data_4823 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4823 _Entry.Title ; Conformations of the Regulatory Domain of Cardiac Troponin C Examined by Residual Dipolar Couplings; Holo form ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2000-09-07 _Entry.Accession_date 2000-09-07 _Entry.Last_release_date 2001-03-12 _Entry.Original_release_date 2001-03-12 _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 SOLID-STATE _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 Kimmo Paakkonen . . . 4823 2 Tia Sorsa . . . 4823 3 Torbjorn Drakenberg . . . 4823 4 Piero Pollesello . . . 4823 5 Carola Tilgmann . . . 4823 6 Perttu Permi . . . 4823 7 Sami Heikkinen . . . 4823 8 Ilkka Kilpelainen . . . 4823 9 Arto Annila . . . 4823 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID RDCs 1 4823 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID 'residual dipolar couplings' 52 4823 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 . . 2001-03-12 2000-09-08 original author . 4823 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 4822 'apo form' 4823 BMRB 4824 'complex with Troponin I peptide' 4823 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4823 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 20507572 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Conformations of the Regulatory Domain of Cardiac Troponin C Examined by Residual Dipolar Couplings ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Eur. J. Biochem.' _Citation.Journal_name_full 'European Journal of Biochemistry' _Citation.Journal_volume 267 _Citation.Journal_issue . _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 6665 _Citation.Page_last 6672 _Citation.Year 2000 _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 Kimmo Paakkonen . . . 4823 1 2 Tia Sorsa . . . 4823 1 3 Torbjorn Drakenberg . . . 4823 1 4 Piero Pollesello . . . 4823 1 5 Carola Tilgmann . . . 4823 1 6 Perttu Permi . . . 4823 1 7 Sami Heikkinen . . . 4823 1 8 Ilkka Kilpelainen . . . 4823 1 9 Arto Annila . . . 4823 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_NTnC_system _Assembly.Sf_category assembly _Assembly.Sf_framecode NTnC_system _Assembly.Entry_ID 4823 _Assembly.ID 1 _Assembly.Name 'N terminal domain of Cardiac Troponin C' _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 free' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4823 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 TnC 1 $TnC . . . native . . . . . 4823 1 2 'CA 2+' 2 $CA . . . native . . . . . 4823 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'N terminal domain of Cardiac Troponin C' system 4823 1 NTnC abbreviation 4823 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_TnC _Entity.Sf_category entity _Entity.Sf_framecode TnC _Entity.Entry_ID 4823 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Troponin C' _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 ; GSMDDIYKAAVEQLTEEQKN EFKAAFDIFVLGAEDGCIST KELGKVMRMLGQNPTPEELQ EMIDEVDEDGSGTVDFDEFL VMMVRCMKDDSKG ; _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 93 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all free' _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 2008-08-19 _Entity.DB_query_revised_last_date 2008-08-19 loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID TnC abbreviation 4823 1 'Troponin C' common 4823 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 . GLY . 4823 1 2 . SER . 4823 1 3 1 MET . 4823 1 4 2 ASP . 4823 1 5 3 ASP . 4823 1 6 4 ILE . 4823 1 7 5 TYR . 4823 1 8 6 LYS . 4823 1 9 7 ALA . 4823 1 10 8 ALA . 4823 1 11 9 VAL . 4823 1 12 10 GLU . 4823 1 13 11 GLN . 4823 1 14 12 LEU . 4823 1 15 13 THR . 4823 1 16 14 GLU . 4823 1 17 15 GLU . 4823 1 18 16 GLN . 4823 1 19 17 LYS . 4823 1 20 18 ASN . 4823 1 21 19 GLU . 4823 1 22 20 PHE . 4823 1 23 21 LYS . 4823 1 24 22 ALA . 4823 1 25 23 ALA . 4823 1 26 24 PHE . 4823 1 27 25 ASP . 4823 1 28 26 ILE . 4823 1 29 27 PHE . 4823 1 30 28 VAL . 4823 1 31 29 LEU . 4823 1 32 30 GLY . 4823 1 33 31 ALA . 4823 1 34 32 GLU . 4823 1 35 33 ASP . 4823 1 36 34 GLY . 4823 1 37 35 CYS . 4823 1 38 36 ILE . 4823 1 39 37 SER . 4823 1 40 38 THR . 4823 1 41 39 LYS . 4823 1 42 40 GLU . 4823 1 43 41 LEU . 4823 1 44 42 GLY . 4823 1 45 43 LYS . 4823 1 46 44 VAL . 4823 1 47 45 MET . 4823 1 48 46 ARG . 4823 1 49 47 MET . 4823 1 50 48 LEU . 4823 1 51 49 GLY . 4823 1 52 50 GLN . 4823 1 53 51 ASN . 4823 1 54 52 PRO . 4823 1 55 53 THR . 4823 1 56 54 PRO . 4823 1 57 55 GLU . 4823 1 58 56 GLU . 4823 1 59 57 LEU . 4823 1 60 58 GLN . 4823 1 61 59 GLU . 4823 1 62 60 MET . 4823 1 63 61 ILE . 4823 1 64 62 ASP . 4823 1 65 63 GLU . 4823 1 66 64 VAL . 4823 1 67 65 ASP . 4823 1 68 66 GLU . 4823 1 69 67 ASP . 4823 1 70 68 GLY . 4823 1 71 69 SER . 4823 1 72 70 GLY . 4823 1 73 71 THR . 4823 1 74 72 VAL . 4823 1 75 73 ASP . 4823 1 76 74 PHE . 4823 1 77 75 ASP . 4823 1 78 76 GLU . 4823 1 79 77 PHE . 4823 1 80 78 LEU . 4823 1 81 79 VAL . 4823 1 82 80 MET . 4823 1 83 81 MET . 4823 1 84 82 VAL . 4823 1 85 83 ARG . 4823 1 86 84 CYS . 4823 1 87 85 MET . 4823 1 88 86 LYS . 4823 1 89 87 ASP . 4823 1 90 88 ASP . 4823 1 91 89 SER . 4823 1 92 90 LYS . 4823 1 93 91 GLY . 4823 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 4823 1 . SER 2 2 4823 1 . MET 3 3 4823 1 . ASP 4 4 4823 1 . ASP 5 5 4823 1 . ILE 6 6 4823 1 . TYR 7 7 4823 1 . LYS 8 8 4823 1 . ALA 9 9 4823 1 . ALA 10 10 4823 1 . VAL 11 11 4823 1 . GLU 12 12 4823 1 . GLN 13 13 4823 1 . LEU 14 14 4823 1 . THR 15 15 4823 1 . GLU 16 16 4823 1 . GLU 17 17 4823 1 . GLN 18 18 4823 1 . LYS 19 19 4823 1 . ASN 20 20 4823 1 . GLU 21 21 4823 1 . PHE 22 22 4823 1 . LYS 23 23 4823 1 . ALA 24 24 4823 1 . ALA 25 25 4823 1 . PHE 26 26 4823 1 . ASP 27 27 4823 1 . ILE 28 28 4823 1 . PHE 29 29 4823 1 . VAL 30 30 4823 1 . LEU 31 31 4823 1 . GLY 32 32 4823 1 . ALA 33 33 4823 1 . GLU 34 34 4823 1 . ASP 35 35 4823 1 . GLY 36 36 4823 1 . CYS 37 37 4823 1 . ILE 38 38 4823 1 . SER 39 39 4823 1 . THR 40 40 4823 1 . LYS 41 41 4823 1 . GLU 42 42 4823 1 . LEU 43 43 4823 1 . GLY 44 44 4823 1 . LYS 45 45 4823 1 . VAL 46 46 4823 1 . MET 47 47 4823 1 . ARG 48 48 4823 1 . MET 49 49 4823 1 . LEU 50 50 4823 1 . GLY 51 51 4823 1 . GLN 52 52 4823 1 . ASN 53 53 4823 1 . PRO 54 54 4823 1 . THR 55 55 4823 1 . PRO 56 56 4823 1 . GLU 57 57 4823 1 . GLU 58 58 4823 1 . LEU 59 59 4823 1 . GLN 60 60 4823 1 . GLU 61 61 4823 1 . MET 62 62 4823 1 . ILE 63 63 4823 1 . ASP 64 64 4823 1 . GLU 65 65 4823 1 . VAL 66 66 4823 1 . ASP 67 67 4823 1 . GLU 68 68 4823 1 . ASP 69 69 4823 1 . GLY 70 70 4823 1 . SER 71 71 4823 1 . GLY 72 72 4823 1 . THR 73 73 4823 1 . VAL 74 74 4823 1 . ASP 75 75 4823 1 . PHE 76 76 4823 1 . ASP 77 77 4823 1 . GLU 78 78 4823 1 . PHE 79 79 4823 1 . LEU 80 80 4823 1 . VAL 81 81 4823 1 . MET 82 82 4823 1 . MET 83 83 4823 1 . VAL 84 84 4823 1 . ARG 85 85 4823 1 . CYS 86 86 4823 1 . MET 87 87 4823 1 . LYS 88 88 4823 1 . ASP 89 89 4823 1 . ASP 90 90 4823 1 . SER 91 91 4823 1 . LYS 92 92 4823 1 . GLY 93 93 4823 1 stop_ save_ save_CA _Entity.Sf_category entity _Entity.Sf_framecode CA _Entity.Entry_ID 4823 _Entity.ID 2 _Entity.BMRB_code . _Entity.Name CA _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 CA _Entity.Nonpolymer_comp_label $chem_comp_CA _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 . CA . 4823 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 4823 _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 $TnC . 9606 organism . 'Homo sapiens' human . . Eukaryota Metazoa Homo sapiens . . . heart muscle . . . . . . . . . . . . . . . . 4823 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 4823 _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 $TnC . 'recombinant technology' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4823 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_CA _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_CA _Chem_comp.Entry_ID 4823 _Chem_comp.ID CA _Chem_comp.Provenance . _Chem_comp.Name 'CALCIUM ION' _Chem_comp.Type non-polymer _Chem_comp.BMRB_code . _Chem_comp.PDB_code CA _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 CA _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 Ca _Chem_comp.Formula_weight 40.078 _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 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 Wed Jun 15 15:31:50 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 BHPQYMZQTOCNFJ-UHFFFAOYSA-N InChIKey InChI 1.03 4823 CA [Ca++] SMILES CACTVS 3.341 4823 CA [Ca++] SMILES_CANONICAL CACTVS 3.341 4823 CA [Ca+2] SMILES ACDLabs 10.04 4823 CA [Ca+2] SMILES 'OpenEye OEToolkits' 1.5.0 4823 CA [Ca+2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 4823 CA InChI=1S/Ca/q+2 InChI InChI 1.03 4823 CA 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 calcium 'SYSTEMATIC NAME' ACDLabs 10.04 4823 CA 'calcium(+2) cation' 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 4823 CA 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 CA . CA . . CA . . N 2 . . . . no no . . . . 0.000 . 0.000 . 0.000 . 0.000 0.000 0.000 1 . 4823 CA stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4823 _Sample.ID 1 _Sample.Type 'liquid crystal' _Sample.Sub_type . _Sample.Details 'phage pf1' _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 'Troponin C' . . . 1 $TnC . . . . . mM . . . . 4823 1 stop_ save_ ####################### # Sample conditions # ####################### save_cond1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode cond1 _Sample_condition_list.Entry_ID 4823 _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 6.0 0.1 n/a 4823 1 temperature 303 1 K 4823 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_list _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_list _NMR_spectrometer.Entry_ID 4823 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'spectrometer information not available' _NMR_spectrometer.Manufacturer unknown _NMR_spectrometer.Model unknown _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 0 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 4823 _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 unknown unknown . 0 'spectrometer information not available' . . 4823 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 4823 _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 . . . . . . . . . . . . 1 $sample_1 . . . 1 $cond1 . . . 1 $spectrometer_list . . . . . . . . . . . . . . . . 4823 1 stop_ save_ ################################ # Residual dipolar couplings # ################################ save_residual_dipolar_couplings _RDC_list.Sf_category RDCs _RDC_list.Sf_framecode residual_dipolar_couplings _RDC_list.Entry_ID 4823 _RDC_list.ID 1 _RDC_list.Sample_condition_list_ID 1 _RDC_list.Sample_condition_list_label $cond1 _RDC_list.Spectrometer_frequency_1H . _RDC_list.Bond_length_usage_flag . _RDC_list.Dipolar_constraint_calib_method . _RDC_list.Mol_align_tensor_axial_sym_mol . _RDC_list.Mol_align_tensor_rhombic_mol . _RDC_list.General_order_param_int_motions . _RDC_list.Assumed_H_N_bond_length . _RDC_list.Assumed_H_C_bond_length . _RDC_list.Assumed_C_N_bond_length . _RDC_list.Details . _RDC_list.Text_data_format . _RDC_list.Text_data . loop_ _RDC_experiment.Experiment_ID _RDC_experiment.Experiment_name _RDC_experiment.Sample_ID _RDC_experiment.Sample_label _RDC_experiment.Sample_state _RDC_experiment.Entry_ID _RDC_experiment.RDC_list_ID . . 1 $sample_1 . 4823 1 stop_ loop_ _RDC.ID _RDC.RDC_code _RDC.Assembly_atom_ID_1 _RDC.Entity_assembly_ID_1 _RDC.Entity_ID_1 _RDC.Comp_index_ID_1 _RDC.Seq_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Atom_type_1 _RDC.Atom_isotope_number_1 _RDC.Ambiguity_code_1 _RDC.Assembly_atom_ID_2 _RDC.Entity_assembly_ID_2 _RDC.Entity_ID_2 _RDC.Comp_index_ID_2 _RDC.Seq_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Atom_type_2 _RDC.Atom_isotope_number_2 _RDC.Ambiguity_code_2 _RDC.Val _RDC.Val_min _RDC.Val_max _RDC.Val_err _RDC.Val_bond_length _RDC.Resonance_ID_1 _RDC.Resonance_ID_2 _RDC.Auth_entity_assembly_ID_1 _RDC.Auth_seq_ID_1 _RDC.Auth_comp_ID_1 _RDC.Auth_atom_ID_1 _RDC.Auth_entity_assembly_ID_2 _RDC.Auth_seq_ID_2 _RDC.Auth_comp_ID_2 _RDC.Auth_atom_ID_2 _RDC.Entry_ID _RDC.RDC_list_ID 1 1DHN . 1 1 7 7 TYR H . . . . 1 1 7 7 TYR N . . . 6.58 . . . . . . . . . . . . . . 4823 1 2 1DHN . 1 1 8 8 LYS H . . . . 1 1 8 8 LYS N . . . 2.02 . . . . . . . . . . . . . . 4823 1 3 1DHN . 1 1 9 9 ALA H . . . . 1 1 9 9 ALA N . . . -0.05 . . . . . . . . . . . . . . 4823 1 4 1DHN . 1 1 10 10 ALA H . . . . 1 1 10 10 ALA N . . . 6.45 . . . . . . . . . . . . . . 4823 1 5 1DHN . 1 1 12 12 GLU H . . . . 1 1 12 12 GLU N . . . 5.70 . . . . . . . . . . . . . . 4823 1 6 1DHN . 1 1 13 13 GLN H . . . . 1 1 13 13 GLN N . . . 5.02 . . . . . . . . . . . . . . 4823 1 7 1DHN . 1 1 16 16 GLU H . . . . 1 1 16 16 GLU N . . . -6.99 . . . . . . . . . . . . . . 4823 1 8 1DHN . 1 1 17 17 GLU H . . . . 1 1 17 17 GLU N . . . -1.96 . . . . . . . . . . . . . . 4823 1 9 1DHN . 1 1 18 18 GLN H . . . . 1 1 18 18 GLN N . . . -13.61 . . . . . . . . . . . . . . 4823 1 10 1DHN . 1 1 19 19 LYS H . . . . 1 1 19 19 LYS N . . . -11.56 . . . . . . . . . . . . . . 4823 1 11 1DHN . 1 1 20 20 ASN H . . . . 1 1 20 20 ASN N . . . -3.33 . . . . . . . . . . . . . . 4823 1 12 1DHN . 1 1 21 21 GLU H . . . . 1 1 21 21 GLU N . . . -4.75 . . . . . . . . . . . . . . 4823 1 13 1DHN . 1 1 22 22 PHE H . . . . 1 1 22 22 PHE N . . . -13.42 . . . . . . . . . . . . . . 4823 1 14 1DHN . 1 1 23 23 LYS H . . . . 1 1 23 23 LYS N . . . -4.75 . . . . . . . . . . . . . . 4823 1 15 1DHN . 1 1 25 25 ALA H . . . . 1 1 25 25 ALA N . . . -6.63 . . . . . . . . . . . . . . 4823 1 16 1DHN . 1 1 26 26 PHE H . . . . 1 1 26 26 PHE N . . . -5.87 . . . . . . . . . . . . . . 4823 1 17 1DHN . 1 1 27 27 ASP H . . . . 1 1 27 27 ASP N . . . -0.24 . . . . . . . . . . . . . . 4823 1 18 1DHN . 1 1 28 28 ILE H . . . . 1 1 28 28 ILE N . . . 5.87 . . . . . . . . . . . . . . 4823 1 19 1DHN . 1 1 37 37 CYS H . . . . 1 1 37 37 CYS N . . . 1.24 . . . . . . . . . . . . . . 4823 1 20 1DHN . 1 1 39 39 SER H . . . . 1 1 39 39 SER N . . . -15.10 . . . . . . . . . . . . . . 4823 1 21 1DHN . 1 1 41 41 LYS H . . . . 1 1 41 41 LYS N . . . 4.28 . . . . . . . . . . . . . . 4823 1 22 1DHN . 1 1 42 42 GLU H . . . . 1 1 42 42 GLU N . . . -7.03 . . . . . . . . . . . . . . 4823 1 23 1DHN . 1 1 43 43 LEU H . . . . 1 1 43 43 LEU N . . . -8.26 . . . . . . . . . . . . . . 4823 1 24 1DHN . 1 1 44 44 GLY H . . . . 1 1 44 44 GLY N . . . 7.17 . . . . . . . . . . . . . . 4823 1 25 1DHN . 1 1 45 45 LYS H . . . . 1 1 45 45 LYS N . . . 8.65 . . . . . . . . . . . . . . 4823 1 26 1DHN . 1 1 46 46 VAL H . . . . 1 1 46 46 VAL N . . . 8.44 . . . . . . . . . . . . . . 4823 1 27 1DHN . 1 1 47 47 MET H . . . . 1 1 47 47 MET N . . . 8.48 . . . . . . . . . . . . . . 4823 1 28 1DHN . 1 1 48 48 ARG H . . . . 1 1 48 48 ARG N . . . 8.35 . . . . . . . . . . . . . . 4823 1 29 1DHN . 1 1 49 49 MET H . . . . 1 1 49 49 MET N . . . 7.48 . . . . . . . . . . . . . . 4823 1 30 1DHN . 1 1 50 50 LEU H . . . . 1 1 50 50 LEU N . . . 7.66 . . . . . . . . . . . . . . 4823 1 31 1DHN . 1 1 57 57 GLU H . . . . 1 1 57 57 GLU N . . . -1.03 . . . . . . . . . . . . . . 4823 1 32 1DHN . 1 1 58 58 GLU H . . . . 1 1 58 58 GLU N . . . -12.63 . . . . . . . . . . . . . . 4823 1 33 1DHN . 1 1 59 59 LEU H . . . . 1 1 59 59 LEU N . . . -13.33 . . . . . . . . . . . . . . 4823 1 34 1DHN . 1 1 60 60 GLN H . . . . 1 1 60 60 GLN N . . . -5.78 . . . . . . . . . . . . . . 4823 1 35 1DHN . 1 1 61 61 GLU H . . . . 1 1 61 61 GLU N . . . 5.53 . . . . . . . . . . . . . . 4823 1 36 1DHN . 1 1 63 63 ILE H . . . . 1 1 63 63 ILE N . . . -0.80 . . . . . . . . . . . . . . 4823 1 37 1DHN . 1 1 64 64 ASP H . . . . 1 1 64 64 ASP N . . . -5.71 . . . . . . . . . . . . . . 4823 1 38 1DHN . 1 1 65 65 GLU H . . . . 1 1 65 65 GLU N . . . -6.38 . . . . . . . . . . . . . . 4823 1 39 1DHN . 1 1 66 66 VAL H . . . . 1 1 66 66 VAL N . . . 0.32 . . . . . . . . . . . . . . 4823 1 40 1DHN . 1 1 73 73 THR H . . . . 1 1 73 73 THR N . . . -13.34 . . . . . . . . . . . . . . 4823 1 41 1DHN . 1 1 74 74 VAL H . . . . 1 1 74 74 VAL N . . . -10.00 . . . . . . . . . . . . . . 4823 1 42 1DHN . 1 1 75 75 ASP H . . . . 1 1 75 75 ASP N . . . -4.04 . . . . . . . . . . . . . . 4823 1 43 1DHN . 1 1 76 76 PHE H . . . . 1 1 76 76 PHE N . . . 10.38 . . . . . . . . . . . . . . 4823 1 44 1DHN . 1 1 78 78 GLU H . . . . 1 1 78 78 GLU N . . . 10.15 . . . . . . . . . . . . . . 4823 1 45 1DHN . 1 1 79 79 PHE H . . . . 1 1 79 79 PHE N . . . 11.14 . . . . . . . . . . . . . . 4823 1 46 1DHN . 1 1 80 80 LEU H . . . . 1 1 80 80 LEU N . . . 5.11 . . . . . . . . . . . . . . 4823 1 47 1DHN . 1 1 81 81 VAL H . . . . 1 1 81 81 VAL N . . . 11.40 . . . . . . . . . . . . . . 4823 1 48 1DHN . 1 1 82 82 MET H . . . . 1 1 82 82 MET N . . . 9.63 . . . . . . . . . . . . . . 4823 1 49 1DHN . 1 1 83 83 MET H . . . . 1 1 83 83 MET N . . . 6.93 . . . . . . . . . . . . . . 4823 1 50 1DHN . 1 1 84 84 VAL H . . . . 1 1 84 84 VAL N . . . 6.19 . . . . . . . . . . . . . . 4823 1 51 1DHN . 1 1 85 85 ARG H . . . . 1 1 85 85 ARG N . . . 10.24 . . . . . . . . . . . . . . 4823 1 52 1DHN . 1 1 86 86 CYS H . . . . 1 1 86 86 CYS N . . . 8.09 . . . . . . . . . . . . . . 4823 1 stop_ save_