data_26516

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

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             26516
   _Entry.Title                         
;
Transient small molecule interactions kinetically modulate amyloid b peptide   
self-assembly
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2015-02-23
   _Entry.Accession_date                 2015-02-23
   _Entry.Last_release_date              2015-02-24
   _Entry.Original_release_date          2015-02-24
   _Entry.Origination                    BMRB
   _Entry.NMR_STAR_version               3.1.1.61
   _Entry.Original_NMR_STAR_version      3.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Details                        .
   _Entry.BMRB_internal_directory_name   .

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

      1 Axel       Abelein    . . . 26516 
      2 Lisa       Lang       . . . 26516 
      3 Christofer Lendel     . . . 26516 
      4 Astrid     Graslund   . . . 26516 
      5 Jens       Danielsson . . . 26516 

   stop_

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

      1 . 'Department of Biochemistry and Biophysics, Stockholm University, Svante Arrhenius v g 16, SE-106 91 Stockholm, Sweden' . 26516 
      2 . 'Department of Molecular Biology, Swedish University of Agricultural Sciences, P.O. Box 590, SE-751 24 Uppsala, Sweden' . 26516 

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      heteronucl_T2_relaxation 1 26516 

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      'T2 relaxation values' 23 26516 

   stop_

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

      1 . . 2015-02-24 2015-02-23 original author . 26516 

   stop_

   loop_
      _Related_entries.Database_name
      _Related_entries.Database_accession_code
      _Related_entries.Relationship
      _Related_entries.Entry_ID

      BMRB 26508 'amyloid B peptide and lacmoid' 26516 

   stop_

save_


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

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     26516
   _Citation.ID                           1
   _Citation.Class                       'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    23058290
   _Citation.Full_citation                .
   _Citation.Title                       
;
Transient small molecule interactions kinetically modulate amyloid b peptide  
self-assembly
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev              'FEBS Lett.'
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               586
   _Citation.Journal_issue                22
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 .
   _Citation.Journal_CSD                  .
   _Citation.Book_title                   .
   _Citation.Book_chapter_title           .
   _Citation.Book_volume                  .
   _Citation.Book_series                  .
   _Citation.Book_publisher               .
   _Citation.Book_publisher_city          .
   _Citation.Book_ISBN                    .
   _Citation.Conference_title             .
   _Citation.Conference_site              .
   _Citation.Conference_state_province    .
   _Citation.Conference_country           .
   _Citation.Conference_start_date        .
   _Citation.Conference_end_date          .
   _Citation.Conference_abstract_number   .
   _Citation.Thesis_institution           .
   _Citation.Thesis_institution_city      .
   _Citation.Thesis_institution_country   .
   _Citation.WWW_URL                      .
   _Citation.Page_first                   3991
   _Citation.Page_last                    3995
   _Citation.Year                         2012
   _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 Axel       Abelein    . . . 26516 1 
      2 Lisa       Lang       . . . 26516 1 
      3 Christofer Lendel     . . . 26516 1 
      4 Astrid     Graslund   . . . 26516 1 
      5 Jens       Danielsson . . . 26516 1 

   stop_

save_


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

save_assembly
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly
   _Assembly.Entry_ID                          26516
   _Assembly.ID                                1
   _Assembly.Name                             'amyloid B peptide and Congo Red'
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              .
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       .
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _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 'amyloid B' 1 $amyloid_B  A . yes native no no . . . 26516 1 
      2 'Congo Red' 2 $entity_CGO B . no  native no no . . . 26516 1 

   stop_

save_


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

save_amyloid_B
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      amyloid_B
   _Entity.Entry_ID                          26516
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              amyloid_B
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polypeptide(L)
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code      
;
DAEFRHDSGYEVHHQKLVFF
AEDVGSNKGAIIGLMVGGVV
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                40
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                      'not present'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  .
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    .
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        2015-11-25

   loop_
      _Entity_db_link.Ordinal
      _Entity_db_link.Author_supplied
      _Entity_db_link.Database_code
      _Entity_db_link.Accession_code
      _Entity_db_link.Entry_mol_code
      _Entity_db_link.Entry_mol_name
      _Entity_db_link.Entry_experimental_method
      _Entity_db_link.Entry_structure_resolution
      _Entity_db_link.Entry_relation_type
      _Entity_db_link.Entry_details
      _Entity_db_link.Chimera_segment_ID
      _Entity_db_link.Seq_query_to_submitted_percent
      _Entity_db_link.Seq_subject_length
      _Entity_db_link.Seq_identity
      _Entity_db_link.Seq_positive
      _Entity_db_link.Seq_homology_expectation_val
      _Entity_db_link.Seq_align_begin
      _Entity_db_link.Seq_align_end
      _Entity_db_link.Seq_difference_details
      _Entity_db_link.Seq_alignment_details
      _Entity_db_link.Entry_ID
      _Entity_db_link.Entity_ID

       1 no BMRB        11435 .  Amyloid-beta-(1-40)                                                                                                              . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
       2 no BMRB        15775 .  APP_C99                                                                                                                          . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 26516 1 
       3 no BMRB        17159 .  Amyloid_beta-Peptide                                                                                                             . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
       4 no BMRB        17186 .  Abeta                                                                                                                            . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
       5 no BMRB        17764 .  Abeta                                                                                                                            . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
       6 no BMRB        17793 .  Abeta(1-42)                                                                                                                      . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
       7 no BMRB        17794 .  Abeta(1-42)                                                                                                                      . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
       8 no BMRB        17795 .  Abeta(1-40)                                                                                                                      . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
       9 no BMRB        17796 .  Abeta40                                                                                                                          . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      10 no BMRB        18052 .  Pyroglutamate_Abeta                                                                                                              . . . . .  92.50  38 100.00 100.00 2.74e-16 . . . . 26516 1 
      11 no BMRB        18127 .  beta-amyloid                                                                                                                     . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      12 no BMRB        18128 .  beta-amyloid                                                                                                                     . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      13 no BMRB        18129 .  beta-amyloid                                                                                                                     . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      14 no BMRB        18131 .  beta-amyloid                                                                                                                     . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      15 no BMRB        19009 .  beta-amyloid_peptide                                                                                                             . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      16 no BMRB        19309 .  amyloid_peptide                                                                                                                  . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      17 no BMRB        19393 .  Abeta                                                                                                                            . . . . . 100.00  39  97.50  97.50 5.36e-16 . . . . 26516 1 
      18 no BMRB        25218 .  amyloid_peptide                                                                                                                  . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      19 no BMRB        25289 .  amyloid_beta                                                                                                                     . . . . . 100.00  39  97.50  97.50 5.36e-16 . . . . 26516 1 
      20 no BMRB        25429 .  entity                                                                                                                           . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      21 no BMRB        26508 .  amyloid_B                                                                                                                        . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      22 no PDB  1AMB          . "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide"                                                                . . . . .  70.00  28 100.00 100.00 2.11e-10 . . . . 26516 1 
      23 no PDB  1AMC          . "Solution Structure Of Residues 1-28 Of The Amyloid Beta- Peptide"                                                                . . . . .  70.00  28 100.00 100.00 2.11e-10 . . . . 26516 1 
      24 no PDB  1AML          . "The Alzheimer`s Disease Amyloid A4 Peptide (Residues 1-40)"                                                                      . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      25 no PDB  1BA4          . "The Solution Structure Of Amyloid Beta-Peptide (1-40) In A Water-Micelle Environment. Is The Membrane-Spanning Domain Where We " . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      26 no PDB  1BA6          . "Solution Structure Of The Methionine-Oxidized Amyloid Beta- Peptide (1-40). Does Oxidation Affect Conformational Switching? Nmr" . . . . . 100.00  40  97.50  97.50 1.67e-17 . . . . 26516 1 
      27 no PDB  1HZ3          . "Alzheimer's Disease Amyloid-Beta Peptide (Residues 10-35)"                                                                       . . . . .  65.00  26 100.00 100.00 2.06e-08 . . . . 26516 1 
      28 no PDB  1IYT          . "Solution Structure Of The Alzheimer's Disease Amyloid Beta- Peptide (1-42)"                                                      . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      29 no PDB  1Z0Q          . "Aqueous Solution Structure Of The Alzheimer's Disease Abeta Peptide (1-42)"                                                      . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      30 no PDB  2BEG          . "3d Structure Of Alzheimer's Abeta(1-42) Fibrils"                                                                                 . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      31 no PDB  2G47          . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-40)"                                         . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      32 no PDB  2LFM          . "A Partially Folded Structure Of Amyloid-Beta(1 40) In An Aqueous Environment"                                                    . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      33 no PDB  2LMN          . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Positive Stagger"                                  . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      34 no PDB  2LMO          . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Two-Fold Symmetry, Negative Stagger"                                  . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      35 no PDB  2LMP          . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Positive Stagger"                                . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      36 no PDB  2LMQ          . "Structural Model For A 40-Residue Beta-Amyloid Fibril With Three-Fold Symmetry, Negative Stagger"                                . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      37 no PDB  2LNQ          . "40-residue D23n Beta Amyloid Fibril"                                                                                             . . . . . 100.00  40  97.50 100.00 5.11e-18 . . . . 26516 1 
      38 no PDB  2LP1          . "The Solution Nmr Structure Of The Transmembrane C-Terminal Domain Of The Amyloid Precursor Protein (C99)"                        . . . . . 100.00 122 100.00 100.00 1.20e-18 . . . . 26516 1 
      39 no PDB  2M4J          . "40-residue Beta-amyloid Fibril Derived From Alzheimer's Disease Brain"                                                           . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      40 no PDB  2M9R          . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside"            . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      41 no PDB  2M9S          . "3d Nmr Structure Of A Complex Between The Amyloid Beta Peptide (1-40) And The Polyphenol Epsilon-viniferin Glucoside"            . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      42 no PDB  2MVX          . "Atomic-resolution 3d Structure Of Amyloid-beta Fibrils: The Osaka Mutation"                                                      . . . . . 100.00  39  97.50  97.50 5.36e-16 . . . . 26516 1 
      43 no PDB  2MXU          . "42-residue Beta Amyloid Fibril"                                                                                                  . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      44 no PDB  2OTK          . "Structure Of Alzheimer Ab Peptide In Complex With An Engineered Binding Protein"                                                 . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      45 no PDB  2WK3          . "Crystal Structure Of Human Insulin-Degrading Enzyme In Complex With Amyloid-Beta (1-42)"                                         . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      46 no PDB  3BAE          . "Crystal Structure Of Fab Wo2 Bound To The N Terminal Domain Of Amyloid Beta Peptide (1-28)"                                      . . . . .  70.00  28 100.00 100.00 2.11e-10 . . . . 26516 1 
      47 no PDB  3IFN          . "X-ray Structure Of Amyloid Beta Peptide:antibody (abeta1-40:12a11) Complex"                                                      . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      48 no PDB  4HIX          . "Crystal Structure Of A Humanised 3d6 Fab Bound To Amyloid Beta Peptide"                                                          . . . . .  70.00  28 100.00 100.00 2.11e-10 . . . . 26516 1 
      49 no PDB  4M1C          . "Crystal Structure Analysis Of Fab-bound Human Insulin Degrading Enzyme (ide) In Complex With Amyloid-beta (1-40)"                . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      50 no PDB  4MVI          . "Crystal Structure Of An Engineered Lipocalin (anticalin Us7) In Complex With The Alzheimer Amyloid Peptide Abeta(1-40)"          . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      51 no PDB  4MVL          . "Crystal Structure Of An Engineered Lipocalin (anticalin H1ga) In Complex With The Alzheimer Amyloid Peptide Abeta1-40"           . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      52 no PDB  4NGE          . "Crystal Structure Of Human Presequence Protease In Complex With Amyloid-beta (1-40)"                                             . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      53 no PDB  4ONG          . "Fab Fragment Of 3d6 In Complex With Amyloid Beta 1-40"                                                                           . . . . . 100.00  40 100.00 100.00 1.49e-18 . . . . 26516 1 
      54 no PDB  5AEF          . "Electron Cryo-microscopy Of An Abeta(1-42)amyloid Fibril"                                                                        . . . . .  65.00  28 100.00 100.00 3.73e-07 . . . . 26516 1 
      55 no DBJ  BAA22264      . "amyloid precursor protein [Homo sapiens]"                                                                                        . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      56 no DBJ  BAA84580      . "amyloid precursor protein [Sus scrofa]"                                                                                          . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      57 no DBJ  BAB71958      . "amyloid precursor protein [Homo sapiens]"                                                                                        . . . . . 100.00  52  97.50 100.00 1.74e-18 . . . . 26516 1 
      58 no DBJ  BAD51938      . "amyloid beta A4 precursor protein [Macaca fascicularis]"                                                                         . . . . . 100.00 696 100.00 100.00 1.14e-18 . . . . 26516 1 
      59 no DBJ  BAE01907      . "unnamed protein product [Macaca fascicularis]"                                                                                   . . . . . 100.00 751 100.00 100.00 1.43e-18 . . . . 26516 1 
      60 no EMBL CAA30050      . "amyloid A4 protein [Homo sapiens]"                                                                                               . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 26516 1 
      61 no EMBL CAA31830      . "A4 amyloid protein precursor [Homo sapiens]"                                                                                     . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 
      62 no EMBL CAA39589      . "amyloid precursor protein [Bos taurus]"                                                                                          . . . . . 100.00  59 100.00 100.00 3.56e-19 . . . . 26516 1 
      63 no EMBL CAA39590      . "amyloid precursor protein [Canis lupus familiaris]"                                                                              . . . . . 100.00  58 100.00 100.00 3.68e-19 . . . . 26516 1 
      64 no EMBL CAA39591      . "amyloid precursor protein [Cavia sp.]"                                                                                           . . . . . 100.00  58 100.00 100.00 3.68e-19 . . . . 26516 1 
      65 no GB   AAA35540      . "amyloid protein, partial [Homo sapiens]"                                                                                         . . . . .  95.00  97 100.00 100.00 2.36e-17 . . . . 26516 1 
      66 no GB   AAA36829      . "amyloid b-protein precursor [Macaca fascicularis]"                                                                               . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 
      67 no GB   AAA51564      . "amyloid beta protein, partial [Homo sapiens]"                                                                                    . . . . .  75.00  30 100.00 100.00 1.09e-11 . . . . 26516 1 
      68 no GB   AAA51722      . "amyloid beta-protein precursor, partial [Homo sapiens]"                                                                          . . . . . 100.00 412 100.00 100.00 9.13e-19 . . . . 26516 1 
      69 no GB   AAA51726      . "beta-amyloid A4, partial [Homo sapiens]"                                                                                         . . . . . 100.00 264 100.00 100.00 1.74e-18 . . . . 26516 1 
      70 no PIR  A60045        . "Alzheimer's disease amyloid beta/A4 protein precursor - dog  (fragment)"                                                         . . . . . 100.00  57 100.00 100.00 4.01e-19 . . . . 26516 1 
      71 no PIR  D60045        . "Alzheimer's disease amyloid beta/A4 protein precursor - bovine (fragment)"                                                       . . . . . 100.00  57 100.00 100.00 4.01e-19 . . . . 26516 1 
      72 no PIR  E60045        . "Alzheimer's disease amyloid beta/A4 protein precursor - sheep (fragment)"                                                        . . . . . 100.00  57 100.00 100.00 4.01e-19 . . . . 26516 1 
      73 no PIR  G60045        . "Alzheimer's disease amyloid beta/A4 protein precursor - guinea pig (fragment)"                                                   . . . . . 100.00  57 100.00 100.00 4.01e-19 . . . . 26516 1 
      74 no PIR  PQ0438        . "Alzheimer's disease amyloid A4 protein precursor - rabbit  (fragment)"                                                           . . . . . 100.00  82 100.00 100.00 4.05e-19 . . . . 26516 1 
      75 no PRF  1303338A      . "amyloid A4 protein precursor"                                                                                                    . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 
      76 no PRF  1403400A      . "amyloid protein A4"                                                                                                              . . . . . 100.00 751 100.00 100.00 1.25e-18 . . . . 26516 1 
      77 no PRF  1405204A      . "amyloid protein"                                                                                                                 . . . . . 100.00  42 100.00 100.00 1.28e-18 . . . . 26516 1 
      78 no PRF  1507304A      . "beta amyloid peptide precursor"                                                                                                  . . . . . 100.00 412 100.00 100.00 9.42e-19 . . . . 26516 1 
      79 no PRF  1507304B      . "beta amyloid peptide precursor"                                                                                                  . . . . . 100.00 574 100.00 100.00 4.07e-18 . . . . 26516 1 
      80 no REF  NP_000475     . "amyloid beta A4 protein isoform a precursor [Homo sapiens]"                                                                      . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      81 no REF  NP_001006601  . "amyloid beta A4 protein isoform APP-770 precursor [Canis lupus familiaris]"                                                      . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      82 no REF  NP_001013036  . "amyloid beta A4 protein precursor [Pan troglodytes]"                                                                             . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      83 no REF  NP_001070264  . "amyloid beta A4 protein precursor [Bos taurus]"                                                                                  . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 
      84 no REF  NP_001127014  . "amyloid beta A4 protein precursor [Pongo abelii]"                                                                                . . . . . 100.00 695 100.00 100.00 1.65e-18 . . . . 26516 1 
      85 no SP   P05067        . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; AltName: Full=APPI; Short=APP; AltName: Full=Alzheimer disease amylo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      86 no SP   P53601        . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      87 no SP   P79307        . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00 770 100.00 100.00 1.28e-18 . . . . 26516 1 
      88 no SP   P86906        . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00  40  97.50 100.00 5.51e-18 . . . . 26516 1 
      89 no SP   Q28053        . "RecName: Full=Amyloid beta A4 protein; AltName: Full=ABPP; Short=APP; AltName: Full=Alzheimer disease amyloid A4 protein homolo" . . . . . 100.00  59 100.00 100.00 3.56e-19 . . . . 26516 1 
      90 no TPG  DAA33655      . "TPA: amyloid beta A4 protein [Bos taurus]"                                                                                       . . . . . 100.00 695 100.00 100.00 1.30e-18 . . . . 26516 1 

   stop_

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

       1  1 ASP . 26516 1 
       2  2 ALA . 26516 1 
       3  3 GLU . 26516 1 
       4  4 PHE . 26516 1 
       5  5 ARG . 26516 1 
       6  6 HIS . 26516 1 
       7  7 ASP . 26516 1 
       8  8 SER . 26516 1 
       9  9 GLY . 26516 1 
      10 10 TYR . 26516 1 
      11 11 GLU . 26516 1 
      12 12 VAL . 26516 1 
      13 13 HIS . 26516 1 
      14 14 HIS . 26516 1 
      15 15 GLN . 26516 1 
      16 16 LYS . 26516 1 
      17 17 LEU . 26516 1 
      18 18 VAL . 26516 1 
      19 19 PHE . 26516 1 
      20 20 PHE . 26516 1 
      21 21 ALA . 26516 1 
      22 22 GLU . 26516 1 
      23 23 ASP . 26516 1 
      24 24 VAL . 26516 1 
      25 25 GLY . 26516 1 
      26 26 SER . 26516 1 
      27 27 ASN . 26516 1 
      28 28 LYS . 26516 1 
      29 29 GLY . 26516 1 
      30 30 ALA . 26516 1 
      31 31 ILE . 26516 1 
      32 32 ILE . 26516 1 
      33 33 GLY . 26516 1 
      34 34 LEU . 26516 1 
      35 35 MET . 26516 1 
      36 36 VAL . 26516 1 
      37 37 GLY . 26516 1 
      38 38 GLY . 26516 1 
      39 39 VAL . 26516 1 
      40 40 VAL . 26516 1 

   stop_

   loop_
      _Entity_poly_seq.Hetero
      _Entity_poly_seq.Mon_ID
      _Entity_poly_seq.Num
      _Entity_poly_seq.Comp_index_ID
      _Entity_poly_seq.Entry_ID
      _Entity_poly_seq.Entity_ID

      . ASP  1  1 26516 1 
      . ALA  2  2 26516 1 
      . GLU  3  3 26516 1 
      . PHE  4  4 26516 1 
      . ARG  5  5 26516 1 
      . HIS  6  6 26516 1 
      . ASP  7  7 26516 1 
      . SER  8  8 26516 1 
      . GLY  9  9 26516 1 
      . TYR 10 10 26516 1 
      . GLU 11 11 26516 1 
      . VAL 12 12 26516 1 
      . HIS 13 13 26516 1 
      . HIS 14 14 26516 1 
      . GLN 15 15 26516 1 
      . LYS 16 16 26516 1 
      . LEU 17 17 26516 1 
      . VAL 18 18 26516 1 
      . PHE 19 19 26516 1 
      . PHE 20 20 26516 1 
      . ALA 21 21 26516 1 
      . GLU 22 22 26516 1 
      . ASP 23 23 26516 1 
      . VAL 24 24 26516 1 
      . GLY 25 25 26516 1 
      . SER 26 26 26516 1 
      . ASN 27 27 26516 1 
      . LYS 28 28 26516 1 
      . GLY 29 29 26516 1 
      . ALA 30 30 26516 1 
      . ILE 31 31 26516 1 
      . ILE 32 32 26516 1 
      . GLY 33 33 26516 1 
      . LEU 34 34 26516 1 
      . MET 35 35 26516 1 
      . VAL 36 36 26516 1 
      . GLY 37 37 26516 1 
      . GLY 38 38 26516 1 
      . VAL 39 39 26516 1 
      . VAL 40 40 26516 1 

   stop_

save_


save_entity_CGO
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_CGO
   _Entity.Entry_ID                          26516
   _Entity.ID                                2
   _Entity.BMRB_code                         CGO
   _Entity.Name                             'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)'
   _Entity.Type                              non-polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      .
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code       .
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   .
   _Entity.Ambiguous_chem_comp_sites         .
   _Entity.Nstd_monomer                      .
   _Entity.Nstd_chirality                    .
   _Entity.Nstd_linkage                      .
   _Entity.Nonpolymer_comp_ID                CGO
   _Entity.Nonpolymer_comp_label            $chem_comp_CGO
   _Entity.Number_of_monomers                .
   _Entity.Number_of_nonpolymer_components   1
   _Entity.Paramagnetic                      .
   _Entity.Thiol_state                       .
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  2
   _Entity.Fragment                          .
   _Entity.Mutation                          .
   _Entity.EC_number                         .
   _Entity.Calc_isoelectric_point            .
   _Entity.Formula_weight                    696.663
   _Entity.Formula_weight_exptl              .
   _Entity.Formula_weight_exptl_meth         .
   _Entity.Details                           .
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   loop_
      _Entity_common_name.Name
      _Entity_common_name.Type
      _Entity_common_name.Entry_ID
      _Entity_common_name.Entity_ID

      'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)' BMRB 26516 2 

   stop_

   loop_
      _Entity_systematic_name.Name
      _Entity_systematic_name.Naming_system
      _Entity_systematic_name.Entry_ID
      _Entity_systematic_name.Entity_ID

      'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)'  BMRB               26516 2 
       CGO                                                                                              'Three letter code' 26516 2 

   stop_

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

      1 1 CGO $chem_comp_CGO 26516 2 

   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       26516
   _Entity_natural_src_list.ID             1

   loop_
      _Entity_natural_src.ID
      _Entity_natural_src.Entity_ID
      _Entity_natural_src.Entity_label
      _Entity_natural_src.Entity_chimera_segment_ID
      _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.Organism_acronym
      _Entity_natural_src.ICTVdb_decimal_code
      _Entity_natural_src.Superkingdom
      _Entity_natural_src.Kingdom
      _Entity_natural_src.Genus
      _Entity_natural_src.Species
      _Entity_natural_src.Strain
      _Entity_natural_src.Variant
      _Entity_natural_src.Subvariant
      _Entity_natural_src.Organ
      _Entity_natural_src.Tissue
      _Entity_natural_src.Tissue_fraction
      _Entity_natural_src.Cell_line
      _Entity_natural_src.Cell_type
      _Entity_natural_src.ATCC_number
      _Entity_natural_src.Organelle
      _Entity_natural_src.Cellular_location
      _Entity_natural_src.Fragment
      _Entity_natural_src.Fraction
      _Entity_natural_src.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Plasmid_details
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Dev_stage
      _Entity_natural_src.Details
      _Entity_natural_src.Citation_ID
      _Entity_natural_src.Citation_label
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

      1 1 $amyloid_B . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 26516 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       26516
   _Entity_experimental_src_list.ID             1

   loop_
      _Entity_experimental_src.ID
      _Entity_experimental_src.Entity_ID
      _Entity_experimental_src.Entity_label
      _Entity_experimental_src.Entity_chimera_segment_ID
      _Entity_experimental_src.Production_method
      _Entity_experimental_src.Host_org_scientific_name
      _Entity_experimental_src.Host_org_name_common
      _Entity_experimental_src.Host_org_details
      _Entity_experimental_src.Host_org_NCBI_taxonomy_ID
      _Entity_experimental_src.Host_org_genus
      _Entity_experimental_src.Host_org_species
      _Entity_experimental_src.Host_org_strain
      _Entity_experimental_src.Host_org_variant
      _Entity_experimental_src.Host_org_subvariant
      _Entity_experimental_src.Host_org_organ
      _Entity_experimental_src.Host_org_tissue
      _Entity_experimental_src.Host_org_tissue_fraction
      _Entity_experimental_src.Host_org_cell_line
      _Entity_experimental_src.Host_org_cell_type
      _Entity_experimental_src.Host_org_cellular_location
      _Entity_experimental_src.Host_org_organelle
      _Entity_experimental_src.Host_org_gene
      _Entity_experimental_src.Host_org_culture_collection
      _Entity_experimental_src.Host_org_ATCC_number
      _Entity_experimental_src.Vector_type
      _Entity_experimental_src.PDBview_host_org_vector_name
      _Entity_experimental_src.PDBview_plasmid_name
      _Entity_experimental_src.Vector_name
      _Entity_experimental_src.Vector_details
      _Entity_experimental_src.Vendor_name
      _Entity_experimental_src.Host_org_dev_stage
      _Entity_experimental_src.Details
      _Entity_experimental_src.Citation_ID
      _Entity_experimental_src.Citation_label
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1 1 $amyloid_B . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . BL21(DE3) . . . . . . 26516 1 

   stop_

save_


    #################################
    #  Polymer residues and ligands #
    #################################

save_chem_comp_CGO
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_CGO
   _Chem_comp.Entry_ID                          26516
   _Chem_comp.ID                                CGO
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                             'sodium 3,3'-(1E,1'E)-biphenyl-4,4'-diylbis(diazene-2,1-diyl)bis(4-aminonaphthalene-1-sulfonate)'
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         CGO
   _Chem_comp.PDB_code                          CGO
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2012-11-20
   _Chem_comp.Modified_date                     2012-11-20
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 CGO
   _Chem_comp.Number_atoms_all                  70
   _Chem_comp.Number_atoms_nh                   48
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;;
   _Chem_comp.Mon_nstd_flag                     .
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _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.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                         'congo red'
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          yes
   _Chem_comp.Formula                          'C32 H22 N6 Na2 O6 S2'
   _Chem_comp.Formula_weight                    696.663
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         Corina
   _Chem_comp.Ideal_coordinates_missing_flag    yes
   _Chem_comp.Model_coordinates_db_code         2LBU
   _Chem_comp.Processing_site                   PDBJ
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

   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

      c1cc2c(cc(c(c2cc1)N)/N=N/c3ccc(cc3)c4ccc(cc4)/N=N/c5c(c6c(c(c5)S(=O)(=O)[O-][Na+])cccc6)N)S(=O)(=O)[O-][Na+]                                                                                                                                          SMILES_CANONICAL 'OpenEye OEToolkits' 1.7.2     26516 CGO 
      c1ccc2c(c1)c(cc(c2N)N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)S(=O)(=O)[O-][Na+])S(=O)(=O)[O-][Na+]                                                                                                                                                  SMILES           'OpenEye OEToolkits' 1.7.2     26516 CGO 
      InChI=1S/C32H24N6O6S2.2Na/c33-31-25-7-3-1-5-23(25)29(45(39,40)41)17-27(31)37-35-21-13-9-19(10-14-21)20-11-15-22(16-12-20)36-38-28-18-30(46(42,43)44)24-6-2-4-8-26(24)32(28)34;;/h1-18H,33-34H2,(H,39,40,41)(H,42,43,44);;/q;2*+1/p-2/b37-35+,38-36+;; InChI             InChI                   1.03  26516 CGO 
      IQFVPQOLBLOTPF-HKXUKFGYSA-L                                                                                                                                                                                                                           InChIKey          InChI                   1.03  26516 CGO 
      [Na+][O-]S(=O)(=O)c5cc(/N=N/c1ccc(cc1)c4ccc(/N=N/c3c(c2ccccc2c(c3)S(=O)(=O)[O-][Na+])N)cc4)c(N)c6c5cccc6                                                                                                                                              SMILES            ACDLabs                12.01  26516 CGO 
      Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]                                                                                                                                                SMILES            CACTVS                  3.370 26516 CGO 
      Nc1c(cc(c2ccccc12)[S](=O)(=O)[O-][Na+])N=Nc3ccc(cc3)c4ccc(cc4)N=Nc5cc(c6ccccc6c5N)[S](=O)(=O)[O-][Na+]                                                                                                                                                SMILES_CANONICAL  CACTVS                  3.370 26516 CGO 

   stop_

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

      mu-{3,3'-[biphenyl-4,4'-diyldi(E)diazene-2,1-diyl]bis(4-aminonaphthalene-1-sulfonato-kappaO)(2-)}disodium 'SYSTEMATIC NAME' ACDLabs 12.01 26516 CGO 

   stop_

   loop_
      _Chem_comp_atom.Atom_ID
      _Chem_comp_atom.BMRB_code
      _Chem_comp_atom.PDB_atom_ID
      _Chem_comp_atom.Alt_atom_ID
      _Chem_comp_atom.Auth_atom_ID
      _Chem_comp_atom.Type_symbol
      _Chem_comp_atom.Isotope_number
      _Chem_comp_atom.Chirality
      _Chem_comp_atom.Stereo_config
      _Chem_comp_atom.Charge
      _Chem_comp_atom.Partial_charge
      _Chem_comp_atom.Oxidation_number
      _Chem_comp_atom.Unpaired_electron_number
      _Chem_comp_atom.Align
      _Chem_comp_atom.Aromatic_flag
      _Chem_comp_atom.Leaving_atom_flag
      _Chem_comp_atom.Substruct_code
      _Chem_comp_atom.Ionizable
      _Chem_comp_atom.Drawing_2D_coord_x
      _Chem_comp_atom.Drawing_2D_coord_y
      _Chem_comp_atom.Model_Cartn_x
      _Chem_comp_atom.Model_Cartn_x_esd
      _Chem_comp_atom.Model_Cartn_y
      _Chem_comp_atom.Model_Cartn_y_esd
      _Chem_comp_atom.Model_Cartn_z
      _Chem_comp_atom.Model_Cartn_z_esd
      _Chem_comp_atom.Model_Cartn_x_ideal
      _Chem_comp_atom.Model_Cartn_y_ideal
      _Chem_comp_atom.Model_Cartn_z_ideal
      _Chem_comp_atom.PDBX_ordinal
      _Chem_comp_atom.Details
      _Chem_comp_atom.Entry_ID
      _Chem_comp_atom.Comp_ID

      OAA  OAA  OAA  OAA  . O  . . N -1 . . . 1 no  no . . . . -12.786 .  -0.040 . -18.371 . . . .  1 . 26516 CGO 
      CAB  CAB  CAB  CAB  . C  . . N  0 . . . 1 yes no . . . .   8.527 .  -8.684 . -16.171 . . . .  2 . 26516 CGO 
      OAC  OAC  OAC  OAC  . O  . . N  0 . . . 1 no  no . . . . -11.404 .   1.905 . -18.876 . . . .  3 . 26516 CGO 
      SAD  SAD  SAD  SAD  . S  . . N  0 . . . 1 no  no . . . . -11.380 .   0.433 . -18.595 . . . .  4 . 26516 CGO 
      OAE  OAE  OAE  OAE  . O  . . N  0 . . . 1 no  no . . . . -10.825 .  -0.269 . -19.798 . . . .  5 . 26516 CGO 
      CAF  CAF  CAF  CAF  . C  . . N  0 . . . 1 yes no . . . . -12.471 .   1.607 . -14.538 . . . .  6 . 26516 CGO 
      CAG  CAG  CAG  CAG  . C  . . N  0 . . . 1 yes no . . . . -12.034 .   1.205 . -15.795 . . . .  7 . 26516 CGO 
      CAH  CAH  CAH  CAH  . C  . . N  0 . . . 1 yes no . . . . -10.835 .   0.514 . -15.928 . . . .  8 . 26516 CGO 
      CAI  CAI  CAI  CAI  . C  . . N  0 . . . 1 yes no . . . . -10.405 .   0.100 . -17.183 . . . .  9 . 26516 CGO 
      CAJ  CAJ  CAJ  CAJ  . C  . . N  0 . . . 1 yes no . . . .  -9.204 .  -0.589 . -17.307 . . . . 10 . 26516 CGO 
      CAK  CAK  CAK  CAK  . C  . . N  0 . . . 1 yes no . . . . -11.701 .   1.324 . -13.414 . . . . 11 . 26516 CGO 
      CAL  CAL  CAL  CAL  . C  . . N  0 . . . 1 yes no . . . . -10.503 .   0.633 . -13.549 . . . . 12 . 26516 CGO 
      CAM  CAM  CAM  CAM  . C  . . N  0 . . . 1 yes no . . . . -10.070 .   0.226 . -14.805 . . . . 13 . 26516 CGO 
      CAN  CAN  CAN  CAN  . C  . . N  0 . . . 1 yes no . . . .  -8.871 .  -0.466 . -14.929 . . . . 14 . 26516 CGO 
      CAO  CAO  CAO  CAO  . C  . . N  0 . . . 1 yes no . . . .  -8.428 .  -0.866 . -16.187 . . . . 15 . 26516 CGO 
      NAP  NAP  NAP  NAP  . N  . . N  0 . . . 1 no  no . . . .  -7.223 .  -1.401 . -16.381 . . . . 16 . 26516 CGO 
      NAQ  NAQ  NAQ  NAQ  . N  . . N  0 . . . 1 no  no . . . .  -6.418 .  -1.554 . -15.466 . . . . 17 . 26516 CGO 
      CAR  CAR  CAR  CAR  . C  . . N  0 . . . 1 yes no . . . .  -5.232 .  -2.107 . -15.710 . . . . 18 . 26516 CGO 
      CAS  CAS  CAS  CAS  . C  . . N  0 . . . 1 yes no . . . .  -4.916 .  -2.533 . -16.994 . . . . 19 . 26516 CGO 
      CAT  CAT  CAT  CAT  . C  . . N  0 . . . 1 yes no . . . .  -3.686 .  -3.127 . -17.246 . . . . 20 . 26516 CGO 
      OAU  OAU  OAU  OAU  . O  . . N -1 . . . 1 no  no . . . .   6.667 .  -9.724 . -19.375 . . . . 21 . 26516 CGO 
      NAV  NAV  NAV  NAV  . N  . . N  0 . . . 1 no  no . . . .  -8.256 .  -0.859 . -13.816 . . . . 22 . 26516 CGO 
      CAW  CAW  CAW  CAW  . C  . . N  0 . . . 1 yes no . . . .  -4.319 .  -2.272 . -14.678 . . . . 23 . 26516 CGO 
      CAX  CAX  CAX  CAX  . C  . . N  0 . . . 1 yes no . . . .  -3.086 .  -2.867 . -14.926 . . . . 24 . 26516 CGO 
      CAY  CAY  CAY  CAY  . C  . . N  0 . . . 1 yes no . . . .  -2.772 .  -3.295 . -16.213 . . . . 25 . 26516 CGO 
      CAZ  CAZ  CAZ  CAZ  . C  . . N  0 . . . 1 yes no . . . .  -1.549 .  -3.911 . -16.464 . . . . 26 . 26516 CGO 
      CBA  CBA  CBA  CBA  . C  . . N  0 . . . 1 yes no . . . .  -0.595 .  -4.012 . -15.455 . . . . 27 . 26516 CGO 
      CBB  CBB  CBB  CBB  . C  . . N  0 . . . 1 yes no . . . .   0.616 .  -4.643 . -15.708 . . . . 28 . 26516 CGO 
      SBC  SBC  SBC  SBC  . S  . . N  0 . . . 1 no  no . . . .   5.750 .  -8.547 . -19.542 . . . . 29 . 26516 CGO 
      NBD  NBD  NBD  NBD  . N  . . N  0 . . . 1 no  no . . . .   4.696 .  -6.130 . -14.313 . . . . 30 . 26516 CGO 
      OBE  OBE  OBE  OBE  . O  . . N  0 . . . 1 no  no . . . .   6.381 .  -7.561 . -20.478 . . . . 31 . 26516 CGO 
      OBF  OBF  OBF  OBF  . O  . . N  0 . . . 1 no  no . . . .   4.457 .  -9.034 . -20.125 . . . . 32 . 26516 CGO 
      CBG  CBG  CBG  CBG  . C  . . N  0 . . . 1 yes no . . . .  -1.288 .  -4.436 . -17.724 . . . . 33 . 26516 CGO 
      CBH  CBH  CBH  CBH  . C  . . N  0 . . . 1 yes no . . . .  -0.076 .  -5.068 . -17.977 . . . . 34 . 26516 CGO 
      CBI  CBI  CBI  CBI  . C  . . N  0 . . . 1 yes no . . . .   0.878 .  -5.170 . -16.968 . . . . 35 . 26516 CGO 
      NBJ  NBJ  NBJ  NBJ  . N  . . N  0 . . . 1 no  no . . . .   2.026 .  -5.799 . -17.203 . . . . 36 . 26516 CGO 
      NBK  NBK  NBK  NBK  . N  . . N  0 . . . 1 no  no . . . .   2.858 .  -5.914 . -16.304 . . . . 37 . 26516 CGO 
      CBL  CBL  CBL  CBL  . C  . . N  0 . . . 1 yes no . . . .   4.008 .  -6.546 . -16.528 . . . . 38 . 26516 CGO 
      CBM  CBM  CBM  CBM  . C  . . N  0 . . . 1 yes no . . . .   4.943 .  -6.664 . -15.506 . . . . 39 . 26516 CGO 
      CBN  CBN  CBN  CBN  . C  . . N  0 . . . 1 yes no . . . .   6.133 .  -7.347 . -15.726 . . . . 40 . 26516 CGO 
      CBO  CBO  CBO  CBO  . C  . . N  0 . . . 1 yes no . . . .   7.070 .  -7.449 . -14.706 . . . . 41 . 26516 CGO 
      CBP  CBP  CBP  CBP  . C  . . N  0 . . . 1 yes no . . . .   8.269 .  -8.116 . -14.928 . . . . 42 . 26516 CGO 
      CBQ  CBQ  CBQ  CBQ  . C  . . N  0 . . . 1 yes no . . . .   4.265 .  -7.110 . -17.773 . . . . 43 . 26516 CGO 
      CBR  CBR  CBR  CBR  . C  . . N  0 . . . 1 yes no . . . .   5.453 .  -7.798 . -17.990 . . . . 44 . 26516 CGO 
      CBS  CBS  CBS  CBS  . C  . . N  0 . . . 1 yes no . . . .   6.388 .  -7.915 . -16.968 . . . . 45 . 26516 CGO 
      CBT  CBT  CBT  CBT  . C  . . N  0 . . . 1 yes no . . . .   7.586 .  -8.583 . -17.191 . . . . 46 . 26516 CGO 
      NAA  NAA  NAA  NAA  . NA . . N  1 . . . 0 no  no . . . . -13.016 .  -0.677 . -19.037 . . . . 47 . 26516 CGO 
      HAB  HAB  HAB  HAB  . H  . . N  0 . . . 1 no  no . . . .   9.458 .  -9.204 . -16.345 . . . . 48 . 26516 CGO 
      HAF  HAF  HAF  HAF  . H  . . N  0 . . . 1 no  no . . . . -13.406 .   2.138 . -14.434 . . . . 49 . 26516 CGO 
      HAG  HAG  HAG  HAG  . H  . . N  0 . . . 1 no  no . . . . -12.627 .   1.430 . -16.669 . . . . 50 . 26516 CGO 
      HAJ  HAJ  HAJ  HAJ  . H  . . N  0 . . . 1 no  no . . . .  -8.871 .  -0.912 . -18.282 . . . . 51 . 26516 CGO 
      HAK  HAK  HAK  HAK  . H  . . N  0 . . . 1 no  no . . . . -12.034 .   1.641 . -12.437 . . . . 52 . 26516 CGO 
      HAL  HAL  HAL  HAL  . H  . . N  0 . . . 1 no  no . . . .  -9.907 .   0.412 . -12.676 . . . . 53 . 26516 CGO 
      HAS  HAS  HAS  HAS  . H  . . N  0 . . . 1 no  no . . . .  -5.627 .  -2.402 . -17.796 . . . . 54 . 26516 CGO 
      HAT  HAT  HAT  HAT  . H  . . N  0 . . . 1 no  no . . . .  -3.440 .  -3.458 . -18.244 . . . . 55 . 26516 CGO 
      NAU  NAU  NAU  NAU  . NA . . N  1 . . . 0 no  no . . . .   6.229 . -10.512 . -19.673 . . . . 56 . 26516 CGO 
      HNAV HNAV HNAV HNAV . H  . . N  0 . . . 0 no  no . . . .  -7.413 .  -1.341 . -14.053 . . . . 57 . 26516 CGO 
      HNAA HNAA HNAA HNAA . H  . . N  0 . . . 0 no  no . . . .  -8.037 .  -0.060 . -13.256 . . . . 58 . 26516 CGO 
      HAW  HAW  HAW  HAW  . H  . . N  0 . . . 1 no  no . . . .  -4.566 .  -1.938 . -13.681 . . . . 59 . 26516 CGO 
      HAX  HAX  HAX  HAX  . H  . . N  0 . . . 1 no  no . . . .  -2.375 .  -2.996 . -14.123 . . . . 60 . 26516 CGO 
      HBA  HBA  HBA  HBA  . H  . . N  0 . . . 1 no  no . . . .  -0.796 .  -3.600 . -14.477 . . . . 61 . 26516 CGO 
      HBB  HBB  HBB  HBB  . H  . . N  0 . . . 1 no  no . . . .   1.355 .  -4.725 . -14.925 . . . . 62 . 26516 CGO 
      HNBD HNBD HNBD HNBD . H  . . N  0 . . . 0 no  no . . . .   5.467 .  -6.307 . -13.702 . . . . 63 . 26516 CGO 
      HNBA HNBA HNBA HNBA . H  . . N  0 . . . 0 no  no . . . .   4.567 .  -5.143 . -14.410 . . . . 64 . 26516 CGO 
      HBG  HBG  HBG  HBG  . H  . . N  0 . . . 1 no  no . . . .  -2.027 .  -4.353 . -18.507 . . . . 65 . 26516 CGO 
      HBH  HBH  HBH  HBH  . H  . . N  0 . . . 1 no  no . . . .   0.125 .  -5.479 . -18.955 . . . . 66 . 26516 CGO 
      HBO  HBO  HBO  HBO  . H  . . N  0 . . . 1 no  no . . . .   6.867 .  -7.010 . -13.740 . . . . 67 . 26516 CGO 
      HBP  HBP  HBP  HBP  . H  . . N  0 . . . 1 no  no . . . .   8.999 .  -8.193 . -14.136 . . . . 68 . 26516 CGO 
      HBQ  HBQ  HBQ  HBQ  . H  . . N  0 . . . 1 no  no . . . .   3.543 .  -7.014 . -18.570 . . . . 69 . 26516 CGO 
      HBT  HBT  HBT  HBT  . H  . . N  0 . . . 1 no  no . . . .   7.787 .  -9.024 . -18.156 . . . . 70 . 26516 CGO 

   stop_

   loop_
      _Chem_comp_bond.ID
      _Chem_comp_bond.Type
      _Chem_comp_bond.Value_order
      _Chem_comp_bond.Atom_ID_1
      _Chem_comp_bond.Atom_ID_2
      _Chem_comp_bond.Aromatic_flag
      _Chem_comp_bond.Stereo_config
      _Chem_comp_bond.Ordinal
      _Chem_comp_bond.Details
      _Chem_comp_bond.Entry_ID
      _Chem_comp_bond.Comp_ID

       1 . SING OAA SAD  no  N  1 . 26516 CGO 
       2 . DOUB CAB CBP  yes N  2 . 26516 CGO 
       3 . SING CAB CBT  yes N  3 . 26516 CGO 
       4 . DOUB OAC SAD  no  N  4 . 26516 CGO 
       5 . DOUB SAD OAE  no  N  5 . 26516 CGO 
       6 . SING SAD CAI  no  N  6 . 26516 CGO 
       7 . DOUB CAF CAG  yes N  7 . 26516 CGO 
       8 . SING CAF CAK  yes N  8 . 26516 CGO 
       9 . SING CAG CAH  yes N  9 . 26516 CGO 
      10 . DOUB CAH CAI  yes N 10 . 26516 CGO 
      11 . SING CAH CAM  yes N 11 . 26516 CGO 
      12 . SING CAI CAJ  yes N 12 . 26516 CGO 
      13 . DOUB CAJ CAO  yes N 13 . 26516 CGO 
      14 . DOUB CAK CAL  yes N 14 . 26516 CGO 
      15 . SING CAL CAM  yes N 15 . 26516 CGO 
      16 . DOUB CAM CAN  yes N 16 . 26516 CGO 
      17 . SING CAN CAO  yes N 17 . 26516 CGO 
      18 . SING CAN NAV  no  N 18 . 26516 CGO 
      19 . SING CAO NAP  no  N 19 . 26516 CGO 
      20 . DOUB NAP NAQ  no  N 20 . 26516 CGO 
      21 . SING NAQ CAR  no  N 21 . 26516 CGO 
      22 . DOUB CAR CAS  yes N 22 . 26516 CGO 
      23 . SING CAR CAW  yes N 23 . 26516 CGO 
      24 . SING CAS CAT  yes N 24 . 26516 CGO 
      25 . DOUB CAT CAY  yes N 25 . 26516 CGO 
      26 . SING OAU SBC  no  N 26 . 26516 CGO 
      27 . DOUB CAW CAX  yes N 27 . 26516 CGO 
      28 . SING CAX CAY  yes N 28 . 26516 CGO 
      29 . SING CAY CAZ  yes N 29 . 26516 CGO 
      30 . DOUB CAZ CBA  yes N 30 . 26516 CGO 
      31 . SING CAZ CBG  yes N 31 . 26516 CGO 
      32 . SING CBA CBB  yes N 32 . 26516 CGO 
      33 . DOUB CBB CBI  yes N 33 . 26516 CGO 
      34 . DOUB SBC OBE  no  N 34 . 26516 CGO 
      35 . DOUB SBC OBF  no  N 35 . 26516 CGO 
      36 . SING SBC CBR  no  N 36 . 26516 CGO 
      37 . SING NBD CBM  no  N 37 . 26516 CGO 
      38 . DOUB CBG CBH  yes N 38 . 26516 CGO 
      39 . SING CBH CBI  yes N 39 . 26516 CGO 
      40 . SING CBI NBJ  no  N 40 . 26516 CGO 
      41 . DOUB NBJ NBK  no  N 41 . 26516 CGO 
      42 . SING NBK CBL  no  N 42 . 26516 CGO 
      43 . DOUB CBL CBM  yes N 43 . 26516 CGO 
      44 . SING CBL CBQ  yes N 44 . 26516 CGO 
      45 . SING CBM CBN  yes N 45 . 26516 CGO 
      46 . DOUB CBN CBO  yes N 46 . 26516 CGO 
      47 . SING CBN CBS  yes N 47 . 26516 CGO 
      48 . SING CBO CBP  yes N 48 . 26516 CGO 
      49 . DOUB CBQ CBR  yes N 49 . 26516 CGO 
      50 . SING CBR CBS  yes N 50 . 26516 CGO 
      51 . DOUB CBS CBT  yes N 51 . 26516 CGO 
      52 . SING OAA NAA  no  N 52 . 26516 CGO 
      53 . SING CAB HAB  no  N 53 . 26516 CGO 
      54 . SING CAF HAF  no  N 54 . 26516 CGO 
      55 . SING CAG HAG  no  N 55 . 26516 CGO 
      56 . SING CAJ HAJ  no  N 56 . 26516 CGO 
      57 . SING CAK HAK  no  N 57 . 26516 CGO 
      58 . SING CAL HAL  no  N 58 . 26516 CGO 
      59 . SING CAS HAS  no  N 59 . 26516 CGO 
      60 . SING CAT HAT  no  N 60 . 26516 CGO 
      61 . SING OAU NAU  no  N 61 . 26516 CGO 
      62 . SING NAV HNAV no  N 62 . 26516 CGO 
      63 . SING NAV HNAA no  N 63 . 26516 CGO 
      64 . SING CAW HAW  no  N 64 . 26516 CGO 
      65 . SING CAX HAX  no  N 65 . 26516 CGO 
      66 . SING CBA HBA  no  N 66 . 26516 CGO 
      67 . SING CBB HBB  no  N 67 . 26516 CGO 
      68 . SING NBD HNBD no  N 68 . 26516 CGO 
      69 . SING NBD HNBA no  N 69 . 26516 CGO 
      70 . SING CBG HBG  no  N 70 . 26516 CGO 
      71 . SING CBH HBH  no  N 71 . 26516 CGO 
      72 . SING CBO HBO  no  N 72 . 26516 CGO 
      73 . SING CBP HBP  no  N 73 . 26516 CGO 
      74 . SING CBQ HBQ  no  N 74 . 26516 CGO 
      75 . SING CBT HBT  no  N 75 . 26516 CGO 

   stop_

save_


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

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         26516
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                  '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

   loop_
      _Sample_component.ID
      _Sample_component.Mol_common_name
      _Sample_component.Isotopic_labeling
      _Sample_component.Assembly_ID
      _Sample_component.Assembly_label
      _Sample_component.Entity_ID
      _Sample_component.Entity_label
      _Sample_component.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 'amyloid B'               '[U-100% 15N]'      . . 1 $amyloid_B  . .  50    . . uM . . . . 26516 1 
      2  NaOH                     'natural abundance' . .  .  .          . .  10    . . mM . . . . 26516 1 
      3 'sodium-phosphate buffer' 'natural abundance' . .  .  .          . .  10    . . mM . . . . 26516 1 
      4 'Congo Red'               'natural abundance' . . 2 $entity_CGO . . 166.67 . . uM . . . . 26516 1 
      5  H2O                      'natural abundance' . .  .  .          . .  90    . . %  . . . . 26516 1 
      6  D2O                      'natural abundance' . .  .  .          . .  10    . . %  . . . . 26516 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       26516
   _Sample_condition_list.ID             1
   _Sample_condition_list.Details        .

   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

      temperature 276   . K   26516 1 
      pH            7.4 . pH  26516 1 
      pressure      1   . atm 26516 1 

   stop_

save_


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

save_NMRPipe
   _Software.Sf_category    software
   _Software.Sf_framecode   NMRPipe
   _Software.Entry_ID       26516
   _Software.ID             1
   _Software.Name           NMRPipe
   _Software.Version        .
   _Software.Details        .

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

      'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 26516 1 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      processing 26516 1 

   stop_

save_


save_SPARKY
   _Software.Sf_category    software
   _Software.Sf_framecode   SPARKY
   _Software.Entry_ID       26516
   _Software.ID             2
   _Software.Name           SPARKY
   _Software.Version        .
   _Software.Details        .

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

      Goddard . . 26516 2 

   stop_

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'data analysis' 26516 2 

   stop_

save_


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

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

save_spectrometer_1
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     spectrometer_1
   _NMR_spectrometer.Entry_ID         26516
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            Avance
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   700

save_


save_NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   NMR_spectrometer_list
   _NMR_spectrometer_list.Entry_ID       26516
   _NMR_spectrometer_list.ID             1

   loop_
      _NMR_spectrometer_view.ID
      _NMR_spectrometer_view.Name
      _NMR_spectrometer_view.Manufacturer
      _NMR_spectrometer_view.Model
      _NMR_spectrometer_view.Serial_number
      _NMR_spectrometer_view.Field_strength
      _NMR_spectrometer_view.Details
      _NMR_spectrometer_view.Citation_ID
      _NMR_spectrometer_view.Citation_label
      _NMR_spectrometer_view.Entry_ID
      _NMR_spectrometer_view.NMR_spectrometer_list_ID

      1 spectrometer_1 Bruker Avance . 700 . . . 26516 1 

   stop_

save_


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

save_experiment_list
   _Experiment_list.Sf_category    experiment_list
   _Experiment_list.Sf_framecode   experiment_list
   _Experiment_list.Entry_ID       26516
   _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.MS_expt_ID
      _Experiment.MS_expt_label
      _Experiment.SAXS_expt_ID
      _Experiment.SAXS_expt_label
      _Experiment.FRET_expt_ID
      _Experiment.FRET_expt_label
      _Experiment.EMR_expt_ID
      _Experiment.EMR_expt_label
      _Experiment.Sample_ID
      _Experiment.Sample_label
      _Experiment.Sample_state
      _Experiment.Sample_volume
      _Experiment.Sample_volume_units
      _Experiment.Sample_condition_list_ID
      _Experiment.Sample_condition_list_label
      _Experiment.Sample_spinning_rate
      _Experiment.Sample_angle
      _Experiment.NMR_tube_type
      _Experiment.NMR_spectrometer_ID
      _Experiment.NMR_spectrometer_label
      _Experiment.NMR_spectrometer_probe_ID
      _Experiment.NMR_spectrometer_probe_label
      _Experiment.NMR_spectral_processing_ID
      _Experiment.NMR_spectral_processing_label
      _Experiment.Mass_spectrometer_ID
      _Experiment.Mass_spectrometer_label
      _Experiment.Xray_instrument_ID
      _Experiment.Xray_instrument_label
      _Experiment.Fluorescence_instrument_ID
      _Experiment.Fluorescence_instrument_label
      _Experiment.EMR_instrument_ID
      _Experiment.EMR_instrument_label
      _Experiment.Chromatographic_system_ID
      _Experiment.Chromatographic_system_label
      _Experiment.Chromatographic_column_ID
      _Experiment.Chromatographic_column_label
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

      1 '1H-15N HSQC 1' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 26516 1 

   stop_

save_


    ########################################
    #  Heteronuclear T2 relaxation values  #
    ########################################

save_heteronuclear_T2_list_1
   _Heteronucl_T2_list.Sf_category                   heteronucl_T2_relaxation
   _Heteronucl_T2_list.Sf_framecode                  heteronuclear_T2_list_1
   _Heteronucl_T2_list.Entry_ID                      26516
   _Heteronucl_T2_list.ID                            1
   _Heteronucl_T2_list.Sample_condition_list_ID      1
   _Heteronucl_T2_list.Sample_condition_list_label  $sample_conditions_1
   _Heteronucl_T2_list.Temp_calibration_method      'no calibration applied'
   _Heteronucl_T2_list.Temp_control_method          'no temperature control applied'
   _Heteronucl_T2_list.Spectrometer_frequency_1H     700
   _Heteronucl_T2_list.T2_coherence_type             S(+,-)
   _Heteronucl_T2_list.T2_val_units                  s-1
   _Heteronucl_T2_list.Rex_units                     .
   _Heteronucl_T2_list.Details                       .
   _Heteronucl_T2_list.Text_data_format              .
   _Heteronucl_T2_list.Text_data                     .

   loop_
      _Heteronucl_T2_experiment.Experiment_ID
      _Heteronucl_T2_experiment.Experiment_name
      _Heteronucl_T2_experiment.Sample_ID
      _Heteronucl_T2_experiment.Sample_label
      _Heteronucl_T2_experiment.Sample_state
      _Heteronucl_T2_experiment.Entry_ID
      _Heteronucl_T2_experiment.Heteronucl_T2_list_ID

      1 '1H-15N HSQC 1' . . . 26516 1 

   stop_

   loop_
      _T2.ID
      _T2.Assembly_atom_ID
      _T2.Entity_assembly_ID
      _T2.Entity_ID
      _T2.Comp_index_ID
      _T2.Seq_ID
      _T2.Comp_ID
      _T2.Atom_ID
      _T2.Atom_type
      _T2.Atom_isotope_number
      _T2.T2_val
      _T2.T2_val_err
      _T2.Rex_val
      _T2.Rex_err
      _T2.Resonance_ID
      _T2.Auth_entity_assembly_ID
      _T2.Auth_seq_ID
      _T2.Auth_comp_ID
      _T2.Auth_atom_ID
      _T2.Entry_ID
      _T2.Heteronucl_T2_list_ID

       1 . 1 1  3  3 GLU N N 15  5.82 . . . . . . . . 26516 1 
       2 . 1 1  5  5 ARG N N 15  9.07 . . . . . . . . 26516 1 
       3 . 1 1  7  7 ASP N N 15  4.13 . . . . . . . . 26516 1 
       4 . 1 1  9  9 GLY N N 15 12.77 . . . . . . . . 26516 1 
       5 . 1 1 10 10 TYR N N 15  8.94 . . . . . . . . 26516 1 
       6 . 1 1 11 11 GLU N N 15 10.63 . . . . . . . . 26516 1 
       7 . 1 1 15 15 GLN N N 15  6.26 . . . . . . . . 26516 1 
       8 . 1 1 17 17 LEU N N 15 11.11 . . . . . . . . 26516 1 
       9 . 1 1 18 18 VAL N N 15 11.17 . . . . . . . . 26516 1 
      10 . 1 1 19 19 PHE N N 15 11.99 . . . . . . . . 26516 1 
      11 . 1 1 20 20 PHE N N 15 12.41 . . . . . . . . 26516 1 
      12 . 1 1 21 21 ALA N N 15 10.43 . . . . . . . . 26516 1 
      13 . 1 1 22 22 GLU N N 15  7.34 . . . . . . . . 26516 1 
      14 . 1 1 24 24 VAL N N 15  8.18 . . . . . . . . 26516 1 
      15 . 1 1 28 28 LYS N N 15 12.47 . . . . . . . . 26516 1 
      16 . 1 1 31 31 ILE N N 15  7.38 . . . . . . . . 26516 1 
      17 . 1 1 32 32 ILE N N 15  8.97 . . . . . . . . 26516 1 
      18 . 1 1 33 33 GLY N N 15 11.49 . . . . . . . . 26516 1 
      19 . 1 1 34 34 LEU N N 15  6.88 . . . . . . . . 26516 1 
      20 . 1 1 35 35 MET N N 15  7.20 . . . . . . . . 26516 1 
      21 . 1 1 36 36 VAL N N 15  8.99 . . . . . . . . 26516 1 
      22 . 1 1 37 37 GLY N N 15  7.03 . . . . . . . . 26516 1 
      23 . 1 1 39 39 VAL N N 15  2.82 . . . . . . . . 26516 1 

   stop_

save_