BMRB     bmse000349   1    
     O22   O3    BMRB     bmse000349   1    
     O17   O4    BMRB     bmse000349   1    
     O16   O5    BMRB     bmse000349   1    
     O18   O6    BMRB     bmse000349   1    
     O19   O7    BMRB     bmse000349   1    
     O20   O8    BMRB     bmse000349   1    
     N15   N9    BMRB     bmse000349   1    
     N14   N10   BMRB     bmse000349   1    
     N13   N11   BMRB     bmse000349   1    
     N12   N12   BMRB     bmse000349   1    
     N11   N13   BMRB     bmse000349   1    
     C7    C14   BMRB     bmse000349   1    
     C6    C15   BMRB     bmse000349   1    
     C10   C16   BMRB     bmse000349   1    
     C4    C17   BMRB     bmse000349   1    
     C1    C18   BMRB     bmse000349   1    
     C9    C19   BMRB     bmse000349   1    
     C3    C20   BMRB     bmse000349   1    
     C5    C21   BMRB     bmse000349   1    
     C8    C22   BMRB     bmse000349   1    
     C2    C23   BMRB     bmse000349   1    
     H30   H24   BMRB     bmse000349   1    
     H29   H25   BMRB     bmse000349   1    
     H31   H26   BMRB     bmse000349   1    
     H28   H27   BMRB     bmse000349   1    
     H24   H28   BMRB     bmse000349   1    
     H25   H29   BMRB     bmse000349   1    
     H35   H30   BMRB     bmse000349   1    
     H27   H31   BMRB     bmse000349   1    
     H34   H32   BMRB     bmse000349   1    
     H26   H33   BMRB     bmse000349   1    
     H36   H34   BMRB     bmse000349   1    
     H37   H35   BMRB     bmse000349   1    
     H32   H36   BMRB     bmse000349   1    
     H33   H37   BMRB     bmse000349   1    
     P23   P23   ALATIS   bmse000349   1    
     O21   O21   ALATIS   bmse000349   1    
     O22   O22   ALATIS   bmse000349   1    
     O17   O17   ALATIS   bmse000349   1    
     O16   O16   ALATIS   bmse000349   1    
     O18   O18   ALATIS   bmse000349   1    
     O19   O19   ALATIS   bmse000349   1    
     O20   O20   ALATIS   bmse000349   1    
     N15   N15   ALATIS   bmse000349   1    
     N14   N14   ALATIS   bmse000349   1    
     N13   N13   ALATIS   bmse000349   1    
     N12   N12   ALATIS   bmse000349   1    
     N11   N11   ALATIS   bmse000349   1    
     C7    C7    ALATIS   bmse000349   1    
     C6    C6    ALATIS   bmse000349   1    
     C10   C10   ALATIS   bmse000349   1    
     C4    C4    ALATIS   bmse000349   1    
     C1    C1    ALATIS   bmse000349   1    
     C9    C9    ALATIS   bmse000349   1    
     C3    C3    ALATIS   bmse000349   1    
     C5    C5    ALATIS   bmse000349   1    
     C8    C8    ALATIS   bmse000349   1    
     C2    C2    ALATIS   bmse000349   1    
     H30   H30   ALATIS   bmse000349   1    
     H29   H29   ALATIS   bmse000349   1    
     H31   H31   ALATIS   bmse000349   1    
     H28   H28   ALATIS   bmse000349   1    
     H24   H24   ALATIS   bmse000349   1    
     H25   H25   ALATIS   bmse000349   1    
     H35   H35   ALATIS   bmse000349   1    
     H27   H27   ALATIS   bmse000349   1    
     H34   H34   ALATIS   bmse000349   1    
     H26   H26   ALATIS   bmse000349   1    
     H36   H36   ALATIS   bmse000349   1    
     H37   H37   ALATIS   bmse000349   1    
     H32   H32   ALATIS   bmse000349   1    
     H33   H33   ALATIS   bmse000349   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   P23   O22   bmse000349   1    
     2    covalent   SING   P23   O18   bmse000349   1    
     3    covalent   SING   P23   O19   bmse000349   1    
     4    covalent   DOUB   P23   O20   bmse000349   1    
     5    covalent   SING   O21   C10   bmse000349   1    
     6    covalent   SING   O21   C4    bmse000349   1    
     7    covalent   SING   C7    O22   bmse000349   1    
     8    covalent   SING   C6    O17   bmse000349   1    
     9    covalent   SING   O17   H35   bmse000349   1    
     10   covalent   SING   O16   C1    bmse000349   1    
     11   covalent   SING   O16   H34   bmse000349   1    
     12   covalent   SING   O18   H36   bmse000349   1    
     13   covalent   SING   O19   H37   bmse000349   1    
     14   covalent   SING   C10   N15   bmse000349   1    
     15   covalent   SING   N15   C9    bmse000349   1    
     16   covalent   SING   N15   C3    bmse000349   1    
     17   covalent   DOUB   N14   C3    bmse000349   1    
     18   covalent   SING   N14   C5    bmse000349   1    
     19   covalent   DOUB   N13   C9    bmse000349   1    
     20   covalent   SING   N13   C2    bmse000349   1    
     21   covalent   SING   N12   C8    bmse000349   1    
     22   covalent   DOUB   N12   C2    bmse000349   1    
     23   covalent   SING   N11   C8    bmse000349   1    
     24   covalent   SING   N11   H32   bmse000349   1    
     25   covalent   SING   N11   H33   bmse000349   1    
     26   covalent   SING   C7    C6    bmse000349   1    
     27   covalent   SING   C7    C4    bmse000349   1    
     28   covalent   SING   C7    H30   bmse000349   1    
     29   covalent   SING   C6    C10   bmse000349   1    
     30   covalent   SING   C6    H29   bmse000349   1    
     31   covalent   SING   C10   H31   bmse000349   1    
     32   covalent   SING   C4    C1    bmse000349   1    
     33   covalent   SING   C4    H28   bmse000349   1    
     34   covalent   SING   C1    H24   bmse000349   1    
     35   covalent   SING   C1    H25   bmse000349   1    
     36   covalent   SING   C9    C5    bmse000349   1    
     37   covalent   SING   C3    H27   bmse000349   1    
     38   covalent   DOUB   C5    C8    bmse000349   1    
     39   covalent   SING   C2    H26   bmse000349   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                          85165147        sid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PubChem                          41211           cid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PubChem                          671194          sid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PubChem                          34706876        sid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PubChem                          11533209        sid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PubChem                          4566            sid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PubChem                          24891429        sid                    Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   'CAS Registry'                   84-21-9         'registry number'      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   Sigma-Aldrich                    A9272_SIGMA     ?                      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   ChEBI                            CHEBI:28931     ?                      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   ChemIDplus                       000084219       ?                      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   ChemSpider                       37610           ?                      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   EINECS                           201-521-8       ?                      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   KEGG                             C01367          'compound ID'          Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   'Beilstein Handbook Reference'   4-26-00-03607   ?                      Adenosine-3'-monophosphate   'matching entry'   bmse000349   1    
     no   PDB                              3AM             'Chemical Component'   Adenosine-3'-monophosphate   'matching entry'   bmse000349   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   bmse000349   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000349
   _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.Entry_ID
      _Sample_component.Sample_ID

     1   Adenosine-3'-monophosphate   'natural abundance'   1   $Adenosine_3_monophosphate   Solute      Saturated   mM   sigma   Adenosine-3'-monophosphate   bmse000349   1    
     2   D2O                          ?                     1   ?                            Solvent     100         %    ?       ?                            bmse000349   1    
     3   'sodium phosphate'           ?                     1   ?                            Buffer      50          mM   ?       ?                            bmse000349   1    
     4   'sodium azide'               ?                     1   ?                            Cytocide    500         uM   ?       ?                            bmse000349   1    
     5   DSS                          ?                     1   ?                            Reference   500         uM   ?       ?                            bmse000349   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      bmse000349
   _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   bmse000349   1    
     temperature   298   K    bmse000349   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000349
   _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'   bmse000349   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000349   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000349
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000349   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000349   2    
     Processing        bmse000349   2    
     'Data analysis'   bmse000349   2    
     'Peak picking'    bmse000349   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000349
   _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'   bmse000349   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000349   3    
     'Peak picking'    bmse000349   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000349
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000349   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000349   4    
     'Peak picking'    bmse000349   4    

   stop_

save_

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

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

save_Bruker_DMX_500
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_500
   _NMR_spectrometer.Entry_ID        bmse000349
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000349
   _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_500   bmse000349   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000349   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000349   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000349   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000349   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000349   1    
     7   '2D [1H,13C]-HMBC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000349   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'   bmse000349   1    
     1   1H.png            image/png        nmr/set01/spectra   'Spectral image'             bmse000349   1    
     2   HH_TOCSY          text/directory   nmr/set01/          'NMR experiment directory'   bmse000349   1    
     2   HH_TOCSY.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000349   1    
     3   13C               text/directory   nmr/set01/          'NMR experiment directory'   bmse000349   1    
     3   13C.png           image/png        nmr/set01/spectra   'Spectral image'             bmse000349   1    
     4   DEPT_90           text/directory   nmr/set01/          'NMR experiment directory'   bmse000349   1    
     4   DEPT_90.png       image/png        nmr/set01/spectra   'Spectral image'             bmse000349   1    
     5   DEPT_135          text/directory   nmr/set01/          'NMR experiment directory'   bmse000349   1    
     5   DEPT_135.png      image/png        nmr/set01/spectra   'Spectral image'             bmse000349   1    
     6   1H_13C_HSQC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000349   1    
     6   1H_13C_HSQC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000349   1    
     7   1H_13C_HMBC       text/directory   nmr/set01/          'NMR experiment directory'   bmse000349   1    
     7   1H_13C_HMBC.png   image/png        nmr/set01/spectra   'Spectral image'             bmse000349   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      bmse000349
   _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   bmse000349   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000349   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                     bmse000349
   _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   bmse000349   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000349   1    
     3   '1D 13C'             1   $sample_1   bmse000349   1    
     4   '1D DEPT90'          1   $sample_1   bmse000349   1    
     5   '1D DEPT135'         1   $sample_1   bmse000349   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000349   1    
     7   '2D [1H,13C]-HMBC'   1   $sample_1   bmse000349   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   bmse000349   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   C7    C   13   76.368    4   C14   bmse000349   1    
     2    1   1   1   C6    C   13   75.945    4   C15   bmse000349   1    
     3    1   1   1   C10   C   13   91.13     1   C16   bmse000349   1    
     4    1   1   1   C4    C   13   88.223    1   C17   bmse000349   1    
     5    1   1   1   C1    C   13   64.246    1   C18   bmse000349   1    
     6    1   1   1   C9    C   13   151.323   1   C19   bmse000349   1    
     7    1   1   1   C3    C   13   143.43    1   C20   bmse000349   1    
     8    1   1   1   C5    C   13   121.913   1   C21   bmse000349   1    
     9    1   1   1   C8    C   13   158.453   1   C22   bmse000349   1    
     10   1   1   1   C2    C   13   155.327   1   C23   bmse000349   1    
     11   1   1   1   H30   H   1    4.712     4   H24   bmse000349   1    
     12   1   1   1   H29   H   1    4.712     4   H25   bmse000349   1    
     13   1   1   1   H31   H   1    6.098     1   H26   bmse000349   1    
     14   1   1   1   H28   H   1    4.432     1   H27   bmse000349   1    
     15   1   1   1   H24   H   1    3.897     2   H28   bmse000349   1    
     16   1   1   1   H25   H   1    3.897     2   H29   bmse000349   1    
     17   1   1   1   H27   H   1    8.355     1   H31   bmse000349   1    
     18   1   1   1   H26   H   1    8.22      1   H33   bmse000349   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   bmse000349   1    
     1   2   bmse000349   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                       bmse000349
   _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'   7002.80112044818   bmse000349   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

     2   $software_2   bmse000349   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000349   1    
     2   bmse000349   1    
     3   bmse000349   1    
     4   bmse000349   1    
     5   bmse000349   1    
     6   bmse000349   1    

   stop_

   loop_
      _Peak_general_char.Peak_ID
      _Peak_general_char.Intensity_val
      _Peak_general_char.Measurement_method
      _Peak_general_char.Entry_ID
      _Peak_general_char.Spectral_peak_list_ID

     1   1     integration   bmse000349   1    
     2   0.5   integration   bmse000349   1    
     3   1     integration   bmse000349   1    
     4   2.6   integration   bmse000349   1    
     5   1     integration   bmse000349   1    
     6   2.7   integration   bmse000349   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   8.355   s   bmse000349   1    
     2   1   8.22    s   bmse000349   1    
     3   1   6.098   d   bmse000349   1    
     4   1   4.712   m   bmse000349   1    
     5   1   4.432   d   bmse000349   1    
     6   1   3.897   s   bmse000349   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   8.355   1   1   1   H27   bmse000349   1    
     2   1   8.22    1   1   1   H26   bmse000349   1    
     3   1   6.098   1   1   1   H31   bmse000349   1    
     4   1   4.712   1   1   1   H30   bmse000349   1    
     4   1   4.712   1   1   1   H29   bmse000349   1    
     5   1   4.432   1   1   1   H28   bmse000349   1    
     6   1   3.897   1   1   1   H24   bmse000349   1    
     6   1   3.897   1   1   1   H25   bmse000349   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000349   1    
     2    bmse000349   1    
     3    bmse000349   1    
     4    bmse000349   1    
     5    bmse000349   1    
     6    bmse000349   1    
     7    bmse000349   1    
     8    bmse000349   1    
     9    bmse000349   1    
     10   bmse000349   1    
     11   bmse000349   1    
     12   bmse000349   1    
     13   bmse000349   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    100.343   Height   bmse000349   1    
     2    53.016    Height   bmse000349   1    
     3    48.428    Height   bmse000349   1    
     4    49.670    Height   bmse000349   1    
     5    15.571    Height   bmse000349   1    
     6    16.726    Height   bmse000349   1    
     7    20.837    Height   bmse000349   1    
     8    17.796    Height   bmse000349   1    
     9    14.390    Height   bmse000349   1    
     10   39.207    Height   bmse000349   1    
     11   40.053    Height   bmse000349   1    
     12   96.218    Height   bmse000349   1    
     13   67.822    Height   bmse000349   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   8.355   bmse000349   1    
     2    1   8.221   bmse000349   1    
     3    1   6.105   bmse000349   1    
     4    1   6.092   bmse000349   1    
     5    1   4.727   bmse000349   1    
     6    1   4.722   bmse000349   1    
     7    1   4.712   bmse000349   1    
     8    1   4.706   bmse000349   1    
     9    1   4.695   bmse000349   1    
     10   1   4.435   bmse000349   1    
     11   1   4.429   bmse000349   1    
     12   1   3.896   bmse000349   1    
     13   1   3.891   bmse000349   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                       bmse000349
   _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'   30303.0303030303   bmse000349   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

     2   $software_2   bmse000349   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000349   2    
     2    bmse000349   2    
     3    bmse000349   2    
     4    bmse000349   2    
     5    bmse000349   2    
     6    bmse000349   2    
     7    bmse000349   2    
     8    bmse000349   2    
     9    bmse000349   2    
     10   bmse000349   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   158.453   s   bmse000349   2    
     2    1   155.327   s   bmse000349   2    
     3    1   151.323   s   bmse000349   2    
     4    1   143.43    d   bmse000349   2    
     5    1   121.913   s   bmse000349   2    
     6    1   91.13     s   bmse000349   2    
     7    1   88.223    d   bmse000349   2    
     8    1   76.368    d   bmse000349   2    
     9    1   75.945    d   bmse000349   2    
     10   1   64.246    s   bmse000349   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   158.453   1   1   1   C8    bmse000349   2    
     2    1   155.327   1   1   1   C2    bmse000349   2    
     3    1   151.323   1   1   1   C9    bmse000349   2    
     4    1   143.43    1   1   1   C3    bmse000349   2    
     5    1   121.913   1   1   1   C5    bmse000349   2    
     6    1   91.13     1   1   1   C10   bmse000349   2    
     7    1   88.223    1   1   1   C4    bmse000349   2    
     8    1   76.368    1   1   1   C7    bmse000349   2    
     8    1   76.368    1   1   1   C6    bmse000349   2    
     9    1   75.945    1   1   1   C7    bmse000349   2    
     9    1   75.945    1   1   1   C6    bmse000349   2    
     10   1   64.246    1   1   1   C1    bmse000349   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000349   2    
     2    bmse000349   2    
     3    bmse000349   2    
     4    bmse000349   2    
     5    bmse000349   2    
     6    bmse000349   2    
     7    bmse000349   2    
     8    bmse000349   2    
     9    bmse000349   2    
     10   bmse000349   2    
     11   bmse000349   2    
     12   bmse000349   2    
     13   bmse000349   2    
     14   bmse000349   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    28.919   Height   bmse000349   2    
     2    69.162   Height   bmse000349   2    
     3    25.787   Height   bmse000349   2    
     4    55.297   Height   bmse000349   2    
     5    50.650   Height   bmse000349   2    
     6    25.280   Height   bmse000349   2    
     7    90.182   Height   bmse000349   2    
     8    41.839   Height   bmse000349   2    
     9    48.976   Height   bmse000349   2    
     10   54.043   Height   bmse000349   2    
     11   57.423   Height   bmse000349   2    
     12   58.211   Height   bmse000349   2    
     13   56.714   Height   bmse000349   2    
     14   65.065   Height   bmse000349   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   158.464   bmse000349   2    
     2    1   155.338   bmse000349   2    
     3    1   151.333   bmse000349   2    
     4    1   143.451   bmse000349   2    
     5    1   143.437   bmse000349   2    
     6    1   121.930   bmse000349   2    
     7    1   91.149    bmse000349   2    
     8    1   88.259    bmse000349   2    
     9    1   88.218    bmse000349   2    
     10   1   76.395    bmse000349   2    
     11   1   76.375    bmse000349   2    
     12   1   75.984    bmse000349   2    
     13   1   75.949    bmse000349   2    
     14   1   64.264    bmse000349   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                       bmse000349
   _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'   28943.5600578871   bmse000349   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   bmse000349   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000349   3    
     2   bmse000349   3    
     3   bmse000349   3    
     4   bmse000349   3    
     5   bmse000349   3    
     6   bmse000349   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   155.311   s   bmse000349   3    
     2   1   143.413   s   bmse000349   3    
     3   1   91.119    s   bmse000349   3    
     4   1   88.21     s   bmse000349   3    
     5   1   76.354    s   bmse000349   3    
     6   1   75.939    s   bmse000349   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   155.311   1   1   1   C2    bmse000349   3    
     2   1   143.413   1   1   1   C3    bmse000349   3    
     3   1   91.119    1   1   1   C10   bmse000349   3    
     4   1   88.21     1   1   1   C4    bmse000349   3    
     5   1   76.354    1   1   1   C7    bmse000349   3    
     5   1   76.354    1   1   1   C6    bmse000349   3    
     6   1   75.939    1   1   1   C7    bmse000349   3    
     6   1   75.939    1   1   1   C6    bmse000349   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                       bmse000349
   _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'   28943.5600578871   bmse000349   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   bmse000349   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000349   4    
     2   bmse000349   4    
     3   bmse000349   4    
     4   bmse000349   4    
     5   bmse000349   4    
     6   bmse000349   4    
     7   bmse000349   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   155.311   positive   s   bmse000349   4    
     2   1   143.413   positive   s   bmse000349   4    
     3   1   91.119    positive   s   bmse000349   4    
     4   1   88.21     positive   s   bmse000349   4    
     5   1   76.354    positive   s   bmse000349   4    
     6   1   75.939    positive   s   bmse000349   4    
     7   1   64.231    negative   s   bmse000349   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   155.311   1   1   1   C2    bmse000349   4    
     2   1   143.413   1   1   1   C3    bmse000349   4    
     3   1   91.119    1   1   1   C10   bmse000349   4    
     4   1   88.21     1   1   1   C4    bmse000349   4    
     5   1   76.354    1   1   1   C7    bmse000349   4    
     5   1   76.354    1   1   1   C6    bmse000349   4    
     6   1   75.939    1   1   1   C7    bmse000349   4    
     6   1   75.939    1   1   1   C6    bmse000349   4    
     7   1   64.231    1   1   1   C1    bmse000349   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                       bmse000349
   _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'   6009.61538461538   bmse000349   5    
     2   C   13   'Full C'   22434.0998317442   bmse000349   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   bmse000349   5    
     3   $software_3   bmse000349   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000349   5    
     2   bmse000349   5    
     3   bmse000349   5    
     4   bmse000349   5    
     5   bmse000349   5    
     6   bmse000349   5    
     7   bmse000349   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   8.253     bmse000349   5    
     1   2   155.225   bmse000349   5    
     2   1   8.383     bmse000349   5    
     2   2   143.362   bmse000349   5    
     3   1   6.127     bmse000349   5    
     3   2   91.033    bmse000349   5    
     4   1   4.458     bmse000349   5    
     4   2   87.899    bmse000349   5    
     5   1   4.838     bmse000349   5    
     5   2   75.96     bmse000349   5    
     6   1   4.74      bmse000349   5    
     6   2   75.712    bmse000349   5    
     7   1   3.924     bmse000349   5    
     7   2   63.876    bmse000349   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.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   8.253     1   1   1   H26   bmse000349   5    
     1   2   155.225   1   1   1   C2    bmse000349   5    
     2   1   8.383     1   1   1   H27   bmse000349   5    
     2   2   143.362   1   1   1   C3    bmse000349   5    
     3   1   6.127     1   1   1   H31   bmse000349   5    
     3   2   91.033    1   1   1   C10   bmse000349   5    
     4   1   4.458     1   1   1   H28   bmse000349   5    
     4   2   87.899    1   1   1   C4    bmse000349   5    
     5   1   4.838     1   1   1   H30   bmse000349   5    
     5   1   4.838     1   1   1   H29   bmse000349   5    
     5   2   75.96     1   1   1   C7    bmse000349   5    
     5   2   75.96     1   1   1   C6    bmse000349   5    
     6   1   4.74      1   1   1   H30   bmse000349   5    
     6   1   4.74      1   1   1   H29   bmse000349   5    
     6   2   75.712    1   1   1   C7    bmse000349   5    
     6   2   75.712    1   1   1   C6    bmse000349   5    
     7   1   3.924     1   1   1   H24   bmse000349   5    
     7   1   3.924     1   1   1   H25   bmse000349   5    
     7   2   63.876    1   1   1   C1    bmse000349   5    

   stop_

save_
