data_51619 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51619 _Entry.Title ; RR14 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-09-07 _Entry.Accession_date 2022-09-07 _Entry.Last_release_date 2022-09-08 _Entry.Original_release_date 2022-09-08 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _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_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 Tien-Sheng Tseng . . . 0000-0003-0515-1855 51619 2 Tzu-Lu Lin . . . . 51619 3 Pei-Ju Fang . . . . 51619 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51619 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 13 51619 '15N chemical shifts' 12 51619 '1H chemical shifts' 107 51619 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 2 . . 2023-02-03 2022-09-07 update BMRB 'update entry citation' 51619 1 . . 2022-09-15 2022-09-07 original author 'original release' 51619 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51619 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36377870 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Deciphering Structure-Function Relationship Unveils Salt-Resistant Mode of Action of a Potent MRSA-Inhibiting Antimicrobial Peptide, RR14 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Bacteriol.' _Citation.Journal_name_full 'Journal of bacteriology' _Citation.Journal_volume 204 _Citation.Journal_issue 12 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1098-5530 _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 e0031222 _Citation.Page_last e0031222 _Citation.Year 2022 _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 Chih-Chuan Kao . . . . 51619 1 2 Tzu-Lu Lin . . . . 51619 1 3 Chi-Jan Lin . . . . 51619 1 4 Tien-Sheng Tseng . . . . 51619 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51619 _Assembly.ID 1 _Assembly.Name 'RR14 monomer' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 1866.34 _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 RR14 1 $entity_1 . . yes native no no . . . 51619 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51619 _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 . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; WLRRIKAWLRRIKA ; _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 no _Entity.Nstd_chirality no _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 14 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1866.34 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID Antimicrobial 51619 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 . TRP . 51619 1 2 . LEU . 51619 1 3 . ARG . 51619 1 4 . ARG . 51619 1 5 . ILE . 51619 1 6 . LYS . 51619 1 7 . ALA . 51619 1 8 . TRP . 51619 1 9 . LEU . 51619 1 10 . ARG . 51619 1 11 . ARG . 51619 1 12 . ILE . 51619 1 13 . LYS . 51619 1 14 . ALA . 51619 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 . TRP 1 1 51619 1 . LEU 2 2 51619 1 . ARG 3 3 51619 1 . ARG 4 4 51619 1 . ILE 5 5 51619 1 . LYS 6 6 51619 1 . ALA 7 7 51619 1 . TRP 8 8 51619 1 . LEU 9 9 51619 1 . ARG 10 10 51619 1 . ARG 11 11 51619 1 . ILE 12 12 51619 1 . LYS 13 13 51619 1 . ALA 14 14 51619 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51619 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 51619 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51619 _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' . . . . . . . . . . . . . . . . 51619 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51619 _Sample.ID 1 _Sample.Name '2.4mM RR14, 20 mM na2HPO4 +NaH2PO4, 100mM NaCl, 197mM DPC-D38, pH 4.983' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 RR14 'natural abundance' . . 1 $entity_1 . . 2.4 . . mM . . . . 51619 1 2 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 51619 1 3 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51619 1 4 D2O '[U-100% 2H]' . . . . . . 10 . . % . . . . 51619 1 5 DPC '[U-99% 2H]' . . . . . . 197 . . mM . . . . 51619 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 51619 _Sample_condition_list.ID 1 _Sample_condition_list.Name '2.4mM RR14, 20 mM na2HPO4 +NaH2PO4, 100mM NaCl, 197mM DPC-D38, pH 4.983' _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 4.983 . pH 51619 1 pressure 1 . atm 51619 1 temperature 318 . K 51619 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51619 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.3 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51619 1 'data analysis' . 51619 1 'peak picking' . 51619 1 processing . 51619 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51619 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51619 2 'data analysis' . 51619 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51619 _Software.ID 3 _Software.Type . _Software.Name PONDEROSA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift calculation' . 51619 3 'structure solution' . 51619 3 stop_ save_ save_software_4 _Software.Sf_category software _Software.Sf_framecode software_4 _Software.Entry_ID 51619 _Software.ID 4 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'peak picking' . 51619 4 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 51619 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'AVANCE 800 AV' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51619 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '1D 1H' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51619 1 2 '2D 1H-15N HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51619 1 3 '2D 1H-1H TOCSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51619 1 4 '2D 1H-1H COSY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51619 1 5 '2D 1H-1H NOESY' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51619 1 6 '2D 1H-13C HSQC' yes no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51619 1 stop_ loop_ _Experiment_file.Experiment_ID _Experiment_file.Experiment_name _Experiment_file.Name _Experiment_file.Type _Experiment_file.Content _Experiment_file.Directory_path _Experiment_file.Details _Experiment_file.Entry_ID _Experiment_file.Experiment_list_ID 1 '1D 1H' 1D1r . 'Time-domain (raw spectral data)' . . 51619 1 2 '2D 1H-15N HSQC' 15NHSQC2rr . 'Time-domain (raw spectral data)' . . 51619 1 3 '2D 1H-1H TOCSY' TOCSY2rr . 'Time-domain (raw spectral data)' . . 51619 1 4 '2D 1H-1H COSY' COSY2rr . 'Time-domain (raw spectral data)' . . 51619 1 5 '2D 1H-1H NOESY' NOESY2rr . 'Time-domain (raw spectral data)' . . 51619 1 6 '2D 1H-13C HSQC' 13CHSQC2rr . 'Time-domain (raw spectral data)' . . 51619 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 51619 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name DSS _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 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 51619 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 51619 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 51619 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name RR14 _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 3 '2D 1H-1H TOCSY' . . . 51619 1 4 '2D 1H-1H COSY' . . . 51619 1 5 '2D 1H-1H NOESY' . . . 51619 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 2 $software_2 . . 51619 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 TRP HA H 1 4.183 0.000 . . . . . . . 1 W HA . 51619 1 2 . 1 . 1 1 1 TRP HB2 H 1 3.379 0.000 . . . . . . . 1 W HB . 51619 1 3 . 1 . 1 1 1 TRP HB3 H 1 3.379 0.000 . . . . . . . 1 W HB . 51619 1 4 . 1 . 1 1 1 TRP HD1 H 1 7.447 0.000 . . . . . . . 1 W HD1 . 51619 1 5 . 1 . 1 1 1 TRP HE3 H 1 7.482 0.000 . . . . . . . 1 W HE3 . 51619 1 6 . 1 . 1 1 1 TRP HZ2 H 1 7.410 0.000 . . . . . . . 1 W HZ2 . 51619 1 7 . 1 . 1 1 1 TRP HZ3 H 1 7.094 0.000 . . . . . . . 1 W HZ3 . 51619 1 8 . 1 . 1 1 1 TRP HH2 H 1 6.957 0.000 . . . . . . . 1 W HH2 . 51619 1 9 . 1 . 1 2 2 LEU CA C 13 57.77 0.000 . . . . . . . 2 L CA . 51619 1 10 . 1 . 1 3 3 ARG HB2 H 1 1.927 0.000 . . . . . . . 3 R HB2 . 51619 1 11 . 1 . 1 3 3 ARG HB3 H 1 1.856 0.000 . . . . . . . 3 R HB3 . 51619 1 12 . 1 . 1 3 3 ARG HG2 H 1 1.724 0.000 . . . . . . . 3 R HG2 . 51619 1 13 . 1 . 1 3 3 ARG HG3 H 1 1.608 0.000 . . . . . . . 3 R HG3 . 51619 1 14 . 1 . 1 3 3 ARG HD2 H 1 3.204 0.000 . . . . . . . 3 R HD . 51619 1 15 . 1 . 1 3 3 ARG HD3 H 1 3.204 0.000 . . . . . . . 3 R HD . 51619 1 16 . 1 . 1 3 3 ARG CA C 13 55.03 0.000 . . . . . . . 3 R CA . 51619 1 17 . 1 . 1 3 3 ARG N N 15 118.653 0.000 . . . . . . . 3 R N . 51619 1 18 . 1 . 1 4 4 ARG H H 1 7.973 0.000 . . . . . . . 4 R H . 51619 1 19 . 1 . 1 4 4 ARG HA H 1 4.076 0.000 . . . . . . . 4 R HA . 51619 1 20 . 1 . 1 4 4 ARG HB2 H 1 1.875 0.000 . . . . . . . 4 R HB2 . 51619 1 21 . 1 . 1 4 4 ARG HB3 H 1 1.768 0.000 . . . . . . . 4 R HB3 . 51619 1 22 . 1 . 1 4 4 ARG HG2 H 1 1.609 0.000 . . . . . . . 4 R HG2 . 51619 1 23 . 1 . 1 4 4 ARG HG3 H 1 1.517 0.000 . . . . . . . 4 R HG3 . 51619 1 24 . 1 . 1 4 4 ARG HD2 H 1 3.149 0.000 . . . . . . . 4 R HD . 51619 1 25 . 1 . 1 4 4 ARG HD3 H 1 3.149 0.000 . . . . . . . 4 R HD . 51619 1 26 . 1 . 1 4 4 ARG HE H 1 7.552 0.000 . . . . . . . 4 R HE . 51619 1 27 . 1 . 1 4 4 ARG CA C 13 56.13 0.000 . . . . . . . 4 R CA . 51619 1 28 . 1 . 1 4 4 ARG N N 15 119.278 0.000 . . . . . . . 4 R N . 51619 1 29 . 1 . 1 5 5 ILE H H 1 7.648 0.000 . . . . . . . 5 I H . 51619 1 30 . 1 . 1 5 5 ILE HA H 1 3.859 0.000 . . . . . . . 5 I HA . 51619 1 31 . 1 . 1 5 5 ILE HB H 1 2.038 0.000 . . . . . . . 5 I HB . 51619 1 32 . 1 . 1 5 5 ILE HG12 H 1 1.551 0.000 . . . . . . . 5 I HG12 . 51619 1 33 . 1 . 1 5 5 ILE HG13 H 1 1.279 0.000 . . . . . . . 5 I HG13 . 51619 1 34 . 1 . 1 5 5 ILE HG21 H 1 1.016 0.000 . . . . . . . 5 I HG21 . 51619 1 35 . 1 . 1 5 5 ILE HG22 H 1 0.921 0.000 . . . . . . . 5 I HG22 . 51619 1 36 . 1 . 1 5 5 ILE HG23 H 1 0.921 0.000 . . . . . . . 5 I HG22 . 51619 1 37 . 1 . 1 5 5 ILE HD11 H 1 1.948 0.000 . . . . . . . 5 I HD11 . 51619 1 38 . 1 . 1 5 5 ILE HD12 H 1 1.745 0.000 . . . . . . . 5 I HD12 . 51619 1 39 . 1 . 1 5 5 ILE HD13 H 1 1.745 0.000 . . . . . . . 5 I HD12 . 51619 1 40 . 1 . 1 5 5 ILE CA C 13 65.81 0.000 . . . . . . . 5 I CA . 51619 1 41 . 1 . 1 5 5 ILE N N 15 118.340 0.000 . . . . . . . 5 I N . 51619 1 42 . 1 . 1 6 6 LYS H H 1 8.262 0.000 . . . . . . . 6 K H . 51619 1 43 . 1 . 1 6 6 LYS HA H 1 3.882 0.000 . . . . . . . 6 K HA . 51619 1 44 . 1 . 1 6 6 LYS HB2 H 1 1.714 0.000 . . . . . . . 6 K HB2 . 51619 1 45 . 1 . 1 6 6 LYS HB3 H 1 1.628 0.000 . . . . . . . 6 K HB3 . 51619 1 46 . 1 . 1 6 6 LYS HG2 H 1 1.365 0.000 . . . . . . . 6 K HG . 51619 1 47 . 1 . 1 6 6 LYS HG3 H 1 1.365 0.000 . . . . . . . 6 K HG . 51619 1 48 . 1 . 1 6 6 LYS HD2 H 1 1.885 0.000 . . . . . . . 6 K HD . 51619 1 49 . 1 . 1 6 6 LYS HD3 H 1 1.885 0.000 . . . . . . . 6 K HD . 51619 1 50 . 1 . 1 6 6 LYS HE2 H 1 2.879 0.000 . . . . . . . 6 K HE . 51619 1 51 . 1 . 1 6 6 LYS HE3 H 1 2.879 0.000 . . . . . . . 6 K HE . 51619 1 52 . 1 . 1 6 6 LYS CA C 13 62.06 0.000 . . . . . . . 6 K CA . 51619 1 53 . 1 . 1 6 6 LYS N N 15 119.434 0.000 . . . . . . . 6 K N . 51619 1 54 . 1 . 1 7 7 ALA H H 1 7.728 0.000 . . . . . . . 7 A H . 51619 1 55 . 1 . 1 7 7 ALA HA H 1 4.088 0.000 . . . . . . . 7 A HA . 51619 1 56 . 1 . 1 7 7 ALA HB1 H 1 1.498 0.000 . . . . . . . 7 A HB . 51619 1 57 . 1 . 1 7 7 ALA HB2 H 1 1.498 0.000 . . . . . . . 7 A HB . 51619 1 58 . 1 . 1 7 7 ALA HB3 H 1 1.498 0.000 . . . . . . . 7 A HB . 51619 1 59 . 1 . 1 7 7 ALA CA C 13 52.53 0.000 . . . . . . . 7 A CA . 51619 1 60 . 1 . 1 7 7 ALA N N 15 119.903 0.000 . . . . . . . 7 A N . 51619 1 61 . 1 . 1 8 8 TRP H H 1 7.906 0.000 . . . . . . . 8 W H . 51619 1 62 . 1 . 1 8 8 TRP HA H 1 4.367 0.000 . . . . . . . 8 W HA . 51619 1 63 . 1 . 1 8 8 TRP HB2 H 1 3.427 0.000 . . . . . . . 8 W HB . 51619 1 64 . 1 . 1 8 8 TRP HB3 H 1 3.427 0.000 . . . . . . . 8 W HB . 51619 1 65 . 1 . 1 8 8 TRP HD1 H 1 7.274 0.000 . . . . . . . 8 W HD1 . 51619 1 66 . 1 . 1 8 8 TRP HE3 H 1 7.385 0.000 . . . . . . . 8 W HE3 . 51619 1 67 . 1 . 1 8 8 TRP HZ2 H 1 7.457 0.000 . . . . . . . 8 W HZ2 . 51619 1 68 . 1 . 1 8 8 TRP HZ3 H 1 7.020 0.000 . . . . . . . 8 W HZ3 . 51619 1 69 . 1 . 1 8 8 TRP HH2 H 1 6.893 0.000 . . . . . . . 8 W HH2 . 51619 1 70 . 1 . 1 8 8 TRP CA C 13 53.39 0.000 . . . . . . . 8 W CA . 51619 1 71 . 1 . 1 8 8 TRP N N 15 120.059 0.000 . . . . . . . 8 W N . 51619 1 72 . 1 . 1 9 9 LEU H H 1 8.289 0.000 . . . . . . . 9 L H . 51619 1 73 . 1 . 1 9 9 LEU HA H 1 3.891 0.000 . . . . . . . 9 L HA . 51619 1 74 . 1 . 1 9 9 LEU HB2 H 1 1.943 0.000 . . . . . . . 9 L HB . 51619 1 75 . 1 . 1 9 9 LEU HB3 H 1 1.943 0.000 . . . . . . . 9 L HB . 51619 1 76 . 1 . 1 9 9 LEU HG H 1 1.555 0.000 . . . . . . . 9 L HG . 51619 1 77 . 1 . 1 9 9 LEU CA C 13 58.24 0.000 . . . . . . . 9 L CA . 51619 1 78 . 1 . 1 9 9 LEU N N 15 117.872 0.000 . . . . . . . 9 L N . 51619 1 79 . 1 . 1 10 10 ARG H H 1 7.727 0.000 . . . . . . . 10 R H . 51619 1 80 . 1 . 1 10 10 ARG HA H 1 4.075 0.000 . . . . . . . 10 R HA . 51619 1 81 . 1 . 1 10 10 ARG HB2 H 1 1.926 0.000 . . . . . . . 10 R HB2 . 51619 1 82 . 1 . 1 10 10 ARG HB3 H 1 1.828 0.000 . . . . . . . 10 R HB3 . 51619 1 83 . 1 . 1 10 10 ARG HG2 H 1 1.709 0.000 . . . . . . . 10 R HG . 51619 1 84 . 1 . 1 10 10 ARG HG3 H 1 1.709 0.000 . . . . . . . 10 R HG . 51619 1 85 . 1 . 1 10 10 ARG HD2 H 1 3.217 0.000 . . . . . . . 10 R HD . 51619 1 86 . 1 . 1 10 10 ARG HD3 H 1 3.217 0.000 . . . . . . . 10 R HD . 51619 1 87 . 1 . 1 10 10 ARG HE H 1 7.373 0.000 . . . . . . . 10 R HE . 51619 1 88 . 1 . 1 10 10 ARG CA C 13 55.81 0.000 . . . . . . . 10 R CA . 51619 1 89 . 1 . 1 10 10 ARG N N 15 115.996 0.000 . . . . . . . 10 R N . 51619 1 90 . 1 . 1 11 11 ARG H H 1 7.591 0.000 . . . . . . . 11 R H . 51619 1 91 . 1 . 1 11 11 ARG HA H 1 4.205 0.000 . . . . . . . 11 R HA . 51619 1 92 . 1 . 1 11 11 ARG HB2 H 1 1.930 0.000 . . . . . . . 11 R HB . 51619 1 93 . 1 . 1 11 11 ARG HB3 H 1 1.930 0.000 . . . . . . . 11 R HB . 51619 1 94 . 1 . 1 11 11 ARG HG2 H 1 1.759 0.000 . . . . . . . 11 R HG2 . 51619 1 95 . 1 . 1 11 11 ARG HG3 H 1 1.660 0.000 . . . . . . . 11 R HG3 . 51619 1 96 . 1 . 1 11 11 ARG HD2 H 1 3.143 0.000 . . . . . . . 11 R HD . 51619 1 97 . 1 . 1 11 11 ARG HD3 H 1 3.143 0.000 . . . . . . . 11 R HD . 51619 1 98 . 1 . 1 11 11 ARG HE H 1 7.349 0.000 . . . . . . . 11 R HE . 51619 1 99 . 1 . 1 11 11 ARG CA C 13 54.88 0.000 . . . . . . . 11 R CA . 51619 1 100 . 1 . 1 11 11 ARG N N 15 117.559 0.000 . . . . . . . 11 R N . 51619 1 101 . 1 . 1 12 12 ILE H H 1 7.515 0.000 . . . . . . . 12 I H . 51619 1 102 . 1 . 1 12 12 ILE HA H 1 3.979 0.000 . . . . . . . 12 I HA . 51619 1 103 . 1 . 1 12 12 ILE HB H 1 1.851 0.000 . . . . . . . 12 I HB . 51619 1 104 . 1 . 1 12 12 ILE HG12 H 1 1.391 0.000 . . . . . . . 12 I HG12 . 51619 1 105 . 1 . 1 12 12 ILE HG13 H 1 1.080 0.000 . . . . . . . 12 I HG13 . 51619 1 106 . 1 . 1 12 12 ILE HG21 H 1 0.794 0.000 . . . . . . . 12 I HG2 . 51619 1 107 . 1 . 1 12 12 ILE HG22 H 1 0.794 0.000 . . . . . . . 12 I HG2 . 51619 1 108 . 1 . 1 12 12 ILE HG23 H 1 0.794 0.000 . . . . . . . 12 I HG2 . 51619 1 109 . 1 . 1 12 12 ILE HD11 H 1 0.673 0.000 . . . . . . . 12 I HD1 . 51619 1 110 . 1 . 1 12 12 ILE HD12 H 1 0.673 0.000 . . . . . . . 12 I HD1 . 51619 1 111 . 1 . 1 12 12 ILE HD13 H 1 0.673 0.000 . . . . . . . 12 I HD1 . 51619 1 112 . 1 . 1 12 12 ILE CA C 13 59.88 0.000 . . . . . . . 12 I CA . 51619 1 113 . 1 . 1 12 12 ILE N N 15 117.090 0.000 . . . . . . . 12 I N . 51619 1 114 . 1 . 1 13 13 LYS H H 1 7.671 0.000 . . . . . . . 13 K H . 51619 1 115 . 1 . 1 13 13 LYS HA H 1 4.301 0.000 . . . . . . . 13 K HA . 51619 1 116 . 1 . 1 13 13 LYS HB2 H 1 1.860 0.000 . . . . . . . 13 K HB2 . 51619 1 117 . 1 . 1 13 13 LYS HB3 H 1 1.725 0.000 . . . . . . . 13 K HB3 . 51619 1 118 . 1 . 1 13 13 LYS HG2 H 1 1.458 0.000 . . . . . . . 13 K HG . 51619 1 119 . 1 . 1 13 13 LYS HG3 H 1 1.458 0.000 . . . . . . . 13 K HG . 51619 1 120 . 1 . 1 13 13 LYS HD2 H 1 1.671 0.000 . . . . . . . 13 K HD . 51619 1 121 . 1 . 1 13 13 LYS HD3 H 1 1.671 0.000 . . . . . . . 13 K HD . 51619 1 122 . 1 . 1 13 13 LYS HE2 H 1 2.966 0.000 . . . . . . . 13 K HE . 51619 1 123 . 1 . 1 13 13 LYS HE3 H 1 2.966 0.000 . . . . . . . 13 K HE . 51619 1 124 . 1 . 1 13 13 LYS CA C 13 59.02 0.000 . . . . . . . 13 K CA . 51619 1 125 . 1 . 1 13 13 LYS N N 15 121.153 0.000 . . . . . . . 13 K N . 51619 1 126 . 1 . 1 14 14 ALA H H 1 7.715 0.000 . . . . . . . 14 A H . 51619 1 127 . 1 . 1 14 14 ALA HA H 1 4.111 0.000 . . . . . . . 14 A HA . 51619 1 128 . 1 . 1 14 14 ALA HB1 H 1 1.343 0.000 . . . . . . . 14 A HB . 51619 1 129 . 1 . 1 14 14 ALA HB2 H 1 1.343 0.000 . . . . . . . 14 A HB . 51619 1 130 . 1 . 1 14 14 ALA HB3 H 1 1.343 0.000 . . . . . . . 14 A HB . 51619 1 131 . 1 . 1 14 14 ALA CA C 13 51.28 0.000 . . . . . . . 14 A CA . 51619 1 132 . 1 . 1 14 14 ALA N N 15 118.340 0.000 . . . . . . . 14 A N . 51619 1 stop_ save_