data_bmse001177

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

save_entry_information
   _Entry.Sf_category                  entry_information
   _Entry.Sf_framecode                 entry_information
   _Entry.ID                           bmse001177
   _Entry.Title                      
;
Protoporphyrin IX
;
   _Entry.Type                         'metabolite/natural product'
   _Entry.Version_type                 original
   _Entry.Submission_date              2016-02-16
   _Entry.Accession_date               2016-02-17
   _Entry.Last_release_date            2016-02-17
   _Entry.Original_release_date        2016-02-17
   _Entry.Origination                  author
   _Entry.NMR_STAR_version             3.1.1.92
   _Entry.Original_NMR_STAR_version    3.1.1.92
   _Entry.Experimental_method          NMR
   _Entry.Experimental_method_subtype  solution
   _Entry.DOI                          10.13018/BMSE001177

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

     1   Maria         Nesterova   M.   .    .    bmse001177    
     2   Lawrence      Clos        L.   J.   II   bmse001177    
     3   Christopher   Stancic     C.   .    .    bmse001177    
     4   Mark          Anderson    M.   E.   .    bmse001177    
     5   John          Markley     J.   L.   .    bmse001177    

   stop_

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

     1   metabolomics   'National Magnetic Resonance Facility at Madison'   NMRFAM   bmse001177    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse001177    
     spectral_peak_list         5   bmse001177    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   34   bmse001177    
     '1H chemical shifts'    30   bmse001177    

   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   .   .   2016-02-17   .            original   BMRB   .                                                                                      bmse001177    
     2   .   .   2017-10-12   2017-10-12   update     BMRB   'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse001177    
     3   .   .   2017-12-19   2017-10-12   update     BMRB   'InChI numbering updated according to ALATIS'                                          bmse001177    

   stop_

save_

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

save_citation_pubchem
   _Citation.Sf_category        citations
   _Citation.Sf_framecode       citation_pubchem
   _Citation.Entry_ID           bmse001177
   _Citation.ID                 1
   _Citation.Class              'reference citation'
   _Citation.DOI                10.1093/nar/gkl1031
   _Citation.PubMed_ID          17170002
   _Citation.Title            
;
Database resources of the National Center for Biotechnology Information
;
   _Citation.Status             published
   _Citation.Type               journal
   _Citation.Journal_abbrev     'Nucleic Acids Res.'
   _Citation.Journal_name_full  'Nucleic Acids Research'
   _Citation.Journal_volume     35
   _Citation.Journal_issue      'Database issue'
   _Citation.Journal_ISSN       0305-1048
   _Citation.Page_first         D1
   _Citation.Page_last          D2
   _Citation.Year               2007

   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    David        Wheeler      D.   L.   bmse001177   1    
     2    Tanya        Barrett      T.   .    bmse001177   1    
     3    Dennis       Benson       D.   A.   bmse001177   1    
     4    Stephen      Bryant       S.   H.   bmse001177   1    
     5    Kathi        Canese       K.   .    bmse001177   1    
     6    Vyacheslav   Chetvenin    V.   .    bmse001177   1    
     7    Deanna       Church       D.   M.   bmse001177   1    
     8    Michael      DiCuccio     M.   .    bmse001177   1    
     9    Ron          Edgar        R.   .    bmse001177   1    
     10   Scott        Federhen     S.   .    bmse001177   1    
     11   Lewis        Geer         L.   Y.   bmse001177   1    
     13   Yuri         Kapustin     Y.   .    bmse001177   1    
     14   Oleg         Khovayko     O.   .    bmse001177   1    
     15   David        Landsman     D.   .    bmse001177   1    
     16   David        Lipman       D.   J.   bmse001177   1    
     17   Thomas       Madden       T.   L.   bmse001177   1    
     18   Donna        Maglott      D.   R.   bmse001177   1    
     19   James        Ostell       J.   .    bmse001177   1    
     20   Vadim        Miller       V.   .    bmse001177   1    
     21   Kim          Pruitt       K.   D.   bmse001177   1    
     22   Gregory      Schuler      G.   D.   bmse001177   1    
     23   Edwin        Sequeira     E.   .    bmse001177   1    
     24   Steven       Sherry       S.   T.   bmse001177   1    
     25   Karl         Sirotkin     K.   .    bmse001177   1    
     26   Alexandre    Souvorov     A.   .    bmse001177   1    
     27   Grigory      Starchenko   G.   .    bmse001177   1    
     28   Roman        Tatusov      R.   L.   bmse001177   1    
     29   Tatiana      Tatusova     T.   A.   bmse001177   1    
     30   Lukas        Wagner       L.   .    bmse001177   1    
     31   Eugene       Yaschenko    E.   .    bmse001177   1    

   stop_

save_

save_citation_nmrbot
   _Citation.Sf_category        citations
   _Citation.Sf_framecode       citation_nmrbot
   _Citation.Entry_ID           bmse001177
   _Citation.ID                 2
   _Citation.Class              'reference citation'
   _Citation.DOI                10.1007/s11306-012-0490-9
   _Citation.PubMed_ID          PMC3651530
   _Citation.Title            
;
NMRbot: Python scripts enable high-throughput data collection on current Bruker BioSpin NMR spectrometers
;
   _Citation.Status             published
   _Citation.Type               journal
   _Citation.Journal_abbrev     Metabolomics
   _Citation.Journal_name_full  Metabolomics
   _Citation.Journal_volume     9
   _Citation.Journal_issue      3
   _Citation.Journal_ISSN       1573-3882
   _Citation.Page_first         558
   _Citation.Page_last          563
   _Citation.Year               2013

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

     1   Lawrence   Clos       L.   J.   II   bmse001177   2    
     2   M          Jofre      M.   F.   .    bmse001177   2    
     3   James      Ellinger   J.   J.   .    bmse001177   2    
     4   William    Westler    W.   M.   .    bmse001177   2    
     5   John       Markley    J.   L.   .    bmse001177   2    

   stop_

save_

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

save_assembly_1
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly_1
   _Assembly.Entry_ID              bmse001177
   _Assembly.ID                    1
   _Assembly.Name                  'Protoporphyrin IX'
   _Assembly.Number_of_components  1
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not present'

   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   'Protoporphyrin IX'   1   $entity_1   yes   native   no   no   bmse001177   1    

   stop_

   loop_
      _Atom.Assembly_atom_ID
      _Atom.Entity_assembly_ID
      _Atom.Entity_ID
      _Atom.Comp_index_ID
      _Atom.Seq_ID
      _Atom.Comp_ID
      _Atom.Atom_ID
      _Atom.Type_symbol
      _Atom.Entry_ID
      _Atom.Assembly_ID

     1    1   1   1   1   BMET001177   O39   O   bmse001177   1    
     2    1   1   1   1   BMET001177   O41   O   bmse001177   1    
     3    1   1   1   1   BMET001177   O40   O   bmse001177   1    
     4    1   1   1   1   BMET001177   O42   O   bmse001177   1    
     5    1   1   1   1   BMET001177   N35   N   bmse001177   1    
     6    1   1   1   1   BMET001177   N36   N   bmse001177   1    
     7    1   1   1   1   BMET001177   N37   N   bmse001177   1    
     8    1   1   1   1   BMET001177   N38   N   bmse001177   1    
     9    1   1   1   1   BMET001177   C23   C   bmse001177   1    
     10   1   1   1   1   BMET001177   C24   C   bmse001177   1    
     11   1   1   1   1   BMET001177   C31   C   bmse001177   1    
     12   1   1   1   1   BMET001177   C19   C   bmse001177   1    
     13   1   1   1   1   BMET001177   C32   C   bmse001177   1    
     14   1   1   1   1   BMET001177   C20   C   bmse001177   1    
     15   1   1   1   1   BMET001177   C26   C   bmse001177   1    
     16   1   1   1   1   BMET001177   C28   C   bmse001177   1    
     17   1   1   1   1   BMET001177   C25   C   bmse001177   1    
     18   1   1   1   1   BMET001177   C27   C   bmse001177   1    
     19   1   1   1   1   BMET001177   C30   C   bmse001177   1    
     20   1   1   1   1   BMET001177   C29   C   bmse001177   1    
     21   1   1   1   1   BMET001177   C9    C   bmse001177   1    
     22   1   1   1   1   BMET001177   C10   C   bmse001177   1    
     23   1   1   1   1   BMET001177   C16   C   bmse001177   1    
     24   1   1   1   1   BMET001177   C17   C   bmse001177   1    
     25   1   1   1   1   BMET001177   C18   C   bmse001177   1    
     26   1   1   1   1   BMET001177   C21   C   bmse001177   1    
     27   1   1   1   1   BMET001177   C22   C   bmse001177   1    
     28   1   1   1   1   BMET001177   C13   C   bmse001177   1    
     29   1   1   1   1   BMET001177   C15   C   bmse001177   1    
     30   1   1   1   1   BMET001177   C14   C   bmse001177   1    
     31   1   1   1   1   BMET001177   C5    C   bmse001177   1    
     32   1   1   1   1   BMET001177   C11   C   bmse001177   1    
     33   1   1   1   1   BMET001177   C12   C   bmse001177   1    
     34   1   1   1   1   BMET001177   C6    C   bmse001177   1    
     35   1   1   1   1   BMET001177   C3    C   bmse001177   1    
     36   1   1   1   1   BMET001177   C4    C   bmse001177   1    
     37   1   1   1   1   BMET001177   C7    C   bmse001177   1    
     38   1   1   1   1   BMET001177   C8    C   bmse001177   1    
     39   1   1   1   1   BMET001177   C33   C   bmse001177   1    
     40   1   1   1   1   BMET001177   C34   C   bmse001177   1    
     41   1   1   1   1   BMET001177   C1    C   bmse001177   1    
     42   1   1   1   1   BMET001177   C2    C   bmse001177   1    
     43   1   1   1   1   BMET001177   H75   H   bmse001177   1    
     44   1   1   1   1   BMET001177   H76   H   bmse001177   1    
     45   1   1   1   1   BMET001177   H73   H   bmse001177   1    
     46   1   1   1   1   BMET001177   H74   H   bmse001177   1    
     47   1   1   1   1   BMET001177   H61   H   bmse001177   1    
     48   1   1   1   1   BMET001177   H62   H   bmse001177   1    
     49   1   1   1   1   BMET001177   H63   H   bmse001177   1    
     50   1   1   1   1   BMET001177   H64   H   bmse001177   1    
     51   1   1   1   1   BMET001177   H72   H   bmse001177   1    
     52   1   1   1   1   BMET001177   H69   H   bmse001177   1    
     53   1   1   1   1   BMET001177   H71   H   bmse001177   1    
     54   1   1   1   1   BMET001177   H70   H   bmse001177   1    
     55   1   1   1   1   BMET001177   H55   H   bmse001177   1    
     56   1   1   1   1   BMET001177   H53   H   bmse001177   1    
     57   1   1   1   1   BMET001177   H54   H   bmse001177   1    
     58   1   1   1   1   BMET001177   H65   H   bmse001177   1    
     59   1   1   1   1   BMET001177   H66   H   bmse001177   1    
     60   1   1   1   1   BMET001177   H67   H   bmse001177   1    
     61   1   1   1   1   BMET001177   H68   H   bmse001177   1    
     62   1   1   1   1   BMET001177   H56   H   bmse001177   1    
     63   1   1   1   1   BMET001177   H57   H   bmse001177   1    
     64   1   1   1   1   BMET001177   H58   H   bmse001177   1    
     65   1   1   1   1   BMET001177   H47   H   bmse001177   1    
     66   1   1   1   1   BMET001177   H48   H   bmse001177   1    
     67   1   1   1   1   BMET001177   H49   H   bmse001177   1    
     68   1   1   1   1   BMET001177   H52   H   bmse001177   1    
     69   1   1   1   1   BMET001177   H50   H   bmse001177   1    
     70   1   1   1   1   BMET001177   H51   H   bmse001177   1    
     71   1   1   1   1   BMET001177   H59   H   bmse001177   1    
     72   1   1   1   1   BMET001177   H60   H   bmse001177   1    
     73   1   1   1   1   BMET001177   H43   H   bmse001177   1    
     74   1   1   1   1   BMET001177   H44   H   bmse001177   1    
     75   1   1   1   1   BMET001177   H45   H   bmse001177   1    
     76   1   1   1   1   BMET001177   H46   H   bmse001177   1    

   stop_

save_

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

save_entity_1
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     entity_1
   _Entity.Entry_ID                         bmse001177
   _Entity.ID                               1
   _Entity.Name                             'Protoporphyrin IX'
   _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.Nonpolymer_comp_ID               BMET001177
   _Entity.Paramagnetic                     no
   _Entity.Thiol_state                      'not present'
   _Entity.Formula_weight                   562.658159999998

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

     1   1   BMET001177   $chem_comp_1   bmse001177   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      bmse001177
   _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.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $entity_1   na   'multiple natural sources'   yes   na   na   na   na   na   bmse001177   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      bmse001177
   _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   $entity_1   'chemical synthesis'   bmse001177   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                     bmse001177
   _Chem_comp.ID                           BMET001177
   _Chem_comp.Provenance                   BMRB
   _Chem_comp.Name                         'Protoporphyrin IX'
   _Chem_comp.Type                         non-polymer
   _Chem_comp.BMRB_code                    BMET001177
   _Chem_comp.Initial_date                 2016-02-16
   _Chem_comp.Number_atoms_all             76
   _Chem_comp.Number_atoms_nh              42
   _Chem_comp.InChI_code                   InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
   _Chem_comp.Formal_charge                0
   _Chem_comp.Paramagnetic                 no
   _Chem_comp.Aromatic                     yes
   _Chem_comp.Formula                      C34H34N4O4
   _Chem_comp.Formula_weight               562.658159999998
   _Chem_comp.Formula_mono_iso_wt_nat      562.258005588001
   _Chem_comp.Formula_mono_iso_wt_13C      596.372070080001
   _Chem_comp.Formula_mono_iso_wt_15N      566.246145160001
   _Chem_comp.Formula_mono_iso_wt_13C_15N  600.360209652001
   _Chem_comp.Image_file_name              bmse001177.png
   _Chem_comp.Image_file_format            png
   _Chem_comp.Struct_file_name             bmse001177.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

     'Protoporphyrin IX'   name   bmse001177   BMET001177    

   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

     C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C                                                                                                                                                                                           SMILES_CANONICAL   RDKit             2015.09.2   bmse001177   BMET001177    
     C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)O)c(CCC(=O)O)c4C)c(C)c3C=C                                                                                                                                                                                           SMILES_ISOMERIC    RDKit             2015.09.2   bmse001177   BMET001177    
     C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)O)C                                                                                                                                                                       SMILES             OpenBabel         2.3.2       bmse001177   BMET001177    
     C=Cc1c2[nH]c(c1C)/C=C/1\N=C(C(=C1C)CCC(=O)O)/C=C/1\N=C(/C=c/3\[nH]/c(=C\2)/c(C)c3C=C)C(=C1CCC(=O)O)C                                                                                                                                                                       SMILES_CANONICAL   OpenBabel         2.3.2       bmse001177   BMET001177    
     CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C                                                                                                                                                                                SMILES_CANONICAL   PUBCHEM_OPENEYE   na          bmse001177   BMET001177    
     CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C=C)C)C=C                                                                                                                                                                                SMILES_ISOMERIC    PUBCHEM_OPENEYE   na          bmse001177   BMET001177    
     
;
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)
;
                                                       INCHI              PUBCHEM_IUPAC     na          bmse001177   BMET001177    
     
;
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13+,26-13+,27-14+,28-15-,29-14+,30-15-,31-16-,32-16-
;
INCHI              RDKit             2015.09.2   bmse001177   BMET001177    
     
;
InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-
;
INCHI              OpenBabel         2.3.2       bmse001177   BMET001177    
     OC(=O)CCc1c2nc(c1C)cc1[nH]c(c(C=C)c1C)cc1[nH]c(c(C=C)c1C)cc1nc(c(CCC(O)=O)c1C)c2                                                                                                                                                                                           SMILES             RDKit             2015.09.2   bmse001177   BMET001177    
     ZCFFYALKHPIRKJ-BBUPWFJUSA-N                                                                                                                                                                                                                                                INCHI_KEY          RDKit             2015.09.2   bmse001177   BMET001177    
     ZCFFYALKHPIRKJ-UHFFFAOYSA-N                                                                                                                                                                                                                                                INCHI_KEY          PUBCHEM_IUPAC     na          bmse001177   BMET001177    
     ZCFFYALKHPIRKJ-UJJXFSCMSA-N                                                                                                                                                                                                                                                INCHI_KEY          OpenBabel         2.3.2       bmse001177   BMET001177    
     InChI=1S/C34H34N4O4/c1-7-21-17(3)25-13-26-19(5)23(9-11-33(39)40)31(37-26)16-32-24(10-12-34(41)42)20(6)28(38-32)15-30-22(8-2)18(4)27(36-30)14-29(21)35-25/h7-8,13-16,35-36H,1-2,9-12H2,3-6H3,(H,39,40)(H,41,42)/b25-13-,26-13-,27-14-,28-15-,29-14-,30-15-,31-16-,32-16-    INCHI              ALATIS            1.0         bmse001177   BMET001177    

   stop_

   loop_
      _Chem_comp_identifier.Identifier
      _Chem_comp_identifier.Type
      _Chem_comp_identifier.Program
      _Chem_comp_identifier.Program_version
      _Chem_comp_identifier.Entry_ID
      _Chem_comp_identifier.Comp_ID

     '3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphin-2-yl]propionic acid'                 PUBCHEM_IUPAC_TRADITIONAL_NAME   na   na   bmse001177   BMET001177    
     '3-[18-(2-carboxyethyl)-3,7,12,17-tetramethyl-8,13-divinyl-22,23-dihydroporphyrin-2-yl]propanoic acid'               PUBCHEM_IUPAC_OPENEYE_NAME       na   na   bmse001177   BMET001177    
     '3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid'          PUBCHEM_IUPAC_CAS_NAME           na   na   bmse001177   BMET001177    
     '3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid'          PUBCHEM_IUPAC_NAME               na   na   bmse001177   BMET001177    
     '3-[8,13-bis(ethenyl)-18-(3-hydroxy-3-oxopropyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid'   PUBCHEM_IUPAC_SYSTEMATIC_NAME    na   na   bmse001177   BMET001177    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Aromatic_flag
      _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

     O39   O   N   0   no    8.0511    5.2734    1    bmse001177   BMET001177    
     O41   O   N   0   no    2.4934    -0.2026   2    bmse001177   BMET001177    
     O40   O   N   0   no    6.6561    4.2467    3    bmse001177   BMET001177    
     O42   O   N   0   no    3.5422    1.1759    4    bmse001177   BMET001177    
     N35   N   N   0   yes   10.4702   -1.1411   5    bmse001177   BMET001177    
     N36   N   N   0   yes   8.9684    -2.5106   6    bmse001177   BMET001177    
     N37   N   N   0   no    8.9349    0.2284    7    bmse001177   BMET001177    
     N38   N   N   0   no    7.465     -1.1411   8    bmse001177   BMET001177    
     C23   C   N   0   no    8.4344    1.8306    9    bmse001177   BMET001177    
     C24   C   N   0   no    5.9297    -0.6405   10   bmse001177   BMET001177    
     C31   C   N   0   no    8.133     0.8629    11   bmse001177   BMET001177    
     C19   C   N   0   no    9.4355    1.8306    12   bmse001177   BMET001177    
     C32   C   N   0   no    6.8974    -0.3727   13   bmse001177   BMET001177    
     C20   C   N   0   no    5.9297    -1.6417   14   bmse001177   BMET001177    
     C26   C   N   0   no    9.7704    0.8964    15   bmse001177   BMET001177    
     C28   C   N   0   no    6.8974    -1.9096   16   bmse001177   BMET001177    
     C25   C   N   0   yes   11.0377   -0.3392   17   bmse001177   BMET001177    
     C27   C   N   0   yes   9.7704    -3.1116   18   bmse001177   BMET001177    
     C30   C   N   0   yes   8.1665    -3.1451   19   bmse001177   BMET001177    
     C29   C   N   0   yes   11.0712   -1.8761   20   bmse001177   BMET001177    
     C9    C   N   0   no    7.8416    2.636     21   bmse001177   BMET001177    
     C10   C   N   0   no    5.1339    -0.0351   22   bmse001177   BMET001177    
     C16   C   N   0   no    7.1653    0.595     23   bmse001177   BMET001177    
     C17   C   N   0   yes   12.0071   -0.607    24   bmse001177   BMET001177    
     C18   C   N   0   yes   9.469     -4.0793   25   bmse001177   BMET001177    
     C21   C   N   0   yes   12.0071   -1.6082   26   bmse001177   BMET001177    
     C22   C   N   0   yes   8.4678    -4.0793   27   bmse001177   BMET001177    
     C13   C   N   0   no    10.7381   0.595     28   bmse001177   BMET001177    
     C15   C   N   0   no    7.1988    -2.8438   29   bmse001177   BMET001177    
     C14   C   N   0   no    10.7715   -2.8438   30   bmse001177   BMET001177    
     C5    C   N   0   no    10.0111   2.6483    31   bmse001177   BMET001177    
     C11   C   N   0   no    8.2427    3.552     32   bmse001177   BMET001177    
     C12   C   N   0   no    4.2116    -0.4216   33   bmse001177   BMET001177    
     C6    C   N   0   no    5.0637    -2.1417   34   bmse001177   BMET001177    
     C3    C   N   0   no    12.8028   -0.0014   35   bmse001177   BMET001177    
     C4    C   N   0   no    10.0618   -4.8847   36   bmse001177   BMET001177    
     C7    C   N   0   no    12.8056   -2.2102   37   bmse001177   BMET001177    
     C8    C   N   0   no    7.7971    -4.821    38   bmse001177   BMET001177    
     C33   C   N   0   no    7.65      4.3574    39   bmse001177   BMET001177    
     C34   C   N   0   no    3.4157    0.1839    40   bmse001177   BMET001177    
     C1    C   N   0   no    13.7262   -1.8197   41   bmse001177   BMET001177    
     C2    C   N   0   no    8.1041    -5.7728   42   bmse001177   BMET001177    
     H75   H   N   0   no    7.3255    2.9795    43   bmse001177   BMET001177    
     H76   H   N   0   no    7.4137    2.1873    44   bmse001177   BMET001177    
     H73   H   N   0   no    5.5892    0.3857    45   bmse001177   BMET001177    
     H74   H   N   0   no    4.7986    0.4865    46   bmse001177   BMET001177    
     H61   H   N   0   no    6.7269    1.0334    47   bmse001177   BMET001177    
     H62   H   N   0   no    11.1746   1.0353    48   bmse001177   BMET001177    
     H63   H   N   0   no    6.7626    -3.2844   49   bmse001177   BMET001177    
     H64   H   N   0   no    9.8506    -1.1627   50   bmse001177   BMET001177    
     H72   H   N   0   no    8.9603    -1.8907   51   bmse001177   BMET001177    
     H69   H   N   0   no    11.2013   -3.2906   52   bmse001177   BMET001177    
     H71   H   N   0   no    10.5181   2.2915    53   bmse001177   BMET001177    
     H70   H   N   0   no    10.368    3.1553    54   bmse001177   BMET001177    
     H55   H   N   0   no    9.5041    3.0052    55   bmse001177   BMET001177    
     H53   H   N   0   no    8.7588    3.2085    56   bmse001177   BMET001177    
     H54   H   N   0   no    8.6706    4.0006    57   bmse001177   BMET001177    
     H65   H   N   0   no    3.7562    -0.8423   58   bmse001177   BMET001177    
     H66   H   N   0   no    4.5469    -0.9431   59   bmse001177   BMET001177    
     H67   H   N   0   no    4.7537    -1.6048   60   bmse001177   BMET001177    
     H68   H   N   0   no    4.5268    -2.4517   61   bmse001177   BMET001177    
     H56   H   N   0   no    5.3737    -2.6786   62   bmse001177   BMET001177    
     H57   H   N   0   no    13.1783   -0.4947   63   bmse001177   BMET001177    
     H58   H   N   0   no    13.2962   0.3741    64   bmse001177   BMET001177    
     H47   H   N   0   no    12.4273   0.492     65   bmse001177   BMET001177    
     H48   H   N   0   no    9.5624    -5.2522   66   bmse001177   BMET001177    
     H49   H   N   0   no    10.4293   -5.3841   67   bmse001177   BMET001177    
     H52   H   N   0   no    10.5611   -4.5172   68   bmse001177   BMET001177    
     H50   H   N   0   no    12.7299   -2.8256   69   bmse001177   BMET001177    
     H51   H   N   0   no    7.1909    -4.6908   70   bmse001177   BMET001177    
     H59   H   N   0   no    14.2212   -2.1929   71   bmse001177   BMET001177    
     H60   H   N   0   no    13.8019   -1.2043   72   bmse001177   BMET001177    
     H43   H   N   0   no    7.6882    -6.2326   73   bmse001177   BMET001177    
     H44   H   N   0   no    8.7103    -5.903    74   bmse001177   BMET001177    
     H45   H   N   0   no    7.6836    5.7728    75   bmse001177   BMET001177    
     H46   H   N   0   no    2.0       0.1728    76   bmse001177   BMET001177    

   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.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    ester      SING   O39   C33   no    N   1    bmse001177   BMET001177    
     2    covalent   SING   O39   H45   no    N   2    bmse001177   BMET001177    
     3    ester      SING   O41   C34   no    N   3    bmse001177   BMET001177    
     4    covalent   SING   O41   H46   no    N   4    bmse001177   BMET001177    
     5    carbonyl   DOUB   O40   C33   no    N   5    bmse001177   BMET001177    
     6    carbonyl   DOUB   O42   C34   no    N   6    bmse001177   BMET001177    
     7    covalent   AROM   N35   C25   yes   N   7    bmse001177   BMET001177    
     8    covalent   AROM   N35   C29   yes   N   8    bmse001177   BMET001177    
     9    covalent   SING   N35   H64   no    N   9    bmse001177   BMET001177    
     10   covalent   AROM   N36   C27   yes   N   10   bmse001177   BMET001177    
     11   covalent   AROM   N36   C30   yes   N   11   bmse001177   BMET001177    
     12   covalent   SING   N36   H72   no    N   12   bmse001177   BMET001177    
     13   covalent   DOUB   N37   C31   no    N   13   bmse001177   BMET001177    
     14   covalent   SING   N37   C26   no    N   14   bmse001177   BMET001177    
     15   covalent   SING   N38   C32   no    N   15   bmse001177   BMET001177    
     16   covalent   DOUB   N38   C28   no    N   16   bmse001177   BMET001177    
     17   covalent   SING   C23   C31   no    N   17   bmse001177   BMET001177    
     18   covalent   DOUB   C23   C19   no    N   18   bmse001177   BMET001177    
     19   covalent   SING   C23   C9    no    N   19   bmse001177   BMET001177    
     20   covalent   SING   C24   C32   no    N   20   bmse001177   BMET001177    
     21   covalent   DOUB   C24   C20   no    N   21   bmse001177   BMET001177    
     22   covalent   SING   C24   C10   no    N   22   bmse001177   BMET001177    
     23   covalent   SING   C31   C16   no    N   23   bmse001177   BMET001177    
     24   covalent   SING   C19   C26   no    N   24   bmse001177   BMET001177    
     25   covalent   SING   C19   C5    no    N   25   bmse001177   BMET001177    
     26   covalent   DOUB   C32   C16   no    N   26   bmse001177   BMET001177    
     27   covalent   SING   C20   C28   no    N   27   bmse001177   BMET001177    
     28   covalent   SING   C20   C6    no    N   28   bmse001177   BMET001177    
     29   covalent   DOUB   C26   C13   no    N   29   bmse001177   BMET001177    
     30   covalent   SING   C28   C15   no    N   30   bmse001177   BMET001177    
     31   covalent   AROM   C25   C17   yes   N   31   bmse001177   BMET001177    
     32   covalent   SING   C25   C13   no    N   32   bmse001177   BMET001177    
     33   covalent   AROM   C27   C18   yes   N   33   bmse001177   BMET001177    
     34   covalent   DOUB   C27   C14   no    N   34   bmse001177   BMET001177    
     35   covalent   AROM   C30   C22   yes   N   35   bmse001177   BMET001177    
     36   covalent   DOUB   C30   C15   no    N   36   bmse001177   BMET001177    
     37   covalent   AROM   C29   C21   yes   N   37   bmse001177   BMET001177    
     38   covalent   SING   C29   C14   no    N   38   bmse001177   BMET001177    
     39   covalent   SING   C9    C11   no    N   39   bmse001177   BMET001177    
     40   covalent   SING   C9    H75   no    N   40   bmse001177   BMET001177    
     41   covalent   SING   C9    H76   no    N   41   bmse001177   BMET001177    
     42   covalent   SING   C10   C12   no    N   42   bmse001177   BMET001177    
     43   covalent   SING   C10   H73   no    N   43   bmse001177   BMET001177    
     44   covalent   SING   C10   H74   no    N   44   bmse001177   BMET001177    
     45   covalent   SING   C16   H61   no    N   45   bmse001177   BMET001177    
     46   covalent   AROM   C17   C21   yes   N   46   bmse001177   BMET001177    
     47   covalent   SING   C17   C3    no    N   47   bmse001177   BMET001177    
     48   covalent   AROM   C18   C22   yes   N   48   bmse001177   BMET001177    
     49   covalent   SING   C18   C4    no    N   49   bmse001177   BMET001177    
     50   covalent   SING   C21   C7    no    N   50   bmse001177   BMET001177    
     51   covalent   SING   C22   C8    no    N   51   bmse001177   BMET001177    
     52   covalent   SING   C13   H62   no    N   52   bmse001177   BMET001177    
     53   covalent   SING   C15   H63   no    N   53   bmse001177   BMET001177    
     54   covalent   SING   C14   H69   no    N   54   bmse001177   BMET001177    
     55   covalent   SING   C5    H71   no    N   55   bmse001177   BMET001177    
     56   covalent   SING   C5    H70   no    N   56   bmse001177   BMET001177    
     57   covalent   SING   C5    H55   no    N   57   bmse001177   BMET001177    
     58   covalent   SING   C11   C33   no    N   58   bmse001177   BMET001177    
     59   covalent   SING   C11   H53   no    N   59   bmse001177   BMET001177    
     60   covalent   SING   C11   H54   no    N   60   bmse001177   BMET001177    
     61   covalent   SING   C12   C34   no    N   61   bmse001177   BMET001177    
     62   covalent   SING   C12   H65   no    N   62   bmse001177   BMET001177    
     63   covalent   SING   C12   H66   no    N   63   bmse001177   BMET001177    
     64   covalent   SING   C6    H67   no    N   64   bmse001177   BMET001177    
     65   covalent   SING   C6    H68   no    N   65   bmse001177   BMET001177    
     66   covalent   SING   C6    H56   no    N   66   bmse001177   BMET001177    
     67   covalent   SING   C3    H57   no    N   67   bmse001177   BMET001177    
     68   covalent   SING   C3    H58   no    N   68   bmse001177   BMET001177    
     69   covalent   SING   C3    H47   no    N   69   bmse001177   BMET001177    
     70   covalent   SING   C4    H48   no    N   70   bmse001177   BMET001177    
     71   covalent   SING   C4    H49   no    N   71   bmse001177   BMET001177    
     72   covalent   SING   C4    H52   no    N   72   bmse001177   BMET001177    
     73   covalent   DOUB   C7    C1    no    N   73   bmse001177   BMET001177    
     74   covalent   SING   C7    H50   no    N   74   bmse001177   BMET001177    
     75   covalent   DOUB   C8    C2    no    N   75   bmse001177   BMET001177    
     76   covalent   SING   C8    H51   no    N   76   bmse001177   BMET001177    
     77   covalent   SING   C1    H59   no    N   77   bmse001177   BMET001177    
     78   covalent   SING   C1    H60   no    N   78   bmse001177   BMET001177    
     79   covalent   SING   C2    H43   no    N   79   bmse001177   BMET001177    
     80   covalent   SING   C2    H44   no    N   80   bmse001177   BMET001177    

   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_ID
      _Chem_comp_db_link.Comp_ID

     yes   MMCD      cq_18971   .     bmse001177   BMET001177    
     yes   PubChem   4971       cid   bmse001177   BMET001177    

   stop_

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

     1   $citation_pubchem   bmse001177   BMET001177    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse001177
   _Sample.ID            1
   _Sample.Type          solution

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

     1   'Protoporphyrin IX'   'natural abundance'   1   $assembly_1   1   $entity_1   solute      100     mM   Sigma-Aldrich   'Protoporphyrin IX'   'P8293 Sigma'   bmse001177   1    
     2   DMSO                  .                     .   .             .   .           solvent     100.0   %    .               .                     .               bmse001177   1    
     3   TMS                   .                     .   .             .   .           reference   0.05    %    .               .                     .               bmse001177   1    

   stop_

save_

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

save_sample_conditions_1
   _Sample_condition_list.Sf_category   sample_conditions
   _Sample_condition_list.Sf_framecode  sample_conditions_1
   _Sample_condition_list.Entry_ID      bmse001177
   _Sample_condition_list.ID            1

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

     pressure      1     .     atm   bmse001177   1    
     temperature   298   0.1   K     bmse001177   1    

   stop_

save_

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

save_software_topspin
   _Software.Sf_category   software
   _Software.Sf_framecode  software_topspin
   _Software.Entry_ID      bmse001177
   _Software.ID            1
   _Software.Name          TopSpin
   _Software.Version       2.1

   loop_
      _Vendor.Name
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   http://www.bruker.com/products/mr/nmr/nmr-software/software/topspin/overview.html   bmse001177   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection        bmse001177   1    
     'data analysis'   bmse001177   1    
     'peak picking'    bmse001177   1    
     processing        bmse001177   1    

   stop_

save_

save_software_nmrbot
   _Software.Sf_category   software
   _Software.Sf_framecode  software_nmrbot
   _Software.Entry_ID      bmse001177
   _Software.ID            2
   _Software.Name          NMRbot
   _Software.Version       20140226

   loop_
      _Vendor.Name
      _Vendor.Electronic_address
      _Vendor.Entry_ID
      _Vendor.Software_ID

     NMRFAM   http://www.nmrfam.wisc.edu/software/nmrbot/   bmse001177   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     collection   bmse001177   2    

   stop_

   loop_
      _Software_citation.Citation_ID
      _Software_citation.Citation_label
      _Software_citation.Entry_ID
      _Software_citation.Software_ID

     2   $citation_nmrbot   bmse001177   2    

   stop_

save_

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

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

save_kerry
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    kerry
   _NMR_spectrometer.Entry_ID        bmse001177
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Details         'equipped with SampleJet automated sample changer'
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           'Avance III'
   _NMR_spectrometer.Field_strength  500

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse001177
   _Experiment_list.ID            1

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

     1    '1D 1H'                       yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     2    '2D 1H-1H TOCSY'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     3    '1D 13C'                      yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     4    '1D DEPT90'                   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     5    '1D DEPT135'                  yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     6    '2D 1H-13C HSQC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     7    '2D 1H-13C HSQC SW small'     yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     8    '2D 1H-13C HMBC'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     9    '2D 1H-1H COSY'               yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $kerry   bmse001177   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    1D_1H                             text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     1    1D_1H.xml                         text/xml         nmr/set01/transitions/1D_1H                   'TopSpin peak list'          bmse001177   1    
     1    1D_1H_0.png                       image/png        nmr/set01/spectra/1D_1H                       'Spectral image'             bmse001177   1    
     2    2D_1H-1H_TOCSY                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     2    2D_1H-1H_TOCSY_0.png              image/png        nmr/set01/spectra/2D_1H-1H_TOCSY              'Spectral image'             bmse001177   1    
     3    1D_13C                            text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     3    1D_13C.xml                        text/xml         nmr/set01/transitions/1D_13C                  'TopSpin peak list'          bmse001177   1    
     3    1D_13C_0.png                      image/png        nmr/set01/spectra/1D_13C                      'Spectral image'             bmse001177   1    
     4    1D_DEPT90                         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     4    1D_DEPT90.xml                     text/xml         nmr/set01/transitions/1D_DEPT90               'TopSpin peak list'          bmse001177   1    
     4    1D_DEPT90_0.png                   image/png        nmr/set01/spectra/1D_DEPT90                   'Spectral image'             bmse001177   1    
     5    1D_DEPT135                        text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     5    1D_DEPT135.xml                    text/xml         nmr/set01/transitions/1D_DEPT135              'TopSpin peak list'          bmse001177   1    
     5    1D_DEPT135_0.png                  image/png        nmr/set01/spectra/1D_DEPT135                  'Spectral image'             bmse001177   1    
     6    2D_1H-13C_HSQC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     6    2D_1H-13C_HSQC.xml                text/xml         nmr/set01/transitions/2D_1H-13C_HSQC          'TopSpin peak list'          bmse001177   1    
     6    2D_1H-13C_HSQC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HSQC              'Spectral image'             bmse001177   1    
     7    2D_1H-13C_HSQC_SW_small           text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     8    2D_1H-13C_HMBC                    text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     8    2D_1H-13C_HMBC_0.png              image/png        nmr/set01/spectra/2D_1H-13C_HMBC              'Spectral image'             bmse001177   1    
     9    2D_1H-1H_COSY                     text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     9    2D_1H-1H_COSY_0.png               image/png        nmr/set01/spectra/2D_1H-1H_COSY               'Spectral image'             bmse001177   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA         text/directory   nmr/set01                                     'NMR experiment directory'   bmse001177   1    
     10   2D_1H-13C_HSQC-TOCSY-ADIA_0.png   image/png        nmr/set01/spectra/2D_1H-13C_HSQC-TOCSY-ADIA   'Spectral image'             bmse001177   1    

   stop_

save_

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

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

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

save_chem_shift_ref_set01
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_ref_set01
   _Chem_shift_reference.Entry_ID      bmse001177
   _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

     C   13   TMS   'methyl carbons'   ppm   0.0   internal   direct   1.0   bmse001177   1    
     H   1    TMS   'methyl protons'   ppm   0.0   internal   direct   1.0   bmse001177   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_chem_shift_set01
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 chem_shift_set01
   _Assigned_chem_shift_list.Entry_ID                     bmse001177
   _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_ref_set01

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

     1    '1D 1H'                       1   $sample_1   bmse001177   1    
     2    '2D 1H-1H TOCSY'              1   $sample_1   bmse001177   1    
     3    '1D 13C'                      1   $sample_1   bmse001177   1    
     4    '1D DEPT90'                   1   $sample_1   bmse001177   1    
     5    '1D DEPT135'                  1   $sample_1   bmse001177   1    
     6    '2D 1H-13C HSQC'              1   $sample_1   bmse001177   1    
     8    '2D 1H-13C HMBC'              1   $sample_1   bmse001177   1    
     9    '2D 1H-1H COSY'               1   $sample_1   bmse001177   1    
     10   '2D 1H-13C HSQC-TOCSY-ADIA'   1   $sample_1   bmse001177   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_topspin   bmse001177   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_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.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    9    1   1   1   BMET001177   C23   C   13   139.6414   1   bmse001177   1    
     2    10   1   1   1   BMET001177   C24   C   13   139.6414   1   bmse001177   1    
     3    11   1   1   1   BMET001177   C31   C   13   136.8078   1   bmse001177   1    
     4    12   1   1   1   BMET001177   C19   C   13   136.8078   1   bmse001177   1    
     5    13   1   1   1   BMET001177   C32   C   13   136.8078   1   bmse001177   1    
     6    14   1   1   1   BMET001177   C20   C   13   136.8078   1   bmse001177   1    
     7    15   1   1   1   BMET001177   C26   C   13   136.8078   1   bmse001177   1    
     8    16   1   1   1   BMET001177   C28   C   13   136.8078   1   bmse001177   1    
     9    17   1   1   1   BMET001177   C25   C   13   136.8078   1   bmse001177   1    
     10   18   1   1   1   BMET001177   C27   C   13   136.8078   1   bmse001177   1    
     11   19   1   1   1   BMET001177   C30   C   13   136.8078   1   bmse001177   1    
     12   20   1   1   1   BMET001177   C29   C   13   136.8078   1   bmse001177   1    
     13   21   1   1   1   BMET001177   C9    C   13   21.1842    1   bmse001177   1    
     14   22   1   1   1   BMET001177   C10   C   13   21.1842    1   bmse001177   1    
     15   23   1   1   1   BMET001177   C16   C   13   96.7127    4   bmse001177   1    
     16   24   1   1   1   BMET001177   C17   C   13   136.8078   1   bmse001177   1    
     17   25   1   1   1   BMET001177   C18   C   13   136.8078   1   bmse001177   1    
     18   26   1   1   1   BMET001177   C21   C   13   135.907    1   bmse001177   1    
     19   27   1   1   1   BMET001177   C22   C   13   135.907    1   bmse001177   1    
     20   28   1   1   1   BMET001177   C13   C   13   96.7715    4   bmse001177   1    
     21   29   1   1   1   BMET001177   C15   C   13   97.0498    4   bmse001177   1    
     22   30   1   1   1   BMET001177   C14   C   13   97.2776    4   bmse001177   1    
     23   31   1   1   1   BMET001177   C5    C   13   11.1568    4   bmse001177   1    
     24   32   1   1   1   BMET001177   C11   C   13   36.7867    1   bmse001177   1    
     25   33   1   1   1   BMET001177   C12   C   13   36.7867    1   bmse001177   1    
     26   34   1   1   1   BMET001177   C6    C   13   11.176     4   bmse001177   1    
     27   35   1   1   1   BMET001177   C3    C   13   12.4394    4   bmse001177   1    
     28   36   1   1   1   BMET001177   C4    C   13   11.1568    4   bmse001177   1    
     29   37   1   1   1   BMET001177   C7    C   13   129.9229   1   bmse001177   1    
     30   38   1   1   1   BMET001177   C8    C   13   129.9229   1   bmse001177   1    
     31   39   1   1   1   BMET001177   C33   C   13   174.0088   1   bmse001177   1    
     32   40   1   1   1   BMET001177   C34   C   13   174.0088   1   bmse001177   1    
     33   41   1   1   1   BMET001177   C1    C   13   120.8344   1   bmse001177   1    
     34   42   1   1   1   BMET001177   C2    C   13   120.8344   1   bmse001177   1    
     35   43   1   1   1   BMET001177   H75   H   1    4.2846     1   bmse001177   1    
     36   44   1   1   1   BMET001177   H76   H   1    4.2846     1   bmse001177   1    
     37   45   1   1   1   BMET001177   H73   H   1    4.2846     1   bmse001177   1    
     38   46   1   1   1   BMET001177   H74   H   1    4.2846     1   bmse001177   1    
     39   47   1   1   1   BMET001177   H61   H   1    9.9931     4   bmse001177   1    
     40   48   1   1   1   BMET001177   H62   H   1    10.045     4   bmse001177   1    
     41   49   1   1   1   BMET001177   H63   H   1    10.1014    4   bmse001177   1    
     42   52   1   1   1   BMET001177   H69   H   1    9.9931     4   bmse001177   1    
     43   53   1   1   1   BMET001177   H71   H   1    3.5532     4   bmse001177   1    
     44   54   1   1   1   BMET001177   H70   H   1    3.5532     4   bmse001177   1    
     45   55   1   1   1   BMET001177   H55   H   1    3.5532     4   bmse001177   1    
     46   56   1   1   1   BMET001177   H53   H   1    3.1449     1   bmse001177   1    
     47   57   1   1   1   BMET001177   H54   H   1    3.1449     1   bmse001177   1    
     48   58   1   1   1   BMET001177   H65   H   1    3.1449     1   bmse001177   1    
     49   59   1   1   1   BMET001177   H66   H   1    3.1449     1   bmse001177   1    
     50   60   1   1   1   BMET001177   H67   H   1    3.5532     4   bmse001177   1    
     51   61   1   1   1   BMET001177   H68   H   1    3.5532     4   bmse001177   1    
     52   62   1   1   1   BMET001177   H56   H   1    3.5532     4   bmse001177   1    
     53   63   1   1   1   BMET001177   H57   H   1    3.6154     4   bmse001177   1    
     54   64   1   1   1   BMET001177   H58   H   1    3.6154     4   bmse001177   1    
     55   65   1   1   1   BMET001177   H47   H   1    3.6154     4   bmse001177   1    
     56   66   1   1   1   BMET001177   H48   H   1    3.6154     4   bmse001177   1    
     57   67   1   1   1   BMET001177   H49   H   1    3.6154     4   bmse001177   1    
     58   68   1   1   1   BMET001177   H52   H   1    3.6154     4   bmse001177   1    
     59   69   1   1   1   BMET001177   H50   H   1    8.3752     1   bmse001177   1    
     60   70   1   1   1   BMET001177   H51   H   1    8.3752     1   bmse001177   1    
     61   71   1   1   1   BMET001177   H59   H   1    6.1751     4   bmse001177   1    
     62   72   1   1   1   BMET001177   H60   H   1    6.3792     4   bmse001177   1    
     63   73   1   1   1   BMET001177   H43   H   1    6.1751     4   bmse001177   1    
     64   74   1   1   1   BMET001177   H44   H   1    6.1751     4   bmse001177   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   15   bmse001177   1    
     1   20   bmse001177   1    
     1   21   bmse001177   1    
     1   22   bmse001177   1    
     2   23   bmse001177   1    
     2   26   bmse001177   1    
     2   27   bmse001177   1    
     2   28   bmse001177   1    
     3   39   bmse001177   1    
     3   40   bmse001177   1    
     3   41   bmse001177   1    
     3   42   bmse001177   1    
     4   43   bmse001177   1    
     4   44   bmse001177   1    
     4   45   bmse001177   1    
     4   50   bmse001177   1    
     4   51   bmse001177   1    
     4   52   bmse001177   1    
     4   53   bmse001177   1    
     4   54   bmse001177   1    
     4   55   bmse001177   1    
     4   56   bmse001177   1    
     4   57   bmse001177   1    
     4   58   bmse001177   1    
     5   61   bmse001177   1    
     5   62   bmse001177   1    
     5   63   bmse001177   1    
     5   64   bmse001177   1    

   stop_

save_

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

save_spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_1H_set01
   _Spectral_peak_list.Entry_ID                       bmse001177
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 1H'

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

     1   H   1   'Full H'   16.03   ppm   bmse001177   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_topspin   bmse001177   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001177   1    
     2    bmse001177   1    
     3    bmse001177   1    
     4    bmse001177   1    
     5    bmse001177   1    
     6    bmse001177   1    
     7    bmse001177   1    
     8    bmse001177   1    
     9    bmse001177   1    
     10   bmse001177   1    
     11   bmse001177   1    
     12   bmse001177   1    
     13   bmse001177   1    
     14   bmse001177   1    
     15   bmse001177   1    
     16   bmse001177   1    
     17   bmse001177   1    
     18   bmse001177   1    
     19   bmse001177   1    
     20   bmse001177   1    
     21   bmse001177   1    
     22   bmse001177   1    
     23   bmse001177   1    
     24   bmse001177   1    
     25   bmse001177   1    
     26   bmse001177   1    
     27   bmse001177   1    
     28   bmse001177   1    
     29   bmse001177   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    193.14   'relative height'   bmse001177   1    
     2    225.42   'relative height'   bmse001177   1    
     3    213.31   'relative height'   bmse001177   1    
     4    214.49   'relative height'   bmse001177   1    
     5    51.54    'relative height'   bmse001177   1    
     6    55.54    'relative height'   bmse001177   1    
     7    69.38    'relative height'   bmse001177   1    
     8    70.42    'relative height'   bmse001177   1    
     9    54.84    'relative height'   bmse001177   1    
     10   54.05    'relative height'   bmse001177   1    
     11   76.65    'relative height'   bmse001177   1    
     12   77.91    'relative height'   bmse001177   1    
     13   74.16    'relative height'   bmse001177   1    
     14   72.82    'relative height'   bmse001177   1    
     15   93.17    'relative height'   bmse001177   1    
     16   94.90    'relative height'   bmse001177   1    
     17   91.91    'relative height'   bmse001177   1    
     18   87.19    'relative height'   bmse001177   1    
     19   162.69   'relative height'   bmse001177   1    
     20   89.86    'relative height'   bmse001177   1    
     21   545.73   'relative height'   bmse001177   1    
     22   512.36   'relative height'   bmse001177   1    
     23   678.13   'relative height'   bmse001177   1    
     24   146.50   'relative height'   bmse001177   1    
     25   280.89   'relative height'   bmse001177   1    
     26   141.47   'relative height'   bmse001177   1    
     27   228.61   'relative height'   bmse001177   1    
     28   83.99    'relative height'   bmse001177   1    
     29   330.38   'relative height'   bmse001177   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   10.0993   bmse001177   1    
     2    1   10.0481   bmse001177   1    
     3    1   10.0327   bmse001177   1    
     4    1   9.9868    bmse001177   1    
     5    1   8.4280    bmse001177   1    
     6    1   8.4048    bmse001177   1    
     7    1   8.3952    bmse001177   1    
     8    1   8.3721    bmse001177   1    
     9    1   8.3605    bmse001177   1    
     10   1   8.3373    bmse001177   1    
     11   1   6.4090    bmse001177   1    
     12   1   6.3934    bmse001177   1    
     13   1   6.3732    bmse001177   1    
     14   1   6.3576    bmse001177   1    
     15   1   6.2014    bmse001177   1    
     16   1   6.1895    bmse001177   1    
     17   1   6.1781    bmse001177   1    
     18   1   6.1663    bmse001177   1    
     19   1   4.2900    bmse001177   1    
     20   1   4.2753    bmse001177   1    
     21   1   3.6200    bmse001177   1    
     22   1   3.6008    bmse001177   1    
     23   1   3.5522    bmse001177   1    
     24   1   3.1717    bmse001177   1    
     25   1   3.1568    bmse001177   1    
     26   1   3.1417    bmse001177   1    
     27   1   2.5093    bmse001177   1    
     28   1   2.0934    bmse001177   1    
     29   1   1.9228    bmse001177   1    

   stop_

save_

save_spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_13C_set01
   _Spectral_peak_list.Entry_ID                       bmse001177
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001177   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_topspin   bmse001177   3    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001177   3    
     2    bmse001177   3    
     3    bmse001177   3    
     4    bmse001177   3    
     5    bmse001177   3    
     6    bmse001177   3    
     7    bmse001177   3    
     8    bmse001177   3    
     9    bmse001177   3    
     10   bmse001177   3    
     11   bmse001177   3    
     12   bmse001177   3    
     13   bmse001177   3    
     14   bmse001177   3    
     15   bmse001177   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    0.27   'relative height'   bmse001177   3    
     2    0.01   'relative height'   bmse001177   3    
     3    0.02   'relative height'   bmse001177   3    
     4    0.01   'relative height'   bmse001177   3    
     5    0.15   'relative height'   bmse001177   3    
     6    0.06   'relative height'   bmse001177   3    
     7    0.07   'relative height'   bmse001177   3    
     8    0.08   'relative height'   bmse001177   3    
     9    0.08   'relative height'   bmse001177   3    
     10   0.08   'relative height'   bmse001177   3    
     11   0.22   'relative height'   bmse001177   3    
     12   0.17   'relative height'   bmse001177   3    
     13   0.25   'relative height'   bmse001177   3    
     14   0.19   'relative height'   bmse001177   3    
     15   0.15   'relative height'   bmse001177   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   174.0088   bmse001177   3    
     2    1   139.6414   bmse001177   3    
     3    1   136.8078   bmse001177   3    
     4    1   135.9070   bmse001177   3    
     5    1   129.9229   bmse001177   3    
     6    1   120.8344   bmse001177   3    
     7    1   97.2776    bmse001177   3    
     8    1   97.0498    bmse001177   3    
     9    1   96.7715    bmse001177   3    
     10   1   96.7127    bmse001177   3    
     11   1   36.7867    bmse001177   3    
     12   1   21.1842    bmse001177   3    
     13   1   12.4394    bmse001177   3    
     14   1   11.1760    bmse001177   3    
     15   1   11.1586    bmse001177   3    

   stop_

   loop_
      _Assigned_spectral_transition.Spectral_transition_ID
      _Assigned_spectral_transition.Spectral_dim_ID
      _Assigned_spectral_transition.Assembly_atom_ID
      _Assigned_spectral_transition.Val
      _Assigned_spectral_transition.Assigned_chem_shift_list_ID
      _Assigned_spectral_transition.Atom_chem_shift_ID
      _Assigned_spectral_transition.Entity_assembly_ID
      _Assigned_spectral_transition.Entity_ID
      _Assigned_spectral_transition.Comp_index_ID
      _Assigned_spectral_transition.Comp_ID
      _Assigned_spectral_transition.Atom_ID
      _Assigned_spectral_transition.Entry_ID
      _Assigned_spectral_transition.Spectral_peak_list_ID

     1    1   39   174.0088   1   31   1   1   1   BMET001177   C33   bmse001177   3    
     11   1   33   36.7867    1   25   1   1   1   BMET001177   C12   bmse001177   3    
     12   1   21   21.1842    1   13   1   1   1   BMET001177   C9    bmse001177   3    
     2    1   9    139.6414   1   1    1   1   1   BMET001177   C23   bmse001177   3    
     3    1   11   136.8078   1   3    1   1   1   BMET001177   C31   bmse001177   3    
     4    1   27   135.9070   1   19   1   1   1   BMET001177   C22   bmse001177   3    
     5    1   37   129.9229   1   29   1   1   1   BMET001177   C7    bmse001177   3    
     6    1   41   120.8344   1   33   1   1   1   BMET001177   C1    bmse001177   3    

   stop_

save_

save_spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT90_set01
   _Spectral_peak_list.Entry_ID                       bmse001177
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001177   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_topspin   bmse001177   4    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1   bmse001177   4    
     2   bmse001177   4    
     3   bmse001177   4    
     4   bmse001177   4    
     5   bmse001177   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   15.00   'relative height'   bmse001177   4    
     2   8.85    'relative height'   bmse001177   4    
     3   10.54   'relative height'   bmse001177   4    
     4   10.32   'relative height'   bmse001177   4    
     5   10.52   'relative height'   bmse001177   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   129.9003   bmse001177   4    
     2   1   97.2613    bmse001177   4    
     3   1   97.0345    bmse001177   4    
     4   1   96.7552    bmse001177   4    
     5   1   96.6945    bmse001177   4    

   stop_

save_

save_spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_1D_DEPT135_set01
   _Spectral_peak_list.Entry_ID                       bmse001177
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1
   _Spectral_peak_list.Details                        'F1: 13C'

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

     1   C   13   'Full C'   236.77   ppm   bmse001177   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_topspin   bmse001177   5    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001177   5    
     2    bmse001177   5    
     3    bmse001177   5    
     4    bmse001177   5    
     5    bmse001177   5    
     6    bmse001177   5    
     7    bmse001177   5    
     8    bmse001177   5    
     9    bmse001177   5    
     10   bmse001177   5    

   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    7.26     'relative height'   bmse001177   5    
     2    -3.22    'relative height'   bmse001177   5    
     3    4.09     'relative height'   bmse001177   5    
     4    5.03     'relative height'   bmse001177   5    
     5    5.18     'relative height'   bmse001177   5    
     6    4.73     'relative height'   bmse001177   5    
     7    -12.27   'relative height'   bmse001177   5    
     8    -12.00   'relative height'   bmse001177   5    
     9    15.00    'relative height'   bmse001177   5    
     10   11.70    'relative height'   bmse001177   5    

   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   129.8775   bmse001177   5    
     2    1   120.7945   bmse001177   5    
     3    1   97.2417    bmse001177   5    
     4    1   97.0155    bmse001177   5    
     5    1   96.7377    bmse001177   5    
     6    1   96.6752    bmse001177   5    
     7    1   36.7447    bmse001177   5    
     8    1   21.1399    bmse001177   5    
     9    1   12.3973    bmse001177   5    
     10   1   11.1277    bmse001177   5    

   stop_

save_

save_spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peaks_2D_1H_13C_HSQC_set01
   _Spectral_peak_list.Entry_ID                       bmse001177
   _Spectral_peak_list.ID                             6
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D 1H-13C HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2
   _Spectral_peak_list.Details                        'F1: 13C, F2: 1H'

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

     1   C   13   'Full C'   165.64   ppm   bmse001177   6    
     2   H   1    'Full H'   12.99    ppm   bmse001177   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_topspin   bmse001177   6    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse001177   6    
     2    bmse001177   6    
     3    bmse001177   6    
     4    bmse001177   6    
     5    bmse001177   6    
     6    bmse001177   6    
     7    bmse001177   6    
     8    bmse001177   6    
     9    bmse001177   6    
     10   bmse001177   6    

   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    50365.81    'absolute height'   bmse001177   6    
     2    86937.06    'absolute height'   bmse001177   6    
     3    54623.88    'absolute height'   bmse001177   6    
     4    80007.19    'absolute height'   bmse001177   6    
     5    101573.83   'absolute height'   bmse001177   6    
     6    84006.27    'absolute height'   bmse001177   6    
     7    228096.35   'absolute height'   bmse001177   6    
     8    187525.12   'absolute height'   bmse001177   6    
     9    251990.77   'absolute height'   bmse001177   6    
     10   259906.14   'absolute height'   bmse001177   6    

   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   129.8237   bmse001177   6    
     1    2   8.3752     bmse001177   6    
     2    1   120.7799   bmse001177   6    
     2    2   6.1751     bmse001177   6    
     3    1   120.7799   bmse001177   6    
     3    2   6.3792     bmse001177   6    
     4    1   96.8196    bmse001177   6    
     4    2   10.1014    bmse001177   6    
     5    1   97.1008    bmse001177   6    
     5    2   10.0450    bmse001177   6    
     6    1   97.0539    bmse001177   6    
     6    2   9.9931     bmse001177   6    
     7    1   36.6705    bmse001177   6    
     7    2   3.1449     bmse001177   6    
     8    1   21.1218    bmse001177   6    
     8    2   4.2846     bmse001177   6    
     9    1   12.4940    bmse001177   6    
     9    2   3.6154     bmse001177   6    
     10   1   11.1917    bmse001177   6    
     10   2   3.5532     bmse001177   6    

   stop_

save_
