data_20116

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


save_entry_information
  _Entry.Sf_category                   entry_information
  _Entry.Sf_framecode                  entry_information
  _Entry.ID                            20116
  _Entry.Title                         
;
Substance P in DMPC:CHAPS q=0.25 bicelles
;
  _Entry.Type                          'small molecule structure'
  _Entry.Version_type                  original
  _Entry.Submission_date               2009-12-31
  _Entry.Accession_date                2009-12-31
  _Entry.Last_release_date             .
  _Entry.Original_release_date         .
  _Entry.Origination                   author
  _Entry.NMR_STAR_version              3.1.1.61
  _Entry.Original_NMR_STAR_version     3.0.8.111
  _Entry.Experimental_method           NMR
  _Entry.Experimental_method_subtype   solution
  _Entry.Details                       .
  _Entry.BMRB_internal_directory_name  .

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

    1    Anindita    Gayen           .   .   .   20116    
    2    Chaitali    Mukhopadhyay    .   .   .   20116    
  stop_

  loop_
    _SG_project.SG_project_ID
    _SG_project.Project_name
    _SG_project.Full_name_of_center
    _SG_project.Initial_of_center
    _SG_project.Entry_ID

    1    NMR    'University of Calcutta CU'  CU    20116    
  stop_

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

    1    NMR    'University of Calcutta'  CU    20116    
  stop_

  loop_
    _Struct_keywords.Keywords
    _Struct_keywords.Text
    _Struct_keywords.Entry_ID

    'DMPC/CHAPS bicelle'  bicelle     20116    
    NMR                   solution    20116    
    'Substance P'         peptide     20116    
  stop_

  loop_
    _Data_set.Type
    _Data_set.Count
    _Data_set.Entry_ID

    assigned_chemical_shifts      1    20116    
    conformer_family_coord_set    1    20116    
  stop_

  loop_
    _Datum.Type
    _Datum.Count
    _Datum.Entry_ID

    '1H chemical shifts'  88    20116    
  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

    3    .   .   2011-03-17    2009-12-31    update      BMRB      'PDBj annotated the coordinate file'  20116    
    2    .   .   2011-02-03    2009-12-31    update      BMRB      'update entry citation'               20116    
    1    .   .   2010-10-27    2009-12-31    original    author    'original release'                    20116    
  stop_

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

    BMRB    16660    'SUBSTANCE P IN WATER COMPLEXED WITH NK1R'                 20116    
    BMRB    20115    'Substance P 40 structures in water pH 5.5 298 K'          20116    
    BMRB    20117    'Substance P in isotropic q=0.25 DMPC/CHAPS/GM1 bicelles'  20116    
    PDB     2KSA     'BMRB Entry Tracking System'                               20116    
  stop_

save_

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


save_entry_citation
  _Citation.Sf_category                 citations
  _Citation.Sf_framecode                entry_citation
  _Citation.Entry_ID                    20116
  _Citation.ID                          1
  _Citation.Class                       'entry citation'
  _Citation.CAS_abstract_code           .
  _Citation.MEDLINE_UI_code             .
  _Citation.DOI                         .
  _Citation.PubMed_ID                   20937248
  _Citation.Full_citation               .
  _Citation.Title                       'NMR evidence of GM1-induced conformational change of Substance P using isotropic bicelles.'
  _Citation.Status                      published
  _Citation.Type                        journal
  _Citation.Journal_abbrev              'Biochim. Biophys. Acta'
  _Citation.Journal_name_full           'Biochimica et biophysica acta'
  _Citation.Journal_volume              1808
  _Citation.Journal_issue               1
  _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                  127
  _Citation.Page_last                   139
  _Citation.Year                        2011
  _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    Anindita           Gayen           .   .   .   20116    1    
    2    'Sudipto Kishore'  Goswami         .   .   .   20116    1    
    3    Chaitali           Mukhopadhyay    .   .   .   20116    1    
  stop_

save_

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


save_assembly
  _Assembly.Sf_category                      assembly
  _Assembly.Sf_framecode                     assembly
  _Assembly.Entry_ID                         20116
  _Assembly.ID                               1
  _Assembly.Name                             'Substance P in DMPC/CHAPS bicelles'
  _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    'Substance P'  1    $Substance_P   A    .   yes    native    no    no    no    neuromodulator    'NK1 receptor'  20116    1    
  stop_

  loop_
    _Assembly_bio_function.Biological_function
    _Assembly_bio_function.Entry_ID
    _Assembly_bio_function.Assembly_ID

    'interacts with NK1R'  20116    1    
    neuromodulator         20116    1    
  stop_

save_

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


save_Substance_P
  _Entity.Sf_category                      entity
  _Entity.Sf_framecode                     Substance_P
  _Entity.Entry_ID                         20116
  _Entity.ID                               1
  _Entity.BMRB_code                        .
  _Entity.Name                             Substance_P
  _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      RPKPQQFFGLM
  _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               11
  _Entity.Number_of_nonpolymer_components  .
  _Entity.Paramagnetic                     no
  _Entity.Thiol_state                      'not present'
  _Entity.Src_method                       .
  _Entity.Parent_entity_ID                 .
  _Entity.Fragment                         .
  _Entity.Mutation                         .
  _Entity.EC_number                        .
  _Entity.Calc_isoelectric_point           .
  _Entity.Formula_weight                   .
  _Entity.Formula_weight_exptl             .
  _Entity.Formula_weight_exptl_meth        .
  _Entity.Details                          .
  _Entity.DB_query_date                    .
  _Entity.DB_query_revised_last_date       .

  loop_
    _Entity_biological_function.Biological_function
    _Entity_biological_function.Entry_ID
    _Entity_biological_function.Entity_ID

    neuromodulator    20116    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     .   ARG    .   20116    1    
    2     .   PRO    .   20116    1    
    3     .   LYS    .   20116    1    
    4     .   PRO    .   20116    1    
    5     .   GLN    .   20116    1    
    6     .   GLN    .   20116    1    
    7     .   PHE    .   20116    1    
    8     .   PHE    .   20116    1    
    9     .   GLY    .   20116    1    
    10    .   LEU    .   20116    1    
    11    .   MET    .   20116    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

    .   ARG    1     1     20116    1    
    .   PRO    2     2     20116    1    
    .   LYS    3     3     20116    1    
    .   PRO    4     4     20116    1    
    .   GLN    5     5     20116    1    
    .   GLN    6     6     20116    1    
    .   PHE    7     7     20116    1    
    .   PHE    8     8     20116    1    
    .   GLY    9     9     20116    1    
    .   LEU    10    10    20116    1    
    .   MET    11    11    20116    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      20116
  _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    $Substance_P   .   9606    organism    .   'Homo sapiens'  Human    .   .   Eukaryota    Metazoa    Homo    sapiens    .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   20116    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      20116
  _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    $Substance_P   .   'recombinant technology'  .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   20116    1    
  stop_

save_

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


save_Substance_P_in_bicelle
  _Sample.Sf_category                     sample
  _Sample.Sf_framecode                    Substance_P_in_bicelle
  _Sample.Entry_ID                        20116
  _Sample.ID                              1
  _Sample.Type                            bicelle
  _Sample.Sub_type                        .
  _Sample.Details                         'substance p in DMPC/CHAPS q=0.25 bicelles pH 5.5 298 K'
  _Sample.Aggregate_sample_number         .
  _Sample.Solvent_system                  '90% H2O/10% D2O'
  _Sample.Preparation_date                .
  _Sample.Preparation_expiration_date     .
  _Sample.Polycrystallization_protocol    .
  _Sample.Single_crystal_protocol         .
  _Sample.Crystal_grow_apparatus          .
  _Sample.Crystal_grow_atmosphere         .
  _Sample.Crystal_grow_details            .
  _Sample.Crystal_grow_method             .
  _Sample.Crystal_grow_method_cit_ID      .
  _Sample.Crystal_grow_pH                 .
  _Sample.Crystal_grow_pH_range           .
  _Sample.Crystal_grow_pressure           .
  _Sample.Crystal_grow_pressure_esd       .
  _Sample.Crystal_grow_seeding            .
  _Sample.Crystal_grow_seeding_cit_ID     .
  _Sample.Crystal_grow_temp               .
  _Sample.Crystal_grow_temp_details       .
  _Sample.Crystal_grow_temp_esd           .
  _Sample.Crystal_grow_time               .
  _Sample.Oriented_sample_prep_protocol   .
  _Sample.Lyophilization_cryo_protectant  .
  _Sample.Storage_protocol                .

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

    1    'Substance P'          'natural abundance'  .   .   1    $Substance_P   .   .   3.7     .   .   mM    .   SIGMA    .   .   20116    1    
    2    'DMPC/CHAPS bicelles'  'natural abundance'  .   .   .    .              .   .   92.5    .   .   mM    .   SIGMA    .   .   20116    1    
    3    H2O                    'natural abundance'  .   .   .    .              .   .   .       .   .   mM    .   SIGMA    .   .   20116    1    
  stop_

save_

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


save_bicellar_solution
  _Sample_condition_list.Sf_category   sample_conditions
  _Sample_condition_list.Sf_framecode  bicellar_solution
  _Sample_condition_list.Entry_ID      20116
  _Sample_condition_list.ID            1
  _Sample_condition_list.Details       'DMPC/CHAPS bicelles'

  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             5.5    .   pH     20116    1    
    pressure       1      .   atm    20116    1    
    temperature    298    .   K      20116    1    
  stop_

save_

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


save_X-PLOR_NIH
  _Software.Sf_category   software
  _Software.Sf_framecode  X-PLOR_NIH
  _Software.Entry_ID      20116
  _Software.ID            1
  _Software.Name          'X-PLOR NIH'
  _Software.Version       .
  _Software.Details       .

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

    'Charles Schwieters'  .   .   20116    1    
  stop_

  loop_
    _Task.Task
    _Task.Entry_ID
    _Task.Software_ID

    refinement            20116    1    
    'structure solution'  20116    1    
  stop_

save_

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

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


save_spectrometer_1
  _NMR_spectrometer.Sf_category     NMR_spectrometer
  _NMR_spectrometer.Sf_framecode    spectrometer_1
  _NMR_spectrometer.Entry_ID        20116
  _NMR_spectrometer.ID              1
  _NMR_spectrometer.Details         .
  _NMR_spectrometer.Manufacturer    Bruker
  _NMR_spectrometer.Model           DRX
  _NMR_spectrometer.Serial_number   .
  _NMR_spectrometer.Field_strength  500

save_

save_NMR_spectrometer_list
  _NMR_spectrometer_list.Sf_category   NMR_spectrometer_list
  _NMR_spectrometer_list.Sf_framecode  NMR_spectrometer_list
  _NMR_spectrometer_list.Entry_ID      20116
  _NMR_spectrometer_list.ID            1

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

    1    spectrometer_1    Bruker    DRX    .   500    .   .   .   20116    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      20116
  _Experiment_list.ID            1
  _Experiment_list.Details       XWINNMR

  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    '2D 1H-1H TOCSY'  no    .   .   .   .   .   .   .   .   .   .   1    $Substance_P_in_bicelle   isotropic    .   .   1    $bicellar_solution   .   .   .   1    $spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   20116    1    
    2    '2D 1H-1H NOESY'  no    .   .   .   .   .   .   .   .   .   .   1    $Substance_P_in_bicelle   isotropic    .   .   1    $bicellar_solution   .   .   .   1    $spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   20116    1    
    3    '2D DQF-COSY'     no    .   .   .   .   .   .   .   .   .   .   1    $Substance_P_in_bicelle   isotropic    .   .   1    $bicellar_solution   .   .   .   1    $spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   20116    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      20116
  _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    DSS    'methyl protons'  .   .   .   .   ppm    0.00    internal    direct    1.000000000    .   .   .   .   .   .   .   .   .   20116    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_chem_shift_list_1
  _Assigned_chem_shift_list.Sf_category                  assigned_chemical_shifts
  _Assigned_chem_shift_list.Sf_framecode                 assigned_chem_shift_list_1
  _Assigned_chem_shift_list.Entry_ID                     20116
  _Assigned_chem_shift_list.ID                           1
  _Assigned_chem_shift_list.Sample_condition_list_ID     1
  _Assigned_chem_shift_list.Sample_condition_list_label  $bicellar_solution
  _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-1H TOCSY'  .   .   .   20116    1    
    3    '2D DQF-COSY'     .   .   .   20116    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    $X-PLOR_NIH   .   .   20116    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     ARG    HA      H    1    4.071    .   .   1    .   .   .   .   1     ARG    HA      .   20116    1    
    2     .   1    1    1     1     ARG    HB2     H    1    1.669    .   .   2    .   .   .   .   1     ARG    HB2     .   20116    1    
    3     .   1    1    1     1     ARG    HB3     H    1    1.695    .   .   2    .   .   .   .   1     ARG    HB3     .   20116    1    
    4     .   1    1    1     1     ARG    HD2     H    1    3.199    .   .   1    .   .   .   .   1     ARG    HD2     .   20116    1    
    5     .   1    1    1     1     ARG    HD3     H    1    3.199    .   .   1    .   .   .   .   1     ARG    HD3     .   20116    1    
    6     .   1    1    1     1     ARG    HG2     H    1    1.286    .   .   2    .   .   .   .   1     ARG    HG2     .   20116    1    
    7     .   1    1    1     1     ARG    HG3     H    1    1.286    .   .   2    .   .   .   .   1     ARG    HG3     .   20116    1    
    8     .   1    1    2     2     PRO    HA      H    1    4.444    .   .   1    .   .   .   .   2     PRO    HA      .   20116    1    
    9     .   1    1    2     2     PRO    HB2     H    1    1.982    .   .   2    .   .   .   .   2     PRO    HB2     .   20116    1    
    10    .   1    1    2     2     PRO    HB3     H    1    2.277    .   .   2    .   .   .   .   2     PRO    HB3     .   20116    1    
    11    .   1    1    2     2     PRO    HD2     H    1    3.549    .   .   2    .   .   .   .   2     PRO    HD2     .   20116    1    
    12    .   1    1    2     2     PRO    HD3     H    1    3.754    .   .   2    .   .   .   .   2     PRO    HD3     .   20116    1    
    13    .   1    1    2     2     PRO    HG2     H    1    1.823    .   .   2    .   .   .   .   2     PRO    HG2     .   20116    1    
    14    .   1    1    2     2     PRO    HG3     H    1    1.850    .   .   2    .   .   .   .   2     PRO    HG3     .   20116    1    
    15    .   1    1    3     3     LYS    H       H    1    8.463    .   .   1    .   .   .   .   3     LYS    H       .   20116    1    
    16    .   1    1    3     3     LYS    HA      H    1    4.515    .   .   1    .   .   .   .   3     LYS    HA      .   20116    1    
    17    .   1    1    3     3     LYS    HB2     H    1    1.833    .   .   1    .   .   .   .   3     LYS    HB2     .   20116    1    
    18    .   1    1    3     3     LYS    HB3     H    1    1.833    .   .   1    .   .   .   .   3     LYS    HB3     .   20116    1    
    19    .   1    1    3     3     LYS    HD2     H    1    1.669    .   .   1    .   .   .   .   3     LYS    HD2     .   20116    1    
    20    .   1    1    3     3     LYS    HD3     H    1    1.669    .   .   1    .   .   .   .   3     LYS    HD3     .   20116    1    
    21    .   1    1    3     3     LYS    HE2     H    1    2.964    .   .   1    .   .   .   .   3     LYS    HE2     .   20116    1    
    22    .   1    1    3     3     LYS    HE3     H    1    2.964    .   .   1    .   .   .   .   3     LYS    HE3     .   20116    1    
    23    .   1    1    3     3     LYS    HG2     H    1    1.444    .   .   1    .   .   .   .   3     LYS    HG2     .   20116    1    
    24    .   1    1    3     3     LYS    HG3     H    1    1.444    .   .   1    .   .   .   .   3     LYS    HG3     .   20116    1    
    25    .   1    1    4     4     PRO    HA      H    1    4.372    .   .   1    .   .   .   .   4     PRO    HA      .   20116    1    
    26    .   1    1    4     4     PRO    HB2     H    1    1.971    .   .   2    .   .   .   .   4     PRO    HB2     .   20116    1    
    27    .   1    1    4     4     PRO    HB3     H    1    2.279    .   .   2    .   .   .   .   4     PRO    HB3     .   20116    1    
    28    .   1    1    4     4     PRO    HD2     H    1    3.602    .   .   2    .   .   .   .   4     PRO    HD2     .   20116    1    
    29    .   1    1    4     4     PRO    HD3     H    1    3.811    .   .   2    .   .   .   .   4     PRO    HD3     .   20116    1    
    30    .   1    1    4     4     PRO    HG2     H    1    1.879    .   .   2    .   .   .   .   4     PRO    HG2     .   20116    1    
    31    .   1    1    4     4     PRO    HG3     H    1    2.286    .   .   2    .   .   .   .   4     PRO    HG3     .   20116    1    
    32    .   1    1    5     5     GLN    H       H    1    8.441    .   .   1    .   .   .   .   5     GLN    H       .   20116    1    
    33    .   1    1    5     5     GLN    HA      H    1    4.180    .   .   1    .   .   .   .   5     GLN    HA      .   20116    1    
    34    .   1    1    5     5     GLN    HB2     H    1    1.921    .   .   1    .   .   .   .   5     GLN    HB2     .   20116    1    
    35    .   1    1    5     5     GLN    HB3     H    1    1.921    .   .   1    .   .   .   .   5     GLN    HB3     .   20116    1    
    36    .   1    1    5     5     GLN    HE21    H    1    6.85     .   .   2    .   .   .   .   5     GLN    HE21    .   20116    1    
    37    .   1    1    5     5     GLN    HE22    H    1    7.494    .   .   2    .   .   .   .   5     GLN    HE22    .   20116    1    
    38    .   1    1    5     5     GLN    HG2     H    1    2.272    .   .   1    .   .   .   .   5     GLN    HG2     .   20116    1    
    39    .   1    1    5     5     GLN    HG3     H    1    2.272    .   .   1    .   .   .   .   5     GLN    HG3     .   20116    1    
    40    .   1    1    6     6     GLN    H       H    1    8.256    .   .   1    .   .   .   .   6     GLN    H       .   20116    1    
    41    .   1    1    6     6     GLN    HA      H    1    4.206    .   .   1    .   .   .   .   6     GLN    HA      .   20116    1    
    42    .   1    1    6     6     GLN    HB2     H    1    1.834    .   .   1    .   .   .   .   6     GLN    HB2     .   20116    1    
    43    .   1    1    6     6     GLN    HB3     H    1    1.834    .   .   1    .   .   .   .   6     GLN    HB3     .   20116    1    
    44    .   1    1    6     6     GLN    HE21    H    1    6.827    .   .   2    .   .   .   .   6     GLN    HE21    .   20116    1    
    45    .   1    1    6     6     GLN    HE22    H    1    7.422    .   .   2    .   .   .   .   6     GLN    HE22    .   20116    1    
    46    .   1    1    6     6     GLN    HG2     H    1    2.117    .   .   1    .   .   .   .   6     GLN    HG2     .   20116    1    
    47    .   1    1    6     6     GLN    HG3     H    1    2.117    .   .   1    .   .   .   .   6     GLN    HG3     .   20116    1    
    48    .   1    1    7     7     PHE    H       H    1    8.217    .   .   1    .   .   .   .   7     PHE    H       .   20116    1    
    49    .   1    1    7     7     PHE    HA      H    1    4.543    .   .   1    .   .   .   .   7     PHE    HA      .   20116    1    
    50    .   1    1    7     7     PHE    HB2     H    1    2.889    .   .   2    .   .   .   .   7     PHE    HB2     .   20116    1    
    51    .   1    1    7     7     PHE    HB3     H    1    3.008    .   .   2    .   .   .   .   7     PHE    HB3     .   20116    1    
    52    .   1    1    7     7     PHE    HD1     H    1    7.141    .   .   1    .   .   .   .   7     PHE    HD1     .   20116    1    
    53    .   1    1    7     7     PHE    HD2     H    1    7.141    .   .   1    .   .   .   .   7     PHE    HD2     .   20116    1    
    54    .   1    1    7     7     PHE    HE1     H    1    7.272    .   .   1    .   .   .   .   7     PHE    HE1     .   20116    1    
    55    .   1    1    7     7     PHE    HE2     H    1    7.272    .   .   1    .   .   .   .   7     PHE    HE2     .   20116    1    
    56    .   1    1    7     7     PHE    HZ      H    1    7.256    .   .   1    .   .   .   .   7     PHE    HZ      .   20116    1    
    57    .   1    1    8     8     PHE    H       H    1    8.216    .   .   1    .   .   .   .   8     PHE    H       .   20116    1    
    58    .   1    1    8     8     PHE    HA      H    1    4.564    .   .   1    .   .   .   .   8     PHE    HA      .   20116    1    
    59    .   1    1    8     8     PHE    HB2     H    1    2.889    .   .   2    .   .   .   .   8     PHE    HB2     .   20116    1    
    60    .   1    1    8     8     PHE    HB3     H    1    3.004    .   .   2    .   .   .   .   8     PHE    HB3     .   20116    1    
    61    .   1    1    8     8     PHE    HD1     H    1    7.224    .   .   1    .   .   .   .   8     PHE    HD1     .   20116    1    
    62    .   1    1    8     8     PHE    HD2     H    1    7.224    .   .   1    .   .   .   .   8     PHE    HD2     .   20116    1    
    63    .   1    1    8     8     PHE    HE1     H    1    7.312    .   .   1    .   .   .   .   8     PHE    HE1     .   20116    1    
    64    .   1    1    8     8     PHE    HE2     H    1    7.312    .   .   1    .   .   .   .   8     PHE    HE2     .   20116    1    
    65    .   1    1    8     8     PHE    HZ      H    1    7.30     .   .   1    .   .   .   .   8     PHE    HZ      .   20116    1    
    66    .   1    1    9     9     GLY    H       H    1    7.883    .   .   1    .   .   .   .   9     GLY    H       .   20116    1    
    67    .   1    1    9     9     GLY    HA2     H    1    3.788    .   .   1    .   .   .   .   9     GLY    HA2     .   20116    1    
    68    .   1    1    9     9     GLY    HA3     H    1    3.788    .   .   1    .   .   .   .   9     GLY    HA3     .   20116    1    
    69    .   1    1    10    10    LEU    H       H    1    8.081    .   .   1    .   .   .   .   10    LEU    H       .   20116    1    
    70    .   1    1    10    10    LEU    HA      H    1    4.320    .   .   1    .   .   .   .   10    LEU    HA      .   20116    1    
    71    .   1    1    10    10    LEU    HB2     H    1    1.607    .   .   1    .   .   .   .   10    LEU    HB2     .   20116    1    
    72    .   1    1    10    10    LEU    HB3     H    1    1.607    .   .   1    .   .   .   .   10    LEU    HB3     .   20116    1    
    73    .   1    1    10    10    LEU    HD11    H    1    0.838    .   .   1    .   .   .   .   10    LEU    MD1     .   20116    1    
    74    .   1    1    10    10    LEU    HD12    H    1    0.838    .   .   1    .   .   .   .   10    LEU    MD1     .   20116    1    
    75    .   1    1    10    10    LEU    HD13    H    1    0.838    .   .   1    .   .   .   .   10    LEU    MD1     .   20116    1    
    76    .   1    1    10    10    LEU    HD21    H    1    0.914    .   .   1    .   .   .   .   10    LEU    MD2     .   20116    1    
    77    .   1    1    10    10    LEU    HD22    H    1    0.914    .   .   1    .   .   .   .   10    LEU    MD2     .   20116    1    
    78    .   1    1    10    10    LEU    HD23    H    1    0.914    .   .   1    .   .   .   .   10    LEU    MD2     .   20116    1    
    79    .   1    1    10    10    LEU    HG      H    1    1.607    .   .   1    .   .   .   .   10    LEU    HG      .   20116    1    
    80    .   1    1    11    11    MET    H       H    1    8.259    .   .   1    .   .   .   .   11    MET    H       .   20116    1    
    81    .   1    1    11    11    MET    HA      H    1    4.418    .   .   1    .   .   .   .   11    MET    HA      .   20116    1    
    82    .   1    1    11    11    MET    HB2     H    1    2.018    .   .   2    .   .   .   .   11    MET    HB2     .   20116    1    
    83    .   1    1    11    11    MET    HB3     H    1    2.124    .   .   2    .   .   .   .   11    MET    HB3     .   20116    1    
    84    .   1    1    11    11    MET    HE1     H    1    7.073    .   .   1    .   .   .   .   11    MET    ME      .   20116    1    
    85    .   1    1    11    11    MET    HE2     H    1    7.073    .   .   1    .   .   .   .   11    MET    ME      .   20116    1    
    86    .   1    1    11    11    MET    HE3     H    1    7.073    .   .   1    .   .   .   .   11    MET    ME      .   20116    1    
    87    .   1    1    11    11    MET    HG2     H    1    2.473    .   .   2    .   .   .   .   11    MET    HG2     .   20116    1    
    88    .   1    1    11    11    MET    HG3     H    1    2.580    .   .   2    .   .   .   .   11    MET    HG3     .   20116    1    
  stop_

save_


##############################
#  Structure determinations  #
##############################

    ##########################
    #  Conformer statistics  #
    ##########################


save_conformer_statistics
  _Conformer_stat_list.Sf_category                       conformer_statistics
  _Conformer_stat_list.Sf_framecode                      conformer_statistics
  _Conformer_stat_list.Entry_ID                          20116
  _Conformer_stat_list.ID                                1
  _Conformer_stat_list.Text_data_format                  .
  _Conformer_stat_list.Text_data                         .
  _Conformer_stat_list.Original_conformer_stats_file_ID  .
  _Conformer_stat_list.Conf_family_coord_set_ID          1
  _Conformer_stat_list.Conf_family_coord_set_label       $ensemble_coordinates
  _Conformer_stat_list.Representative_conformer_ID       1
  _Conformer_stat_list.Representative_conformer_label    .
  _Conformer_stat_list.Conformer_calculated_total_num    150
  _Conformer_stat_list.Conformer_submitted_total_num     40
  _Conformer_stat_list.Conformer_selection_criteria      'structures with the least restraint violations'
  _Conformer_stat_list.Representative_conformer          1
  _Conformer_stat_list.Rep_conformer_selection_criteria  'randomly chosen'
  _Conformer_stat_list.Statistical_struct_param_details  .
  _Conformer_stat_list.Details                           .

save_

    #####################################
    #  Conformer family coordinate set  #
    #####################################


save_ensemble_coordinates
  _Conformer_family_coord_set.Sf_category                  conformer_family_coord_set
  _Conformer_family_coord_set.Sf_framecode                 ensemble_coordinates
  _Conformer_family_coord_set.Entry_ID                     20116
  _Conformer_family_coord_set.ID                           1
  _Conformer_family_coord_set.File_name                    .
  _Conformer_family_coord_set.Constraints_PDB_file_ID      .
  _Conformer_family_coord_set.PDB_accession_code           .
  _Conformer_family_coord_set.Sample_condition_list_ID     1
  _Conformer_family_coord_set.Sample_condition_list_label  $bicellar_solution
  _Conformer_family_coord_set.Atom_site_uncertainty_desc   .
  _Conformer_family_coord_set.Atom_site_ordered_flag_desc  .
  _Conformer_family_coord_set.Details                      .

  loop_
    _Conformer_family_refinement.Refine_method
    _Conformer_family_refinement.Refine_details
    _Conformer_family_refinement.Software_ID
    _Conformer_family_refinement.Software_label
    _Conformer_family_refinement.Entry_ID
    _Conformer_family_refinement.Conformer_family_coord_set_ID

    'simulated annealing'  SA    .   .   20116    1    
  stop_

  loop_
    _Conformer_family_coord_set_expt.Experiment_ID
    _Conformer_family_coord_set_expt.Experiment_name
    _Conformer_family_coord_set_expt.Sample_ID
    _Conformer_family_coord_set_expt.Sample_label
    _Conformer_family_coord_set_expt.Sample_state
    _Conformer_family_coord_set_expt.Entry_ID
    _Conformer_family_coord_set_expt.Conformer_family_coord_set_ID

    .   .   1    $Substance_P_in_bicelle   solution    20116    1    
  stop_

save_

###########################
#  Constraint Statistics  #
###########################


save_constraint_statistics
  _Constraint_stat_list.Sf_category                          constraint_statistics
  _Constraint_stat_list.Sf_framecode                         constraint_statistics
  _Constraint_stat_list.Entry_ID                             20116
  _Constraint_stat_list.ID                                   1
  _Constraint_stat_list.Details                              .
  _Constraint_stat_list.Text_data_format                     .
  _Constraint_stat_list.Text_data                            .
  _Constraint_stat_list.Stats_not_available                  .
  _Constraint_stat_list.NOE_interproton_dist_evaluation      .
  _Constraint_stat_list.NOE_pseudoatom_corrections           .
  _Constraint_stat_list.NOE_dist_averaging_method            r-6
  _Constraint_stat_list.ROE_interproton_dist_evaluation      .
  _Constraint_stat_list.ROE_pseudoatom_corrections           .
  _Constraint_stat_list.ROE_dist_averaging_method            .
  _Constraint_stat_list.NOE_tot_num                          119
  _Constraint_stat_list.RDC_tot_num                          .
  _Constraint_stat_list.Dihedral_angle_tot_num               .
  _Constraint_stat_list.Protein_dihedral_angle_tot_num       .
  _Constraint_stat_list.NA_dihedral_angle_tot_num            .
  _Constraint_stat_list.NOE_intraresidue_tot_num             67
  _Constraint_stat_list.NOE_sequential_tot_num               32
  _Constraint_stat_list.NOE_medium_range_tot_num             20
  _Constraint_stat_list.NOE_long_range_tot_num               0
  _Constraint_stat_list.NOE_unique_tot_num                   .
  _Constraint_stat_list.NOE_intraresidue_unique_tot_num      .
  _Constraint_stat_list.NOE_sequential_unique_tot_num        .
  _Constraint_stat_list.NOE_medium_range_unique_tot_num      .
  _Constraint_stat_list.NOE_long_range_unique_tot_num        .
  _Constraint_stat_list.NOE_unamb_intramol_tot_num           .
  _Constraint_stat_list.NOE_unamb_intermol_tot_num           .
  _Constraint_stat_list.NOE_ambig_intramol_tot_num           .
  _Constraint_stat_list.NOE_ambig_intermol_tot_num           .
  _Constraint_stat_list.NOE_interentity_tot_num              .
  _Constraint_stat_list.NOE_other_tot_num                    0
  _Constraint_stat_list.ROE_tot_num                          .
  _Constraint_stat_list.ROE_intraresidue_tot_num             .
  _Constraint_stat_list.ROE_sequential_tot_num               .
  _Constraint_stat_list.ROE_medium_range_tot_num             .
  _Constraint_stat_list.ROE_long_range_tot_num               .
  _Constraint_stat_list.ROE_unambig_intramol_tot_num         .
  _Constraint_stat_list.ROE_unambig_intermol_tot_num         .
  _Constraint_stat_list.ROE_ambig_intramol_tot_num           .
  _Constraint_stat_list.ROE_ambig_intermol_tot_num           .
  _Constraint_stat_list.ROE_other_tot_num                    .
  _Constraint_stat_list.RDC_HH_tot_num                       .
  _Constraint_stat_list.RDC_HNC_tot_num                      .
  _Constraint_stat_list.RDC_NH_tot_num                       .
  _Constraint_stat_list.RDC_CC_tot_num                       .
  _Constraint_stat_list.RDC_CN_i_1_tot_num                   .
  _Constraint_stat_list.RDC_CAHA_tot_num                     .
  _Constraint_stat_list.RDC_HNHA_tot_num                     .
  _Constraint_stat_list.RDC_HNHA_i_1_tot_num                 .
  _Constraint_stat_list.RDC_CAC_tot_num                      .
  _Constraint_stat_list.RDC_CAN_tot_num                      .
  _Constraint_stat_list.RDC_intraresidue_tot_num             .
  _Constraint_stat_list.RDC_sequential_tot_num               .
  _Constraint_stat_list.RDC_medium_range_tot_num             .
  _Constraint_stat_list.RDC_long_range_tot_num               .
  _Constraint_stat_list.RDC_other_tot_num                    .
  _Constraint_stat_list.RDC_unambig_intramol_tot_num         .
  _Constraint_stat_list.RDC_unambig_intermol_tot_num         .
  _Constraint_stat_list.RDC_ambig_intramol_tot_num           .
  _Constraint_stat_list.RDC_ambig_intermol_tot_num           .
  _Constraint_stat_list.RDC_intermol_tot_num                 .
  _Constraint_stat_list.Protein_phi_angle_tot_num            .
  _Constraint_stat_list.Protein_psi_angle_tot_num            .
  _Constraint_stat_list.Protein_chi_one_angle_tot_num        .
  _Constraint_stat_list.Protein_other_angle_tot_num          .
  _Constraint_stat_list.Protein_ambig_dihedral_tot_num       .
  _Constraint_stat_list.Protein_other_tot_num                .
  _Constraint_stat_list.NA_alpha_angle_tot_num               .
  _Constraint_stat_list.NA_beta_angle_tot_num                .
  _Constraint_stat_list.NA_gamma_angle_tot_num               .
  _Constraint_stat_list.NA_delta_angle_tot_num               .
  _Constraint_stat_list.NA_epsilon_angle_tot_num             .
  _Constraint_stat_list.NA_chi_angle_tot_num                 .
  _Constraint_stat_list.NA_sugar_pucker_tot_num              .
  _Constraint_stat_list.NA_other_angle_tot_num               .
  _Constraint_stat_list.NA_amb_dihedral_angle_tot_num        .
  _Constraint_stat_list.NA_other_tot_num                     .
  _Constraint_stat_list.H_bonds_constrained_tot_num          .
  _Constraint_stat_list.Constr_def_H_bonds_tot_num           .
  _Constraint_stat_list.SS_bonds_constrained_tot_num         .
  _Constraint_stat_list.Constr_def_SS_bonds_tot_num          .
  _Constraint_stat_list.Derived_coupling_const_tot_num       .
  _Constraint_stat_list.Derived_CACB_chem_shift_tot_num      .
  _Constraint_stat_list.Derived_1H_chem_shifts_tot_num       .
  _Constraint_stat_list.Derived_photo_cidnps_tot_num         .
  _Constraint_stat_list.Derived_paramag_relax_tot_num        .
  _Constraint_stat_list.Assumed_distances_tot_num            .
  _Constraint_stat_list.Assumed_angles_tot_num               .
  _Constraint_stat_list.Constraints_per_residue_avg          .
  _Constraint_stat_list.Constr_violations_per_residue_avg    .
  _Constraint_stat_list.Dist_constr_violat_stat_calc_method  .

  loop_
    _Constraint_stats_constr_list.Constraint_list_category
    _Constraint_stats_constr_list.Constraint_list_ID
    _Constraint_stats_constr_list.Constraint_list_label
    _Constraint_stats_constr_list.Entry_ID
    _Constraint_stats_constr_list.Constraint_stat_list_ID

    roe    1    .   20116    1    
  stop_

  loop_
    _Constraint_file.ID
    _Constraint_file.Constraint_filename
    _Constraint_file.Software_ID
    _Constraint_file.Software_label
    _Constraint_file.Software_name
    _Constraint_file.Block_ID
    _Constraint_file.Constraint_type
    _Constraint_file.Constraint_subtype
    _Constraint_file.Constraint_subsubtype
    _Constraint_file.Constraint_number
    _Constraint_file.Entry_ID
    _Constraint_file.Constraint_stat_list_ID

    1    SPB_ROE.tbl    1    .   X-PLOR_NIH    .   distance    NOE    simple    119    20116    1    
  stop_

save_