data_34305 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34305 _Entry.Title ; Trpzip2 structure in presence of exogenous haloprotectant molecule. ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-07-31 _Entry.Accession_date 2018-07-31 _Entry.Last_release_date 2019-08-05 _Entry.Original_release_date 2019-08-05 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34305 stop_ 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 S. Prior S. H. . . 34305 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'DE NOVO PROTEIN' . 34305 Halophilic . 34305 Stabilisation . 34305 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34305 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 22 34305 '1H chemical shifts' 95 34305 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 . . 2019-08-08 . original BMRB . 34305 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6H7I . 34305 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34305 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Trpzip2 structure in presence of exogenous haloprotectant molecule. ; _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 S. Prior S. H. . . 34305 1 2 I. Scowen I. J. . . 34305 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34305 _Assembly.ID 1 _Assembly.Name Trpzip2 _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 . . . . . . 34305 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34305 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; SWTWENGKWTWKX ; _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 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1608.776 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details Synthetic _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 . SER . 34305 1 2 . TRP . 34305 1 3 . THR . 34305 1 4 . TRP . 34305 1 5 . GLU . 34305 1 6 . ASN . 34305 1 7 . GLY . 34305 1 8 . LYS . 34305 1 9 . TRP . 34305 1 10 . THR . 34305 1 11 . TRP . 34305 1 12 . LYS . 34305 1 13 . NH2 . 34305 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 34305 1 . TRP 2 2 34305 1 . THR 3 3 34305 1 . TRP 4 4 34305 1 . GLU 5 5 34305 1 . ASN 6 6 34305 1 . GLY 7 7 34305 1 . LYS 8 8 34305 1 . TRP 9 9 34305 1 . THR 10 10 34305 1 . TRP 11 11 34305 1 . LYS 12 12 34305 1 . NH2 13 13 34305 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 34305 _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 . 32630 'no natural source' . 'synthetic construct' . . . . . . . . . . . . . . . . . . . . 34305 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 34305 _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' . . . . . . . . . . . . . . . . 34305 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 34305 _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.Atom_nomenclature_source . _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 34305 NH2 N SMILES ACDLabs 10.04 34305 NH2 QGZKDVFQNNGYKY-UHFFFAOYAF InChIKey InChI 1.02b 34305 NH2 [NH2] SMILES CACTVS 3.341 34305 NH2 [NH2] SMILES 'OpenEye OEToolkits' 1.5.0 34305 NH2 [NH2] SMILES_CANONICAL CACTVS 3.341 34305 NH2 [NH2] SMILES_CANONICAL 'OpenEye OEToolkits' 1.5.0 34305 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 34305 NH2 l^{2}-azane 'SYSTEMATIC NAME' 'OpenEye OEToolkits' 1.5.0 34305 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 . 34305 NH2 HN1 HN1 HN1 1HN . H . . N 0 . . . 1 no no . . . . 9.517 . 8.769 . -7.044 . -0.385 -0.545 -0.771 2 . 34305 NH2 HN2 HN2 HN2 2HN . H . . N 0 . . . 1 no no . . . . 10.323 . 9.890 . -8.082 . 1.020 0.000 0.000 3 . 34305 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 . 34305 NH2 2 . SING N HN2 no N 2 . 34305 NH2 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34305 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '3 mM Trpzip2, 50 mM potassium phosphate, 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 Trpzip2 'natural abundance' 1 $assembly 1 $entity_1 . . 3 . . mM . . . . 34305 1 2 'potassium phosphate' 'natural abundance' . . . . . . 50 . . mM . . . . 34305 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 34305 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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' 50 . mM 34305 1 pH 5.5 . pH 34305 1 pressure 1 . atm 34305 1 temperature 300 . K 34305 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34305 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 34305 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . collection 34305 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34305 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 34305 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 34305 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 34305 _Software.ID 3 _Software.Type . _Software.Name CNS _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 34305 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34305 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 34305 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE III' _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 34305 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 Bruker 'AVANCE III' . 500 . . . 34305 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 34305 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34305 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 34305 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 TMS 'methyl carbons' . . . . ppm 0 internal direct . . . . . . 34305 1 H 1 TMS 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . 34305 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 34305 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 NOESY' . . . 34305 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.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 SER HA H 1 3.470 0.007 . 1 . . 57 . A 1 SER HA . 34305 1 2 . 1 1 1 1 SER HB2 H 1 3.742 0.004 . 1 . . 59 . A 1 SER HB2 . 34305 1 3 . 1 1 1 1 SER HB3 H 1 3.742 0.004 . 1 . . 58 . A 1 SER HB3 . 34305 1 4 . 1 1 1 1 SER CA C 13 57.305 . . 1 . . 96 . A 1 SER CA . 34305 1 5 . 1 1 1 1 SER CB C 13 62.455 . . 1 . . 95 . A 1 SER CB . 34305 1 6 . 1 1 2 2 TRP H H 1 8.768 0.006 . 1 . . 56 . A 2 TRP H . 34305 1 7 . 1 1 2 2 TRP HA H 1 5.116 0.005 . 1 . . 4 . A 2 TRP HA . 34305 1 8 . 1 1 2 2 TRP HB2 H 1 2.944 0.008 . 2 . . 69 . A 2 TRP HB2 . 34305 1 9 . 1 1 2 2 TRP HB3 H 1 2.944 0.008 . 2 . . 68 . A 2 TRP HB3 . 34305 1 10 . 1 1 2 2 TRP HD1 H 1 7.308 0.002 . 1 . . 31 . A 2 TRP HD1 . 34305 1 11 . 1 1 2 2 TRP HE1 H 1 10.160 0.003 . 1 . . 30 . A 2 TRP HE1 . 34305 1 12 . 1 1 2 2 TRP HE3 H 1 7.312 0.007 . 1 . . 89 . A 2 TRP HE3 . 34305 1 13 . 1 1 2 2 TRP HZ2 H 1 7.201 0.003 . 1 . . 88 . A 2 TRP HZ2 . 34305 1 14 . 1 1 2 2 TRP HZ3 H 1 7.126 0.008 . 1 . . 86 . A 2 TRP HZ3 . 34305 1 15 . 1 1 2 2 TRP HH2 H 1 7.201 0.003 . 1 . . 87 . A 2 TRP HH2 . 34305 1 16 . 1 1 2 2 TRP CA C 13 57.152 . . 1 . . 90 . A 2 TRP CA . 34305 1 17 . 1 1 2 2 TRP CB C 13 31.092 . . 1 . . 97 . A 2 TRP CB . 34305 1 18 . 1 1 3 3 THR H H 1 9.404 0.006 . 1 . . 3 . A 3 THR H . 34305 1 19 . 1 1 3 3 THR HA H 1 4.809 0.018 . 1 . . 29 . A 3 THR HA . 34305 1 20 . 1 1 3 3 THR HB H 1 3.931 0.007 . 1 . . 28 . A 3 THR HB . 34305 1 21 . 1 1 3 3 THR HG21 H 1 1.045 0.009 . 1 . . 5 . A 3 THR HG21 . 34305 1 22 . 1 1 3 3 THR HG22 H 1 1.045 0.009 . 1 . . 5 . A 3 THR HG22 . 34305 1 23 . 1 1 3 3 THR HG23 H 1 1.045 0.009 . 1 . . 5 . A 3 THR HG23 . 34305 1 24 . 1 1 3 3 THR CB C 13 71.562 . . 1 . . 99 . A 3 THR CB . 34305 1 25 . 1 1 3 3 THR CG2 C 13 20.974 . . 1 . . 98 . A 3 THR CG2 . 34305 1 26 . 1 1 4 4 TRP H H 1 8.682 0.005 . 1 . . 75 . A 4 TRP H . 34305 1 27 . 1 1 4 4 TRP HA H 1 4.583 0.008 . 1 . . 77 . A 4 TRP HA . 34305 1 28 . 1 1 4 4 TRP HB2 H 1 2.863 0.011 . 1 . . 76 . A 4 TRP HB2 . 34305 1 29 . 1 1 4 4 TRP HB3 H 1 2.015 0.011 . 1 . . 74 . A 4 TRP HB3 . 34305 1 30 . 1 1 4 4 TRP HD1 H 1 6.770 0.002 . 1 . . 35 . A 4 TRP HD1 . 34305 1 31 . 1 1 4 4 TRP HE1 H 1 9.794 0.002 . 1 . . 34 . A 4 TRP HE1 . 34305 1 32 . 1 1 4 4 TRP HE3 H 1 5.709 0.005 . 1 . . 42 . A 4 TRP HE3 . 34305 1 33 . 1 1 4 4 TRP HZ2 H 1 7.136 0.005 . 1 . . 45 . A 4 TRP HZ2 . 34305 1 34 . 1 1 4 4 TRP HZ3 H 1 6.499 0.004 . 1 . . 43 . A 4 TRP HZ3 . 34305 1 35 . 1 1 4 4 TRP HH2 H 1 6.886 0.008 . 1 . . 44 . A 4 TRP HH2 . 34305 1 36 . 1 1 4 4 TRP CB C 13 28.736 0.054 . 1 . . 100 . A 4 TRP CB . 34305 1 37 . 1 1 5 5 GLU H H 1 8.415 0.001 . 1 . . 51 . A 5 GLU H . 34305 1 38 . 1 1 5 5 GLU HA H 1 4.278 0.003 . 1 . . 50 . A 5 GLU HA . 34305 1 39 . 1 1 5 5 GLU HB2 H 1 1.689 0.016 . 2 . . 55 . A 5 GLU HB2 . 34305 1 40 . 1 1 5 5 GLU HB3 H 1 1.846 0.02 . 2 . . 54 . A 5 GLU HB3 . 34305 1 41 . 1 1 5 5 GLU HG2 H 1 2.019 0.01 . 2 . . 53 . A 5 GLU HG2 . 34305 1 42 . 1 1 5 5 GLU HG3 H 1 2.092 0.005 . 2 . . 52 . A 5 GLU HG3 . 34305 1 43 . 1 1 5 5 GLU CA C 13 55.333 . . 1 . . 101 . A 5 GLU CA . 34305 1 44 . 1 1 5 5 GLU CB C 13 31.889 0.015 . 1 . . 103 . A 5 GLU CB . 34305 1 45 . 1 1 5 5 GLU CG C 13 35.140 0.017 . 1 . . 102 . A 5 GLU CG . 34305 1 46 . 1 1 6 6 ASN H H 1 9.031 0.003 . 1 . . 46 . A 6 ASN H . 34305 1 47 . 1 1 6 6 ASN HA H 1 4.102 0.008 . 1 . . 47 . A 6 ASN HA . 34305 1 48 . 1 1 6 6 ASN HB2 H 1 2.836 0.009 . 2 . . 49 . A 6 ASN HB2 . 34305 1 49 . 1 1 6 6 ASN HB3 H 1 2.546 0.014 . 2 . . 48 . A 6 ASN HB3 . 34305 1 50 . 1 1 6 6 ASN HD21 H 1 6.573 0.002 . 1 . . 78 . A 6 ASN HD21 . 34305 1 51 . 1 1 6 6 ASN HD22 H 1 7.251 0.005 . 1 . . 79 . A 6 ASN HD22 . 34305 1 52 . 1 1 6 6 ASN CA C 13 54.038 . . 1 . . 93 . A 6 ASN CA . 34305 1 53 . 1 1 6 6 ASN CB C 13 37.538 0.076 . 1 . . 94 . A 6 ASN CB . 34305 1 54 . 1 1 7 7 GLY H H 1 7.492 0.005 . 1 . . 7 . A 7 GLY H . 34305 1 55 . 1 1 7 7 GLY HA2 H 1 3.745 0.011 . 2 . . 9 . A 7 GLY HA2 . 34305 1 56 . 1 1 7 7 GLY HA3 H 1 3.171 0.008 . 2 . . 8 . A 7 GLY HA3 . 34305 1 57 . 1 1 7 7 GLY CA C 13 45.730 . . 1 . . 104 . A 7 GLY CA . 34305 1 58 . 1 1 8 8 LYS H H 1 6.806 0.004 . 1 . . 10 . A 8 LYS H . 34305 1 59 . 1 1 8 8 LYS HA H 1 4.191 0.007 . 1 . . 11 . A 8 LYS HA . 34305 1 60 . 1 1 8 8 LYS HB2 H 1 1.631 0.01 . 2 . . 17 . A 8 LYS HB2 . 34305 1 61 . 1 1 8 8 LYS HB3 H 1 1.621 0.021 . 2 . . 16 . A 8 LYS HB3 . 34305 1 62 . 1 1 8 8 LYS HG2 H 1 1.576 0.019 . 1 . . 15 . A 8 LYS HG2 . 34305 1 63 . 1 1 8 8 LYS HG3 H 1 1.576 0.019 . 1 . . 14 . A 8 LYS HG3 . 34305 1 64 . 1 1 8 8 LYS HD2 H 1 1.626 0.008 . 1 . . 19 . A 8 LYS HD2 . 34305 1 65 . 1 1 8 8 LYS HD3 H 1 1.626 0.008 . 1 . . 18 . A 8 LYS HD3 . 34305 1 66 . 1 1 8 8 LYS HE2 H 1 2.928 0.003 . 1 . . 61 . A 8 LYS HE2 . 34305 1 67 . 1 1 8 8 LYS HE3 H 1 2.928 0.003 . 1 . . 60 . A 8 LYS HE3 . 34305 1 68 . 1 1 8 8 LYS HZ1 H 1 7.443 0.007 . 1 . . 70 . A 8 LYS HZ1 . 34305 1 69 . 1 1 8 8 LYS HZ2 H 1 7.443 0.007 . 1 . . 70 . A 8 LYS HZ2 . 34305 1 70 . 1 1 8 8 LYS HZ3 H 1 7.443 0.007 . 1 . . 70 . A 8 LYS HZ3 . 34305 1 71 . 1 1 8 8 LYS CA C 13 54.564 . . 1 . . 105 . A 8 LYS CA . 34305 1 72 . 1 1 8 8 LYS CB C 13 35.446 0.047 . 1 . . 106 . A 8 LYS CB . 34305 1 73 . 1 1 9 9 TRP H H 1 8.509 0.002 . 1 . . 72 . A 9 TRP H . 34305 1 74 . 1 1 9 9 TRP HA H 1 5.048 0.008 . 1 . . 2 . A 9 TRP HA . 34305 1 75 . 1 1 9 9 TRP HB2 H 1 3.175 0.01 . 1 . . 71 . A 9 TRP HB2 . 34305 1 76 . 1 1 9 9 TRP HB3 H 1 2.824 0.005 . 1 . . 73 . A 9 TRP HB3 . 34305 1 77 . 1 1 9 9 TRP HD1 H 1 7.143 0.006 . 1 . . 37 . A 9 TRP HD1 . 34305 1 78 . 1 1 9 9 TRP HE1 H 1 9.732 0.008 . 1 . . 36 . A 9 TRP HE1 . 34305 1 79 . 1 1 9 9 TRP HE3 H 1 7.144 0.021 . 1 . . 85 . A 9 TRP HE3 . 34305 1 80 . 1 1 9 9 TRP HZ2 H 1 7.102 0.003 . 1 . . 84 . A 9 TRP HZ2 . 34305 1 81 . 1 1 9 9 TRP HZ3 H 1 6.979 0.013 . 1 . . 82 . A 9 TRP HZ3 . 34305 1 82 . 1 1 9 9 TRP HH2 H 1 7.118 0.012 . 1 . . 83 . A 9 TRP HH2 . 34305 1 83 . 1 1 9 9 TRP CA C 13 57.159 . . 1 . . 108 . A 9 TRP CA . 34305 1 84 . 1 1 9 9 TRP CB C 13 29.836 0.024 . 1 . . 107 . A 9 TRP CB . 34305 1 85 . 1 1 10 10 THR H H 1 9.691 0.008 . 1 . . 1 . A 10 THR H . 34305 1 86 . 1 1 10 10 THR HA H 1 4.788 0.002 . 1 . . 27 . A 10 THR HA . 34305 1 87 . 1 1 10 10 THR HB H 1 3.949 0.005 . 1 . . 26 . A 10 THR HB . 34305 1 88 . 1 1 10 10 THR HG21 H 1 1.104 0.009 . 1 . . 6 . A 10 THR HG21 . 34305 1 89 . 1 1 10 10 THR HG22 H 1 1.104 0.009 . 1 . . 6 . A 10 THR HG22 . 34305 1 90 . 1 1 10 10 THR HG23 H 1 1.104 0.009 . 1 . . 6 . A 10 THR HG23 . 34305 1 91 . 1 1 10 10 THR CB C 13 71.635 . . 1 . . 109 . A 10 THR CB . 34305 1 92 . 1 1 11 11 TRP H H 1 8.852 0.003 . 1 . . 64 . A 11 TRP H . 34305 1 93 . 1 1 11 11 TRP HA H 1 4.170 0.008 . 1 . . 65 . A 11 TRP HA . 34305 1 94 . 1 1 11 11 TRP HB2 H 1 2.672 0.004 . 2 . . 67 . A 11 TRP HB2 . 34305 1 95 . 1 1 11 11 TRP HB3 H 1 1.945 0.008 . 2 . . 66 . A 11 TRP HB3 . 34305 1 96 . 1 1 11 11 TRP HD1 H 1 6.722 0.002 . 1 . . 33 . A 11 TRP HD1 . 34305 1 97 . 1 1 11 11 TRP HE1 H 1 9.927 0.003 . 1 . . 32 . A 11 TRP HE1 . 34305 1 98 . 1 1 11 11 TRP HE3 H 1 5.250 0.004 . 1 . . 38 . A 11 TRP HE3 . 34305 1 99 . 1 1 11 11 TRP HZ2 H 1 7.316 0.004 . 1 . . 41 . A 11 TRP HZ2 . 34305 1 100 . 1 1 11 11 TRP HZ3 H 1 6.509 0.004 . 1 . . 39 . A 11 TRP HZ3 . 34305 1 101 . 1 1 11 11 TRP HH2 H 1 7.024 0.003 . 1 . . 40 . A 11 TRP HH2 . 34305 1 102 . 1 1 11 11 TRP CA C 13 56.969 . . 1 . . 91 . A 11 TRP CA . 34305 1 103 . 1 1 11 11 TRP CB C 13 28.656 0.033 . 1 . . 92 . A 11 TRP CB . 34305 1 104 . 1 1 12 12 LYS H H 1 7.515 0.006 . 1 . . 12 . A 12 LYS H . 34305 1 105 . 1 1 12 12 LYS HA H 1 4.109 0.014 . 1 . . 13 . A 12 LYS HA . 34305 1 106 . 1 1 12 12 LYS HB2 H 1 1.294 0.002 . 2 . . 23 . A 12 LYS HB2 . 34305 1 107 . 1 1 12 12 LYS HB3 H 1 1.422 0.002 . 2 . . 20 . A 12 LYS HB3 . 34305 1 108 . 1 1 12 12 LYS HG2 H 1 1.070 . . 2 . . 25 . A 12 LYS HG2 . 34305 1 109 . 1 1 12 12 LYS HG3 H 1 1.145 . . 2 . . 24 . A 12 LYS HG3 . 34305 1 110 . 1 1 12 12 LYS HD2 H 1 1.424 0.005 . 1 . . 22 . A 12 LYS HD2 . 34305 1 111 . 1 1 12 12 LYS HD3 H 1 1.424 0.005 . 1 . . 21 . A 12 LYS HD3 . 34305 1 112 . 1 1 12 12 LYS HE2 H 1 2.743 0.005 . 1 . . 63 . A 12 LYS HE2 . 34305 1 113 . 1 1 12 12 LYS HE3 H 1 2.743 0.005 . 1 . . 62 . A 12 LYS HE3 . 34305 1 114 . 1 1 12 12 LYS CA C 13 54.038 . . 1 . . 110 . A 12 LYS CA . 34305 1 115 . 1 1 12 12 LYS CB C 13 33.434 0.084 . 1 . . 111 . A 12 LYS CB . 34305 1 116 . 1 1 13 13 NH2 HN1 H 1 6.811 0.001 . 1 . . 80 . . 13 NH2 HN1 . 34305 1 117 . 1 1 13 13 NH2 HN2 H 1 7.507 0.004 . 1 . . 81 . . 13 NH2 HN2 . 34305 1 stop_ save_