data_bmse000206

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             bmse000206
   _Entry.Title                          caffeine
   _Entry.Version_type                   update
   _Entry.Submission_date                2006-02-23
   _Entry.Accession_date                 2006-02-23
   _Entry.Last_release_date              2011-04-11
   _Entry.Original_release_date          2006-02-23
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.0.46
   _Entry.Original_NMR_STAR_version      3.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Details                        ?
   _Entry.BMRB_internal_directory_name   caffeine

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

       1   Qiu      Cui        ?    ?   bmse000206  
       2   Ian      Lewis      ?    ?   bmse000206  
       3   Gareth   Westler    ?    ?   bmse000206  
       4   Mark     Anderson   E.   ?   bmse000206  
       5   John     Markley    L.   ?   bmse000206  
   stop_

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

       metabolomics  "Madison Metabolomics Consortium"  MMC   bmse000206  
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

       assigned_chemical_shifts   1   bmse000206  
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      "13C chemical shifts"  5    bmse000206  
      "1H chemical shifts"   10   bmse000206  
   stop_

   loop_
      _Release.Release_number
      _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"                                            bmse000206  
       2    2007-07-13   2007-07-16   update     BMRB    "_Chem_comp_atom loop added to chem_comp saveframe"                    bmse000206  
       3    2007-09-11   2007-09-11   update     BMRB    "STAR format corrections"                                              bmse000206  
       4    2007-10-03   2007-10-03   update     Author  "Transitions and assignments provided by Gareth Westler"               bmse000206  
       5    2008-03-17   2008-03-17   update     BMRB    "Added, optionally populated, loop value _Peak_char.Coupling_pattern"  bmse000206  
       6    2008-04-24   2008-04-24   update     BMRB    "set _Peak_char.Type values to enumerated values"                      bmse000206  
       7    2008-10-21   2008-10-21   update     BMRB    "Added assembly and entity information"                                bmse000206  
       8    2008-11-03   2008-11-03   update     BMRB    "Altered tag names due to dictionary update"                           bmse000206  
       9    2009-07-20   2009-07-20   update     BMRB    "Updated the InChI string to match PubChem"                            bmse000206  
       10   2010-11-09   2010-11-09   update     BMRB    "Reset sweep widths to those found in parameter files"                 bmse000206  
       11   2010-11-30   2010-11-30   update     BMRB    "Added 1 PDB ID to Chem_comp_db_link"                                  bmse000206  
       12   2011-01-31   2011-01-31   update     BMRB    "Reset Formula_mono_iso_wt_13C_15N"                                    bmse000206  
       13   2011-04-04   2011-04-04   update     BMRB    "Added Provenance tag to chem_comp"                                    bmse000206  
       14   2011-04-07   2011-04-07   update     BMRB    "Removed/fixed empty _Assigned_peak_chem_shift loops"                  bmse000206  
       15   2011-04-11   2011-04-11   update     BMRB    "Moved Dept 135 phase val info from _Peak_general_char to _Peak_char"  bmse000206  
   stop_

save_


save_citation_1
   _Citation.Sf_category     citations
   _Citation.Sf_framecode    citation_1
   _Citation.Entry_ID        bmse000206
   _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
   _Citation.Details         ?

   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    D.   Wheeler      D.   L.   ?   bmse000206   1  
       2    T.   Barrett      T.   ?    ?   bmse000206   1  
       3    D.   Benson       D.   A.   ?   bmse000206   1  
       4    S.   Bryant       S.   H.   ?   bmse000206   1  
       5    K.   Canese       K.   ?    ?   bmse000206   1  
       6    V.   Chetvenin    V.   ?    ?   bmse000206   1  
       7    D.   Church       D.   M.   ?   bmse000206   1  
       8    M.   DiCuccio     M.   ?    ?   bmse000206   1  
       9    R.   Edgar        R.   ?    ?   bmse000206   1  
       10   S.   Federhen     S.   ?    ?   bmse000206   1  
       11   L.   Geer         L.   Y.   ?   bmse000206   1  
       12   W.   Helmberg     W.   ?    ?   bmse000206   1  
       13   Y.   Kapustin     Y.   ?    ?   bmse000206   1  
       14   D.   Kenton       D.   L.   ?   bmse000206   1  
       15   O.   Khovayko     O.   ?    ?   bmse000206   1  
       16   D.   Lipman       D.   J.   ?   bmse000206   1  
       17   T.   Madden       T.   L.   ?   bmse000206   1  
       18   D.   Maglott      D.   R.   ?   bmse000206   1  
       19   J.   Ostell       J.   ?    ?   bmse000206   1  
       20   K.   Pruitt       K.   D.   ?   bmse000206   1  
       21   G.   Schuler      G.   D.   ?   bmse000206   1  
       22   L.   Schriml      L.   M.   ?   bmse000206   1  
       23   E.   Sequeira     E.   ?    ?   bmse000206   1  
       24   S.   Sherry       S.   T.   ?   bmse000206   1  
       25   K.   Sirotkin     K.   ?    ?   bmse000206   1  
       26   A.   Souvorov     A.   ?    ?   bmse000206   1  
       27   G.   Starchenko   G.   ?    ?   bmse000206   1  
       28   T.   Suzek        T.   O.   ?   bmse000206   1  
       29   R.   Tatusov      R.   ?    ?   bmse000206   1  
       30   T.   Tatusova     T.   A.   ?   bmse000206   1  
       31   L.   Bagner       L.   ?    ?   bmse000206   1  
       32   E.   Yaschenko    E.   ?    ?   bmse000206   1  
   stop_

save_


save_assembly
   _Assembly.Sf_category            assembly
   _Assembly.Sf_framecode           assembly
   _Assembly.Entry_ID               bmse000206
   _Assembly.ID                     1
   _Assembly.Name                   caffeine
   _Assembly.Number_of_components   1
   _Assembly.Organic_ligands        0
   _Assembly.Metal_ions             ?
   _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.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

       1   caffeine   1  $caffeine    yes   native   no   no  . . .  bmse000206   1  
   stop_

save_


save_caffeine
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      caffeine
   _Entity.Entry_ID                          bmse000206
   _Entity.ID                                1
   _Entity.BMRB_code                         ?
   _Entity.Name                              Caffeine
   _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    bmse000206   1  
   stop_

save_


save_chem_comp_1
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_1
   _Chem_comp.Entry_ID                          bmse000206
   _Chem_comp.ID                                1
   _Chem_comp.Provenance                        PubChem
   _Chem_comp.Name                              Caffeine
   _Chem_comp.Type                              non-polymer
   _Chem_comp.BMRB_code                         ?
   _Chem_comp.PDB_code                          ?
   _Chem_comp.InCHi_code                       
;
InChI=1S/C8H10N4O2/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2/h4H,1-3H3
;
   _Chem_comp.Mon_nstd_flag                     ?
   _Chem_comp.Std_deriv_one_letter_code         ?
   _Chem_comp.Std_deriv_three_letter_code       ?
   _Chem_comp.Std_deriv_BMRB_code               ?
   _Chem_comp.Std_deriv_PDB_code                ?
   _Chem_comp.Formal_charge                     ?
   _Chem_comp.Paramagnetic                      no
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                          'C8 H10 N4 O2'
   _Chem_comp.Formula_weight                    194.1906000000
   _Chem_comp.Formula_mono_iso_wt_nat           194.080375586
   _Chem_comp.Formula_mono_iso_wt_13C           202.107214288
   _Chem_comp.Formula_mono_iso_wt_15N           198.068515159
   _Chem_comp.Formula_mono_iso_wt_13C_15N       206.0953538612
   _Chem_comp.Image_file_name                   standards/caffeine/lit/9684.png
   _Chem_comp.Image_file_format                 png
   _Chem_comp.Topo_file_name                    ?
   _Chem_comp.Topo_file_format                  ?
   _Chem_comp.Struct_file_name                  standards/caffeine/lit/9684.mol
   _Chem_comp.Struct_file_format                mol
   _Chem_comp.Stereochem_param_file_name        ?
   _Chem_comp.Details                           ?
   _Chem_comp.DB_query_date                     ?
   _Chem_comp.DB_last_query_revised_last_date   ?

   loop_
      _Chem_comp_common_name.Name
      _Chem_comp_common_name.Type
      _Chem_comp_common_name.Entry_ID
      _Chem_comp_common_name.Comp_ID

       Caffeine                                            synonym   bmse000206   1  
       Anacin                                              synonym   bmse000206   1  
       Dexitac                                             synonym   bmse000206   1  
       Vivarin                                             synonym   bmse000206   1  
      "Xanthine, 1,3,7-trimethyl"                          synonym   bmse000206   1  
      "Kofein [Czech]"                                     synonym   bmse000206   1  
      "Caffeine (natural)"                                 synonym   bmse000206   1  
       Quick-Pep                                           synonym   bmse000206   1  
       Caffine                                             synonym   bmse000206   1  
      "Caffeine, synthetic"                                synonym   bmse000206   1  
       Cafergot                                            synonym   bmse000206   1  
       Methyltheobromide                                   synonym   bmse000206   1  
       Coffeine                                            synonym   bmse000206   1  
       Tirend                                              synonym   bmse000206   1  
       Vanquish                                            synonym   bmse000206   1  
       Cafecon                                             synonym   bmse000206   1  
       Cafamil                                             synonym   bmse000206   1  
      "Anacin Maximum Strength"                            synonym   bmse000206   1  
       Coffeinum                                           synonym   bmse000206   1  
      "Propoxyphene Compound 65"                           synonym   bmse000206   1  
       Norgesic                                            synonym   bmse000206   1  
      "Caffeine [BAN:JAN]"                                 synonym   bmse000206   1  
      "Methylxanthine theophylline"                        synonym   bmse000206   1  
       Cafeina                                             synonym   bmse000206   1  
      "Koffein [German]"                                   synonym   bmse000206   1  
       NO-Doz                                              synonym   bmse000206   1  
      "Hycomine Compound"                                  synonym   bmse000206   1  
       Alert-pep                                           synonym   bmse000206   1  
      "SK-65 Compound"                                     synonym   bmse000206   1  
       Methyltheobromine                                   synonym   bmse000206   1  
       Organex                                             synonym   bmse000206   1  
       Dasin                                               synonym   bmse000206   1  
       Theine                                              synonym   bmse000206   1  
       CAFFEINE                                            synonym   bmse000206   1  
       1,3,7-Trimethylxanthine                             synonym   bmse000206   1  
      "Caffeina [Italian]"                                 synonym   bmse000206   1  
      "Refresh'N"                                          synonym   bmse000206   1  
      "Nix Nap"                                            synonym   bmse000206   1  
      "1H-Purine-2,6-dione, 3,7-dihydro-1,3,7-trimethyl-"  synonym   bmse000206   1  
      "Theophylline, 7-methyl"                             synonym   bmse000206   1  
       Mateina                                             synonym   bmse000206   1  
      "Theobromine, 1-methyl-"                             synonym   bmse000206   1  
       Nodaca                                              synonym   bmse000206   1  
       DHCplus                                             synonym   bmse000206   1  
       Synalgos-DC                                         synonym   bmse000206   1  
       Thein                                               synonym   bmse000206   1  
       Koffein                                             synonym   bmse000206   1  
       Synalgos                                            synonym   bmse000206   1  
      "Midol Maximum Strength"                             synonym   bmse000206   1  
       Stim                                                synonym   bmse000206   1  
      "Caffeine, anhydrous"                                synonym   bmse000206   1  
       Caffedrine                                          synonym   bmse000206   1  
      "Coffein [German]"                                   synonym   bmse000206   1  
      "Eldiatric C"                                        synonym   bmse000206   1  
       Phensal                                             synonym   bmse000206   1  
       Guaranine                                           synonym   bmse000206   1  
       Wigraine                                            synonym   bmse000206   1  
       1,3,7-Trimethyl-2,6-dioxopurine                     synonym   bmse000206   1  
       Caffein                                             synonym   bmse000206   1  
       Cafipel                                             synonym   bmse000206   1  
       3,7-Dihydro-1,3,7-trimethyl-1H-purine-2,6-dione     synonym   bmse000206   1  
      "P-A-C Analgesic Tablets"                            synonym   bmse000206   1  
      "Anhydrous caffeine"                                 synonym   bmse000206   1  
   stop_

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

       1,3,7-trimethylpurine-2,6-dione     IUPAC               bmse000206   1  
       1,3,7-trimethylpurine-2,6-quinone   IUPAC_TRADITIONAL   bmse000206   1  
   stop_

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

       Isomeric    CN1C=NC2=C1C(=O)N(C(=O)N2C)C   bmse000206   1  
       Canonical   CN1C=NC2=C1C(=O)N(C(=O)N2C)C   bmse000206   1  
   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

       C1    C   ?   ?   ?   ?   5.8550   1.7553    bmse000206   1  
       C2    C   ?   ?   ?   ?   3.7321   -2.0000   bmse000206   1  
       C3    C   ?   ?   ?   ?   2.0000   1.0000    bmse000206   1  
       C4    C   ?   ?   ?   ?   6.1279   0.0000    bmse000206   1  
       C5    C   ?   ?   ?   ?   4.5981   0.5000    bmse000206   1  
       C6    C   ?   ?   ?   ?   4.5981   -0.5000   bmse000206   1  
       C7    C   ?   ?   ?   ?   3.7321   1.0000    bmse000206   1  
       C8    C   ?   ?   ?   ?   2.8660   -0.5000   bmse000206   1  
       N9    N   ?   ?   ?   ?   5.5443   -0.8047   bmse000206   1  
       N10   N   ?   ?   ?   ?   5.5443   0.8047    bmse000206   1  
       N11   N   ?   ?   ?   ?   3.7321   -1.0000   bmse000206   1  
       N12   N   ?   ?   ?   ?   2.8660   0.5000    bmse000206   1  
       O13   O   ?   ?   ?   ?   3.7321   2.0000    bmse000206   1  
       O14   O   ?   ?   ?   ?   2.0000   -1.0000   bmse000206   1  
       H15   H   ?   ?   ?   ?   6.4443   1.5626    bmse000206   1  
       H16   H   ?   ?   ?   ?   6.0476   2.3446    bmse000206   1  
       H17   H   ?   ?   ?   ?   5.2656   1.9479    bmse000206   1  
       H18   H   ?   ?   ?   ?   3.1121   -2.0000   bmse000206   1  
       H19   H   ?   ?   ?   ?   3.7321   -2.6200   bmse000206   1  
       H20   H   ?   ?   ?   ?   4.3521   -2.0000   bmse000206   1  
       H21   H   ?   ?   ?   ?   2.3100   1.5369    bmse000206   1  
       H22   H   ?   ?   ?   ?   1.4631   1.3100    bmse000206   1  
       H23   H   ?   ?   ?   ?   1.6900   0.4631    bmse000206   1  
       H24   H   ?   ?   ?   ?   6.7479   0.0000    bmse000206   1  
   stop_

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

       C1    C1    BMRB   bmse000206   1  
       C2    C2    BMRB   bmse000206   1  
       C3    C3    BMRB   bmse000206   1  
       C4    C4    BMRB   bmse000206   1  
       C5    C5    BMRB   bmse000206   1  
       C6    C6    BMRB   bmse000206   1  
       C7    C7    BMRB   bmse000206   1  
       C8    C8    BMRB   bmse000206   1  
       N9    N9    BMRB   bmse000206   1  
       N10   N10   BMRB   bmse000206   1  
       N11   N11   BMRB   bmse000206   1  
       N12   N12   BMRB   bmse000206   1  
       O13   O13   BMRB   bmse000206   1  
       O14   O14   BMRB   bmse000206   1  
       H15   H15   BMRB   bmse000206   1  
       H16   H16   BMRB   bmse000206   1  
       H17   H17   BMRB   bmse000206   1  
       H18   H18   BMRB   bmse000206   1  
       H19   H19   BMRB   bmse000206   1  
       H20   H20   BMRB   bmse000206   1  
       H21   H21   BMRB   bmse000206   1  
       H22   H22   BMRB   bmse000206   1  
       H23   H23   BMRB   bmse000206   1  
       H24   H24   BMRB   bmse000206   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.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

       1    covalent   SING   C1   N10   ?   bmse000206   1  
       2    covalent   SING   C1   H15   ?   bmse000206   1  
       3    covalent   SING   C1   H16   ?   bmse000206   1  
       4    covalent   SING   C1   H17   ?   bmse000206   1  
       5    covalent   SING   C2   N11   ?   bmse000206   1  
       6    covalent   SING   C2   H18   ?   bmse000206   1  
       7    covalent   SING   C2   H19   ?   bmse000206   1  
       8    covalent   SING   C2   H20   ?   bmse000206   1  
       9    covalent   SING   C3   N12   ?   bmse000206   1  
       10   covalent   SING   C3   H21   ?   bmse000206   1  
       11   covalent   SING   C3   H22   ?   bmse000206   1  
       12   covalent   SING   C3   H23   ?   bmse000206   1  
       13   covalent   DOUB   C4   N9    ?   bmse000206   1  
       14   covalent   SING   C4   N10   ?   bmse000206   1  
       15   covalent   SING   C4   H24   ?   bmse000206   1  
       16   covalent   DOUB   C5   C6    ?   bmse000206   1  
       17   covalent   SING   C5   C7    ?   bmse000206   1  
       18   covalent   SING   C5   N10   ?   bmse000206   1  
       19   covalent   SING   C6   N9    ?   bmse000206   1  
       20   covalent   SING   C6   N11   ?   bmse000206   1  
       21   covalent   SING   C7   N12   ?   bmse000206   1  
       22   covalent   DOUB   C7   O13   ?   bmse000206   1  
       23   covalent   SING   C8   N11   ?   bmse000206   1  
       24   covalent   SING   C8   N12   ?   bmse000206   1  
       25   covalent   DOUB   C8   O14   ?   bmse000206   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_code
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_experimental_method
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_details
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

       no   PubChem                        148854          sid                  ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   PubChem                        2519            cid                  ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   PubChem                        9684            sid                  ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   KEGG                           C07481         "compound ID"         ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no  "CAS Registry"                  58-08-2        "registry number"     ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no  "CAS Registry"                  71701-02-5     "registry number"     ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no  "CAS Registry"                  95789-13-2     "registry number"     ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   CHEBI                          27732           ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no  "Beilstein Handbook Reference"  5-26-13-00558   ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   EINECS                         200-362-1       ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   NSC                            5036            ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   CCRIS                          1314            ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   HSDB                           36              ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no  "FEMA No."                      2224            ?                    ?   Caffeine   ?  "matching entry"  ?   bmse000206   1  
       no   PDB                            CFF            "Chemical Component"  ?   Caffeine   ?  "matching entry"  ?   bmse000206   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    bmse000206   1  
   stop_

save_


save_sample_1
   _Sample.Sf_category     sample
   _Sample.Sf_framecode    sample_1
   _Sample.Entry_ID        bmse000206
   _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.Product_ID
      _Sample_component.Type
      _Sample_component.Concentration_val
      _Sample_component.Concentration_val_min
      _Sample_component.Concentration_val_max
      _Sample_component.Concentration_val_units
      _Sample_component.Concentration_val_err
      _Sample_component.Vendor
      _Sample_component.Vendor_product_name
      _Sample_component.Vendor_product_code
      _Sample_component.Entry_ID
      _Sample_component.Sample_ID

       1   Caffeine          "natural abundance"  1  $caffeine    ?   Solute      Saturated   ?   ?   1    ?   Sigma   Caffeine   C-0750   bmse000206   1  
       2   D2O                ?                   1   ?           ?   Solvent     100         ?   ?   %    ?   ?       ?          ?        bmse000206   1  
       3  "sodium phosphate"  ?                   1   ?           ?   Buffer      50          ?   ?   mM   ?   ?       ?          ?        bmse000206   1  
       4  "sodium azide"      ?                   1   ?           ?   Cytocide    500         ?   ?   uM   ?   ?       ?          ?        bmse000206   1  
       5   DSS                ?                   1   ?           ?   Reference   500         ?   ?   uM   ?   ?       ?          ?        bmse000206   1  
   stop_

save_


save_sample_conditions_1
   _Sample_condition_list.Sf_category     sample_conditions
   _Sample_condition_list.Sf_framecode    sample_conditions_1
   _Sample_condition_list.Entry_ID        bmse000206
   _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

       pH            7.4   ?   pH   bmse000206   1  
       temperature   298   ?   K    bmse000206   1  
   stop_

save_


save_software_1
   _Software.Sf_category     software
   _Software.Sf_framecode    software_1
   _Software.Entry_ID        bmse000206
   _Software.ID              1
   _Software.Name            NMRPipe
   _Software.Version         ?
   _Software.Details         ?

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

      "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax"  ?   ?   bmse000206   1  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

       Processing   bmse000206   1  
   stop_

save_


save_software_2
   _Software.Sf_category     software
   _Software.Sf_framecode    software_2
   _Software.Entry_ID        bmse000206
   _Software.ID              2
   _Software.Name            XWIN-NMR
   _Software.Version         3.5
   _Software.Details         ?

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

      "Bruker Biospin"  ?   ?   bmse000206   2  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

       Collection      bmse000206   2  
       Processing      bmse000206   2  
      "Data analysis"  bmse000206   2  
      "Peak picking"   bmse000206   2  
   stop_

save_


save_software_3
   _Software.Sf_category     software
   _Software.Sf_framecode    software_3
   _Software.Entry_ID        bmse000206
   _Software.ID              3
   _Software.Name            NMRDraw
   _Software.Version         2.3
   _Software.Details         ?

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

      "F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax"  ?   ?   bmse000206   3  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      "Data analysis"  bmse000206   3  
      "Peak picking"   bmse000206   3  
   stop_

save_


save_software_4
   _Software.Sf_category     software
   _Software.Sf_framecode    software_4
   _Software.Entry_ID        bmse000206
   _Software.ID              4
   _Software.Name            NUTS
   _Software.Version        '1D Version - 20060331'
   _Software.Details         ?

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

      "Acorn NMR Inc."  ?   ?   bmse000206   4  
   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      "Data analysis"  bmse000206   4  
      "Peak picking"   bmse000206   4  
   stop_

save_


save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     Bruker_DMX_400
   _NMR_spectrometer.Entry_ID         bmse000206
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DMX
   _NMR_spectrometer.Field_strength   400

save_


save_experiment_list
   _Experiment_list.Sf_category     experiment_list
   _Experiment_list.Sf_framecode    experiment_list
   _Experiment_list.Entry_ID        bmse000206
   _Experiment_list.ID              1
   _Experiment_list.Details         ?

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NMR_spec_expt_ID
      _Experiment.NMR_spec_expt_label
      _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.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

       1  "1D 1H"             yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_400    ?   ?   bmse000206   1  
       2  "2D [1H,1H]-TOCSY"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_400    ?   ?   bmse000206   1  
       3  "1D 13C"            yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_400    ?   ?   bmse000206   1  
       4  "1D DEPT90"         yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_400    ?   ?   bmse000206   1  
       5  "1D DEPT135"        yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_400    ?   ?   bmse000206   1  
       6  "2D [1H,13C]-HSQC"  yes   ?   ?   1  $sample_1    isotropic   1  $sample_conditions_1    1  $Bruker_DMX_400    ?   ?   bmse000206   1  
   stop_

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

       1   caffeine/nmr/bmse000206/1H/*                         "Time-domain (raw spectral data)"  ?   bmse000206   1  
       1   caffeine/nmr/bmse000206/peak_lists/1H.list           "Peak lists"                       ?   bmse000206   1  
       1   caffeine/nmr/bmse000206/spectra_png/1H.png           "Spectral image"                   ?   bmse000206   1  
       2   caffeine/nmr/bmse000206/HH_TOCSY/*                   "Time-domain (raw spectral data)"  ?   bmse000206   1  
       2   caffeine/nmr/bmse000206/peak_lists/HH_TOCSY.list     "Peak lists"                       ?   bmse000206   1  
       2   caffeine/nmr/bmse000206/spectra_png/HH_TOCSY.png     "Spectral image"                   ?   bmse000206   1  
       3   caffeine/nmr/bmse000206/13C/*                        "Time-domain (raw spectral data)"  ?   bmse000206   1  
       3   caffeine/nmr/bmse000206/peak_lists/13C.list          "Peak lists"                       ?   bmse000206   1  
       3   caffeine/nmr/bmse000206/spectra_png/13C.png          "Spectral image"                   ?   bmse000206   1  
       4   caffeine/nmr/bmse000206/DEPT_90/*                    "Time-domain (raw spectral data)"  ?   bmse000206   1  
       4   caffeine/nmr/bmse000206/peak_lists/DEPT_90.list      "Peak lists"                       ?   bmse000206   1  
       4   caffeine/nmr/bmse000206/spectra_png/DEPT_90.png      "Spectral image"                   ?   bmse000206   1  
       5   caffeine/nmr/bmse000206/DEPT_135/*                   "Time-domain (raw spectral data)"  ?   bmse000206   1  
       5   caffeine/nmr/bmse000206/peak_lists/DEPT_135.list     "Peak lists"                       ?   bmse000206   1  
       5   caffeine/nmr/bmse000206/spectra_png/DEPT_135.png     "Spectral image"                   ?   bmse000206   1  
       6   caffeine/nmr/bmse000206/1H_13C_HSQC/*                "Time-domain (raw spectral data)"  ?   bmse000206   1  
       6   caffeine/nmr/bmse000206/peak_lists/1H_13C_HSQC.list  "Peak lists"                       ?   bmse000206   1  
       6   caffeine/nmr/bmse000206/spectra_png/1H_13C_HSQC.png  "Spectral image"                   ?   bmse000206   1  
   stop_

save_


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        bmse000206
   _Chem_shift_reference.ID              1
   _Chem_shift_reference.Details         ?

   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.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

       H   1    DSS  "methyl protons"  ppm   0.00   internal   direct     1.000000000   ?   ?   ?   bmse000206   1  
       C   13   DSS  "methyl protons"  ppm   0.00   ?          indirect   0.251449530   ?   ?   ?   bmse000206   1  
   stop_

save_



    ###################################
    #  Assigned chemical shift lists  #
    ###################################

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (geminal atoms and geminal methyl     #
#                         groups with identical chemical shifts   #
#                         are assumed to be assigned to           #
#                         stereospecific atoms)                   #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups                           #
#      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) #
#      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                      bmse000206
   _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
   _Assigned_chem_shift_list.Error_derivation_method       ?
   _Assigned_chem_shift_list.Details                       ?

   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    bmse000206   1  
       2  "2D [1H,1H]-TOCSY"  1  $sample_1    bmse000206   1  
       3  "1D 13C"            1  $sample_1    bmse000206   1  
       4  "1D DEPT90"         1  $sample_1    bmse000206   1  
       5  "1D DEPT135"        1  $sample_1    bmse000206   1  
       6  "2D [1H,13C]-HSQC"  1  $sample_1    bmse000206   1  
   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Method_ID
      _Chem_shift_software.Method_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

       1  $software_2    ?   ?   bmse000206   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.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

       1    1   1   1   C1    C   13   36.166    ?   ?   1   ?   ?   ?   C1    ?                                              bmse000206   1  
       2    1   1   1   C2    C   13   32.517    ?   ?   4   ?   ?   ?   C2    ?                                              bmse000206   1  
       3    1   1   1   C3    C   13   30.609    ?   ?   4   ?   ?   ?   C3    ?                                              bmse000206   1  
       4    1   1   1   C4    C   13   146.174   ?   ?   1   ?   ?   ?   C4    ?                                              bmse000206   1  
       5    1   1   1   C5    C   13   109.993   ?   ?   1   ?   ?   ?   C5   "Theoretical calculations used for assignment"  bmse000206   1  
       6    1   1   1   H15   H   1    3.878     ?   ?   1   ?   ?   ?   H15   ?                                              bmse000206   1  
       7    1   1   1   H16   H   1    3.878     ?   ?   1   ?   ?   ?   H16   ?                                              bmse000206   1  
       8    1   1   1   H17   H   1    3.878     ?   ?   1   ?   ?   ?   H17   ?                                              bmse000206   1  
       9    1   1   1   H18   H   1    3.397     ?   ?   4   ?   ?   ?   H18   ?                                              bmse000206   1  
       10   1   1   1   H19   H   1    3.229     ?   ?   4   ?   ?   ?   H19   ?                                              bmse000206   1  
       11   1   1   1   H20   H   1    3.397     ?   ?   4   ?   ?   ?   H20   ?                                              bmse000206   1  
       12   1   1   1   H21   H   1    3.229     ?   ?   4   ?   ?   ?   H21   ?                                              bmse000206   1  
       13   1   1   1   H22   H   1    3.397     ?   ?   4   ?   ?   ?   H22   ?                                              bmse000206   1  
       14   1   1   1   H23   H   1    3.229     ?   ?   4   ?   ?   ?   H23   ?                                              bmse000206   1  
       15   1   1   1   H24   H   1    7.875     ?   ?   1   ?   ?   ?   H24   ?                                              bmse000206   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   2    bmse000206   1  
       1   3    bmse000206   1  
       2   9    bmse000206   1  
       2   10   bmse000206   1  
       2   11   bmse000206   1  
       2   12   bmse000206   1  
       2   13   bmse000206   1  
       2   14   bmse000206   1  
   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                        bmse000206
   _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                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1  "Full H"  ?   4807.69230769231   ?   ?   bmse000206   1  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_2    ?   ?   bmse000206   1  
       2  $software_4    ?   ?   bmse000206   1  
   stop_

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

       1   ?   ?   bmse000206   1  
       2   ?   ?   bmse000206   1  
       3   ?   ?   bmse000206   1  
       4   ?   ?   bmse000206   1  
   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   ?   volume   bmse000206   1  
       2   3   ?   volume   bmse000206   1  
       3   3   ?   volume   bmse000206   1  
       4   3   ?   volume   bmse000206   1  
   stop_

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

       1   1   7.875   ?   s   bmse000206   1  
       2   1   3.878   ?   s   bmse000206   1  
       3   1   3.397   ?   s   bmse000206   1  
       4   1   3.229   ?   s   bmse000206   1  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   7.875   ?   ?   ?   1   1   1   H24   ?   bmse000206   1  
       2   1   ?   ?   3.878   ?   ?   ?   1   1   1   H15   ?   bmse000206   1  
       2   1   ?   ?   3.878   ?   ?   ?   1   1   1   H16   ?   bmse000206   1  
       2   1   ?   ?   3.878   ?   ?   ?   1   1   1   H17   ?   bmse000206   1  
       3   1   ?   ?   3.397   ?   ?   ?   1   1   1   H18   ?   bmse000206   1  
       3   1   ?   ?   3.397   ?   ?   ?   1   1   1   H19   ?   bmse000206   1  
       3   1   ?   ?   3.397   ?   ?   ?   1   1   1   H20   ?   bmse000206   1  
       3   1   ?   ?   3.397   ?   ?   ?   1   1   1   H21   ?   bmse000206   1  
       3   1   ?   ?   3.397   ?   ?   ?   1   1   1   H22   ?   bmse000206   1  
       3   1   ?   ?   3.397   ?   ?   ?   1   1   1   H23   ?   bmse000206   1  
       4   1   ?   ?   3.229   ?   ?   ?   1   1   1   H18   ?   bmse000206   1  
       4   1   ?   ?   3.229   ?   ?   ?   1   1   1   H19   ?   bmse000206   1  
       4   1   ?   ?   3.229   ?   ?   ?   1   1   1   H20   ?   bmse000206   1  
       4   1   ?   ?   3.229   ?   ?   ?   1   1   1   H21   ?   bmse000206   1  
       4   1   ?   ?   3.229   ?   ?   ?   1   1   1   H22   ?   bmse000206   1  
       4   1   ?   ?   3.229   ?   ?   ?   1   1   1   H23   ?   bmse000206   1  
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

       1   ?   ?   bmse000206   1  
       2   ?   ?   bmse000206   1  
       3   ?   ?   bmse000206   1  
       4   ?   ?   bmse000206   1  
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

       1   6.368    ?   Height   bmse000206   1  
       2   20.425   ?   Height   bmse000206   1  
       3   21.217   ?   Height   bmse000206   1  
       4   21.245   ?   Height   bmse000206   1  
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

       1   1   7.874   ?   bmse000206   1  
       2   1   3.877   ?   bmse000206   1  
       3   1   3.396   ?   bmse000206   1  
       4   1   3.228   ?   bmse000206   1  
   stop_

save_


save_spectral_peak_13C
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_13C
   _Spectral_peak_list.Entry_ID                        bmse000206
   _Spectral_peak_list.ID                              2
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   25062.656641604   ?   ?   bmse000206   2  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_2    ?   ?   bmse000206   2  
       2  $software_4    ?   ?   bmse000206   2  
   stop_

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

       1   ?   ?   bmse000206   2  
       2   ?   ?   bmse000206   2  
       3   ?   ?   bmse000206   2  
       4   ?   ?   bmse000206   2  
       5   ?   ?   bmse000206   2  
       6   ?   ?   bmse000206   2  
       7   ?   ?   bmse000206   2  
       8   ?   ?   bmse000206   2  
   stop_

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

       1   1   158.368   ?   s   bmse000206   2  
       2   1   154.844   ?   ?   bmse000206   2  
       3   1   130.693   ?   ?   bmse000206   2  
       4   1   146.174   ?   ?   bmse000206   2  
       5   1   109.993   ?   ?   bmse000206   2  
       6   1   36.166    ?   ?   bmse000206   2  
       7   1   32.517    ?   ?   bmse000206   2  
       8   1   30.609    ?   ?   bmse000206   2  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       4   1   ?   ?   146.174   ?   ?   ?   1   1   1   C4   ?   bmse000206   2  
       5   1   ?   ?   109.993   ?   ?   ?   1   1   1   C5   ?   bmse000206   2  
       6   1   ?   ?   36.166    ?   ?   ?   1   1   1   C1   ?   bmse000206   2  
       7   1   ?   ?   32.517    ?   ?   ?   1   1   1   C2   ?   bmse000206   2  
       7   1   ?   ?   32.517    ?   ?   ?   1   1   1   C3   ?   bmse000206   2  
       8   1   ?   ?   30.609    ?   ?   ?   1   1   1   C2   ?   bmse000206   2  
       8   1   ?   ?   30.609    ?   ?   ?   1   1   1   C3   ?   bmse000206   2  
   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Figure_of_merit
      _Spectral_transition.Details
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

       1   ?   ?   bmse000206   2  
       2   ?   ?   bmse000206   2  
       3   ?   ?   bmse000206   2  
       4   ?   ?   bmse000206   2  
       5   ?   ?   bmse000206   2  
       6   ?   ?   bmse000206   2  
       7   ?   ?   bmse000206   2  
       8   ?   ?   bmse000206   2  
   stop_

   loop_
      _Spectral_transition_general_char.Spectral_transition_ID
      _Spectral_transition_general_char.Intensity_val
      _Spectral_transition_general_char.Intensity_val_err
      _Spectral_transition_general_char.Measurement_method
      _Spectral_transition_general_char.Entry_ID
      _Spectral_transition_general_char.Spectral_peak_list_ID

       1   19.152    ?   Height   bmse000206   2  
       2   19.519    ?   Height   bmse000206   2  
       3   23.307    ?   Height   bmse000206   2  
       4   99.299    ?   Height   bmse000206   2  
       5   16.561    ?   Height   bmse000206   2  
       6   100.976   ?   Height   bmse000206   2  
       7   87.818    ?   Height   bmse000206   2  
       8   84.618    ?   Height   bmse000206   2  
   stop_

   loop_
      _Spectral_transition_char.Spectral_transition_ID
      _Spectral_transition_char.Spectral_dim_ID
      _Spectral_transition_char.Chem_shift_val
      _Spectral_transition_char.Chem_shift_val_err
      _Spectral_transition_char.Entry_ID
      _Spectral_transition_char.Spectral_peak_list_ID

       1   1   158.394   ?   bmse000206   2  
       2   1   154.867   ?   bmse000206   2  
       3   1   150.716   ?   bmse000206   2  
       4   1   146.190   ?   bmse000206   2  
       5   1   110.018   ?   bmse000206   2  
       6   1   36.189    ?   bmse000206   2  
       7   1   32.538    ?   bmse000206   2  
       8   1   30.629    ?   bmse000206   2  
   stop_

save_


save_spectral_peak_DEPT_90
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_DEPT_90
   _Spectral_peak_list.Entry_ID                        bmse000206
   _Spectral_peak_list.ID                              3
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   18115.9420289855   ?   ?   bmse000206   3  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       2  $software_2    ?   ?   bmse000206   3  
   stop_

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

       1   ?   ?   bmse000206   3  
   stop_

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

       1   1   146.175   ?   s   bmse000206   3  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   146.175   ?   ?   ?   1   1   1   C4   ?   bmse000206   3  
   stop_

save_


save_spectral_peak_DEPT_135
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_DEPT_135
   _Spectral_peak_list.Entry_ID                        bmse000206
   _Spectral_peak_list.ID                              4
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions   1
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   C   13  "Full C"  ?   18115.9420289855   ?   ?   bmse000206   4  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       2  $software_2    ?   ?   bmse000206   4  
   stop_

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

       1   ?   ?   bmse000206   4  
       2   ?   ?   bmse000206   4  
       3   ?   ?   bmse000206   4  
       4   ?   ?   bmse000206   4  
   stop_

   loop_
      _Peak_char.Peak_ID
      _Peak_char.Spectral_dim_ID
      _Peak_char.Chem_shift_val
      _Peak_char.Chem_shift_val_err
      _Peak_char.Phase_val
      _Peak_char.Phase_val_err
      _Peak_char.Coupling_pattern
      _Peak_char.Entry_ID
      _Peak_char.Spectral_peak_list_ID

       1   1   146.175   ?   positive   ?   s   bmse000206   4  
       2   1   36.167    ?   positive   ?   ?   bmse000206   4  
       3   1   32.516    ?   positive   ?   ?   bmse000206   4  
       4   1   30.612    ?   positive   ?   ?   bmse000206   4  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   146.175   ?   ?   ?   1   1   1   C4   ?   bmse000206   4  
       2   1   ?   ?   36.167    ?   ?   ?   1   1   1   C1   ?   bmse000206   4  
       3   1   ?   ?   32.516    ?   ?   ?   1   1   1   C2   ?   bmse000206   4  
       3   1   ?   ?   32.516    ?   ?   ?   1   1   1   C3   ?   bmse000206   4  
       4   1   ?   ?   30.612    ?   ?   ?   1   1   1   C2   ?   bmse000206   4  
       4   1   ?   ?   30.612    ?   ?   ?   1   1   1   C3   ?   bmse000206   4  
   stop_

save_


save_spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Sf_category                     spectral_peak_list
   _Spectral_peak_list.Sf_framecode                    spectral_peak_1H_13C_HSQC
   _Spectral_peak_list.Entry_ID                        bmse000206
   _Spectral_peak_list.ID                              5
   _Spectral_peak_list.Sample_ID                       1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID        1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                   6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions   2
   _Spectral_peak_list.Details                         ?

   loop_
      _Spectral_dim.ID
      _Spectral_dim.Atom_type
      _Spectral_dim.Atom_isotope_number
      _Spectral_dim.Spectral_region
      _Spectral_dim.Magnetization_linkage_ID
      _Spectral_dim.Sweep_width
      _Spectral_dim.Encoding_code
      _Spectral_dim.Encoded_source_dimension_ID
      _Spectral_dim.Entry_ID
      _Spectral_dim.Spectral_peak_list_ID

       1   H   1   "Full H"  ?   4807.69230769231   ?   ?   bmse000206   5  
       2   C   13  "Full C"  ?   13836.042891733    ?   ?   bmse000206   5  
   stop_

   loop_
      _Spectral_peak_software.Software_ID
      _Spectral_peak_software.Software_label
      _Spectral_peak_software.Method_ID
      _Spectral_peak_software.Method_label
      _Spectral_peak_software.Entry_ID
      _Spectral_peak_software.Spectral_peak_list_ID

       1  $software_1    ?   ?   bmse000206   5  
       3  $software_3    ?   ?   bmse000206   5  
   stop_

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

       1   ?  "1 bond"  bmse000206   5  
       2   ?   ?        bmse000206   5  
       3   ?   ?        bmse000206   5  
       4   ?   ?        bmse000206   5  
   stop_

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

       1   1   7.878     ?   ?   bmse000206   5  
       1   2   146.056   ?   ?   bmse000206   5  
       2   1   3.883     ?   ?   bmse000206   5  
       2   2   36.043    ?   ?   bmse000206   5  
       3   1   3.405     ?   ?   bmse000206   5  
       3   2   32.399    ?   ?   bmse000206   5  
       4   1   3.237     ?   ?   bmse000206   5  
       4   2   30.449    ?   ?   bmse000206   5  
   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Set_ID
      _Assigned_peak_chem_shift.Magnetization_linkage_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Figure_of_merit
      _Assigned_peak_chem_shift.Assigned_chem_shift_list_ID
      _Assigned_peak_chem_shift.Atom_chem_shift_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.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

       1   1   ?   ?   7.878     ?   ?   ?   1   1   1   H24   ?   bmse000206   5  
       1   2   ?   ?   146.056   ?   ?   ?   1   1   1   C4    ?   bmse000206   5  
       2   1   ?   ?   3.883     ?   ?   ?   1   1   1   H15   ?   bmse000206   5  
       2   1   ?   ?   3.883     ?   ?   ?   1   1   1   H16   ?   bmse000206   5  
       2   1   ?   ?   3.883     ?   ?   ?   1   1   1   H17   ?   bmse000206   5  
       2   2   ?   ?   36.043    ?   ?   ?   1   1   1   C1    ?   bmse000206   5  
       3   1   ?   ?   3.405     ?   ?   ?   1   1   1   H18   ?   bmse000206   5  
       3   1   ?   ?   3.405     ?   ?   ?   1   1   1   H19   ?   bmse000206   5  
       3   1   ?   ?   3.405     ?   ?   ?   1   1   1   H20   ?   bmse000206   5  
       3   1   ?   ?   3.405     ?   ?   ?   1   1   1   H21   ?   bmse000206   5  
       3   1   ?   ?   3.405     ?   ?   ?   1   1   1   H22   ?   bmse000206   5  
       3   1   ?   ?   3.405     ?   ?   ?   1   1   1   H23   ?   bmse000206   5  
       3   2   ?   ?   32.399    ?   ?   ?   1   1   1   C2    ?   bmse000206   5  
       3   2   ?   ?   32.399    ?   ?   ?   1   1   1   C3    ?   bmse000206   5  
       4   1   ?   ?   3.237     ?   ?   ?   1   1   1   H18   ?   bmse000206   5  
       4   1   ?   ?   3.237     ?   ?   ?   1   1   1   H19   ?   bmse000206   5  
       4   1   ?   ?   3.237     ?   ?   ?   1   1   1   H20   ?   bmse000206   5  
       4   1   ?   ?   3.237     ?   ?   ?   1   1   1   H21   ?   bmse000206   5  
       4   1   ?   ?   3.237     ?   ?   ?   1   1   1   H22   ?   bmse000206   5  
       4   1   ?   ?   3.237     ?   ?   ?   1   1   1   H23   ?   bmse000206   5  
       4   2   ?   ?   30.449    ?   ?   ?   1   1   1   C2    ?   bmse000206   5  
       4   2   ?   ?   30.449    ?   ?   ?   1   1   1   C3    ?   bmse000206   5  
   stop_

save_


