data_bmse000260

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000260
   _Entry.Title                         Nicotinamide_D_ribonucleotide
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-04-13
   _Entry.Accession_date                2006-04-13
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-04-13
   _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/BMSE000260
   _Entry.BMRB_internal_directory_name  Nicotinamide_D_ribonucleotide

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

     1   Qiu    Cui        ?    bmse000260    
     2   Ian    Lewis      ?    bmse000260    
     3   Mark   Anderson   E.   bmse000260    
     4   John   Markley    L.   bmse000260    

   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   bmse000260    

   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    .   .   2006-04-13   2006-04-13   original   BMRB   'Original spectra from MMC'                                                            bmse000260    
     2    .   .   2007-07-13   2006-04-13   update     BMRB   '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000260    
     3    .   .   2007-09-11   2006-04-13   update     BMRB   'STAR format corrections'                                                              bmse000260    
     4    .   .   2008-03-17   2006-04-13   update     BMRB   'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000260    
     5    .   .   2008-03-27   2006-04-13   update     BMRB   'Removed bad HH_tocsy data'                                                            bmse000260    
     6    .   .   2008-10-21   2006-04-13   update     BMRB   'Added assembly and entity information'                                                bmse000260    
     7    .   .   2008-11-03   2006-04-13   update     BMRB   'Altered tag names due to dictionary update'                                           bmse000260    
     8    .   .   2009-07-20   2006-04-13   update     BMRB   'Updated the InChI string to match PubChem'                                            bmse000260    
     9    .   .   2010-10-08   2006-04-13   update     BMRB   'Removed empty loops for database compliance'                                          bmse000260    
     10   .   .   2010-11-09   2006-04-13   update     BMRB   'Reset sweep widths to those found in parameter files'                                 bmse000260    
     11   .   .   2010-11-30   2006-04-13   update     BMRB   'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000260    
     12   .   .   2011-01-31   2006-04-13   update     BMRB   'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000260    
     13   .   .   2011-04-04   2006-04-13   update     BMRB   'Added Provenance tag to chem_comp'                                                    bmse000260    
     14   .   .   2011-04-07   2006-04-13   update     BMRB   'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000260    
     15   .   .   2011-04-11   2006-04-13   update     BMRB   'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000260    
     16   .   .   2011-09-09   2006-04-13   update     BMRB   'Brought up to date with latest Dictionary'                                            bmse000260    
     17   .   .   2011-09-21   2006-04-13   update     BMRB   'Added base dir to data file path'                                                     bmse000260    
     18   .   .   2011-12-14   2006-04-13   update     BMRB   'Set Assembly.Name to match Chem_comp.name'                                            bmse000260    
     19   .   .   2012-09-13   2006-04-13   update     BMRB   'Added PubChem SID 85165066 to database loop'                                          bmse000260    
     20   .   .   2012-10-17   2006-04-13   update     BMRB   'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000260    
     21   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000260    
     22   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse000260    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000260
   _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.   bmse000260   1    
     2    T.   Barrett      T.   ?    bmse000260   1    
     3    D.   Benson       D.   A.   bmse000260   1    
     4    S.   Bryant       S.   H.   bmse000260   1    
     5    K.   Canese       K.   ?    bmse000260   1    
     6    V.   Chetvenin    V.   ?    bmse000260   1    
     7    D.   Church       D.   M.   bmse000260   1    
     8    M.   DiCuccio     M.   ?    bmse000260   1    
     9    R.   Edgar        R.   ?    bmse000260   1    
     10   S.   Federhen     S.   ?    bmse000260   1    
     11   L.   Geer         L.   Y.   bmse000260   1    
     12   W.   Helmberg     W.   ?    bmse000260   1    
     13   Y.   Kapustin     Y.   ?    bmse000260   1    
     14   D.   Kenton       D.   L.   bmse000260   1    
     15   O.   Khovayko     O.   ?    bmse000260   1    
     16   D.   Lipman       D.   J.   bmse000260   1    
     17   T.   Madden       T.   L.   bmse000260   1    
     18   D.   Maglott      D.   R.   bmse000260   1    
     19   J.   Ostell       J.   ?    bmse000260   1    
     20   K.   Pruitt       K.   D.   bmse000260   1    
     21   G.   Schuler      G.   D.   bmse000260   1    
     22   L.   Schriml      L.   M.   bmse000260   1    
     23   E.   Sequeira     E.   ?    bmse000260   1    
     24   S.   Sherry       S.   T.   bmse000260   1    
     25   K.   Sirotkin     K.   ?    bmse000260   1    
     26   A.   Souvorov     A.   ?    bmse000260   1    
     27   G.   Starchenko   G.   ?    bmse000260   1    
     28   T.   Suzek        T.   O.   bmse000260   1    
     29   R.   Tatusov      R.   ?    bmse000260   1    
     30   T.   Tatusova     T.   A.   bmse000260   1    
     31   L.   Bagner       L.   ?    bmse000260   1    
     32   E.   Yaschenko    E.   ?    bmse000260   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000260
   _Assembly.ID                    1
   _Assembly.Name                  'Nicotinamide D-ribonucleotide'
   _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   Nicotinamide_D_ribonucleotide   1   $Nicotinamide_D_ribonucleotide   yes   native   no   no   bmse000260   1    

   stop_

save_

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

save_Nicotinamide_D_ribonucleotide
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     Nicotinamide_D_ribonucleotide
   _Entity.Entry_ID                         bmse000260
   _Entity.ID                               1
   _Entity.Name                             'Nicotinamide D-ribonucleotide'
   _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   bmse000260   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      bmse000260
   _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   $Nicotinamide_D_ribonucleotide   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000260   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      bmse000260
   _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   $Nicotinamide_D_ribonucleotide   'chemical synthesis'   bmse000260   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                     bmse000260
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         'Nicotinamide D-ribonucleotide'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C11 H15 N2 O8 P'
   _Chem_comp.Formula_weight               334.2191610000
   _Chem_comp.Formula_mono_iso_wt_nat      334.056601979
   _Chem_comp.Formula_mono_iso_wt_13C      345.093505194
   _Chem_comp.Formula_mono_iso_wt_15N      336.050671765
   _Chem_comp.Formula_mono_iso_wt_13C_15N  347.0875749809
   _Chem_comp.Image_file_name              bmse000260.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000260.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-(Aminocarbonyl)-1-(5-O-phosphonato-beta-D-ribofuranosyl)pyridinium                  synonym   bmse000260   1    
     'NICOTINAMIDE MONONUCLEOTIDE'                                                         synonym   bmse000260   1    
     'beta-Nicotinamide mononucleotide'                                                    synonym   bmse000260   1    
     'beta-Nicotinamide ribonucleotide'                                                    synonym   bmse000260   1    
     'Nicotinamide D-ribonucleotide'                                                       synonym   bmse000260   1    
     'Nicotinamide mononucleotide'                                                         synonym   bmse000260   1    
     'Pyridinium, 3-(aminocarbonyl)-1-(5-O-phosphono-beta-D-ribofuranosyl)-, inner salt'   synonym   bmse000260   1    
     'Nicotinamide ribonucleotide'                                                         synonym   bmse000260   1    
     'beta-Nicotinamide D-ribonucleotide'                                                  synonym   bmse000260   1    
     NMN                                                                                   synonym   bmse000260   1    
     'Nicotinamide nucleotide'                                                             synonym   bmse000260   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/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1
;
INCHI   na       na      bmse000260   1    
     InChI=1S/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1    INCHI   ALATIS   3.003   bmse000260   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

     
;
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide
;
       IUPAC               bmse000260   1    
     
;
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide
;
IUPAC_TRADITIONAL   bmse000260   1    
     
;
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide
;
IUPAC_OPENEYE       bmse000260   1    
     
;
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]tetrahydrofuran-2-yl]pyridine-5-carboxamide
;
IUPAC_CAS           bmse000260   1    
     
;
1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-[(hydroxy-oxido-phosphoryl)oxymethyl]oxolan-2-yl]pyridine-5-carboxamide
;
       IUPAC_SYSTEMATIC    bmse000260   1    

   stop_

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

     canonical   C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N   bmse000260   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

     P22   P   7.2682   -3.2767   1    bmse000260   1    
     O20   O   6.6804   -2.4676   2    bmse000260   1    
     O17   O   7.8560   -4.0857   3    bmse000260   1    
     O15   O   2.8380   -0.5031   4    bmse000260   1    
     O14   O   3.5103   -2.5722   5    bmse000260   1    
     O21   O   5.4071   -0.8121   6    bmse000260   1    
     O18   O   6.4592   -3.8645   7    bmse000260   1    
     O16   O   2.0000   2.2757    8    bmse000260   1    
     O19   O   8.0772   -2.6889   9    bmse000260   1    
     N12   N   2.8660   3.7757    10   bmse000260   1    
     N13   N   4.5981   0.7757    11   bmse000260   1    
     C5    C   5.6859   -2.5722   12   bmse000260   1    
     C11   C   4.5981   -0.2243   13   bmse000260   1    
     C7    C   5.0981   -1.7632   14   bmse000260   1    
     C9    C   3.7891   -0.8121   15   bmse000260   1    
     C8    C   4.0981   -1.7632   16   bmse000260   1    
     C10   C   2.8660   2.7757    17   bmse000260   1    
     C6    C   3.7321   2.2757    18   bmse000260   1    
     C4    C   3.7321   1.2757    19   bmse000260   1    
     C3    C   5.4641   1.2757    20   bmse000260   1    
     C2    C   4.5981   2.7757    21   bmse000260   1    
     C1    C   5.4641   2.2757    22   bmse000260   1    
     H37   H   8.4726   -4.0209   23   bmse000260   1    
     H36   H   2.3773   -0.9179   24   bmse000260   1    
     H35   H   3.7625   -3.1386   25   bmse000260   1    
     H33   H   2.3291   4.0857    26   bmse000260   1    
     H34   H   3.4030   4.0857    27   bmse000260   1    
     H27   H   5.1286   -2.8440   28   bmse000260   1    
     H28   H   5.8568   -3.1682   29   bmse000260   1    
     H32   H   5.1505   0.0572    30   bmse000260   1    
     H29   H   5.7104   -1.6662   31   bmse000260   1    
     H31   H   3.3507   -1.2505   32   bmse000260   1    
     H30   H   4.3796   -2.3156   33   bmse000260   1    
     H26   H   3.1951   0.9657    34   bmse000260   1    
     H25   H   6.0010   0.9657    35   bmse000260   1    
     H24   H   4.5981   3.3957    36   bmse000260   1    
     H23   H   6.0010   2.5857    37   bmse000260   1    

   stop_

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

     P22   P1    BMRB     bmse000260   1    
     O20   O2    BMRB     bmse000260   1    
     O17   O3    BMRB     bmse000260   1    
     O15   O4    BMRB     bmse000260   1    
     O14   O5    BMRB     bmse000260   1    
     O21   O6    BMRB     bmse000260   1    
     O18   O7    BMRB     bmse000260   1    
     O16   O8    BMRB     bmse000260   1    
     O19   O9    BMRB     bmse000260   1    
     N12   N10   BMRB     bmse000260   1    
     N13   N11   BMRB     bmse000260   1    
     C5    C12   BMRB     bmse000260   1    
     C11   C13   BMRB     bmse000260   1    
     C7    C14   BMRB     bmse000260   1    
     C9    C15   BMRB     bmse000260   1    
     C8    C16   BMRB     bmse000260   1    
     C10   C17   BMRB     bmse000260   1    
     C6    C18   BMRB     bmse000260   1    
     C4    C19   BMRB     bmse000260   1    
     C3    C20   BMRB     bmse000260   1    
     C2    C21   BMRB     bmse000260   1    
     C1    C22   BMRB     bmse000260   1    
     H37   H23   BMRB     bmse000260   1    
     H36   H24   BMRB     bmse000260   1    
     H35   H25   BMRB     bmse000260   1    
     H33   H26   BMRB     bmse000260   1    
     H34   H27   BMRB     bmse000260   1    
     H27   H28   BMRB     bmse000260   1    
     H28   H29   BMRB     bmse000260   1    
     H32   H30   BMRB     bmse000260   1    
     H29   H31   BMRB     bmse000260   1    
     H31   H32   BMRB     bmse000260   1    
     H30   H33   BMRB     bmse000260   1    
     H26   H34   BMRB     bmse000260   1    
     H25   H35   BMRB     bmse000260   1    
     H24   H36   BMRB     bmse000260   1    
     H23   H37   BMRB     bmse000260   1    
     P22   P22   ALATIS   bmse000260   1    
     O20   O20   ALATIS   bmse000260   1    
     O17   O17   ALATIS   bmse000260   1    
     O15   O15   ALATIS   bmse000260   1    
     O14   O14   ALATIS   bmse000260   1    
     O21   O21   ALATIS   bmse000260   1    
     O18   O18   ALATIS   bmse000260   1    
     O16   O16   ALATIS   bmse000260   1    
     O19   O19   ALATIS   bmse000260   1    
     N12   N12   ALATIS   bmse000260   1    
     N13   N13   ALATIS   bmse000260   1    
     C5    C5    ALATIS   bmse000260   1    
     C11   C11   ALATIS   bmse000260   1    
     C7    C7    ALATIS   bmse000260   1    
     C9    C9    ALATIS   bmse000260   1    
     C8    C8    ALATIS   bmse000260   1    
     C10   C10   ALATIS   bmse000260   1    
     C6    C6    ALATIS   bmse000260   1    
     C4    C4    ALATIS   bmse000260   1    
     C3    C3    ALATIS   bmse000260   1    
     C2    C2    ALATIS   bmse000260   1    
     C1    C1    ALATIS   bmse000260   1    
     H37   H37   ALATIS   bmse000260   1    
     H36   H36   ALATIS   bmse000260   1    
     H35   H35   ALATIS   bmse000260   1    
     H33   H33   ALATIS   bmse000260   1    
     H34   H34   ALATIS   bmse000260   1    
     H27   H27   ALATIS   bmse000260   1    
     H28   H28   ALATIS   bmse000260   1    
     H32   H32   ALATIS   bmse000260   1    
     H29   H29   ALATIS   bmse000260   1    
     H31   H31   ALATIS   bmse000260   1    
     H30   H30   ALATIS   bmse000260   1    
     H26   H26   ALATIS   bmse000260   1    
     H25   H25   ALATIS   bmse000260   1    
     H24   H24   ALATIS   bmse000260   1    
     H23   H23   ALATIS   bmse000260   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   P22   O20   bmse000260   1    
     2    covalent   SING   P22   O17   bmse000260   1    
     3    covalent   DOUB   P22   O18   bmse000260   1    
     4    covalent   SING   P22   O19   bmse000260   1    
     5    covalent   SING   O20   C5    bmse000260   1    
     6    covalent   SING   O17   H37   bmse000260   1    
     7    covalent   SING   C9    O15   bmse000260   1    
     8    covalent   SING   O15   H36   bmse000260   1    
     9    covalent   SING   C8    O14   bmse000260   1    
     10   covalent   SING   O14   H35   bmse000260   1    
     11   covalent   SING   O21   C11   bmse000260   1    
     12   covalent   SING   O21   C7    bmse000260   1    
     13   covalent   DOUB   O16   C10   bmse000260   1    
     14   covalent   SING   N12   C10   bmse000260   1    
     15   covalent   SING   N12   H33   bmse000260   1    
     16   covalent   SING   N12   H34   bmse000260   1    
     17   covalent   SING   C11   N13   bmse000260   1    
     18   covalent   SING   N13   C4    bmse000260   1    
     19   covalent   DOUB   N13   C3    bmse000260   1    
     20   covalent   SING   C7    C5    bmse000260   1    
     21   covalent   SING   C5    H27   bmse000260   1    
     22   covalent   SING   C5    H28   bmse000260   1    
     23   covalent   SING   C11   C9    bmse000260   1    
     24   covalent   SING   C11   H32   bmse000260   1    
     25   covalent   SING   C7    C8    bmse000260   1    
     26   covalent   SING   C7    H29   bmse000260   1    
     27   covalent   SING   C9    C8    bmse000260   1    
     28   covalent   SING   C9    H31   bmse000260   1    
     29   covalent   SING   C8    H30   bmse000260   1    
     30   covalent   SING   C10   C6    bmse000260   1    
     31   covalent   DOUB   C6    C4    bmse000260   1    
     32   covalent   SING   C6    C2    bmse000260   1    
     33   covalent   SING   C4    H26   bmse000260   1    
     34   covalent   SING   C3    C1    bmse000260   1    
     35   covalent   SING   C3    H25   bmse000260   1    
     36   covalent   DOUB   C2    C1    bmse000260   1    
     37   covalent   SING   C2    H24   bmse000260   1    
     38   covalent   SING   C1    H23   bmse000260   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          85165066    sid                    'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   PubChem          157468      sid                    'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   PubChem          3741        sid                    'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   PubChem          14180       cid                    'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   KEGG             C00455      'compound ID'          'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   ChemIDplus       001094617   ?                      'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   'CAS Registry'   1094-61-7   'registry number'      'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   EINECS           214-136-5   ?                      'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   1    
     no   PDB              NMN         'Chemical Component'   'Nicotinamide D-ribonucleotide'   'matching entry'   bmse000260   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   bmse000260   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000260
   _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   'Nicotinamide D-ribonucleotide'   'natural abundance'   1   $Nicotinamide_D_ribonucleotide   Solute      Saturated   mM   Sigma   'beta Nicotinamide mononucleotide, reduced form'   N3626   bmse000260   1    
     2   D2O                               ?                     1   ?                                Solvent     100         %    ?       ?                                                  ?       bmse000260   1    
     3   'sodium phosphate'                ?                     1   ?                                Buffer      50          mM   ?       ?                                                  ?       bmse000260   1    
     4   'sodium azide'                    ?                     1   ?                                Cytocide    500         uM   ?       ?                                                  ?       bmse000260   1    
     5   DSS                               ?                     1   ?                                Reference   500         uM   ?       ?                                                  ?       bmse000260   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      bmse000260
   _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   bmse000260   1    
     temperature   298   K    bmse000260   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000260
   _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'   bmse000260   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000260   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000260
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000260   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000260   2    
     Processing        bmse000260   2    
     'Data analysis'   bmse000260   2    
     'Peak picking'    bmse000260   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000260
   _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'   bmse000260   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000260   3    
     'Peak picking'    bmse000260   3    

   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        bmse000260
   _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      bmse000260
   _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   bmse000260   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000260   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000260   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000260   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000260   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000260   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'   bmse000260   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000260   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000260   1    
     2   HH_TOCSY           text/directory   nmr/set01/              'NMR experiment directory'   bmse000260   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000260   1    
     3   13C                text/directory   nmr/set01/              'NMR experiment directory'   bmse000260   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000260   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000260   1    
     4   DEPT_90            text/directory   nmr/set01/              'NMR experiment directory'   bmse000260   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions   'Peak list'                  bmse000260   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra       'Spectral image'             bmse000260   1    
     5   DEPT_135           text/directory   nmr/set01/              'NMR experiment directory'   bmse000260   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000260   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000260   1    
     6   1H_13C_HSQC        text/directory   nmr/set01/              'NMR experiment directory'   bmse000260   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000260   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000260   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      bmse000260
   _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   bmse000260   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000260   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                       bmse000260
   _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   bmse000260   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   bmse000260   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000260   1    
     2    bmse000260   1    
     3    bmse000260   1    
     4    bmse000260   1    
     5    bmse000260   1    
     6    bmse000260   1    
     7    bmse000260   1    
     8    bmse000260   1    
     9    bmse000260   1    
     10   bmse000260   1    
     11   bmse000260   1    
     12   bmse000260   1    
     13   bmse000260   1    
     14   bmse000260   1    
     15   bmse000260   1    
     16   bmse000260   1    
     17   bmse000260   1    
     18   bmse000260   1    
     19   bmse000260   1    
     20   bmse000260   1    
     21   bmse000260   1    
     22   bmse000260   1    
     23   bmse000260   1    
     24   bmse000260   1    
     25   bmse000260   1    
     26   bmse000260   1    
     27   bmse000260   1    
     28   bmse000260   1    
     29   bmse000260   1    
     30   bmse000260   1    
     31   bmse000260   1    
     32   bmse000260   1    
     33   bmse000260   1    
     34   bmse000260   1    
     35   bmse000260   1    
     36   bmse000260   1    
     37   bmse000260   1    
     38   bmse000260   1    
     39   bmse000260   1    
     40   bmse000260   1    
     41   bmse000260   1    
     42   bmse000260   1    
     43   bmse000260   1    
     44   bmse000260   1    
     45   bmse000260   1    
     46   bmse000260   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    1.27    Height   bmse000260   1    
     2    0.71    Height   bmse000260   1    
     3    0.76    Height   bmse000260   1    
     4    0.59    Height   bmse000260   1    
     5    0.66    Height   bmse000260   1    
     6    0.50    Height   bmse000260   1    
     7    0.66    Height   bmse000260   1    
     8    0.90    Height   bmse000260   1    
     9    0.77    Height   bmse000260   1    
     10   10.32   Height   bmse000260   1    
     11   4.13    Height   bmse000260   1    
     12   4.42    Height   bmse000260   1    
     13   1.08    Height   bmse000260   1    
     14   1.10    Height   bmse000260   1    
     15   0.75    Height   bmse000260   1    
     16   0.69    Height   bmse000260   1    
     17   2.33    Height   bmse000260   1    
     18   4.44    Height   bmse000260   1    
     19   3.55    Height   bmse000260   1    
     20   4.44    Height   bmse000260   1    
     21   2.56    Height   bmse000260   1    
     22   0.69    Height   bmse000260   1    
     23   7.35    Height   bmse000260   1    
     24   7.97    Height   bmse000260   1    
     25   0.74    Height   bmse000260   1    
     26   1.13    Height   bmse000260   1    
     27   0.75    Height   bmse000260   1    
     28   1.06    Height   bmse000260   1    
     29   0.99    Height   bmse000260   1    
     30   0.66    Height   bmse000260   1    
     31   0.55    Height   bmse000260   1    
     32   4.05    Height   bmse000260   1    
     33   5.98    Height   bmse000260   1    
     34   4.76    Height   bmse000260   1    
     35   5.92    Height   bmse000260   1    
     36   6.12    Height   bmse000260   1    
     37   4.92    Height   bmse000260   1    
     38   4.82    Height   bmse000260   1    
     39   0.70    Height   bmse000260   1    
     40   6.04    Height   bmse000260   1    
     41   0.71    Height   bmse000260   1    
     42   1.91    Height   bmse000260   1    
     43   4.93    Height   bmse000260   1    
     44   8.78    Height   bmse000260   1    
     45   9.03    Height   bmse000260   1    
     46   12.50   Height   bmse000260   1    

   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   9.5887   bmse000260   1    
     2    1   9.3442   bmse000260   1    
     3    1   9.3286   bmse000260   1    
     4    1   8.9995   bmse000260   1    
     5    1   8.9793   bmse000260   1    
     6    1   8.3224   bmse000260   1    
     7    1   8.3058   bmse000260   1    
     8    1   7.3388   bmse000260   1    
     9    1   7.2340   bmse000260   1    
     10   1   7.1548   bmse000260   1    
     11   1   6.2398   bmse000260   1    
     12   1   6.2194   bmse000260   1    
     13   1   6.1928   bmse000260   1    
     14   1   6.1781   bmse000260   1    
     15   1   5.2129   bmse000260   1    
     16   1   5.2010   bmse000260   1    
     17   1   5.0400   bmse000260   1    
     18   1   5.0316   bmse000260   1    
     19   1   5.0216   bmse000260   1    
     20   1   5.0112   bmse000260   1    
     21   1   5.0026   bmse000260   1    
     22   1   4.9522   bmse000260   1    
     23   1   4.8913   bmse000260   1    
     24   1   4.8726   bmse000260   1    
     25   1   4.6692   bmse000260   1    
     26   1   4.6559   bmse000260   1    
     27   1   4.6423   bmse000260   1    
     28   1   4.6063   bmse000260   1    
     29   1   4.4776   bmse000260   1    
     30   1   4.3934   bmse000260   1    
     31   1   4.3813   bmse000260   1    
     32   1   4.3465   bmse000260   1    
     33   1   4.3326   bmse000260   1    
     34   1   4.3143   bmse000260   1    
     35   1   4.2499   bmse000260   1    
     36   1   4.2457   bmse000260   1    
     37   1   4.2366   bmse000260   1    
     38   1   4.2322   bmse000260   1    
     39   1   4.1839   bmse000260   1    
     40   1   4.0904   bmse000260   1    
     41   1   4.0397   bmse000260   1    
     42   1   3.8884   bmse000260   1    
     43   1   3.8709   bmse000260   1    
     44   1   3.8617   bmse000260   1    
     45   1   3.8522   bmse000260   1    
     46   1   3.0594   bmse000260   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                       bmse000260
   _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                  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   bmse000260   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   bmse000260   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000260   3    
     2    bmse000260   3    
     3    bmse000260   3    
     4    bmse000260   3    
     5    bmse000260   3    
     6    bmse000260   3    
     7    bmse000260   3    
     8    bmse000260   3    
     9    bmse000260   3    
     10   bmse000260   3    
     11   bmse000260   3    
     12   bmse000260   3    
     13   bmse000260   3    
     14   bmse000260   3    
     15   bmse000260   3    
     16   bmse000260   3    

   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    3.35    Height   bmse000260   3    
     2    10.52   Height   bmse000260   3    
     3    9.12    Height   bmse000260   3    
     4    10.66   Height   bmse000260   3    
     5    6.52    Height   bmse000260   3    
     6    1.61    Height   bmse000260   3    
     7    11.48   Height   bmse000260   3    
     8    6.34    Height   bmse000260   3    
     9    6.04    Height   bmse000260   3    
     10   1.81    Height   bmse000260   3    
     11   1.79    Height   bmse000260   3    
     12   12.50   Height   bmse000260   3    
     13   12.21   Height   bmse000260   3    
     14   5.06    Height   bmse000260   3    
     15   4.78    Height   bmse000260   3    
     16   9.60    Height   bmse000260   3    

   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   175.8236   bmse000260   3    
     2    1   141.0654   bmse000260   3    
     3    1   127.6138   bmse000260   3    
     4    1   108.1820   bmse000260   3    
     5    1   103.4044   bmse000260   3    
     6    1   103.1839   bmse000260   3    
     7    1   97.6396    bmse000260   3    
     8    1   85.9422    bmse000260   3    
     9    1   85.8555    bmse000260   3    
     10   1   80.4925    bmse000260   3    
     11   1   74.2063    bmse000260   3    
     12   1   73.4952    bmse000260   3    
     13   1   73.3372    bmse000260   3    
     14   1   66.7617    bmse000260   3    
     15   1   66.7167    bmse000260   3    
     16   1   24.6964    bmse000260   3    

   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                       bmse000260
   _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                  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'   18115.9420289855   bmse000260   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   bmse000260   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000260   4    
     2   bmse000260   4    
     3   bmse000260   4    
     4   bmse000260   4    
     5   bmse000260   4    
     6   bmse000260   4    
     7   bmse000260   4    
     8   bmse000260   4    

   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   8.10    Height   bmse000260   4    
     2   6.40    Height   bmse000260   4    
     3   9.29    Height   bmse000260   4    
     4   10.51   Height   bmse000260   4    
     5   5.98    Height   bmse000260   4    
     6   5.26    Height   bmse000260   4    
     7   10.22   Height   bmse000260   4    
     8   11.22   Height   bmse000260   4    

   stop_

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

     1   1   141.0670   bmse000260   4    
     2   1   127.6186   bmse000260   4    
     3   1   108.1822   bmse000260   4    
     4   1   97.6418    bmse000260   4    
     5   1   85.9428    bmse000260   4    
     6   1   85.8560    bmse000260   4    
     7   1   73.4961    bmse000260   4    
     8   1   73.3392    bmse000260   4    

   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                       bmse000260
   _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                  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'   18115.9420289855   bmse000260   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

     2   $software_2   bmse000260   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000260   5    
     2    bmse000260   5    
     3    bmse000260   5    
     4    bmse000260   5    
     5    bmse000260   5    
     6    bmse000260   5    
     7    bmse000260   5    
     8    bmse000260   5    
     9    bmse000260   5    
     10   bmse000260   5    
     11   bmse000260   5    

   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    5.97    Height   bmse000260   5    
     2    5.19    Height   bmse000260   5    
     3    6.82    Height   bmse000260   5    
     4    7.10    Height   bmse000260   5    
     5    4.40    Height   bmse000260   5    
     6    4.26    Height   bmse000260   5    
     7    7.39    Height   bmse000260   5    
     8    8.50    Height   bmse000260   5    
     9    -4.26   Height   bmse000260   5    
     10   -4.48   Height   bmse000260   5    
     11   -4.24   Height   bmse000260   5    

   stop_

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

     1    1   141.0670   positive   bmse000260   5    
     2    1   127.6177   positive   bmse000260   5    
     3    1   108.1831   positive   bmse000260   5    
     4    1   97.6427    positive   bmse000260   5    
     5    1   85.9439    positive   bmse000260   5    
     6    1   85.8570    positive   bmse000260   5    
     7    1   73.4966    positive   bmse000260   5    
     8    1   73.3407    positive   bmse000260   5    
     9    1   66.7644    negative   bmse000260   5    
     10   1   66.7195    negative   bmse000260   5    
     11   1   24.6966    negative   bmse000260   5    

   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                       bmse000260
   _Spectral_peak_list.ID                             6
   _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   bmse000260   6    
     2   C   13   'Full C'   17706.9499778663   bmse000260   6    

   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   bmse000260   6    
     3   $software_3   bmse000260   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000260   6    
     2    bmse000260   6    
     3    bmse000260   6    
     4    bmse000260   6    
     5    bmse000260   6    
     6    bmse000260   6    
     7    bmse000260   6    
     8    bmse000260   6    
     9    bmse000260   6    
     10   bmse000260   6    
     11   bmse000260   6    
     12   bmse000260   6    
     13   bmse000260   6    
     14   bmse000260   6    
     15   bmse000260   6    
     16   bmse000260   6    
     17   bmse000260   6    
     18   bmse000260   6    
     19   bmse000260   6    
     20   bmse000260   6    
     21   bmse000260   6    
     22   bmse000260   6    
     23   bmse000260   6    
     24   bmse000260   6    
     25   bmse000260   6    
     26   bmse000260   6    
     27   bmse000260   6    
     28   bmse000260   6    
     29   bmse000260   6    
     30   bmse000260   6    
     31   bmse000260   6    
     32   bmse000260   6    
     33   bmse000260   6    
     34   bmse000260   6    
     35   bmse000260   6    
     36   bmse000260   6    
     37   bmse000260   6    
     38   bmse000260   6    
     39   bmse000260   6    
     40   bmse000260   6    
     41   bmse000260   6    
     42   bmse000260   6    
     43   bmse000260   6    
     44   bmse000260   6    
     45   bmse000260   6    
     46   bmse000260   6    
     47   bmse000260   6    
     48   bmse000260   6    
     49   bmse000260   6    
     50   bmse000260   6    
     51   bmse000260   6    
     52   bmse000260   6    
     53   bmse000260   6    

   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    7.979775e+07   Height   bmse000260   6    
     1    3.931451e+08   Volume   bmse000260   6    
     2    3.900365e+07   Height   bmse000260   6    
     2    3.475096e+08   Volume   bmse000260   6    
     3    5.160626e+07   Height   bmse000260   6    
     3    3.463424e+08   Volume   bmse000260   6    
     4    4.618541e+07   Height   bmse000260   6    
     4    3.170134e+08   Volume   bmse000260   6    
     5    4.439247e+07   Height   bmse000260   6    
     5    3.485128e+08   Volume   bmse000260   6    
     6    6.748517e+07   Height   bmse000260   6    
     6    5.290006e+08   Volume   bmse000260   6    
     7    4.409400e+07   Height   bmse000260   6    
     7    2.689860e+08   Volume   bmse000260   6    
     8    4.913631e+07   Height   bmse000260   6    
     8    2.552492e+08   Volume   bmse000260   6    
     9    7.307474e+07   Height   bmse000260   6    
     9    4.801864e+08   Volume   bmse000260   6    
     10   6.928667e+08   Height   bmse000260   6    
     10   4.122839e+09   Volume   bmse000260   6    
     11   2.519967e+07   Height   bmse000260   6    
     11   8.559408e+07   Volume   bmse000260   6    
     12   3.502471e+08   Height   bmse000260   6    
     12   2.648733e+09   Volume   bmse000260   6    
     13   3.210307e+07   Height   bmse000260   6    
     13   1.733997e+08   Volume   bmse000260   6    
     14   3.895454e+08   Height   bmse000260   6    
     14   3.612538e+09   Volume   bmse000260   6    
     15   1.203918e+08   Height   bmse000260   6    
     15   1.212213e+09   Volume   bmse000260   6    
     16   1.260773e+08   Height   bmse000260   6    
     16   1.311102e+09   Volume   bmse000260   6    
     17   4.359888e+07   Height   bmse000260   6    
     17   2.336707e+08   Volume   bmse000260   6    
     18   4.064922e+07   Height   bmse000260   6    
     18   3.498756e+08   Volume   bmse000260   6    
     19   2.597498e+07   Height   bmse000260   6    
     19   1.150665e+08   Volume   bmse000260   6    
     20   9.620918e+07   Height   bmse000260   6    
     20   6.902717e+08   Volume   bmse000260   6    
     21   7.196666e+07   Height   bmse000260   6    
     21   4.245518e+08   Volume   bmse000260   6    
     22   9.341105e+07   Height   bmse000260   6    
     22   8.770160e+08   Volume   bmse000260   6    
     23   4.764248e+08   Height   bmse000260   6    
     23   6.379592e+09   Volume   bmse000260   6    
     24   4.780695e+08   Height   bmse000260   6    
     24   6.749541e+09   Volume   bmse000260   6    
     25   5.310921e+07   Height   bmse000260   6    
     25   4.072186e+08   Volume   bmse000260   6    
     26   6.080873e+07   Height   bmse000260   6    
     26   5.145573e+08   Volume   bmse000260   6    
     27   6.564159e+07   Height   bmse000260   6    
     27   4.663246e+08   Volume   bmse000260   6    
     28   4.404751e+07   Height   bmse000260   6    
     28   5.331906e+08   Volume   bmse000260   6    
     29   6.588740e+08   Height   bmse000260   6    
     29   5.200110e+09   Volume   bmse000260   6    
     30   6.564878e+07   Height   bmse000260   6    
     30   3.463310e+08   Volume   bmse000260   6    
     31   4.650662e+07   Height   bmse000260   6    
     31   5.476978e+08   Volume   bmse000260   6    
     32   7.191793e+08   Height   bmse000260   6    
     32   5.157279e+09   Volume   bmse000260   6    
     33   2.052818e+07   Height   bmse000260   6    
     33   1.311709e+09   Volume   bmse000260   6    
     34   1.140137e+08   Height   bmse000260   6    
     34   1.152596e+09   Volume   bmse000260   6    
     35   1.804887e+08   Height   bmse000260   6    
     35   1.366155e+09   Volume   bmse000260   6    
     36   5.350404e+07   Height   bmse000260   6    
     36   7.219626e+08   Volume   bmse000260   6    
     37   1.390985e+08   Height   bmse000260   6    
     37   1.506385e+09   Volume   bmse000260   6    
     38   7.284924e+07   Height   bmse000260   6    
     38   8.398476e+08   Volume   bmse000260   6    
     39   4.521305e+07   Height   bmse000260   6    
     39   2.812990e+08   Volume   bmse000260   6    
     40   5.906371e+08   Height   bmse000260   6    
     40   7.275643e+09   Volume   bmse000260   6    
     41   7.847647e+08   Height   bmse000260   6    
     41   8.462275e+09   Volume   bmse000260   6    
     42   6.117700e+07   Height   bmse000260   6    
     42   7.446380e+08   Volume   bmse000260   6    
     43   3.680824e+07   Height   bmse000260   6    
     43   4.138084e+08   Volume   bmse000260   6    
     44   5.795202e+07   Height   bmse000260   6    
     44   5.217030e+08   Volume   bmse000260   6    
     45   2.480840e+07   Height   bmse000260   6    
     45   1.776585e+08   Volume   bmse000260   6    
     46   7.802538e+08   Height   bmse000260   6    
     46   8.405317e+09   Volume   bmse000260   6    
     47   2.823402e+07   Height   bmse000260   6    
     47   1.266382e+08   Volume   bmse000260   6    
     48   5.225053e+07   Height   bmse000260   6    
     48   4.683048e+08   Volume   bmse000260   6    
     49   3.927434e+07   Height   bmse000260   6    
     49   5.995039e+08   Volume   bmse000260   6    
     50   3.070837e+07   Height   bmse000260   6    
     50   1.416667e+08   Volume   bmse000260   6    
     51   8.918346e+08   Height   bmse000260   6    
     51   1.130290e+10   Volume   bmse000260   6    
     52   4.410888e+08   Height   bmse000260   6    
     52   3.574538e+09   Volume   bmse000260   6    
     53   2.796757e+07   Height   bmse000260   6    
     53   1.269793e+08   Volume   bmse000260   6    

   stop_

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

     1    1   142.474   2.592   bmse000260   6    
     1    2   9.594     2.716   bmse000260   6    
     2    1   145.944   2.431   bmse000260   6    
     2    2   9.346     4.050   bmse000260   6    
     3    1   145.981   2.388   bmse000260   6    
     3    2   9.333     3.193   bmse000260   6    
     4    1   149.102   2.471   bmse000260   6    
     4    2   9.006     3.257   bmse000260   6    
     5    1   149.097   2.390   bmse000260   6    
     5    2   8.987     4.360   bmse000260   6    
     6    1   131.235   2.460   bmse000260   6    
     6    2   8.310     3.272   bmse000260   6    
     7    1   141.861   2.440   bmse000260   6    
     7    2   7.344     3.222   bmse000260   6    
     8    1   142.749   2.522   bmse000260   6    
     8    2   7.340     2.746   bmse000260   6    
     9    1   141.417   2.504   bmse000260   6    
     9    2   7.239     2.805   bmse000260   6    
     10   1   141.063   2.412   bmse000260   6    
     10   2   7.160     2.746   bmse000260   6    
     11   1   99.543    2.845   bmse000260   6    
     11   2   6.552     2.640   bmse000260   6    
     12   1   127.618   2.238   bmse000260   6    
     12   2   6.243     3.479   bmse000260   6    
     13   1   108.199   2.603   bmse000260   6    
     13   2   6.234     2.875   bmse000260   6    
     14   1   127.626   2.172   bmse000260   6    
     14   2   6.223     3.643   bmse000260   6    
     15   1   103.205   2.374   bmse000260   6    
     15   2   6.195     3.897   bmse000260   6    
     16   1   103.198   2.244   bmse000260   6    
     16   2   6.187     5.074   bmse000260   6    
     17   1   129.711   2.551   bmse000260   6    
     17   2   6.168     3.171   bmse000260   6    
     18   1   129.686   2.444   bmse000260   6    
     18   2   6.147     4.250   bmse000260   6    
     19   1   94.608    2.543   bmse000260   6    
     19   2   5.778     3.240   bmse000260   6    
     20   1   76.288    2.783   bmse000260   6    
     20   2   5.324     2.965   bmse000260   6    
     21   1   77.169    2.581   bmse000260   6    
     21   2   5.254     2.989   bmse000260   6    
     22   1   94.951    2.323   bmse000260   6    
     22   2   5.211     5.026   bmse000260   6    
     23   1   108.190   2.171   bmse000260   6    
     23   2   5.033     5.408   bmse000260   6    
     24   1   108.189   2.171   bmse000260   6    
     24   2   5.019     5.481   bmse000260   6    
     25   1   98.909    2.566   bmse000260   6    
     25   2   5.005     3.402   bmse000260   6    
     26   1   98.715    2.654   bmse000260   6    
     26   2   4.979     3.320   bmse000260   6    
     27   1   98.674    2.419   bmse000260   6    
     27   2   4.957     3.151   bmse000260   6    
     28   1   106.150   2.579   bmse000260   6    
     28   2   4.901     4.281   bmse000260   6    
     29   1   97.655    2.385   bmse000260   6    
     29   2   4.895     3.131   bmse000260   6    
     30   1   73.316    2.617   bmse000260   6    
     30   2   4.887     2.822   bmse000260   6    
     31   1   106.131   2.540   bmse000260   6    
     31   2   4.883     4.323   bmse000260   6    
     32   1   97.653    2.411   bmse000260   6    
     32   2   4.878     2.878   bmse000260   6    
     33   1   97.659    2.697   bmse000260   6    
     33   2   4.839     7.339   bmse000260   6    
     34   1   80.493    2.259   bmse000260   6    
     34   2   4.660     3.700   bmse000260   6    
     35   1   91.007    2.293   bmse000260   6    
     35   2   4.611     3.692   bmse000260   6    
     36   1   74.026    2.428   bmse000260   6    
     36   2   4.501     4.220   bmse000260   6    
     37   1   74.184    2.317   bmse000260   6    
     37   2   4.477     4.344   bmse000260   6    
     38   1   74.246    2.633   bmse000260   6    
     38   2   4.399     4.512   bmse000260   6    
     39   1   97.671    2.311   bmse000260   6    
     39   2   4.337     3.631   bmse000260   6    
     40   1   73.330    2.401   bmse000260   6    
     40   2   4.336     3.797   bmse000260   6    
     41   1   73.486    2.181   bmse000260   6    
     41   2   4.250     5.086   bmse000260   6    
     42   1   84.593    2.345   bmse000260   6    
     42   2   4.228     7.036   bmse000260   6    
     43   1   65.865    2.577   bmse000260   6    
     43   2   4.216     3.951   bmse000260   6    
     44   1   65.853    2.385   bmse000260   6    
     44   2   4.189     4.113   bmse000260   6    
     45   1   73.510    2.693   bmse000260   6    
     45   2   4.181     3.928   bmse000260   6    
     46   1   85.888    2.481   bmse000260   6    
     46   2   4.095     4.077   bmse000260   6    
     47   1   66.626    3.307   bmse000260   6    
     47   2   4.096     2.584   bmse000260   6    
     48   1   65.850    2.568   bmse000260   6    
     48   2   4.042     4.369   bmse000260   6    
     49   1   65.838    2.928   bmse000260   6    
     49   2   4.014     5.791   bmse000260   6    
     50   1   85.947    2.846   bmse000260   6    
     50   2   3.861     3.104   bmse000260   6    
     51   1   66.748    2.233   bmse000260   6    
     51   2   3.862     5.123   bmse000260   6    
     52   1   24.704    2.459   bmse000260   6    
     52   2   3.066     3.771   bmse000260   6    
     53   1   108.191   2.939   bmse000260   6    
     53   2   3.067     2.760   bmse000260   6    

   stop_

save_
