data_50062


#######################
#  Entry information  #
#######################
save_entry_information_1
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information_1
   _Entry.ID                             50062
   _Entry.Title
;
1H, 13C, and 15N Chemical Shift Assignments for hairpin RNA Rest14
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2019-10-09
   _Entry.Accession_date                 2019-10-09
   _Entry.Last_release_date              2019-10-28
   _Entry.Original_release_date          2019-10-28
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.14.0
   _Entry.NMR_STAR_dict_location         .
   _Entry.Original_NMR_STAR_version      3.2.1.35
   _Entry.Experimental_method            NMR
   _Entry.Experimental_method_subtype    solution
   _Entry.Source_data_format             .
   _Entry.Source_data_format_version     .
   _Entry.Generated_software_name        .
   _Entry.Generated_software_version     .
   _Entry.Generated_software_ID          .
   _Entry.Generated_software_label       .
   _Entry.Generated_date                 .
   _Entry.DOI                            .
   _Entry.UUID                           .
   _Entry.Related_coordinate_file_name   .
   _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.ORCID
      _Entry_author.Entry_ID

      1   Yanjiao   Wang         .   .    .   .   50062
      2   Ge        Han          .   .    .   .   50062
      3   Xiuying   Jiang        .   .    .   .   50062
      4   Tairan    Yuwen        .   .    .   .   50062
      5   Hashim    Al-Hashimi   .   M.   .   .   50062
      6   Yi        Xue          .   .    .   .   50062
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   50062
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '15N chemical shifts'   16   50062
      '1H chemical shifts'    16   50062
   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

      2   .   .   2021-07-13   2019-10-09   update     BMRB     'update entry citation'   50062
      1   .   .   2021-02-02   2019-10-09   original   author   'original release'        50062
   stop_

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

      BMRB   50018   'hairpin RNA HP017'      50062
      BMRB   50029   'hairpin RNA HP015'      50062
      BMRB   50036   'hairpin RNA HP016'      50062
      BMRB   50037   'hairpin RNA HP018'      50062
      BMRB   50038   'hairpin RNA HP019'      50062
      BMRB   50039   'hairpin RNA HP020'      50062
      BMRB   50040   'hairpin RNA HP021'      50062
      BMRB   50041   'hairpin RNA HP022'      50062
      BMRB   50042   'hairpin RNA HP023GC'    50062
      BMRB   50043   'hairpin RNA HP023GU3'   50062
      BMRB   50044   'hairpin RNA HP024'      50062
      BMRB   50045   'hairpin RNA HP025'      50062
      BMRB   50046   'hairpin RNA HP026'      50062
      BMRB   50047   'hairpin RNA HP027'      50062
      BMRB   50048   'hairpin RNA HP028'      50062
      BMRB   50049   'hairpin RNA Rest01'     50062
      BMRB   50050   'hairpin RNA Rest02'     50062
      BMRB   50051   'hairpin RNA Rest03'     50062
      BMRB   50052   'hairpin RNA Rest04'     50062
      BMRB   50053   'hairpin RNA Rest05'     50062
      BMRB   50054   'hairpin RNA Rest06'     50062
      BMRB   50055   'hairpin RNA Rest07'     50062
      BMRB   50056   'hairpin RNA Rest08'     50062
      BMRB   50057   'hairpin RNA Rest09'     50062
      BMRB   50058   'hairpin RNA Rest10'     50062
      BMRB   50059   'hairpin RNA Rest11'     50062
      BMRB   50060   'hairpin RNA Rest12'     50062
      BMRB   50061   'hairpin RNA Rest13'     50062
      BMRB   50063   'hairpin RNA Rest15'     50062
      BMRB   50064   'hairpin RNA Rest16'     50062
      BMRB   50065   'hairpin RNA Rest17'     50062
      BMRB   50066   'hairpin RNA Rest18'     50062
      BMRB   50067   'hairpin RNA Rest19'     50062
      BMRB   50068   'hairpin RNA HP-GU'      50062
      BMRB   50069   'hairpin RNA PL01'       50062
      BMRB   50070   'hairpin RNA PL02'       50062
      BMRB   50071   'hairpin RNA PL02'       50062
      BMRB   50072   'hairpin RNA PL02'       50062
      BMRB   50073   'hairpin RNA UU1'        50062
   stop_
save_


###############
#  Citations  #
###############
save_citations_1
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citations_1
   _Citation.Entry_ID                     50062
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    33707433
   _Citation.DOI                          .
   _Citation.Full_citation                .
   _Citation.Title
;
Chemical shift prediction of RNA imino groups: application toward characterizing RNA excited states
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'Nat. Commun.'
   _Citation.Journal_name_full            'Nature communications'
   _Citation.Journal_volume               12
   _Citation.Journal_issue                1
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 2041-1723
   _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                   1595
   _Citation.Page_last                    1595
   _Citation.Year                         2021
   _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.ORCID
      _Citation_author.Entry_ID
      _Citation_author.Citation_ID

      1   Yanjiao   Wang    Y.   .   .   .   50062   1
      2   Ge        Han     G.   .   .   .   50062   1
      3   Xiuying   Jiang   X.   .   .   .   50062   1
      4   Tairan    Yuwen   T.   .   .   .   50062   1
      5   Yi        Xue     Y.   .   .   .   50062   1
   stop_
save_


#############################################
#  Molecular system (assembly) description  #
#############################################
save_assembly_1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly_1
   _Assembly.Entry_ID                          50062
   _Assembly.ID                                1
   _Assembly.Name                              Rest14
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              .
   _Assembly.Organic_ligands                   .
   _Assembly.Metal_ions                        .
   _Assembly.Non_standard_bonds                .
   _Assembly.Ambiguous_conformational_states   .
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    .
   _Assembly.Paramagnetic                      no
   _Assembly.Thiol_state                       .
   _Assembly.Molecular_mass                    .
   _Assembly.Enzyme_commission_number          .
   _Assembly.Details                           .
   _Assembly.DB_query_date                     .
   _Assembly.DB_query_revised_last_date        .

   loop_
      _Entity_assembly.ID
      _Entity_assembly.Entity_assembly_name
      _Entity_assembly.Entity_ID
      _Entity_assembly.Entity_label
      _Entity_assembly.Asym_ID
      _Entity_assembly.PDB_chain_ID
      _Entity_assembly.Experimental_data_reported
      _Entity_assembly.Physical_state
      _Entity_assembly.Conformational_isomer
      _Entity_assembly.Chemical_exchange_state
      _Entity_assembly.Magnetic_equivalence_group_code
      _Entity_assembly.Role
      _Entity_assembly.Details
      _Entity_assembly.Entry_ID
      _Entity_assembly.Assembly_ID

      1   Rest14   1   $entity_1   .   .   yes   native   no   no   .   .   .   50062   1
   stop_
save_


    ####################################
    #  Biological polymers and ligands #
    ####################################
save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          50062
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              'hairpin RNA Rest14'
   _Entity.Type                              polymer
   _Entity.Polymer_common_type               .
   _Entity.Polymer_type                      polyribonucleotide
   _Entity.Polymer_type_details              .
   _Entity.Polymer_strand_ID                 .
   _Entity.Polymer_seq_one_letter_code_can   .
   _Entity.Polymer_seq_one_letter_code
;
GGAGCUCGCUACCUUCGGGU
AGCGGGUUCC
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        .
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         no
   _Entity.Nstd_monomer                      no
   _Entity.Nstd_chirality                    no
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                30
   _Entity.Number_of_nonpolymer_components   .
   _Entity.Paramagnetic                      no
   _Entity.Thiol_state                       'not present'
   _Entity.Src_method                        .
   _Entity.Parent_entity_ID                  1
   _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        .

   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    .   G   .   50062   1
      2    .   G   .   50062   1
      3    .   A   .   50062   1
      4    .   G   .   50062   1
      5    .   C   .   50062   1
      6    .   U   .   50062   1
      7    .   C   .   50062   1
      8    .   G   .   50062   1
      9    .   C   .   50062   1
      10   .   U   .   50062   1
      11   .   A   .   50062   1
      12   .   C   .   50062   1
      13   .   C   .   50062   1
      14   .   U   .   50062   1
      15   .   U   .   50062   1
      16   .   C   .   50062   1
      17   .   G   .   50062   1
      18   .   G   .   50062   1
      19   .   G   .   50062   1
      20   .   U   .   50062   1
      21   .   A   .   50062   1
      22   .   G   .   50062   1
      23   .   C   .   50062   1
      24   .   G   .   50062   1
      25   .   G   .   50062   1
      26   .   G   .   50062   1
      27   .   U   .   50062   1
      28   .   U   .   50062   1
      29   .   C   .   50062   1
      30   .   C   .   50062   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

      .   G   1    1    50062   1
      .   G   2    2    50062   1
      .   A   3    3    50062   1
      .   G   4    4    50062   1
      .   C   5    5    50062   1
      .   U   6    6    50062   1
      .   C   7    7    50062   1
      .   G   8    8    50062   1
      .   C   9    9    50062   1
      .   U   10   10   50062   1
      .   A   11   11   50062   1
      .   C   12   12   50062   1
      .   C   13   13   50062   1
      .   U   14   14   50062   1
      .   U   15   15   50062   1
      .   C   16   16   50062   1
      .   G   17   17   50062   1
      .   G   18   18   50062   1
      .   G   19   19   50062   1
      .   U   20   20   50062   1
      .   A   21   21   50062   1
      .   G   22   22   50062   1
      .   C   23   23   50062   1
      .   G   24   24   50062   1
      .   G   25   25   50062   1
      .   G   26   26   50062   1
      .   U   27   27   50062   1
      .   U   28   28   50062   1
      .   C   29   29   50062   1
      .   C   30   30   50062   1
   stop_
save_


    ####################
    #  Natural source  #
    ####################
save_natural_source_1
   _Entity_natural_src_list.Sf_category    natural_source
   _Entity_natural_src_list.Sf_framecode   natural_source_1
   _Entity_natural_src_list.Entry_ID       50062
   _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.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.Secretion
      _Entity_natural_src.Plasmid
      _Entity_natural_src.Gene_mnemonic
      _Entity_natural_src.Details
      _Entity_natural_src.Entry_ID
      _Entity_natural_src.Entity_natural_src_list_ID

      1   1   $entity_1   .   .   artificial   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   50062   1
   stop_
save_


    #########################
    #  Experimental source  #
    #########################
save_experimental_source_1
   _Entity_experimental_src_list.Sf_category    experimental_source
   _Entity_experimental_src_list.Sf_framecode   experimental_source_1
   _Entity_experimental_src_list.Entry_ID       50062
   _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_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.Details
      _Entity_experimental_src.Entry_ID
      _Entity_experimental_src.Entity_experimental_src_list_ID

      1   1   $entity_1   .   'in vitro transcription'   'in vitro transcription'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   50062   1
   stop_
save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################
save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         50062
   _Sample.ID                               1
   _Sample.Name                             .
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          .
   _Sample.Aggregate_sample_number          1
   _Sample.Solvent_system                   '90% H2O/10% D2O'
   _Sample.Preparation_date                 .
   _Sample.Preparation_expiration_date      .
   _Sample.Polycrystallization_protocol     .
   _Sample.Single_crystal_protocol          .
   _Sample.Crystal_grow_apparatus           .
   _Sample.Crystal_grow_atmosphere          .
   _Sample.Crystal_grow_details             .
   _Sample.Crystal_grow_method              .
   _Sample.Crystal_grow_method_cit_ID       .
   _Sample.Crystal_grow_pH                  .
   _Sample.Crystal_grow_pH_range            .
   _Sample.Crystal_grow_pressure            .
   _Sample.Crystal_grow_pressure_esd        .
   _Sample.Crystal_grow_seeding             .
   _Sample.Crystal_grow_seeding_cit_ID      .
   _Sample.Crystal_grow_temp                .
   _Sample.Crystal_grow_temp_details        .
   _Sample.Crystal_grow_temp_esd            .
   _Sample.Crystal_grow_time                .
   _Sample.Oriented_sample_prep_protocol    .
   _Sample.Lyophilization_cryo_protectant   .
   _Sample.Storage_protocol                 .

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

      1   RNA(30-mer)          'natural abundance'   .   .   1   $entity_1   .   .   1.54   .   .   mM   .   .   .   .   50062   1
      2   'sodium phosphate'   'natural abundance'   .   .   .   .           .   .   10     .   .   mM   .   .   .   .   50062   1
      3   EDTA                 'natural abundance'   .   .   .   .           .   .   0.01   .   .   mM   .   .   .   .   50062   1
      4   H2O                  'natural abundance'   .   .   .   .           .   .   90     .   .   %    .   .   .   .   50062   1
      5   D2O                  'natural abundance'   .   .   .   .           .   .   10     .   .   %    .   .   .   .   50062   1
   stop_
save_


#######################
#  Sample conditions  #
#######################
save_sample_conditions_1
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_1
   _Sample_condition_list.Entry_ID       50062
   _Sample_condition_list.ID             1
   _Sample_condition_list.Name           .
   _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

      'ionic strength'   10       .   mM    50062   1
      pH                 6.4      .   pH    50062   1
      pressure           1        .   atm   50062   1
      temperature        283.15   .   K     50062   1
   stop_
save_


############################
#  Computer software used  #
############################
save_software_1
   _Software.Sf_category    software
   _Software.Sf_framecode   software_1
   _Software.Entry_ID       50062
   _Software.ID             1
   _Software.Type           .
   _Software.Name           TOPSPIN
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      'Bruker Biospin'   .   .   50062   1
   stop_

   loop_
      _Task.Task
      _Task.Software_module
      _Task.Entry_ID
      _Task.Software_ID

      collection   .   50062   1
   stop_
save_

save_software_2
   _Software.Sf_category    software
   _Software.Sf_framecode   software_2
   _Software.Entry_ID       50062
   _Software.ID             2
   _Software.Type           .
   _Software.Name           SPARKY
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      Goddard   .   .   50062   2
   stop_

   loop_
      _Task.Task
      _Task.Software_module
      _Task.Entry_ID
      _Task.Software_ID

      'chemical shift assignment'   .   50062   2
      'peak picking'                .   50062   2
   stop_
save_

save_software_3
   _Software.Sf_category    software
   _Software.Sf_framecode   software_3
   _Software.Entry_ID       50062
   _Software.ID             3
   _Software.Type           .
   _Software.Name           NMRPipe
   _Software.Version        .
   _Software.DOI            .
   _Software.Details        .

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

      'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax'   .   .   50062   3
   stop_

   loop_
      _Task.Task
      _Task.Software_module
      _Task.Entry_ID
      _Task.Software_ID

      processing   .   50062   3
   stop_
save_


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

    ##################################
    #  NMR Spectrometer definitions  #
    ##################################
save_NMR_spectrometer_1
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer_1
   _NMR_spectrometer.Entry_ID         50062
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Name             .
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'AVANCE III HD'
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600MHz
save_

save_NMR_spectrometer_2
   _NMR_spectrometer.Sf_category      NMR_spectrometer
   _NMR_spectrometer.Sf_framecode     NMR_spectrometer_2
   _NMR_spectrometer.Entry_ID         50062
   _NMR_spectrometer.ID               2
   _NMR_spectrometer.Name             .
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'AVANCE III HD'
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   800MHZ
save_


    #############################
    #  NMR applied experiments  #
    #############################
save_experiment_list_1
   _Experiment_list.Sf_category    experiment_list
   _Experiment_list.Sf_framecode   experiment_list_1
   _Experiment_list.Entry_ID       50062
   _Experiment_list.ID             1
   _Experiment_list.Details        .

   loop_
      _Experiment.ID
      _Experiment.Name
      _Experiment.Raw_data_flag
      _Experiment.NUS_flag
      _Experiment.Interleaved_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.Details
      _Experiment.Entry_ID
      _Experiment.Experiment_list_ID

      1   '2D 1H-15N HMQC'   no   .   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   50062   1
      2   '2D 1H-1H NOESY'   no   .   .   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   2   $NMR_spectrometer_2   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   50062   1
   stop_
save_


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

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

	################################
	#  Chemical shift referencing  #
	################################
save_chem_shift_reference_1
   _Chem_shift_reference.Sf_category    chem_shift_reference
   _Chem_shift_reference.Sf_framecode   chem_shift_reference_1
   _Chem_shift_reference.Entry_ID       50062
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Name           .
   _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.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      C   13   DSS   'methyl protons'   .   .   .   .   ppm   0.00   na         indirect   0.251449530   .   .   .   .   .   50062   1
      H   1    DSS   'methyl protons'   .   .   .   .   ppm   0.00   internal   direct     1.000000000   .   .   .   .   .   50062   1
      N   15   DSS   'methyl protons'   .   .   .   .   ppm   0.00   na         indirect   0.101329118   .   .   .   .   .   50062   1
   stop_
save_


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

###################################################################
#       Chemical Shift Ambiguity Index Value Definitions          #
#                                                                 #
# The values other than 1 are used for those atoms with different #
# chemical shifts that cannot be assigned to stereospecific atoms #
# or to specific residues or chains.                              #
#                                                                 #
#   Index Value            Definition                             #
#                                                                 #
#      1             Unique (including isolated methyl protons,   #
#                         geminal atoms, and geminal methyl       #
#                         groups with identical chemical shifts)  #
#                         (e.g. ILE HD11, HD12, HD13 protons)     #
#      2             Ambiguity of geminal atoms or geminal methyl #
#                         proton groups (e.g. ASP HB2 and HB3     #
#                         protons, LEU CD1 and CD2 carbons, or    #
#                         LEU HD11, HD12, HD13 and HD21, HD22,    #
#                         HD23 methyl protons)                    #
#      3             Aromatic atoms on opposite sides of          #
#                         symmetrical rings (e.g. TYR HE1 and HE2 #
#                         protons)                                #
#      4             Intraresidue ambiguities (e.g. LYS HG and    #
#                         HD protons or TRP HZ2 and HZ3 protons)  #
#      5             Interresidue ambiguities (LYS 12 vs. LYS 27) #
#      6             Intermolecular ambiguities (e.g. ASP 31 CA   #
#                         in monomer 1 and ASP 31 CA in monomer 2 #
#                         of an asymmetrical homodimer, duplex    #
#                         DNA assignments, or other assignments   #
#                         that may apply to atoms in one or more  #
#                         molecule in the molecular assembly)     #
#      9             Ambiguous, specific ambiguity not defined    #
#                                                                 #
###################################################################
save_assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Sf_category                   assigned_chemical_shifts
   _Assigned_chem_shift_list.Sf_framecode                  assigned_chemical_shifts_1
   _Assigned_chem_shift_list.Entry_ID                      50062
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Name                          .
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chem_shift_reference_1
   _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   '2D 1H-15N HMQC'   .   .   .   50062   1
      2   '2D 1H-1H NOESY'   .   .   .   50062   1
   stop_

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

      1   $software_1   .   .   50062   1
      2   $software_2   .   .   50062   1
      3   $software_3   .   .   50062   1
   stop_

   loop_
      _Atom_chem_shift.ID
      _Atom_chem_shift.Assembly_atom_ID
      _Atom_chem_shift.Entity_assembly_ID
      _Atom_chem_shift.Entity_assembly_asym_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.Ambiguity_set_ID
      _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   2    2    G   H1   H   1    12.694    0.000   .   1   .   .   .   .   .   2    G   H1   .   50062   1
      2    .   1   .   1   2    2    G   N1   N   15   147.247   0.000   .   1   .   .   .   .   .   2    G   N1   .   50062   1
      3    .   1   .   1   4    4    G   H1   H   1    11.879    0.000   .   1   .   .   .   .   .   4    G   H1   .   50062   1
      4    .   1   .   1   4    4    G   N1   N   15   145.329   0.000   .   1   .   .   .   .   .   4    G   N1   .   50062   1
      5    .   1   .   1   6    6    U   H3   H   1    12.203    0.000   .   1   .   .   .   .   .   6    U   H3   .   50062   1
      6    .   1   .   1   6    6    U   N3   N   15   158.254   0.000   .   1   .   .   .   .   .   6    U   N3   .   50062   1
      7    .   1   .   1   8    8    G   H1   H   1    13.062    0.000   .   1   .   .   .   .   .   8    G   H1   .   50062   1
      8    .   1   .   1   8    8    G   N1   N   15   147.810   0.000   .   1   .   .   .   .   .   8    G   N1   .   50062   1
      9    .   1   .   1   10   10   U   H3   H   1    13.580    0.000   .   1   .   .   .   .   .   10   U   H3   .   50062   1
      10   .   1   .   1   10   10   U   N3   N   15   161.892   0.000   .   1   .   .   .   .   .   10   U   N3   .   50062   1
      11   .   1   .   1   14   14   U   H3   H   1    11.997    0.000   .   1   .   .   .   .   .   14   U   H3   .   50062   1
      12   .   1   .   1   14   14   U   N3   N   15   160.033   0.000   .   1   .   .   .   .   .   14   U   N3   .   50062   1
      13   .   1   .   1   17   17   G   H1   H   1    10.066    0.000   .   1   .   .   .   .   .   17   G   H1   .   50062   1
      14   .   1   .   1   17   17   G   N1   N   15   143.450   0.000   .   1   .   .   .   .   .   17   G   N1   .   50062   1
      15   .   1   .   1   18   18   G   H1   H   1    13.093    0.000   .   1   .   .   .   .   .   18   G   H1   .   50062   1
      16   .   1   .   1   18   18   G   N1   N   15   147.603   0.000   .   1   .   .   .   .   .   18   G   N1   .   50062   1
      17   .   1   .   1   19   19   G   H1   H   1    13.265    0.000   .   1   .   .   .   .   .   19   G   H1   .   50062   1
      18   .   1   .   1   19   19   G   N1   N   15   148.449   0.000   .   1   .   .   .   .   .   19   G   N1   .   50062   1
      19   .   1   .   1   20   20   U   H3   H   1    13.738    0.000   .   1   .   .   .   .   .   20   U   H3   .   50062   1
      20   .   1   .   1   20   20   U   N3   N   15   162.114   0.000   .   1   .   .   .   .   .   20   U   N3   .   50062   1
      21   .   1   .   1   22   22   G   H1   H   1    13.617    0.000   .   1   .   .   .   .   .   22   G   H1   .   50062   1
      22   .   1   .   1   22   22   G   N1   N   15   148.363   0.000   .   1   .   .   .   .   .   22   G   N1   .   50062   1
      23   .   1   .   1   24   24   G   H1   H   1    12.449    0.000   .   1   .   .   .   .   .   24   G   H1   .   50062   1
      24   .   1   .   1   24   24   G   N1   N   15   147.341   0.000   .   1   .   .   .   .   .   24   G   N1   .   50062   1
      25   .   1   .   1   25   25   G   H1   H   1    11.121    0.000   .   1   .   .   .   .   .   25   G   H1   .   50062   1
      26   .   1   .   1   25   25   G   N1   N   15   143.676   0.000   .   1   .   .   .   .   .   25   G   N1   .   50062   1
      27   .   1   .   1   26   26   G   H1   H   1    13.759    0.000   .   1   .   .   .   .   .   26   G   H1   .   50062   1
      28   .   1   .   1   26   26   G   N1   N   15   148.616   0.000   .   1   .   .   .   .   .   26   G   N1   .   50062   1
      29   .   1   .   1   27   27   U   H3   H   1    12.260    0.000   .   1   .   .   .   .   .   27   U   H3   .   50062   1
      30   .   1   .   1   27   27   U   N3   N   15   159.304   0.000   .   1   .   .   .   .   .   27   U   N3   .   50062   1
      31   .   1   .   1   28   28   U   H3   H   1    14.634    0.000   .   1   .   .   .   .   .   28   U   H3   .   50062   1
      32   .   1   .   1   28   28   U   N3   N   15   163.516   0.000   .   1   .   .   .   .   .   28   U   N3   .   50062   1
   stop_
save_