data_19675 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19675 _Entry.Title ; Solution structure of the CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE44 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-12-13 _Entry.Accession_date 2013-12-13 _Entry.Last_release_date 2014-12-22 _Entry.Original_release_date 2014-12-22 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_author.Ordinal _Entry_author.Given_name _Entry_author.Family_name _Entry_author.First_initial _Entry_author.Middle_initials _Entry_author.Family_title _Entry_author.Entry_ID 1 Benjamin Bobay . G. . 19675 2 Peter DiGennaro . M. . 19675 3 David Bird . Mck . 19675 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 19675 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Arabidopsis thaliana' . 19675 CLAVATA . 19675 CLE . 19675 Meloidogyne . 19675 peptide . 19675 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19675 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 29 19675 '15N chemical shifts' 10 19675 '1H chemical shifts' 69 19675 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 . . 2014-12-22 2013-12-13 original author . 19675 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19674 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE10' 19675 BMRB 19677 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE4' 19675 BMRB 19678 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE5' 19675 BMRB 19679 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7' 19675 NCBI AT4G13195 'CLAVATA encoded peptide of Arabidopsis thaliana' 19675 PDB 2MID 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE10' 19675 PDB 2MIE 'BMRB Entry Tracking System' 19675 PDB 2MIF 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE4' 19675 PDB 2MIG 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE5' 19675 PDB 2MIH 'CLAVATA-like encoded peptide of Meloidogyne hapla - MhCLE6/7' 19675 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19675 _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 'Inferring function of CLE peptides from high resolution tertiary structures' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Proc. Natl. Acad. Sci. U.S.A.' _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.Entry_ID _Citation_author.Citation_ID 1 Peter DiGennaro . M. . 19675 1 2 Benjamin Bobay . G. . 19675 1 3 David Bird . Mck . 19675 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19675 _Assembly.ID 1 _Assembly.Name 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE44' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'CLAVATA encoded peptide of Arabidopsis thaliana - AtCLE44' 1 $entity A . yes native no no . . . 19675 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19675 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 HEVPSGPNPISN _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 12 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1248.334 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 1 HIS . 19675 1 2 2 GLU . 19675 1 3 3 VAL . 19675 1 4 4 PRO . 19675 1 5 5 SER . 19675 1 6 6 GLY . 19675 1 7 7 PRO . 19675 1 8 8 ASN . 19675 1 9 9 PRO . 19675 1 10 10 ILE . 19675 1 11 11 SER . 19675 1 12 12 ASN . 19675 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 . HIS 1 1 19675 1 . GLU 2 2 19675 1 . VAL 3 3 19675 1 . PRO 4 4 19675 1 . SER 5 5 19675 1 . GLY 6 6 19675 1 . PRO 7 7 19675 1 . ASN 8 8 19675 1 . PRO 9 9 19675 1 . ILE 10 10 19675 1 . SER 11 11 19675 1 . ASN 12 12 19675 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 19675 _Entity_natural_src_list.ID 1 loop_ _Entity_natural_src.ID _Entity_natural_src.Entity_ID _Entity_natural_src.Entity_label _Entity_natural_src.Entity_chimera_segment_ID _Entity_natural_src.NCBI_taxonomy_ID _Entity_natural_src.Type _Entity_natural_src.Common _Entity_natural_src.Organism_name_scientific _Entity_natural_src.Organism_name_common _Entity_natural_src.Organism_acronym _Entity_natural_src.ICTVdb_decimal_code _Entity_natural_src.Superkingdom _Entity_natural_src.Kingdom _Entity_natural_src.Genus _Entity_natural_src.Species _Entity_natural_src.Strain _Entity_natural_src.Variant _Entity_natural_src.Subvariant _Entity_natural_src.Organ _Entity_natural_src.Tissue _Entity_natural_src.Tissue_fraction _Entity_natural_src.Cell_line _Entity_natural_src.Cell_type _Entity_natural_src.ATCC_number _Entity_natural_src.Organelle _Entity_natural_src.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . 3702 organism . 'Arabidopsis thaliana' 'thale cress' . . Eukaryota Viridiplantae Arabidopsis thaliana . . . . . . . . . . . . . . . . . . . . . 19675 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 19675 _Entity_experimental_src_list.ID 1 loop_ _Entity_experimental_src.ID _Entity_experimental_src.Entity_ID _Entity_experimental_src.Entity_label _Entity_experimental_src.Entity_chimera_segment_ID _Entity_experimental_src.Production_method _Entity_experimental_src.Host_org_scientific_name _Entity_experimental_src.Host_org_name_common _Entity_experimental_src.Host_org_details _Entity_experimental_src.Host_org_NCBI_taxonomy_ID _Entity_experimental_src.Host_org_genus _Entity_experimental_src.Host_org_species _Entity_experimental_src.Host_org_strain _Entity_experimental_src.Host_org_variant _Entity_experimental_src.Host_org_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _Entity_experimental_src.Host_org_ATCC_number _Entity_experimental_src.Vector_type _Entity_experimental_src.PDBview_host_org_vector_name _Entity_experimental_src.PDBview_plasmid_name _Entity_experimental_src.Vector_name _Entity_experimental_src.Vector_details _Entity_experimental_src.Vendor_name _Entity_experimental_src.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . N/A . . . 'Synthetically made peptide' . . 19675 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19675 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 entity 'natural abundance' . . 1 $entity . . 4 . . mg/mL . . . . 19675 1 2 'potassium chloride' 'natural abundance' . . . . . . 2.7 . . mM . . . . 19675 1 3 'potassium phosphate' 'natural abundance' . . . . . . 1.8 . . mM . . . . 19675 1 4 'sodium chloride' 'natural abundance' . . . . . . 137 . . mM . . . . 19675 1 5 'sodium phosphate' 'natural abundance' . . . . . . 10 . . mM . . . . 19675 1 6 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19675 1 7 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19675 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 19675 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 140 0.1 mM 19675 1 pH 7.0 0.1 pH 19675 1 pressure 1 . atm 19675 1 temperature 273 . K 19675 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19675 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19675 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 19675 1 'structure solution' 19675 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 19675 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 19675 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 19675 2 stop_ save_ save_NMRView _Software.Sf_category software _Software.Sf_framecode NMRView _Software.Entry_ID 19675 _Software.ID 3 _Software.Name NMRView _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Johnson, One Moon Scientific' . . 19675 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19675 3 'data analysis' 19675 3 'peak picking' 19675 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 19675 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 19675 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 19675 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 19675 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19675 1 2 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19675 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19675 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19675 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19675 _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.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19675 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19675 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19675 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 19675 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_conditions_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_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-15N HSQC' . . . 19675 1 2 '2D 1H-13C HSQC' . . . 19675 1 3 '2D 1H-1H TOCSY' . . . 19675 1 4 '2D 1H-1H NOESY' . . . 19675 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 1 1 HIS HA H 1 5.0190 0.03 . 1 . . . A 1 HIS HA . 19675 1 2 . 1 1 1 1 HIS HB2 H 1 2.6540 0.03 . 2 . . . A 1 HIS HB2 . 19675 1 3 . 1 1 1 1 HIS HB3 H 1 2.8140 0.03 . 2 . . . A 1 HIS HB3 . 19675 1 4 . 1 1 1 1 HIS HD1 H 1 7.3900 0.03 . 1 . . . A 1 HIS HD1 . 19675 1 5 . 1 1 1 1 HIS H H 1 8.7250 0.03 . 1 . . . A 1 HIS H1 . 19675 1 6 . 1 1 1 1 HIS CA C 13 51.6170 0.10 . 1 . . . A 1 HIS CA . 19675 1 7 . 1 1 1 1 HIS N N 15 121.0510 0.10 . 1 . . . A 1 HIS N . 19675 1 8 . 1 1 2 2 GLU H H 1 8.8290 0.03 . 1 . . . A 2 GLU H . 19675 1 9 . 1 1 2 2 GLU HA H 1 4.4440 0.03 . 1 . . . A 2 GLU HA . 19675 1 10 . 1 1 2 2 GLU HB2 H 1 2.0250 0.03 . 2 . . . A 2 GLU HB2 . 19675 1 11 . 1 1 2 2 GLU HB3 H 1 1.9450 0.03 . 2 . . . A 2 GLU HB3 . 19675 1 12 . 1 1 2 2 GLU HG2 H 1 2.3560 0.03 . 2 . . . A 2 GLU HG2 . 19675 1 13 . 1 1 2 2 GLU HG3 H 1 2.4040 0.03 . 2 . . . A 2 GLU HG3 . 19675 1 14 . 1 1 2 2 GLU CA C 13 55.7520 0.10 . 1 . . . A 2 GLU CA . 19675 1 15 . 1 1 2 2 GLU CB C 13 29.2380 0.10 . 1 . . . A 2 GLU CB . 19675 1 16 . 1 1 2 2 GLU CG C 13 32.9220 0.10 . 1 . . . A 2 GLU CG . 19675 1 17 . 1 1 2 2 GLU N N 15 124.3430 0.10 . 1 . . . A 2 GLU N . 19675 1 18 . 1 1 3 3 VAL H H 1 8.4810 0.03 . 1 . . . A 3 VAL H . 19675 1 19 . 1 1 3 3 VAL HA H 1 4.4400 0.03 . 1 . . . A 3 VAL HA . 19675 1 20 . 1 1 3 3 VAL HB H 1 2.0890 0.03 . 1 . . . A 3 VAL HB . 19675 1 21 . 1 1 3 3 VAL HG11 H 1 0.9310 0.03 . 2 . . . A 3 VAL HG11 . 19675 1 22 . 1 1 3 3 VAL HG12 H 1 0.9310 0.03 . 2 . . . A 3 VAL HG12 . 19675 1 23 . 1 1 3 3 VAL HG13 H 1 0.9310 0.03 . 2 . . . A 3 VAL HG13 . 19675 1 24 . 1 1 3 3 VAL HG21 H 1 0.9790 0.03 . 2 . . . A 3 VAL HG21 . 19675 1 25 . 1 1 3 3 VAL HG22 H 1 0.9790 0.03 . 2 . . . A 3 VAL HG22 . 19675 1 26 . 1 1 3 3 VAL HG23 H 1 0.9790 0.03 . 2 . . . A 3 VAL HG23 . 19675 1 27 . 1 1 3 3 VAL CA C 13 59.9870 0.10 . 1 . . . A 3 VAL CA . 19675 1 28 . 1 1 3 3 VAL CB C 13 32.6640 0.10 . 1 . . . A 3 VAL CB . 19675 1 29 . 1 1 3 3 VAL CG1 C 13 20.2070 0.10 . 2 . . . A 3 VAL CG1 . 19675 1 30 . 1 1 3 3 VAL CG2 C 13 20.9950 0.10 . 2 . . . A 3 VAL CG2 . 19675 1 31 . 1 1 3 3 VAL N N 15 123.9560 0.10 . 1 . . . A 3 VAL N . 19675 1 32 . 1 1 4 4 PRO HA H 1 4.4020 0.03 . 1 . . . A 4 PRO HA . 19675 1 33 . 1 1 4 4 PRO HB2 H 1 2.2230 0.03 . 2 . . . A 4 PRO HB2 . 19675 1 34 . 1 1 4 4 PRO HG2 H 1 1.8950 0.03 . 2 . . . A 4 PRO HG2 . 19675 1 35 . 1 1 4 4 PRO HG3 H 1 1.9870 0.03 . 2 . . . A 4 PRO HG3 . 19675 1 36 . 1 1 4 4 PRO HD2 H 1 3.5880 0.03 . 2 . . . A 4 PRO HD2 . 19675 1 37 . 1 1 4 4 PRO HD3 H 1 3.5780 0.03 . 2 . . . A 4 PRO HD3 . 19675 1 38 . 1 1 4 4 PRO CG C 13 27.1960 0.10 . 1 . . . A 4 PRO CG . 19675 1 39 . 1 1 4 4 PRO CD C 13 49.7060 0.10 . 1 . . . A 4 PRO CD . 19675 1 40 . 1 1 5 5 SER H H 1 8.4100 0.03 . 1 . . . A 5 SER H . 19675 1 41 . 1 1 5 5 SER HA H 1 4.4450 0.03 . 1 . . . A 5 SER HA . 19675 1 42 . 1 1 5 5 SER HB2 H 1 3.8720 0.03 . 2 . . . A 5 SER HB2 . 19675 1 43 . 1 1 5 5 SER CA C 13 63.3350 0.10 . 1 . . . A 5 SER CA . 19675 1 44 . 1 1 5 5 SER CB C 13 64.0990 0.10 . 1 . . . A 5 SER CB . 19675 1 45 . 1 1 5 5 SER N N 15 116.4740 0.10 . 1 . . . A 5 SER N . 19675 1 46 . 1 1 6 6 GLY H H 1 8.2140 0.03 . 1 . . . A 6 GLY H . 19675 1 47 . 1 1 6 6 GLY HA2 H 1 4.1260 0.03 . 2 . . . A 6 GLY HA2 . 19675 1 48 . 1 1 6 6 GLY HA3 H 1 4.0770 0.03 . 2 . . . A 6 GLY HA3 . 19675 1 49 . 1 1 6 6 GLY CA C 13 44.6370 0.10 . 1 . . . A 6 GLY CA . 19675 1 50 . 1 1 6 6 GLY N N 15 110.7660 0.10 . 1 . . . A 6 GLY N . 19675 1 51 . 1 1 7 7 PRO HA H 1 4.4190 0.03 . 1 . . . A 7 PRO HA . 19675 1 52 . 1 1 7 7 PRO HB2 H 1 2.2450 0.03 . 2 . . . A 7 PRO HB2 . 19675 1 53 . 1 1 7 7 PRO HG2 H 1 1.8180 0.03 . 2 . . . A 7 PRO HG2 . 19675 1 54 . 1 1 7 7 PRO HG3 H 1 1.9240 0.03 . 2 . . . A 7 PRO HG3 . 19675 1 55 . 1 1 7 7 PRO HD2 H 1 3.7830 0.03 . 2 . . . A 7 PRO HD2 . 19675 1 56 . 1 1 7 7 PRO CG C 13 24.7850 0.10 . 1 . . . A 7 PRO CG . 19675 1 57 . 1 1 7 7 PRO CD C 13 50.6920 0.10 . 1 . . . A 7 PRO CD . 19675 1 58 . 1 1 8 8 ASN H H 1 8.5000 0.03 . 1 . . . A 8 ASN H . 19675 1 59 . 1 1 8 8 ASN HA H 1 4.9250 0.03 . 1 . . . A 8 ASN HA . 19675 1 60 . 1 1 8 8 ASN HB2 H 1 2.7970 0.03 . 2 . . . A 8 ASN HB2 . 19675 1 61 . 1 1 8 8 ASN HB3 H 1 2.6520 0.03 . 2 . . . A 8 ASN HB3 . 19675 1 62 . 1 1 8 8 ASN HD21 H 1 6.8250 0.03 . 2 . . . A 8 ASN HD21 . 19675 1 63 . 1 1 8 8 ASN HD22 H 1 7.5400 0.03 . 2 . . . A 8 ASN HD22 . 19675 1 64 . 1 1 8 8 ASN CA C 13 51.4660 0.10 . 1 . . . A 8 ASN CA . 19675 1 65 . 1 1 8 8 ASN CB C 13 39.2660 0.10 . 1 . . . A 8 ASN CB . 19675 1 66 . 1 1 8 8 ASN N N 15 120.1460 0.10 . 1 . . . A 8 ASN N . 19675 1 67 . 1 1 8 8 ASN ND2 N 15 112.4650 0.10 . 1 . . . A 8 ASN ND2 . 19675 1 68 . 1 1 9 9 PRO HA H 1 4.4290 0.03 . 1 . . . A 9 PRO HA . 19675 1 69 . 1 1 9 9 PRO HB2 H 1 2.3070 0.03 . 2 . . . A 9 PRO HB2 . 19675 1 70 . 1 1 9 9 PRO HB3 H 1 2.2370 0.03 . 2 . . . A 9 PRO HB3 . 19675 1 71 . 1 1 9 9 PRO HG2 H 1 1.9520 0.03 . 2 . . . A 9 PRO HG2 . 19675 1 72 . 1 1 9 9 PRO HG3 H 1 2.0540 0.03 . 2 . . . A 9 PRO HG3 . 19675 1 73 . 1 1 9 9 PRO HD2 H 1 3.8600 0.03 . 2 . . . A 9 PRO HD2 . 19675 1 74 . 1 1 9 9 PRO CB C 13 32.1230 0.10 . 1 . . . A 9 PRO CB . 19675 1 75 . 1 1 9 9 PRO CG C 13 27.5070 0.10 . 1 . . . A 9 PRO CG . 19675 1 76 . 1 1 9 9 PRO CD C 13 51.1130 0.10 . 1 . . . A 9 PRO CD . 19675 1 77 . 1 1 10 10 ILE H H 1 8.1800 0.03 . 1 . . . A 10 ILE H . 19675 1 78 . 1 1 10 10 ILE HA H 1 4.1640 0.03 . 1 . . . A 10 ILE HA . 19675 1 79 . 1 1 10 10 ILE HB H 1 1.8590 0.03 . 1 . . . A 10 ILE HB . 19675 1 80 . 1 1 10 10 ILE HG12 H 1 1.4730 0.03 . 2 . . . A 10 ILE HG12 . 19675 1 81 . 1 1 10 10 ILE HG13 H 1 1.1910 0.03 . 2 . . . A 10 ILE HG13 . 19675 1 82 . 1 1 10 10 ILE HG21 H 1 0.9000 0.03 . 1 . . . A 10 ILE HG21 . 19675 1 83 . 1 1 10 10 ILE HG22 H 1 0.9000 0.03 . 1 . . . A 10 ILE HG22 . 19675 1 84 . 1 1 10 10 ILE HG23 H 1 0.9000 0.03 . 1 . . . A 10 ILE HG23 . 19675 1 85 . 1 1 10 10 ILE HD11 H 1 0.8530 0.03 . 1 . . . A 10 ILE HD11 . 19675 1 86 . 1 1 10 10 ILE HD12 H 1 0.8530 0.03 . 1 . . . A 10 ILE HD12 . 19675 1 87 . 1 1 10 10 ILE HD13 H 1 0.8530 0.03 . 1 . . . A 10 ILE HD13 . 19675 1 88 . 1 1 10 10 ILE CA C 13 61.1840 0.10 . 1 . . . A 10 ILE CA . 19675 1 89 . 1 1 10 10 ILE CB C 13 38.7070 0.10 . 1 . . . A 10 ILE CB . 19675 1 90 . 1 1 10 10 ILE CG1 C 13 27.3590 0.10 . 1 . . . A 10 ILE CG1 . 19675 1 91 . 1 1 10 10 ILE CG2 C 13 17.5720 0.10 . 1 . . . A 10 ILE CG2 . 19675 1 92 . 1 1 10 10 ILE CD1 C 13 12.8640 0.10 . 1 . . . A 10 ILE CD1 . 19675 1 93 . 1 1 11 11 SER H H 1 8.2740 0.03 . 1 . . . A 11 SER H . 19675 1 94 . 1 1 11 11 SER HA H 1 4.4150 0.03 . 1 . . . A 11 SER HA . 19675 1 95 . 1 1 11 11 SER HB2 H 1 3.8270 0.03 . 2 . . . A 11 SER HB2 . 19675 1 96 . 1 1 11 11 SER CA C 13 63.2660 0.10 . 1 . . . A 11 SER CA . 19675 1 97 . 1 1 11 11 SER CB C 13 64.0960 0.10 . 1 . . . A 11 SER CB . 19675 1 98 . 1 1 11 11 SER N N 15 120.6330 0.10 . 1 . . . A 11 SER N . 19675 1 99 . 1 1 12 12 ASN H H 1 8.2580 0.03 . 1 . . . A 12 ASN H . 19675 1 100 . 1 1 12 12 ASN HA H 1 4.6390 0.03 . 1 . . . A 12 ASN HA . 19675 1 101 . 1 1 12 12 ASN HB2 H 1 2.7850 0.03 . 2 . . . A 12 ASN HB2 . 19675 1 102 . 1 1 12 12 ASN HB3 H 1 2.8750 0.03 . 2 . . . A 12 ASN HB3 . 19675 1 103 . 1 1 12 12 ASN HD21 H 1 7.6000 0.03 . 2 . . . A 12 ASN HD21 . 19675 1 104 . 1 1 12 12 ASN HD22 H 1 6.9040 0.03 . 2 . . . A 12 ASN HD22 . 19675 1 105 . 1 1 12 12 ASN CA C 13 53.1650 0.10 . 1 . . . A 12 ASN CA . 19675 1 106 . 1 1 12 12 ASN CB C 13 39.0080 0.10 . 1 . . . A 12 ASN CB . 19675 1 107 . 1 1 12 12 ASN N N 15 123.3210 0.10 . 1 . . . A 12 ASN N . 19675 1 108 . 1 1 12 12 ASN ND2 N 15 113.1660 0.10 . 1 . . . A 12 ASN ND2 . 19675 1 stop_ save_