data_4725 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4725 _Entry.Title ; Determination of the three dimensional structure and HN--S hydrogen bonding of the synthetic 113Cd3-beta-N domain of lobster MT-1 by Nuclear Magnetic Resonance ; _Entry.Type . _Entry.Version_type original _Entry.Submission_date 2000-04-25 _Entry.Accession_date 2000-04-27 _Entry.Last_release_date 2002-04-03 _Entry.Original_release_date 2002-04-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Amalia Munoz . . . 4725 2 F. Forsterling . Holger . 4725 3 C. Shaw . Frank III 4725 4 David Petering . H . 4725 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 4 4725 coupling_constants 1 4725 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 114 4725 '13C chemical shifts' 41 4725 'coupling constants' 34 4725 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-04-03 2000-04-25 original author . 4725 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4725 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 22191392 _Citation.DOI . _Citation.PubMed_ID 12203008 _Citation.Full_citation . _Citation.Title ; Structure of the 113Cd3 Beta Domains from Homarus americanus Metallothionein-1: Hydrogen bonding and Solvent Accessibility of Sulfur Atoms ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Inorg. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 7 _Citation.Journal_issue 7-8 _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 713 _Citation.Page_last 724 _Citation.Year 2002 _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 Amalia Munoz . . . 4725 1 2 F. Forsterling . Holger . 4725 1 3 C. Shaw . Frank III 4725 1 4 David Petering . H . 4725 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID lobster 4725 1 metallothionein 4725 1 2D-NMR 4725 1 beta-domain 4725 1 H-bonding 4725 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_MT _Assembly.Sf_category assembly _Assembly.Sf_framecode MT _Assembly.Entry_ID 4725 _Assembly.ID 1 _Assembly.Name metallothionein _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all other bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details ; Cadmium numbering was done according to the 113Cd chemical shifts within the whole protein (i.e. Cd_II has the same chemical shift than Cd(II) of the holoprotein). ; _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4725 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'beta n' 1 $beta_n . . . native . . . . . 4725 1 2 'Cd II' 2 $CD . . . native . . . . . 4725 1 3 'Cd III' 2 $CD . . . native . . . . . 4725 1 4 'Cd V' 2 $CD . . . native . . . . . 4725 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 coordinative single . 2 . . CD 1 1 CD . 1 . 1 CYS 4 4 SG . . . . . . . . . . 4725 1 2 coordinative single . 2 . . CD 1 1 CD . 1 . 1 CYS 5 5 SG . . . . . . . . . . 4725 1 3 coordinative single . 2 . . CD 1 1 CD . 1 . 1 CYS 11 11 SG . . . . . . . . . . 4725 1 4 coordinative single . 2 . . CD 1 1 CD . 1 . 1 CYS 20 20 SG . . . . . . . . . . 4725 1 5 coordinative single . 3 . . CD 1 1 CD . 1 . 1 CYS 5 5 SG . . . . . . . . . . 4725 1 6 coordinative single . 3 . . CD 1 1 CD . 1 . 1 CYS 9 9 SG . . . . . . . . . . 4725 1 7 coordinative single . 3 . . CD 1 1 CD . 1 . 1 CYS 22 22 SG . . . . . . . . . . 4725 1 8 coordinative single . 3 . . CD 1 1 CD . 1 . 1 CYS 25 25 SG . . . . . . . . . . 4725 1 9 coordinative single . 4 . . CD 1 1 CD . 1 . 1 CYS 11 11 SG . . . . . . . . . . 4725 1 10 coordinative single . 4 . . CD 1 1 CD . 1 . 1 CYS 16 16 SG . . . . . . . . . . 4725 1 11 coordinative single . 4 . . CD 1 1 CD . 1 . 1 CYS 25 25 SG . . . . . . . . . . 4725 1 12 coordinative single . 4 . . CD 1 1 CD . 1 . 1 CYS 27 27 SG . . . . . . . . . . 4725 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID metallothionein system 4725 1 MT abbreviation 4725 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID ; metal detoxification Cu-regulation ; 4725 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_beta_n _Entity.Sf_category entity _Entity.Sf_framecode beta_n _Entity.Entry_ID 4725 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'beta n' _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 ; PGPCCKDKCECAEGGCKTGC KCTSCRCA ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all other bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 1J5M . "Solution Structure Of The Synthetic 113cd_3 Beta_n Domain Of Lobster Metallothionein-1" . . . . . 96.43 28 100.00 100.00 7.28e-07 . . . . 4725 1 2 no EMBL CAC42504 . "metallothionein [Homarus americanus]" . . . . . 100.00 58 100.00 100.00 2.35e-07 . . . . 4725 1 3 no EMBL CAC80859 . "metallothionein [Homarus americanus]" . . . . . 100.00 58 100.00 100.00 2.35e-07 . . . . 4725 1 4 no SP P29499 . "RecName: Full=Metallothionein-1; AltName: Full=CuMT-1" . . . . . 100.00 58 100.00 100.00 2.42e-07 . . . . 4725 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'beta n' common 4725 1 'beta n' variant 4725 1 'beta n' abbreviation 4725 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 . PRO . 4725 1 2 . GLY . 4725 1 3 . PRO . 4725 1 4 . CYS . 4725 1 5 . CYS . 4725 1 6 . LYS . 4725 1 7 . ASP . 4725 1 8 . LYS . 4725 1 9 . CYS . 4725 1 10 . GLU . 4725 1 11 . CYS . 4725 1 12 . ALA . 4725 1 13 . GLU . 4725 1 14 . GLY . 4725 1 15 . GLY . 4725 1 16 . CYS . 4725 1 17 . LYS . 4725 1 18 . THR . 4725 1 19 . GLY . 4725 1 20 . CYS . 4725 1 21 . LYS . 4725 1 22 . CYS . 4725 1 23 . THR . 4725 1 24 . SER . 4725 1 25 . CYS . 4725 1 26 . ARG . 4725 1 27 . CYS . 4725 1 28 . ALA . 4725 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 . PRO 1 1 4725 1 . GLY 2 2 4725 1 . PRO 3 3 4725 1 . CYS 4 4 4725 1 . CYS 5 5 4725 1 . LYS 6 6 4725 1 . ASP 7 7 4725 1 . LYS 8 8 4725 1 . CYS 9 9 4725 1 . GLU 10 10 4725 1 . CYS 11 11 4725 1 . ALA 12 12 4725 1 . GLU 13 13 4725 1 . GLY 14 14 4725 1 . GLY 15 15 4725 1 . CYS 16 16 4725 1 . LYS 17 17 4725 1 . THR 18 18 4725 1 . GLY 19 19 4725 1 . CYS 20 20 4725 1 . LYS 21 21 4725 1 . CYS 22 22 4725 1 . THR 23 23 4725 1 . SER 24 24 4725 1 . CYS 25 25 4725 1 . ARG 26 26 4725 1 . CYS 27 27 4725 1 . ALA 28 28 4725 1 stop_ save_ save_CD _Entity.Sf_category entity _Entity.Sf_framecode CD _Entity.Entry_ID 4725 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CD _Entity.Type non-polymer _Entity.Polymer_common_type . _Entity.Polymer_type . _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code . _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states no _Entity.Ambiguous_chem_comp_sites no _Entity.Nstd_monomer . _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID CD _Entity.Nonpolymer_comp_label $chem_comp_CD _Entity.Number_of_monomers . _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state . _Entity.Src_method . _Entity.Parent_entity_ID 2 _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 . CD . 4725 2 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 4725 _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 $beta_n . 6706 organism . 'Homarus americanus' Lobster . . Eukaryota Metazoa Homarus americanus . . . hepatopancreas . . . . . . . . . . . . . . . . . 4725 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 4725 _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 $beta_n . 'purified from the natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4725 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CD _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CD _Chem_comp.Entry_ID 4725 _Chem_comp.ID CD _Chem_comp.Provenance . _Chem_comp.Name 'CADMIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CD _Chem_comp.Ambiguous_flag no _Chem_comp.Initial_date 1999-07-08 _Chem_comp.Modified_date 2011-06-04 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code CD _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 . _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 2 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula Cd _Chem_comp.Formula_weight 112.411 _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 PDBE _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 Jul 19 10:41:15 2011 ; _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 [Cd+2] SMILES ACDLabs 10.04 4725 CD [Cd++] SMILES_CANONICAL CACTVS 3.341 4725 CD [Cd++] SMILES CACTVS 3.341 4725 CD [Cd+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4725 CD [Cd+2] SMILES 'OpenEye OEToolkits' 1.5.0 4725 CD InChI=1S/Cd/q+2 InChI InChI 1.03 4725 CD WLZRMCYVCSSEQC-UHFFFAOYSA-N InChIKey InChI 1.03 4725 CD 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 cadmium 'SYSTEMATIC NAME' ACDLabs 10.04 4725 CD 'cadmium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4725 CD 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 CD . CD . . CD . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4725 CD stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4725 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'beta n' '[U-99% 113Cd]' . . 1 $beta_n . . 4.0 . . mM . . . . 4725 1 stop_ save_ ####################### # Sample conditions # ####################### save_conditions_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode conditions_1 _Sample_condition_list.Entry_ID 4725 _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 7.4 0.2 n/a 4725 1 temperature 298 1 K 4725 1 stop_ save_ ############################ # Computer software used # ############################ save_FELIX _Software.Sf_category software _Software.Sf_framecode FELIX _Software.Entry_ID 4725 _Software.ID 1 _Software.Name FELIX _Software.Version 97.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'resonance assignments' 4725 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 4725 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4725 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 NMR_spectrometer Bruker DRX . 500 . . . 4725 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 4725 _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 'TOCSY (278, 283, 298 and 313 K),' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4725 1 2 'NOESY (60 and 150 ms at 278 and 298 K)' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4725 1 3 DQF-COSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4725 1 4 'P.E. COSY' . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4725 1 5 1H-113Cd-HSQC-TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4725 1 6 HSED . . . . . . . . . . . 1 $sample_1 . . . 1 $conditions_1 . . . 1 $NMR_spectrometer . . . . . . . . . . . . . . . . 4725 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4725 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name 'TOCSY (278, 283, 298 and 313 K),' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4725 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name 'NOESY (60 and 150 ms at 278 and 298 K)' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4725 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name DQF-COSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4725 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name 'P.E. COSY' _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_5 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_5 _NMR_spec_expt.Entry_ID 4725 _NMR_spec_expt.ID 5 _NMR_spec_expt.Name 1H-113Cd-HSQC-TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_6 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_6 _NMR_spec_expt.Entry_ID 4725 _NMR_spec_expt.ID 6 _NMR_spec_expt.Name HSED _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID 1 _NMR_spec_expt.NMR_spectrometer_label $NMR_spectrometer _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID 1 _NMR_spec_expt.Software_label $FELIX _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 4725 _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 H2O protons . . . . ppm 4.78 internal direct . internal . . 1 $entry_citation . . 1 $entry_citation 4725 1 C 13 DSS 'methyl protons' . . . . ppm . external indirect 0.25144954 . . . 1 $entry_citation . . 1 $entry_citation 4725 1 Cd 113 Cd(ClO4)2 cadmium . . . . ppm 0.0 external direct . . . . 1 $entry_citation . . 1 $entry_citation 4725 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 4725 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details ; 113Cd chemical shifts at 298K are: 648.6 ppm for Cd(II), 646.3 ppm for Cd(III) and 640.8 ppm for Cd(V) ; _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4725 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 PRO HA H 1 4.54 0.03 . 1 . . . . . . . . 4725 1 2 . 1 1 1 1 PRO HB2 H 1 2.31 0.03 . 2 . . . . . . . . 4725 1 3 . 1 1 1 1 PRO HB3 H 1 2.11 0.03 . 2 . . . . . . . . 4725 1 4 . 1 1 1 1 PRO HD2 H 1 3.52 0.03 . 2 . . . . . . . . 4725 1 5 . 1 1 1 1 PRO HD3 H 1 3.42 0.03 . 2 . . . . . . . . 4725 1 6 . 1 1 2 2 GLY HA2 H 1 4.08 0.03 . 2 . . . . . . . . 4725 1 7 . 1 1 2 2 GLY HA3 H 1 3.92 0.03 . 2 . . . . . . . . 4725 1 8 . 1 1 2 2 GLY CA C 13 42.18 0.3 . 1 . . . . . . . . 4725 1 9 . 1 1 3 3 PRO HA H 1 4.44 0.03 . 1 . . . . . . . . 4725 1 10 . 1 1 3 3 PRO HB2 H 1 2.165 0.03 . 2 . . . . . . . . 4725 1 11 . 1 1 3 3 PRO HD2 H 1 3.79 0.03 . 2 . . . . . . . . 4725 1 12 . 1 1 3 3 PRO HD3 H 1 3.38 0.03 . 2 . . . . . . . . 4725 1 13 . 1 1 4 4 CYS H H 1 7.59 0.03 . 1 . . . . . . . . 4725 1 14 . 1 1 4 4 CYS HA H 1 4.92 0.03 . 1 . . . . . . . . 4725 1 15 . 1 1 4 4 CYS HB2 H 1 3.12 0.03 . 2 . . . . . . . . 4725 1 16 . 1 1 4 4 CYS HB3 H 1 3.00 0.03 . 2 . . . . . . . . 4725 1 17 . 1 1 4 4 CYS CA C 13 54.33 0.3 . 1 . . . . . . . . 4725 1 18 . 1 1 4 4 CYS CB C 13 30.45 0.3 . 1 . . . . . . . . 4725 1 19 . 1 1 5 5 CYS H H 1 10.08 0.03 . 1 . . . . . . . . 4725 1 20 . 1 1 5 5 CYS HA H 1 4.60 0.03 . 1 . . . . . . . . 4725 1 21 . 1 1 5 5 CYS CA C 13 58.09 0.3 . 1 . . . . . . . . 4725 1 22 . 1 1 5 5 CYS CB C 13 25.72 0.3 . 1 . . . . . . . . 4725 1 23 . 1 1 6 6 LYS H H 1 8.45 0.03 . 1 . . . . . . . . 4725 1 24 . 1 1 6 6 LYS HA H 1 3.84 0.03 . 1 . . . . . . . . 4725 1 25 . 1 1 6 6 LYS HB2 H 1 1.67 0.03 . 2 . . . . . . . . 4725 1 26 . 1 1 6 6 LYS HB3 H 1 1.59 0.03 . 2 . . . . . . . . 4725 1 27 . 1 1 6 6 LYS CA C 13 57.70 0.3 . 1 . . . . . . . . 4725 1 28 . 1 1 6 6 LYS CB C 13 30.02 0.3 . 1 . . . . . . . . 4725 1 29 . 1 1 6 6 LYS CG C 13 22.95 0.3 . 1 . . . . . . . . 4725 1 30 . 1 1 7 7 ASP H H 1 8.74 0.03 . 1 . . . . . . . . 4725 1 31 . 1 1 7 7 ASP HA H 1 4.65 0.03 . 1 . . . . . . . . 4725 1 32 . 1 1 7 7 ASP HB2 H 1 2.63 0.03 . 2 . . . . . . . . 4725 1 33 . 1 1 7 7 ASP HB3 H 1 2.47 0.03 . 2 . . . . . . . . 4725 1 34 . 1 1 8 8 LYS H H 1 7.68 0.03 . 1 . . . . . . . . 4725 1 35 . 1 1 8 8 LYS HA H 1 4.29 0.03 . 1 . . . . . . . . 4725 1 36 . 1 1 8 8 LYS HB2 H 1 1.86 0.03 . 2 . . . . . . . . 4725 1 37 . 1 1 8 8 LYS HB3 H 1 1.63 0.03 . 2 . . . . . . . . 4725 1 38 . 1 1 8 8 LYS HG2 H 1 1.26 0.03 . 2 . . . . . . . . 4725 1 39 . 1 1 8 8 LYS HG3 H 1 0.90 0.03 . 2 . . . . . . . . 4725 1 40 . 1 1 8 8 LYS CA C 13 52.18 0.3 . 1 . . . . . . . . 4725 1 41 . 1 1 8 8 LYS CB C 13 31.15 0.3 . 1 . . . . . . . . 4725 1 42 . 1 1 8 8 LYS CG C 13 20.56 0.3 . 1 . . . . . . . . 4725 1 43 . 1 1 8 8 LYS CD C 13 26.82 0.3 . 1 . . . . . . . . 4725 1 44 . 1 1 8 8 LYS CE C 13 39.75 0.3 . 1 . . . . . . . . 4725 1 45 . 1 1 9 9 CYS H H 1 8.77 0.03 . 1 . . . . . . . . 4725 1 46 . 1 1 9 9 CYS HA H 1 4.26 0.03 . 1 . . . . . . . . 4725 1 47 . 1 1 9 9 CYS HB2 H 1 2.76 0.03 . 2 . . . . . . . . 4725 1 48 . 1 1 9 9 CYS HB3 H 1 2.84 0.03 . 2 . . . . . . . . 4725 1 49 . 1 1 10 10 GLU H H 1 8.68 0.03 . 1 . . . . . . . . 4725 1 50 . 1 1 10 10 GLU HA H 1 4.63 0.03 . 1 . . . . . . . . 4725 1 51 . 1 1 10 10 GLU HB2 H 1 2.19 0.03 . 2 . . . . . . . . 4725 1 52 . 1 1 10 10 GLU HG2 H 1 2.37 0.03 . 2 . . . . . . . . 4725 1 53 . 1 1 10 10 GLU HG3 H 1 2.11 0.03 . 2 . . . . . . . . 4725 1 54 . 1 1 10 10 GLU CA C 13 53.90 0.3 . 1 . . . . . . . . 4725 1 55 . 1 1 11 11 CYS H H 1 8.22 0.03 . 1 . . . . . . . . 4725 1 56 . 1 1 11 11 CYS HA H 1 4.60 0.03 . 1 . . . . . . . . 4725 1 57 . 1 1 11 11 CYS HB2 H 1 2.52 0.03 . 2 . . . . . . . . 4725 1 58 . 1 1 11 11 CYS HB3 H 1 2.81 0.03 . 2 . . . . . . . . 4725 1 59 . 1 1 11 11 CYS CA C 13 63.95 0.3 . 1 . . . . . . . . 4725 1 60 . 1 1 12 12 ALA H H 1 8.83 0.03 . 1 . . . . . . . . 4725 1 61 . 1 1 12 12 ALA HA H 1 4.14 0.03 . 1 . . . . . . . . 4725 1 62 . 1 1 12 12 ALA HB1 H 1 1.34 0.03 . 1 . . . . . . . . 4725 1 63 . 1 1 12 12 ALA HB2 H 1 1.34 0.03 . 1 . . . . . . . . 4725 1 64 . 1 1 12 12 ALA HB3 H 1 1.34 0.03 . 1 . . . . . . . . 4725 1 65 . 1 1 12 12 ALA CB C 13 15.44 0.3 . 1 . . . . . . . . 4725 1 66 . 1 1 13 13 GLU H H 1 7.72 0.03 . 1 . . . . . . . . 4725 1 67 . 1 1 13 13 GLU HA H 1 4.33 0.03 . 1 . . . . . . . . 4725 1 68 . 1 1 13 13 GLU HB2 H 1 2.16 0.03 . 2 . . . . . . . . 4725 1 69 . 1 1 13 13 GLU HB3 H 1 2.05 0.03 . 2 . . . . . . . . 4725 1 70 . 1 1 13 13 GLU CA C 13 53.79 0.3 . 1 . . . . . . . . 4725 1 71 . 1 1 13 13 GLU CB C 13 27.48 0.3 . 1 . . . . . . . . 4725 1 72 . 1 1 13 13 GLU CG C 13 34.05 0.3 . 1 . . . . . . . . 4725 1 73 . 1 1 14 14 GLY H H 1 7.91 0.03 . 1 . . . . . . . . 4725 1 74 . 1 1 14 14 GLY HA2 H 1 4.12 0.03 . 1 . . . . . . . . 4725 1 75 . 1 1 14 14 GLY CA C 13 44.17 0.3 . 1 . . . . . . . . 4725 1 76 . 1 1 15 15 GLY H H 1 8.18 0.03 . 1 . . . . . . . . 4725 1 77 . 1 1 15 15 GLY HA2 H 1 4.27 0.03 . 2 . . . . . . . . 4725 1 78 . 1 1 15 15 GLY HA3 H 1 3.72 0.03 . 2 . . . . . . . . 4725 1 79 . 1 1 15 15 GLY CA C 13 43.23 0.3 . 1 . . . . . . . . 4725 1 80 . 1 1 16 16 CYS H H 1 8.65 0.03 . 1 . . . . . . . . 4725 1 81 . 1 1 16 16 CYS HA H 1 4.78 0.03 . 1 . . . . . . . . 4725 1 82 . 1 1 16 16 CYS HB2 H 1 3.13 0.03 . 2 . . . . . . . . 4725 1 83 . 1 1 16 16 CYS HB3 H 1 3.05 0.03 . 2 . . . . . . . . 4725 1 84 . 1 1 16 16 CYS CA C 13 60.71 0.3 . 1 . . . . . . . . 4725 1 85 . 1 1 16 16 CYS CB C 13 29.51 0.3 . 1 . . . . . . . . 4725 1 86 . 1 1 17 17 LYS H H 1 9.40 0.03 . 1 . . . . . . . . 4725 1 87 . 1 1 17 17 LYS HA H 1 4.70 0.03 . 1 . . . . . . . . 4725 1 88 . 1 1 17 17 LYS HB2 H 1 1.97 0.03 . 2 . . . . . . . . 4725 1 89 . 1 1 17 17 LYS HB3 H 1 1.40 0.03 . 2 . . . . . . . . 4725 1 90 . 1 1 17 17 LYS CA C 13 50.93 0.3 . 1 . . . . . . . . 4725 1 91 . 1 1 17 17 LYS CB C 13 33.97 0.3 . 1 . . . . . . . . 4725 1 92 . 1 1 18 18 THR H H 1 8.71 0.03 . 1 . . . . . . . . 4725 1 93 . 1 1 18 18 THR HA H 1 3.87 0.03 . 1 . . . . . . . . 4725 1 94 . 1 1 18 18 THR HB H 1 3.89 0.03 . 1 . . . . . . . . 4725 1 95 . 1 1 18 18 THR HG21 H 1 1.17 0.03 . 1 . . . . . . . . 4725 1 96 . 1 1 18 18 THR HG22 H 1 1.17 0.03 . 1 . . . . . . . . 4725 1 97 . 1 1 18 18 THR HG23 H 1 1.17 0.03 . 1 . . . . . . . . 4725 1 98 . 1 1 18 18 THR CA C 13 62.70 0.3 . 1 . . . . . . . . 4725 1 99 . 1 1 18 18 THR CB C 13 66.53 0.3 . 1 . . . . . . . . 4725 1 100 . 1 1 19 19 GLY H H 1 9.42 0.03 . 1 . . . . . . . . 4725 1 101 . 1 1 19 19 GLY HA2 H 1 4.19 0.03 . 2 . . . . . . . . 4725 1 102 . 1 1 19 19 GLY HA3 H 1 3.53 0.03 . 2 . . . . . . . . 4725 1 103 . 1 1 20 20 CYS H H 1 7.23 0.03 . 1 . . . . . . . . 4725 1 104 . 1 1 20 20 CYS HA H 1 3.92 0.03 . 1 . . . . . . . . 4725 1 105 . 1 1 20 20 CYS HB2 H 1 2.85 0.03 . 2 . . . . . . . . 4725 1 106 . 1 1 20 20 CYS HB3 H 1 3.11 0.03 . 2 . . . . . . . . 4725 1 107 . 1 1 21 21 LYS H H 1 9.61 0.03 . 1 . . . . . . . . 4725 1 108 . 1 1 21 21 LYS HA H 1 4.53 0.03 . 1 . . . . . . . . 4725 1 109 . 1 1 21 21 LYS HB2 H 1 2.07 0.03 . 2 . . . . . . . . 4725 1 110 . 1 1 21 21 LYS CA C 13 52.61 0.3 . 1 . . . . . . . . 4725 1 111 . 1 1 21 21 LYS CB C 13 31.58 0.3 . 1 . . . . . . . . 4725 1 112 . 1 1 22 22 CYS H H 1 9.27 0.03 . 1 . . . . . . . . 4725 1 113 . 1 1 22 22 CYS HA H 1 4.30 0.03 . 1 . . . . . . . . 4725 1 114 . 1 1 22 22 CYS HB2 H 1 2.79 0.03 . 2 . . . . . . . . 4725 1 115 . 1 1 22 22 CYS HB3 H 1 3.06 0.03 . 2 . . . . . . . . 4725 1 116 . 1 1 22 22 CYS CA C 13 58.09 0.3 . 1 . . . . . . . . 4725 1 117 . 1 1 22 22 CYS CB C 13 30.18 0.3 . 1 . . . . . . . . 4725 1 118 . 1 1 23 23 THR H H 1 8.92 0.03 . 1 . . . . . . . . 4725 1 119 . 1 1 23 23 THR HA H 1 4.60 0.03 . 1 . . . . . . . . 4725 1 120 . 1 1 23 23 THR HG21 H 1 1.24 0.03 . 1 . . . . . . . . 4725 1 121 . 1 1 23 23 THR HG22 H 1 1.24 0.03 . 1 . . . . . . . . 4725 1 122 . 1 1 23 23 THR HG23 H 1 1.24 0.03 . 1 . . . . . . . . 4725 1 123 . 1 1 23 23 THR CB C 13 66.57 0.3 . 1 . . . . . . . . 4725 1 124 . 1 1 24 24 SER H H 1 9.57 0.03 . 1 . . . . . . . . 4725 1 125 . 1 1 24 24 SER HA H 1 4.53 0.03 . 1 . . . . . . . . 4725 1 126 . 1 1 24 24 SER HB2 H 1 3.90 0.03 . 2 . . . . . . . . 4725 1 127 . 1 1 24 24 SER HB3 H 1 3.76 0.03 . 2 . . . . . . . . 4725 1 128 . 1 1 24 24 SER CA C 13 57.66 0.3 . 1 . . . . . . . . 4725 1 129 . 1 1 24 24 SER CB C 13 61.72 0.3 . 1 . . . . . . . . 4725 1 130 . 1 1 25 25 CYS H H 1 7.38 0.03 . 1 . . . . . . . . 4725 1 131 . 1 1 25 25 CYS HA H 1 4.97 0.03 . 1 . . . . . . . . 4725 1 132 . 1 1 25 25 CYS HB2 H 1 3.57 0.03 . 2 . . . . . . . . 4725 1 133 . 1 1 25 25 CYS HB3 H 1 2.97 0.03 . 2 . . . . . . . . 4725 1 134 . 1 1 25 25 CYS CA C 13 52.73 0.3 . 1 . . . . . . . . 4725 1 135 . 1 1 25 25 CYS CB C 13 32.87 0.3 . 1 . . . . . . . . 4725 1 136 . 1 1 26 26 ARG H H 1 8.65 0.03 . 1 . . . . . . . . 4725 1 137 . 1 1 26 26 ARG HA H 1 5.02 0.03 . 1 . . . . . . . . 4725 1 138 . 1 1 26 26 ARG HB2 H 1 1.71 0.03 . 2 . . . . . . . . 4725 1 139 . 1 1 26 26 ARG HB3 H 1 1.63 0.03 . 2 . . . . . . . . 4725 1 140 . 1 1 26 26 ARG HG2 H 1 1.57 0.03 . 2 . . . . . . . . 4725 1 141 . 1 1 26 26 ARG HG3 H 1 1.47 0.03 . 2 . . . . . . . . 4725 1 142 . 1 1 26 26 ARG CA C 13 55.90 0.3 . 1 . . . . . . . . 4725 1 143 . 1 1 27 27 CYS H H 1 8.36 0.03 . 1 . . . . . . . . 4725 1 144 . 1 1 27 27 CYS HA H 1 3.51 0.03 . 1 . . . . . . . . 4725 1 145 . 1 1 27 27 CYS HB2 H 1 2.49 0.03 . 2 . . . . . . . . 4725 1 146 . 1 1 27 27 CYS HB3 H 1 2.88 0.03 . 2 . . . . . . . . 4725 1 147 . 1 1 27 27 CYS CA C 13 59.54 0.3 . 1 . . . . . . . . 4725 1 148 . 1 1 27 27 CYS CB C 13 28.22 0.3 . 1 . . . . . . . . 4725 1 149 . 1 1 28 28 ALA H H 1 8.11 0.03 . 1 . . . . . . . . 4725 1 150 . 1 1 28 28 ALA HA H 1 4.00 0.03 . 1 . . . . . . . . 4725 1 151 . 1 1 28 28 ALA HB1 H 1 1.26 0.03 . 1 . . . . . . . . 4725 1 152 . 1 1 28 28 ALA HB2 H 1 1.26 0.03 . 1 . . . . . . . . 4725 1 153 . 1 1 28 28 ALA HB3 H 1 1.26 0.03 . 1 . . . . . . . . 4725 1 154 . 1 1 28 28 ALA CA C 13 51.48 0.3 . 1 . . . . . . . . 4725 1 155 . 1 1 28 28 ALA CB C 13 18.06 0.3 . 1 . . . . . . . . 4725 1 stop_ save_ save_chemical_shifts_2 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_2 _Assigned_chem_shift_list.Entry_ID 4725 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4725 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 2 1 1 CD Cd Cd 113 648.6 . . 1 . . . . . . . . 4725 2 stop_ save_ save_chemical_shifts_3 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_3 _Assigned_chem_shift_list.Entry_ID 4725 _Assigned_chem_shift_list.ID 3 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4725 3 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 . 3 2 1 1 CD Cd Cd 113 646.3 . . 1 . . . . . . . . 4725 3 stop_ save_ save_chemical_shifts_4 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shifts_4 _Assigned_chem_shift_list.Entry_ID 4725 _Assigned_chem_shift_list.ID 4 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID . . 1 $sample_1 . 4725 4 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 . 4 2 1 1 CD Cd Cd 113 640.8 . . 1 . . . . . . . . 4725 4 stop_ save_ ######################## # Coupling constants # ######################## save_J_values_1 _Coupling_constant_list.Sf_category coupling_constants _Coupling_constant_list.Sf_framecode J_values_1 _Coupling_constant_list.Entry_ID 4725 _Coupling_constant_list.ID 1 _Coupling_constant_list.Sample_condition_list_ID 1 _Coupling_constant_list.Sample_condition_list_label $conditions_1 _Coupling_constant_list.Spectrometer_frequency_1H 500 _Coupling_constant_list.Details . _Coupling_constant_list.Text_data_format . _Coupling_constant_list.Text_data . loop_ _Coupling_constant_experiment.Experiment_ID _Coupling_constant_experiment.Experiment_name _Coupling_constant_experiment.Sample_ID _Coupling_constant_experiment.Sample_label _Coupling_constant_experiment.Sample_state _Coupling_constant_experiment.Entry_ID _Coupling_constant_experiment.Coupling_constant_list_ID . . 1 $sample_1 . 4725 1 stop_ loop_ _Coupling_constant.ID _Coupling_constant.Code _Coupling_constant.Assembly_atom_ID_1 _Coupling_constant.Entity_assembly_ID_1 _Coupling_constant.Entity_ID_1 _Coupling_constant.Comp_index_ID_1 _Coupling_constant.Seq_ID_1 _Coupling_constant.Comp_ID_1 _Coupling_constant.Atom_ID_1 _Coupling_constant.Atom_type_1 _Coupling_constant.Atom_isotope_number_1 _Coupling_constant.Ambiguity_code_1 _Coupling_constant.Assembly_atom_ID_2 _Coupling_constant.Entity_assembly_ID_2 _Coupling_constant.Entity_ID_2 _Coupling_constant.Comp_index_ID_2 _Coupling_constant.Seq_ID_2 _Coupling_constant.Comp_ID_2 _Coupling_constant.Atom_ID_2 _Coupling_constant.Atom_type_2 _Coupling_constant.Atom_isotope_number_2 _Coupling_constant.Ambiguity_code_2 _Coupling_constant.Val _Coupling_constant.Val_min _Coupling_constant.Val_max _Coupling_constant.Val_err _Coupling_constant.Resonance_ID_1 _Coupling_constant.Resonance_ID_2 _Coupling_constant.Auth_entity_assembly_ID_1 _Coupling_constant.Auth_seq_ID_1 _Coupling_constant.Auth_comp_ID_1 _Coupling_constant.Auth_atom_ID_1 _Coupling_constant.Auth_entity_assembly_ID_2 _Coupling_constant.Auth_seq_ID_2 _Coupling_constant.Auth_comp_ID_2 _Coupling_constant.Auth_atom_ID_2 _Coupling_constant.Details _Coupling_constant.Entry_ID _Coupling_constant.Coupling_constant_list_ID 1 3JHNHA . 1 1 4 4 CYS H . . . . 1 1 4 4 CYS HA . . . 8.3 . . 2 . . . . . . . . . . . 4725 1 2 3JHNHA . 1 1 5 5 CYS H . . . . 1 1 5 5 CYS HA . . . 8.6 . . 2 . . . . . . . . . . . 4725 1 3 3JHNHA . 1 1 6 6 LYS H . . . . 1 1 6 6 LYS HA . . . 7.5 . . 2 . . . . . . . . . . . 4725 1 4 3JHNHA . 1 1 7 7 ASP H . . . . 1 1 7 7 ASP HA . . . 10.9 . . 2 . . . . . . . . . . . 4725 1 5 3JHNHA . 1 1 8 8 LYS H . . . . 1 1 8 8 LYS HA . . . 8.7 . . 2 . . . . . . . . . . . 4725 1 6 3JHNHA . 1 1 9 9 CYS H . . . . 1 1 9 9 CYS HA . . . 8.0 . . 2 . . . . . . . . . . . 4725 1 7 3JHNHA . 1 1 10 10 GLU H . . . . 1 1 10 10 GLU HA . . . 11.2 . . 2 . . . . . . . . . . . 4725 1 8 3JHNHA . 1 1 11 11 CYS H . . . . 1 1 11 11 CYS HA . . . 7.3 . . 2 . . . . . . . . . . . 4725 1 9 3JHNHA . 1 1 12 12 ALA H . . . . 1 1 12 12 ALA HA . . . 8.8 . . 2 . . . . . . . . . . . 4725 1 10 3JHNHA . 1 1 13 13 GLU H . . . . 1 1 13 13 GLU HA . . . 9.9 . . 2 . . . . . . . . . . . 4725 1 11 3JHNHA . 1 1 16 16 CYS H . . . . 1 1 16 16 CYS HA . . . 7.1 . . 2 . . . . . . . . . . . 4725 1 12 3JHNHA . 1 1 17 17 LYS H . . . . 1 1 17 17 LYS HA . . . 10.3 . . 2 . . . . . . . . . . . 4725 1 13 3JHNHA . 1 1 18 18 THR H . . . . 1 1 18 18 THR HA . . . 8.32 . . 2 . . . . . . . . . . . 4725 1 14 3JHNHA . 1 1 20 20 CYS H . . . . 1 1 20 20 CYS HA . . . 5.3 . . 2 . . . . . . . . . . . 4725 1 15 3JHNHA . 1 1 21 21 LYS H . . . . 1 1 21 21 LYS HA . . . 10.9 . . 2 . . . . . . . . . . . 4725 1 16 3JHNHA . 1 1 22 22 CYS H . . . . 1 1 22 22 CYS HA . . . 5.9 . . 2 . . . . . . . . . . . 4725 1 17 3JHNHA . 1 1 23 23 THR H . . . . 1 1 23 23 THR HA . . . 9.6 . . 2 . . . . . . . . . . . 4725 1 18 3JHNHA . 1 1 24 24 SER H . . . . 1 1 24 24 SER HA . . . 8.5 . . 2 . . . . . . . . . . . 4725 1 19 3JHNHA . 1 1 25 25 CYS H . . . . 1 1 25 25 CYS HA . . . 9.6 . . 2 . . . . . . . . . . . 4725 1 20 3JHNHA . 1 1 26 26 ARG H . . . . 1 1 26 26 ARG HA . . . 14.0 . . 2 . . . . . . . . . . . 4725 1 21 3JHNHA . 1 1 27 27 CYS H . . . . 1 1 27 27 CYS HA . . . 11.0 . . 2 . . . . . . . . . . . 4725 1 22 3JHNHA . 1 1 28 28 ALA H . . . . 1 1 28 28 ALA HA . . . 8.1 . . 2 . . . . . . . . . . . 4725 1 23 3JHAHB2 . 1 1 9 9 CYS HA . . . . 1 1 9 9 CYS HB2 . . . 11.0 . . 2 . . . . . . . . . . . 4725 1 24 3JHAHB3 . 1 1 9 9 CYS HA . . . . 1 1 9 9 CYS HB3 . . . 6.0 . . 2 . . . . . . . . . . . 4725 1 25 3JHAHB . 1 1 11 11 CYS HA . . . . 1 1 11 11 CYS HB2 . . . 9.0 . . 2 . . . . . . . . . . . 4725 1 26 3JHAHB . 1 1 11 11 CYS HA . . . . 1 1 11 11 CYS HB3 . . . 3.0 . . 2 . . . . . . . . . . . 4725 1 27 3JHAHB . 1 1 20 20 CYS HA . . . . 1 1 20 20 CYS HB2 . . . 5.3 . . 2 . . . . . . . . . . . 4725 1 28 3JHAHB . 1 1 20 20 CYS HA . . . . 1 1 20 20 CYS HB3 . . . 7.0 . . 2 . . . . . . . . . . . 4725 1 29 3JHAHB2 . 1 1 22 22 CYS HA . . . . 1 1 22 22 CYS HB2 . . . 12.0 . . 2 . . . . . . . . . . . 4725 1 30 3JHAHB3 . 1 1 22 22 CYS HA . . . . 1 1 22 22 CYS HB3 . . . 5.2 . . 2 . . . . . . . . . . . 4725 1 31 3JHAHB2 . 1 1 25 25 CYS HA . . . . 1 1 25 25 CYS HB2 . . . 5.0 . . 2 . . . . . . . . . . . 4725 1 32 3JHAHB3 . 1 1 25 25 CYS HA . . . . 1 1 25 25 CYS HB3 . . . 3.0 . . 2 . . . . . . . . . . . 4725 1 33 3JHAHB2 . 1 1 27 27 CYS HA . . . . 1 1 27 27 CYS HB2 . . . 4.0 . . 2 . . . . . . . . . . . 4725 1 34 3JHAHB3 . 1 1 27 27 CYS HA . . . . 1 1 27 27 CYS HB3 . . . 11.0 . . 1 . . . . . . . . . . . 4725 1 stop_ save_