data_52500


#######################
#  Entry information  #
#######################
save_entry_information_1
   _Entry.Sf_category                    entry_information
   _Entry.Sf_framecode                   entry_information_1
   _Entry.ID                             52500
   _Entry.Title
;
5x DPR1 dipeptide repeat with sequence (L-Tyr, D-Pip)5
;
   _Entry.Type                           macromolecule
   _Entry.Version_type                   original
   _Entry.Submission_date                2024-06-10
   _Entry.Accession_date                 2024-06-10
   _Entry.Last_release_date              2024-06-19
   _Entry.Original_release_date          2024-06-19
   _Entry.Origination                    author
   _Entry.Format_name                    .
   _Entry.NMR_STAR_version               3.2.14.0
   _Entry.NMR_STAR_dict_location         .
   _Entry.Original_NMR_STAR_version      3.1
   _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
;
Chemical shift assignments for non-canonical dipeptide repeat DPR1 (L-Tyr, D-Pip)5 in 2:1 acetonitrile-d3 and H2O at 283 K.
Residue specific assignments have not been made.
;
   _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   Theresa   Ramelot      .   A.   .   0000-0002-0335-1573   52500
      2   Gaetano   Montelione   .   T.   .   0000-0002-9440-3059   52500
   stop_

   loop_
      _Data_set.Type
      _Data_set.Count
      _Data_set.Entry_ID

      assigned_chemical_shifts   1   52500
   stop_

   loop_
      _Datum.Type
      _Datum.Count
      _Datum.Entry_ID

      '1H chemical shifts'   85   52500
   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   .   .   2024-10-14   2024-06-07   update     BMRB     'update entry citation'   52500
      1   .   .   2024-07-08   2024-06-07   original   author   'original release'        52500
   stop_

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

      BMRB   52496   '3x DPR1 dipeptide repeat with sequence (L-Tyr, D-Pip)3'    52500
      BMRB   52497   '1x DPR1 dipeptide repeat with sequence (L-Tyr, D-Pip)1'    52500
      BMRB   52499   '1x DPR2 dipeptide repeat with sequence (AMPA, L-Pro)1'     52500
      BMRB   52504   '10x DPR2 dipeptide repeat with sequence (AMPA, L-Pro)10'   52500
   stop_
save_


###############
#  Citations  #
###############
save_citations_1
   _Citation.Sf_category                  citations
   _Citation.Sf_framecode                 citations_1
   _Citation.Entry_ID                     52500
   _Citation.ID                           1
   _Citation.Name                         .
   _Citation.Class                        'entry citation'
   _Citation.CAS_abstract_code            .
   _Citation.MEDLINE_UI_code              .
   _Citation.PubMed_ID                    39231524
   _Citation.DOI                          .
   _Citation.Full_citation                .
   _Citation.Title
;
Enumerative Discovery of Noncanonical Polypeptide Secondary Structures
;
   _Citation.Status                       published
   _Citation.Type                         journal
   _Citation.Journal_abbrev               'J. Am. Chem. Soc.'
   _Citation.Journal_name_full            'Journal of the American Chemical Society'
   _Citation.Journal_volume               146
   _Citation.Journal_issue                37
   _Citation.Journal_ASTM                 .
   _Citation.Journal_ISSN                 1520-5126
   _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                   25501
   _Citation.Page_last                    25512
   _Citation.Year                         2024
   _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    Adam       Moyer        A.   P.   .   .   52500   1
      2    Theresa    Ramelot      T.   A.   .   .   52500   1
      3    Mariano    Curti        M.   .    .   .   52500   1
      4    Margaret   Eastman      M.   A.   .   .   52500   1
      5    Alex       Kang         A.   .    .   .   52500   1
      6    Asim       Bera         A.   K.   .   .   52500   1
      7    Roberto    Tejero       R.   .    .   .   52500   1
      8    Patrick    Salveson     P.   J.   .   .   52500   1
      9    Carles     Curutchet    C.   .    .   .   52500   1
      10   Elisabet   Romero       E.   .    .   .   52500   1
      11   Gaetano    Montelione   G.   T.   .   .   52500   1
      12   David      Baker        D.   .    .   .   52500   1
   stop_

   loop_
      _Citation_keyword.Keyword
      _Citation_keyword.Entry_ID
      _Citation_keyword.Citation_ID

      'non-canonical amino acids, dipeptide repeat, peptide design'   52500   1
   stop_
save_


#############################################
#  Molecular system (assembly) description  #
#############################################
save_assembly_1
   _Assembly.Sf_category                       assembly
   _Assembly.Sf_framecode                      assembly_1
   _Assembly.Entry_ID                          52500
   _Assembly.ID                                1
   _Assembly.Name                              DPR1
   _Assembly.BMRB_code                         .
   _Assembly.Number_of_components              1
   _Assembly.Organic_ligands                   0
   _Assembly.Metal_ions                        0
   _Assembly.Non_standard_bonds                no
   _Assembly.Ambiguous_conformational_states   no
   _Assembly.Ambiguous_chem_comp_sites         .
   _Assembly.Molecules_in_chemical_exchange    no
   _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   DPR1   1   $entity_1   .   .   yes   native   no   no   .   .   .   52500   1
   stop_
save_


    ####################################
    #  Biological polymers and ligands #
    ####################################
save_entity_1
   _Entity.Sf_category                       entity
   _Entity.Sf_framecode                      entity_1
   _Entity.Entry_ID                          52500
   _Entity.ID                                1
   _Entity.BMRB_code                         .
   _Entity.Name                              entity_1
   _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
;
XYXYXYXYXYX
;
   _Entity.Target_identifier                 .
   _Entity.Polymer_author_defined_seq        .
   _Entity.Polymer_author_seq_details        'ACE TYR CPI TYR CPI TYR CPI TYR CPI TYR CPI NME'
   _Entity.Ambiguous_conformational_states   no
   _Entity.Ambiguous_chem_comp_sites         yes
   _Entity.Nstd_monomer                      yes
   _Entity.Nstd_chirality                    yes
   _Entity.Nstd_linkage                      no
   _Entity.Nonpolymer_comp_ID                .
   _Entity.Nonpolymer_comp_label             .
   _Entity.Number_of_monomers                12
   _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                           'Designed dipeptide repeat'
   _Entity.DB_query_date                     .
   _Entity.DB_query_revised_last_date        .

   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   yes   PDB_Dev   00000375   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   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    .   ACE   .   52500   1
      2    .   TYR   .   52500   1
      3    .   CPI   .   52500   1
      4    .   TYR   .   52500   1
      5    .   CPI   .   52500   1
      6    .   TYR   .   52500   1
      7    .   CPI   .   52500   1
      8    .   TYR   .   52500   1
      9    .   CPI   .   52500   1
      10   .   TYR   .   52500   1
      11   .   CPI   .   52500   1
      12   .   NME   .   52500   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

      .   ACE   1    1    52500   1
      .   TYR   2    2    52500   1
      .   CPI   3    3    52500   1
      .   TYR   4    4    52500   1
      .   CPI   5    5    52500   1
      .   TYR   6    6    52500   1
      .   CPI   7    7    52500   1
      .   TYR   8    8    52500   1
      .   CPI   9    9    52500   1
      .   TYR   10   10   52500   1
      .   CPI   11   11   52500   1
      .   NME   12   12   52500   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       52500
   _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   .   .   synthetic   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   'Synthesized WuXi AppTec.'   52500   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       52500
   _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   .   'chemical synthesis'   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   'WuXi AppTec'   52500   1
   stop_
save_


    #################################
    #  Polymer residues and ligands #
    #################################
save_chem_comp_ACE
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_ACE
   _Chem_comp.Entry_ID                          52500
   _Chem_comp.ID                                ACE
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              'ACETYL GROUP'
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         ACE
   _Chem_comp.PDB_code                          ACE
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2020-07-10
   _Chem_comp.Modified_date                     2020-07-10
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          ACU
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 ACE
   _Chem_comp.Number_atoms_all                  7
   _Chem_comp.Number_atoms_nh                   3
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C2H4O/c1-2-3/h2H,1H3
   _Chem_comp.Mon_nstd_flag                     no
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           'C2 H4 O'
   _Chem_comp.Formula_weight                    44.053
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         .
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         .
   _Chem_comp.Processing_site                   EBI
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

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

      CC=O                            SMILES             CACTVS                 3.341   52500   ACE
      CC=O                            SMILES             'OpenEye OEToolkits'   1.5.0   52500   ACE
      CC=O                            SMILES_CANONICAL   CACTVS                 3.341   52500   ACE
      CC=O                            SMILES_CANONICAL   'OpenEye OEToolkits'   1.5.0   52500   ACE
      IKHGUXGNUITLKF-UHFFFAOYSA-N     InChIKey           InChI                  1.03    52500   ACE
      InChI=1S/C2H4O/c1-2-3/h2H,1H3   InChI              InChI                  1.03    52500   ACE
      O=CC                            SMILES             ACDLabs                10.04   52500   ACE
   stop_

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

      acetaldehyde   'SYSTEMATIC NAME'   ACDLabs                10.04   52500   ACE
      ethanal        'SYSTEMATIC NAME'   'OpenEye OEToolkits'   1.5.0   52500   ACE
   stop_

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

      C     C     C     C     .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   0.772    .   -10.072   .   6.578   .   -0.133   0.453    0.000    1   .   52500   ACE
      O     O     O     O     .   O   .   .   N   0   .   .   .   1   N   N   .   .   .   .   1.973    .   -10.223   .   6.862   .   -1.113   -0.252   0.000    2   .   52500   ACE
      CH3   CH3   CH3   CH3   .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   -0.322   .   -10.677   .   7.405   .   1.241    -0.167   0.000    3   .   52500   ACE
      H     H     H     H     .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   0.685    .   -9.453    .   5.669   .   -0.240   1.528    0.000    4   .   52500   ACE
      H1    H1    H1    1H    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   -1.191   .   -10.444   .   7.018   .   1.360    -0.785   0.890    5   .   52500   ACE
      H2    H2    H2    2H    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   -0.269   .   -10.331   .   8.320   .   1.360    -0.785   -0.890   6   .   52500   ACE
      H3    H3    H3    3H    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   -0.221   .   -11.652   .   7.418   .   1.995    0.620    0.000    7   .   52500   ACE
   stop_

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

      1   .   DOUB   C     O     N   N   1   .   52500   ACE
      2   .   SING   C     CH3   N   N   2   .   52500   ACE
      3   .   SING   C     H     N   N   3   .   52500   ACE
      4   .   SING   CH3   H1    N   N   4   .   52500   ACE
      5   .   SING   CH3   H2    N   N   5   .   52500   ACE
      6   .   SING   CH3   H3    N   N   6   .   52500   ACE
   stop_
save_

save_chem_comp_CPI
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_CPI
   _Chem_comp.Entry_ID                          52500
   _Chem_comp.ID                                CPI
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              6-CARBOXYPIPERIDINE
   _Chem_comp.Type                              'D-PEPTIDE LINKING'
   _Chem_comp.BMRB_code                         CPI
   _Chem_comp.PDB_code                          CPI
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2020-07-10
   _Chem_comp.Modified_date                     2020-07-10
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   X
   _Chem_comp.Three_letter_code                 CPI
   _Chem_comp.Number_atoms_all                  20
   _Chem_comp.Number_atoms_nh                   9
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1
   _Chem_comp.Mon_nstd_flag                     no
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           'C6 H11 N O2'
   _Chem_comp.Formula_weight                    129.157
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         Corina
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         1EOJ
   _Chem_comp.Processing_site                   RCSB
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

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

      C1CCNC(C1)C(=O)O                                                       SMILES             'OpenEye OEToolkits'   1.7.0   52500   CPI
      C1CCN[C@H](C1)C(=O)O                                                   SMILES_CANONICAL   'OpenEye OEToolkits'   1.7.0   52500   CPI
      HXEACLLIILLPRG-RXMQYKEDSA-N                                            InChIKey           InChI                  1.03    52500   CPI
      InChI=1S/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m1/s1   InChI              InChI                  1.03    52500   CPI
      O=C(O)C1NCCCC1                                                         SMILES             ACDLabs                12.01   52500   CPI
      OC(=O)[C@H]1CCCCN1                                                     SMILES_CANONICAL   CACTVS                 3.370   52500   CPI
      OC(=O)[CH]1CCCCN1                                                      SMILES             CACTVS                 3.370   52500   CPI
   stop_

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

      '(2R)-piperidine-2-carboxylic acid'   'SYSTEMATIC NAME'   ACDLabs                12.01   52500   CPI
      '(2R)-piperidine-2-carboxylic acid'   'SYSTEMATIC NAME'   'OpenEye OEToolkits'   1.7.0   52500   CPI
   stop_

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

      N     N     N     N1    .   N   .   .   N   0   .   .   .   1   N   N   .   .   .   .   17.321   .   16.825   .   20.569   .   -0.451   -1.193   0.088    1    .   52500   CPI
      CE    CE    CE    C2    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   18.085   .   18.075   .   20.767   .   -1.864   -1.122   0.483    2    .   52500   CPI
      CD    CD    CD    C3    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   19.501   .   17.661   .   20.756   .   -2.563   -0.017   -0.313   3    .   52500   CPI
      CG    CG    CG    C4    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   19.674   .   17.312   .   19.403   .   -1.869   1.320    -0.039   4    .   52500   CPI
      CB    CB    CB    C5    .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   18.893   .   16.165   .   18.923   .   -0.389   1.204    -0.414   5    .   52500   CPI
      CA    CA    CA    C6    .   C   .   .   R   0   .   .   .   1   N   N   .   .   .   .   17.377   .   16.317   .   19.193   .   0.247    0.064    0.385    6    .   52500   CPI
      C     C     C     C     .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   16.680   .   17.305   .   18.245   .   1.699    -0.067   0.004    7    .   52500   CPI
      O     O     O     O     .   O   .   .   N   0   .   .   .   1   N   N   .   .   .   .   15.870   .   18.069   .   18.711   .   2.045    -0.922   -0.776   8    .   52500   CPI
      H     H     H     HN1   .   H   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   17.703   .   16.127   .   21.175   .   0.009    -1.975   0.529    9    .   52500   CPI
      HE2   HE2   HE2   H21   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   17.878   .   18.795   .   19.962   .   -2.347   -2.077   0.280    10   .   52500   CPI
      HE3   HE3   HE3   H22   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   17.821   .   18.552   .   21.723   .   -1.932   -0.900   1.548    11   .   52500   CPI
      HD2   HD2   HD2   H31   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   20.176   .   18.472   .   21.068   .   -2.507   -0.245   -1.377   12   .   52500   CPI
      HD3   HD3   HD3   H32   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   19.695   .   16.816   .   21.433   .   -3.607   0.046    -0.008   13   .   52500   CPI
      HG2   HG2   HG2   H41   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   19.378   .   18.184   .   18.801   .   -2.336   2.102    -0.638   14   .   52500   CPI
      HG3   HG3   HG3   H42   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   20.737   .   17.065   .   19.263   .   -1.958   1.567    1.019    15   .   52500   CPI
      HB2   HB2   HB2   H51   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   19.044   .   16.072   .   17.837   .   -0.299   0.995    -1.480   16   .   52500   CPI
      HB3   HB3   HB3   H52   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   19.249   .   15.262   .   19.441   .   0.120    2.139    -0.182   17   .   52500   CPI
      HA    HA    HA    H6    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   16.854   .   15.362   .   19.037   .   0.169    0.280    1.450    18   .   52500   CPI
      OXT   OXT   OXT   OXT   .   O   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   17.001   .   17.300   .   16.943   .   2.609    0.767    0.531    19   .   52500   CPI
      HXT   HXT   HXT   HXT   .   H   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   16.501   .   17.969   .   16.491   .   3.529    0.645    0.257    20   .   52500   CPI
   stop_

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

      1    .   SING   N     CE    N   N   1    .   52500   CPI
      2    .   SING   N     CA    N   N   2    .   52500   CPI
      3    .   SING   N     H     N   N   3    .   52500   CPI
      4    .   SING   CE    CD    N   N   4    .   52500   CPI
      5    .   SING   CE    HE2   N   N   5    .   52500   CPI
      6    .   SING   CE    HE3   N   N   6    .   52500   CPI
      7    .   SING   CD    CG    N   N   7    .   52500   CPI
      8    .   SING   CD    HD2   N   N   8    .   52500   CPI
      9    .   SING   CD    HD3   N   N   9    .   52500   CPI
      10   .   SING   CG    CB    N   N   10   .   52500   CPI
      11   .   SING   CG    HG2   N   N   11   .   52500   CPI
      12   .   SING   CG    HG3   N   N   12   .   52500   CPI
      13   .   SING   CB    CA    N   N   13   .   52500   CPI
      14   .   SING   CB    HB2   N   N   14   .   52500   CPI
      15   .   SING   CB    HB3   N   N   15   .   52500   CPI
      16   .   SING   CA    C     N   N   16   .   52500   CPI
      17   .   SING   CA    HA    N   N   17   .   52500   CPI
      18   .   DOUB   C     O     N   N   18   .   52500   CPI
      19   .   SING   C     OXT   N   N   19   .   52500   CPI
      20   .   SING   OXT   HXT   N   N   20   .   52500   CPI
   stop_
save_

save_chem_comp_NME
   _Chem_comp.Sf_category                       chem_comp
   _Chem_comp.Sf_framecode                      chem_comp_NME
   _Chem_comp.Entry_ID                          52500
   _Chem_comp.ID                                NME
   _Chem_comp.Provenance                        PDB
   _Chem_comp.Name                              METHYLAMINE
   _Chem_comp.Type                              NON-POLYMER
   _Chem_comp.BMRB_code                         NME
   _Chem_comp.PDB_code                          NME
   _Chem_comp.Ambiguous_flag                    no
   _Chem_comp.Initial_date                      2020-07-10
   _Chem_comp.Modified_date                     2020-07-10
   _Chem_comp.Release_status                    REL
   _Chem_comp.Replaced_by                       .
   _Chem_comp.Replaces                          .
   _Chem_comp.One_letter_code                   .
   _Chem_comp.Three_letter_code                 NME
   _Chem_comp.Number_atoms_all                  7
   _Chem_comp.Number_atoms_nh                   2
   _Chem_comp.Atom_nomenclature_source          .
   _Chem_comp.PubChem_code                      .
   _Chem_comp.Subcomponent_list                 .
   _Chem_comp.InChI_code                        InChI=1S/CH5N/c1-2/h2H2,1H3
   _Chem_comp.Mon_nstd_flag                     no
   _Chem_comp.Mon_nstd_class                    .
   _Chem_comp.Mon_nstd_details                  .
   _Chem_comp.Mon_nstd_parent                   .
   _Chem_comp.Mon_nstd_parent_comp_ID           .
   _Chem_comp.Std_deriv_one_letter_code         .
   _Chem_comp.Std_deriv_three_letter_code       .
   _Chem_comp.Std_deriv_BMRB_code               .
   _Chem_comp.Std_deriv_PDB_code                .
   _Chem_comp.Std_deriv_chem_comp_name          .
   _Chem_comp.Synonyms                          .
   _Chem_comp.Formal_charge                     0
   _Chem_comp.Paramagnetic                      .
   _Chem_comp.Aromatic                          no
   _Chem_comp.Formula                           'C H5 N'
   _Chem_comp.Formula_weight                    31.057
   _Chem_comp.Formula_mono_iso_wt_nat           .
   _Chem_comp.Formula_mono_iso_wt_13C           .
   _Chem_comp.Formula_mono_iso_wt_15N           .
   _Chem_comp.Formula_mono_iso_wt_13C_15N       .
   _Chem_comp.Image_file_name                   .
   _Chem_comp.Image_file_format                 .
   _Chem_comp.Topo_file_name                    .
   _Chem_comp.Topo_file_format                  .
   _Chem_comp.Struct_file_name                  .
   _Chem_comp.Struct_file_format                .
   _Chem_comp.Stereochem_param_file_name        .
   _Chem_comp.Stereochem_param_file_format      .
   _Chem_comp.Model_details                     .
   _Chem_comp.Model_erf                         .
   _Chem_comp.Model_source                      .
   _Chem_comp.Model_coordinates_details         .
   _Chem_comp.Model_coordinates_missing_flag    no
   _Chem_comp.Ideal_coordinates_details         Corina
   _Chem_comp.Ideal_coordinates_missing_flag    no
   _Chem_comp.Model_coordinates_db_code         1APW
   _Chem_comp.Processing_site                   RCSB
   _Chem_comp.Vendor                            .
   _Chem_comp.Vendor_product_code               .
   _Chem_comp.Details                           .
   _Chem_comp.DB_query_date                     .
   _Chem_comp.DB_last_query_revised_last_date   .

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

      BAVYZALUXZFZLV-UHFFFAOYSA-N   InChIKey           InChI                  1.03    52500   NME
      CN                            SMILES             CACTVS                 3.370   52500   NME
      CN                            SMILES             'OpenEye OEToolkits'   1.7.0   52500   NME
      CN                            SMILES_CANONICAL   CACTVS                 3.370   52500   NME
      CN                            SMILES_CANONICAL   'OpenEye OEToolkits'   1.7.0   52500   NME
      InChI=1S/CH5N/c1-2/h2H2,1H3   InChI              InChI                  1.03    52500   NME
      NC                            SMILES             ACDLabs                12.01   52500   NME
   stop_

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

      methanamine   'SYSTEMATIC NAME'   ACDLabs                12.01   52500   NME
      methanamine   'SYSTEMATIC NAME'   'OpenEye OEToolkits'   1.7.0   52500   NME
   stop_

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

      N     N     N     N     .   N   .   .   N   0   .   .   .   1   N   N   .   .   .   .   25.525   .   12.865   .   23.856   .   0.720    0.000    -0.067   1   .   52500   NME
      C     C     C     C     .   C   .   .   N   0   .   .   .   1   N   N   .   .   .   .   26.662   .   12.636   .   24.801   .   -0.747   -0.000   0.011    2   .   52500   NME
      HN1   HN1   HN1   HN1   .   H   .   .   N   0   .   .   .   1   N   Y   .   .   .   .   24.669   .   12.916   .   24.370   .   1.105    0.832    0.356    3   .   52500   NME
      HN2   HN2   HN2   HN2   .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   25.669   .   13.723   .   23.363   .   1.105    -0.831   0.356    4   .   52500   NME
      H1    H1    H1    H1    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   27.604   .   12.580   .   24.236   .   -1.138   -0.872   -0.513   5   .   52500   NME
      H2    H2    H2    H2    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   26.715   .   13.468   .   25.519   .   -1.055   -0.036   1.056    6   .   52500   NME
      H3    H3    H3    H3    .   H   .   .   N   0   .   .   .   1   N   N   .   .   .   .   26.503   .   11.692   .   25.343   .   -1.135   0.907    -0.452   7   .   52500   NME
   stop_

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

      1   .   SING   N   C     N   N   1   .   52500   NME
      2   .   SING   N   HN1   N   N   2   .   52500   NME
      3   .   SING   N   HN2   N   N   3   .   52500   NME
      4   .   SING   C   H1    N   N   4   .   52500   NME
      5   .   SING   C   H2    N   N   5   .   52500   NME
      6   .   SING   C   H3    N   N   6   .   52500   NME
   stop_
save_


#####################################
#  Sample contents and methodology  #
#####################################
	 
    ########################
    #  Sample description  #
    ########################
save_sample_1
   _Sample.Sf_category                      sample
   _Sample.Sf_framecode                     sample_1
   _Sample.Entry_ID                         52500
   _Sample.ID                               1
   _Sample.Name                             1
   _Sample.Type                             solution
   _Sample.Sub_type                         .
   _Sample.Details                          '~2 mg in 2:1acetonitrile-d3 and H2O'
   _Sample.Aggregate_sample_number          1
   _Sample.Solvent_system                   "67% CD3CN 33% H2O'"
   _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   DPR1   'natural abundance'   .   .   1   $entity_1   .   .   2   .   .   mg/mL   1   .   .   .   52500   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       52500
   _Sample_condition_list.ID             1
   _Sample_condition_list.Name           283K
   _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'   0     0   mM    52500   1
      pressure           1     .   atm   52500   1
      temperature        283   1   K     52500   1
   stop_
save_

save_sample_conditions_2
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_2
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             2
   _Sample_condition_list.Name           298K
   _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'   0     0   mM    52500   2
      pressure           1     .   atm   52500   2
      temperature        298   1   K     52500   2
   stop_
save_

save_sample_conditions_3
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_3
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             3
   _Sample_condition_list.Name           313K
   _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'   0     0   mM    52500   3
      pressure           1     .   atm   52500   3
      temperature        313   1   K     52500   3
   stop_
save_

save_sample_conditions_4
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_4
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             4
   _Sample_condition_list.Name           293K
   _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'   0     0   mM    52500   4
      pressure           1     .   atm   52500   4
      temperature        293   1   K     52500   4
   stop_
save_

save_sample_conditions_5
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_5
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             5
   _Sample_condition_list.Name           303K
   _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'   0     0   mM    52500   5
      pressure           1     .   atm   52500   5
      temperature        303   1   K     52500   5
   stop_
save_

save_sample_conditions_6
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_6
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             6
   _Sample_condition_list.Name           323K
   _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'   0     0   mM    52500   6
      pressure           1     .   atm   52500   6
      temperature        323   1   K     52500   6
   stop_
save_

save_sample_conditions_7
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_7
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             7
   _Sample_condition_list.Name           333K
   _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'   0     0   mM    52500   7
      pressure           1     .   atm   52500   7
      temperature        333   1   K     52500   7
   stop_
save_

save_sample_conditions_9
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_9
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             8
   _Sample_condition_list.Name           343K
   _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'   0     0   mM    52500   8
      pressure           1     .   atm   52500   8
      temperature        343   1   K     52500   8
   stop_
save_

save_sample_conditions_8
   _Sample_condition_list.Sf_category    sample_conditions
   _Sample_condition_list.Sf_framecode   sample_conditions_8
   _Sample_condition_list.Entry_ID       52500
   _Sample_condition_list.ID             9
   _Sample_condition_list.Name           348K
   _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'   0     0   mM    52500   9
      pressure           1     .   atm   52500   9
      temperature        348   1   K     52500   9
   stop_
save_


############################
#  Computer software used  #
############################
save_software_1
   _Software.Sf_category    software
   _Software.Sf_framecode   software_1
   _Software.Entry_ID       52500
   _Software.ID             1
   _Software.Type           .
   _Software.Name           TOPSPIN
   _Software.Version        4.0.9
   _Software.DOI            .
   _Software.Details        'Bruker NMR acquisition software'

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

      collection   .   52500   1
   stop_
save_

save_software_2
   _Software.Sf_category    software
   _Software.Sf_framecode   software_2
   _Software.Entry_ID       52500
   _Software.ID             2
   _Software.Type           .
   _Software.Name           NMRPipe
   _Software.Version        10.9
   _Software.DOI            .
   _Software.Details        'Frank Delaglio'

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

      'data processing'   .   52500   2
   stop_
save_

save_software_3
   _Software.Sf_category    software
   _Software.Sf_framecode   software_3
   _Software.Entry_ID       52500
   _Software.ID             3
   _Software.Type           .
   _Software.Name           POKY
   _Software.Version        20220114
   _Software.DOI            .
   _Software.Details
;
Woonghee Lee
https://sites.google.com/view/pokynmr
;

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

      'data analysis'   .   52500   3
   stop_
save_

save_software_4
   _Software.Sf_category    software
   _Software.Sf_framecode   software_4
   _Software.Entry_ID       52500
   _Software.ID             4
   _Software.Type           .
   _Software.Name           PDBStat
   _Software.Version        5.21
   _Software.DOI            .
   _Software.Details        'Roberto Tejero'

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

      'peak simulation'   .   52500   4
   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         52500
   _NMR_spectrometer.ID               1
   _NMR_spectrometer.Name             600MHz-Pharaoh
   _NMR_spectrometer.Details          .
   _NMR_spectrometer.Manufacturer     Bruker
   _NMR_spectrometer.Model            'AVANCE III'
   _NMR_spectrometer.Serial_number    .
   _NMR_spectrometer.Field_strength   600
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       52500
   _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-13C HSQC-ARO'   yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      2    '2D 13C-HSQC-TOCSY'    yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      3    '2D 1H-13C HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      4    '2D 1H-1H COSY'        yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      5    '2D 1H-1H NOESY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      6    '2D 1H-1H NOESY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      7    '2D 1H-1H ROESY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      8    '2D 1H-15N HSQC-ed'    yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      9    '2D 1H-15N HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      10   '2D 1H-13C HSQC-ARO'   yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      11   '2D 1H-13C HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      12   '2D 1H-1H TOCSY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      13   '2D 1H-1H COSY'        yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      14   '2D 1H-1H NOESY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      15   '2D 1H-15N HSQC-ed'    yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      16   '2D 1H-15N HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      17   '2D 1H-13C HSQC-ARO'   yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   3   $sample_conditions_3   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      18   '2D 1H-13C HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   3   $sample_conditions_3   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      19   '2D 1H-1H TOCSY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   3   $sample_conditions_3   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      20   '2D 1H-1H NOESY'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   3   $sample_conditions_3   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      21   '2D 1H-15N HSQC-ed'    yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   3   $sample_conditions_3   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      22   '2D 1H-15N HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   3   $sample_conditions_3   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      23   '2D 1H-13C HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   9   $sample_conditions_8   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      24   '2D 1H-15N HSQC-ed'    yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   9   $sample_conditions_8   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      25   '2D 1H-15N HSQC'       yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   9   $sample_conditions_8   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      26   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   1   $sample_conditions_1   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      27   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   4   $sample_conditions_4   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      28   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   2   $sample_conditions_2   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      29   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   5   $sample_conditions_5   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      30   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   6   $sample_conditions_6   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      31   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   7   $sample_conditions_7   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      32   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   9   $sample_conditions_8   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
      33   '1D 1H VT'             yes   no   no   .   .   .   .   .   .   .   .   .   .   1   $sample_1   isotropic   .   .   8   $sample_conditions_9   .   .   .   1   $NMR_spectrometer_1   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   .   52500   1
   stop_

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

      1    '2D 1H-13C HSQC-ARO'   DPR1-5x_ACN67_283K_600MHz_2D_HC-HSQC-arom.zip    .   'NMR experiment directory'   .   .   52500   1
      2    '2D 13C-HSQC-TOCSY'    DPR1-5x_ACN67_283K_600MHz_2D_HC-HSQC-TOCSY.zip   .   'NMR experiment directory'   .   .   52500   1
      3    '2D 1H-13C HSQC'       DPR1-5x_ACN67_283K_600MHz_2D_HC-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      4    '2D 1H-1H COSY'        DPR1-5x_ACN67_283K_600MHz_2D_HH-COSY.zip         .   'NMR experiment directory'   .   .   52500   1
      5    '2D 1H-1H NOESY'       DPR1-5x_ACN67_283K_600MHz_2D_HH-NOESY-2nd.zip    .   'NMR experiment directory'   .   .   52500   1
      6    '2D 1H-1H NOESY'       DPR1-5x_ACN67_283K_600MHz_2D_HH-NOESY.zip        .   'NMR experiment directory'   .   .   52500   1
      7    '2D 1H-1H ROESY'       DPR1-5x_ACN67_283K_600MHz_2D_HH-ROESY.zip        .   'NMR experiment directory'   .   .   52500   1
      8    '2D 1H-15N HSQC-ed'    DPR1-5x_ACN67_283K_600MHz_2D_HN-HSQC-ed.zip      .   'NMR experiment directory'   .   .   52500   1
      9    '2D 1H-15N HSQC'       DPR1-5x_ACN67_283K_600MHz_2D_HN-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      10   '2D 1H-13C HSQC-ARO'   DPR1-5x_ACN67_298K_600MHz_2D_HC-HSQC-arom.zip    .   'NMR experiment directory'   .   .   52500   1
      11   '2D 1H-13C HSQC'       DPR1-5x_ACN67_298K_600MHz_2D_HC-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      12   '2D 1H-1H TOCSY'       DPR1-5x_ACN67_298K_600MHz_2D_HH-TOCSY.zip        .   'NMR experiment directory'   .   .   52500   1
      13   '2D 1H-1H COSY'        DPR1-5x_ACN67_298K_600MHz_2D_HH-COSY.zip         .   'NMR experiment directory'   .   .   52500   1
      14   '2D 1H-1H NOESY'       DPR1-5x_ACN67_298K_600MHz_2D_HH-NOESY.zip        .   'NMR experiment directory'   .   .   52500   1
      15   '2D 1H-15N HSQC-ed'    DPR1-5x_ACN67_298K_600MHz_2D_HN-HSQC-ed.zip      .   'NMR experiment directory'   .   .   52500   1
      16   '2D 1H-15N HSQC'       DPR1-5x_ACN67_298K_600MHz_2D_HN-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      17   '2D 1H-13C HSQC-ARO'   DPR1-5x_ACN67_313K_600MHz_2D_HC-HSQC-arom.zip    .   'NMR experiment directory'   .   .   52500   1
      18   '2D 1H-13C HSQC'       DPR1-5x_ACN67_313K_600MHz_2D_HC-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      19   '2D 1H-1H TOCSY'       DPR1-5x_ACN67_313K_600MHz_2D_HH-TOCSY.zip        .   'NMR experiment directory'   .   .   52500   1
      20   '2D 1H-1H NOESY'       DPR1-5x_ACN67_313K_600MHz_2D_HH-NOESY.zip        .   'NMR experiment directory'   .   .   52500   1
      21   '2D 1H-15N HSQC-ed'    DPR1-5x_ACN67_313K_600MHz_2D_HN-HSQC-ed.zip      .   'NMR experiment directory'   .   .   52500   1
      22   '2D 1H-15N HSQC'       DPR1-5x_ACN67_313K_600MHz_2D_HN-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      23   '2D 1H-13C HSQC'       DPR1-5x_ACN67_343K_600MHz_2D_HC-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      24   '2D 1H-15N HSQC-ed'    DPR1-5x_ACN67_343K_600MHz_2D_HN-HSQC-ed.zip      .   'NMR experiment directory'   .   .   52500   1
      25   '2D 1H-15N HSQC'       DPR1-5x_ACN67_343K_600MHz_2D_HN-HSQC.zip         .   'NMR experiment directory'   .   .   52500   1
      26   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_283K.zip           .   'NMR experiment directory'   .   .   52500   1
      27   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_293K.zip           .   'NMR experiment directory'   .   .   52500   1
      28   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_298K.zip           .   'NMR experiment directory'   .   .   52500   1
      29   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_303K.zip           .   'NMR experiment directory'   .   .   52500   1
      30   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_313K.zip           .   'NMR experiment directory'   .   .   52500   1
      31   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_323K.zip           .   'NMR experiment directory'   .   .   52500   1
      32   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_333K.zip           .   'NMR experiment directory'   .   .   52500   1
      33   '1D 1H VT'             DPR1-5x_ACN67_VT_600MHz_1D_1H_343K.zip           .   'NMR experiment directory'   .   .   52500   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       52500
   _Chem_shift_reference.ID             1
   _Chem_shift_reference.Name           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.Ref_correction_type
      _Chem_shift_ref.Correction_val
      _Chem_shift_ref.Entry_ID
      _Chem_shift_ref.Chem_shift_reference_ID

      C   13   TMS   'methyl protons'   .   .   .   .   ppm   0.00   internal   indirect   .   .   .   .   .   .   52500   1
      H   1    TMS   'methyl protons'   .   .   .   .   ppm   0.00   internal   direct     1   .   .   .   .   .   52500   1
      N   15   TMS   'methyl protons'   .   .   .   .   ppm   0.00   internal   indirect   .   .   .   .   .   .   52500   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                      52500
   _Assigned_chem_shift_list.ID                            1
   _Assigned_chem_shift_list.Name                          1
   _Assigned_chem_shift_list.Sample_condition_list_ID      1
   _Assigned_chem_shift_list.Sample_condition_list_label   $sample_conditions_1
   _Assigned_chem_shift_list.Chem_shift_reference_ID       1
   _Assigned_chem_shift_list.Chem_shift_reference_label    $chem_shift_reference_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-13C HSQC-ARO'   .   .   .   52500   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   .   .   52500   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    TYR   H     H   1   8.06    0.04   .   3   .   .   .   .   .   2    TYR   H     .   52500   1
      2    .   1   .   1   2    2    TYR   HA    H   1   4.78    0.04   .   1   .   .   .   .   .   2    TYR   HA    .   52500   1
      3    .   1   .   1   2    2    TYR   HB2   H   1   2.84    0.04   .   1   .   .   .   .   .   2    TYR   HB2   .   52500   1
      4    .   1   .   1   2    2    TYR   HB3   H   1   2.91    0.04   .   2   .   .   .   .   .   2    TYR   HB3   .   52500   1
      5    .   1   .   1   2    2    TYR   HD1   H   1   7.02    0.04   .   3   .   .   .   .   .   2    TYR   HD1   .   52500   1
      6    .   1   .   1   2    2    TYR   HD2   H   1   7.02    0.04   .   3   .   .   .   .   .   2    TYR   HD2   .   52500   1
      7    .   1   .   1   2    2    TYR   HE1   H   1   6.73    0.04   .   3   .   .   .   .   .   2    TYR   HE1   .   52500   1
      8    .   1   .   1   2    2    TYR   HE2   H   1   6.73    0.04   .   3   .   .   .   .   .   2    TYR   HE2   .   52500   1
      9    .   1   .   1   3    3    CPI   HA    H   1   5.11    0.04   .   5   .   .   .   .   .   3    CPI   HA    .   52500   1
      10   .   1   .   1   3    3    CPI   HB2   H   1   1.07    0.04   .   5   .   .   .   .   .   3    CPI   HB2   .   52500   1
      11   .   1   .   1   3    3    CPI   HB3   H   1   2.11    0.04   .   5   .   .   .   .   .   3    CPI   HB3   .   52500   1
      12   .   1   .   1   3    3    CPI   HG2   H   1   1.28    0.04   .   5   .   .   .   .   .   3    CPI   HG2   .   52500   1
      13   .   1   .   1   3    3    CPI   HG3   H   1   1.08    0.04   .   5   .   .   .   .   .   3    CPI   HG3   .   52500   1
      14   .   1   .   1   3    3    CPI   HD2   H   1   0.30    0.04   .   5   .   .   .   .   .   3    CPI   HD2   .   52500   1
      15   .   1   .   1   3    3    CPI   HD3   H   1   1.34    0.04   .   5   .   .   .   .   .   3    CPI   HD3   .   52500   1
      16   .   1   .   1   3    3    CPI   HE2   H   1   3.68    0.04   .   5   .   .   .   .   .   3    CPI   HE2   .   52500   1
      17   .   1   .   1   3    3    CPI   HE3   H   1   3.11    0.04   .   5   .   .   .   .   .   3    CPI   HE3   .   52500   1
      18   .   1   .   1   4    4    TYR   H     H   1   7.79    0.04   .   5   .   .   .   .   .   4    TYR   H     .   52500   1
      19   .   1   .   1   4    4    TYR   HA    H   1   4.76    0.04   .   5   .   .   .   .   .   4    TYR   HA    .   52500   1
      20   .   1   .   1   4    4    TYR   HB2   H   1   2.89    0.04   .   5   .   .   .   .   .   4    TYR   HB2   .   52500   1
      21   .   1   .   1   4    4    TYR   HB3   H   1   3.01    0.04   .   5   .   .   .   .   .   4    TYR   HB3   .   52500   1
      22   .   1   .   1   4    4    TYR   HD1   H   1   7.00    0.04   .   5   .   .   .   .   .   4    TYR   HD1   .   52500   1
      23   .   1   .   1   4    4    TYR   HD2   H   1   7.00    0.04   .   5   .   .   .   .   .   4    TYR   HD2   .   52500   1
      24   .   1   .   1   4    4    TYR   HE1   H   1   6.74    0.04   .   5   .   .   .   .   .   4    TYR   HE1   .   52500   1
      25   .   1   .   1   4    4    TYR   HE2   H   1   6.74    0.04   .   5   .   .   .   .   .   4    TYR   HE2   .   52500   1
      26   .   1   .   1   5    5    CPI   HA    H   1   5.03    0.04   .   5   .   .   .   .   .   5    CPI   HA    .   52500   1
      27   .   1   .   1   5    5    CPI   HB2   H   1   1.02    0.04   .   5   .   .   .   .   .   5    CPI   HB2   .   52500   1
      28   .   1   .   1   5    5    CPI   HB3   H   1   2.03    0.04   .   5   .   .   .   .   .   5    CPI   HB3   .   52500   1
      29   .   1   .   1   5    5    CPI   HG2   H   1   1.23    0.04   .   5   .   .   .   .   .   5    CPI   HG2   .   52500   1
      30   .   1   .   1   5    5    CPI   HG3   H   1   1.02    0.04   .   5   .   .   .   .   .   5    CPI   HG3   .   52500   1
      31   .   1   .   1   5    5    CPI   HD2   H   1   -0.01   0.04   .   5   .   .   .   .   .   5    CPI   HD2   .   52500   1
      32   .   1   .   1   5    5    CPI   HD3   H   1   1.17    0.04   .   5   .   .   .   .   .   5    CPI   HD3   .   52500   1
      33   .   1   .   1   5    5    CPI   HE2   H   1   3.56    0.04   .   5   .   .   .   .   .   5    CPI   HE2   .   52500   1
      34   .   1   .   1   5    5    CPI   HE3   H   1   2.99    0.04   .   5   .   .   .   .   .   5    CPI   HE3   .   52500   1
      35   .   1   .   1   6    6    TYR   H     H   1   7.72    0.04   .   5   .   .   .   .   .   6    TYR   H     .   52500   1
      36   .   1   .   1   6    6    TYR   HA    H   1   4.75    0.04   .   5   .   .   .   .   .   6    TYR   HA    .   52500   1
      37   .   1   .   1   6    6    TYR   HB2   H   1   2.88    0.04   .   5   .   .   .   .   .   6    TYR   HB2   .   52500   1
      38   .   1   .   1   6    6    TYR   HB3   H   1   2.96    0.04   .   5   .   .   .   .   .   6    TYR   HB3   .   52500   1
      39   .   1   .   1   6    6    TYR   HD1   H   1   7.02    0.04   .   5   .   .   .   .   .   6    TYR   HD1   .   52500   1
      40   .   1   .   1   6    6    TYR   HD2   H   1   7.02    0.04   .   5   .   .   .   .   .   6    TYR   HD2   .   52500   1
      41   .   1   .   1   6    6    TYR   HE1   H   1   6.74    0.04   .   5   .   .   .   .   .   6    TYR   HE1   .   52500   1
      42   .   1   .   1   6    6    TYR   HE2   H   1   6.74    0.04   .   5   .   .   .   .   .   6    TYR   HE2   .   52500   1
      43   .   1   .   1   7    7    CPI   HA    H   1   5.11    0.04   .   5   .   .   .   .   .   7    CPI   HA    .   52500   1
      44   .   1   .   1   7    7    CPI   HB2   H   1   1.11    0.04   .   5   .   .   .   .   .   7    CPI   HB2   .   52500   1
      45   .   1   .   1   7    7    CPI   HB3   H   1   2.11    0.04   .   5   .   .   .   .   .   7    CPI   HB3   .   52500   1
      46   .   1   .   1   7    7    CPI   HG2   H   1   1.11    0.04   .   5   .   .   .   .   .   7    CPI   HG2   .   52500   1
      47   .   1   .   1   7    7    CPI   HG3   H   1   1.34    0.04   .   5   .   .   .   .   .   7    CPI   HG3   .   52500   1
      48   .   1   .   1   7    7    CPI   HD2   H   1   0.15    0.04   .   5   .   .   .   .   .   7    CPI   HD2   .   52500   1
      49   .   1   .   1   7    7    CPI   HD3   H   1   1.24    0.04   .   5   .   .   .   .   .   7    CPI   HD3   .   52500   1
      50   .   1   .   1   7    7    CPI   HE2   H   1   3.66    0.04   .   5   .   .   .   .   .   7    CPI   HE2   .   52500   1
      51   .   1   .   1   7    7    CPI   HE3   H   1   3.11    0.04   .   5   .   .   .   .   .   7    CPI   HE3   .   52500   1
      52   .   1   .   1   8    8    TYR   H     H   1   7.79    0.04   .   5   .   .   .   .   .   8    TYR   H     .   52500   1
      53   .   1   .   1   8    8    TYR   HA    H   1   4.75    0.04   .   5   .   .   .   .   .   8    TYR   HA    .   52500   1
      54   .   1   .   1   8    8    TYR   HB2   H   1   2.88    0.04   .   5   .   .   .   .   .   8    TYR   HB2   .   52500   1
      55   .   1   .   1   8    8    TYR   HB3   H   1   3.01    0.04   .   5   .   .   .   .   .   8    TYR   HB3   .   52500   1
      56   .   1   .   1   8    8    TYR   HD1   H   1   7.00    0.04   .   5   .   .   .   .   .   8    TYR   HD1   .   52500   1
      57   .   1   .   1   8    8    TYR   HD2   H   1   7.00    0.04   .   5   .   .   .   .   .   8    TYR   HD2   .   52500   1
      58   .   1   .   1   8    8    TYR   HE1   H   1   6.74    0.04   .   5   .   .   .   .   .   8    TYR   HE1   .   52500   1
      59   .   1   .   1   8    8    TYR   HE2   H   1   6.74    0.04   .   5   .   .   .   .   .   8    TYR   HE2   .   52500   1
      60   .   1   .   1   9    9    CPI   HA    H   1   5.07    0.04   .   5   .   .   .   .   .   9    CPI   HA    .   52500   1
      61   .   1   .   1   9    9    CPI   HB2   H   1   1.02    0.04   .   5   .   .   .   .   .   9    CPI   HB2   .   52500   1
      62   .   1   .   1   9    9    CPI   HB3   H   1   2.11    0.04   .   5   .   .   .   .   .   9    CPI   HB3   .   52500   1
      63   .   1   .   1   9    9    CPI   HG2   H   1   1.28    0.04   .   5   .   .   .   .   .   9    CPI   HG2   .   52500   1
      64   .   1   .   1   9    9    CPI   HG3   H   1   1.07    0.04   .   5   .   .   .   .   .   9    CPI   HG3   .   52500   1
      65   .   1   .   1   9    9    CPI   HD2   H   1   0.00    0.04   .   5   .   .   .   .   .   9    CPI   HD2   .   52500   1
      66   .   1   .   1   9    9    CPI   HD3   H   1   1.20    0.04   .   5   .   .   .   .   .   9    CPI   HD3   .   52500   1
      67   .   1   .   1   9    9    CPI   HE2   H   1   3.60    0.04   .   5   .   .   .   .   .   9    CPI   HE2   .   52500   1
      68   .   1   .   1   9    9    CPI   HE3   H   1   3.08    0.04   .   5   .   .   .   .   .   9    CPI   HE3   .   52500   1
      69   .   1   .   1   10   10   TYR   H     H   1   7.69    0.04   .   5   .   .   .   .   .   10   TYR   H     .   52500   1
      70   .   1   .   1   10   10   TYR   HA    H   1   4.74    0.04   .   5   .   .   .   .   .   10   TYR   HA    .   52500   1
      71   .   1   .   1   10   10   TYR   HB2   H   1   2.88    0.04   .   5   .   .   .   .   .   10   TYR   HB2   .   52500   1
      72   .   1   .   1   10   10   TYR   HB3   H   1   2.96    0.04   .   5   .   .   .   .   .   10   TYR   HB3   .   52500   1
      73   .   1   .   1   10   10   TYR   HD1   H   1   7.02    0.04   .   5   .   .   .   .   .   10   TYR   HD1   .   52500   1
      74   .   1   .   1   10   10   TYR   HD2   H   1   7.02    0.04   .   5   .   .   .   .   .   10   TYR   HD2   .   52500   1
      75   .   1   .   1   10   10   TYR   HE1   H   1   6.74    0.04   .   5   .   .   .   .   .   10   TYR   HE1   .   52500   1
      76   .   1   .   1   10   10   TYR   HE2   H   1   6.74    0.04   .   5   .   .   .   .   .   10   TYR   HE2   .   52500   1
      77   .   1   .   1   11   11   CPI   HA    H   1   4.98    0.04   .   5   .   .   .   .   .   11   CPI   HA    .   52500   1
      78   .   1   .   1   11   11   CPI   HB2   H   1   1.08    0.04   .   5   .   .   .   .   .   11   CPI   HB2   .   52500   1
      79   .   1   .   1   11   11   CPI   HB3   H   1   2.11    0.04   .   5   .   .   .   .   .   11   CPI   HB3   .   52500   1
      80   .   1   .   1   11   11   CPI   HG2   H   1   1.14    0.04   .   5   .   .   .   .   .   11   CPI   HG2   .   52500   1
      81   .   1   .   1   11   11   CPI   HG3   H   1   1.08    0.04   .   5   .   .   .   .   .   11   CPI   HG3   .   52500   1
      82   .   1   .   1   11   11   CPI   HD2   H   1   0.18    0.04   .   5   .   .   .   .   .   11   CPI   HD2   .   52500   1
      83   .   1   .   1   11   11   CPI   HD3   H   1   1.22    0.04   .   5   .   .   .   .   .   11   CPI   HD3   .   52500   1
      84   .   1   .   1   11   11   CPI   HE2   H   1   3.53    0.04   .   5   .   .   .   .   .   11   CPI   HE2   .   52500   1
      85   .   1   .   1   11   11   CPI   HE3   H   1   2.85    0.04   .   5   .   .   .   .   .   11   CPI   HE3   .   52500   1
   stop_
save_