data_bmse000055

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000055
   _Entry.Title                         NADPH
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-02-23
   _Entry.Accession_date                2006-02-23
   _Entry.Last_release_date             2013-03-26
   _Entry.Original_release_date         2006-02-23
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.31
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000055
   _Entry.BMRB_internal_directory_name  NADPH

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

     1   Francisca   Jofre      F.   ?    bmse000055    
     2   Mark        Anderson   M.   E.   bmse000055    
     3   John        Markley    J.   L.   bmse000055    

   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   bmse000055    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000055    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   35   bmse000055    
     '1H chemical shifts'    35   bmse000055    

   stop_

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

     1    .   .   2006-02-23   2006-02-23   original   BMRB     'Original spectra from MMC'                                                            bmse000055    
     2    .   .   2007-07-13   2006-02-23   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000055    
     3    .   .   2007-09-11   2006-02-23   update     BMRB     'STAR format corrections'                                                              bmse000055    
     4    .   .   2007-10-03   2006-02-23   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000055    
     5    .   .   2008-03-17   2006-02-23   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000055    
     6    .   .   2008-04-24   2006-02-23   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000055    
     7    .   .   2008-10-21   2006-02-23   update     BMRB     'Added assembly and entity information'                                                bmse000055    
     8    .   .   2008-11-03   2006-02-23   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000055    
     9    .   .   2009-07-20   2006-02-23   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000055    
     10   .   .   2010-11-08   2006-02-23   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000055    
     11   .   .   2010-11-09   2006-02-23   update     BMRB     'Set NMR_STAR_version to correct version'                                              bmse000055    
     12   .   .   2010-11-30   2006-02-23   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000055    
     13   .   .   2011-01-28   2006-02-23   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000055    
     14   .   .   2011-04-04   2006-02-23   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000055    
     15   .   .   2011-04-07   2006-02-23   update     BMRB     'Removed/fixed empty _Assigned_peak_chem_shift loops'                                  bmse000055    
     16   .   .   2011-04-11   2006-02-23   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000055    
     17   .   .   2011-05-18   2006-02-23   update     BMRB     'Removed previous assigned chemical shifts and  peak lists'                            bmse000055    
     18   .   .   2011-05-18   2006-02-23   update     BMRB     'Replaced spectral data with new data and images'                                      bmse000055    
     19   .   .   2011-05-20   2006-02-23   update     BMRB     'Removed previous peak lists'                                                          bmse000055    
     20   .   .   2011-05-20   2006-02-23   update     BMRB     'Replaced spectral data with new data and images'                                      bmse000055    
     21   .   .   2011-09-09   2006-02-23   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000055    
     22   .   .   2011-10-11   2006-02-23   update     BMRB     'Added supplemental data at pH 7.4'                                                    bmse000055    
     23   .   .   2011-12-14   2006-02-23   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000055    
     24   .   .   2012-06-08   2006-02-23   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000055    
     25   .   .   2012-07-19   2006-02-23   update     BMRB     'removed existing assignments, existing spectral peaks'                                bmse000055    
     26   .   .   2012-07-19   2006-02-23   update     BMRB     'Updating transitions; fixed peak description'                                         bmse000055    
     27   .   .   2012-07-24   2006-02-23   update     BMRB     'Fixed potential erros in assigned chemical shifts'                                    bmse000055    
     28   .   .   2012-09-12   2006-02-23   update     BMRB     'Fixed erroneous sample label for 2mM 1H spectral loop'                                bmse000055    
     29   .   .   2012-09-13   2006-02-23   update     BMRB     'Added PubChem SID 85164903 to database loop'                                          bmse000055    
     30   .   .   2012-09-18   2006-02-23   update     BMRB     'Fixed bad reference concentrations in sample loops'                                   bmse000055    
     31   .   .   2012-10-17   2006-02-23   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000055    
     32   .   .   2013-03-26   2006-02-23   update     BMRB     "Added Correct spectrometer info for '2D [1H,13C]-HSQC SW small'"                      bmse000055    
     33   .   .   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000055    
     34   .   .   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000055    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000055
   _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.   bmse000055   1    
     2    T.   Barrett      T.   ?    bmse000055   1    
     3    D.   Benson       D.   A.   bmse000055   1    
     4    S.   Bryant       S.   H.   bmse000055   1    
     5    K.   Canese       K.   ?    bmse000055   1    
     6    V.   Chetvenin    V.   ?    bmse000055   1    
     7    D.   Church       D.   M.   bmse000055   1    
     8    M.   DiCuccio     M.   ?    bmse000055   1    
     9    R.   Edgar        R.   ?    bmse000055   1    
     10   S.   Federhen     S.   ?    bmse000055   1    
     11   L.   Geer         L.   Y.   bmse000055   1    
     12   W.   Helmberg     W.   ?    bmse000055   1    
     13   Y.   Kapustin     Y.   ?    bmse000055   1    
     14   D.   Kenton       D.   L.   bmse000055   1    
     15   O.   Khovayko     O.   ?    bmse000055   1    
     16   D.   Lipman       D.   J.   bmse000055   1    
     17   T.   Madden       T.   L.   bmse000055   1    
     18   D.   Maglott      D.   R.   bmse000055   1    
     19   J.   Ostell       J.   ?    bmse000055   1    
     20   K.   Pruitt       K.   D.   bmse000055   1    
     21   G.   Schuler      G.   D.   bmse000055   1    
     22   L.   Schriml      L.   M.   bmse000055   1    
     23   E.   Sequeira     E.   ?    bmse000055   1    
     24   S.   Sherry       S.   T.   bmse000055   1    
     25   K.   Sirotkin     K.   ?    bmse000055   1    
     26   A.   Souvorov     A.   ?    bmse000055   1    
     27   G.   Starchenko   G.   ?    bmse000055   1    
     28   T.   Suzek        T.   O.   bmse000055   1    
     29   R.   Tatusov      R.   ?    bmse000055   1    
     30   T.   Tatusova     T.   A.   bmse000055   1    
     31   L.   Bagner       L.   ?    bmse000055   1    
     32   E.   Yaschenko    E.   ?    bmse000055   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000055
   _Assembly.ID                    1
   _Assembly.Name                  NADPH
   _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   NADPH   1   $NADPH   yes   native   no   no   bmse000055   1    

   stop_

save_

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

save_NADPH
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     NADPH
   _Entity.Entry_ID                         bmse000055
   _Entity.ID                               1
   _Entity.Name                             NADPH
   _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   bmse000055   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      bmse000055
   _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   $NADPH   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000055   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      bmse000055
   _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   $NADPH   'chemical synthesis'   bmse000055   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                     bmse000055
   _Chem_comp.ID                           1
   _Chem_comp.Provenance                   PubChem
   _Chem_comp.Name                         NADPH
   _Chem_comp.Type                         non-polymer
   _Chem_comp.InChI_code                   InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      'C21 H30 N7 O17 P3'
   _Chem_comp.Formula_weight               745.4208830000
   _Chem_comp.Formula_mono_iso_wt_nat      745.091102105
   _Chem_comp.Formula_mono_iso_wt_13C      766.161553699
   _Chem_comp.Formula_mono_iso_wt_15N      752.070346357
   _Chem_comp.Formula_mono_iso_wt_13C_15N  773.1407979513
   _Chem_comp.Image_file_name              bmse000055.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse000055.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

     NADPH                                                                                                                                           synonym   bmse000055   1    
     
;
Adenosine 5'-(trihydrogen diphosphate), 2'-(dihydrogen phosphate), P'-5'-ester with 1,4-dihydro-1-beta-D-ribofuranosyl-3-pyridinecarboxamide
;
synonym   bmse000055   1    
     'Dihydronicotinamide-adenine dinucleotide phosphate'                                                                                            synonym   bmse000055   1    
     'Nicotinamide adenine dinucleotide phosphate'                                                                                                   synonym   bmse000055   1    
     TPNH                                                                                                                                            synonym   bmse000055   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/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1
;
INCHI   na       na      bmse000055   1    
     InChI=1S/C21H30N7O17P3/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(44-46(33,34)35)14(30)11(43-21)6-41-48(38,39)45-47(36,37)40-5-10-13(29)15(31)20(42-10)27-3-1-2-9(4-27)18(23)32/h1,3-4,7-8,10-11,13-16,20-21,29-31H,2,5-6H2,(H2,23,32)(H,36,37)(H,38,39)(H2,22,24,25)(H2,33,34,35)/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1    INCHI   ALATIS   3.003   bmse000055   1    

   stop_

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

     
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
;
                IUPAC               bmse000055   1    
     
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_TRADITIONAL   bmse000055   1    
     
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_CAS           bmse000055   1    
     
;
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-5-[[[[(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-4-hydroxy-tetrahydrofuran-3-yl]oxyphosphonic acid
;
IUPAC_OPENEYE       bmse000055   1    
     
;
[(2R,3R,4R,5R)-5-[[[[(2R,3R,4R,5R)-5-(3-aminocarbonyl-4H-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxymethyl]-2-(6-aminopurin-9-yl)-4-hydroxy-oxolan-3-yl]oxyphosphonic acid
;
            IUPAC_SYSTEMATIC    bmse000055   1    

   stop_

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

     isomeric    
;
C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O
;
bmse000055   1    
     canonical   C1C=CN(C=C1C(=O)N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)OP(=O)(O)O)O)O)O                                        bmse000055   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

     H58   H   1.9623    -0.7451   1    bmse000055   1    
     H59   H   6.3811    -1.5551   2    bmse000055   1    
     H49   H   17.4021   4.0002    3    bmse000055   1    
     H52   H   15.8170   3.6661    4    bmse000055   1    
     H53   H   16.3956   0.9205    5    bmse000055   1    
     H50   H   18.4243   2.3745    6    bmse000055   1    
     H51   H   18.2599   3.1544    7    bmse000055   1    
     H63   H   4.8788    1.9162    8    bmse000055   1    
     H62   H   12.9406   1.4028    9    bmse000055   1    
     H65   H   4.6194    0.4582    10   bmse000055   1    
     H64   H   14.1950   0.6156    11   bmse000055   1    
     H61   H   6.9934    1.2251    12   bmse000055   1    
     H60   H   13.3016   2.8390    13   bmse000055   1    
     H67   H   5.9258    -0.2390   14   bmse000055   1    
     H66   H   15.3312   1.5654    15   bmse000055   1    
     H56   H   7.5991    2.6073    16   bmse000055   1    
     H57   H   6.8063    2.5254    17   bmse000055   1    
     H54   H   12.7677   3.1415    18   bmse000055   1    
     H55   H   11.9749   3.0596    19   bmse000055   1    
     H68   H   2.8283    -3.8651   20   bmse000055   1    
     H69   H   3.9022    -3.8651   21   bmse000055   1    
     H70   H   19.6271   0.7165    22   bmse000055   1    
     H71   H   19.4057   1.7673    23   bmse000055   1    
     H73   H   5.5993    3.2298    24   bmse000055   1    
     H72   H   13.0594   -0.0907   25   bmse000055   1    
     H74   H   14.7211   -0.2683   26   bmse000055   1    
     C7    C   2.4992    -1.0551   27   bmse000055   1    
     C8    C   5.7611    -1.5551   28   bmse000055   1    
     C12   C   4.2313    -2.0551   29   bmse000055   1    
     C19   C   4.2313    -1.0551   30   bmse000055   1    
     C17   C   3.3653    -2.5551   31   bmse000055   1    
     C1    C   17.2095   3.4108    32   bmse000055   1    
     C3    C   16.2310   3.2046    33   bmse000055   1    
     C4    C   16.5882   1.5098    34   bmse000055   1    
     C9    C   17.5667   1.7160    35   bmse000055   1    
     C18   C   18.2346   0.9717    36   bmse000055   1    
     C2    C   17.8774   2.6665    37   bmse000055   1    
     C14   C   5.4910    1.8182    38   bmse000055   1    
     C13   C   13.5392   1.2413    39   bmse000055   1    
     C16   C   4.9018    1.0102    40   bmse000055   1    
     C15   C   14.5335   1.1350    41   bmse000055   1    
     C11   C   6.4415    1.5075    42   bmse000055   1    
     C10   C   13.3330   2.2198    43   bmse000055   1    
     C21   C   5.4882    0.2002    44   bmse000055   1    
     C20   C   14.9419   2.0479    45   bmse000055   1    
     C6    C   7.2515    2.0939    46   bmse000055   1    
     C5    C   12.4201   2.6281    47   bmse000055   1    
     N25   N   3.3653    -0.5551   48   bmse000055   1    
     N24   N   2.4992    -2.0551   49   bmse000055   1    
     N26   N   5.1775    -2.3598   50   bmse000055   1    
     N28   N   5.1775    -0.7504   51   bmse000055   1    
     N27   N   15.9204   2.2541    52   bmse000055   1    
     N22   N   3.3653    -3.5551   53   bmse000055   1    
     N23   N   19.2131   1.1779    54   bmse000055   1    
     O33   O   2.9048    2.7457    55   bmse000055   1    
     O34   O   2.5364    1.3803    56   bmse000055   1    
     O38   O   9.5608    1.4619    57   bmse000055   1    
     O36   O   11.1056   3.3629    58   bmse000055   1    
     O32   O   17.9239   0.0212    59   bmse000055   1    
     O35   O   4.2702    2.3773    60   bmse000055   1    
     O39   O   8.3880    3.0820    61   bmse000055   1    
     O37   O   10.2890   1.5372    62   bmse000055   1    
     O43   O   6.4398    0.5075    63   bmse000055   1    
     O42   O   14.1999   2.7183    64   bmse000055   1    
     O30   O   5.1836    2.7698    65   bmse000055   1    
     O29   O   12.8688   0.4993    66   bmse000055   1    
     O31   O   15.0320   0.2681    67   bmse000055   1    
     O44   O   3.9018    1.0119    68   bmse000055   1    
     O41   O   8.1644    1.6856    69   bmse000055   1    
     O40   O   11.6101   2.0417    70   bmse000055   1    
     O45   O   9.7844    2.8584    71   bmse000055   1    
     P46   P   3.4033    1.8788    72   bmse000055   1    
     P48   P   8.9744    2.2720    73   bmse000055   1    
     P47   P   10.6973   2.4500    74   bmse000055   1    
     H75   H   2.2848    2.7468    75   bmse000055   1    
     H76   H   2.0000    1.6912    76   bmse000055   1    
     H78   H   9.3076    0.8960    77   bmse000055   1    
     H77   H   10.7420   3.8651    78   bmse000055   1    

   stop_

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

     H58   H1    BMRB     bmse000055   1    
     H59   H2    BMRB     bmse000055   1    
     H49   H3    BMRB     bmse000055   1    
     H52   H4    BMRB     bmse000055   1    
     H53   H5    BMRB     bmse000055   1    
     H50   H6    BMRB     bmse000055   1    
     H51   H7    BMRB     bmse000055   1    
     H63   H8    BMRB     bmse000055   1    
     H62   H9    BMRB     bmse000055   1    
     H65   H10   BMRB     bmse000055   1    
     H64   H11   BMRB     bmse000055   1    
     H61   H12   BMRB     bmse000055   1    
     H60   H13   BMRB     bmse000055   1    
     H67   H14   BMRB     bmse000055   1    
     H66   H15   BMRB     bmse000055   1    
     H56   H16   BMRB     bmse000055   1    
     H57   H17   BMRB     bmse000055   1    
     H54   H18   BMRB     bmse000055   1    
     H55   H19   BMRB     bmse000055   1    
     H68   H20   BMRB     bmse000055   1    
     H69   H21   BMRB     bmse000055   1    
     H70   H22   BMRB     bmse000055   1    
     H71   H23   BMRB     bmse000055   1    
     H73   H24   BMRB     bmse000055   1    
     H72   H25   BMRB     bmse000055   1    
     H74   H26   BMRB     bmse000055   1    
     C7    C27   BMRB     bmse000055   1    
     C8    C28   BMRB     bmse000055   1    
     C12   C29   BMRB     bmse000055   1    
     C19   C30   BMRB     bmse000055   1    
     C17   C31   BMRB     bmse000055   1    
     C1    C32   BMRB     bmse000055   1    
     C3    C33   BMRB     bmse000055   1    
     C4    C34   BMRB     bmse000055   1    
     C9    C35   BMRB     bmse000055   1    
     C18   C36   BMRB     bmse000055   1    
     C2    C37   BMRB     bmse000055   1    
     C14   C38   BMRB     bmse000055   1    
     C13   C39   BMRB     bmse000055   1    
     C16   C40   BMRB     bmse000055   1    
     C15   C41   BMRB     bmse000055   1    
     C11   C42   BMRB     bmse000055   1    
     C10   C43   BMRB     bmse000055   1    
     C21   C44   BMRB     bmse000055   1    
     C20   C45   BMRB     bmse000055   1    
     C6    C46   BMRB     bmse000055   1    
     C5    C47   BMRB     bmse000055   1    
     N25   N48   BMRB     bmse000055   1    
     N24   N49   BMRB     bmse000055   1    
     N26   N50   BMRB     bmse000055   1    
     N28   N51   BMRB     bmse000055   1    
     N27   N52   BMRB     bmse000055   1    
     N22   N53   BMRB     bmse000055   1    
     N23   N54   BMRB     bmse000055   1    
     O33   O55   BMRB     bmse000055   1    
     O34   O56   BMRB     bmse000055   1    
     O38   O57   BMRB     bmse000055   1    
     O36   O58   BMRB     bmse000055   1    
     O32   O59   BMRB     bmse000055   1    
     O35   O60   BMRB     bmse000055   1    
     O39   O61   BMRB     bmse000055   1    
     O37   O62   BMRB     bmse000055   1    
     O43   O63   BMRB     bmse000055   1    
     O42   O64   BMRB     bmse000055   1    
     O30   O65   BMRB     bmse000055   1    
     O29   O66   BMRB     bmse000055   1    
     O31   O67   BMRB     bmse000055   1    
     O44   O68   BMRB     bmse000055   1    
     O41   O69   BMRB     bmse000055   1    
     O40   O70   BMRB     bmse000055   1    
     O45   O71   BMRB     bmse000055   1    
     P46   P72   BMRB     bmse000055   1    
     P48   P73   BMRB     bmse000055   1    
     P47   P74   BMRB     bmse000055   1    
     H75   H75   BMRB     bmse000055   1    
     H76   H76   BMRB     bmse000055   1    
     H78   H77   BMRB     bmse000055   1    
     H77   H78   BMRB     bmse000055   1    
     H58   H58   ALATIS   bmse000055   1    
     H59   H59   ALATIS   bmse000055   1    
     H49   H49   ALATIS   bmse000055   1    
     H52   H52   ALATIS   bmse000055   1    
     H53   H53   ALATIS   bmse000055   1    
     H50   H50   ALATIS   bmse000055   1    
     H51   H51   ALATIS   bmse000055   1    
     H63   H63   ALATIS   bmse000055   1    
     H62   H62   ALATIS   bmse000055   1    
     H65   H65   ALATIS   bmse000055   1    
     H64   H64   ALATIS   bmse000055   1    
     H61   H61   ALATIS   bmse000055   1    
     H60   H60   ALATIS   bmse000055   1    
     H67   H67   ALATIS   bmse000055   1    
     H66   H66   ALATIS   bmse000055   1    
     H56   H56   ALATIS   bmse000055   1    
     H57   H57   ALATIS   bmse000055   1    
     H54   H54   ALATIS   bmse000055   1    
     H55   H55   ALATIS   bmse000055   1    
     H68   H68   ALATIS   bmse000055   1    
     H69   H69   ALATIS   bmse000055   1    
     H70   H70   ALATIS   bmse000055   1    
     H71   H71   ALATIS   bmse000055   1    
     H73   H73   ALATIS   bmse000055   1    
     H72   H72   ALATIS   bmse000055   1    
     H74   H74   ALATIS   bmse000055   1    
     C7    C7    ALATIS   bmse000055   1    
     C8    C8    ALATIS   bmse000055   1    
     C12   C12   ALATIS   bmse000055   1    
     C19   C19   ALATIS   bmse000055   1    
     C17   C17   ALATIS   bmse000055   1    
     C1    C1    ALATIS   bmse000055   1    
     C3    C3    ALATIS   bmse000055   1    
     C4    C4    ALATIS   bmse000055   1    
     C9    C9    ALATIS   bmse000055   1    
     C18   C18   ALATIS   bmse000055   1    
     C2    C2    ALATIS   bmse000055   1    
     C14   C14   ALATIS   bmse000055   1    
     C13   C13   ALATIS   bmse000055   1    
     C16   C16   ALATIS   bmse000055   1    
     C15   C15   ALATIS   bmse000055   1    
     C11   C11   ALATIS   bmse000055   1    
     C10   C10   ALATIS   bmse000055   1    
     C21   C21   ALATIS   bmse000055   1    
     C20   C20   ALATIS   bmse000055   1    
     C6    C6    ALATIS   bmse000055   1    
     C5    C5    ALATIS   bmse000055   1    
     N25   N25   ALATIS   bmse000055   1    
     N24   N24   ALATIS   bmse000055   1    
     N26   N26   ALATIS   bmse000055   1    
     N28   N28   ALATIS   bmse000055   1    
     N27   N27   ALATIS   bmse000055   1    
     N22   N22   ALATIS   bmse000055   1    
     N23   N23   ALATIS   bmse000055   1    
     O33   O33   ALATIS   bmse000055   1    
     O34   O34   ALATIS   bmse000055   1    
     O38   O38   ALATIS   bmse000055   1    
     O36   O36   ALATIS   bmse000055   1    
     O32   O32   ALATIS   bmse000055   1    
     O35   O35   ALATIS   bmse000055   1    
     O39   O39   ALATIS   bmse000055   1    
     O37   O37   ALATIS   bmse000055   1    
     O43   O43   ALATIS   bmse000055   1    
     O42   O42   ALATIS   bmse000055   1    
     O30   O30   ALATIS   bmse000055   1    
     O29   O29   ALATIS   bmse000055   1    
     O31   O31   ALATIS   bmse000055   1    
     O44   O44   ALATIS   bmse000055   1    
     O41   O41   ALATIS   bmse000055   1    
     O40   O40   ALATIS   bmse000055   1    
     O45   O45   ALATIS   bmse000055   1    
     P46   P46   ALATIS   bmse000055   1    
     P48   P48   ALATIS   bmse000055   1    
     P47   P47   ALATIS   bmse000055   1    
     H75   H75   ALATIS   bmse000055   1    
     H76   H76   ALATIS   bmse000055   1    
     H78   H78   ALATIS   bmse000055   1    
     H77   H77   ALATIS   bmse000055   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   H58   C7    bmse000055   1    
     2    covalent   SING   H59   C8    bmse000055   1    
     3    covalent   SING   H49   C1    bmse000055   1    
     4    covalent   SING   H52   C3    bmse000055   1    
     5    covalent   SING   H53   C4    bmse000055   1    
     6    covalent   SING   H50   C2    bmse000055   1    
     7    covalent   SING   H51   C2    bmse000055   1    
     8    covalent   SING   H63   C14   bmse000055   1    
     9    covalent   SING   H62   C13   bmse000055   1    
     10   covalent   SING   H65   C16   bmse000055   1    
     11   covalent   SING   H64   C15   bmse000055   1    
     12   covalent   SING   H61   C11   bmse000055   1    
     13   covalent   SING   H60   C10   bmse000055   1    
     14   covalent   SING   H67   C21   bmse000055   1    
     15   covalent   SING   H66   C20   bmse000055   1    
     16   covalent   SING   H56   C6    bmse000055   1    
     17   covalent   SING   H57   C6    bmse000055   1    
     18   covalent   SING   H54   C5    bmse000055   1    
     19   covalent   SING   H55   C5    bmse000055   1    
     20   covalent   SING   H68   N22   bmse000055   1    
     21   covalent   SING   H69   N22   bmse000055   1    
     22   covalent   SING   H70   N23   bmse000055   1    
     23   covalent   SING   H71   N23   bmse000055   1    
     24   covalent   SING   H73   O30   bmse000055   1    
     25   covalent   SING   H72   O29   bmse000055   1    
     26   covalent   SING   H74   O31   bmse000055   1    
     27   covalent   DOUB   C7    N25   bmse000055   1    
     28   covalent   SING   C7    N24   bmse000055   1    
     29   covalent   DOUB   C8    N26   bmse000055   1    
     30   covalent   SING   C8    N28   bmse000055   1    
     31   covalent   DOUB   C12   C19   bmse000055   1    
     32   covalent   SING   C12   C17   bmse000055   1    
     33   covalent   SING   C12   N26   bmse000055   1    
     34   covalent   SING   C19   N25   bmse000055   1    
     35   covalent   SING   C19   N28   bmse000055   1    
     36   covalent   DOUB   C17   N24   bmse000055   1    
     37   covalent   SING   C17   N22   bmse000055   1    
     38   covalent   DOUB   C1    C3    bmse000055   1    
     39   covalent   SING   C1    C2    bmse000055   1    
     40   covalent   SING   C3    N27   bmse000055   1    
     41   covalent   DOUB   C4    C9    bmse000055   1    
     42   covalent   SING   C4    N27   bmse000055   1    
     43   covalent   SING   C9    C18   bmse000055   1    
     44   covalent   SING   C9    C2    bmse000055   1    
     45   covalent   SING   C18   N23   bmse000055   1    
     46   covalent   DOUB   C18   O32   bmse000055   1    
     47   covalent   SING   C14   C16   bmse000055   1    
     48   covalent   SING   C14   C11   bmse000055   1    
     49   covalent   SING   C14   O30   bmse000055   1    
     50   covalent   SING   C13   C15   bmse000055   1    
     51   covalent   SING   C13   C10   bmse000055   1    
     52   covalent   SING   C13   O29   bmse000055   1    
     53   covalent   SING   C16   C21   bmse000055   1    
     54   covalent   SING   C16   O44   bmse000055   1    
     55   covalent   SING   C15   C20   bmse000055   1    
     56   covalent   SING   C15   O31   bmse000055   1    
     57   covalent   SING   C11   C6    bmse000055   1    
     58   covalent   SING   C11   O43   bmse000055   1    
     59   covalent   SING   C10   C5    bmse000055   1    
     60   covalent   SING   C10   O42   bmse000055   1    
     61   covalent   SING   C21   N28   bmse000055   1    
     62   covalent   SING   C21   O43   bmse000055   1    
     63   covalent   SING   C20   N27   bmse000055   1    
     64   covalent   SING   C20   O42   bmse000055   1    
     65   covalent   SING   C6    O41   bmse000055   1    
     66   covalent   SING   C5    O40   bmse000055   1    
     67   covalent   SING   O33   P46   bmse000055   1    
     68   covalent   SING   O33   H75   bmse000055   1    
     69   covalent   SING   O34   P46   bmse000055   1    
     70   covalent   SING   O34   H76   bmse000055   1    
     71   covalent   SING   O38   P48   bmse000055   1    
     72   covalent   SING   O38   H78   bmse000055   1    
     73   covalent   SING   O36   P47   bmse000055   1    
     74   covalent   SING   O36   H77   bmse000055   1    
     75   covalent   DOUB   O35   P46   bmse000055   1    
     76   covalent   DOUB   O39   P48   bmse000055   1    
     77   covalent   DOUB   O37   P47   bmse000055   1    
     78   covalent   SING   O44   P46   bmse000055   1    
     79   covalent   SING   O41   P48   bmse000055   1    
     80   covalent   SING   O40   P47   bmse000055   1    
     81   covalent   SING   O45   P48   bmse000055   1    
     82   covalent   SING   O45   P47   bmse000055   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          85164903     sid                    NADPH   'matching entry'   bmse000055   1    
     no   PubChem          148687       sid                    NADPH   'matching entry'   bmse000055   1    
     no   PubChem          5884         cid                    NADPH   'matching entry'   bmse000055   1    
     no   PubChem          3307         sid                    NADPH   'matching entry'   bmse000055   1    
     no   KEGG             C00005       'compound ID'          NADPH   'matching entry'   bmse000055   1    
     no   'CAS Registry'   22046-90-8   'registry number'      NADPH   'matching entry'   bmse000055   1    
     no   'CAS Registry'   3545-01-5    'registry number'      NADPH   'matching entry'   bmse000055   1    
     no   'CAS Registry'   53-57-6      'registry number'      NADPH   'matching entry'   bmse000055   1    
     no   CHEBI            16474        ?                      NADPH   'matching entry'   bmse000055   1    
     no   EINECS           200-177-6    ?                      NADPH   'matching entry'   bmse000055   1    
     no   PDB              NDP          'Chemical Component'   NADPH   'matching entry'   bmse000055   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   bmse000055   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000055
   _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   NADPH                'natural abundance'   1   $NADPH   Solute      100   mM   sigma   'Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt'   bmse000055   1    
     2   D2O                  ?                     ?   ?        Solvent     100   %    ?       ?                                                                                       bmse000055   1    
     3   'sodium phosphate'   ?                     ?   ?        Buffer      50    mM   ?       ?                                                                                       bmse000055   1    
     4   'sodium azide'       ?                     ?   ?        Cytocide    500   uM   ?       ?                                                                                       bmse000055   1    
     5   DSS                  ?                     ?   ?        Reference   0.1   %    ?       ?                                                                                       bmse000055   1    

   stop_

save_

save_sample_2
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_2
   _Sample.Entry_ID      bmse000055
   _Sample.ID            2
   _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   NADPH                'natural abundance'   1   $NADPH   Solute      0.5      mM   sigma   'Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt'   bmse000055   2    
     2   D2O                  ?                     ?   ?        Solvent     100      %    ?       ?                                                                                       bmse000055   2    
     3   'sodium phosphate'   ?                     ?   ?        Buffer      50       mM   ?       ?                                                                                       bmse000055   2    
     4   'sodium azide'       ?                     ?   ?        Cytocide    500      uM   ?       ?                                                                                       bmse000055   2    
     5   DSS                  ?                     ?   ?        Reference   0.0005   %    ?       ?                                                                                       bmse000055   2    

   stop_

save_

save_sample_3
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_3
   _Sample.Entry_ID      bmse000055
   _Sample.ID            3
   _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   NADPH                'natural abundance'   1   $NADPH   Solute      2.0     mM   sigma   'Nicotinamide adenine dinucleotide phosphate, reduced tetra(cyclohexylammonium) salt'   bmse000055   3    
     2   D2O                  ?                     ?   ?        Solvent     100     %    ?       ?                                                                                       bmse000055   3    
     3   'sodium phosphate'   ?                     ?   ?        Buffer      50      mM   ?       ?                                                                                       bmse000055   3    
     4   'sodium azide'       ?                     ?   ?        Cytocide    500     uM   ?       ?                                                                                       bmse000055   3    
     5   DSS                  ?                     ?   ?        Reference   0.002   %    ?       ?                                                                                       bmse000055   3    

   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      bmse000055
   _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            8.07   pH   bmse000055   1    
     temperature   298    K    bmse000055   1    

   stop_

save_

save_sample_conditions_2
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_2
   _Sample_condition_list.Entry_ID      bmse000055
   _Sample_condition_list.ID            2

   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   bmse000055   2    
     temperature   298   K    bmse000055   2    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000055
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000055   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000055   1    
     Processing        bmse000055   1    
     'Data analysis'   bmse000055   1    
     'Peak picking'    bmse000055   1    

   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        bmse000055
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  500

save_

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000055
   _NMR_spectrometer.ID              2
   _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      bmse000055
   _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, 0.5 mM'               yes   2   $sample_2   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     2    '1D 1H, 2.0 mM'               yes   3   $sample_3   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     3    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     4    '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     5    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     6    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     7    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     8    '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     9    '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     10   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_500   bmse000055   1    
     11   '2D [1H,13C]-HSQC SW small'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   2   $Bruker_DMX_400   bmse000055   1    
     12   '1D 1H'                       yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     13   '2D [1H,1H]-TOCSY'            yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     14   '1D 13C'                      yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     15   '1D DEPT90'                   yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     16   '1D DEPT135'                  yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     17   '2D [1H,13C]-HSQC'            yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     18   '2D [1H,13C]-HMBC'            yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    
     19   '2D [1H,1H]-COSY'             yes   1   $sample_1   isotropic   2   $sample_conditions_2   1   $Bruker_DMX_500   bmse000055   1    

   stop_

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

     1    1                    text/directory   nmr/set02/                      'NMR experiment directory'   bmse000055   1    
     1    00.png               image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000055   1    
     1    01.png               image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000055   1    
     1    02.png               image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000055   1    
     1    03.png               image/png        nmr/set02/spectra/1H            'Spectral image'             bmse000055   1    
     2    1                    text/directory   nmr/set03/                      'NMR experiment directory'   bmse000055   1    
     2    00.png               image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000055   1    
     2    01.png               image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000055   1    
     2    02.png               image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000055   1    
     2    03.png               image/png        nmr/set03/spectra/1H            'Spectral image'             bmse000055   1    
     3    1                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     3    00.png               image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000055   1    
     3    01.png               image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000055   1    
     3    02.png               image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000055   1    
     3    03.png               image/png        nmr/set01/spectra/1H            'Spectral image'             bmse000055   1    
     3    bmse000055_1h.txt    text/plain       nmr/set01/transitions/1H        'Peak list'                  bmse000055   1    
     4    2                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     4    00.png               image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000055   1    
     4    01.png               image/png        nmr/set01/spectra/HH_TOCSY      'Spectral image'             bmse000055   1    
     5    3                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     5    00.png               image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000055   1    
     5    01.png               image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000055   1    
     5    02.png               image/png        nmr/set01/spectra/13C           'Spectral image'             bmse000055   1    
     3    bmse000055_13c.txt   text/plain       nmr/set01/transitions/13C       'Peak list'                  bmse000055   1    
     6    4                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     6    00.png               image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000055   1    
     6    01.png               image/png        nmr/set01/spectra/DEPT_90       'Spectral image'             bmse000055   1    
     7    5                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     7    00.png               image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000055   1    
     7    01.png               image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000055   1    
     7    02.png               image/png        nmr/set01/spectra/DEPT_135      'Spectral image'             bmse000055   1    
     8    6                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     8    00.png               image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000055   1    
     8    01.png               image/png        nmr/set01/spectra/1H_13C_HSQC   'Spectral image'             bmse000055   1    
     9    7                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     9    00.png               image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000055   1    
     9    01.png               image/png        nmr/set01/spectra/1H_13C_HMBC   'Spectral image'             bmse000055   1    
     10   8                    text/directory   nmr/set01/                      'NMR experiment directory'   bmse000055   1    
     10   00.png               image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000055   1    
     10   01.png               image/png        nmr/set01/spectra/HH_COSY       'Spectral image'             bmse000055   1    
     11   1                    text/directory   nmr/set04/                      'NMR experiment directory'   bmse000055   1    
     12   1                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     12   00.png               image/png        nmr/set05/spectra/1H            'Spectral image'             bmse000055   1    
     12   01.png               image/png        nmr/set05/spectra/1H            'Spectral image'             bmse000055   1    
     12   03.png               image/png        nmr/set05/spectra/1H            'Spectral image'             bmse000055   1    
     13   2                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     13   00.png               image/png        nmr/set05/spectra/HH_TOCSY      'Spectral image'             bmse000055   1    
     13   01.png               image/png        nmr/set05/spectra/HH_TOCSY      'Spectral image'             bmse000055   1    
     14   3                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     14   00.png               image/png        nmr/set05/spectra/13C           'Spectral image'             bmse000055   1    
     14   01.png               image/png        nmr/set05/spectra/13C           'Spectral image'             bmse000055   1    
     14   02.png               image/png        nmr/set05/spectra/13C           'Spectral image'             bmse000055   1    
     15   4                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     15   00.png               image/png        nmr/set05/spectra/DEPT_90       'Spectral image'             bmse000055   1    
     15   01.png               image/png        nmr/set05/spectra/DEPT_90       'Spectral image'             bmse000055   1    
     16   5                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     16   00.png               image/png        nmr/set05/spectra/DEPT_135      'Spectral image'             bmse000055   1    
     16   01.png               image/png        nmr/set05/spectra/DEPT_135      'Spectral image'             bmse000055   1    
     16   02.png               image/png        nmr/set05/spectra/DEPT_135      'Spectral image'             bmse000055   1    
     17   6                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     17   00.png               image/png        nmr/set05/spectra/1H_13C_HSQC   'Spectral image'             bmse000055   1    
     17   01.png               image/png        nmr/set05/spectra/1H_13C_HSQC   'Spectral image'             bmse000055   1    
     18   7                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     18   00.png               image/png        nmr/set05/spectra/1H_13C_HMBC   'Spectral image'             bmse000055   1    
     18   01.png               image/png        nmr/set05/spectra/1H_13C_HMBC   'Spectral image'             bmse000055   1    
     18   02.png               image/png        nmr/set05/spectra/1H_13C_HMBC   'Spectral image'             bmse000055   1    
     18   03.png               image/png        nmr/set05/spectra/1H_13C_HMBC   'Spectral image'             bmse000055   1    
     19   8                    text/directory   nmr/set05/                      'NMR experiment directory'   bmse000055   1    
     19   00.png               image/png        nmr/set05/spectra/HH_COSY       'Spectral image'             bmse000055   1    
     19   01.png               image/png        nmr/set05/spectra/HH_COSY       'Spectral image'             bmse000055   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      bmse000055
   _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   bmse000055   1    
     C   13   DSS   'methyl carbons'   ppm   0.00   internal   direct   1.000000000   bmse000055   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                     bmse000055
   _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, 0.5 mM'               1   $sample_1   bmse000055   1    
     2    '1D 1H, 2.0 mM'               1   $sample_1   bmse000055   1    
     3    '1D 1H'                       1   $sample_1   bmse000055   1    
     4    '2D [1H,1H]-TOCSY'            1   $sample_1   bmse000055   1    
     5    '1D 13C'                      1   $sample_1   bmse000055   1    
     6    '1D DEPT90'                   1   $sample_1   bmse000055   1    
     7    '1D DEPT135'                  1   $sample_1   bmse000055   1    
     8    '2D [1H,13C]-HSQC'            1   $sample_1   bmse000055   1    
     9    '2D [1H,13C]-HMBC'            1   $sample_1   bmse000055   1    
     10   '2D [1H,1H]-COSY'             1   $sample_1   bmse000055   1    
     11   '2D [1H,13C]-HSQC SW small'   1   $sample_1   bmse000055   1    
     12   '1D 1H'                       1   $sample_1   bmse000055   1    
     13   '2D [1H,1H]-TOCSY'            1   $sample_1   bmse000055   1    
     14   '1D 13C'                      1   $sample_1   bmse000055   1    
     15   '1D DEPT90'                   1   $sample_1   bmse000055   1    
     16   '1D DEPT135'                  1   $sample_1   bmse000055   1    
     17   '2D [1H,13C]-HSQC'            1   $sample_1   bmse000055   1    
     18   '2D [1H,13C]-HMBC'            1   $sample_1   bmse000055   1    
     19   '2D [1H,1H]-COSY'             1   $sample_1   bmse000055   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_1   bmse000055   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   H58   H   1    8.2      1   H1    bmse000055   1    
     2    1   1   1   H59   H   1    8.47     1   H2    bmse000055   1    
     3    1   1   1   H49   H   1    4.77     4   H3    bmse000055   1    
     4    1   1   1   H52   H   1    5.96     1   H4    bmse000055   1    
     5    1   1   1   H53   H   1    6.92     1   H5    bmse000055   1    
     6    1   1   1   H50   H   1    2.75     1   H6    bmse000055   1    
     7    1   1   1   H51   H   1    2.75     1   H7    bmse000055   1    
     8    1   1   1   H63   H   1    4.6      1   H8    bmse000055   1    
     9    1   1   1   H62   H   1    4.395    4   H9    bmse000055   1    
     10   1   1   1   H62   H   1    4.193    4   H9    bmse000055   1    
     11   1   1   1   H62   H   1    4.054    4   H9    bmse000055   1    
     12   1   1   1   H65   H   1    4.96     1   H10   bmse000055   1    
     13   1   1   1   H64   H   1    4.395    4   H11   bmse000055   1    
     14   1   1   1   H64   H   1    4.193    4   H11   bmse000055   1    
     15   1   1   1   H64   H   1    4.054    4   H11   bmse000055   1    
     16   1   1   1   H61   H   1    4.395    4   H12   bmse000055   1    
     17   1   1   1   H61   H   1    4.193    4   H12   bmse000055   1    
     18   1   1   1   H61   H   1    4.054    4   H12   bmse000055   1    
     19   1   1   1   H60   H   1    4.395    4   H13   bmse000055   1    
     20   1   1   1   H60   H   1    4.193    4   H13   bmse000055   1    
     21   1   1   1   H60   H   1    4.054    4   H13   bmse000055   1    
     22   1   1   1   H67   H   1    6.2      1   H14   bmse000055   1    
     23   1   1   1   H66   H   1    4.77     4   H15   bmse000055   1    
     24   1   1   1   H56   H   1    4.295    4   H16   bmse000055   1    
     25   1   1   1   H56   H   1    4.193    4   H16   bmse000055   1    
     26   1   1   1   H56   H   1    4.054    4   H16   bmse000055   1    
     27   1   1   1   H57   H   1    4.295    4   H17   bmse000055   1    
     28   1   1   1   H57   H   1    4.193    4   H17   bmse000055   1    
     29   1   1   1   H57   H   1    4.054    4   H17   bmse000055   1    
     30   1   1   1   H54   H   1    4.295    4   H18   bmse000055   1    
     31   1   1   1   H54   H   1    4.193    4   H18   bmse000055   1    
     32   1   1   1   H54   H   1    4.054    4   H18   bmse000055   1    
     33   1   1   1   H55   H   1    4.295    4   H19   bmse000055   1    
     34   1   1   1   H55   H   1    4.193    4   H19   bmse000055   1    
     35   1   1   1   H55   H   1    4.054    4   H19   bmse000055   1    
     36   1   1   1   C7    C   13   155.4    1   C27   bmse000055   1    
     37   1   1   1   C8    C   13   142.74   1   C28   bmse000055   1    
     38   1   1   1   C12   C   13   121.39   1   C29   bmse000055   1    
     39   1   1   1   C19   C   13   151.65   1   C30   bmse000055   1    
     40   1   1   1   C17   C   13   158.23   1   C31   bmse000055   1    
     41   1   1   1   C1    C   13   108.07   1   C32   bmse000055   1    
     42   1   1   1   C3    C   13   126.49   1   C33   bmse000055   1    
     43   1   1   1   C4    C   13   141.09   1   C34   bmse000055   1    
     44   1   1   1   C9    C   13   102.6    1   C35   bmse000055   1    
     45   1   1   1   C18   C   13   175.43   1   C36   bmse000055   1    
     46   1   1   1   C2    C   13   24.67    1   C37   bmse000055   1    
     47   1   1   1   C14   C   13   72.85    1   C38   bmse000055   1    
     48   1   1   1   C13   C   13   85.658   4   C39   bmse000055   1    
     49   1   1   1   C13   C   13   85.126   4   C39   bmse000055   1    
     50   1   1   1   C13   C   13   73.52    4   C39   bmse000055   1    
     51   1   1   1   C13   C   13   73.346   4   C39   bmse000055   1    
     52   1   1   1   C16   C   13   79.26    1   C40   bmse000055   1    
     53   1   1   1   C15   C   13   85.658   4   C41   bmse000055   1    
     54   1   1   1   C15   C   13   85.126   4   C41   bmse000055   1    
     55   1   1   1   C15   C   13   73.52    4   C41   bmse000055   1    
     56   1   1   1   C15   C   13   73.346   4   C41   bmse000055   1    
     57   1   1   1   C11   C   13   85.658   4   C42   bmse000055   1    
     58   1   1   1   C11   C   13   85.126   4   C42   bmse000055   1    
     59   1   1   1   C11   C   13   73.52    4   C42   bmse000055   1    
     60   1   1   1   C11   C   13   73.346   4   C42   bmse000055   1    
     61   1   1   1   C10   C   13   85.658   4   C43   bmse000055   1    
     62   1   1   1   C10   C   13   85.126   4   C43   bmse000055   1    
     63   1   1   1   C10   C   13   73.52    4   C43   bmse000055   1    
     64   1   1   1   C10   C   13   73.346   4   C43   bmse000055   1    
     65   1   1   1   C21   C   13   89.53    1   C44   bmse000055   1    
     66   1   1   1   C20   C   13   97.74    1   C45   bmse000055   1    
     67   1   1   1   C6    C   13   68.596   4   C46   bmse000055   1    
     68   1   1   1   C6    C   13   68.05    4   C46   bmse000055   1    
     69   1   1   1   C5    C   13   68.596   4   C47   bmse000055   1    
     70   1   1   1   C5    C   13   68.05    4   C47   bmse000055   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    3    bmse000055   1    
     1    23   bmse000055   1    
     2    9    bmse000055   1    
     2    13   bmse000055   1    
     2    16   bmse000055   1    
     2    19   bmse000055   1    
     3    10   bmse000055   1    
     3    14   bmse000055   1    
     3    17   bmse000055   1    
     3    20   bmse000055   1    
     3    25   bmse000055   1    
     3    28   bmse000055   1    
     3    31   bmse000055   1    
     3    34   bmse000055   1    
     4    11   bmse000055   1    
     4    15   bmse000055   1    
     4    18   bmse000055   1    
     4    21   bmse000055   1    
     4    26   bmse000055   1    
     4    29   bmse000055   1    
     4    32   bmse000055   1    
     4    35   bmse000055   1    
     5    24   bmse000055   1    
     5    27   bmse000055   1    
     5    30   bmse000055   1    
     5    33   bmse000055   1    
     6    48   bmse000055   1    
     6    53   bmse000055   1    
     6    57   bmse000055   1    
     6    61   bmse000055   1    
     7    49   bmse000055   1    
     7    54   bmse000055   1    
     7    58   bmse000055   1    
     7    62   bmse000055   1    
     8    50   bmse000055   1    
     8    55   bmse000055   1    
     8    59   bmse000055   1    
     8    63   bmse000055   1    
     9    51   bmse000055   1    
     9    56   bmse000055   1    
     9    60   bmse000055   1    
     9    64   bmse000055   1    
     10   67   bmse000055   1    
     10   69   bmse000055   1    
     11   68   bmse000055   1    
     11   70   bmse000055   1    

   stop_

save_

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

save_spectral_peak_1Hp5
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1Hp5
   _Spectral_peak_list.Entry_ID                       bmse000055
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      2
   _Spectral_peak_list.Sample_label                   $sample_2
   _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, 0.5 mM'
   _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'   6493.50649350649   bmse000055   1    

   stop_

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

     1   $software_1   bmse000055   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000055   1    
     2    bmse000055   1    
     3    bmse000055   1    
     4    bmse000055   1    
     5    bmse000055   1    
     6    bmse000055   1    
     7    bmse000055   1    
     8    bmse000055   1    
     9    bmse000055   1    
     10   bmse000055   1    
     11   bmse000055   1    
     12   bmse000055   1    
     13   bmse000055   1    
     14   bmse000055   1    
     15   bmse000055   1    
     16   bmse000055   1    
     17   bmse000055   1    
     18   bmse000055   1    
     19   bmse000055   1    
     20   bmse000055   1    
     21   bmse000055   1    
     22   bmse000055   1    
     23   bmse000055   1    
     24   bmse000055   1    
     25   bmse000055   1    
     26   bmse000055   1    
     27   bmse000055   1    
     28   bmse000055   1    
     29   bmse000055   1    
     30   bmse000055   1    
     31   bmse000055   1    
     32   bmse000055   1    
     33   bmse000055   1    
     34   bmse000055   1    
     35   bmse000055   1    
     36   bmse000055   1    
     37   bmse000055   1    
     38   bmse000055   1    
     39   bmse000055   1    
     40   bmse000055   1    
     41   bmse000055   1    
     42   bmse000055   1    
     43   bmse000055   1    
     44   bmse000055   1    
     45   bmse000055   1    
     46   bmse000055   1    
     47   bmse000055   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    3.93   Height   bmse000055   1    
     2    0.90   Height   bmse000055   1    
     3    2.85   Height   bmse000055   1    
     4    2.25   Height   bmse000055   1    
     5    1.80   Height   bmse000055   1    
     6    1.82   Height   bmse000055   1    
     7    0.94   Height   bmse000055   1    
     8    0.97   Height   bmse000055   1    
     9    0.35   Height   bmse000055   1    
     10   0.56   Height   bmse000055   1    
     11   0.40   Height   bmse000055   1    
     12   0.48   Height   bmse000055   1    
     13   0.53   Height   bmse000055   1    
     14   0.60   Height   bmse000055   1    
     15   0.26   Height   bmse000055   1    
     16   0.29   Height   bmse000055   1    
     17   0.98   Height   bmse000055   1    
     18   1.65   Height   bmse000055   1    
     19   0.91   Height   bmse000055   1    
     20   0.99   Height   bmse000055   1    
     21   0.64   Height   bmse000055   1    
     22   0.62   Height   bmse000055   1    
     23   0.90   Height   bmse000055   1    
     24   0.88   Height   bmse000055   1    
     25   0.31   Height   bmse000055   1    
     26   1.12   Height   bmse000055   1    
     27   1.12   Height   bmse000055   1    
     28   1.77   Height   bmse000055   1    
     29   1.92   Height   bmse000055   1    
     30   1.59   Height   bmse000055   1    
     31   1.00   Height   bmse000055   1    
     32   1.27   Height   bmse000055   1    
     33   0.89   Height   bmse000055   1    
     34   1.33   Height   bmse000055   1    
     35   2.20   Height   bmse000055   1    
     36   0.27   Height   bmse000055   1    
     37   0.59   Height   bmse000055   1    
     38   0.60   Height   bmse000055   1    
     39   0.59   Height   bmse000055   1    
     40   1.01   Height   bmse000055   1    
     41   0.84   Height   bmse000055   1    
     42   0.87   Height   bmse000055   1    
     43   0.54   Height   bmse000055   1    
     44   0.48   Height   bmse000055   1    
     45   0.60   Height   bmse000055   1    
     46   1.09   Height   bmse000055   1    
     47   0.61   Height   bmse000055   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   8.4687   bmse000055   1    
     2    1   8.4444   bmse000055   1    
     3    1   8.2284   bmse000055   1    
     4    1   6.9176   bmse000055   1    
     5    1   6.2097   bmse000055   1    
     6    1   6.2004   bmse000055   1    
     7    1   5.9556   bmse000055   1    
     8    1   5.9395   bmse000055   1    
     9    1   4.9520   bmse000055   1    
     10   1   4.9424   bmse000055   1    
     11   1   4.9328   bmse000055   1    
     12   1   4.9281   bmse000055   1    
     13   1   4.7591   bmse000055   1    
     14   1   4.7434   bmse000055   1    
     15   1   4.6168   bmse000055   1    
     16   1   4.6043   bmse000055   1    
     17   1   4.5943   bmse000055   1    
     18   1   4.5843   bmse000055   1    
     19   1   4.5742   bmse000055   1    
     20   1   4.3753   bmse000055   1    
     21   1   4.3073   bmse000055   1    
     22   1   4.3037   bmse000055   1    
     23   1   4.2845   bmse000055   1    
     24   1   4.2802   bmse000055   1    
     25   1   4.2427   bmse000055   1    
     26   1   4.2208   bmse000055   1    
     27   1   4.2177   bmse000055   1    
     28   1   4.2099   bmse000055   1    
     29   1   4.2068   bmse000055   1    
     30   1   4.1721   bmse000055   1    
     31   1   4.1610   bmse000055   1    
     32   1   4.1572   bmse000055   1    
     33   1   4.1465   bmse000055   1    
     34   1   4.0540   bmse000055   1    
     35   1   4.0362   bmse000055   1    
     36   1   3.6658   bmse000055   1    
     37   1   3.6521   bmse000055   1    
     38   1   3.6379   bmse000055   1    
     39   1   2.8369   bmse000055   1    
     40   1   2.8005   bmse000055   1    
     41   1   2.7324   bmse000055   1    
     42   1   2.7255   bmse000055   1    
     43   1   2.6961   bmse000055   1    
     44   1   2.6891   bmse000055   1    
     45   1   1.1872   bmse000055   1    
     46   1   1.1732   bmse000055   1    
     47   1   1.1590   bmse000055   1    

   stop_

save_

save_spectral_peak_1H_2
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H_2
   _Spectral_peak_list.Entry_ID                       bmse000055
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      3
   _Spectral_peak_list.Sample_label                   $sample_3
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  2
   _Spectral_peak_list.Experiment_name                '1D 1H, 2.0 mM'
   _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'   6493.50649350649   bmse000055   2    

   stop_

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

     1   $software_1   bmse000055   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000055   2    
     2    bmse000055   2    
     3    bmse000055   2    
     4    bmse000055   2    
     5    bmse000055   2    
     6    bmse000055   2    
     7    bmse000055   2    
     8    bmse000055   2    
     9    bmse000055   2    
     10   bmse000055   2    
     11   bmse000055   2    
     12   bmse000055   2    
     13   bmse000055   2    
     14   bmse000055   2    
     15   bmse000055   2    
     16   bmse000055   2    
     17   bmse000055   2    
     18   bmse000055   2    
     19   bmse000055   2    
     20   bmse000055   2    
     21   bmse000055   2    
     22   bmse000055   2    
     23   bmse000055   2    
     24   bmse000055   2    
     25   bmse000055   2    
     26   bmse000055   2    
     27   bmse000055   2    
     28   bmse000055   2    
     29   bmse000055   2    
     30   bmse000055   2    
     31   bmse000055   2    
     32   bmse000055   2    
     33   bmse000055   2    
     34   bmse000055   2    
     35   bmse000055   2    
     36   bmse000055   2    
     37   bmse000055   2    
     38   bmse000055   2    
     39   bmse000055   2    
     40   bmse000055   2    
     41   bmse000055   2    
     42   bmse000055   2    
     43   bmse000055   2    
     44   bmse000055   2    
     45   bmse000055   2    
     46   bmse000055   2    
     47   bmse000055   2    
     48   bmse000055   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    15.00   Height   bmse000055   2    
     2    1.45    Height   bmse000055   2    
     3    11.47   Height   bmse000055   2    
     4    9.89    Height   bmse000055   2    
     5    7.33    Height   bmse000055   2    
     6    7.30    Height   bmse000055   2    
     7    3.93    Height   bmse000055   2    
     8    4.03    Height   bmse000055   2    
     9    1.12    Height   bmse000055   2    
     10   1.93    Height   bmse000055   2    
     11   1.68    Height   bmse000055   2    
     12   0.84    Height   bmse000055   2    
     13   2.01    Height   bmse000055   2    
     14   2.24    Height   bmse000055   2    
     15   0.83    Height   bmse000055   2    
     16   1.03    Height   bmse000055   2    
     17   3.89    Height   bmse000055   2    
     18   6.39    Height   bmse000055   2    
     19   3.40    Height   bmse000055   2    
     20   0.73    Height   bmse000055   2    
     21   4.20    Height   bmse000055   2    
     22   4.26    Height   bmse000055   2    
     23   2.38    Height   bmse000055   2    
     24   2.44    Height   bmse000055   2    
     25   3.64    Height   bmse000055   2    
     26   3.57    Height   bmse000055   2    
     27   0.93    Height   bmse000055   2    
     28   4.56    Height   bmse000055   2    
     29   4.76    Height   bmse000055   2    
     30   8.30    Height   bmse000055   2    
     31   6.44    Height   bmse000055   2    
     32   4.14    Height   bmse000055   2    
     33   5.08    Height   bmse000055   2    
     34   3.29    Height   bmse000055   2    
     35   5.85    Height   bmse000055   2    
     36   9.80    Height   bmse000055   2    
     37   1.76    Height   bmse000055   2    
     38   1.82    Height   bmse000055   2    
     39   0.63    Height   bmse000055   2    
     40   2.05    Height   bmse000055   2    
     41   4.01    Height   bmse000055   2    
     42   3.30    Height   bmse000055   2    
     43   3.46    Height   bmse000055   2    
     44   1.75    Height   bmse000055   2    
     45   1.69    Height   bmse000055   2    
     46   1.96    Height   bmse000055   2    
     47   3.78    Height   bmse000055   2    
     48   1.94    Height   bmse000055   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   8.4689   bmse000055   2    
     2    1   8.4446   bmse000055   2    
     3    1   8.2283   bmse000055   2    
     4    1   6.9175   bmse000055   2    
     5    1   6.2095   bmse000055   2    
     6    1   6.2004   bmse000055   2    
     7    1   5.9556   bmse000055   2    
     8    1   5.9392   bmse000055   2    
     9    1   4.9519   bmse000055   2    
     10   1   4.9425   bmse000055   2    
     11   1   4.9288   bmse000055   2    
     12   1   4.9189   bmse000055   2    
     13   1   4.7590   bmse000055   2    
     14   1   4.7438   bmse000055   2    
     15   1   4.6158   bmse000055   2    
     16   1   4.6046   bmse000055   2    
     17   1   4.5944   bmse000055   2    
     18   1   4.5844   bmse000055   2    
     19   1   4.5743   bmse000055   2    
     20   1   4.3999   bmse000055   2    
     21   1   4.3807   bmse000055   2    
     22   1   4.3755   bmse000055   2    
     23   1   4.3075   bmse000055   2    
     24   1   4.3036   bmse000055   2    
     25   1   4.2842   bmse000055   2    
     26   1   4.2801   bmse000055   2    
     27   1   4.2432   bmse000055   2    
     28   1   4.2206   bmse000055   2    
     29   1   4.2178   bmse000055   2    
     30   1   4.2070   bmse000055   2    
     31   1   4.1722   bmse000055   2    
     32   1   4.1608   bmse000055   2    
     33   1   4.1573   bmse000055   2    
     34   1   4.1463   bmse000055   2    
     35   1   4.0544   bmse000055   2    
     36   1   4.0362   bmse000055   2    
     37   1   3.6520   bmse000055   2    
     38   1   3.6378   bmse000055   2    
     39   1   3.6237   bmse000055   2    
     40   1   2.8367   bmse000055   2    
     41   1   2.8007   bmse000055   2    
     42   1   2.7321   bmse000055   2    
     43   1   2.7259   bmse000055   2    
     44   1   2.6963   bmse000055   2    
     45   1   2.6890   bmse000055   2    
     46   1   1.1875   bmse000055   2    
     47   1   1.1732   bmse000055   2    
     48   1   1.1590   bmse000055   2    

   stop_

save_

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                       bmse000055
   _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 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'   6493.50649350649   bmse000055   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

     1   $software_1   bmse000055   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000055   3    
     2    bmse000055   3    
     3    bmse000055   3    
     4    bmse000055   3    
     5    bmse000055   3    
     6    bmse000055   3    
     7    bmse000055   3    
     8    bmse000055   3    
     9    bmse000055   3    
     10   bmse000055   3    
     11   bmse000055   3    
     12   bmse000055   3    
     13   bmse000055   3    

   stop_

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

     1    1     0.5   integration   bmse000055   3    
     2    1     0.5   integration   bmse000055   3    
     3    1     0.5   integration   bmse000055   3    
     4    1     0.5   integration   bmse000055   3    
     5    1     0.5   integration   bmse000055   3    
     6    0.5   ?     integration   bmse000055   3    
     7    0.3   ?     integration   bmse000055   3    
     8    1     0.5   integration   bmse000055   3    
     9    1     0.5   integration   bmse000055   3    
     10   1     0.5   integration   bmse000055   3    
     11   3.5   ?     integration   bmse000055   3    
     12   3     0.5   integration   bmse000055   3    
     13   2     0.5   integration   bmse000055   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   8.47   s   bmse000055   3    
     2    1   8.2    s   bmse000055   3    
     3    1   6.92   s   bmse000055   3    
     4    1   6.2    d   bmse000055   3    
     5    1   5.96   d   bmse000055   3    
     6    1   4.96   m   bmse000055   3    
     7    1   4.77   m   bmse000055   3    
     8    1   4.6    m   bmse000055   3    
     9    1   4.4    m   bmse000055   3    
     10   1   4.3    m   bmse000055   3    
     11   1   4.19   m   bmse000055   3    
     12   1   4.05   m   bmse000055   3    
     13   1   2.75   m   bmse000055   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_assembly_ID
      _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   8.47   1   1   1   1   H59   bmse000055   3    
     2    1   8.2    1   1   1   1   H58   bmse000055   3    
     3    1   6.92   1   1   1   1   H53   bmse000055   3    
     4    1   6.2    1   1   1   1   H67   bmse000055   3    
     5    1   5.96   1   1   1   1   H52   bmse000055   3    
     6    1   4.96   1   1   1   1   H65   bmse000055   3    
     7    1   4.77   1   1   1   1   H66   bmse000055   3    
     7    1   4.77   1   1   1   1   H49   bmse000055   3    
     8    1   4.6    1   1   1   1   H63   bmse000055   3    
     9    1   4.4    1   1   1   1   H64   bmse000055   3    
     9    1   4.4    1   1   1   1   H61   bmse000055   3    
     9    1   4.4    1   1   1   1   H60   bmse000055   3    
     9    1   4.4    1   1   1   1   H62   bmse000055   3    
     10   1   4.3    1   1   1   1   H56   bmse000055   3    
     10   1   4.3    1   1   1   1   H57   bmse000055   3    
     10   1   4.3    1   1   1   1   H54   bmse000055   3    
     10   1   4.3    1   1   1   1   H55   bmse000055   3    
     11   1   4.19   1   1   1   1   H64   bmse000055   3    
     11   1   4.19   1   1   1   1   H61   bmse000055   3    
     11   1   4.19   1   1   1   1   H60   bmse000055   3    
     11   1   4.19   1   1   1   1   H56   bmse000055   3    
     11   1   4.19   1   1   1   1   H57   bmse000055   3    
     11   1   4.19   1   1   1   1   H54   bmse000055   3    
     11   1   4.19   1   1   1   1   H55   bmse000055   3    
     11   1   4.19   1   1   1   1   H62   bmse000055   3    
     12   1   4.05   1   1   1   1   H64   bmse000055   3    
     12   1   4.05   1   1   1   1   H61   bmse000055   3    
     12   1   4.05   1   1   1   1   H60   bmse000055   3    
     12   1   4.05   1   1   1   1   H56   bmse000055   3    
     12   1   4.05   1   1   1   1   H57   bmse000055   3    
     12   1   4.05   1   1   1   1   H54   bmse000055   3    
     12   1   4.05   1   1   1   1   H55   bmse000055   3    
     12   1   4.05   1   1   1   1   H62   bmse000055   3    
     13   1   2.75   1   1   1   1   H50   bmse000055   3    
     13   1   2.75   1   1   1   1   H51   bmse000055   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000055   3    
     2    bmse000055   3    
     3    bmse000055   3    
     4    bmse000055   3    
     5    bmse000055   3    
     6    bmse000055   3    
     7    bmse000055   3    
     8    bmse000055   3    
     9    bmse000055   3    
     10   bmse000055   3    
     11   bmse000055   3    
     12   bmse000055   3    
     13   bmse000055   3    
     14   bmse000055   3    
     15   bmse000055   3    
     16   bmse000055   3    
     17   bmse000055   3    
     18   bmse000055   3    
     19   bmse000055   3    
     20   bmse000055   3    
     21   bmse000055   3    
     22   bmse000055   3    
     23   bmse000055   3    
     24   bmse000055   3    
     25   bmse000055   3    
     26   bmse000055   3    
     27   bmse000055   3    
     28   bmse000055   3    
     29   bmse000055   3    
     30   bmse000055   3    
     31   bmse000055   3    
     32   bmse000055   3    
     33   bmse000055   3    
     34   bmse000055   3    
     35   bmse000055   3    
     36   bmse000055   3    
     37   bmse000055   3    
     38   bmse000055   3    
     39   bmse000055   3    
     40   bmse000055   3    
     41   bmse000055   3    

   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    66580284   Height   bmse000055   3    
     2    56239868   Height   bmse000055   3    
     3    53572592   Height   bmse000055   3    
     4    38124436   Height   bmse000055   3    
     5    36999732   Height   bmse000055   3    
     6    21999436   Height   bmse000055   3    
     7    23220888   Height   bmse000055   3    
     8    5352126    Height   bmse000055   3    
     9    9289655    Height   bmse000055   3    
     10   8381622    Height   bmse000055   3    
     11   3506570    Height   bmse000055   3    
     12   10078691   Height   bmse000055   3    
     13   9987116    Height   bmse000055   3    
     14   18864430   Height   bmse000055   3    
     15   31432298   Height   bmse000055   3    
     16   16522323   Height   bmse000055   3    
     17   27679880   Height   bmse000055   3    
     18   27613014   Height   bmse000055   3    
     19   14398716   Height   bmse000055   3    
     20   22316590   Height   bmse000055   3    
     21   36707324   Height   bmse000055   3    
     22   54781856   Height   bmse000055   3    
     23   17768706   Height   bmse000055   3    
     24   31500156   Height   bmse000055   3    
     25   28243770   Height   bmse000055   3    
     26   17240482   Height   bmse000055   3    
     27   35391284   Height   bmse000055   3    
     28   58878708   Height   bmse000055   3    
     29   1788550    Height   bmse000055   3    
     30   6721452    Height   bmse000055   3    
     31   6990754    Height   bmse000055   3    
     32   1884180    Height   bmse000055   3    
     33   10671858   Height   bmse000055   3    
     34   23628626   Height   bmse000055   3    
     35   19544898   Height   bmse000055   3    
     36   20903614   Height   bmse000055   3    
     37   9394493    Height   bmse000055   3    
     38   8971507    Height   bmse000055   3    
     39   7429835    Height   bmse000055   3    
     40   15349043   Height   bmse000055   3    
     41   7604031    Height   bmse000055   3    

   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   8.472   bmse000055   3    
     2    1   8.202   bmse000055   3    
     3    1   6.921   bmse000055   3    
     4    1   6.208   bmse000055   3    
     5    1   6.198   bmse000055   3    
     6    1   5.966   bmse000055   3    
     7    1   5.949   bmse000055   3    
     8    1   4.967   bmse000055   3    
     9    1   4.957   bmse000055   3    
     10   1   4.945   bmse000055   3    
     11   1   4.935   bmse000055   3    
     12   1   4.774   bmse000055   3    
     13   1   4.760   bmse000055   3    
     14   1   4.609   bmse000055   3    
     15   1   4.600   bmse000055   3    
     16   1   4.590   bmse000055   3    
     17   1   4.396   bmse000055   3    
     18   1   4.393   bmse000055   3    
     19   1   4.311   bmse000055   3    
     20   1   4.288   bmse000055   3    
     21   1   4.223   bmse000055   3    
     22   1   4.214   bmse000055   3    
     23   1   4.191   bmse000055   3    
     24   1   4.180   bmse000055   3    
     25   1   4.166   bmse000055   3    
     26   1   4.155   bmse000055   3    
     27   1   4.062   bmse000055   3    
     28   1   4.043   bmse000055   3    
     29   1   3.669   bmse000055   3    
     30   1   3.655   bmse000055   3    
     31   1   3.640   bmse000055   3    
     32   1   3.626   bmse000055   3    
     33   1   2.828   bmse000055   3    
     34   1   2.792   bmse000055   3    
     35   1   2.736   bmse000055   3    
     36   1   2.730   bmse000055   3    
     37   1   2.699   bmse000055   3    
     38   1   2.693   bmse000055   3    
     39   1   1.190   bmse000055   3    
     40   1   1.176   bmse000055   3    
     41   1   1.162   bmse000055   3    

   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                       bmse000055
   _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 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'   29761.9047619048   bmse000055   4    

   stop_

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

     1   $software_1   bmse000055   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000055   4    
     2    bmse000055   4    
     3    bmse000055   4    
     4    bmse000055   4    
     5    bmse000055   4    
     6    bmse000055   4    
     7    bmse000055   4    
     8    bmse000055   4    
     9    bmse000055   4    
     10   bmse000055   4    
     11   bmse000055   4    
     12   bmse000055   4    
     13   bmse000055   4    
     14   bmse000055   4    
     15   bmse000055   4    
     16   bmse000055   4    
     17   bmse000055   4    
     18   bmse000055   4    
     19   bmse000055   4    
     20   bmse000055   4    
     21   bmse000055   4    

   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   175.43   ?   bmse000055   4    
     2    1   158.23   ?   bmse000055   4    
     3    1   155.4    ?   bmse000055   4    
     4    1   151.65   ?   bmse000055   4    
     5    1   142.74   ?   bmse000055   4    
     6    1   141.09   ?   bmse000055   4    
     7    1   126.49   ?   bmse000055   4    
     8    1   121.39   ?   bmse000055   4    
     9    1   108.07   ?   bmse000055   4    
     10   1   102.6    ?   bmse000055   4    
     11   1   97.74    ?   bmse000055   4    
     12   1   89.53    d   bmse000055   4    
     13   1   85.66    t   bmse000055   4    
     14   1   85.13    t   bmse000055   4    
     15   1   79.26    d   bmse000055   4    
     16   1   73.52    ?   bmse000055   4    
     17   1   73.35    ?   bmse000055   4    
     18   1   72.85    ?   bmse000055   4    
     19   1   68.6     ?   bmse000055   4    
     20   1   68.05    ?   bmse000055   4    
     21   1   24.67    ?   bmse000055   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_assembly_ID
      _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   175.43   1   1   1   1   C18   bmse000055   4    
     2    1   158.23   1   1   1   1   C17   bmse000055   4    
     3    1   155.4    1   1   1   1   C7    bmse000055   4    
     4    1   151.65   1   1   1   1   C19   bmse000055   4    
     5    1   142.74   1   1   1   1   C8    bmse000055   4    
     6    1   141.09   1   1   1   1   C4    bmse000055   4    
     7    1   126.49   1   1   1   1   C3    bmse000055   4    
     8    1   121.39   1   1   1   1   C12   bmse000055   4    
     9    1   108.07   1   1   1   1   C1    bmse000055   4    
     10   1   102.6    1   1   1   1   C9    bmse000055   4    
     11   1   97.74    1   1   1   1   C20   bmse000055   4    
     12   1   89.53    1   1   1   1   C21   bmse000055   4    
     13   1   85.66    1   1   1   1   C13   bmse000055   4    
     13   1   85.66    1   1   1   1   C15   bmse000055   4    
     13   1   85.66    1   1   1   1   C11   bmse000055   4    
     13   1   85.66    1   1   1   1   C10   bmse000055   4    
     14   1   85.13    1   1   1   1   C13   bmse000055   4    
     14   1   85.13    1   1   1   1   C15   bmse000055   4    
     14   1   85.13    1   1   1   1   C11   bmse000055   4    
     14   1   85.13    1   1   1   1   C10   bmse000055   4    
     15   1   79.26    1   1   1   1   C16   bmse000055   4    
     16   1   73.52    1   1   1   1   C13   bmse000055   4    
     16   1   73.52    1   1   1   1   C15   bmse000055   4    
     16   1   73.52    1   1   1   1   C11   bmse000055   4    
     16   1   73.52    1   1   1   1   C10   bmse000055   4    
     17   1   73.35    1   1   1   1   C13   bmse000055   4    
     17   1   73.35    1   1   1   1   C15   bmse000055   4    
     17   1   73.35    1   1   1   1   C11   bmse000055   4    
     17   1   73.35    1   1   1   1   C10   bmse000055   4    
     18   1   72.85    1   1   1   1   C14   bmse000055   4    
     19   1   68.6     1   1   1   1   C6    bmse000055   4    
     19   1   68.6     1   1   1   1   C5    bmse000055   4    
     20   1   68.05    1   1   1   1   C6    bmse000055   4    
     20   1   68.05    1   1   1   1   C5    bmse000055   4    
     21   1   24.67    1   1   1   1   C2    bmse000055   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000055   4    
     2    bmse000055   4    
     3    bmse000055   4    
     4    bmse000055   4    
     5    bmse000055   4    
     6    bmse000055   4    
     7    bmse000055   4    
     8    bmse000055   4    
     9    bmse000055   4    
     10   bmse000055   4    
     11   bmse000055   4    
     12   bmse000055   4    
     13   bmse000055   4    
     14   bmse000055   4    
     15   bmse000055   4    
     16   bmse000055   4    
     17   bmse000055   4    
     18   bmse000055   4    
     19   bmse000055   4    
     20   bmse000055   4    
     21   bmse000055   4    
     22   bmse000055   4    
     23   bmse000055   4    
     24   bmse000055   4    
     25   bmse000055   4    

   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    35971844   Height   bmse000055   4    
     2    41347560   Height   bmse000055   4    
     3    50484684   Height   bmse000055   4    
     4    32854530   Height   bmse000055   4    
     5    36648264   Height   bmse000055   4    
     6    54825924   Height   bmse000055   4    
     7    45936164   Height   bmse000055   4    
     8    34742012   Height   bmse000055   4    
     9    56335788   Height   bmse000055   4    
     10   56841672   Height   bmse000055   4    
     11   68384600   Height   bmse000055   4    
     12   26027690   Height   bmse000055   4    
     13   27264086   Height   bmse000055   4    
     14   18807388   Height   bmse000055   4    
     15   25572886   Height   bmse000055   4    
     16   23110776   Height   bmse000055   4    
     17   32160370   Height   bmse000055   4    
     18   31725704   Height   bmse000055   4    
     19   62485464   Height   bmse000055   4    
     20   56910480   Height   bmse000055   4    
     21   46162384   Height   bmse000055   4    
     22   26208480   Height   bmse000055   4    
     23   26106950   Height   bmse000055   4    
     24   43186928   Height   bmse000055   4    
     25   30309900   Height   bmse000055   4    

   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   175.446   bmse000055   4    
     2    1   158.245   bmse000055   4    
     3    1   155.424   bmse000055   4    
     4    1   151.666   bmse000055   4    
     5    1   142.765   bmse000055   4    
     6    1   141.113   bmse000055   4    
     7    1   126.508   bmse000055   4    
     8    1   121.411   bmse000055   4    
     9    1   108.086   bmse000055   4    
     10   1   102.615   bmse000055   4    
     11   1   97.758    bmse000055   4    
     12   1   89.574    bmse000055   4    
     13   1   89.509    bmse000055   4    
     14   1   85.710    bmse000055   4    
     15   1   85.674    bmse000055   4    
     16   1   85.145    bmse000055   4    
     17   1   79.294    bmse000055   4    
     18   1   79.256    bmse000055   4    
     19   1   73.538    bmse000055   4    
     20   1   73.364    bmse000055   4    
     21   1   72.858    bmse000055   4    
     22   1   68.612    bmse000055   4    
     23   1   68.067    bmse000055   4    
     24   1   24.678    bmse000055   4    
     25   1   19.572    bmse000055   4    

   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                       bmse000055
   _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                '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'   29761.9047619048   bmse000055   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   bmse000055   5    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000055   5    
     2    bmse000055   5    
     3    bmse000055   5    
     4    bmse000055   5    
     5    bmse000055   5    
     6    bmse000055   5    
     7    bmse000055   5    
     8    bmse000055   5    
     9    bmse000055   5    
     10   bmse000055   5    
     11   bmse000055   5    
     12   bmse000055   5    
     13   bmse000055   5    

   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   155.4    ?   bmse000055   5    
     2    1   142.74   ?   bmse000055   5    
     3    1   141.09   ?   bmse000055   5    
     4    1   126.48   ?   bmse000055   5    
     5    1   108.07   ?   bmse000055   5    
     6    1   97.74    ?   bmse000055   5    
     7    1   89.53    d   bmse000055   5    
     8    1   85.66    ?   bmse000055   5    
     9    1   85.13    ?   bmse000055   5    
     10   1   79.26    d   bmse000055   5    
     11   1   73.52    ?   bmse000055   5    
     12   1   73.35    ?   bmse000055   5    
     13   1   72.85    ?   bmse000055   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_assembly_ID
      _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   155.4    1   1   1   1   C7    bmse000055   5    
     2    1   142.74   1   1   1   1   C8    bmse000055   5    
     3    1   141.09   1   1   1   1   C4    bmse000055   5    
     4    1   126.48   1   1   1   1   C3    bmse000055   5    
     5    1   108.07   1   1   1   1   C1    bmse000055   5    
     6    1   97.74    1   1   1   1   C20   bmse000055   5    
     7    1   89.53    1   1   1   1   C21   bmse000055   5    
     8    1   85.66    1   1   1   1   C13   bmse000055   5    
     8    1   85.66    1   1   1   1   C15   bmse000055   5    
     8    1   85.66    1   1   1   1   C11   bmse000055   5    
     8    1   85.66    1   1   1   1   C10   bmse000055   5    
     9    1   85.13    1   1   1   1   C13   bmse000055   5    
     9    1   85.13    1   1   1   1   C15   bmse000055   5    
     9    1   85.13    1   1   1   1   C11   bmse000055   5    
     9    1   85.13    1   1   1   1   C10   bmse000055   5    
     10   1   79.26    1   1   1   1   C16   bmse000055   5    
     11   1   73.52    1   1   1   1   C13   bmse000055   5    
     11   1   73.52    1   1   1   1   C15   bmse000055   5    
     11   1   73.52    1   1   1   1   C11   bmse000055   5    
     11   1   73.52    1   1   1   1   C10   bmse000055   5    
     12   1   73.35    1   1   1   1   C13   bmse000055   5    
     12   1   73.35    1   1   1   1   C15   bmse000055   5    
     12   1   73.35    1   1   1   1   C11   bmse000055   5    
     12   1   73.35    1   1   1   1   C10   bmse000055   5    
     13   1   72.85    1   1   1   1   C14   bmse000055   5    

   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                       bmse000055
   _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                  7
   _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'   29761.9047619048   bmse000055   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   bmse000055   6    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000055   6    
     2    bmse000055   6    
     3    bmse000055   6    
     4    bmse000055   6    
     5    bmse000055   6    
     6    bmse000055   6    
     7    bmse000055   6    
     8    bmse000055   6    
     9    bmse000055   6    
     10   bmse000055   6    
     11   bmse000055   6    
     12   bmse000055   6    
     13   bmse000055   6    
     14   bmse000055   6    
     15   bmse000055   6    
     16   bmse000055   6    

   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   155.4    positive   ?   bmse000055   6    
     2    1   142.74   positive   ?   bmse000055   6    
     3    1   141.09   positive   ?   bmse000055   6    
     4    1   126.48   positive   ?   bmse000055   6    
     5    1   108.06   positive   ?   bmse000055   6    
     6    1   97.73    positive   ?   bmse000055   6    
     7    1   89.52    positive   d   bmse000055   6    
     8    1   85.65    positive   t   bmse000055   6    
     9    1   85.12    positive   t   bmse000055   6    
     10   1   79.25    positive   d   bmse000055   6    
     11   1   73.51    positive   ?   bmse000055   6    
     12   1   73.34    positive   ?   bmse000055   6    
     13   1   72.84    positive   ?   bmse000055   6    
     14   1   68.59    negative   ?   bmse000055   6    
     15   1   68.04    negative   ?   bmse000055   6    
     16   1   24.66    negative   ?   bmse000055   6    

   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_assembly_ID
      _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   155.4    1   1   1   1   C7    bmse000055   6    
     2    1   142.74   1   1   1   1   C8    bmse000055   6    
     3    1   141.09   1   1   1   1   C4    bmse000055   6    
     4    1   126.48   1   1   1   1   C3    bmse000055   6    
     5    1   108.06   1   1   1   1   C1    bmse000055   6    
     6    1   97.73    1   1   1   1   C20   bmse000055   6    
     7    1   89.52    1   1   1   1   C21   bmse000055   6    
     8    1   85.65    1   1   1   1   C13   bmse000055   6    
     8    1   85.65    1   1   1   1   C15   bmse000055   6    
     8    1   85.65    1   1   1   1   C11   bmse000055   6    
     8    1   85.65    1   1   1   1   C10   bmse000055   6    
     9    1   85.12    1   1   1   1   C13   bmse000055   6    
     9    1   85.12    1   1   1   1   C15   bmse000055   6    
     9    1   85.12    1   1   1   1   C11   bmse000055   6    
     9    1   85.12    1   1   1   1   C10   bmse000055   6    
     10   1   79.25    1   1   1   1   C16   bmse000055   6    
     11   1   73.51    1   1   1   1   C13   bmse000055   6    
     11   1   73.51    1   1   1   1   C15   bmse000055   6    
     11   1   73.51    1   1   1   1   C11   bmse000055   6    
     11   1   73.51    1   1   1   1   C10   bmse000055   6    
     12   1   73.34    1   1   1   1   C13   bmse000055   6    
     12   1   73.34    1   1   1   1   C15   bmse000055   6    
     12   1   73.34    1   1   1   1   C11   bmse000055   6    
     12   1   73.34    1   1   1   1   C10   bmse000055   6    
     13   1   72.84    1   1   1   1   C14   bmse000055   6    
     14   1   68.59    1   1   1   1   C6    bmse000055   6    
     14   1   68.59    1   1   1   1   C5    bmse000055   6    
     15   1   68.04    1   1   1   1   C6    bmse000055   6    
     15   1   68.04    1   1   1   1   C5    bmse000055   6    
     16   1   24.66    1   1   1   1   C2    bmse000055   6    

   stop_

save_

save_spectral_peak_HSQC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HSQC
   _Spectral_peak_list.Entry_ID                       bmse000055
   _Spectral_peak_list.ID                             7
   _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                  8
   _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'   6493.50649350649   bmse000055   7    
     2   C   13   'Full C'   18854.521209369    bmse000055   7    

   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   bmse000055   7    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000055   7    
     2    bmse000055   7    
     3    bmse000055   7    
     4    bmse000055   7    
     5    bmse000055   7    
     6    bmse000055   7    
     7    bmse000055   7    
     8    bmse000055   7    
     9    bmse000055   7    
     10   bmse000055   7    
     11   bmse000055   7    
     12   bmse000055   7    
     13   bmse000055   7    
     14   bmse000055   7    
     15   bmse000055   7    
     16   bmse000055   7    
     17   bmse000055   7    

   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   8.2      1JCH   bmse000055   7    
     1    2   155.4    1JCH   bmse000055   7    
     2    1   8.47     1JCH   bmse000055   7    
     2    2   142.75   1JCH   bmse000055   7    
     3    1   6.92     1JCH   bmse000055   7    
     3    2   141.1    1JCH   bmse000055   7    
     4    1   5.96     1JCH   bmse000055   7    
     4    2   126.49   1JCH   bmse000055   7    
     5    1   4.79     1JCH   bmse000055   7    
     5    2   108.06   1JCH   bmse000055   7    
     6    1   4.77     1JCH   bmse000055   7    
     6    2   97.76    1JCH   bmse000055   7    
     7    1   6.2      1JCH   bmse000055   7    
     7    2   89.55    1JCH   bmse000055   7    
     8    1   4.4      1JCH   bmse000055   7    
     8    2   85.72    1JCH   bmse000055   7    
     9    1   4.07     1JCH   bmse000055   7    
     9    2   85.18    1JCH   bmse000055   7    
     10   1   4.96     1JCH   bmse000055   7    
     10   2   79.27    1JCH   bmse000055   7    
     11   1   4.17     1JCH   bmse000055   7    
     11   2   73.54    1JCH   bmse000055   7    
     12   1   4.22     1JCH   bmse000055   7    
     12   2   73.37    1JCH   bmse000055   7    
     13   1   4.61     1JCH   bmse000055   7    
     13   2   72.89    1JCH   bmse000055   7    
     14   1   4.04     1JCH   bmse000055   7    
     14   2   68.62    1JCH   bmse000055   7    
     15   1   4.21     1JCH   bmse000055   7    
     15   2   68.07    1JCH   bmse000055   7    
     16   1   4.29     1JCH   bmse000055   7    
     16   2   68.04    1JCH   bmse000055   7    
     17   1   2.76     1JCH   bmse000055   7    
     17   2   24.7     1JCH   bmse000055   7    

   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_assembly_ID
      _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   8.2      1   1   1   1   H58   bmse000055   7    
     1    2   155.4    1   1   1   1   C7    bmse000055   7    
     2    1   8.47     1   1   1   1   H59   bmse000055   7    
     2    2   142.75   1   1   1   1   C8    bmse000055   7    
     3    1   6.92     1   1   1   1   H53   bmse000055   7    
     3    2   141.1    1   1   1   1   C4    bmse000055   7    
     4    1   5.96     1   1   1   1   H52   bmse000055   7    
     4    2   126.49   1   1   1   1   C3    bmse000055   7    
     5    1   4.79     1   1   1   1   H49   bmse000055   7    
     5    2   108.06   1   1   1   1   C1    bmse000055   7    
     6    1   4.77     1   1   1   1   H66   bmse000055   7    
     6    2   97.76    1   1   1   1   C20   bmse000055   7    
     7    1   6.2      1   1   1   1   H67   bmse000055   7    
     7    2   89.55    1   1   1   1   C21   bmse000055   7    
     8    1   4.4      1   1   1   1   H64   bmse000055   7    
     8    1   4.4      1   1   1   1   H61   bmse000055   7    
     8    1   4.4      1   1   1   1   H60   bmse000055   7    
     8    1   4.4      1   1   1   1   H62   bmse000055   7    
     8    2   85.72    1   1   1   1   C13   bmse000055   7    
     8    2   85.72    1   1   1   1   C15   bmse000055   7    
     8    2   85.72    1   1   1   1   C11   bmse000055   7    
     8    2   85.72    1   1   1   1   C10   bmse000055   7    
     9    1   4.07     1   1   1   1   H64   bmse000055   7    
     9    1   4.07     1   1   1   1   H61   bmse000055   7    
     9    1   4.07     1   1   1   1   H60   bmse000055   7    
     9    1   4.07     1   1   1   1   H62   bmse000055   7    
     9    2   85.18    1   1   1   1   C13   bmse000055   7    
     9    2   85.18    1   1   1   1   C15   bmse000055   7    
     9    2   85.18    1   1   1   1   C11   bmse000055   7    
     9    2   85.18    1   1   1   1   C10   bmse000055   7    
     10   1   4.96     1   1   1   1   H65   bmse000055   7    
     10   2   79.27    1   1   1   1   C16   bmse000055   7    
     11   1   4.17     1   1   1   1   H64   bmse000055   7    
     11   1   4.17     1   1   1   1   H61   bmse000055   7    
     11   1   4.17     1   1   1   1   H60   bmse000055   7    
     11   1   4.17     1   1   1   1   H62   bmse000055   7    
     11   2   73.54    1   1   1   1   C13   bmse000055   7    
     11   2   73.54    1   1   1   1   C15   bmse000055   7    
     11   2   73.54    1   1   1   1   C11   bmse000055   7    
     11   2   73.54    1   1   1   1   C10   bmse000055   7    
     12   1   4.22     1   1   1   1   H64   bmse000055   7    
     12   1   4.22     1   1   1   1   H61   bmse000055   7    
     12   1   4.22     1   1   1   1   H60   bmse000055   7    
     12   1   4.22     1   1   1   1   H62   bmse000055   7    
     12   2   73.37    1   1   1   1   C13   bmse000055   7    
     12   2   73.37    1   1   1   1   C15   bmse000055   7    
     12   2   73.37    1   1   1   1   C11   bmse000055   7    
     12   2   73.37    1   1   1   1   C10   bmse000055   7    
     13   1   4.61     1   1   1   1   H63   bmse000055   7    
     13   2   72.89    1   1   1   1   C14   bmse000055   7    
     14   1   4.04     1   1   1   1   H56   bmse000055   7    
     14   1   4.04     1   1   1   1   H57   bmse000055   7    
     14   1   4.04     1   1   1   1   H54   bmse000055   7    
     14   1   4.04     1   1   1   1   H55   bmse000055   7    
     14   2   68.62    1   1   1   1   C6    bmse000055   7    
     14   2   68.62    1   1   1   1   C5    bmse000055   7    
     15   1   4.21     1   1   1   1   H56   bmse000055   7    
     15   1   4.21     1   1   1   1   H57   bmse000055   7    
     15   1   4.21     1   1   1   1   H54   bmse000055   7    
     15   1   4.21     1   1   1   1   H55   bmse000055   7    
     15   2   68.07    1   1   1   1   C6    bmse000055   7    
     15   2   68.07    1   1   1   1   C5    bmse000055   7    
     16   1   4.29     1   1   1   1   H56   bmse000055   7    
     16   1   4.29     1   1   1   1   H57   bmse000055   7    
     16   1   4.29     1   1   1   1   H54   bmse000055   7    
     16   1   4.29     1   1   1   1   H55   bmse000055   7    
     16   2   68.04    1   1   1   1   C6    bmse000055   7    
     16   2   68.04    1   1   1   1   C5    bmse000055   7    
     17   1   2.76     1   1   1   1   H50   bmse000055   7    
     17   1   2.76     1   1   1   1   H51   bmse000055   7    
     17   2   24.7     1   1   1   1   C2    bmse000055   7    

   stop_

save_

save_spectral_peak_HMBC
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_HMBC
   _Spectral_peak_list.Entry_ID                       bmse000055
   _Spectral_peak_list.ID                             8
   _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                  9
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HMBC'
   _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'   6493.50649350649   bmse000055   8    
     2   C   13   'Full C'   29664.5950108848   bmse000055   8    

   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   bmse000055   8    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1    bmse000055   8    
     2    bmse000055   8    
     3    bmse000055   8    
     4    bmse000055   8    
     5    bmse000055   8    
     6    bmse000055   8    
     7    bmse000055   8    
     8    bmse000055   8    
     9    bmse000055   8    
     10   bmse000055   8    
     11   bmse000055   8    
     12   bmse000055   8    
     13   bmse000055   8    
     14   bmse000055   8    

   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   8.47     LR   bmse000055   8    
     1    2   151.72   LR   bmse000055   8    
     2    1   8.2      LR   bmse000055   8    
     2    2   158.28   LR   bmse000055   8    
     3    1   8.2      LR   bmse000055   8    
     3    2   151.72   LR   bmse000055   8    
     4    1   8.48     LR   bmse000055   8    
     4    2   121.4    LR   bmse000055   8    
     5    1   8.2      LR   bmse000055   8    
     5    2   121.4    LR   bmse000055   8    
     6    1   6.92     LR   bmse000055   8    
     6    2   175.41   LR   bmse000055   8    
     7    1   6.92     LR   bmse000055   8    
     7    2   102.53   LR   bmse000055   8    
     8    1   6.2      LR   bmse000055   8    
     8    2   151.65   LR   bmse000055   8    
     9    1   6.2      LR   bmse000055   8    
     9    2   142.8    LR   bmse000055   8    
     10   1   5.96     LR   bmse000055   8    
     10   2   141.06   LR   bmse000055   8    
     11   1   4.77     LR   bmse000055   8    
     11   2   141.17   LR   bmse000055   8    
     12   1   4.79     LR   bmse000055   8    
     12   2   102.61   LR   bmse000055   8    
     13   1   2.77     LR   bmse000055   8    
     13   2   141.04   LR   bmse000055   8    
     14   1   2.76     LR   bmse000055   8    
     14   2   102.61   LR   bmse000055   8    

   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_assembly_ID
      _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   8.47     1   1   1   1   H59   bmse000055   8    
     1    2   151.72   1   1   1   1   C19   bmse000055   8    
     2    1   8.2      1   1   1   1   H58   bmse000055   8    
     2    2   158.28   1   1   1   1   C17   bmse000055   8    
     3    1   8.2      1   1   1   1   H58   bmse000055   8    
     3    2   151.72   1   1   1   1   C19   bmse000055   8    
     4    1   8.48     1   1   1   1   H59   bmse000055   8    
     4    2   121.4    1   1   1   1   C12   bmse000055   8    
     5    1   8.2      1   1   1   1   H58   bmse000055   8    
     5    2   121.4    1   1   1   1   C12   bmse000055   8    
     6    1   6.92     1   1   1   1   H53   bmse000055   8    
     6    2   175.41   1   1   1   1   C18   bmse000055   8    
     7    1   6.92     1   1   1   1   H53   bmse000055   8    
     7    2   102.53   1   1   1   1   C9    bmse000055   8    
     8    1   6.2      1   1   1   1   H67   bmse000055   8    
     8    2   151.65   1   1   1   1   C19   bmse000055   8    
     9    1   6.2      1   1   1   1   H67   bmse000055   8    
     9    2   142.8    1   1   1   1   C8    bmse000055   8    
     10   1   5.96     1   1   1   1   H52   bmse000055   8    
     10   2   141.06   1   1   1   1   C4    bmse000055   8    
     11   1   4.77     1   1   1   1   H66   bmse000055   8    
     11   2   141.17   1   1   1   1   C4    bmse000055   8    
     12   1   4.79     1   1   1   1   H49   bmse000055   8    
     12   2   102.61   1   1   1   1   C9    bmse000055   8    
     13   1   2.77     1   1   1   1   H50   bmse000055   8    
     13   1   2.77     1   1   1   1   H51   bmse000055   8    
     13   2   141.04   1   1   1   1   C4    bmse000055   8    
     14   1   2.76     1   1   1   1   H50   bmse000055   8    
     14   1   2.76     1   1   1   1   H51   bmse000055   8    
     14   2   102.61   1   1   1   1   C9    bmse000055   8    

   stop_

save_

save_spectral_peak_COSY
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_COSY
   _Spectral_peak_list.Entry_ID                       bmse000055
   _Spectral_peak_list.ID                             9
   _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                  10
   _Spectral_peak_list.Experiment_name                '2D [1H,1H]-COSY'
   _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'   6493.50649350649   bmse000055   9    
     2   H   1   'Full H'   6493.50194331569   bmse000055   9    

   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   bmse000055   9    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000055   9    
     2   bmse000055   9    
     3   bmse000055   9    
     4   bmse000055   9    

   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   6.21   bmse000055   9    
     1   2   4.95   bmse000055   9    
     2   1   4.95   bmse000055   9    
     2   2   4.6    bmse000055   9    
     3   1   4.6    bmse000055   9    
     3   2   4.38   bmse000055   9    
     4   1   4.77   bmse000055   9    
     4   2   4.17   bmse000055   9    

   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_assembly_ID
      _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   6.21   1   1   1   1   H67   bmse000055   9    
     1   2   4.95   1   1   1   1   H65   bmse000055   9    
     2   1   4.95   1   1   1   1   H65   bmse000055   9    
     2   2   4.6    1   1   1   1   H63   bmse000055   9    
     3   1   4.6    1   1   1   1   H63   bmse000055   9    
     3   2   4.38   1   1   1   1   H64   bmse000055   9    
     3   2   4.38   1   1   1   1   H61   bmse000055   9    
     3   2   4.38   1   1   1   1   H60   bmse000055   9    
     3   2   4.38   1   1   1   1   H62   bmse000055   9    
     4   1   4.77   1   1   1   1   H66   bmse000055   9    
     4   2   4.17   1   1   1   1   H64   bmse000055   9    
     4   2   4.17   1   1   1   1   H61   bmse000055   9    
     4   2   4.17   1   1   1   1   H60   bmse000055   9    
     4   2   4.17   1   1   1   1   H56   bmse000055   9    
     4   2   4.17   1   1   1   1   H57   bmse000055   9    
     4   2   4.17   1   1   1   1   H54   bmse000055   9    
     4   2   4.17   1   1   1   1   H55   bmse000055   9    
     4   2   4.17   1   1   1   1   H62   bmse000055   9    

   stop_

save_
