data_25134 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25134 _Entry.Title ; H, N, Calpha assignments of AMA1-bound R1 peptide at pH 7 and 313k ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-08-07 _Entry.Accession_date 2014-08-07 _Entry.Last_release_date 2014-08-07 _Entry.Original_release_date 2014-08-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _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 'Backbone assignment of R1 peptide bound to malarial protein Apical Membrane Antigen 1 (AMA1)' _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 Geqing Wang . . . . 25134 2 Christopher MacRaild . A. . . 25134 3 Biswaranjan Mohanty . . . . 25134 4 Mehdi Mobli . . . . 25134 5 Raymond Norton . S. . . 25134 6 Martin Scanlon . J. . . 25134 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Monash Institute of Pharmaceutical Science' . 25134 2 . 'Center for Advanced Imaging, University of Queensland' . 25134 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25134 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 15 25134 '15N chemical shifts' 12 25134 '1H chemical shifts' 12 25134 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 1 . . 2019-07-11 . original BMRB . 25134 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 19864 'R1 peptide' 25134 stop_ save_ ############### # Citations # ############### save_Citation_1 _Citation.Sf_category citations _Citation.Sf_framecode Citation_1 _Citation.Entry_ID 25134 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 30653832 _Citation.Full_citation . _Citation.Title ; Identification of the Binding Site of Apical Membrane Antigen 1 (AMA1) Inhibitors Using a Paramagnetic Probe ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev ChemMedChem _Citation.Journal_name_full ChemMedChem _Citation.Journal_volume 14 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1860-7187 _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 603 _Citation.Page_last 612 _Citation.Year 2019 _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 Mansura Akter M. . . . 25134 1 2 Nyssa Drinkwater N. . . . 25134 1 3 Shane Devine S. M. . . 25134 1 4 Simon Drew S. C. . . 25134 1 5 Bankala Krishnarjuna B. . . . 25134 1 6 Cael Debono C. O. . . 25134 1 7 Geqing Wang G. . . . 25134 1 8 Martin Scanlon M. J. . . 25134 1 9 Peter Scammells P. J. . . 25134 1 10 Sheena McGowan S. . . . 25134 1 11 Christopher MacRaild C. A. . . 25134 1 12 Raymond Norton R. S. . . 25134 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25134 _Assembly.ID 1 _Assembly.Name AMA1-R1 _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 'R1 peptide' 1 $R1_peptide A . yes native no no . . . 25134 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_R1_peptide _Entity.Sf_category entity _Entity.Sf_framecode R1_peptide _Entity.Entry_ID 25134 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name R1_peptide _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 ; VFAEFLPLFSKFGSRMHILK ; _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 20 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _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 . _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 VAL . 25134 1 2 2 PHE . 25134 1 3 3 ALA . 25134 1 4 4 GLU . 25134 1 5 5 PHE . 25134 1 6 6 LEU . 25134 1 7 7 PRO . 25134 1 8 8 LEU . 25134 1 9 9 PHE . 25134 1 10 10 SER . 25134 1 11 11 LYS . 25134 1 12 12 PHE . 25134 1 13 13 GLY . 25134 1 14 14 SER . 25134 1 15 15 ARG . 25134 1 16 16 MET . 25134 1 17 17 HIS . 25134 1 18 18 ILE . 25134 1 19 19 LEU . 25134 1 20 20 LYS . 25134 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 . VAL 1 1 25134 1 . PHE 2 2 25134 1 . ALA 3 3 25134 1 . GLU 4 4 25134 1 . PHE 5 5 25134 1 . LEU 6 6 25134 1 . PRO 7 7 25134 1 . LEU 8 8 25134 1 . PHE 9 9 25134 1 . SER 10 10 25134 1 . LYS 11 11 25134 1 . PHE 12 12 25134 1 . GLY 13 13 25134 1 . SER 14 14 25134 1 . ARG 15 15 25134 1 . MET 16 16 25134 1 . HIS 17 17 25134 1 . ILE 18 18 25134 1 . LEU 19 19 25134 1 . LYS 20 20 25134 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 25134 _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 $R1_peptide . 562 plasmid . 'Escherichia coli' 'E. coli' . . Bacteria . Escherichia coli . . . . . . . . . . . . . 25134 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 25134 _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 $R1_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . pET32a . . . 25134 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25134 _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 'R1 peptide' '[U-95% 13C; U-90% 15N; U-72% 2H]' . . 1 $R1_peptide . . 0.3 . . mM . . . . 25134 1 2 AMA1 '[U-72% 2H]' . . . . . . 0.32 . . mM . . . . 25134 1 3 'sodium phosphate' 'natural abundance' . . . . . . 20 . . mM . . . . 25134 1 4 'sodium azide' 'natural abundance' . . . . . . 0.01 . . '% w/v' . . . . 25134 1 5 'Roche protease inhibitor cocktail' 'natural abundance' . . . . . . 0.2 . . '% w/v' . . . . 25134 1 6 Arginine 'natural abundance' . . . . . . 50 . . mM . . . . 25134 1 7 'Glutamic acid' 'natural abundance' . . . . . . 50 . . mM . . . . 25134 1 8 D2O 'natural abundance' . . . . . . 5 . . '% v/v' . . . . 25134 1 9 H2O 'natural abundance' . . . . . . 90 . . % . . . . 25134 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 25134 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID 'ionic strength' 0.02 . M 25134 1 pH 7.0 . pH 25134 1 pressure 1 . atm 25134 1 temperature 313 . K 25134 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 25134 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 25134 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 25134 1 processing 25134 1 stop_ save_ save_CARA _Software.Sf_category software _Software.Sf_framecode CARA _Software.Entry_ID 25134 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 25134 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25134 2 'data analysis' 25134 2 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 25134 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details 'University of Queensland' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 900 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 25134 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'Monash Institute of Pharmaceutical Science' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 25134 _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 . 900 'University of Queensland' . . 25134 1 2 spectrometer_2 Bruker Avance . 600 'Monash Institute of Pharmaceutical Science' . . 25134 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 25134 _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 . . . . . . . . . . . . . . . . 25134 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25134 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 25134 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 25134 _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 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 25134 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 25134 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 25134 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 25134 _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' . . . 25134 1 2 '3D HNCA' . . . 25134 1 3 '3D HN(CO)CA' . . . 25134 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 2 2 PHE CA C 13 56.893 0.000 . . . . . . . 2 PHE CA . 25134 1 2 . 1 1 3 3 ALA H H 1 8.266 0.000 . . . . . . . 3 ALA H . 25134 1 3 . 1 1 3 3 ALA CA C 13 51.059 0.000 . . . . . . . 3 ALA CA . 25134 1 4 . 1 1 3 3 ALA N N 15 124.491 0.000 . . . . . . . 3 ALA N . 25134 1 5 . 1 1 4 4 GLU H H 1 8.733 0.000 . . . . . . . 4 GLU H . 25134 1 6 . 1 1 4 4 GLU CA C 13 57.708 0.000 . . . . . . . 4 GLU CA . 25134 1 7 . 1 1 4 4 GLU N N 15 118.832 0.000 . . . . . . . 4 GLU N . 25134 1 8 . 1 1 5 5 PHE CA C 13 56.492 0.000 . . . . . . . 5 PHE CA . 25134 1 9 . 1 1 6 6 LEU H H 1 8.699 0.000 . . . . . . . 6 LEU H . 25134 1 10 . 1 1 6 6 LEU CA C 13 52.794 0.000 . . . . . . . 6 LEU CA . 25134 1 11 . 1 1 6 6 LEU N N 15 125.811 0.000 . . . . . . . 6 LEU N . 25134 1 12 . 1 1 7 7 PRO CA C 13 62.009 0.000 . . . . . . . 7 PRO CA . 25134 1 13 . 1 1 8 8 LEU H H 1 8.115 0.000 . . . . . . . 8 LEU H . 25134 1 14 . 1 1 8 8 LEU CA C 13 54.096 0.000 . . . . . . . 8 LEU CA . 25134 1 15 . 1 1 8 8 LEU N N 15 123.076 0.000 . . . . . . . 8 LEU N . 25134 1 16 . 1 1 9 9 PHE H H 1 7.492 0.000 . . . . . . . 9 PHE H . 25134 1 17 . 1 1 9 9 PHE N N 15 128.328 0.000 . . . . . . . 9 PHE N . 25134 1 18 . 1 1 12 12 PHE H H 1 8.077 0.000 . . . . . . . 12 PHE H . 25134 1 19 . 1 1 12 12 PHE CA C 13 56.605 0.000 . . . . . . . 12 PHE CA . 25134 1 20 . 1 1 12 12 PHE N N 15 116.906 0.000 . . . . . . . 12 PHE N . 25134 1 21 . 1 1 13 13 GLY H H 1 8.599 0.000 . . . . . . . 13 GLY H . 25134 1 22 . 1 1 13 13 GLY CA C 13 43.141 0.000 . . . . . . . 13 GLY CA . 25134 1 23 . 1 1 13 13 GLY N N 15 107.890 0.000 . . . . . . . 13 GLY N . 25134 1 24 . 1 1 15 15 ARG CA C 13 55.281 0.000 . . . . . . . 15 ARG CA . 25134 1 25 . 1 1 16 16 MET H H 1 9.359 0.000 . . . . . . . 16 MET H . 25134 1 26 . 1 1 16 16 MET CA C 13 58.769 0.000 . . . . . . . 16 MET CA . 25134 1 27 . 1 1 16 16 MET N N 15 127.824 0.000 . . . . . . . 16 MET N . 25134 1 28 . 1 1 17 17 HIS H H 1 8.757 0.000 . . . . . . . 17 HIS H . 25134 1 29 . 1 1 17 17 HIS CA C 13 55.241 0.000 . . . . . . . 17 HIS CA . 25134 1 30 . 1 1 17 17 HIS N N 15 118.400 0.000 . . . . . . . 17 HIS N . 25134 1 31 . 1 1 18 18 ILE H H 1 8.051 0.000 . . . . . . . 18 ILE H . 25134 1 32 . 1 1 18 18 ILE CA C 13 60.652 0.000 . . . . . . . 18 ILE CA . 25134 1 33 . 1 1 18 18 ILE N N 15 122.626 0.000 . . . . . . . 18 ILE N . 25134 1 34 . 1 1 19 19 LEU H H 1 8.199 0.000 . . . . . . . 19 LEU H . 25134 1 35 . 1 1 19 19 LEU CA C 13 54.727 0.000 . . . . . . . 19 LEU CA . 25134 1 36 . 1 1 19 19 LEU N N 15 126.771 0.000 . . . . . . . 19 LEU N . 25134 1 37 . 1 1 20 20 LYS H H 1 7.791 0.000 . . . . . . . 20 LYS H . 25134 1 38 . 1 1 20 20 LYS CA C 13 57.380 0.000 . . . . . . . 20 LYS CA . 25134 1 39 . 1 1 20 20 LYS N N 15 127.634 0.000 . . . . . . . 20 LYS N . 25134 1 stop_ save_