data_5254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 5254 _Entry.Title ; 1H and 13C assigned chemical shifts for chromogranin A, catestatin fragment ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2002-01-09 _Entry.Accession_date 2002-01-10 _Entry.Last_release_date 2002-01-10 _Entry.Original_release_date 2002-01-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 Nicholas Preece . E. . . 5254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 5254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 43 5254 '1H chemical shifts' 81 5254 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2002-09-26 . original BMRB . 5254 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 5254 _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 ; 1H and 13C assigned chemical shifts for chromogranin A, catestatin fragment ; _Citation.Status published _Citation.Type 'BMRB only' _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD . _Citation.Book_title . _Citation.Book_chapter_title . _Citation.Book_volume . _Citation.Book_series . _Citation.Book_publisher . _Citation.Book_publisher_city . _Citation.Book_ISBN . _Citation.Conference_title . _Citation.Conference_site . _Citation.Conference_state_province . _Citation.Conference_country . _Citation.Conference_start_date . _Citation.Conference_end_date . _Citation.Conference_abstract_number . _Citation.Thesis_institution . _Citation.Thesis_institution_city . _Citation.Thesis_institution_country . _Citation.WWW_URL . _Citation.Page_first . _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 Nicholas Preece . E. . . 5254 1 2 Daniel O'Connor . T. . . 5254 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Chromogranin A' 5254 1 catestatin 5254 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_dc15 _Assembly.Sf_category assembly _Assembly.Sf_framecode system_dc15 _Assembly.Entry_ID 5254 _Assembly.ID 1 _Assembly.Name 'SS cyclic catestatin 15mer' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 5254 1 stop_ loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'SS cyclic catestatin 15mer' 1 $dc15 . . . native . . . . . 5254 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_asym_ID_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_asym_ID_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 1 1 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . . . 5254 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID 'SS cyclic catestatin 15mer' system 5254 1 dc15 abbreviation 5254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_dc15 _Entity.Sf_category entity _Entity.Sf_framecode dc15 _Entity.Entry_ID 5254 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'Chromagranin A fragment' _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 ; CFRARGYGFRGPGLC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 15 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date 2008-08-19 _Entity.DB_query_revised_last_date 2008-06-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID . no EMBL CAA27636 . 'chromogranin A [Bos taurus]' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no EMBL CAA27841 . 'unnamed protein product [Bos taurus]' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no GenBank AAB21297 . 'chromogranin A [Bos taurus]' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no GenBank AAC48700 . 'chromogranin A [Bos taurus]' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no GenBank AAI05516 . 'CHGA protein [Bos taurus]' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no PRF 1210310A . 'chromogranin A,pre' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no PRF 1311220A . 'chromogranin A' . . . . . 86.67 450 100.00 100.00 1.92e+00 . . . . 5254 1 . no REF NP_851348 . 'chromogranin A (parathyroid secretory protein 1) [Bos taurus]' . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 . no SWISS-PROT P05059 . ; Chromogranin-A precursor (CgA) (Pituitary secretory protein I) (SP-I) [Contains: Vasostatin-1; Chromostatin; Chromacin; Pancreastatin; WE-14; Catestatin] ; . . . . . 86.67 449 100.00 100.00 1.92e+00 . . . . 5254 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID 'Chromagranin A fragment' common 5254 1 dc15 abbreviation 5254 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 1 349 CYS . 5254 1 2 350 PHE . 5254 1 3 351 ARG . 5254 1 4 352 ALA . 5254 1 5 353 ARG . 5254 1 6 354 GLY . 5254 1 7 355 TYR . 5254 1 8 356 GLY . 5254 1 9 357 PHE . 5254 1 10 358 ARG . 5254 1 11 359 GLY . 5254 1 12 360 PRO . 5254 1 13 361 GLY . 5254 1 14 362 LEU . 5254 1 15 363 CYS . 5254 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 . CYS 1 1 5254 1 . PHE 2 2 5254 1 . ARG 3 3 5254 1 . ALA 4 4 5254 1 . ARG 5 5 5254 1 . GLY 6 6 5254 1 . TYR 7 7 5254 1 . GLY 8 8 5254 1 . PHE 9 9 5254 1 . ARG 10 10 5254 1 . GLY 11 11 5254 1 . PRO 12 12 5254 1 . GLY 13 13 5254 1 . LEU 14 14 5254 1 . CYS 15 15 5254 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 5254 _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 $dc15 . 9913 . . 'Bos taurus' Bovine . . Eukaryota Metazoa Bos taurus . . . . . . . . . . . . . 5254 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 5254 _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 $dc15 . 'chemical synthesis' . . . . . . . . . . . . . . . . 5254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_Sample_1 _Sample.Sf_category sample _Sample.Sf_framecode Sample_1 _Sample.Entry_ID 5254 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 'Chromagranin A fragment' . . . 1 $dc15 . . 8 . . mM . . . . 5254 1 stop_ save_ ####################### # Sample conditions # ####################### save_condition_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode condition_1 _Sample_condition_list.Entry_ID 5254 _Sample_condition_list.ID 1 _Sample_condition_list.Details DMSO loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH* 7 0.3 n/a 5254 1 temperature 298 0.3 K 5254 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer _NMR_spectrometer.Entry_ID 5254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 5254 _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 Varian INOVA . 500 . . . 5254 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 5254 _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 COSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5254 1 2 NOESY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5254 1 3 TOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5254 1 4 BASHDTOCSY . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5254 1 5 C13-HSQC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5254 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference _Chem_shift_reference.Entry_ID 5254 _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 C 13 DMSO 'methyl carbons' . . . . ppm 39.51 internal direct 1.0 internal spherical parallel . . 5254 1 H 1 DMSO 'methyl protons' . . . . ppm 2.51 internal direct 1.0 internal spherical parallel . . 5254 1 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chemical_shift_set_1 _Assigned_chem_shift_list.Entry_ID 5254 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $condition_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 COSY 1 $Sample_1 . 5254 1 2 NOESY 1 $Sample_1 . 5254 1 3 TOCSY 1 $Sample_1 . 5254 1 4 BASHDTOCSY 1 $Sample_1 . 5254 1 5 C13-HSQC 1 $Sample_1 . 5254 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 CYS H H 1 8.247 0.005 . 1 . . . . . . . . . 5254 1 2 . 1 1 1 1 CYS CA C 13 50.84 0.02 . 1 . . . . . . . . . 5254 1 3 . 1 1 1 1 CYS HA H 1 4.032 0.005 . 1 . . . . . . . . . 5254 1 4 . 1 1 1 1 CYS CB C 13 38.57 0.02 . 1 . . . . . . . . . 5254 1 5 . 1 1 1 1 CYS HB2 H 1 2.992 0.005 . 2 . . . . . . . . . 5254 1 6 . 1 1 1 1 CYS HB3 H 1 3.203 0.005 . 1 . . . . . . . . . 5254 1 7 . 1 1 2 2 PHE H H 1 8.762 0.005 . 1 . . . . . . . . . 5254 1 8 . 1 1 2 2 PHE CA C 13 53.89 0.02 . 1 . . . . . . . . . 5254 1 9 . 1 1 2 2 PHE HA H 1 4.642 0.005 . 1 . . . . . . . . . 5254 1 10 . 1 1 2 2 PHE CB C 13 37.15 0.02 . 1 . . . . . . . . . 5254 1 11 . 1 1 2 2 PHE HB2 H 1 2.781 0.005 . 2 . . . . . . . . . 5254 1 12 . 1 1 2 2 PHE HB3 H 1 3.015 0.005 . 1 . . . . . . . . . 5254 1 13 . 1 1 2 2 PHE HD1 H 1 7.263 0.005 . 3 . . . . . . . . . 5254 1 14 . 1 1 2 2 PHE CD1 C 13 128.9 0.02 . 2 . . . . . . . . . 5254 1 15 . 1 1 2 2 PHE CE1 C 13 128.05 0.02 . 2 . . . . . . . . . 5254 1 16 . 1 1 3 3 ARG H H 1 8.121 0.005 . 1 . . . . . . . . . 5254 1 17 . 1 1 3 3 ARG CA C 13 51.9 0.02 . 1 . . . . . . . . . 5254 1 18 . 1 1 3 3 ARG HA H 1 4.236 0.005 . 1 . . . . . . . . . 5254 1 19 . 1 1 3 3 ARG CB C 13 28.77 0.02 . 1 . . . . . . . . . 5254 1 20 . 1 1 3 3 ARG HB2 H 1 1.656 0.005 . 2 . . . . . . . . . 5254 1 21 . 1 1 3 3 ARG HB3 H 1 1.469 0.005 . 1 . . . . . . . . . 5254 1 22 . 1 1 3 3 ARG HG2 H 1 1.492 0.005 . 2 . . . . . . . . . 5254 1 23 . 1 1 3 3 ARG HD2 H 1 3.069 0.005 . 2 . . . . . . . . . 5254 1 24 . 1 1 3 3 ARG HH11 H 1 7.575 0.005 . 2 . . . . . . . . . 5254 1 25 . 1 1 3 3 ARG CG C 13 24.68 0.02 . 1 . . . . . . . . . 5254 1 26 . 1 1 3 3 ARG CD C 13 40.12 0.02 . 1 . . . . . . . . . 5254 1 27 . 1 1 4 4 ALA H H 1 7.984 0.005 . 1 . . . . . . . . . 5254 1 28 . 1 1 4 4 ALA CA C 13 47.7 0.02 . 1 . . . . . . . . . 5254 1 29 . 1 1 4 4 ALA HA H 1 4.304 0.005 . 1 . . . . . . . . . 5254 1 30 . 1 1 4 4 ALA CB C 13 18.24 0.02 . 1 . . . . . . . . . 5254 1 31 . 1 1 4 4 ALA HB1 H 1 1.2 0.005 . 1 . . . . . . . . . 5254 1 32 . 1 1 4 4 ALA HB2 H 1 1.2 0.005 . 1 . . . . . . . . . 5254 1 33 . 1 1 4 4 ALA HB3 H 1 1.2 0.005 . 1 . . . . . . . . . 5254 1 34 . 1 1 5 5 ARG H H 1 8.434 0.005 . 1 . . . . . . . . . 5254 1 35 . 1 1 5 5 ARG CA C 13 51.9 0.02 . 1 . . . . . . . . . 5254 1 36 . 1 1 5 5 ARG HA H 1 4.258 0.005 . 1 . . . . . . . . . 5254 1 37 . 1 1 5 5 ARG CB C 13 28.79 0.02 . 1 . . . . . . . . . 5254 1 38 . 1 1 5 5 ARG HB2 H 1 1.497 0.005 . 2 . . . . . . . . . 5254 1 39 . 1 1 5 5 ARG HB3 H 1 1.679 0.005 . 1 . . . . . . . . . 5254 1 40 . 1 1 5 5 ARG HG2 H 1 1.492 0.005 . 2 . . . . . . . . . 5254 1 41 . 1 1 5 5 ARG HD2 H 1 3.086 0.005 . 2 . . . . . . . . . 5254 1 42 . 1 1 5 5 ARG HH11 H 1 7.59 0.005 . 2 . . . . . . . . . 5254 1 43 . 1 1 5 5 ARG CG C 13 24.68 0.02 . 1 . . . . . . . . . 5254 1 44 . 1 1 5 5 ARG CD C 13 40.12 0.02 . 1 . . . . . . . . . 5254 1 45 . 1 1 6 6 GLY H H 1 7.934 0.005 . 1 . . . . . . . . . 5254 1 46 . 1 1 6 6 GLY CA C 13 41.2 0.02 . 1 . . . . . . . . . 5254 1 47 . 1 1 6 6 GLY HA2 H 1 3.929 0.005 . 2 . . . . . . . . . 5254 1 48 . 1 1 6 6 GLY HA3 H 1 3.578 0.005 . 1 . . . . . . . . . 5254 1 49 . 1 1 7 7 TYR H H 1 8.168 0.005 . 1 . . . . . . . . . 5254 1 50 . 1 1 7 7 TYR CA C 13 54.1 0.02 . 1 . . . . . . . . . 5254 1 51 . 1 1 7 7 TYR HA H 1 4.427 0.005 . 1 . . . . . . . . . 5254 1 52 . 1 1 7 7 TYR CB C 13 36.69 0.02 . 1 . . . . . . . . . 5254 1 53 . 1 1 7 7 TYR HB2 H 1 2.617 0.005 . 2 . . . . . . . . . 5254 1 54 . 1 1 7 7 TYR HB3 H 1 2.851 0.005 . 1 . . . . . . . . . 5254 1 55 . 1 1 7 7 TYR HD1 H 1 7.001 0.005 . 3 . . . . . . . . . 5254 1 56 . 1 1 7 7 TYR HE1 H 1 6.626 0.005 . 3 . . . . . . . . . 5254 1 57 . 1 1 7 7 TYR CD1 C 13 129.98 0.02 . 2 . . . . . . . . . 5254 1 58 . 1 1 7 7 TYR CE1 C 13 114.72 0.02 . 2 . . . . . . . . . 5254 1 59 . 1 1 8 8 GLY H H 1 8.329 0.005 . 1 . . . . . . . . . 5254 1 60 . 1 1 8 8 GLY CA C 13 41.67 0.02 . 1 . . . . . . . . . 5254 1 61 . 1 1 8 8 GLY HA2 H 1 3.475 0.005 . 2 . . . . . . . . . 5254 1 62 . 1 1 8 8 GLY HA3 H 1 3.815 0.005 . 1 . . . . . . . . . 5254 1 63 . 1 1 9 9 PHE H H 1 8.075 0.005 . 1 . . . . . . . . . 5254 1 64 . 1 1 9 9 PHE CA C 13 53.8 0.02 . 1 . . . . . . . . . 5254 1 65 . 1 1 9 9 PHE HA H 1 4.521 0.005 . 1 . . . . . . . . . 5254 1 66 . 1 1 9 9 PHE CB C 13 37.05 0.02 . 1 . . . . . . . . . 5254 1 67 . 1 1 9 9 PHE HB2 H 1 2.782 0.005 . 2 . . . . . . . . . 5254 1 68 . 1 1 9 9 PHE HB3 H 1 3.064 0.005 . 1 . . . . . . . . . 5254 1 69 . 1 1 9 9 PHE HD1 H 1 7.216 0.005 . 3 . . . . . . . . . 5254 1 70 . 1 1 9 9 PHE HE1 H 1 7.116 0.005 . 3 . . . . . . . . . 5254 1 71 . 1 1 9 9 PHE HZ H 1 7.005 0.005 . 1 . . . . . . . . . 5254 1 72 . 1 1 9 9 PHE CD1 C 13 128.95 0.02 . 2 . . . . . . . . . 5254 1 73 . 1 1 9 9 PHE CE1 C 13 127.96 0.02 . 2 . . . . . . . . . 5254 1 74 . 1 1 10 10 ARG H H 1 8.184 0.005 . 1 . . . . . . . . . 5254 1 75 . 1 1 10 10 ARG CA C 13 51.69 0.02 . 1 . . . . . . . . . 5254 1 76 . 1 1 10 10 ARG HA H 1 4.375 0.005 . 1 . . . . . . . . . 5254 1 77 . 1 1 10 10 ARG CB C 13 28.89 0.02 . 1 . . . . . . . . . 5254 1 78 . 1 1 10 10 ARG HB2 H 1 1.586 0.005 . 2 . . . . . . . . . 5254 1 79 . 1 1 10 10 ARG HB3 H 1 1.727 0.005 . 1 . . . . . . . . . 5254 1 80 . 1 1 10 10 ARG HG2 H 1 1.492 0.005 . 2 . . . . . . . . . 5254 1 81 . 1 1 10 10 ARG HD2 H 1 3.109 0.005 . 2 . . . . . . . . . 5254 1 82 . 1 1 10 10 ARG HH11 H 1 7.575 0.005 . 2 . . . . . . . . . 5254 1 83 . 1 1 10 10 ARG CG C 13 24.68 0.02 . 1 . . . . . . . . . 5254 1 84 . 1 1 10 10 ARG CD C 13 40.12 0.02 . 1 . . . . . . . . . 5254 1 85 . 1 1 11 11 GLY H H 1 8.075 0.005 . 1 . . . . . . . . . 5254 1 86 . 1 1 11 11 GLY CA C 13 41.39 0.02 . 1 . . . . . . . . . 5254 1 87 . 1 1 11 11 GLY HA2 H 1 3.859 0.005 . 2 . . . . . . . . . 5254 1 88 . 1 1 11 11 GLY HA3 H 1 3.484 0.005 . 1 . . . . . . . . . 5254 1 89 . 1 1 12 12 PRO CA C 13 58.57 0.02 . 1 . . . . . . . . . 5254 1 90 . 1 1 12 12 PRO HA H 1 4.497 0.005 . 1 . . . . . . . . . 5254 1 91 . 1 1 12 12 PRO CB C 13 29.01 0.02 . 1 . . . . . . . . . 5254 1 92 . 1 1 12 12 PRO HB2 H 1 2.001 0.005 . 2 . . . . . . . . . 5254 1 93 . 1 1 12 12 PRO HB3 H 1 2.189 0.005 . 1 . . . . . . . . . 5254 1 94 . 1 1 12 12 PRO HG2 H 1 1.767 0.005 . 2 . . . . . . . . . 5254 1 95 . 1 1 12 12 PRO HD2 H 1 3.457 0.005 . 2 . . . . . . . . . 5254 1 96 . 1 1 12 12 PRO HD3 H 1 3.554 0.005 . 2 . . . . . . . . . 5254 1 97 . 1 1 12 12 PRO CG C 13 21.68 0.02 . 1 . . . . . . . . . 5254 1 98 . 1 1 12 12 PRO CD C 13 45.67 0.02 . 1 . . . . . . . . . 5254 1 99 . 1 1 13 13 GLY H H 1 8.231 0.005 . 1 . . . . . . . . . 5254 1 100 . 1 1 13 13 GLY CA C 13 41.68 0.02 . 1 . . . . . . . . . 5254 1 101 . 1 1 13 13 GLY HA2 H 1 3.789 0.005 . 2 . . . . . . . . . 5254 1 102 . 1 1 13 13 GLY HA3 H 1 3.648 0.005 . 1 . . . . . . . . . 5254 1 103 . 1 1 14 14 LEU H H 1 7.903 0.005 . 1 . . . . . . . . . 5254 1 104 . 1 1 14 14 LEU CA C 13 50.53 0.02 . 1 . . . . . . . . . 5254 1 105 . 1 1 14 14 LEU HA H 1 4.422 0.005 . 1 . . . . . . . . . 5254 1 106 . 1 1 14 14 LEU CB C 13 40.79 0.02 . 1 . . . . . . . . . 5254 1 107 . 1 1 14 14 LEU HB2 H 1 1.481 0.005 . 2 . . . . . . . . . 5254 1 108 . 1 1 14 14 LEU HB3 H 1 1.582 0.005 . 1 . . . . . . . . . 5254 1 109 . 1 1 14 14 LEU HG H 1 1.611 0.005 . 1 . . . . . . . . . 5254 1 110 . 1 1 14 14 LEU HD11 H 1 0.871 0.005 . 2 . . . . . . . . . 5254 1 111 . 1 1 14 14 LEU HD12 H 1 0.871 0.005 . 2 . . . . . . . . . 5254 1 112 . 1 1 14 14 LEU HD13 H 1 0.871 0.005 . 2 . . . . . . . . . 5254 1 113 . 1 1 14 14 LEU HD21 H 1 0.825 0.005 . 2 . . . . . . . . . 5254 1 114 . 1 1 14 14 LEU HD22 H 1 0.825 0.005 . 2 . . . . . . . . . 5254 1 115 . 1 1 14 14 LEU HD23 H 1 0.825 0.005 . 2 . . . . . . . . . 5254 1 116 . 1 1 14 14 LEU CG C 13 23.76 0.02 . 1 . . . . . . . . . 5254 1 117 . 1 1 14 14 LEU CD1 C 13 21.3 0.02 . 2 . . . . . . . . . 5254 1 118 . 1 1 14 14 LEU CD2 C 13 22.8 0.02 . 2 . . . . . . . . . 5254 1 119 . 1 1 15 15 CYS H H 1 8.512 0.005 . 1 . . . . . . . . . 5254 1 120 . 1 1 15 15 CYS CA C 13 51.04 0.02 . 1 . . . . . . . . . 5254 1 121 . 1 1 15 15 CYS HA H 1 4.492 0.005 . 1 . . . . . . . . . 5254 1 122 . 1 1 15 15 CYS CB C 13 38.75 0.02 . 1 . . . . . . . . . 5254 1 123 . 1 1 15 15 CYS HB2 H 1 2.969 0.005 . 2 . . . . . . . . . 5254 1 124 . 1 1 15 15 CYS HB3 H 1 3.179 0.005 . 1 . . . . . . . . . 5254 1 stop_ save_