data_bmse000277

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

save_entry_information
   _Entry.Sf_category                   entry_information
   _Entry.Sf_framecode                  entry_information
   _Entry.ID                            bmse000277
   _Entry.Title                         CTP
   _Entry.Version_type                  update
   _Entry.Submission_date               2006-04-13
   _Entry.Accession_date                2006-04-13
   _Entry.Last_release_date             2012-10-17
   _Entry.Original_release_date         2006-04-13
   _Entry.Origination                   author
   _Entry.NMR_STAR_version              3.1.1.21
   _Entry.Original_NMR_STAR_version     3.1
   _Entry.Experimental_method           NMR
   _Entry.Experimental_method_subtype   solution
   _Entry.DOI                           10.13018/BMSE000277
   _Entry.BMRB_internal_directory_name  CTP

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

     1   Qiu      Cui        ?    bmse000277    
     2   Ian      Lewis      ?    bmse000277    
     3   Gareth   Westler    ?    bmse000277    
     4   Mark     Anderson   E.   bmse000277    
     5   John     Markley    L.   bmse000277    

   stop_

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

     1   metabolomics   'Madison Metabolomics Consortium'   MMC   bmse000277    

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

     assigned_chemical_shifts   1   bmse000277    

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

     '13C chemical shifts'   9   bmse000277    
     '1H chemical shifts'    8   bmse000277    

   stop_

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

     1    2006-04-13   2006-04-13   original   BMRB     'Original spectra from MMC'                                                            bmse000277    
     2    2007-07-13   2006-04-13   update     BMRB     '_Chem_comp_atom loop added to chem_comp saveframe'                                    bmse000277    
     3    2007-09-11   2006-04-13   update     BMRB     'STAR format corrections'                                                              bmse000277    
     4    2007-10-03   2006-04-13   update     Author   'Transitions and assignments provided by Gareth Westler'                               bmse000277    
     5    2008-03-17   2006-04-13   update     BMRB     'Added, optionally populated, loop value _Peak_char.Coupling_pattern'                  bmse000277    
     6    2008-04-24   2006-04-13   update     BMRB     'set _Peak_char.Type values to enumerated values'                                      bmse000277    
     7    2008-10-21   2006-04-13   update     BMRB     'Added assembly and entity information'                                                bmse000277    
     8    2008-11-03   2006-04-13   update     BMRB     'Altered tag names due to dictionary update'                                           bmse000277    
     9    2009-07-20   2006-04-13   update     BMRB     'Updated the InChI string to match PubChem'                                            bmse000277    
     10   2010-11-09   2006-04-13   update     BMRB     'Reset sweep widths to those found in parameter files'                                 bmse000277    
     11   2010-11-30   2006-04-13   update     BMRB     'Added 1 PDB ID to Chem_comp_db_link'                                                  bmse000277    
     12   2011-01-31   2006-04-13   update     BMRB     'Reset Formula_mono_iso_wt_13C_15N'                                                    bmse000277    
     13   2011-04-04   2006-04-13   update     BMRB     'Added Provenance tag to chem_comp'                                                    bmse000277    
     14   2011-04-11   2006-04-13   update     BMRB     'Moved Dept 135 phase val info from _Peak_general_char to _Peak_char'                  bmse000277    
     15   2011-09-09   2006-04-13   update     BMRB     'Brought up to date with latest Dictionary'                                            bmse000277    
     16   2011-09-21   2006-04-13   update     BMRB     'Added base dir to data file path'                                                     bmse000277    
     17   2011-12-14   2006-04-13   update     BMRB     'Set Assembly.Name to match Chem_comp.name'                                            bmse000277    
     18   2012-09-13   2006-04-13   update     BMRB     'Added PubChem SID 85165082 to database loop'                                          bmse000277    
     19   2012-10-17   2006-04-13   update     BMRB     'Set all _Chem_comp_SMILES Types to lower case'                                        bmse000277    
     20   2017-10-12   2017-10-12   update     BMRB     'Remediated Experiment_file loop if present and standardized mol and png file tags.'   bmse000277    
     21   2017-12-19   2017-10-12   update     BMRB     'InChI numbering updated according to ALATIS'                                          bmse000277    

   stop_

save_

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

save_citation_1
   _Citation.Sf_category   citations
   _Citation.Sf_framecode  citation_1
   _Citation.Entry_ID      bmse000277
   _Citation.ID            1
   _Citation.Class         'reference citation'
   _Citation.PubMed_ID     17170002
   _Citation.Title         'Database resources of the National Center for Biotechnology Information.'
   _Citation.Status        published
   _Citation.Type          internet
   _Citation.WWW_URL       http://pubchem.ncbi.nlm.nih.gov/
   _Citation.Year          2006

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

     1    D.   Wheeler      D.   L.   bmse000277   1    
     2    T.   Barrett      T.   ?    bmse000277   1    
     3    D.   Benson       D.   A.   bmse000277   1    
     4    S.   Bryant       S.   H.   bmse000277   1    
     5    K.   Canese       K.   ?    bmse000277   1    
     6    V.   Chetvenin    V.   ?    bmse000277   1    
     7    D.   Church       D.   M.   bmse000277   1    
     8    M.   DiCuccio     M.   ?    bmse000277   1    
     9    R.   Edgar        R.   ?    bmse000277   1    
     10   S.   Federhen     S.   ?    bmse000277   1    
     11   L.   Geer         L.   Y.   bmse000277   1    
     12   W.   Helmberg     W.   ?    bmse000277   1    
     13   Y.   Kapustin     Y.   ?    bmse000277   1    
     14   D.   Kenton       D.   L.   bmse000277   1    
     15   O.   Khovayko     O.   ?    bmse000277   1    
     16   D.   Lipman       D.   J.   bmse000277   1    
     17   T.   Madden       T.   L.   bmse000277   1    
     18   D.   Maglott      D.   R.   bmse000277   1    
     19   J.   Ostell       J.   ?    bmse000277   1    
     20   K.   Pruitt       K.   D.   bmse000277   1    
     21   G.   Schuler      G.   D.   bmse000277   1    
     22   L.   Schriml      L.   M.   bmse000277   1    
     23   E.   Sequeira     E.   ?    bmse000277   1    
     24   S.   Sherry       S.   T.   bmse000277   1    
     25   K.   Sirotkin     K.   ?    bmse000277   1    
     26   A.   Souvorov     A.   ?    bmse000277   1    
     27   G.   Starchenko   G.   ?    bmse000277   1    
     28   T.   Suzek        T.   O.   bmse000277   1    
     29   R.   Tatusov      R.   ?    bmse000277   1    
     30   T.   Tatusova     T.   A.   bmse000277   1    
     31   L.   Bagner       L.   ?    bmse000277   1    
     32   E.   Yaschenko    E.   ?    bmse000277   1    

   stop_

save_

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

save_assembly
   _Assembly.Sf_category           assembly
   _Assembly.Sf_framecode          assembly
   _Assembly.Entry_ID              bmse000277
   _Assembly.ID                    1
   _Assembly.Name                  CTP
   _Assembly.Number_of_components  1
   _Assembly.Organic_ligands       0
   _Assembly.Non_standard_bonds    no
   _Assembly.Paramagnetic          no
   _Assembly.Thiol_state           'not reported'

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

     1   CTP   1   $CTP   yes   native   no   no   bmse000277   1    

   stop_

save_

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

save_CTP
   _Entity.Sf_category                      entity
   _Entity.Sf_framecode                     CTP
   _Entity.Entry_ID                         bmse000277
   _Entity.ID                               1
   _Entity.Name                             CTP
   _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   bmse000277   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      bmse000277
   _Entity_natural_src_list.ID            1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.NCBI_taxonomy_ID
      _Entity_natural_src.Type
      _Entity_natural_src.Common
      _Entity_natural_src.Organism_name_scientific
      _Entity_natural_src.Organism_name_common
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

     1   1   $CTP   n/a   'multiple natural sources'   yes   'not applicable'   n/a   n/a   n/a   n/a   n/a   bmse000277   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      bmse000277
   _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   $CTP   'chemical synthesis'   bmse000277   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                         bmse000277
   _Chem_comp.ID                               1
   _Chem_comp.Provenance                       PubChem
   _Chem_comp.Name                             CTP
   _Chem_comp.Type                             non-polymer
   _Chem_comp.InChI_code                       InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
   _Chem_comp.Paramagnetic                     no
   _Chem_comp.Aromatic                         yes
   _Chem_comp.Formula                          'C9 H16 N3 O14 P3'
   _Chem_comp.Formula_weight                   483.1563230000
   _Chem_comp.Formula_mono_iso_wt_nat          482.984511769
   _Chem_comp.Formula_mono_iso_wt_13C          492.014705309
   _Chem_comp.Formula_mono_iso_wt_15N          485.975616448
   _Chem_comp.Formula_mono_iso_wt_13C_15N      495.0058099884
   _Chem_comp.Image_file_name                  bmse000277.png
   _Chem_comp.Image_file_format                png
   _Chem_comp.Struct_file_name                 bmse000277.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

     Cytidine-5'-triphosphate                      synonym   bmse000277   1    
     5'-CTP                                        synonym   bmse000277   1    
     "Cytidine 5'-triphosphoric acid"              synonym   bmse000277   1    
     "Cytidine 3'-triphosphate"                    synonym   bmse000277   1    
     'Cytidine triphosphate'                       synonym   bmse000277   1    
     "Cytidine 5'-(tetrahydrogen triphosphate)"    synonym   bmse000277   1    
     CTP                                           synonym   bmse000277   1    
     "CYTIDINE, 5'-(TETRAHYDROGEN TRIPHOSPHATE)"   synonym   bmse000277   1    
     "Cytidine 5'-triphosphate"                    synonym   bmse000277   1    
     'Deoxycytosine triphosphate'                  synonym   bmse000277   1    

   stop_

   loop_
      _Chem_comp_descriptor.Descriptor
      _Chem_comp_descriptor.Type
      _Chem_comp_descriptor.Program
      _Chem_comp_descriptor.Program_version
      _Chem_comp_descriptor.Entry_ID
      _Chem_comp_descriptor.Comp_ID

     
;
InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1
;
INCHI   na       na      bmse000277   1    
     InChI=1S/C9H16N3O14P3/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1    INCHI   ALATIS   3.003   bmse000277   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

     
;
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
;
       IUPAC               bmse000277   1    
     
;
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
;
IUPAC_TRADITIONAL   bmse000277   1    
     
;
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
;
IUPAC_OPENEYE       bmse000277   1    
     
;
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
;
IUPAC_CAS           bmse000277   1    
     
;
[[[(2S,3S,4R,5R)-5-(4-amino-2-oxo-pyrimidin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl]oxyphosphonic acid
;
       IUPAC_SYSTEMATIC    bmse000277   1    

   stop_

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

     canonical   C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O   bmse000277   1    

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

     P29   P   8.4732    -3.2767   1    bmse000277   1    
     P28   P   6.8909    -2.5722   2    bmse000277   1    
     P27   P   10.0555   -3.9812   3    bmse000277   1    
     O26   O   7.4787    -3.3812   4    bmse000277   1    
     O25   O   9.4677    -3.1721   5    bmse000277   1    
     O23   O   6.3031    -1.7632   6    bmse000277   1    
     O21   O   8.5778    -4.2712   7    bmse000277   1    
     O19   O   7.6999    -1.9844   8    bmse000277   1    
     O16   O   10.6433   -4.7902   9    bmse000277   1    
     O17   O   10.8645   -3.3934   10   bmse000277   1    
     O14   O   2.4607    0.2014    11   bmse000277   1    
     O13   O   3.1330    -1.8677   12   bmse000277   1    
     O24   O   5.0298    -0.1076   13   bmse000277   1    
     O22   O   8.3687    -2.2821   14   bmse000277   1    
     O20   O   6.0819    -3.1600   15   bmse000277   1    
     O18   O   9.2465    -4.5689   16   bmse000277   1    
     O15   O   2.4888    1.4802    17   bmse000277   1    
     N10   N   4.2208    4.4802    18   bmse000277   1    
     N12   N   4.2208    1.4802    19   bmse000277   1    
     N11   N   3.3548    2.9802    20   bmse000277   1    
     C3    C   5.3086    -1.8677   21   bmse000277   1    
     C8    C   4.2208    0.4802    22   bmse000277   1    
     C4    C   4.7208    -1.0587   23   bmse000277   1    
     C7    C   3.4118    -0.1076   24   bmse000277   1    
     C6    C   3.7208    -1.0587   25   bmse000277   1    
     C9    C   3.3548    1.9802    26   bmse000277   1    
     C5    C   4.2208    3.4802    27   bmse000277   1    
     C2    C   5.0868    1.9802    28   bmse000277   1    
     C1    C   5.0868    2.9802    29   bmse000277   1    
     H45   H   8.0762    -4.6356   30   bmse000277   1    
     H44   H   7.6351    -1.3678   31   bmse000277   1    
     H42   H   11.2599   -4.7254   32   bmse000277   1    
     H43   H   10.7997   -2.7768   33   bmse000277   1    
     H41   H   2.0000    -0.2135   34   bmse000277   1    
     H40   H   3.3852    -2.4341   35   bmse000277   1    
     H38   H   4.7578    4.7902    36   bmse000277   1    
     H39   H   3.6839    4.7902    37   bmse000277   1    
     H32   H   4.7514    -2.1395   38   bmse000277   1    
     H33   H   5.4795    -2.4637   39   bmse000277   1    
     H37   H   3.6684    0.7616    40   bmse000277   1    
     H34   H   5.3332    -0.9617   41   bmse000277   1    
     H36   H   3.3148    0.5048    42   bmse000277   1    
     H35   H   3.1085    -0.9617   43   bmse000277   1    
     H31   H   5.6238    1.6702    44   bmse000277   1    
     H30   H   5.6238    3.2902    45   bmse000277   1    

   stop_

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

     P29   P1    BMRB     bmse000277   1    
     P28   P2    BMRB     bmse000277   1    
     P27   P3    BMRB     bmse000277   1    
     O26   O4    BMRB     bmse000277   1    
     O25   O5    BMRB     bmse000277   1    
     O23   O6    BMRB     bmse000277   1    
     O21   O7    BMRB     bmse000277   1    
     O19   O8    BMRB     bmse000277   1    
     O16   O9    BMRB     bmse000277   1    
     O17   O10   BMRB     bmse000277   1    
     O14   O11   BMRB     bmse000277   1    
     O13   O12   BMRB     bmse000277   1    
     O24   O13   BMRB     bmse000277   1    
     O22   O14   BMRB     bmse000277   1    
     O20   O15   BMRB     bmse000277   1    
     O18   O16   BMRB     bmse000277   1    
     O15   O17   BMRB     bmse000277   1    
     N10   N18   BMRB     bmse000277   1    
     N12   N19   BMRB     bmse000277   1    
     N11   N20   BMRB     bmse000277   1    
     C3    C21   BMRB     bmse000277   1    
     C8    C22   BMRB     bmse000277   1    
     C4    C23   BMRB     bmse000277   1    
     C7    C24   BMRB     bmse000277   1    
     C6    C25   BMRB     bmse000277   1    
     C9    C26   BMRB     bmse000277   1    
     C5    C27   BMRB     bmse000277   1    
     C2    C28   BMRB     bmse000277   1    
     C1    C29   BMRB     bmse000277   1    
     H45   H30   BMRB     bmse000277   1    
     H44   H31   BMRB     bmse000277   1    
     H42   H32   BMRB     bmse000277   1    
     H43   H33   BMRB     bmse000277   1    
     H41   H34   BMRB     bmse000277   1    
     H40   H35   BMRB     bmse000277   1    
     H38   H36   BMRB     bmse000277   1    
     H39   H37   BMRB     bmse000277   1    
     H32   H38   BMRB     bmse000277   1    
     H33   H39   BMRB     bmse000277   1    
     H37   H40   BMRB     bmse000277   1    
     H34   H41   BMRB     bmse000277   1    
     H36   H42   BMRB     bmse000277   1    
     H35   H43   BMRB     bmse000277   1    
     H31   H44   BMRB     bmse000277   1    
     H30   H45   BMRB     bmse000277   1    
     P29   P29   ALATIS   bmse000277   1    
     P28   P28   ALATIS   bmse000277   1    
     P27   P27   ALATIS   bmse000277   1    
     O26   O26   ALATIS   bmse000277   1    
     O25   O25   ALATIS   bmse000277   1    
     O23   O23   ALATIS   bmse000277   1    
     O21   O21   ALATIS   bmse000277   1    
     O19   O19   ALATIS   bmse000277   1    
     O16   O16   ALATIS   bmse000277   1    
     O17   O17   ALATIS   bmse000277   1    
     O14   O14   ALATIS   bmse000277   1    
     O13   O13   ALATIS   bmse000277   1    
     O24   O24   ALATIS   bmse000277   1    
     O22   O22   ALATIS   bmse000277   1    
     O20   O20   ALATIS   bmse000277   1    
     O18   O18   ALATIS   bmse000277   1    
     O15   O15   ALATIS   bmse000277   1    
     N10   N10   ALATIS   bmse000277   1    
     N12   N12   ALATIS   bmse000277   1    
     N11   N11   ALATIS   bmse000277   1    
     C3    C3    ALATIS   bmse000277   1    
     C8    C8    ALATIS   bmse000277   1    
     C4    C4    ALATIS   bmse000277   1    
     C7    C7    ALATIS   bmse000277   1    
     C6    C6    ALATIS   bmse000277   1    
     C9    C9    ALATIS   bmse000277   1    
     C5    C5    ALATIS   bmse000277   1    
     C2    C2    ALATIS   bmse000277   1    
     C1    C1    ALATIS   bmse000277   1    
     H45   H45   ALATIS   bmse000277   1    
     H44   H44   ALATIS   bmse000277   1    
     H42   H42   ALATIS   bmse000277   1    
     H43   H43   ALATIS   bmse000277   1    
     H41   H41   ALATIS   bmse000277   1    
     H40   H40   ALATIS   bmse000277   1    
     H38   H38   ALATIS   bmse000277   1    
     H39   H39   ALATIS   bmse000277   1    
     H32   H32   ALATIS   bmse000277   1    
     H33   H33   ALATIS   bmse000277   1    
     H37   H37   ALATIS   bmse000277   1    
     H34   H34   ALATIS   bmse000277   1    
     H36   H36   ALATIS   bmse000277   1    
     H35   H35   ALATIS   bmse000277   1    
     H31   H31   ALATIS   bmse000277   1    
     H30   H30   ALATIS   bmse000277   1    

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

     1    covalent   SING   P29   O26   bmse000277   1    
     2    covalent   SING   P29   O25   bmse000277   1    
     3    covalent   SING   P29   O21   bmse000277   1    
     4    covalent   DOUB   P29   O22   bmse000277   1    
     5    covalent   SING   P28   O26   bmse000277   1    
     6    covalent   SING   P28   O23   bmse000277   1    
     7    covalent   SING   P28   O19   bmse000277   1    
     8    covalent   DOUB   P28   O20   bmse000277   1    
     9    covalent   SING   P27   O25   bmse000277   1    
     10   covalent   SING   P27   O16   bmse000277   1    
     11   covalent   SING   P27   O17   bmse000277   1    
     12   covalent   DOUB   P27   O18   bmse000277   1    
     13   covalent   SING   O23   C3    bmse000277   1    
     14   covalent   SING   O21   H45   bmse000277   1    
     15   covalent   SING   O19   H44   bmse000277   1    
     16   covalent   SING   O16   H42   bmse000277   1    
     17   covalent   SING   O17   H43   bmse000277   1    
     18   covalent   SING   C7    O14   bmse000277   1    
     19   covalent   SING   O14   H41   bmse000277   1    
     20   covalent   SING   C6    O13   bmse000277   1    
     21   covalent   SING   O13   H40   bmse000277   1    
     22   covalent   SING   O24   C8    bmse000277   1    
     23   covalent   SING   O24   C4    bmse000277   1    
     24   covalent   DOUB   O15   C9    bmse000277   1    
     25   covalent   SING   N10   C5    bmse000277   1    
     26   covalent   SING   N10   H38   bmse000277   1    
     27   covalent   SING   N10   H39   bmse000277   1    
     28   covalent   SING   C8    N12   bmse000277   1    
     29   covalent   SING   N12   C9    bmse000277   1    
     30   covalent   SING   N12   C2    bmse000277   1    
     31   covalent   SING   N11   C9    bmse000277   1    
     32   covalent   DOUB   N11   C5    bmse000277   1    
     33   covalent   SING   C4    C3    bmse000277   1    
     34   covalent   SING   C3    H32   bmse000277   1    
     35   covalent   SING   C3    H33   bmse000277   1    
     36   covalent   SING   C8    C7    bmse000277   1    
     37   covalent   SING   C8    H37   bmse000277   1    
     38   covalent   SING   C4    C6    bmse000277   1    
     39   covalent   SING   C4    H34   bmse000277   1    
     40   covalent   SING   C7    C6    bmse000277   1    
     41   covalent   SING   C7    H36   bmse000277   1    
     42   covalent   SING   C6    H35   bmse000277   1    
     43   covalent   SING   C5    C1    bmse000277   1    
     44   covalent   DOUB   C2    C1    bmse000277   1    
     45   covalent   SING   C2    H31   bmse000277   1    
     46   covalent   SING   C1    H30   bmse000277   1    

   stop_

   loop_
      _Chem_comp_db_link.Author_supplied
      _Chem_comp_db_link.Database_code
      _Chem_comp_db_link.Accession_code
      _Chem_comp_db_link.Accession_code_type
      _Chem_comp_db_link.Entry_mol_name
      _Chem_comp_db_link.Entry_relation_type
      _Chem_comp_db_link.Entry_ID
      _Chem_comp_db_link.Comp_ID

     no   PubChem                          85165082        sid                    CTP   'matching entry'   bmse000277   1    
     no   PubChem                          149079          sid                    CTP   'matching entry'   bmse000277   1    
     no   PubChem                          3363            sid                    CTP   'matching entry'   bmse000277   1    
     no   PubChem                          6176            cid                    CTP   'matching entry'   bmse000277   1    
     no   KEGG                             C00063          'compound ID'          CTP   'matching entry'   bmse000277   1    
     no   ChemIDplus                       000065474       ?                      CTP   'matching entry'   bmse000277   1    
     no   'CAS Registry'                   65-47-4         'registry number'      CTP   'matching entry'   bmse000277   1    
     no   EINECS                           200-611-4       ?                      CTP   'matching entry'   bmse000277   1    
     no   'Beilstein Handbook Reference'   4-25-00-03676   ?                      CTP   'matching entry'   bmse000277   1    
     no   PDB                              CTP             'Chemical Component'   CTP   'matching entry'   bmse000277   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   bmse000277   1    

   stop_

save_

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

save_sample_1
   _Sample.Sf_category   sample
   _Sample.Sf_framecode  sample_1
   _Sample.Entry_ID      bmse000277
   _Sample.ID            1
   _Sample.Type          solution

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

     1   CTP                  'natural abundance'   1   $CTP   Solute      saturation   mM   Sigma   CTP   C1546   bmse000277   1    
     2   D2O                  ?                     1   ?      Solvent     100          %    ?       ?     ?       bmse000277   1    
     3   'sodium phosphate'   ?                     1   ?      Buffer      50           mM   ?       ?     ?       bmse000277   1    
     4   'sodium azide'       ?                     1   ?      Cytocide    500          uM   ?       ?     ?       bmse000277   1    
     5   DSS                  ?                     1   ?      Reference   500          uM   ?       ?     ?       bmse000277   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      bmse000277
   _Sample_condition_list.ID            1

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

     pH            7.4   pH   bmse000277   1    
     temperature   298   K    bmse000277   1    

   stop_

save_

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

save_software_1
   _Software.Sf_category   software
   _Software.Sf_framecode  software_1
   _Software.Entry_ID      bmse000277
   _Software.ID            1
   _Software.Name          NMRPipe

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000277   1    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Processing   bmse000277   1    

   stop_

save_

save_software_2
   _Software.Sf_category   software
   _Software.Sf_framecode  software_2
   _Software.Entry_ID      bmse000277
   _Software.ID            2
   _Software.Name          XWIN-NMR
   _Software.Version       3.5

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Bruker Biospin'   bmse000277   2    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     Collection        bmse000277   2    
     Processing        bmse000277   2    
     'Data analysis'   bmse000277   2    
     'Peak picking'    bmse000277   2    

   stop_

save_

save_software_3
   _Software.Sf_category   software
   _Software.Sf_framecode  software_3
   _Software.Entry_ID      bmse000277
   _Software.ID            3
   _Software.Name          NMRDraw
   _Software.Version       2.3

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax'   bmse000277   3    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000277   3    
     'Peak picking'    bmse000277   3    

   stop_

save_

save_software_4
   _Software.Sf_category   software
   _Software.Sf_framecode  software_4
   _Software.Entry_ID      bmse000277
   _Software.ID            4
   _Software.Name          NUTS
   _Software.Version       '1D Version - 20060331'

   loop_
      _Vendor.Name
      _Vendor.Entry_ID
      _Vendor.Software_ID

     'Acorn NMR Inc.'   bmse000277   4    

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

     'Data analysis'   bmse000277   4    
     'Peak picking'    bmse000277   4    

   stop_

save_

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

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

save_Bruker_DMX_400
   _NMR_spectrometer.Sf_category     NMR_spectrometer
   _NMR_spectrometer.Sf_framecode    Bruker_DMX_400
   _NMR_spectrometer.Entry_ID        bmse000277
   _NMR_spectrometer.ID              1
   _NMR_spectrometer.Manufacturer    Bruker
   _NMR_spectrometer.Model           DMX
   _NMR_spectrometer.Field_strength  400

save_

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

save_experiment_list
   _Experiment_list.Sf_category   experiment_list
   _Experiment_list.Sf_framecode  experiment_list
   _Experiment_list.Entry_ID      bmse000277
   _Experiment_list.ID            1

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

     1   '1D 1H'              yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000277   1    
     2   '2D [1H,1H]-TOCSY'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000277   1    
     3   '1D 13C'             yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000277   1    
     4   '1D DEPT90'          yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000277   1    
     5   '1D DEPT135'         yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000277   1    
     6   '2D [1H,13C]-HSQC'   yes   1   $sample_1   isotropic   1   $sample_conditions_1   1   $Bruker_DMX_400   bmse000277   1    

   stop_

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

     1   1                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000277   1    
     1   1H.list            text/plain       nmr/set01/transitions   'Peak list'                  bmse000277   1    
     1   1H.png             image/png        nmr/set01/spectra       'Spectral image'             bmse000277   1    
     2   2                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000277   1    
     2   HH_TOCSY.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000277   1    
     2   HH_TOCSY.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000277   1    
     3   3                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000277   1    
     3   13C.list           text/plain       nmr/set01/transitions   'Peak list'                  bmse000277   1    
     3   13C.png            image/png        nmr/set01/spectra       'Spectral image'             bmse000277   1    
     4   4                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000277   1    
     4   DEPT_90.list       text/plain       nmr/set01/transitions   'Peak list'                  bmse000277   1    
     4   DEPT_90.png        image/png        nmr/set01/spectra       'Spectral image'             bmse000277   1    
     5   5                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000277   1    
     5   DEPT_135.list      text/plain       nmr/set01/transitions   'Peak list'                  bmse000277   1    
     5   DEPT_135.png       image/png        nmr/set01/spectra       'Spectral image'             bmse000277   1    
     6   6                  text/directory   nmr/set01/              'NMR experiment directory'   bmse000277   1    
     6   1H_13C_HSQC.list   text/plain       nmr/set01/transitions   'Peak list'                  bmse000277   1    
     6   1H_13C_HSQC.png    image/png        nmr/set01/spectra       'Spectral image'             bmse000277   1    

   stop_

save_

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

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

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

save_chem_shift_reference
   _Chem_shift_reference.Sf_category   chem_shift_reference
   _Chem_shift_reference.Sf_framecode  chem_shift_reference
   _Chem_shift_reference.Entry_ID      bmse000277
   _Chem_shift_reference.ID            1

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

     H   1    DSS   'methyl protons'   ppm   0.00   internal   direct     1.000000000   bmse000277   1    
     C   13   DSS   'methyl protons'   ppm   0.00   ?          indirect   0.251449530   bmse000277   1    

   stop_

save_

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

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################

save_assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                 assigned_chemical_shifts
   _Assigned_chem_shift_list.Entry_ID                     bmse000277
   _Assigned_chem_shift_list.ID                           1
   _Assigned_chem_shift_list.Sample_condition_list_ID     1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID      1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chem_shift_reference

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

     1   '1D 1H'              1   $sample_1   bmse000277   1    
     2   '2D [1H,1H]-TOCSY'   1   $sample_1   bmse000277   1    
     3   '1D 13C'             1   $sample_1   bmse000277   1    
     4   '1D DEPT90'          1   $sample_1   bmse000277   1    
     5   '1D DEPT135'         1   $sample_1   bmse000277   1    
     6   '2D [1H,13C]-HSQC'   1   $sample_1   bmse000277   1    

   stop_

   loop_
      _Chem_shift_software.Software_ID
      _Chem_shift_software.Software_label
      _Chem_shift_software.Entry_ID
      _Chem_shift_software.Assigned_chem_shift_list_ID

     1   $software_2   bmse000277   1    

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

     1    1   1   1   C3    C   13   67.241    1   C21   ?                                                bmse000277   1    
     2    1   1   1   C8    C   13   85.452    1   C22   ?                                                bmse000277   1    
     3    1   1   1   C4    C   13   91.807    1   C23   ?                                                bmse000277   1    
     4    1   1   1   C7    C   13   71.791    1   C24   ?                                                bmse000277   1    
     5    1   1   1   C6    C   13   76.9      1   C25   ?                                                bmse000277   1    
     6    1   1   1   C9    C   13   160.521   1   C26   'Theoretical calculations used for assignment'   bmse000277   1    
     7    1   1   1   C5    C   13   168.899   1   C27   'Theoretical calculations used for assignment'   bmse000277   1    
     8    1   1   1   C2    C   13   144.23    1   C28   'Theoretical calculations used for assignment'   bmse000277   1    
     9    1   1   1   C1    C   13   99.352    1   C29   'Theoretical calculations used for assignment'   bmse000277   1    
     10   1   1   1   H32   H   1    4.262     1   H38   ?                                                bmse000277   1    
     11   1   1   1   H33   H   1    4.262     1   H39   ?                                                bmse000277   1    
     12   1   1   1   H37   H   1    4.262     1   H40   ?                                                bmse000277   1    
     13   1   1   1   H34   H   1    5.994     1   H41   ?                                                bmse000277   1    
     14   1   1   1   H36   H   1    4.42      1   H42   ?                                                bmse000277   1    
     15   1   1   1   H35   H   1    4.334     1   H43   ?                                                bmse000277   1    
     16   1   1   1   H31   H   1    7.973     1   H44   ?                                                bmse000277   1    
     17   1   1   1   H30   H   1    6.128     1   H45   ?                                                bmse000277   1    

   stop_

save_

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

save_spectral_peak_1H
   _Spectral_peak_list.Sf_category                    spectral_peak_list
   _Spectral_peak_list.Sf_framecode                   spectral_peak_1H
   _Spectral_peak_list.Entry_ID                       bmse000277
   _Spectral_peak_list.ID                             1
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  1
   _Spectral_peak_list.Experiment_name                '1D 1H'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   H   1   'Full H'   4807.69230769231   bmse000277   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_2   bmse000277   1    
     2   $software_4   bmse000277   1    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000277   1    
     2   bmse000277   1    
     3   bmse000277   1    
     4   bmse000277   1    
     5   bmse000277   1    
     6   bmse000277   1    

   stop_

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

     1   1   volume   bmse000277   1    
     2   1   volume   bmse000277   1    
     3   1   volume   bmse000277   1    
     4   1   volume   bmse000277   1    
     5   1   volume   bmse000277   1    
     6   3   volume   bmse000277   1    

   stop_

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

     1   1   7.973   d   bmse000277   1    
     2   1   6.128   d   bmse000277   1    
     3   1   5.994   d   bmse000277   1    
     4   1   4.42    t   bmse000277   1    
     5   1   4.334   t   bmse000277   1    
     6   1   4.262   d   bmse000277   1    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   7.973   1   1   1   H31   bmse000277   1    
     2   1   6.128   1   1   1   H30   bmse000277   1    
     3   1   5.994   1   1   1   H34   bmse000277   1    
     4   1   4.42    1   1   1   H36   bmse000277   1    
     5   1   4.334   1   1   1   H35   bmse000277   1    
     6   1   4.262   1   1   1   H32   bmse000277   1    
     6   1   4.262   1   1   1   H33   bmse000277   1    
     6   1   4.262   1   1   1   H37   bmse000277   1    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000277   1    
     2    bmse000277   1    
     3    bmse000277   1    
     4    bmse000277   1    
     5    bmse000277   1    
     6    bmse000277   1    
     7    bmse000277   1    
     8    bmse000277   1    
     9    bmse000277   1    
     10   bmse000277   1    
     11   bmse000277   1    
     12   bmse000277   1    
     13   bmse000277   1    
     14   bmse000277   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    0.765   Height   bmse000277   1    
     2    0.836   Height   bmse000277   1    
     3    0.826   Height   bmse000277   1    
     4    0.815   Height   bmse000277   1    
     5    0.788   Height   bmse000277   1    
     6    0.811   Height   bmse000277   1    
     7    0.266   Height   bmse000277   1    
     8    0.568   Height   bmse000277   1    
     9    0.424   Height   bmse000277   1    
     10   0.520   Height   bmse000277   1    
     11   0.739   Height   bmse000277   1    
     12   0.417   Height   bmse000277   1    
     13   1.466   Height   bmse000277   1    
     14   1.509   Height   bmse000277   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   7.982   bmse000277   1    
     2    1   7.962   bmse000277   1    
     3    1   6.137   bmse000277   1    
     4    1   6.118   bmse000277   1    
     5    1   5.999   bmse000277   1    
     6    1   5.988   bmse000277   1    
     7    1   4.431   bmse000277   1    
     8    1   4.419   bmse000277   1    
     9    1   4.406   bmse000277   1    
     10   1   4.345   bmse000277   1    
     11   1   4.333   bmse000277   1    
     12   1   4.322   bmse000277   1    
     13   1   4.268   bmse000277   1    
     14   1   4.256   bmse000277   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                       bmse000277
   _Spectral_peak_list.ID                             2
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  3
   _Spectral_peak_list.Experiment_name                '1D 13C'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   25062.656641604   bmse000277   2    

   stop_

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

     1   $software_2   bmse000277   2    
     2   $software_4   bmse000277   2    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000277   2    
     2   bmse000277   2    
     3   bmse000277   2    
     4   bmse000277   2    
     5   bmse000277   2    
     6   bmse000277   2    
     7   bmse000277   2    
     8   bmse000277   2    
     9   bmse000277   2    

   stop_

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

     1   1   168.899   s   bmse000277   2    
     2   1   160.521   s   bmse000277   2    
     3   1   144.23    s   bmse000277   2    
     4   1   99.352    s   bmse000277   2    
     5   1   91.807    s   bmse000277   2    
     6   1   85.452    d   bmse000277   2    
     7   1   76.9      s   bmse000277   2    
     8   1   71.791    s   bmse000277   2    
     9   1   67.241    d   bmse000277   2    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   168.899   1   1   1   C5   bmse000277   2    
     2   1   160.521   1   1   1   C9   bmse000277   2    
     3   1   144.23    1   1   1   C2   bmse000277   2    
     4   1   99.352    1   1   1   C1   bmse000277   2    
     5   1   91.807    1   1   1   C4   bmse000277   2    
     6   1   85.452    1   1   1   C8   bmse000277   2    
     7   1   76.9      1   1   1   C6   bmse000277   2    
     8   1   71.791    1   1   1   C7   bmse000277   2    
     9   1   67.241    1   1   1   C3   bmse000277   2    

   stop_

   loop_
      _Spectral_transition.ID
      _Spectral_transition.Entry_ID
      _Spectral_transition.Spectral_peak_list_ID

     1    bmse000277   2    
     2    bmse000277   2    
     3    bmse000277   2    
     4    bmse000277   2    
     5    bmse000277   2    
     6    bmse000277   2    
     7    bmse000277   2    
     8    bmse000277   2    
     9    bmse000277   2    
     10   bmse000277   2    
     11   bmse000277   2    

   stop_

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

     1    44.065    Height   bmse000277   2    
     2    38.349    Height   bmse000277   2    
     3    68.569    Height   bmse000277   2    
     4    70.503    Height   bmse000277   2    
     5    92.619    Height   bmse000277   2    
     6    44.638    Height   bmse000277   2    
     7    39.884    Height   bmse000277   2    
     8    107.324   Height   bmse000277   2    
     9    101.105   Height   bmse000277   2    
     10   31.447    Height   bmse000277   2    
     11   35.179    Height   bmse000277   2    

   stop_

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

     1    1   168.924   bmse000277   2    
     2    1   160.547   bmse000277   2    
     3    1   144.257   bmse000277   2    
     4    1   99.367    bmse000277   2    
     5    1   91.831    bmse000277   2    
     6    1   85.517    bmse000277   2    
     7    1   85.432    bmse000277   2    
     8    1   76.922    bmse000277   2    
     9    1   71.813    bmse000277   2    
     10   1   67.286    bmse000277   2    
     11   1   67.234    bmse000277   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                       bmse000277
   _Spectral_peak_list.ID                             3
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  4
   _Spectral_peak_list.Experiment_name                '1D DEPT90'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   18115.9420289855   bmse000277   3    

   stop_

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

     2   $software_2   bmse000277   3    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000277   3    
     2   bmse000277   3    
     3   bmse000277   3    
     4   bmse000277   3    
     5   bmse000277   3    
     6   bmse000277   3    

   stop_

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

     1   1   144.235   s   bmse000277   3    
     2   1   99256     s   bmse000277   3    
     3   1   91.811    s   bmse000277   3    
     4   1   85.459    d   bmse000277   3    
     5   1   76.901    s   bmse000277   3    
     6   1   71.796    s   bmse000277   3    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   144.235   1   1   1   C2   bmse000277   3    
     2   1   99.256    1   1   1   C1   bmse000277   3    
     3   1   91.811    1   1   1   C4   bmse000277   3    
     4   1   85.459    1   1   1   C8   bmse000277   3    
     5   1   76.901    1   1   1   C6   bmse000277   3    
     6   1   71.796    1   1   1   C7   bmse000277   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                       bmse000277
   _Spectral_peak_list.ID                             4
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  5
   _Spectral_peak_list.Experiment_name                '1D DEPT135'
   _Spectral_peak_list.Number_of_spectral_dimensions  1

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

     1   C   13   'Full C'   18115.9420289855   bmse000277   4    

   stop_

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

     2   $software_2   bmse000277   4    

   stop_

   loop_
      _Peak.ID
      _Peak.Entry_ID
      _Peak.Spectral_peak_list_ID

     1   bmse000277   4    
     2   bmse000277   4    
     3   bmse000277   4    
     4   bmse000277   4    
     5   bmse000277   4    
     6   bmse000277   4    
     7   bmse000277   4    

   stop_

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

     1   1   144.235   positive   s   bmse000277   4    
     2   1   99.353    positive   s   bmse000277   4    
     3   1   91.811    positive   s   bmse000277   4    
     4   1   84.451    positive   d   bmse000277   4    
     5   1   76.901    positive   s   bmse000277   4    
     6   1   71.796    positive   s   bmse000277   4    
     7   1   67.249    negative   s   bmse000277   4    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   144.235   1   1   1   C2   bmse000277   4    
     2   1   99.353    1   1   1   C1   bmse000277   4    
     3   1   91.811    1   1   1   C4   bmse000277   4    
     4   1   84.451    1   1   1   C8   bmse000277   4    
     5   1   76.901    1   1   1   C6   bmse000277   4    
     6   1   71.796    1   1   1   C7   bmse000277   4    
     7   1   67.249    1   1   1   C3   bmse000277   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                       bmse000277
   _Spectral_peak_list.ID                             5
   _Spectral_peak_list.Sample_ID                      1
   _Spectral_peak_list.Sample_label                   $sample_1
   _Spectral_peak_list.Sample_condition_list_ID       1
   _Spectral_peak_list.Sample_condition_list_label    $sample_conditions_1
   _Spectral_peak_list.Experiment_ID                  6
   _Spectral_peak_list.Experiment_name                '2D [1H,13C]-HSQC'
   _Spectral_peak_list.Number_of_spectral_dimensions  2

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

     1   H   1    'Full H'   4807.69230769231   bmse000277   5    
     2   C   13   'Full C'   12172.8545343883   bmse000277   5    

   stop_

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

     1   $software_1   bmse000277   5    
     3   $software_3   bmse000277   5    

   stop_

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

     1   '1 bond'   bmse000277   5    
     2   '1 bond'   bmse000277   5    
     3   '1 bond'   bmse000277   5    
     4   '1 bond'   bmse000277   5    
     5   '1 bond'   bmse000277   5    
     6   '1 bond'   bmse000277   5    
     7   '1 bond'   bmse000277   5    

   stop_

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

     1   1   7.98     bmse000277   5    
     1   2   144.14   bmse000277   5    
     2   1   6.133    bmse000277   5    
     2   2   99.179   bmse000277   5    
     3   1   5.999    bmse000277   5    
     3   2   91.623   bmse000277   5    
     4   1   4.269    bmse000277   5    
     4   2   85.357   bmse000277   5    
     5   1   4.341    bmse000277   5    
     5   2   76.837   bmse000277   5    
     6   1   4.424    bmse000277   5    
     6   2   71.644   bmse000277   5    
     7   1   4.269    bmse000277   5    
     7   2   67.129   bmse000277   5    

   stop_

   loop_
      _Assigned_peak_chem_shift.Peak_ID
      _Assigned_peak_chem_shift.Spectral_dim_ID
      _Assigned_peak_chem_shift.Val
      _Assigned_peak_chem_shift.Entity_ID
      _Assigned_peak_chem_shift.Comp_index_ID
      _Assigned_peak_chem_shift.Comp_ID
      _Assigned_peak_chem_shift.Atom_ID
      _Assigned_peak_chem_shift.Details
      _Assigned_peak_chem_shift.Entry_ID
      _Assigned_peak_chem_shift.Spectral_peak_list_ID

     1   1   7.98     1   1   1   H31   'Long range coupling with peak(s) 2'      bmse000277   5    
     1   2   144.14   1   1   1   C2    ?                                         bmse000277   5    
     2   1   6.133    1   1   1   H30   'Long range coupling with peak(s) 1'      bmse000277   5    
     2   2   99.179   1   1   1   C1    ?                                         bmse000277   5    
     3   1   5.999    1   1   1   H34   'Long range coupling with peak(s) 5'      bmse000277   5    
     3   2   91.623   1   1   1   C4    ?                                         bmse000277   5    
     4   1   4.269    1   1   1   H37   'Long range coupling with peak(s) 6'      bmse000277   5    
     4   2   85.357   1   1   1   C8    ?                                         bmse000277   5    
     5   1   4.341    1   1   1   H35   'Long range coupling with peak(s) 3, 6'   bmse000277   5    
     5   2   76.837   1   1   1   C6    ?                                         bmse000277   5    
     6   1   4.424    1   1   1   H36   'Long range coupling with peak(s) 4, 5'   bmse000277   5    
     6   2   71.644   1   1   1   C7    ?                                         bmse000277   5    
     7   1   4.269    1   1   1   H32   ?                                         bmse000277   5    
     7   1   4.269    1   1   1   H33   ?                                         bmse000277   5    
     7   2   67.129   1   1   1   C3    ?                                         bmse000277   5    

   stop_

save_
