data_6558

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

save_entry_information
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information
   _Entry.ID                             6558
   _Entry.Title                         
;
Structure of the FBP11WW1 domain
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2005-03-18
   _Entry.Accession_date                 2005-03-31
   _Entry.Last_release_date              2005-08-22
   _Entry.Original_release_date          2005-08-22
   _Entry.Origination                    author
   _Entry.NMR_STAR_version               3.1.1.61
   _Entry.Original_NMR_STAR_version      2.1
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    .
   _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 J. Pires        . R. . 6558 
      2 C. Parthier     . .  . 6558 
      3 R. Aido-Machado . .  . 6558 
      4 U. Wiedemann    . .  . 6558 
      5 L. Otte         . .  . 6558 
      6 G. Boehm        . .  . 6558 
      7 R. Rudolph      . .  . 6558 
      8 H. Oschkinat    . .  . 6558 

   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts 2 6558 

   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '1H chemical shifts'  395 6558 
      '13C chemical shifts' 129 6558 
      '15N chemical shifts'  44 6558 

   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 . . 2005-08-22 2005-03-18 original author . 6558 

   stop_

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

      BMRB 6559 'complexed to the peptide APPTPPPLPP' 6558 

   stop_

save_


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

save_entry_citation
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 entry_citation
   _Citation.Entry_ID                     6558
   _Citation.ID                           1
   _Citation.Class                       'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.DOI                          .
   _Citation.PubMed_ID                    15811376
   _Citation.Full_citation                .
   _Citation.Title                       'Structural basis for APPTPPPLPP peptide recognition by the FBP11WW1 domain'
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev              'J. Mol. Biol.'
   _Citation.Journal_name_full            .
   _Citation.Journal_volume               348
   _Citation.Journal_issue                2
   _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                   399
   _Citation.Page_last                    408
   _Citation.Year                         2005
   _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 J. Pires        . R. . 6558 1 
      2 C. Parthier     . .  . 6558 1 
      3 R. Aido-Machado . .  . 6558 1 
      4 U. Wiedemann    . .  . 6558 1 
      5 L. Otte         . .  . 6558 1 
      6 G. Boehm        . .  . 6558 1 
      7 R. Rudolph      . .  . 6558 1 
      8 H. Oschkinat    . .  . 6558 1 

   stop_

   loop_
      _Citation_keyword.Keyword
      _Citation_keyword.Entry_ID
      _Citation_keyword.Citation_ID

      'WW domain'                    6558 1 
      'Class II'                     6558 1 
      'Proline-rich peptides'        6558 1 
      'protein-protein interactions' 6558 1 

   stop_

save_


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

save_system_FBP11WW1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      system_FBP11WW1
   _Assembly.Entry_ID                          6558
   _Assembly.ID                                1
   _Assembly.Name                             'Formin-binding protein 3'
   _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                      'not present'
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Assembly_type.Type
      _Assembly_type.Entry_ID
      _Assembly_type.Assembly_ID

      monomer 6558 1 

   stop_

   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 'Formin-binding protein 3' 1 $FBP11WW1 . . . native . . . . . 6558 1 

   stop_

   loop_
      _Assembly_db_link.Author_supplied
      _Assembly_db_link.Database_code
      _Assembly_db_link.Accession_code
      _Assembly_db_link.Entry_mol_code
      _Assembly_db_link.Entry_mol_name
      _Assembly_db_link.Entry_experimental_method
      _Assembly_db_link.Entry_structure_resolution
      _Assembly_db_link.Entry_relation_type
      _Assembly_db_link.Entry_details
      _Assembly_db_link.Entry_ID
      _Assembly_db_link.Assembly_ID

      . PDB 1YWJ . . . . . . 6558 1 

   stop_

   loop_
      _Assembly_common_name.Name
      _Assembly_common_name.Type
      _Assembly_common_name.Entry_ID
      _Assembly_common_name.Assembly_ID

      'Formin-binding protein 3' system       6558 1 
       FBP11WW1                  abbreviation 6558 1 

   stop_

save_


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

save_FBP11WW1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      FBP11WW1
   _Entity.Entry_ID                          6558
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                             'Formin-binding protein 3'
   _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      
;
GSRRASVGSAKSMWTEHKSP
DGRTYYYNTETKQSTWEKPD
D
;
   _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                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                41
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      .
   _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        2015-01-28

   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         6721 .  FBP11_WW1                                                                                                                        . . . . .  68.29  30 100.00 100.00 6.18e-11 . . . . 6558 1 
       2 no PDB  1YWI          . "Structure Of The Fbp11ww1 Domain Complexed To The Peptide Apptppplpp"                                                            . . . . . 100.00  41 100.00 100.00 1.95e-20 . . . . 6558 1 
       3 no PDB  1YWJ          . "Structure Of The Fbp11ww1 Domain"                                                                                                . . . . . 100.00  41 100.00 100.00 1.95e-20 . . . . 6558 1 
       4 no PDB  1ZR7          . "Solution Structure Of The First Ww Domain Of Fbp11"                                                                              . . . . .  68.29  30 100.00 100.00 6.18e-11 . . . . 6558 1 
       5 no PDB  2DYF          . "Solution Structure Of The First Ww Domain Of Fbp11  HYPA (Fbp11 Ww1) Complexed With A Pl (Pplp) Motif Peptide Ligand"            . . . . .  68.29  30 100.00 100.00 6.18e-11 . . . . 6558 1 
       6 no DBJ  BAB15016      . "unnamed protein product [Homo sapiens]"                                                                                          . . . . .  78.05 323 100.00 100.00 7.76e-14 . . . . 6558 1 
       7 no GB   AAB93495      . "Fas-ligand associated factor 1 [Homo sapiens]"                                                                                   . . . . .  78.05 349 100.00 100.00 1.48e-13 . . . . 6558 1 
       8 no GB   AAC27501      . "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]"                                                                        . . . . .  78.05 423 100.00 100.00 1.96e-13 . . . . 6558 1 
       9 no GB   AAC27502      . "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]"                                                                        . . . . .  78.05 167 100.00 100.00 8.00e-14 . . . . 6558 1 
      10 no GB   AAC27506      . "huntingtin-interacting protein HYPA/FBP11 [Homo sapiens]"                                                                        . . . . .  78.05 452 100.00 100.00 2.79e-13 . . . . 6558 1 
      11 no GB   AAH11788      . "PRPF40A protein, partial [Homo sapiens]"                                                                                         . . . . .  78.05 411 100.00 100.00 1.90e-13 . . . . 6558 1 
      12 no REF  NP_001231502  . "pre-mRNA-processing factor 40 homolog A [Sus scrofa]"                                                                            . . . . .  78.05 957 100.00 100.00 4.92e-13 . . . . 6558 1 
      13 no REF  NP_060362     . "pre-mRNA-processing factor 40 homolog A [Homo sapiens]"                                                                          . . . . .  78.05 930 100.00 100.00 4.54e-13 . . . . 6558 1 
      14 no REF  XP_001916024  . "PREDICTED: pre-mRNA-processing factor 40 homolog A isoformX1 [Equus caballus]"                                                   . . . . .  78.05 994 100.00 100.00 5.01e-13 . . . . 6558 1 
      15 no REF  XP_002685399  . "PREDICTED: pre-mRNA-processing factor 40 homolog A isoform X13 [Bos taurus]"                                                     . . . . .  78.05 929 100.00 100.00 5.14e-13 . . . . 6558 1 
      16 no REF  XP_002749482  . "PREDICTED: pre-mRNA-processing factor 40 homolog A isoform X2 [Callithrix jacchus]"                                              . . . . .  78.05 994 100.00 100.00 4.42e-13 . . . . 6558 1 
      17 no SP   O75400        . "RecName: Full=Pre-mRNA-processing factor 40 homolog A; AltName: Full=Fas ligand-associated factor 1; AltName: Full=Formin-bindi" . . . . .  78.05 957 100.00 100.00 5.32e-13 . . . . 6558 1 
      18 no TPG  DAA32724      . "TPA: formin binding protein 3-like [Bos taurus]"                                                                                 . . . . .  78.05 929 100.00 100.00 5.14e-13 . . . . 6558 1 

   stop_

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

      'Formin-binding protein 3' common       6558 1 
       FBP11WW1                  abbreviation 6558 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  4 GLY . 6558 1 
       2  5 SER . 6558 1 
       3  6 ARG . 6558 1 
       4  7 ARG . 6558 1 
       5  8 ALA . 6558 1 
       6  9 SER . 6558 1 
       7 10 VAL . 6558 1 
       8 11 GLY . 6558 1 
       9 12 SER . 6558 1 
      10 13 ALA . 6558 1 
      11 14 LYS . 6558 1 
      12 15 SER . 6558 1 
      13 16 MET . 6558 1 
      14 17 TRP . 6558 1 
      15 18 THR . 6558 1 
      16 19 GLU . 6558 1 
      17 20 HIS . 6558 1 
      18 21 LYS . 6558 1 
      19 22 SER . 6558 1 
      20 23 PRO . 6558 1 
      21 24 ASP . 6558 1 
      22 25 GLY . 6558 1 
      23 26 ARG . 6558 1 
      24 27 THR . 6558 1 
      25 28 TYR . 6558 1 
      26 29 TYR . 6558 1 
      27 30 TYR . 6558 1 
      28 31 ASN . 6558 1 
      29 32 THR . 6558 1 
      30 33 GLU . 6558 1 
      31 34 THR . 6558 1 
      32 35 LYS . 6558 1 
      33 36 GLN . 6558 1 
      34 37 SER . 6558 1 
      35 38 THR . 6558 1 
      36 39 TRP . 6558 1 
      37 40 GLU . 6558 1 
      38 41 LYS . 6558 1 
      39 42 PRO . 6558 1 
      40 43 ASP . 6558 1 
      41 44 ASP . 6558 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

      . GLY  1  1 6558 1 
      . SER  2  2 6558 1 
      . ARG  3  3 6558 1 
      . ARG  4  4 6558 1 
      . ALA  5  5 6558 1 
      . SER  6  6 6558 1 
      . VAL  7  7 6558 1 
      . GLY  8  8 6558 1 
      . SER  9  9 6558 1 
      . ALA 10 10 6558 1 
      . LYS 11 11 6558 1 
      . SER 12 12 6558 1 
      . MET 13 13 6558 1 
      . TRP 14 14 6558 1 
      . THR 15 15 6558 1 
      . GLU 16 16 6558 1 
      . HIS 17 17 6558 1 
      . LYS 18 18 6558 1 
      . SER 19 19 6558 1 
      . PRO 20 20 6558 1 
      . ASP 21 21 6558 1 
      . GLY 22 22 6558 1 
      . ARG 23 23 6558 1 
      . THR 24 24 6558 1 
      . TYR 25 25 6558 1 
      . TYR 26 26 6558 1 
      . TYR 27 27 6558 1 
      . ASN 28 28 6558 1 
      . THR 29 29 6558 1 
      . GLU 30 30 6558 1 
      . THR 31 31 6558 1 
      . LYS 32 32 6558 1 
      . GLN 33 33 6558 1 
      . SER 34 34 6558 1 
      . THR 35 35 6558 1 
      . TRP 36 36 6558 1 
      . GLU 37 37 6558 1 
      . LYS 38 38 6558 1 
      . PRO 39 39 6558 1 
      . ASP 40 40 6558 1 
      . ASP 41 41 6558 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       6558
   _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 $FBP11WW1 . 9606 . . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 6558 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       6558
   _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 $FBP11WW1 . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6558 1 

   stop_

save_


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

save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         6558
   _Sample.ID                               1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _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 'Formin-binding protein 3' '[U-15N; U-13C]' . . 1 $FBP11WW1 . .   1.8 . . mM . . . . 6558 1 
      2 'phosphate buffer'          .               . .  .  .        . .  10   . . mM . . . . 6558 1 
      3  Nacl                       .               . .  .  .        . . 100   . . mM . . . . 6558 1 
      4  DTT                        .               . .  .  .        . .   0.1 . . mM . . . . 6558 1 
      5  EDTA                       .               . .  .  .        . .   0.1 . . mM . . . . 6558 1 
      6  H2O                        .               . .  .  .        . .  90   . . %  . . . . 6558 1 
      7  D2O                        .               . .  .  .        . .  10   . . %  . . . . 6558 1 

   stop_

save_


save_sample_2
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_2
   _Sample.Entry_ID                         6558
   _Sample.ID                               2
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _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 'Formin-binding protein 3' '[U-15N; U-13C]' . . 1 $FBP11WW1 . .   1.8 . . mM . . . . 6558 2 
      2 'phosphate buffer'          .               . .  .  .        . .  10   . . mM . . . . 6558 2 
      3  Nacl                       .               . .  .  .        . . 100   . . mM . . . . 6558 2 
      4  DTT                        .               . .  .  .        . .   0.1 . . mM . . . . 6558 2 
      5  EDTA                       .               . .  .  .        . .   0.1 . . mM . . . . 6558 2 
      6  D2O                        .               . .  .  .        . . 100   . . %  . . . . 6558 2 

   stop_

save_


save_sample_3
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_3
   _Sample.Entry_ID                         6558
   _Sample.ID                               3
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _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 'Formin-binding protein 3' [U-15N] . . 1 $FBP11WW1 . .   1.8 . . mM . . . . 6558 3 
      2 'phosphate buffer'         .       . .  .  .        . .  10   . . mM . . . . 6558 3 
      3  Nacl                      .       . .  .  .        . . 100   . . mM . . . . 6558 3 
      4  DTT                       .       . .  .  .        . .   0.1 . . mM . . . . 6558 3 
      5  EDTA                      .       . .  .  .        . .   0.1 . . mM . . . . 6558 3 
      6  H2O                       .       . .  .  .        . .  90   . . %  . . . . 6558 3 
      7  D2O                       .       . .  .  .        . .  10   . . %  . . . . 6558 3 

   stop_

save_


save_sample_4
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_4
   _Sample.Entry_ID                         6558
   _Sample.ID                               4
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          .
   _Sample.Solvent_system                   .
   _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 'Formin-binding protein 3' . . . 1 $FBP11WW1 . .   1.8 . . mM . . . . 6558 4 
      2 'phosphate buffer'         . . .  .  .        . .  10   . . mM . . . . 6558 4 
      3  Nacl                      . . .  .  .        . . 100   . . mM . . . . 6558 4 
      4  DTT                       . . .  .  .        . .   0.1 . . mM . . . . 6558 4 
      5  EDTA                      . . .  .  .        . .   0.1 . . mM . . . . 6558 4 
      6  H2O                       . . .  .  .        . .  90   . . %  . . . . 6558 4 
      7  D2O                       . . .  .  .        . .  10   . . %  . . . . 6558 4 

   stop_

save_


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

save_sample_cond_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_cond_1
   _Sample_condition_list.Entry_ID       6558
   _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

       pH                6.0 . pH  6558 1 
       temperature     298   . K   6558 1 
      'ionic strength' 100   . mM  6558 1 
       pressure          1   . atm 6558 1 

   stop_

save_


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

save_CNS
   _Software.Sf_category    software
   _Software.Sf_framecode   CNS
   _Software.Entry_ID       6558
   _Software.ID             1
   _Software.Name           CNS
   _Software.Version        1.1
   _Software.Details        .

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      refinement 6558 1 

   stop_

save_


save_XWINNMR
   _Software.Sf_category    software
   _Software.Sf_framecode   XWINNMR
   _Software.Entry_ID       6558
   _Software.ID             2
   _Software.Name           XWINNMR
   _Software.Version        3.2
   _Software.Details       'Bruker AG'

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'collection, processing' 6558 2 

   stop_

save_


save_Sparky
   _Software.Sf_category    software
   _Software.Sf_framecode   Sparky
   _Software.Entry_ID       6558
   _Software.ID             3
   _Software.Name           Sparky
   _Software.Version        3.1
   _Software.Details       
;
Goddard, T.D., Keneller, D.G., 
University of California San Francisco.
;

   loop_
      _Task.Task
      _Task.Entry_ID
      _Task.Software_ID

      'data analysis' 6558 3 

   stop_

save_


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

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

save_NMR_spectrometer
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer
   _NMR_spectrometer.Entry_ID         6558
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            DRX
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600

save_


save_spectrometer_list
   _NMR_spectrometer_list.Sf_category    NMR_spectrometer_list
   _NMR_spectrometer_list.Sf_framecode   spectrometer_list
   _NMR_spectrometer_list.Entry_ID       6558
   _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 NMR_spectrometer Bruker DRX . 600 . . . 6558 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       6558
   _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  triple-resonance        . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6558 1 
      2 '3D 13C-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6558 1 
      3 '3D 15N-separated NOESY' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6558 1 
      4 '2D NOESY'               . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6558 1 
      5 '2D TOCSY'               . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 6558 1 

   stop_

save_


save_NMR_spec_expt__0_1
   _NMR_spec_expt.Sf_category                     NMR_spectrometer_expt
   _NMR_spec_expt.Sf_framecode                    NMR_spec_expt__0_1
   _NMR_spec_expt.Entry_ID                        6558
   _NMR_spec_expt.ID                              1
   _NMR_spec_expt.Name                            triple-resonance
   _NMR_spec_expt.Type                            .
   _NMR_spec_expt.Sample_volume                   .
   _NMR_spec_expt.Sample_volume_units             .
   _NMR_spec_expt.NMR_tube_type                   .
   _NMR_spec_expt.Sample_spinning_rate            .
   _NMR_spec_expt.Sample_angle                    .
   _NMR_spec_expt.NMR_spectrometer_ID             .
   _NMR_spec_expt.NMR_spectrometer_label          .
   _NMR_spec_expt.NMR_spectrometer_probe_ID       .
   _NMR_spec_expt.NMR_spectrometer_probe_label    .
   _NMR_spec_expt.Carrier_freq_switch_time        .
   _NMR_spec_expt.Software_ID                     .
   _NMR_spec_expt.Software_label                  .
   _NMR_spec_expt.Method_ID                       .
   _NMR_spec_expt.Method_label                    .
   _NMR_spec_expt.Pulse_seq_accession_BMRB_code   .
   _NMR_spec_expt.Details                         .

save_


save_NMR_spec_expt__0_2
   _NMR_spec_expt.Sf_category                     NMR_spectrometer_expt
   _NMR_spec_expt.Sf_framecode                    NMR_spec_expt__0_2
   _NMR_spec_expt.Entry_ID                        6558
   _NMR_spec_expt.ID                              2
   _NMR_spec_expt.Name                           '3D 13C-separated NOESY'
   _NMR_spec_expt.Type                            .
   _NMR_spec_expt.Sample_volume                   .
   _NMR_spec_expt.Sample_volume_units             .
   _NMR_spec_expt.NMR_tube_type                   .
   _NMR_spec_expt.Sample_spinning_rate            .
   _NMR_spec_expt.Sample_angle                    .
   _NMR_spec_expt.NMR_spectrometer_ID             .
   _NMR_spec_expt.NMR_spectrometer_label          .
   _NMR_spec_expt.NMR_spectrometer_probe_ID       .
   _NMR_spec_expt.NMR_spectrometer_probe_label    .
   _NMR_spec_expt.Carrier_freq_switch_time        .
   _NMR_spec_expt.Software_ID                     .
   _NMR_spec_expt.Software_label                  .
   _NMR_spec_expt.Method_ID                       .
   _NMR_spec_expt.Method_label                    .
   _NMR_spec_expt.Pulse_seq_accession_BMRB_code   .
   _NMR_spec_expt.Details                         .

save_


save_NMR_spec_expt__0_3
   _NMR_spec_expt.Sf_category                     NMR_spectrometer_expt
   _NMR_spec_expt.Sf_framecode                    NMR_spec_expt__0_3
   _NMR_spec_expt.Entry_ID                        6558
   _NMR_spec_expt.ID                              3
   _NMR_spec_expt.Name                           '3D 15N-separated NOESY'
   _NMR_spec_expt.Type                            .
   _NMR_spec_expt.Sample_volume                   .
   _NMR_spec_expt.Sample_volume_units             .
   _NMR_spec_expt.NMR_tube_type                   .
   _NMR_spec_expt.Sample_spinning_rate            .
   _NMR_spec_expt.Sample_angle                    .
   _NMR_spec_expt.NMR_spectrometer_ID             .
   _NMR_spec_expt.NMR_spectrometer_label          .
   _NMR_spec_expt.NMR_spectrometer_probe_ID       .
   _NMR_spec_expt.NMR_spectrometer_probe_label    .
   _NMR_spec_expt.Carrier_freq_switch_time        .
   _NMR_spec_expt.Software_ID                     .
   _NMR_spec_expt.Software_label                  .
   _NMR_spec_expt.Method_ID                       .
   _NMR_spec_expt.Method_label                    .
   _NMR_spec_expt.Pulse_seq_accession_BMRB_code   .
   _NMR_spec_expt.Details                         .

save_


save_NMR_spec_expt__0_4
   _NMR_spec_expt.Sf_category                     NMR_spectrometer_expt
   _NMR_spec_expt.Sf_framecode                    NMR_spec_expt__0_4
   _NMR_spec_expt.Entry_ID                        6558
   _NMR_spec_expt.ID                              4
   _NMR_spec_expt.Name                           '2D NOESY'
   _NMR_spec_expt.Type                            .
   _NMR_spec_expt.Sample_volume                   .
   _NMR_spec_expt.Sample_volume_units             .
   _NMR_spec_expt.NMR_tube_type                   .
   _NMR_spec_expt.Sample_spinning_rate            .
   _NMR_spec_expt.Sample_angle                    .
   _NMR_spec_expt.NMR_spectrometer_ID             .
   _NMR_spec_expt.NMR_spectrometer_label          .
   _NMR_spec_expt.NMR_spectrometer_probe_ID       .
   _NMR_spec_expt.NMR_spectrometer_probe_label    .
   _NMR_spec_expt.Carrier_freq_switch_time        .
   _NMR_spec_expt.Software_ID                     .
   _NMR_spec_expt.Software_label                  .
   _NMR_spec_expt.Method_ID                       .
   _NMR_spec_expt.Method_label                    .
   _NMR_spec_expt.Pulse_seq_accession_BMRB_code   .
   _NMR_spec_expt.Details                         .

save_


save_NMR_spec_expt__0_5
   _NMR_spec_expt.Sf_category                     NMR_spectrometer_expt
   _NMR_spec_expt.Sf_framecode                    NMR_spec_expt__0_5
   _NMR_spec_expt.Entry_ID                        6558
   _NMR_spec_expt.ID                              5
   _NMR_spec_expt.Name                           '2D TOCSY'
   _NMR_spec_expt.Type                            .
   _NMR_spec_expt.Sample_volume                   .
   _NMR_spec_expt.Sample_volume_units             .
   _NMR_spec_expt.NMR_tube_type                   .
   _NMR_spec_expt.Sample_spinning_rate            .
   _NMR_spec_expt.Sample_angle                    .
   _NMR_spec_expt.NMR_spectrometer_ID             .
   _NMR_spec_expt.NMR_spectrometer_label          .
   _NMR_spec_expt.NMR_spectrometer_probe_ID       .
   _NMR_spec_expt.NMR_spectrometer_probe_label    .
   _NMR_spec_expt.Carrier_freq_switch_time        .
   _NMR_spec_expt.Software_ID                     .
   _NMR_spec_expt.Software_label                  .
   _NMR_spec_expt.Method_ID                       .
   _NMR_spec_expt.Method_label                    .
   _NMR_spec_expt.Pulse_seq_accession_BMRB_code   .
   _NMR_spec_expt.Details                         .

save_


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

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

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

save_chemical_shift_reference
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chemical_shift_reference
   _Chem_shift_reference.Entry_ID       6558
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Details        .

   loop_
      _Chem_shift_ref.Atom_type
      _Chem_shift_ref.Atom_isotope_number
      _Chem_shift_ref.Mol_common_name
      _Chem_shift_ref.Atom_group
      _Chem_shift_ref.Concentration_val
      _Chem_shift_ref.Concentration_units
      _Chem_shift_ref.Solvent
      _Chem_shift_ref.Rank
      _Chem_shift_ref.Chem_shift_units
      _Chem_shift_ref.Chem_shift_val
      _Chem_shift_ref.Ref_method
      _Chem_shift_ref.Ref_type
      _Chem_shift_ref.Indirect_shift_ratio
      _Chem_shift_ref.External_ref_loc
      _Chem_shift_ref.External_ref_sample_geometry
      _Chem_shift_ref.External_ref_axis
      _Chem_shift_ref.Indirect_shift_ratio_cit_ID
      _Chem_shift_ref.Indirect_shift_ratio_cit_label
      _Chem_shift_ref.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Correction_val_cit_ID
      _Chem_shift_ref.Correction_val_cit_label
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      H  1 . . . . . . ppm . . . . . . . . . . . . . 6558 1 
      C 13 . . . . . . ppm . . . . . . . . . . . . . 6558 1 
      N 15 . . . . . . ppm . . . . . . . . . . . . . 6558 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_chemical_shift_set_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  chemical_shift_set_1
   _Assigned_chem_shift_list.Entry_ID                      6558
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details                       .
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      . . 3 $sample_3 . 6558 1 

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

        1 . 1 1  1  1 GLY HA2  H  1   3.904 0.0 . . . . . . . . . . 6558 1 
        2 . 1 1  2  2 SER H    H  1   8.665 0.0 . . . . . . . . . . 6558 1 
        3 . 1 1  2  2 SER N    N 15 115.890 0.0 . . . . . . . . . . 6558 1 
        4 . 1 1  2  2 SER HA   H  1   4.507 0.0 . . . . . . . . . . 6558 1 
        5 . 1 1  2  2 SER HB2  H  1   3.858 0.0 . . . . . . . . . . 6558 1 
        6 . 1 1  3  3 ARG HE   H  1   7.164 0.0 . . . . . . . . . . 6558 1 
        7 . 1 1  3  3 ARG H    H  1   8.531 0.0 . . . . . . . . . . 6558 1 
        8 . 1 1  3  3 ARG N    N 15 123.495 0.0 . . . . . . . . . . 6558 1 
        9 . 1 1  3  3 ARG NE   N 15 134.337 0.0 . . . . . . . . . . 6558 1 
       10 . 1 1  3  3 ARG HA   H  1   4.343 0.0 . . . . . . . . . . 6558 1 
       11 . 1 1  3  3 ARG HB2  H  1   1.839 0.0 . . . . . . . . . . 6558 1 
       12 . 1 1  3  3 ARG HB3  H  1   1.772 0.0 . . . . . . . . . . 6558 1 
       13 . 1 1  3  3 ARG HD2  H  1   3.191 0.0 . . . . . . . . . . 6558 1 
       14 . 1 1  3  3 ARG HG2  H  1   1.630 0.0 . . . . . . . . . . 6558 1 
       15 . 1 1  4  4 ARG HE   H  1   7.164 0.0 . . . . . . . . . . 6558 1 
       16 . 1 1  4  4 ARG H    H  1   8.432 0.0 . . . . . . . . . . 6558 1 
       17 . 1 1  4  4 ARG N    N 15 123.215 0.0 . . . . . . . . . . 6558 1 
       18 . 1 1  4  4 ARG NE   N 15 134.337 0.0 . . . . . . . . . . 6558 1 
       19 . 1 1  4  4 ARG HA   H  1   4.309 0.0 . . . . . . . . . . 6558 1 
       20 . 1 1  4  4 ARG HB2  H  1   1.829 0.0 . . . . . . . . . . 6558 1 
       21 . 1 1  4  4 ARG HB3  H  1   1.749 0.0 . . . . . . . . . . 6558 1 
       22 . 1 1  4  4 ARG HD2  H  1   3.187 0.0 . . . . . . . . . . 6558 1 
       23 . 1 1  4  4 ARG HG2  H  1   1.631 0.0 . . . . . . . . . . 6558 1 
       24 . 1 1  5  5 ALA H    H  1   8.392 0.0 . . . . . . . . . . 6558 1 
       25 . 1 1  5  5 ALA N    N 15 125.754 0.0 . . . . . . . . . . 6558 1 
       26 . 1 1  5  5 ALA HA   H  1   4.316 0.0 . . . . . . . . . . 6558 1 
       27 . 1 1  5  5 ALA HB1  H  1   1.388 0.0 . . . . . . . . . . 6558 1 
       28 . 1 1  5  5 ALA HB2  H  1   1.388 0.0 . . . . . . . . . . 6558 1 
       29 . 1 1  5  5 ALA HB3  H  1   1.388 0.0 . . . . . . . . . . 6558 1 
       30 . 1 1  6  6 SER H    H  1   8.330 0.0 . . . . . . . . . . 6558 1 
       31 . 1 1  6  6 SER N    N 15 115.641 0.0 . . . . . . . . . . 6558 1 
       32 . 1 1  6  6 SER HA   H  1   4.463 0.0 . . . . . . . . . . 6558 1 
       33 . 1 1  6  6 SER HB2  H  1   3.865 0.0 . . . . . . . . . . 6558 1 
       34 . 1 1  7  7 VAL H    H  1   8.203 0.0 . . . . . . . . . . 6558 1 
       35 . 1 1  7  7 VAL N    N 15 121.791 0.0 . . . . . . . . . . 6558 1 
       36 . 1 1  7  7 VAL HA   H  1   4.154 0.0 . . . . . . . . . . 6558 1 
       37 . 1 1  7  7 VAL HB   H  1   2.103 0.0 . . . . . . . . . . 6558 1 
       38 . 1 1  7  7 VAL HG11 H  1   0.940 0.0 . . . . . . . . . . 6558 1 
       39 . 1 1  7  7 VAL HG12 H  1   0.940 0.0 . . . . . . . . . . 6558 1 
       40 . 1 1  7  7 VAL HG13 H  1   0.940 0.0 . . . . . . . . . . 6558 1 
       41 . 1 1  8  8 GLY H    H  1   8.477 0.0 . . . . . . . . . . 6558 1 
       42 . 1 1  8  8 GLY N    N 15 112.501 0.0 . . . . . . . . . . 6558 1 
       43 . 1 1  8  8 GLY HA2  H  1   3.988 0.0 . . . . . . . . . . 6558 1 
       44 . 1 1  9  9 SER H    H  1   8.214 0.0 . . . . . . . . . . 6558 1 
       45 . 1 1  9  9 SER N    N 15 115.866 0.0 . . . . . . . . . . 6558 1 
       46 . 1 1  9  9 SER HA   H  1   4.458 0.0 . . . . . . . . . . 6558 1 
       47 . 1 1  9  9 SER HB2  H  1   3.867 0.0 . . . . . . . . . . 6558 1 
       48 . 1 1 10 10 ALA H    H  1   8.408 0.0 . . . . . . . . . . 6558 1 
       49 . 1 1 10 10 ALA N    N 15 126.042 0.0 . . . . . . . . . . 6558 1 
       50 . 1 1 10 10 ALA HA   H  1   4.323 0.0 . . . . . . . . . . 6558 1 
       51 . 1 1 10 10 ALA HB1  H  1   1.400 0.0 . . . . . . . . . . 6558 1 
       52 . 1 1 10 10 ALA HB2  H  1   1.400 0.0 . . . . . . . . . . 6558 1 
       53 . 1 1 10 10 ALA HB3  H  1   1.400 0.0 . . . . . . . . . . 6558 1 
       54 . 1 1 11 11 LYS H    H  1   8.245 0.0 . . . . . . . . . . 6558 1 
       55 . 1 1 11 11 LYS N    N 15 120.067 0.0 . . . . . . . . . . 6558 1 
       56 . 1 1 11 11 LYS HA   H  1   4.311 0.0 . . . . . . . . . . 6558 1 
       57 . 1 1 11 11 LYS HB2  H  1   1.847 0.0 . . . . . . . . . . 6558 1 
       58 . 1 1 11 11 LYS HB3  H  1   1.773 0.0 . . . . . . . . . . 6558 1 
       59 . 1 1 11 11 LYS HD2  H  1   1.666 0.0 . . . . . . . . . . 6558 1 
       60 . 1 1 11 11 LYS HE2  H  1   2.989 0.0 . . . . . . . . . . 6558 1 
       61 . 1 1 11 11 LYS HG2  H  1   1.442 0.0 . . . . . . . . . . 6558 1 
       62 . 1 1 12 12 SER H    H  1   8.222 0.0 . . . . . . . . . . 6558 1 
       63 . 1 1 12 12 SER N    N 15 115.917 0.0 . . . . . . . . . . 6558 1 
       64 . 1 1 12 12 SER HA   H  1   4.507 0.0 . . . . . . . . . . 6558 1 
       65 . 1 1 12 12 SER HB2  H  1   4.014 0.0 . . . . . . . . . . 6558 1 
       66 . 1 1 12 12 SER HB3  H  1   3.888 0.0 . . . . . . . . . . 6558 1 
       67 . 1 1 13 13 MET H    H  1   8.521 0.0 . . . . . . . . . . 6558 1 
       68 . 1 1 13 13 MET N    N 15 122.955 0.0 . . . . . . . . . . 6558 1 
       69 . 1 1 13 13 MET HA   H  1   4.505 0.0 . . . . . . . . . . 6558 1 
       70 . 1 1 13 13 MET HB2  H  1   2.021 0.0 . . . . . . . . . . 6558 1 
       71 . 1 1 13 13 MET HB3  H  1   1.823 0.0 . . . . . . . . . . 6558 1 
       72 . 1 1 13 13 MET HG2  H  1   2.509 0.0 . . . . . . . . . . 6558 1 
       73 . 1 1 13 13 MET HG3  H  1   2.360 0.0 . . . . . . . . . . 6558 1 
       74 . 1 1 13 13 MET HE1  H  1   1.998 0.0 . . . . . . . . . . 6558 1 
       75 . 1 1 13 13 MET HE2  H  1   1.998 0.0 . . . . . . . . . . 6558 1 
       76 . 1 1 13 13 MET HE3  H  1   1.998 0.0 . . . . . . . . . . 6558 1 
       77 . 1 1 14 14 TRP HE1  H  1  10.334 0.0 . . . . . . . . . . 6558 1 
       78 . 1 1 14 14 TRP H    H  1   8.130 0.0 . . . . . . . . . . 6558 1 
       79 . 1 1 14 14 TRP N    N 15 119.242 0.0 . . . . . . . . . . 6558 1 
       80 . 1 1 14 14 TRP NE1  N 15 129.811 0.0 . . . . . . . . . . 6558 1 
       81 . 1 1 14 14 TRP HA   H  1   5.178 0.0 . . . . . . . . . . 6558 1 
       82 . 1 1 14 14 TRP HB2  H  1   3.148 0.0 . . . . . . . . . . 6558 1 
       83 . 1 1 14 14 TRP HB3  H  1   3.044 0.0 . . . . . . . . . . 6558 1 
       84 . 1 1 14 14 TRP HD1  H  1   7.319 0.0 . . . . . . . . . . 6558 1 
       85 . 1 1 14 14 TRP HE3  H  1   7.323 0.0 . . . . . . . . . . 6558 1 
       86 . 1 1 14 14 TRP HH2  H  1   7.023 0.0 . . . . . . . . . . 6558 1 
       87 . 1 1 14 14 TRP HZ2  H  1   7.479 0.0 . . . . . . . . . . 6558 1 
       88 . 1 1 14 14 TRP HZ3  H  1   6.951 0.0 . . . . . . . . . . 6558 1 
       89 . 1 1 15 15 THR H    H  1   9.423 0.0 . . . . . . . . . . 6558 1 
       90 . 1 1 15 15 THR N    N 15 115.919 0.0 . . . . . . . . . . 6558 1 
       91 . 1 1 15 15 THR HA   H  1   4.800 0.0 . . . . . . . . . . 6558 1 
       92 . 1 1 15 15 THR HB   H  1   4.206 0.0 . . . . . . . . . . 6558 1 
       93 . 1 1 15 15 THR HG21 H  1   1.279 0.0 . . . . . . . . . . 6558 1 
       94 . 1 1 15 15 THR HG22 H  1   1.279 0.0 . . . . . . . . . . 6558 1 
       95 . 1 1 15 15 THR HG23 H  1   1.279 0.0 . . . . . . . . . . 6558 1 
       96 . 1 1 16 16 GLU H    H  1   8.676 0.0 . . . . . . . . . . 6558 1 
       97 . 1 1 16 16 GLU N    N 15 124.258 0.0 . . . . . . . . . . 6558 1 
       98 . 1 1 16 16 GLU HA   H  1   4.487 0.0 . . . . . . . . . . 6558 1 
       99 . 1 1 16 16 GLU HB2  H  1   1.801 0.0 . . . . . . . . . . 6558 1 
      100 . 1 1 16 16 GLU HG2  H  1   1.987 0.0 . . . . . . . . . . 6558 1 
      101 . 1 1 17 17 HIS H    H  1   8.588 0.0 . . . . . . . . . . 6558 1 
      102 . 1 1 17 17 HIS N    N 15 122.287 0.0 . . . . . . . . . . 6558 1 
      103 . 1 1 17 17 HIS HA   H  1   4.500 0.0 . . . . . . . . . . 6558 1 
      104 . 1 1 17 17 HIS HB2  H  1   2.614 0.0 . . . . . . . . . . 6558 1 
      105 . 1 1 17 17 HIS HB3  H  1   1.276 0.0 . . . . . . . . . . 6558 1 
      106 . 1 1 17 17 HIS HD2  H  1   6.713 0.0 . . . . . . . . . . 6558 1 
      107 . 1 1 17 17 HIS HE1  H  1   8.381 0.0 . . . . . . . . . . 6558 1 
      108 . 1 1 18 18 LYS H    H  1   8.325 0.0 . . . . . . . . . . 6558 1 
      109 . 1 1 18 18 LYS N    N 15 119.459 0.0 . . . . . . . . . . 6558 1 
      110 . 1 1 18 18 LYS HA   H  1   5.158 0.0 . . . . . . . . . . 6558 1 
      111 . 1 1 18 18 LYS HB2  H  1   1.649 0.0 . . . . . . . . . . 6558 1 
      112 . 1 1 18 18 LYS HD2  H  1   1.523 0.0 . . . . . . . . . . 6558 1 
      113 . 1 1 18 18 LYS HE2  H  1   2.904 0.0 . . . . . . . . . . 6558 1 
      114 . 1 1 18 18 LYS HG2  H  1   1.350 0.0 . . . . . . . . . . 6558 1 
      115 . 1 1 19 19 SER H    H  1   9.379 0.0 . . . . . . . . . . 6558 1 
      116 . 1 1 19 19 SER N    N 15 121.169 0.0 . . . . . . . . . . 6558 1 
      117 . 1 1 19 19 SER HB2  H  1   4.459 0.0 . . . . . . . . . . 6558 1 
      118 . 1 1 19 19 SER HB3  H  1   4.139 0.0 . . . . . . . . . . 6558 1 
      119 . 1 1 20 20 PRO HA   H  1   4.338 0.0 . . . . . . . . . . 6558 1 
      120 . 1 1 20 20 PRO HB2  H  1   2.337 0.0 . . . . . . . . . . 6558 1 
      121 . 1 1 20 20 PRO HB3  H  1   1.736 0.0 . . . . . . . . . . 6558 1 
      122 . 1 1 20 20 PRO HD2  H  1   3.635 0.0 . . . . . . . . . . 6558 1 
      123 . 1 1 20 20 PRO HD3  H  1   3.556 0.0 . . . . . . . . . . 6558 1 
      124 . 1 1 20 20 PRO HG2  H  1   1.868 0.0 . . . . . . . . . . 6558 1 
      125 . 1 1 21 21 ASP H    H  1   7.850 0.0 . . . . . . . . . . 6558 1 
      126 . 1 1 21 21 ASP N    N 15 112.503 0.0 . . . . . . . . . . 6558 1 
      127 . 1 1 21 21 ASP HA   H  1   4.630 0.0 . . . . . . . . . . 6558 1 
      128 . 1 1 21 21 ASP HB2  H  1   2.947 0.0 . . . . . . . . . . 6558 1 
      129 . 1 1 21 21 ASP HB3  H  1   2.702 0.0 . . . . . . . . . . 6558 1 
      130 . 1 1 22 22 GLY H    H  1   8.343 0.0 . . . . . . . . . . 6558 1 
      131 . 1 1 22 22 GLY N    N 15 108.448 0.0 . . . . . . . . . . 6558 1 
      132 . 1 1 22 22 GLY HA2  H  1   4.324 0.0 . . . . . . . . . . 6558 1 
      133 . 1 1 22 22 GLY HA3  H  1   3.634 0.0 . . . . . . . . . . 6558 1 
      134 . 1 1 23 23 ARG H    H  1   7.752 0.0 . . . . . . . . . . 6558 1 
      135 . 1 1 23 23 ARG N    N 15 121.318 0.0 . . . . . . . . . . 6558 1 
      136 . 1 1 23 23 ARG HA   H  1   4.496 0.0 . . . . . . . . . . 6558 1 
      137 . 1 1 23 23 ARG HB2  H  1   2.010 0.0 . . . . . . . . . . 6558 1 
      138 . 1 1 23 23 ARG HD2  H  1   2.795 0.0 . . . . . . . . . . 6558 1 
      139 . 1 1 23 23 ARG HG2  H  1   1.653 0.0 . . . . . . . . . . 6558 1 
      140 . 1 1 23 23 ARG HG3  H  1   1.590 0.0 . . . . . . . . . . 6558 1 
      141 . 1 1 24 24 THR H    H  1   8.769 0.0 . . . . . . . . . . 6558 1 
      142 . 1 1 24 24 THR N    N 15 120.929 0.0 . . . . . . . . . . 6558 1 
      143 . 1 1 24 24 THR HA   H  1   4.886 0.0 . . . . . . . . . . 6558 1 
      144 . 1 1 24 24 THR HB   H  1   3.982 0.0 . . . . . . . . . . 6558 1 
      145 . 1 1 24 24 THR HG21 H  1   0.884 0.0 . . . . . . . . . . 6558 1 
      146 . 1 1 24 24 THR HG22 H  1   0.884 0.0 . . . . . . . . . . 6558 1 
      147 . 1 1 24 24 THR HG23 H  1   0.884 0.0 . . . . . . . . . . 6558 1 
      148 . 1 1 25 25 TYR H    H  1   8.695 0.0 . . . . . . . . . . 6558 1 
      149 . 1 1 25 25 TYR N    N 15 122.537 0.0 . . . . . . . . . . 6558 1 
      150 . 1 1 25 25 TYR HA   H  1   4.824 0.0 . . . . . . . . . . 6558 1 
      151 . 1 1 25 25 TYR HB2  H  1   2.402 0.0 . . . . . . . . . . 6558 1 
      152 . 1 1 25 25 TYR HD1  H  1   6.750 0.0 . . . . . . . . . . 6558 1 
      153 . 1 1 25 25 TYR HE1  H  1   6.372 0.0 . . . . . . . . . . 6558 1 
      154 . 1 1 26 26 TYR H    H  1   8.965 0.0 . . . . . . . . . . 6558 1 
      155 . 1 1 26 26 TYR N    N 15 118.514 0.0 . . . . . . . . . . 6558 1 
      156 . 1 1 26 26 TYR HA   H  1   5.291 0.0 . . . . . . . . . . 6558 1 
      157 . 1 1 26 26 TYR HB2  H  1   2.846 0.0 . . . . . . . . . . 6558 1 
      158 . 1 1 26 26 TYR HB3  H  1   2.671 0.0 . . . . . . . . . . 6558 1 
      159 . 1 1 26 26 TYR HD1  H  1   6.794 0.0 . . . . . . . . . . 6558 1 
      160 . 1 1 26 26 TYR HE1  H  1   6.668 0.0 . . . . . . . . . . 6558 1 
      161 . 1 1 27 27 TYR H    H  1   9.402 0.0 . . . . . . . . . . 6558 1 
      162 . 1 1 27 27 TYR N    N 15 123.917 0.0 . . . . . . . . . . 6558 1 
      163 . 1 1 27 27 TYR HA   H  1   5.574 0.0 . . . . . . . . . . 6558 1 
      164 . 1 1 27 27 TYR HB2  H  1   2.678 0.0 . . . . . . . . . . 6558 1 
      165 . 1 1 27 27 TYR HD1  H  1   6.928 0.0 . . . . . . . . . . 6558 1 
      166 . 1 1 27 27 TYR HE1  H  1   6.590 0.0 . . . . . . . . . . 6558 1 
      167 . 1 1 28 28 ASN H    H  1   8.205 0.0 . . . . . . . . . . 6558 1 
      168 . 1 1 28 28 ASN N    N 15 130.256 0.0 . . . . . . . . . . 6558 1 
      169 . 1 1 28 28 ASN ND2  N 15 111.696 0.0 . . . . . . . . . . 6558 1 
      170 . 1 1 28 28 ASN HA   H  1   4.418 0.0 . . . . . . . . . . 6558 1 
      171 . 1 1 28 28 ASN HB2  H  1   2.275 0.0 . . . . . . . . . . 6558 1 
      172 . 1 1 28 28 ASN HB3  H  1   0.101 0.0 . . . . . . . . . . 6558 1 
      173 . 1 1 28 28 ASN HD21 H  1   6.662 0.0 . . . . . . . . . . 6558 1 
      174 . 1 1 29 29 THR H    H  1   8.354 0.0 . . . . . . . . . . 6558 1 
      175 . 1 1 29 29 THR N    N 15 116.846 0.0 . . . . . . . . . . 6558 1 
      176 . 1 1 29 29 THR HA   H  1   3.726 0.0 . . . . . . . . . . 6558 1 
      177 . 1 1 29 29 THR HB   H  1   4.299 0.0 . . . . . . . . . . 6558 1 
      178 . 1 1 29 29 THR HG21 H  1   1.385 0.0 . . . . . . . . . . 6558 1 
      179 . 1 1 29 29 THR HG22 H  1   1.385 0.0 . . . . . . . . . . 6558 1 
      180 . 1 1 29 29 THR HG23 H  1   1.385 0.0 . . . . . . . . . . 6558 1 
      181 . 1 1 30 30 GLU H    H  1   8.155 0.0 . . . . . . . . . . 6558 1 
      182 . 1 1 30 30 GLU N    N 15 120.709 0.0 . . . . . . . . . . 6558 1 
      183 . 1 1 30 30 GLU HA   H  1   4.277 0.0 . . . . . . . . . . 6558 1 
      184 . 1 1 30 30 GLU HB2  H  1   2.054 0.0 . . . . . . . . . . 6558 1 
      185 . 1 1 30 30 GLU HG2  H  1   2.284 0.0 . . . . . . . . . . 6558 1 
      186 . 1 1 30 30 GLU HG3  H  1   2.181 0.0 . . . . . . . . . . 6558 1 
      187 . 1 1 31 31 THR H    H  1   7.775 0.0 . . . . . . . . . . 6558 1 
      188 . 1 1 31 31 THR N    N 15 108.999 0.0 . . . . . . . . . . 6558 1 
      189 . 1 1 31 31 THR HA   H  1   4.103 0.0 . . . . . . . . . . 6558 1 
      190 . 1 1 31 31 THR HB   H  1   4.235 0.0 . . . . . . . . . . 6558 1 
      191 . 1 1 31 31 THR HG21 H  1   0.964 0.0 . . . . . . . . . . 6558 1 
      192 . 1 1 31 31 THR HG22 H  1   0.964 0.0 . . . . . . . . . . 6558 1 
      193 . 1 1 31 31 THR HG23 H  1   0.964 0.0 . . . . . . . . . . 6558 1 
      194 . 1 1 32 32 LYS H    H  1   7.967 0.0 . . . . . . . . . . 6558 1 
      195 . 1 1 32 32 LYS N    N 15 116.444 0.0 . . . . . . . . . . 6558 1 
      196 . 1 1 32 32 LYS HA   H  1   3.627 0.0 . . . . . . . . . . 6558 1 
      197 . 1 1 32 32 LYS HB2  H  1   2.113 0.0 . . . . . . . . . . 6558 1 
      198 . 1 1 32 32 LYS HB3  H  1   2.046 0.0 . . . . . . . . . . 6558 1 
      199 . 1 1 32 32 LYS HD2  H  1   1.608 0.0 . . . . . . . . . . 6558 1 
      200 . 1 1 32 32 LYS HE2  H  1   2.972 0.0 . . . . . . . . . . 6558 1 
      201 . 1 1 32 32 LYS HG2  H  1   1.206 0.0 . . . . . . . . . . 6558 1 
      202 . 1 1 33 33 GLN HE21 H  1   7.579 0.0 . . . . . . . . . . 6558 1 
      203 . 1 1 33 33 GLN HE22 H  1   6.976 0.0 . . . . . . . . . . 6558 1 
      204 . 1 1 33 33 GLN H    H  1   7.054 0.0 . . . . . . . . . . 6558 1 
      205 . 1 1 33 33 GLN N    N 15 117.820 0.0 . . . . . . . . . . 6558 1 
      206 . 1 1 33 33 GLN NE2  N 15 113.009 0.0 . . . . . . . . . . 6558 1 
      207 . 1 1 33 33 GLN HA   H  1   4.422 0.0 . . . . . . . . . . 6558 1 
      208 . 1 1 33 33 GLN HB2  H  1   2.074 0.0 . . . . . . . . . . 6558 1 
      209 . 1 1 33 33 GLN HB3  H  1   1.710 0.0 . . . . . . . . . . 6558 1 
      210 . 1 1 33 33 GLN HG2  H  1   2.337 0.0 . . . . . . . . . . 6558 1 
      211 . 1 1 34 34 SER H    H  1   8.530 0.0 . . . . . . . . . . 6558 1 
      212 . 1 1 34 34 SER N    N 15 116.284 0.0 . . . . . . . . . . 6558 1 
      213 . 1 1 34 34 SER HA   H  1   6.033 0.0 . . . . . . . . . . 6558 1 
      214 . 1 1 34 34 SER HB2  H  1   3.677 0.0 . . . . . . . . . . 6558 1 
      215 . 1 1 34 34 SER HB3  H  1   3.677 0.0 . . . . . . . . . . 6558 1 
      216 . 1 1 35 35 THR H    H  1   9.274 0.0 . . . . . . . . . . 6558 1 
      217 . 1 1 35 35 THR N    N 15 117.321 0.0 . . . . . . . . . . 6558 1 
      218 . 1 1 35 35 THR HA   H  1   4.767 0.0 . . . . . . . . . . 6558 1 
      219 . 1 1 35 35 THR HB   H  1   4.244 0.0 . . . . . . . . . . 6558 1 
      220 . 1 1 35 35 THR HG21 H  1   1.076 0.0 . . . . . . . . . . 6558 1 
      221 . 1 1 35 35 THR HG22 H  1   1.076 0.0 . . . . . . . . . . 6558 1 
      222 . 1 1 35 35 THR HG23 H  1   1.076 0.0 . . . . . . . . . . 6558 1 
      223 . 1 1 36 36 TRP HE1  H  1  10.085 0.0 . . . . . . . . . . 6558 1 
      224 . 1 1 36 36 TRP H    H  1   8.492 0.0 . . . . . . . . . . 6558 1 
      225 . 1 1 36 36 TRP N    N 15 125.067 0.0 . . . . . . . . . . 6558 1 
      226 . 1 1 36 36 TRP NE1  N 15 128.922 0.0 . . . . . . . . . . 6558 1 
      227 . 1 1 36 36 TRP HA   H  1   5.032 0.0 . . . . . . . . . . 6558 1 
      228 . 1 1 36 36 TRP HB2  H  1   3.659 0.0 . . . . . . . . . . 6558 1 
      229 . 1 1 36 36 TRP HB3  H  1   3.157 0.0 . . . . . . . . . . 6558 1 
      230 . 1 1 36 36 TRP HD1  H  1   7.375 0.0 . . . . . . . . . . 6558 1 
      231 . 1 1 36 36 TRP HE3  H  1   7.990 0.0 . . . . . . . . . . 6558 1 
      232 . 1 1 36 36 TRP HH2  H  1   7.096 0.0 . . . . . . . . . . 6558 1 
      233 . 1 1 36 36 TRP HZ2  H  1   7.318 0.0 . . . . . . . . . . 6558 1 
      234 . 1 1 36 36 TRP HZ3  H  1   6.947 0.0 . . . . . . . . . . 6558 1 
      235 . 1 1 37 37 GLU H    H  1   8.130 0.0 . . . . . . . . . . 6558 1 
      236 . 1 1 37 37 GLU N    N 15 119.824 0.0 . . . . . . . . . . 6558 1 
      237 . 1 1 37 37 GLU HA   H  1   4.475 0.0 . . . . . . . . . . 6558 1 
      238 . 1 1 37 37 GLU HB2  H  1   1.893 0.0 . . . . . . . . . . 6558 1 
      239 . 1 1 37 37 GLU HB3  H  1   1.788 0.0 . . . . . . . . . . 6558 1 
      240 . 1 1 37 37 GLU HG2  H  1   2.281 0.0 . . . . . . . . . . 6558 1 
      241 . 1 1 38 38 LYS H    H  1   8.229 0.0 . . . . . . . . . . 6558 1 
      242 . 1 1 38 38 LYS N    N 15 125.774 0.0 . . . . . . . . . . 6558 1 
      243 . 1 1 38 38 LYS HA   H  1   3.024 0.0 . . . . . . . . . . 6558 1 
      244 . 1 1 38 38 LYS HB2  H  1   1.378 0.0 . . . . . . . . . . 6558 1 
      245 . 1 1 38 38 LYS HB3  H  1   1.279 0.0 . . . . . . . . . . 6558 1 
      246 . 1 1 38 38 LYS HD2  H  1   1.477 0.0 . . . . . . . . . . 6558 1 
      247 . 1 1 38 38 LYS HE2  H  1   2.868 0.0 . . . . . . . . . . 6558 1 
      248 . 1 1 38 38 LYS HG2  H  1   1.031 0.0 . . . . . . . . . . 6558 1 
      249 . 1 1 38 38 LYS HG3  H  1   0.801 0.0 . . . . . . . . . . 6558 1 
      250 . 1 1 39 39 PRO HA   H  1   3.973 0.0 . . . . . . . . . . 6558 1 
      251 . 1 1 39 39 PRO HB2  H  1   1.256 0.0 . . . . . . . . . . 6558 1 
      252 . 1 1 39 39 PRO HB3  H  1   1.196 0.0 . . . . . . . . . . 6558 1 
      253 . 1 1 39 39 PRO HD2  H  1   2.594 0.0 . . . . . . . . . . 6558 1 
      254 . 1 1 39 39 PRO HD3  H  1   2.314 0.0 . . . . . . . . . . 6558 1 
      255 . 1 1 39 39 PRO HG2  H  1   0.702 0.0 . . . . . . . . . . 6558 1 
      256 . 1 1 39 39 PRO HG3  H  1   0.379 0.0 . . . . . . . . . . 6558 1 
      257 . 1 1 40 40 ASP H    H  1   8.199 0.0 . . . . . . . . . . 6558 1 
      258 . 1 1 40 40 ASP N    N 15 120.257 0.0 . . . . . . . . . . 6558 1 
      259 . 1 1 40 40 ASP HA   H  1   4.508 0.0 . . . . . . . . . . 6558 1 
      260 . 1 1 40 40 ASP HB2  H  1   2.701 0.0 . . . . . . . . . . 6558 1 
      261 . 1 1 40 40 ASP HB3  H  1   2.583 0.0 . . . . . . . . . . 6558 1 
      262 . 1 1 41 41 ASP H    H  1   7.853 0.0 . . . . . . . . . . 6558 1 
      263 . 1 1 41 41 ASP N    N 15 123.211 0.0 . . . . . . . . . . 6558 1 
      264 . 1 1 41 41 ASP HA   H  1   4.406 0.0 . . . . . . . . . . 6558 1 

   stop_

save_


save_chemical_shift_set_2
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  chemical_shift_set_2
   _Assigned_chem_shift_list.Entry_ID                      6558
   _Assigned_chem_shift_list.ID                            2
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label  $sample_cond_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label   $chemical_shift_reference
   _Assigned_chem_shift_list.Chem_shift_1H_err             .
   _Assigned_chem_shift_list.Chem_shift_13C_err            .
   _Assigned_chem_shift_list.Chem_shift_15N_err            .
   _Assigned_chem_shift_list.Chem_shift_31P_err            .
   _Assigned_chem_shift_list.Chem_shift_2H_err             .
   _Assigned_chem_shift_list.Chem_shift_19F_err            .
   _Assigned_chem_shift_list.Error_derivation_method       .
   _Assigned_chem_shift_list.Details                       .
   _Assigned_chem_shift_list.Text_data_format              .
   _Assigned_chem_shift_list.Text_data                     .

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

      . . 1 $sample_1 . 6558 2 
      . . 2 $sample_2 . 6558 2 

   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_ID
      _Atom_chem_shift.Comp_index_ID
      _Atom_chem_shift.Seq_ID
      _Atom_chem_shift.Comp_ID
      _Atom_chem_shift.Atom_ID
      _Atom_chem_shift.Atom_type
      _Atom_chem_shift.Atom_isotope_number
      _Atom_chem_shift.Val
      _Atom_chem_shift.Val_err
      _Atom_chem_shift.Assign_fig_of_merit
      _Atom_chem_shift.Ambiguity_code
      _Atom_chem_shift.Occupancy
      _Atom_chem_shift.Resonance_ID
      _Atom_chem_shift.Auth_entity_assembly_ID
      _Atom_chem_shift.Auth_asym_ID
      _Atom_chem_shift.Auth_seq_ID
      _Atom_chem_shift.Auth_comp_ID
      _Atom_chem_shift.Auth_atom_ID
      _Atom_chem_shift.Details
      _Atom_chem_shift.Entry_ID
      _Atom_chem_shift.Assigned_chem_shift_list_ID

        1 . 1 1  1  1 GLY CA   C 13  43.241 0.0 . . . . . . . . . . 6558 2 
        2 . 1 1  1  1 GLY HA2  H  1   3.886 0.0 . . . . . . . . . . 6558 2 
        3 . 1 1  2  2 SER CA   C 13  58.302 0.0 . . . . . . . . . . 6558 2 
        4 . 1 1  2  2 SER CB   C 13  64.000 0.0 . . . . . . . . . . 6558 2 
        5 . 1 1  2  2 SER HA   H  1   4.511 0.0 . . . . . . . . . . 6558 2 
        6 . 1 1  2  2 SER HB2  H  1   3.864 0.0 . . . . . . . . . . 6558 2 
        7 . 1 1  3  3 ARG CA   C 13  56.418 0.0 . . . . . . . . . . 6558 2 
        8 . 1 1  3  3 ARG CB   C 13  30.831 0.0 . . . . . . . . . . 6558 2 
        9 . 1 1  3  3 ARG CD   C 13  43.381 0.0 . . . . . . . . . . 6558 2 
       10 . 1 1  3  3 ARG CG   C 13  27.149 0.0 . . . . . . . . . . 6558 2 
       11 . 1 1  3  3 ARG HA   H  1   4.318 0.0 . . . . . . . . . . 6558 2 
       12 . 1 1  3  3 ARG HB2  H  1   1.841 0.0 . . . . . . . . . . 6558 2 
       13 . 1 1  3  3 ARG HB3  H  1   1.773 0.0 . . . . . . . . . . 6558 2 
       14 . 1 1  3  3 ARG HD2  H  1   3.194 0.0 . . . . . . . . . . 6558 2 
       15 . 1 1  3  3 ARG HG2  H  1   1.634 0.0 . . . . . . . . . . 6558 2 
       16 . 1 1  4  4 ARG CA   C 13  56.112 0.0 . . . . . . . . . . 6558 2 
       17 . 1 1  4  4 ARG CB   C 13  30.730 0.0 . . . . . . . . . . 6558 2 
       18 . 1 1  4  4 ARG CD   C 13  43.381 0.0 . . . . . . . . . . 6558 2 
       19 . 1 1  4  4 ARG CG   C 13  27.149 0.0 . . . . . . . . . . 6558 2 
       20 . 1 1  4  4 ARG HA   H  1   4.331 0.0 . . . . . . . . . . 6558 2 
       21 . 1 1  4  4 ARG HB2  H  1   1.826 0.0 . . . . . . . . . . 6558 2 
       22 . 1 1  4  4 ARG HB3  H  1   1.749 0.0 . . . . . . . . . . 6558 2 
       23 . 1 1  4  4 ARG HD2  H  1   3.194 0.0 . . . . . . . . . . 6558 2 
       24 . 1 1  4  4 ARG HG2  H  1   1.634 0.0 . . . . . . . . . . 6558 2 
       25 . 1 1  5  5 ALA CA   C 13  52.694 0.0 . . . . . . . . . . 6558 2 
       26 . 1 1  5  5 ALA CB   C 13  19.230 0.0 . . . . . . . . . . 6558 2 
       27 . 1 1  5  5 ALA HA   H  1   4.305 0.0 . . . . . . . . . . 6558 2 
       28 . 1 1  5  5 ALA HB1  H  1   1.378 0.0 . . . . . . . . . . 6558 2 
       29 . 1 1  5  5 ALA HB2  H  1   1.378 0.0 . . . . . . . . . . 6558 2 
       30 . 1 1  5  5 ALA HB3  H  1   1.378 0.0 . . . . . . . . . . 6558 2 
       31 . 1 1  6  6 SER CA   C 13  58.258 0.0 . . . . . . . . . . 6558 2 
       32 . 1 1  6  6 SER CB   C 13  63.884 0.0 . . . . . . . . . . 6558 2 
       33 . 1 1  6  6 SER HA   H  1   4.467 0.0 . . . . . . . . . . 6558 2 
       34 . 1 1  6  6 SER HB2  H  1   3.875 0.0 . . . . . . . . . . 6558 2 
       35 . 1 1  7  7 VAL CA   C 13  62.655 0.0 . . . . . . . . . . 6558 2 
       36 . 1 1  7  7 VAL CB   C 13  32.679 0.0 . . . . . . . . . . 6558 2 
       37 . 1 1  7  7 VAL CG1  C 13  20.799 0.0 . . . . . . . . . . 6558 2 
       38 . 1 1  7  7 VAL CG2  C 13  20.420 0.0 . . . . . . . . . . 6558 2 
       39 . 1 1  7  7 VAL HA   H  1   4.156 0.0 . . . . . . . . . . 6558 2 
       40 . 1 1  7  7 VAL HB   H  1   2.100 0.0 . . . . . . . . . . 6558 2 
       41 . 1 1  7  7 VAL HG11 H  1   0.942 0.0 . . . . . . . . . . 6558 2 
       42 . 1 1  7  7 VAL HG12 H  1   0.942 0.0 . . . . . . . . . . 6558 2 
       43 . 1 1  7  7 VAL HG13 H  1   0.942 0.0 . . . . . . . . . . 6558 2 
       44 . 1 1  8  8 GLY CA   C 13  45.270 0.0 . . . . . . . . . . 6558 2 
       45 . 1 1  8  8 GLY HA2  H  1   3.972 0.0 . . . . . . . . . . 6558 2 
       46 . 1 1  9  9 SER CA   C 13  58.359 0.0 . . . . . . . . . . 6558 2 
       47 . 1 1  9  9 SER CB   C 13  63.824 0.0 . . . . . . . . . . 6558 2 
       48 . 1 1  9  9 SER HA   H  1   4.483 0.0 . . . . . . . . . . 6558 2 
       49 . 1 1  9  9 SER HB2  H  1   3.860 0.0 . . . . . . . . . . 6558 2 
       50 . 1 1 10 10 ALA CA   C 13  52.694 0.0 . . . . . . . . . . 6558 2 
       51 . 1 1 10 10 ALA CB   C 13  19.230 0.0 . . . . . . . . . . 6558 2 
       52 . 1 1 10 10 ALA HA   H  1   4.305 0.0 . . . . . . . . . . 6558 2 
       53 . 1 1 10 10 ALA HB1  H  1   1.378 0.0 . . . . . . . . . . 6558 2 
       54 . 1 1 10 10 ALA HB2  H  1   1.378 0.0 . . . . . . . . . . 6558 2 
       55 . 1 1 10 10 ALA HB3  H  1   1.378 0.0 . . . . . . . . . . 6558 2 
       56 . 1 1 11 11 LYS CA   C 13  56.719 0.0 . . . . . . . . . . 6558 2 
       57 . 1 1 11 11 LYS CB   C 13  32.966 0.0 . . . . . . . . . . 6558 2 
       58 . 1 1 11 11 LYS CD   C 13  29.150 0.0 . . . . . . . . . . 6558 2 
       59 . 1 1 11 11 LYS CG   C 13  24.792 0.0 . . . . . . . . . . 6558 2 
       60 . 1 1 11 11 LYS HA   H  1   4.316 0.0 . . . . . . . . . . 6558 2 
       61 . 1 1 11 11 LYS HB2  H  1   1.853 0.0 . . . . . . . . . . 6558 2 
       62 . 1 1 11 11 LYS HB3  H  1   1.774 0.0 . . . . . . . . . . 6558 2 
       63 . 1 1 11 11 LYS HD2  H  1   1.673 0.0 . . . . . . . . . . 6558 2 
       64 . 1 1 11 11 LYS HE2  H  1   2.989 0.0 . . . . . . . . . . 6558 2 
       65 . 1 1 11 11 LYS HG2  H  1   1.432 0.0 . . . . . . . . . . 6558 2 
       66 . 1 1 12 12 SER CA   C 13  58.171 0.0 . . . . . . . . . . 6558 2 
       67 . 1 1 12 12 SER CB   C 13  63.976 0.0 . . . . . . . . . . 6558 2 
       68 . 1 1 12 12 SER HA   H  1   4.507 0.0 . . . . . . . . . . 6558 2 
       69 . 1 1 12 12 SER HB2  H  1   4.020 0.0 . . . . . . . . . . 6558 2 
       70 . 1 1 12 12 SER HB3  H  1   3.875 0.0 . . . . . . . . . . 6558 2 
       71 . 1 1 13 13 MET CA   C 13  55.740 0.0 . . . . . . . . . . 6558 2 
       72 . 1 1 13 13 MET CB   C 13  32.172 0.0 . . . . . . . . . . 6558 2 
       73 . 1 1 13 13 MET CG   C 13  32.190 0.0 . . . . . . . . . . 6558 2 
       74 . 1 1 13 13 MET CE   C 13  17.340 0.0 . . . . . . . . . . 6558 2 
       75 . 1 1 13 13 MET HA   H  1   4.503 0.0 . . . . . . . . . . 6558 2 
       76 . 1 1 13 13 MET HB2  H  1   2.017 0.0 . . . . . . . . . . 6558 2 
       77 . 1 1 13 13 MET HB3  H  1   1.826 0.0 . . . . . . . . . . 6558 2 
       78 . 1 1 13 13 MET HG2  H  1   2.504 0.0 . . . . . . . . . . 6558 2 
       79 . 1 1 13 13 MET HG3  H  1   2.351 0.0 . . . . . . . . . . 6558 2 
       80 . 1 1 13 13 MET HE1  H  1   1.998 0.0 . . . . . . . . . . 6558 2 
       81 . 1 1 13 13 MET HE2  H  1   1.998 0.0 . . . . . . . . . . 6558 2 
       82 . 1 1 13 13 MET HE3  H  1   1.998 0.0 . . . . . . . . . . 6558 2 
       83 . 1 1 14 14 TRP CA   C 13  56.648 0.0 . . . . . . . . . . 6558 2 
       84 . 1 1 14 14 TRP CB   C 13  31.111 0.0 . . . . . . . . . . 6558 2 
       85 . 1 1 14 14 TRP CD1  C 13 128.477 0.0 . . . . . . . . . . 6558 2 
       86 . 1 1 14 14 TRP CE3  C 13 120.530 0.0 . . . . . . . . . . 6558 2 
       87 . 1 1 14 14 TRP CH2  C 13 124.700 0.0 . . . . . . . . . . 6558 2 
       88 . 1 1 14 14 TRP CZ2  C 13 114.688 0.0 . . . . . . . . . . 6558 2 
       89 . 1 1 14 14 TRP CZ3  C 13 123.228 0.0 . . . . . . . . . . 6558 2 
       90 . 1 1 14 14 TRP HA   H  1   5.182 0.0 . . . . . . . . . . 6558 2 
       91 . 1 1 14 14 TRP HB2  H  1   3.147 0.0 . . . . . . . . . . 6558 2 
       92 . 1 1 14 14 TRP HB3  H  1   3.046 0.0 . . . . . . . . . . 6558 2 
       93 . 1 1 14 14 TRP HD1  H  1   7.318 0.0 . . . . . . . . . . 6558 2 
       94 . 1 1 14 14 TRP HE3  H  1   7.330 0.0 . . . . . . . . . . 6558 2 
       95 . 1 1 14 14 TRP HH2  H  1   7.024 0.0 . . . . . . . . . . 6558 2 
       96 . 1 1 14 14 TRP HZ2  H  1   7.479 0.0 . . . . . . . . . . 6558 2 
       97 . 1 1 14 14 TRP HZ3  H  1   6.951 0.0 . . . . . . . . . . 6558 2 
       98 . 1 1 15 15 THR CA   C 13  59.900 0.0 . . . . . . . . . . 6558 2 
       99 . 1 1 15 15 THR CB   C 13  72.004 0.0 . . . . . . . . . . 6558 2 
      100 . 1 1 15 15 THR CG2  C 13  22.225 0.0 . . . . . . . . . . 6558 2 
      101 . 1 1 15 15 THR HA   H  1   4.792 0.0 . . . . . . . . . . 6558 2 
      102 . 1 1 15 15 THR HB   H  1   4.189 0.0 . . . . . . . . . . 6558 2 
      103 . 1 1 15 15 THR HG21 H  1   1.263 0.0 . . . . . . . . . . 6558 2 
      104 . 1 1 15 15 THR HG22 H  1   1.263 0.0 . . . . . . . . . . 6558 2 
      105 . 1 1 15 15 THR HG23 H  1   1.263 0.0 . . . . . . . . . . 6558 2 
      106 . 1 1 16 16 GLU CA   C 13  55.755 0.0 . . . . . . . . . . 6558 2 
      107 . 1 1 16 16 GLU CB   C 13  30.877 0.0 . . . . . . . . . . 6558 2 
      108 . 1 1 16 16 GLU CG   C 13  35.496 0.0 . . . . . . . . . . 6558 2 
      109 . 1 1 16 16 GLU HA   H  1   4.483 0.0 . . . . . . . . . . 6558 2 
      110 . 1 1 16 16 GLU HB2  H  1   1.800 0.0 . . . . . . . . . . 6558 2 
      111 . 1 1 16 16 GLU HG2  H  1   1.970 0.0 . . . . . . . . . . 6558 2 
      112 . 1 1 17 17 HIS CA   C 13  53.630 0.0 . . . . . . . . . . 6558 2 
      113 . 1 1 17 17 HIS CB   C 13  32.500 0.0 . . . . . . . . . . 6558 2 
      114 . 1 1 17 17 HIS CD2  C 13 118.969 0.0 . . . . . . . . . . 6558 2 
      115 . 1 1 17 17 HIS CE1  C 13 136.664 0.0 . . . . . . . . . . 6558 2 
      116 . 1 1 17 17 HIS HA   H  1   4.516 0.0 . . . . . . . . . . 6558 2 
      117 . 1 1 17 17 HIS HB2  H  1   2.588 0.0 . . . . . . . . . . 6558 2 
      118 . 1 1 17 17 HIS HB3  H  1   1.264 0.0 . . . . . . . . . . 6558 2 
      119 . 1 1 17 17 HIS HD2  H  1   6.699 0.0 . . . . . . . . . . 6558 2 
      120 . 1 1 17 17 HIS HE1  H  1   8.381 0.0 . . . . . . . . . . 6558 2 
      121 . 1 1 18 18 LYS CA   C 13  54.632 0.0 . . . . . . . . . . 6558 2 
      122 . 1 1 18 18 LYS CB   C 13  34.857 0.0 . . . . . . . . . . 6558 2 
      123 . 1 1 18 18 LYS CD   C 13  29.112 0.0 . . . . . . . . . . 6558 2 
      124 . 1 1 18 18 LYS CE   C 13  41.841 0.0 . . . . . . . . . . 6558 2 
      125 . 1 1 18 18 LYS CG   C 13  24.663 0.0 . . . . . . . . . . 6558 2 
      126 . 1 1 18 18 LYS HA   H  1   5.169 0.0 . . . . . . . . . . 6558 2 
      127 . 1 1 18 18 LYS HB2  H  1   1.629 0.0 . . . . . . . . . . 6558 2 
      128 . 1 1 18 18 LYS HD2  H  1   1.528 0.0 . . . . . . . . . . 6558 2 
      129 . 1 1 18 18 LYS HE2  H  1   2.870 0.0 . . . . . . . . . . 6558 2 
      130 . 1 1 18 18 LYS HG2  H  1   1.335 0.0 . . . . . . . . . . 6558 2 
      131 . 1 1 19 19 SER CA   C 13  56.996 0.0 . . . . . . . . . . 6558 2 
      132 . 1 1 19 19 SER CB   C 13  63.209 0.0 . . . . . . . . . . 6558 2 
      133 . 1 1 19 19 SER HB2  H  1   4.433 0.0 . . . . . . . . . . 6558 2 
      134 . 1 1 19 19 SER HB3  H  1   4.156 0.0 . . . . . . . . . . 6558 2 
      135 . 1 1 20 20 PRO CA   C 13  65.676 0.0 . . . . . . . . . . 6558 2 
      136 . 1 1 20 20 PRO CB   C 13  31.593 0.0 . . . . . . . . . . 6558 2 
      137 . 1 1 20 20 PRO CD   C 13  50.797 0.0 . . . . . . . . . . 6558 2 
      138 . 1 1 20 20 PRO CG   C 13  27.961 0.0 . . . . . . . . . . 6558 2 
      139 . 1 1 20 20 PRO HA   H  1   4.308 0.0 . . . . . . . . . . 6558 2 
      140 . 1 1 20 20 PRO HB2  H  1   2.337 0.0 . . . . . . . . . . 6558 2 
      141 . 1 1 20 20 PRO HB3  H  1   1.736 0.0 . . . . . . . . . . 6558 2 
      142 . 1 1 20 20 PRO HD2  H  1   3.636 0.0 . . . . . . . . . . 6558 2 
      143 . 1 1 20 20 PRO HD3  H  1   3.558 0.0 . . . . . . . . . . 6558 2 
      144 . 1 1 20 20 PRO HG2  H  1   1.864 0.0 . . . . . . . . . . 6558 2 
      145 . 1 1 21 21 ASP CA   C 13  53.293 0.0 . . . . . . . . . . 6558 2 
      146 . 1 1 21 21 ASP CB   C 13  40.104 0.0 . . . . . . . . . . 6558 2 
      147 . 1 1 21 21 ASP HA   H  1   4.615 0.0 . . . . . . . . . . 6558 2 
      148 . 1 1 21 21 ASP HB2  H  1   2.935 0.0 . . . . . . . . . . 6558 2 
      149 . 1 1 21 21 ASP HB3  H  1   2.707 0.0 . . . . . . . . . . 6558 2 
      150 . 1 1 22 22 GLY CA   C 13  45.407 0.0 . . . . . . . . . . 6558 2 
      151 . 1 1 22 22 GLY HA2  H  1   4.315 0.0 . . . . . . . . . . 6558 2 
      152 . 1 1 22 22 GLY HA3  H  1   3.618 0.0 . . . . . . . . . . 6558 2 
      153 . 1 1 23 23 ARG CA   C 13  56.476 0.0 . . . . . . . . . . 6558 2 
      154 . 1 1 23 23 ARG CB   C 13  32.127 0.0 . . . . . . . . . . 6558 2 
      155 . 1 1 23 23 ARG CD   C 13  43.553 0.0 . . . . . . . . . . 6558 2 
      156 . 1 1 23 23 ARG CG   C 13  27.207 0.0 . . . . . . . . . . 6558 2 
      157 . 1 1 23 23 ARG HA   H  1   4.498 0.0 . . . . . . . . . . 6558 2 
      158 . 1 1 23 23 ARG HB2  H  1   2.023 0.0 . . . . . . . . . . 6558 2 
      159 . 1 1 23 23 ARG HD2  H  1   2.766 0.0 . . . . . . . . . . 6558 2 
      160 . 1 1 23 23 ARG HG2  H  1   1.634 0.0 . . . . . . . . . . 6558 2 
      161 . 1 1 23 23 ARG HG3  H  1   1.590 0.0 . . . . . . . . . . 6558 2 
      162 . 1 1 24 24 THR CA   C 13  63.192 0.0 . . . . . . . . . . 6558 2 
      163 . 1 1 24 24 THR CB   C 13  70.256 0.0 . . . . . . . . . . 6558 2 
      164 . 1 1 24 24 THR CG2  C 13  21.939 0.0 . . . . . . . . . . 6558 2 
      165 . 1 1 24 24 THR HA   H  1   4.890 0.0 . . . . . . . . . . 6558 2 
      166 . 1 1 24 24 THR HB   H  1   3.961 0.0 . . . . . . . . . . 6558 2 
      167 . 1 1 24 24 THR HG21 H  1   0.871 0.0 . . . . . . . . . . 6558 2 
      168 . 1 1 24 24 THR HG22 H  1   0.871 0.0 . . . . . . . . . . 6558 2 
      169 . 1 1 24 24 THR HG23 H  1   0.871 0.0 . . . . . . . . . . 6558 2 
      170 . 1 1 25 25 TYR CA   C 13  55.432 0.0 . . . . . . . . . . 6558 2 
      171 . 1 1 25 25 TYR CB   C 13  39.871 0.0 . . . . . . . . . . 6558 2 
      172 . 1 1 25 25 TYR CD1  C 13 133.494 0.0 . . . . . . . . . . 6558 2 
      173 . 1 1 25 25 TYR CE1  C 13 117.412 0.0 . . . . . . . . . . 6558 2 
      174 . 1 1 25 25 TYR HA   H  1   4.825 0.0 . . . . . . . . . . 6558 2 
      175 . 1 1 25 25 TYR HB2  H  1   2.389 0.0 . . . . . . . . . . 6558 2 
      176 . 1 1 25 25 TYR HD1  H  1   6.744 0.0 . . . . . . . . . . 6558 2 
      177 . 1 1 25 25 TYR HE1  H  1   6.371 0.0 . . . . . . . . . . 6558 2 
      178 . 1 1 26 26 TYR CA   C 13  56.627 0.0 . . . . . . . . . . 6558 2 
      179 . 1 1 26 26 TYR CB   C 13  41.053 0.0 . . . . . . . . . . 6558 2 
      180 . 1 1 26 26 TYR CD1  C 13 133.619 0.0 . . . . . . . . . . 6558 2 
      181 . 1 1 26 26 TYR CE1  C 13 117.548 0.0 . . . . . . . . . . 6558 2 
      182 . 1 1 26 26 TYR HA   H  1   5.297 0.0 . . . . . . . . . . 6558 2 
      183 . 1 1 26 26 TYR HB2  H  1   2.843 0.0 . . . . . . . . . . 6558 2 
      184 . 1 1 26 26 TYR HB3  H  1   2.676 0.0 . . . . . . . . . . 6558 2 
      185 . 1 1 26 26 TYR HD1  H  1   6.783 0.0 . . . . . . . . . . 6558 2 
      186 . 1 1 26 26 TYR HE1  H  1   6.665 0.0 . . . . . . . . . . 6558 2 
      187 . 1 1 27 27 TYR CA   C 13  56.153 0.0 . . . . . . . . . . 6558 2 
      188 . 1 1 27 27 TYR CB   C 13  42.868 0.0 . . . . . . . . . . 6558 2 
      189 . 1 1 27 27 TYR CD1  C 13 133.322 0.0 . . . . . . . . . . 6558 2 
      190 . 1 1 27 27 TYR CE1  C 13 117.705 0.0 . . . . . . . . . . 6558 2 
      191 . 1 1 27 27 TYR HA   H  1   5.588 0.0 . . . . . . . . . . 6558 2 
      192 . 1 1 27 27 TYR HB2  H  1   2.672 0.0 . . . . . . . . . . 6558 2 
      193 . 1 1 27 27 TYR HD1  H  1   6.930 0.0 . . . . . . . . . . 6558 2 
      194 . 1 1 27 27 TYR HE1  H  1   6.584 0.0 . . . . . . . . . . 6558 2 
      195 . 1 1 28 28 ASN CA   C 13  51.545 0.0 . . . . . . . . . . 6558 2 
      196 . 1 1 28 28 ASN CB   C 13  38.132 0.0 . . . . . . . . . . 6558 2 
      197 . 1 1 28 28 ASN HA   H  1   4.398 0.0 . . . . . . . . . . 6558 2 
      198 . 1 1 28 28 ASN HB2  H  1   2.254 0.0 . . . . . . . . . . 6558 2 
      199 . 1 1 28 28 ASN HB3  H  1   0.049 0.0 . . . . . . . . . . 6558 2 
      200 . 1 1 29 29 THR CA   C 13  64.325 0.0 . . . . . . . . . . 6558 2 
      201 . 1 1 29 29 THR CB   C 13  68.856 0.0 . . . . . . . . . . 6558 2 
      202 . 1 1 29 29 THR CG2  C 13  22.283 0.0 . . . . . . . . . . 6558 2 
      203 . 1 1 29 29 THR HA   H  1   3.708 0.0 . . . . . . . . . . 6558 2 
      204 . 1 1 29 29 THR HB   H  1   4.275 0.0 . . . . . . . . . . 6558 2 
      205 . 1 1 29 29 THR HG21 H  1   1.379 0.0 . . . . . . . . . . 6558 2 
      206 . 1 1 29 29 THR HG22 H  1   1.379 0.0 . . . . . . . . . . 6558 2 
      207 . 1 1 29 29 THR HG23 H  1   1.379 0.0 . . . . . . . . . . 6558 2 
      208 . 1 1 30 30 GLU CA   C 13  57.893 0.0 . . . . . . . . . . 6558 2 
      209 . 1 1 30 30 GLU CB   C 13  29.632 0.0 . . . . . . . . . . 6558 2 
      210 . 1 1 30 30 GLU CG   C 13  35.051 0.0 . . . . . . . . . . 6558 2 
      211 . 1 1 30 30 GLU HA   H  1   4.261 0.0 . . . . . . . . . . 6558 2 
      212 . 1 1 30 30 GLU HB2  H  1   2.052 0.0 . . . . . . . . . . 6558 2 
      213 . 1 1 30 30 GLU HG2  H  1   2.246 0.0 . . . . . . . . . . 6558 2 
      214 . 1 1 30 30 GLU HG3  H  1   2.132 0.0 . . . . . . . . . . 6558 2 
      215 . 1 1 31 31 THR CA   C 13  61.709 0.0 . . . . . . . . . . 6558 2 
      216 . 1 1 31 31 THR CB   C 13  69.862 0.0 . . . . . . . . . . 6558 2 
      217 . 1 1 31 31 THR CG2  C 13  21.033 0.0 . . . . . . . . . . 6558 2 
      218 . 1 1 31 31 THR HA   H  1   4.097 0.0 . . . . . . . . . . 6558 2 
      219 . 1 1 31 31 THR HB   H  1   4.220 0.0 . . . . . . . . . . 6558 2 
      220 . 1 1 31 31 THR HG21 H  1   0.946 0.0 . . . . . . . . . . 6558 2 
      221 . 1 1 31 31 THR HG22 H  1   0.946 0.0 . . . . . . . . . . 6558 2 
      222 . 1 1 31 31 THR HG23 H  1   0.946 0.0 . . . . . . . . . . 6558 2 
      223 . 1 1 32 32 LYS CA   C 13  57.358 0.0 . . . . . . . . . . 6558 2 
      224 . 1 1 32 32 LYS CB   C 13  28.769 0.0 . . . . . . . . . . 6558 2 
      225 . 1 1 32 32 LYS CE   C 13  42.350 0.0 . . . . . . . . . . 6558 2 
      226 . 1 1 32 32 LYS CG   C 13  25.183 0.0 . . . . . . . . . . 6558 2 
      227 . 1 1 32 32 LYS HA   H  1   3.614 0.0 . . . . . . . . . . 6558 2 
      228 . 1 1 32 32 LYS HB2  H  1   2.118 0.0 . . . . . . . . . . 6558 2 
      229 . 1 1 32 32 LYS HB3  H  1   2.039 0.0 . . . . . . . . . . 6558 2 
      230 . 1 1 32 32 LYS HD2  H  1   1.608 0.0 . . . . . . . . . . 6558 2 
      231 . 1 1 32 32 LYS HE2  H  1   2.984 0.0 . . . . . . . . . . 6558 2 
      232 . 1 1 32 32 LYS HG2  H  1   1.192 0.0 . . . . . . . . . . 6558 2 
      233 . 1 1 33 33 GLN CA   C 13  54.834 0.0 . . . . . . . . . . 6558 2 
      234 . 1 1 33 33 GLN CB   C 13  31.116 0.0 . . . . . . . . . . 6558 2 
      235 . 1 1 33 33 GLN CG   C 13  33.804 0.0 . . . . . . . . . . 6558 2 
      236 . 1 1 33 33 GLN HA   H  1   4.402 0.0 . . . . . . . . . . 6558 2 
      237 . 1 1 33 33 GLN HB2  H  1   2.070 0.0 . . . . . . . . . . 6558 2 
      238 . 1 1 33 33 GLN HB3  H  1   1.705 0.0 . . . . . . . . . . 6558 2 
      239 . 1 1 33 33 GLN HG2  H  1   2.348 0.0 . . . . . . . . . . 6558 2 
      240 . 1 1 34 34 SER CA   C 13  57.031 0.0 . . . . . . . . . . 6558 2 
      241 . 1 1 34 34 SER CB   C 13  66.158 0.0 . . . . . . . . . . 6558 2 
      242 . 1 1 34 34 SER HA   H  1   6.055 0.0 . . . . . . . . . . 6558 2 
      243 . 1 1 34 34 SER HB2  H  1   3.660 0.0 . . . . . . . . . . 6558 2 
      244 . 1 1 34 34 SER HB3  H  1   3.660 0.0 . . . . . . . . . . 6558 2 
      245 . 1 1 35 35 THR CA   C 13  59.664 0.0 . . . . . . . . . . 6558 2 
      246 . 1 1 35 35 THR CB   C 13  69.862 0.0 . . . . . . . . . . 6558 2 
      247 . 1 1 35 35 THR CG2  C 13  20.335 0.0 . . . . . . . . . . 6558 2 
      248 . 1 1 35 35 THR HA   H  1   4.767 0.0 . . . . . . . . . . 6558 2 
      249 . 1 1 35 35 THR HB   H  1   4.220 0.0 . . . . . . . . . . 6558 2 
      250 . 1 1 35 35 THR HG21 H  1   1.089 0.0 . . . . . . . . . . 6558 2 
      251 . 1 1 35 35 THR HG22 H  1   1.089 0.0 . . . . . . . . . . 6558 2 
      252 . 1 1 35 35 THR HG23 H  1   1.089 0.0 . . . . . . . . . . 6558 2 
      253 . 1 1 36 36 TRP CA   C 13  58.205 0.0 . . . . . . . . . . 6558 2 
      254 . 1 1 36 36 TRP CB   C 13  30.346 0.0 . . . . . . . . . . 6558 2 
      255 . 1 1 36 36 TRP CD1  C 13 127.957 0.0 . . . . . . . . . . 6558 2 
      256 . 1 1 36 36 TRP CE3  C 13 121.722 0.0 . . . . . . . . . . 6558 2 
      257 . 1 1 36 36 TRP CH2  C 13 124.290 0.0 . . . . . . . . . . 6558 2 
      258 . 1 1 36 36 TRP CZ2  C 13 114.440 0.0 . . . . . . . . . . 6558 2 
      259 . 1 1 36 36 TRP CZ3  C 13 123.228 0.0 . . . . . . . . . . 6558 2 
      260 . 1 1 36 36 TRP HA   H  1   5.034 0.0 . . . . . . . . . . 6558 2 
      261 . 1 1 36 36 TRP HB2  H  1   3.661 0.0 . . . . . . . . . . 6558 2 
      262 . 1 1 36 36 TRP HB3  H  1   3.169 0.0 . . . . . . . . . . 6558 2 
      263 . 1 1 36 36 TRP HD1  H  1   7.356 0.0 . . . . . . . . . . 6558 2 
      264 . 1 1 36 36 TRP HE3  H  1   8.007 0.0 . . . . . . . . . . 6558 2 
      265 . 1 1 36 36 TRP HH2  H  1   7.101 0.0 . . . . . . . . . . 6558 2 
      266 . 1 1 36 36 TRP HZ2  H  1   7.314 0.0 . . . . . . . . . . 6558 2 
      267 . 1 1 36 36 TRP HZ3  H  1   6.951 0.0 . . . . . . . . . . 6558 2 
      268 . 1 1 37 37 GLU CA   C 13  54.715 0.0 . . . . . . . . . . 6558 2 
      269 . 1 1 37 37 GLU CB   C 13  30.244 0.0 . . . . . . . . . . 6558 2 
      270 . 1 1 37 37 GLU CG   C 13  34.405 0.0 . . . . . . . . . . 6558 2 
      271 . 1 1 37 37 GLU HA   H  1   4.483 0.0 . . . . . . . . . . 6558 2 
      272 . 1 1 37 37 GLU HB2  H  1   1.887 0.0 . . . . . . . . . . 6558 2 
      273 . 1 1 37 37 GLU HB3  H  1   1.781 0.0 . . . . . . . . . . 6558 2 
      274 . 1 1 37 37 GLU HG2  H  1   2.280 0.0 . . . . . . . . . . 6558 2 
      275 . 1 1 38 38 LYS CA   C 13  54.525 0.0 . . . . . . . . . . 6558 2 
      276 . 1 1 38 38 LYS CB   C 13  32.415 0.0 . . . . . . . . . . 6558 2 
      277 . 1 1 38 38 LYS CD   C 13  29.362 0.0 . . . . . . . . . . 6558 2 
      278 . 1 1 38 38 LYS CG   C 13  23.986 0.0 . . . . . . . . . . 6558 2 
      279 . 1 1 38 38 LYS HA   H  1   2.979 0.0 . . . . . . . . . . 6558 2 
      280 . 1 1 38 38 LYS HB2  H  1   1.390 0.0 . . . . . . . . . . 6558 2 
      281 . 1 1 38 38 LYS HB3  H  1   1.279 0.0 . . . . . . . . . . 6558 2 
      282 . 1 1 38 38 LYS HD2  H  1   1.494 0.0 . . . . . . . . . . 6558 2 
      283 . 1 1 38 38 LYS HE2  H  1   2.868 0.0 . . . . . . . . . . 6558 2 
      284 . 1 1 38 38 LYS HG2  H  1   1.023 0.0 . . . . . . . . . . 6558 2 
      285 . 1 1 38 38 LYS HG3  H  1   0.787 0.0 . . . . . . . . . . 6558 2 
      286 . 1 1 39 39 PRO CA   C 13  62.576 0.0 . . . . . . . . . . 6558 2 
      287 . 1 1 39 39 PRO CB   C 13  31.747 0.0 . . . . . . . . . . 6558 2 
      288 . 1 1 39 39 PRO CD   C 13  50.375 0.0 . . . . . . . . . . 6558 2 
      289 . 1 1 39 39 PRO CG   C 13  25.874 0.0 . . . . . . . . . . 6558 2 
      290 . 1 1 39 39 PRO HA   H  1   3.955 0.0 . . . . . . . . . . 6558 2 
      291 . 1 1 39 39 PRO HB2  H  1   1.278 0.0 . . . . . . . . . . 6558 2 
      292 . 1 1 39 39 PRO HB3  H  1   1.191 0.0 . . . . . . . . . . 6558 2 
      293 . 1 1 39 39 PRO HD2  H  1   2.556 0.0 . . . . . . . . . . 6558 2 
      294 . 1 1 39 39 PRO HD3  H  1   2.278 0.0 . . . . . . . . . . 6558 2 
      295 . 1 1 39 39 PRO HG2  H  1   0.653 0.0 . . . . . . . . . . 6558 2 
      296 . 1 1 39 39 PRO HG3  H  1   0.325 0.0 . . . . . . . . . . 6558 2 
      297 . 1 1 40 40 ASP CA   C 13  53.379 0.0 . . . . . . . . . . 6558 2 
      298 . 1 1 40 40 ASP CB   C 13  40.365 0.0 . . . . . . . . . . 6558 2 
      299 . 1 1 40 40 ASP HA   H  1   4.513 0.0 . . . . . . . . . . 6558 2 
      300 . 1 1 40 40 ASP HB2  H  1   2.692 0.0 . . . . . . . . . . 6558 2 
      301 . 1 1 40 40 ASP HB3  H  1   2.539 0.0 . . . . . . . . . . 6558 2 
      302 . 1 1 41 41 ASP CA   C 13  54.357 0.0 . . . . . . . . . . 6558 2 
      303 . 1 1 41 41 ASP CB   C 13  40.775 0.0 . . . . . . . . . . 6558 2 
      304 . 1 1 41 41 ASP HA   H  1   4.406 0.0 . . . . . . . . . . 6558 2 

   stop_

save_