data_20107 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 20107 _Entry.Title ; NMR structure of conotoxin ImI analogue ; _Entry.Type 'small molecule structure' _Entry.Version_type original _Entry.Submission_date 2009-11-09 _Entry.Accession_date 2009-11-09 _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 'ImI conotoxin analogue containing A9L, W10Y and R11aminobutyric acid mutations.' _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 Richard Clark . J. . 20107 2 Chris Armishaw . J. . 20107 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Craik Group; The University of Queensland' . 20107 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID conotoxin . 20107 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 20107 conformer_family_coord_set 1 20107 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 66 20107 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 . . 2010-06-03 2009-09-11 update BMRB 'edit entity name' 20107 2 . . 2010-02-01 2009-09-11 update BMRB 'complete entry citation' 20107 1 . . 2009-11-24 2009-09-11 original author 'original release' 20107 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1CNL 'conotoxin ImI' 20107 PDB 1IM1 'conotoxin ImI' 20107 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 20107 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19901032 _Citation.Full_citation . _Citation.Title 'A synthetic combinatorial strategy for developing alpha-conotoxin analogs as potent alpha7 nicotinic acetylcholine receptor antagonists.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 285 _Citation.Journal_issue 3 _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 1809 _Citation.Page_last 1821 _Citation.Year 2010 _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 Christopher Armishaw . J. . 20107 1 2 Narender Singh . . . 20107 1 3 Jose Medina-Franco . L. . 20107 1 4 Richard Clark . J. . 20107 1 5 Krystle Scott . C.M. . 20107 1 6 Richard Houghten . A. . 20107 1 7 Anders Jensen . A. . 20107 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 20107 _Assembly.ID 1 _Assembly.Name 'conotoxin ImI analogue' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'conotoxin ImI analogue' 1 $entity A . yes native no no . . . 20107 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 2 2 SG . 1 . 1 CYS 8 8 SG . . . . . . . . . . 20107 1 2 disulfide single . 1 . 1 CYS 3 3 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 20107 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 20107 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'conotoxin ImI analogue' _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 GCCSDPRCLYXC _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details 'residue 11 is an aminobutyric acid, C-terminus is amidated' _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer yes _Entity.Nstd_chirality no _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 'all disulfide bound' _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_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 . GLY . 20107 1 2 . CYS . 20107 1 3 . CYS . 20107 1 4 . SER . 20107 1 5 . ASP . 20107 1 6 . PRO . 20107 1 7 . ARG . 20107 1 8 . CYS . 20107 1 9 . LEU . 20107 1 10 . TYR . 20107 1 11 . ABA . 20107 1 12 . CYS . 20107 1 stop_ loop_ _Entity_poly_seq.Hetero _Entity_poly_seq.Mon_ID _Entity_poly_seq.Num _Entity_poly_seq.Comp_index_ID _Entity_poly_seq.Entry_ID _Entity_poly_seq.Entity_ID . GLY 1 1 20107 1 . CYS 2 2 20107 1 . CYS 3 3 20107 1 . SER 4 4 20107 1 . ASP 5 5 20107 1 . PRO 6 6 20107 1 . ARG 7 7 20107 1 . CYS 8 8 20107 1 . LEU 9 9 20107 1 . TYR 10 10 20107 1 . ABA 11 11 20107 1 . CYS 12 12 20107 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 20107 _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 $entity . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20107 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 20107 _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 $entity . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 20107 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_ABA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_ABA _Chem_comp.Entry_ID 20107 _Chem_comp.ID ABA _Chem_comp.Provenance . _Chem_comp.Name 'ALPHA-AMINOBUTYRIC ACID' _Chem_comp.Type 'L-peptide linking' _Chem_comp.BMRB_code . _Chem_comp.PDB_code ABA _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2009-01-07 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces AA3 _Chem_comp.One_letter_code A _Chem_comp.Three_letter_code ABA _Chem_comp.Number_atoms_all . _Chem_comp.Number_atoms_nh . _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code . _Chem_comp.Mon_nstd_flag . _Chem_comp.Mon_nstd_class . _Chem_comp.Mon_nstd_details . _Chem_comp.Mon_nstd_parent . _Chem_comp.Mon_nstd_parent_comp_ID ALA _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 no _Chem_comp.Aromatic no _Chem_comp.Formula 'C4 H9 N O2' _Chem_comp.Formula_weight 103.120 _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 1CWC _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 12:47:39 2009 ; _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 CCC(C(=O)O)N SMILES 'OpenEye OEToolkits' 1.5.0 20107 ABA CC[C@@H](C(=O)O)N SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 20107 ABA CC[C@H](N)C(O)=O SMILES_CANONICAL CACTVS 3.341 20107 ABA CC[CH](N)C(O)=O SMILES CACTVS 3.341 20107 ABA InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H InChI InChI 1.02b 20107 ABA O=C(O)C(N)CC SMILES ACDLabs 10.04 20107 ABA QWCKQJZIFLGMSD-KIBXGKIZDA InChIKey InChI 1.02b 20107 ABA 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 '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' ACDLabs 10.04 20107 ABA '(2S)-2-aminobutanoic acid' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 20107 ABA 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 0 . . . . no no . . . . 8.872 . 35.101 . 18.829 . -0.644 1.545 0.393 1 . 20107 ABA CA . CA . . C . . S 0 . . . . no no . . . . 10.112 . 35.739 . 19.276 . -0.299 0.117 0.432 2 . 20107 ABA C . C . . C . . N 0 . . . . no no . . . . 10.743 . 36.533 . 18.128 . 1.141 -0.063 0.030 3 . 20107 ABA O . O . . O . . N 0 . . . . no no . . . . 11.507 . 35.962 . 17.351 . 1.707 0.803 -0.595 4 . 20107 ABA CB . CB . . C . . N 0 . . . . no no . . . . 11.098 . 34.657 . 19.740 . -1.200 -0.651 -0.537 5 . 20107 ABA CG . CG . . C . . N 0 . . . . no no . . . . 10.518 . 33.684 . 20.758 . -2.651 -0.572 -0.057 6 . 20107 ABA OXT . OXT . . O . . N 0 . . . . no yes . . . . 10.475 . 37.838 . 18.044 . 1.796 -1.186 0.364 7 . 20107 ABA H . H . . H . . N 0 . . . . no no . . . . 8.270 . 34.956 . 19.614 . -0.517 1.922 -0.535 8 . 20107 ABA HN2 . HN2 . . H . . N 0 . . . . no yes . . . . 8.415 . 35.691 . 18.163 . -1.586 1.699 0.720 9 . 20107 ABA HA . HA . . H . . N 0 . . . . no no . . . . 9.884 . 36.424 . 20.105 . -0.445 -0.263 1.443 10 . 20107 ABA HB3 . HB3 . . H . . N 0 . . . . no no . . . . 11.408 . 34.079 . 18.857 . -1.122 -0.213 -1.531 11 . 20107 ABA HB2 . HB2 . . H . . N 0 . . . . no no . . . . 11.934 . 35.175 . 20.233 . -0.887 -1.695 -0.574 12 . 20107 ABA HG1 . HG1 . . H . . N 0 . . . . no no . . . . 10.378 . 32.700 . 20.287 . -2.729 -1.010 0.938 13 . 20107 ABA HG3 . HG3 . . H . . N 0 . . . . no no . . . . 11.209 . 33.588 . 21.609 . -2.964 0.472 -0.020 14 . 20107 ABA HG2 . HG2 . . H . . N 0 . . . . no no . . . . 9.548 . 34.061 . 21.114 . -3.292 -1.119 -0.747 15 . 20107 ABA HXT . HXT . . H . . N 0 . . . . no yes . . . . 10.956 . 38.214 . 17.317 . 2.719 -1.256 0.084 16 . 20107 ABA 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 CA no N 1 . 20107 ABA 2 . SING N H no N 2 . 20107 ABA 3 . SING N HN2 no N 3 . 20107 ABA 4 . SING CA C no N 4 . 20107 ABA 5 . SING CA CB no N 5 . 20107 ABA 6 . SING CA HA no N 6 . 20107 ABA 7 . DOUB C O no N 7 . 20107 ABA 8 . SING C OXT no N 8 . 20107 ABA 9 . SING CB CG no N 9 . 20107 ABA 10 . SING CB HB3 no N 10 . 20107 ABA 11 . SING CB HB2 no N 11 . 20107 ABA 12 . SING CG HG1 no N 12 . 20107 ABA 13 . SING CG HG3 no N 13 . 20107 ABA 14 . SING CG HG2 no N 14 . 20107 ABA 15 . SING OXT HXT no N 15 . 20107 ABA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 20107 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 '[A9L, W10Y, R11Aba]ImI' 'natural abundance' . . 1 $entity . . 1 . . mM . . . . 20107 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 20107 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 20107 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 20107 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 3.5 . pH 20107 1 temperature 280 . K 20107 1 stop_ save_ ############################ # Computer software used # ############################ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 20107 _Software.ID 1 _Software.Name CNS _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 20107 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20107 1 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 20107 _Software.ID 2 _Software.Name CYANA _Software.Version 2.0 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 20107 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 20107 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 20107 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 20107 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 20107 3 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 20107 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 20107 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 600 . . . 20107 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 20107 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20107 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20107 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 20107 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 20107 _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 water protons . . . . ppm 4.95 internal direct 1.0 . . . . . . . . . 20107 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 20107 _Assigned_chem_shift_list.ID 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 $chemical_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' . . . 20107 1 2 '2D 1H-1H NOESY' . . . 20107 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 GLY HA2 H 1 3.849 0.004 . 2 . . . . 1 G HA2 . 20107 1 2 . 1 1 1 1 GLY HA3 H 1 3.940 0.004 . 2 . . . . 1 G HA3 . 20107 1 3 . 1 1 2 2 CYS H H 1 8.801 0.004 . 1 . . . . 2 C H . 20107 1 4 . 1 1 2 2 CYS HA H 1 4.837 0.004 . 1 . . . . 2 C HA . 20107 1 5 . 1 1 2 2 CYS HB2 H 1 2.983 0.004 . 2 . . . . 2 C HB2 . 20107 1 6 . 1 1 2 2 CYS HB3 H 1 3.580 0.004 . 2 . . . . 2 C HB3 . 20107 1 7 . 1 1 3 3 CYS H H 1 8.458 0.004 . 1 . . . . 3 C H . 20107 1 8 . 1 1 3 3 CYS HA H 1 4.435 0.004 . 1 . . . . 3 C HA . 20107 1 9 . 1 1 3 3 CYS HB2 H 1 2.908 0.004 . 2 . . . . 3 C HB2 . 20107 1 10 . 1 1 3 3 CYS HB3 H 1 3.948 0.004 . 2 . . . . 3 C HB3 . 20107 1 11 . 1 1 4 4 SER H H 1 8.270 0.004 . 1 . . . . 4 C H . 20107 1 12 . 1 1 4 4 SER HA H 1 4.416 0.004 . 1 . . . . 4 C HA . 20107 1 13 . 1 1 4 4 SER HB2 H 1 3.880 0.004 . 2 . . . . 4 C HB2 . 20107 1 14 . 1 1 4 4 SER HB3 H 1 3.215 0.004 . 2 . . . . 4 C HB3 . 20107 1 15 . 1 1 5 5 ASP H H 1 8.157 0.004 . 1 . . . . 5 C H . 20107 1 16 . 1 1 5 5 ASP HA H 1 5.068 0.004 . 1 . . . . 5 C HA . 20107 1 17 . 1 1 5 5 ASP HB2 H 1 2.739 0.004 . 2 . . . . 5 C HB2 . 20107 1 18 . 1 1 5 5 ASP HB3 H 1 3.114 0.004 . 2 . . . . 5 C HB3 . 20107 1 19 . 1 1 6 6 PRO HA H 1 4.305 0.004 . 1 . . . . 6 P HA . 20107 1 20 . 1 1 6 6 PRO HB2 H 1 1.851 0.004 . 2 . . . . 6 P HB2 . 20107 1 21 . 1 1 6 6 PRO HB3 H 1 2.341 0.004 . 2 . . . . 6 P HB3 . 20107 1 22 . 1 1 6 6 PRO HD2 H 1 3.827 0.004 . 2 . . . . 6 P HD2 . 20107 1 23 . 1 1 6 6 PRO HD3 H 1 3.893 0.004 . 2 . . . . 6 P HD3 . 20107 1 24 . 1 1 6 6 PRO HG3 H 1 1.980 0.004 . 2 . . . . 6 P QG . 20107 1 25 . 1 1 6 6 PRO HG2 H 1 1.980 0.004 . 2 . . . . 6 P QG . 20107 1 26 . 1 1 7 7 ARG H H 1 8.241 0.004 . 1 . . . . 7 R H . 20107 1 27 . 1 1 7 7 ARG HA H 1 4.190 0.004 . 1 . . . . 7 R HA . 20107 1 28 . 1 1 7 7 ARG HB2 H 1 1.706 0.004 . 2 . . . . 7 R HB2 . 20107 1 29 . 1 1 7 7 ARG HB3 H 1 1.868 0.004 . 2 . . . . 7 R HB3 . 20107 1 30 . 1 1 7 7 ARG HE H 1 7.301 0.004 . 1 . . . . 7 R HE . 20107 1 31 . 1 1 7 7 ARG HD2 H 1 3.143 0.004 . 2 . . . . 7 R QD . 20107 1 32 . 1 1 7 7 ARG HD3 H 1 3.143 0.004 . 2 . . . . 7 R QD . 20107 1 33 . 1 1 7 7 ARG HG2 H 1 1.547 0.004 . 2 . . . . 7 R QG . 20107 1 34 . 1 1 7 7 ARG HG3 H 1 1.547 0.004 . 2 . . . . 7 R QG . 20107 1 35 . 1 1 8 8 CYS H H 1 7.992 0.004 . 1 . . . . 8 C H . 20107 1 36 . 1 1 8 8 CYS HA H 1 4.476 0.004 . 1 . . . . 8 C HA . 20107 1 37 . 1 1 8 8 CYS HB2 H 1 2.987 0.004 . 2 . . . . 8 C HB2 . 20107 1 38 . 1 1 8 8 CYS HB3 H 1 3.425 0.004 . 2 . . . . 8 C HB3 . 20107 1 39 . 1 1 9 9 LEU H H 1 8.155 0.004 . 1 . . . . 9 L H . 20107 1 40 . 1 1 9 9 LEU HA H 1 4.147 0.004 . 1 . . . . 9 L HA . 20107 1 41 . 1 1 9 9 LEU HG H 1 1.537 0.004 . 1 . . . . 9 L HG . 20107 1 42 . 1 1 9 9 LEU HB3 H 1 1.412 0.004 . 2 . . . . 9 L QB . 20107 1 43 . 1 1 9 9 LEU HB2 H 1 1.412 0.004 . 2 . . . . 9 L QB . 20107 1 44 . 1 1 9 9 LEU HD13 H 1 0.7450 0.004 . 2 . . . . 9 L QD1 . 20107 1 45 . 1 1 9 9 LEU HD11 H 1 0.7450 0.004 . 2 . . . . 9 L QD1 . 20107 1 46 . 1 1 9 9 LEU HD12 H 1 0.7450 0.004 . 2 . . . . 9 L QD1 . 20107 1 47 . 1 1 9 9 LEU HD21 H 1 0.8190 0.004 . 2 . . . . 9 L QD2 . 20107 1 48 . 1 1 9 9 LEU HD22 H 1 0.8190 0.004 . 2 . . . . 9 L QD2 . 20107 1 49 . 1 1 9 9 LEU HD23 H 1 0.8190 0.004 . 2 . . . . 9 L QD2 . 20107 1 50 . 1 1 10 10 TYR H H 1 7.408 0.004 . 1 . . . . 10 Y H . 20107 1 51 . 1 1 10 10 TYR HA H 1 4.575 0.004 . 1 . . . . 10 Y HA . 20107 1 52 . 1 1 10 10 TYR HB2 H 1 2.904 0.004 . 2 . . . . 10 Y HB2 . 20107 1 53 . 1 1 10 10 TYR HB3 H 1 3.040 0.004 . 2 . . . . 10 Y HB3 . 20107 1 54 . 1 1 10 10 TYR HD1 H 1 7.013 0.004 . 3 . . . . 10 Y QD . 20107 1 55 . 1 1 10 10 TYR HD2 H 1 7.013 0.004 . 3 . . . . 10 Y QD . 20107 1 56 . 1 1 10 10 TYR HE1 H 1 6.762 0.004 . 3 . . . . 10 Y QE . 20107 1 57 . 1 1 10 10 TYR HE2 H 1 6.762 0.004 . 3 . . . . 10 Y QE . 20107 1 58 . 1 1 11 11 ABA H H 1 8.033 0.004 . 1 . . . . 11 ABA H . 20107 1 59 . 1 1 11 11 ABA HA H 1 4.109 0.004 . 1 . . . . 11 ABA HA . 20107 1 60 . 1 1 11 11 ABA HB2 H 1 1.673 0.004 . 2 . . . . 11 ABA HB2 . 20107 1 61 . 1 1 11 11 ABA HB3 H 1 1.730 0.004 . 2 . . . . 11 ABA HB3 . 20107 1 62 . 1 1 11 11 ABA HG2 H 1 0.8280 0.004 . 1 . . . . 11 ABA QG . 20107 1 63 . 1 1 12 12 CYS H H 1 8.413 0.004 . 1 . . . . 12 C H . 20107 1 64 . 1 1 12 12 CYS HA H 1 4.662 0.004 . 1 . . . . 12 C HA . 20107 1 65 . 1 1 12 12 CYS HB2 H 1 3.036 0.004 . 2 . . . . 12 C HB2 . 20107 1 66 . 1 1 12 12 CYS HB3 H 1 3.139 0.004 . 2 . . . . 12 C HB3 . 20107 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 20107 _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 . _Conformer_stat_list.Representative_conformer_label . _Conformer_stat_list.Conformer_calculated_total_num 50 _Conformer_stat_list.Conformer_submitted_total_num 20 _Conformer_stat_list.Conformer_selection_criteria 'structures with the lowest energy' _Conformer_stat_list.Representative_conformer 1 _Conformer_stat_list.Rep_conformer_selection_criteria 'lowest energy' _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 20107 _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 $sample_conditions_1 _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' . . . 20107 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 $sample_1 . 20107 1 stop_ save_