data_30167 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30167 _Entry.Title ; Reverse topology of the globular isoform of PnID ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2016-09-01 _Entry.Accession_date 2016-09-01 _Entry.Last_release_date 2016-11-11 _Entry.Original_release_date 2016-11-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.2.6 _Entry.Original_NMR_STAR_version 3.1.2.6 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.ORCID _Entry_author.Entry_ID 1 M. Espiritu M. J. . . 30167 2 J. Bingham J. P. . . 30167 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Beta Structure' . 30167 'Chi Conotoxin' . 30167 Globular . 30167 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30167 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 71 30167 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 . . 2017-08-31 . original BMRB . 30167 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 30168 'Initial Topology of the globular isomer of PnID' 30167 PDB 5T6T 'BMRB Entry Tracking System' 30167 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30167 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; PnID, A novel alpha conotoxin which exists as native isomers and is capable of forming unique globular topologies ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 M. Espiritu M. J. . . 30167 1 2 C. Sugai C. K. . . 30167 1 3 P. Thapa P. . . . 30167 1 4 W. Niemczura W. P. . . 30167 1 5 Z. Baoanan Z. G. . . 30167 1 6 M. Baumann M. H. . . 30167 1 7 J. Bingham J. P. . . 30167 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30167 _Assembly.ID 1 _Assembly.Name 'Chi-conotoxin-like PnMRCL-013' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 entity_1 1 $entity_1 A A yes . . . . . . 30167 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 3 3 SG . 1 . 1 CYS 9 9 SG . . . . . . . . . . 30167 1 2 disulfide single . 1 . 1 CYS 4 4 SG . 1 . 1 CYS 12 12 SG . . . . . . . . . . 30167 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30167 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Chi-conotoxin-like PnMRCL-013' _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; STCCGYRMCVPCX ; _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 yes _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 13 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 52-63' _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1321.636 _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 1 SER . 30167 1 2 2 THR . 30167 1 3 3 CYS . 30167 1 4 4 CYS . 30167 1 5 5 GLY . 30167 1 6 6 TYR . 30167 1 7 7 ARG . 30167 1 8 8 MET . 30167 1 9 9 CYS . 30167 1 10 10 VAL . 30167 1 11 11 PRO . 30167 1 12 12 CYS . 30167 1 13 13 NH2 . 30167 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 . SER 1 1 30167 1 . THR 2 2 30167 1 . CYS 3 3 30167 1 . CYS 4 4 30167 1 . GLY 5 5 30167 1 . TYR 6 6 30167 1 . ARG 7 7 30167 1 . MET 8 8 30167 1 . CYS 9 9 30167 1 . VAL 10 10 30167 1 . PRO 11 11 30167 1 . CYS 12 12 30167 1 . NH2 13 13 30167 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 30167 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity_1 . 37335 organism . 'Conus pennaceus' 'Feathered cone' . . Eukaryota Metazoa Conus pennaceus . . . . . . . . . . . . . 30167 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 30167 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity_1 . 'chemical synthesis' . . . . . . . . . . . . . . . . 30167 1 stop_ save_ ################################# # Polymer residues and ligands # ################################# save_chem_comp_NH2 _Chem_comp.Sf_category chem_comp _Chem_comp.Sf_framecode chem_comp_NH2 _Chem_comp.Entry_ID 30167 _Chem_comp.ID NH2 _Chem_comp.Provenance PDB _Chem_comp.Name 'AMINO GROUP' _Chem_comp.Type NON-POLYMER _Chem_comp.BMRB_code NH2 _Chem_comp.PDB_code NH2 _Chem_comp.Ambiguous_flag yes _Chem_comp.Initial_date 2012-11-20 _Chem_comp.Modified_date 2012-11-20 _Chem_comp.Release_status REL _Chem_comp.Replaced_by . _Chem_comp.Replaces . _Chem_comp.One_letter_code . _Chem_comp.Three_letter_code NH2 _Chem_comp.Number_atoms_all 3 _Chem_comp.Number_atoms_nh 1 _Chem_comp.PubChem_code . _Chem_comp.Subcomponent_list . _Chem_comp.InChI_code InChI=1/H3N/h1H3 _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 0 _Chem_comp.Paramagnetic . _Chem_comp.Aromatic no _Chem_comp.Formula 'H2 N' _Chem_comp.Formula_weight 16.023 _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 'OpenEye OEToolkits' _Chem_comp.Ideal_coordinates_missing_flag no _Chem_comp.Model_coordinates_db_code 2FLY _Chem_comp.Processing_site RCSB _Chem_comp.Vendor . _Chem_comp.Vendor_product_code . _Chem_comp.Details . _Chem_comp.DB_query_date . _Chem_comp.DB_last_query_revised_last_date . loop_ _Chem_comp_descriptor.Descriptor _Chem_comp_descriptor.Type _Chem_comp_descriptor.Program _Chem_comp_descriptor.Program_version _Chem_comp_descriptor.Entry_ID _Chem_comp_descriptor.Comp_ID InChI=1/H3N/h1H3 InChI InChI 1.02b 30167 NH2 N SMILES ACDLabs 10.04 30167 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 30167 NH2 [NH2] SMILES CACTVS 3.341 30167 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 30167 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 30167 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 30167 NH2 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 ammonia 'SYSTEMATIC NAME' ACDLabs 10.04 30167 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 30167 NH2 stop_ loop_ _Chem_comp_atom.Atom_ID _Chem_comp_atom.BMRB_code _Chem_comp_atom.PDB_atom_ID _Chem_comp_atom.Alt_atom_ID _Chem_comp_atom.Auth_atom_ID _Chem_comp_atom.Type_symbol _Chem_comp_atom.Isotope_number _Chem_comp_atom.Chirality _Chem_comp_atom.Stereo_config _Chem_comp_atom.Charge _Chem_comp_atom.Partial_charge _Chem_comp_atom.Oxidation_number _Chem_comp_atom.Unpaired_electron_number _Chem_comp_atom.Align _Chem_comp_atom.Aromatic_flag _Chem_comp_atom.Leaving_atom_flag _Chem_comp_atom.Substruct_code _Chem_comp_atom.Ionizable _Chem_comp_atom.Drawing_2D_coord_x _Chem_comp_atom.Drawing_2D_coord_y _Chem_comp_atom.Model_Cartn_x _Chem_comp_atom.Model_Cartn_x_esd _Chem_comp_atom.Model_Cartn_y _Chem_comp_atom.Model_Cartn_y_esd _Chem_comp_atom.Model_Cartn_z _Chem_comp_atom.Model_Cartn_z_esd _Chem_comp_atom.Model_Cartn_x_ideal _Chem_comp_atom.Model_Cartn_y_ideal _Chem_comp_atom.Model_Cartn_z_ideal _Chem_comp_atom.PDBX_ordinal _Chem_comp_atom.Details _Chem_comp_atom.Entry_ID _Chem_comp_atom.Comp_ID N N N N . N . . N 0 . . . 1 no no . . . . 10.091 . 8.978 . -7.810 . 0.000 0.000 0.000 1 . 30167 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 30167 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 30167 NH2 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 HN1 no N 1 . 30167 NH2 2 . SING N HN2 no N 2 . 30167 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30167 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details '4 mM SER-THR-CYS-CYS-GLY-TYR-ARG-MET-CYS-VAL-PRO-CYS, 0.1 mM None HCl, 90% H2O/10% D2O' _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 HCl None . . . . . . 0.1 . . mM . . . . 30167 1 2 SER-THR-CYS-CYS-GLY-TYR-ARG-MET-CYS-VAL-PRO-CYS None . . 1 $entity_1 . . 4 . . mM . . . . 30167 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 30167 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 30167 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 30167 _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 'ionic strength' 0.1 . mM 30167 1 pH 3.1 . pH 30167 1 pressure 1 . atm 30167 1 temperature 293 . K 30167 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30167 _Software.ID 1 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30167 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 30167 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30167 _Software.ID 2 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 30167 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 30167 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30167 _Software.ID 3 _Software.Name 'YASARA Structure' _Software.Version 15.10.18 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Elmar Kriegar' . . 30167 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 30167 3 'structure calculation' 30167 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 30167 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model UNITY _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 30167 _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_1 Varian UNITY . 500 . . . 30167 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 30167 _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 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30167 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30167 1 3 '1D DPFG' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30167 1 4 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30167 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 30167 _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 Methionine 'methyl protons' . . . . ppm 2.078 internal direct 1.0 . . . . . 30167 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 30167 _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 $chem_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-1H TOCSY' . . . 30167 1 2 '2D 1H-1H NOESY' . . . 30167 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 30167 1 2 $software_2 . . 30167 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 SER HA H 1 4.198 0.003 . 1 . . . A 1 SER HA . 30167 1 2 . 1 1 1 1 SER HB2 H 1 3.999 0.002 . 2 . . . A 1 SER HB2 . 30167 1 3 . 1 1 1 1 SER HB3 H 1 3.999 0.002 . 2 . . . A 1 SER HB3 . 30167 1 4 . 1 1 2 2 THR HA H 1 4.408 0.002 . 1 . . . A 2 THR HA . 30167 1 5 . 1 1 2 2 THR HB H 1 4.175 0.004 . 1 . . . A 2 THR HB . 30167 1 6 . 1 1 2 2 THR HG21 H 1 1.218 0.023 . 2 . . . A 2 THR HG21 . 30167 1 7 . 1 1 2 2 THR HG22 H 1 1.218 0.023 . 2 . . . A 2 THR HG22 . 30167 1 8 . 1 1 2 2 THR HG23 H 1 1.218 0.023 . 2 . . . A 2 THR HG23 . 30167 1 9 . 1 1 3 3 CYS H H 1 8.686 0.003 . 1 . . . A 3 CYS H . 30167 1 10 . 1 1 3 3 CYS HA H 1 4.915 0.003 . 1 . . . A 3 CYS HA . 30167 1 11 . 1 1 3 3 CYS HB2 H 1 3.234 0.005 . 1 . . . A 3 CYS HB2 . 30167 1 12 . 1 1 3 3 CYS HB3 H 1 2.876 0.011 . 1 . . . A 3 CYS HB3 . 30167 1 13 . 1 1 4 4 CYS H H 1 9.183 0.001 . 1 . . . A 4 CYS H . 30167 1 14 . 1 1 4 4 CYS HA H 1 4.915 0.025 . 1 . . . A 4 CYS HA . 30167 1 15 . 1 1 4 4 CYS HB2 H 1 3.234 0.013 . 1 . . . A 4 CYS HB2 . 30167 1 16 . 1 1 4 4 CYS HB3 H 1 2.876 0.002 . 1 . . . A 4 CYS HB3 . 30167 1 17 . 1 1 5 5 GLY H H 1 8.305 0.003 . 1 . . . A 5 GLY H . 30167 1 18 . 1 1 5 5 GLY HA2 H 1 4.487 0.009 . 1 . . . A 5 GLY HA2 . 30167 1 19 . 1 1 5 5 GLY HA3 H 1 3.639 0.003 . 1 . . . A 5 GLY HA3 . 30167 1 20 . 1 1 6 6 TYR H H 1 8.478 0.002 . 1 . . . A 6 TYR H . 30167 1 21 . 1 1 6 6 TYR HA H 1 4.670 0.003 . 1 . . . A 6 TYR HA . 30167 1 22 . 1 1 6 6 TYR HB2 H 1 2.980 0.003 . 2 . . . A 6 TYR HB2 . 30167 1 23 . 1 1 6 6 TYR HB3 H 1 2.980 0.003 . 2 . . . A 6 TYR HB3 . 30167 1 24 . 1 1 6 6 TYR HD1 H 1 7.150 0.008 . 3 . . . A 6 TYR HD1 . 30167 1 25 . 1 1 6 6 TYR HD2 H 1 7.150 0.008 . 3 . . . A 6 TYR HD2 . 30167 1 26 . 1 1 6 6 TYR HE1 H 1 6.839 0.009 . 3 . . . A 6 TYR HE1 . 30167 1 27 . 1 1 6 6 TYR HE2 H 1 6.839 0.009 . 3 . . . A 6 TYR HE2 . 30167 1 28 . 1 1 7 7 ARG H H 1 8.700 0.011 . 1 . . . A 7 ARG H . 30167 1 29 . 1 1 7 7 ARG HA H 1 4.729 0.000 . 1 . . . A 7 ARG HA . 30167 1 30 . 1 1 7 7 ARG HB2 H 1 1.809 0.005 . 2 . . . A 7 ARG HB2 . 30167 1 31 . 1 1 7 7 ARG HB3 H 1 1.809 0.006 . 2 . . . A 7 ARG HB3 . 30167 1 32 . 1 1 7 7 ARG HG2 H 1 1.665 0.012 . 2 . . . A 7 ARG HG2 . 30167 1 33 . 1 1 7 7 ARG HG3 H 1 1.665 0.012 . 2 . . . A 7 ARG HG3 . 30167 1 34 . 1 1 7 7 ARG HD2 H 1 3.831 0.006 . 2 . . . A 7 ARG HD2 . 30167 1 35 . 1 1 7 7 ARG HD3 H 1 3.831 0.006 . 2 . . . A 7 ARG HD3 . 30167 1 36 . 1 1 7 7 ARG HH11 H 1 7.792 0.003 . 2 . . . A 7 ARG HH11 . 30167 1 37 . 1 1 7 7 ARG HH12 H 1 7.792 0.003 . 2 . . . A 7 ARG HH12 . 30167 1 38 . 1 1 7 7 ARG HH21 H 1 7.322 0.000 . 2 . . . A 7 ARG HH21 . 30167 1 39 . 1 1 7 7 ARG HH22 H 1 7.649 0.023 . 1 . . . A 7 ARG HH22 . 30167 1 40 . 1 1 8 8 MET H H 1 4.453 0.003 . 1 . . . A 8 MET H . 30167 1 41 . 1 1 8 8 MET HA H 1 1.896 0.025 . 2 . . . A 8 MET HA . 30167 1 42 . 1 1 8 8 MET HB2 H 1 1.896 0.025 . 2 . . . A 8 MET HB2 . 30167 1 43 . 1 1 8 8 MET HB3 H 1 2.386 0.017 . 2 . . . A 8 MET HB3 . 30167 1 44 . 1 1 8 8 MET HG2 H 1 2.386 0.017 . 2 . . . A 8 MET HG2 . 30167 1 45 . 1 1 8 8 MET HG3 H 1 2.103 0.014 . 2 . . . A 8 MET HG3 . 30167 1 46 . 1 1 8 8 MET HE1 H 1 2.103 0.014 . 2 . . . A 8 MET HE1 . 30167 1 47 . 1 1 8 8 MET HE2 H 1 2.103 0.014 . 2 . . . A 8 MET HE2 . 30167 1 48 . 1 1 8 8 MET HE3 H 1 8.743 0.006 . 1 . . . A 8 MET HE3 . 30167 1 49 . 1 1 9 9 CYS H H 1 4.791 0.014 . 1 . . . A 9 CYS H . 30167 1 50 . 1 1 9 9 CYS HA H 1 3.397 0.004 . 1 . . . A 9 CYS HA . 30167 1 51 . 1 1 9 9 CYS HB2 H 1 2.837 0.005 . 1 . . . A 9 CYS HB2 . 30167 1 52 . 1 1 9 9 CYS HB3 H 1 8.734 0.007 . 1 . . . A 9 CYS HB3 . 30167 1 53 . 1 1 10 10 VAL H H 1 4.728 0.003 . 1 . . . A 10 VAL H . 30167 1 54 . 1 1 10 10 VAL HA H 1 2.155 0.009 . 1 . . . A 10 VAL HA . 30167 1 55 . 1 1 10 10 VAL HB H 1 0.947 0.014 . 2 . . . A 10 VAL HB . 30167 1 56 . 1 1 10 10 VAL HG11 H 1 0.947 0.014 . 2 . . . A 10 VAL HG11 . 30167 1 57 . 1 1 10 10 VAL HG12 H 1 0.947 0.014 . 2 . . . A 10 VAL HG12 . 30167 1 58 . 1 1 10 10 VAL HG13 H 1 0.794 0.004 . 2 . . . A 10 VAL HG13 . 30167 1 59 . 1 1 10 10 VAL HG21 H 1 0.794 0.004 . 2 . . . A 10 VAL HG21 . 30167 1 60 . 1 1 10 10 VAL HG22 H 1 0.794 0.004 . 2 . . . A 10 VAL HG22 . 30167 1 61 . 1 1 10 10 VAL HG23 H 1 4.526 0.000 . 1 . . . A 10 VAL HG23 . 30167 1 62 . 1 1 11 11 PRO HA H 1 2.137 0.001 . 1 . . . A 11 PRO HA . 30167 1 63 . 1 1 11 11 PRO HB2 H 1 1.847 0.010 . 1 . . . A 11 PRO HB2 . 30167 1 64 . 1 1 11 11 PRO HB3 H 1 1.983 0.003 . 2 . . . A 11 PRO HB3 . 30167 1 65 . 1 1 11 11 PRO HG2 H 1 1.983 0.003 . 2 . . . A 11 PRO HG2 . 30167 1 66 . 1 1 11 11 PRO HG3 H 1 3.883 0.006 . 1 . . . A 11 PRO HG3 . 30167 1 67 . 1 1 11 11 PRO HD2 H 1 3.633 0.002 . 1 . . . A 11 PRO HD2 . 30167 1 68 . 1 1 11 11 PRO HD3 H 1 8.865 0.001 . 1 . . . A 11 PRO HD3 . 30167 1 69 . 1 1 12 12 CYS H H 1 4.509 0.012 . 1 . . . A 12 CYS H . 30167 1 70 . 1 1 12 12 CYS HA H 1 3.190 0.007 . 1 . . . A 12 CYS HA . 30167 1 71 . 1 1 12 12 CYS HB2 H 1 2.883 0.007 . 1 . . . A 12 CYS HB2 . 30167 1 72 . 1 1 12 12 CYS HB3 H 1 4.198 0.003 . 1 . . . A 12 CYS HB3 . 30167 1 stop_ save_