data_15799 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15799 _Entry.Title ; HIV-1 Gag p6 C-terminal ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-06-09 _Entry.Accession_date 2008-06-09 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _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 Gilmar Salgado . F.J. . 15799 2 Serge Bouaziz . . . 15799 3 Rodrigue Marquante . . . 15799 4 Alexander Vogel . . . 15799 5 Isabel Alves . . . 15799 6 Nelly Morellet . . . 15799 7 Scott Feller . . . 15799 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15799 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 146 15799 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 . . 2010-06-02 2008-06-09 update BMRB 'edit assembly name' 15799 1 . . 2009-04-02 2008-06-09 original author 'original release' 15799 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15799 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19254034 _Citation.Full_citation . _Citation.Title 'Structural Studies of HIV-1 Gag p6ct and Its Interaction with Vpr Determined by Solution Nuclear Magnetic Resonance' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Biochemistry _Citation.Journal_name_full . _Citation.Journal_volume 48 _Citation.Journal_issue 11 _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 2355 _Citation.Page_last 2367 _Citation.Year 2009 _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 Gilmar Salgado . F. . 15799 1 2 Rodrigue Marquante . . . 15799 1 3 Alexander Vogel . . . 15799 1 4 Isabel Alves . D. . 15799 1 5 Scott Feller . E. . 15799 1 6 Nelly Morellet . . . 15799 1 7 Serge Bouaziz . . . 15799 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID DPC 15799 1 'HIV-1 Gag p6' 15799 1 'Molecular Dynamics' 15799 1 NMR 15799 1 'protein-protein interaction' 15799 1 Vpr 15799 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15799 _Assembly.ID 1 _Assembly.Name HIV-1_Gag_p6ct _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 HIV-1_Gag_p6ct 1 $HIV-1_Gag_p6ct A . yes native no no . . . 15799 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_HIV-1_Gag_p6ct _Entity.Sf_category entity _Entity.Sf_framecode HIV-1_Gag_p6ct _Entity.Entry_ID 15799 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name HIV-1_Gag_p6ct _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 ; DKELYPLASLRSLFGSDPSS Q ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details ; First amino acid: Asp 32 from HIV-1 Gag p6 plypeptide ; _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 21 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment ; HIV-1 Gag p6 C-terminus (p6ct) ; _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2312.555 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 1 no BMRB 15957 . HIV-1_p6_C-terminal . . . . . 100.00 21 100.00 100.00 3.31e-04 . . . . 15799 1 2 no PDB 2C55 . "Solution Structure Of The Human Immunodeficiency Virus Type 1 P6 Protein" . . . . . 100.00 52 100.00 100.00 2.45e-04 . . . . 15799 1 3 no DBJ BAF34641 . "gag polyprotein [HIV-1 vector pNL-DT5R]" . . . . . 100.00 498 100.00 100.00 1.07e-03 . . . . 15799 1 4 no DBJ BAO09775 . "gag protein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 9.81e-04 . . . . 15799 1 5 no DBJ BAO09817 . "gag protein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 9.35e-04 . . . . 15799 1 6 no DBJ BAO09912 . "gag protein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 1.32e-03 . . . . 15799 1 7 no DBJ BAO09940 . "gag protein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 1.01e-03 . . . . 15799 1 8 no EMBL CBI61180 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 85.71 497 100.00 100.00 4.82e-02 . . . . 15799 1 9 no EMBL CBI61181 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 85.71 497 100.00 100.00 4.55e-02 . . . . 15799 1 10 no EMBL CBI61182 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 85.71 497 100.00 100.00 4.51e-02 . . . . 15799 1 11 no EMBL CBI61183 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 85.71 497 100.00 100.00 4.64e-02 . . . . 15799 1 12 no EMBL CBI61184 . "gag polyprotein [HIV-1 M:B 2003_KC005]" . . . . . 85.71 497 100.00 100.00 4.68e-02 . . . . 15799 1 13 no GB AAA44987 . "gag polyprotein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 8.49e-04 . . . . 15799 1 14 no GB AAB04036 . "gag [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 9.81e-04 . . . . 15799 1 15 no GB AAB60571 . "Gag polyprotein precursor [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 8.41e-04 . . . . 15799 1 16 no GB AAC28445 . "gag protein [Human immunodeficiency virus 1]" . . . . . 100.00 500 100.00 100.00 8.66e-04 . . . . 15799 1 17 no GB AAG28735 . "gag protein [synthetic construct]" . . . . . 100.00 500 100.00 100.00 9.90e-04 . . . . 15799 1 18 no SP P12493 . "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " . . . . . 100.00 500 100.00 100.00 8.49e-04 . . . . 15799 1 19 no SP P35962 . "RecName: Full=Gag polyprotein; AltName: Full=Pr55Gag; Contains: RecName: Full=Matrix protein p17; Short=MA; Contains: RecName: " . . . . . 100.00 500 100.00 100.00 9.90e-04 . . . . 15799 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 32 ASP . 15799 1 2 33 LYS . 15799 1 3 34 GLU . 15799 1 4 35 LEU . 15799 1 5 36 TYR . 15799 1 6 37 PRO . 15799 1 7 38 LEU . 15799 1 8 39 ALA . 15799 1 9 40 SER . 15799 1 10 41 LEU . 15799 1 11 42 ARG . 15799 1 12 43 SER . 15799 1 13 44 LEU . 15799 1 14 45 PHE . 15799 1 15 46 GLY . 15799 1 16 47 SER . 15799 1 17 48 ASP . 15799 1 18 49 PRO . 15799 1 19 50 SER . 15799 1 20 51 SER . 15799 1 21 52 GLN . 15799 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 . ASP 1 1 15799 1 . LYS 2 2 15799 1 . GLU 3 3 15799 1 . LEU 4 4 15799 1 . TYR 5 5 15799 1 . PRO 6 6 15799 1 . LEU 7 7 15799 1 . ALA 8 8 15799 1 . SER 9 9 15799 1 . LEU 10 10 15799 1 . ARG 11 11 15799 1 . SER 12 12 15799 1 . LEU 13 13 15799 1 . PHE 14 14 15799 1 . GLY 15 15 15799 1 . SER 16 16 15799 1 . ASP 17 17 15799 1 . PRO 18 18 15799 1 . SER 19 19 15799 1 . SER 20 20 15799 1 . GLN 21 21 15799 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 15799 _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 $HIV-1_Gag_p6ct . . virus . HIV . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15799 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 15799 _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 $HIV-1_Gag_p6ct . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15799 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15799 _Sample.ID 1 _Sample.Type micelle _Sample.Sub_type . _Sample.Details ; 1 mM polypeptide 100 mM dodecylphosphocoline (DPC-d38) 30 mM NaCl pH 3.4 ; _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'HIV-1 Gag p6ct' 'natural abundance' . . 1 $HIV-1_Gag_p6ct . . 1 . . mM . . . . 15799 1 2 dodecylphosphocoline . . . . . . . 100 . . mM . . . . 15799 1 3 NaCl . . . . . . . 30 . . mM . . . . 15799 1 4 H2O 'natural abundance' . . . . . . 95 . . % . . . . 15799 1 5 D2O . . . . . . . 5 . . % . . . . 15799 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 15799 _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' 0.03 2 M 15799 1 pH 3.4 0.1 pH 15799 1 pressure 1 . atm 15799 1 temperature 296 1 K 15799 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15799 _Software.ID 1 _Software.Name SPARKY _Software.Version 3.114 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15799 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15799 1 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 15799 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _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 15799 _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 AMX . 600 . . . 15799 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 15799 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15799 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15799 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15799 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 15799 _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 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 15799 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 15799 _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-1H NOESY' . . . 15799 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 ASP HA H 1 4.345 . . 1 . . . . 32 D HA . 15799 1 2 . 1 1 1 1 ASP HB2 H 1 2.940 . . 2 . . . . 32 D HB2 . 15799 1 3 . 1 1 1 1 ASP HB3 H 1 2.890 . . 2 . . . . 32 D HB3 . 15799 1 4 . 1 1 2 2 LYS H H 1 8.943 . . 1 . . . . 33 K HN . 15799 1 5 . 1 1 2 2 LYS HA H 1 4.329 . . 1 . . . . 33 K HA . 15799 1 6 . 1 1 2 2 LYS HB2 H 1 1.852 . . . . . . . 33 K HB* . 15799 1 7 . 1 1 2 2 LYS HB3 H 1 1.852 . . . . . . . 33 K HB* . 15799 1 8 . 1 1 2 2 LYS HD2 H 1 1.741 . . . . . . . 33 K HD* . 15799 1 9 . 1 1 2 2 LYS HD3 H 1 1.741 . . . . . . . 33 K HD* . 15799 1 10 . 1 1 2 2 LYS HE2 H 1 3.037 . . . . . . . 33 K HE* . 15799 1 11 . 1 1 2 2 LYS HE3 H 1 3.037 . . . . . . . 33 K HE* . 15799 1 12 . 1 1 2 2 LYS HG2 H 1 1.494 . . . . . . . 33 K HG* . 15799 1 13 . 1 1 2 2 LYS HG3 H 1 1.494 . . . . . . . 33 K HG* . 15799 1 14 . 1 1 2 2 LYS HZ1 H 1 7.724 . . . . . . . 33 K HZ* . 15799 1 15 . 1 1 2 2 LYS HZ2 H 1 7.724 . . . . . . . 33 K HZ* . 15799 1 16 . 1 1 2 2 LYS HZ3 H 1 7.724 . . . . . . . 33 K HZ* . 15799 1 17 . 1 1 3 3 GLU H H 1 8.549 . . 1 . . . . 34 E HN . 15799 1 18 . 1 1 3 3 GLU HA H 1 4.352 . . 1 . . . . 34 E HA . 15799 1 19 . 1 1 3 3 GLU HB2 H 1 2.043 . . . . . . . 34 E HB* . 15799 1 20 . 1 1 3 3 GLU HB3 H 1 2.043 . . . . . . . 34 E HB* . 15799 1 21 . 1 1 3 3 GLU HG2 H 1 2.438 . . . . . . . 34 E HG* . 15799 1 22 . 1 1 3 3 GLU HG3 H 1 2.438 . . . . . . . 34 E HG* . 15799 1 23 . 1 1 4 4 LEU H H 1 8.406 . . 1 . . . . 35 L HN . 15799 1 24 . 1 1 4 4 LEU HA H 1 4.188 . . 1 . . . . 35 L HA . 15799 1 25 . 1 1 4 4 LEU HB2 H 1 1.643 . . . . . . . 35 L HB* . 15799 1 26 . 1 1 4 4 LEU HB3 H 1 1.643 . . . . . . . 35 L HB* . 15799 1 27 . 1 1 4 4 LEU HD11 H 1 0.985 . . . . . . . 35 L HD1* . 15799 1 28 . 1 1 4 4 LEU HD12 H 1 0.985 . . . . . . . 35 L HD1* . 15799 1 29 . 1 1 4 4 LEU HD13 H 1 0.985 . . . . . . . 35 L HD1* . 15799 1 30 . 1 1 4 4 LEU HD21 H 1 0.912 . . . . . . . 35 L HD2* . 15799 1 31 . 1 1 4 4 LEU HD22 H 1 0.912 . . . . . . . 35 L HD2* . 15799 1 32 . 1 1 4 4 LEU HD23 H 1 0.912 . . . . . . . 35 L HD2* . 15799 1 33 . 1 1 4 4 LEU HG H 1 1.493 . . 1 . . . . 35 L HG . 15799 1 34 . 1 1 5 5 TYR H H 1 8.151 . . 1 . . . . 36 Y HN . 15799 1 35 . 1 1 5 5 TYR HA H 1 4.828 . . 1 . . . . 36 Y HA . 15799 1 36 . 1 1 5 5 TYR HB2 H 1 3.099 . . 2 . . . . 36 Y HB2 . 15799 1 37 . 1 1 5 5 TYR HB3 H 1 3.010 . . 2 . . . . 36 Y HB3 . 15799 1 38 . 1 1 5 5 TYR HD1 H 1 7.171 . . . . . . . 36 Y HD* . 15799 1 39 . 1 1 5 5 TYR HD2 H 1 7.171 . . . . . . . 36 Y HD* . 15799 1 40 . 1 1 5 5 TYR HE1 H 1 6.856 . . . . . . . 36 Y HE* . 15799 1 41 . 1 1 5 5 TYR HE2 H 1 6.856 . . . . . . . 36 Y HE* . 15799 1 42 . 1 1 6 6 PRO HA H 1 4.579 . . 1 . . . . 37 P HA . 15799 1 43 . 1 1 6 6 PRO HB2 H 1 2.295 . . . . . . . 37 P HB* . 15799 1 44 . 1 1 6 6 PRO HB3 H 1 2.295 . . . . . . . 37 P HB* . 15799 1 45 . 1 1 6 6 PRO HD2 H 1 3.834 . . 2 . . . . 37 P HD2 . 15799 1 46 . 1 1 6 6 PRO HD3 H 1 3.686 . . 2 . . . . 37 P HD3 . 15799 1 47 . 1 1 6 6 PRO HG2 H 1 2.067 . . . . . . . 37 P HG* . 15799 1 48 . 1 1 6 6 PRO HG3 H 1 2.067 . . . . . . . 37 P HG* . 15799 1 49 . 1 1 7 7 LEU H H 1 8.456 . . 1 . . . . 38 L HN . 15799 1 50 . 1 1 7 7 LEU HA H 1 4.185 . . 1 . . . . 38 L HA . 15799 1 51 . 1 1 7 7 LEU HB2 H 1 1.885 . . . . . . . 38 L HB1 . 15799 1 52 . 1 1 7 7 LEU HB3 H 1 1.835 . . 2 . . . . 38 L HB2 . 15799 1 53 . 1 1 7 7 LEU HD11 H 1 1.067 . . . . . . . 38 L HD1* . 15799 1 54 . 1 1 7 7 LEU HD12 H 1 1.067 . . . . . . . 38 L HD1* . 15799 1 55 . 1 1 7 7 LEU HD13 H 1 1.067 . . . . . . . 38 L HD1* . 15799 1 56 . 1 1 7 7 LEU HD21 H 1 0.991 . . . . . . . 38 L HD2* . 15799 1 57 . 1 1 7 7 LEU HD22 H 1 0.991 . . . . . . . 38 L HD2* . 15799 1 58 . 1 1 7 7 LEU HD23 H 1 0.991 . . . . . . . 38 L HD2* . 15799 1 59 . 1 1 7 7 LEU HG H 1 1.740 . . 1 . . . . 38 L HG . 15799 1 60 . 1 1 8 8 ALA H H 1 8.489 . . 1 . . . . 39 A HN . 15799 1 61 . 1 1 8 8 ALA HA H 1 4.160 . . 1 . . . . 39 A HA . 15799 1 62 . 1 1 8 8 ALA HB1 H 1 1.548 . . 1 . . . . 39 A HB . 15799 1 63 . 1 1 8 8 ALA HB2 H 1 1.548 . . 1 . . . . 39 A HB . 15799 1 64 . 1 1 8 8 ALA HB3 H 1 1.548 . . 1 . . . . 39 A HB . 15799 1 65 . 1 1 9 9 SER H H 1 8.247 . . 1 . . . . 40 S HN . 15799 1 66 . 1 1 9 9 SER HA H 1 4.372 . . 1 . . . . 40 S HA . 15799 1 67 . 1 1 9 9 SER HB2 H 1 4.024 . . 2 . . . . 40 S HB2 . 15799 1 68 . 1 1 9 9 SER HB3 H 1 3.961 . . 2 . . . . 40 S HB3 . 15799 1 69 . 1 1 10 10 LEU H H 1 8.065 . . 1 . . . . 41 L HN . 15799 1 70 . 1 1 10 10 LEU HA H 1 4.204 . . 1 . . . . 41 L HA . 15799 1 71 . 1 1 10 10 LEU HB2 H 1 1.995 . . 2 . . . . 41 L HB2 . 15799 1 72 . 1 1 10 10 LEU HB3 H 1 1.918 . . 2 . . . . 41 L HB3 . 15799 1 73 . 1 1 10 10 LEU HD11 H 1 1.060 . . . . . . . 41 L HD1* . 15799 1 74 . 1 1 10 10 LEU HD12 H 1 1.060 . . . . . . . 41 L HD1* . 15799 1 75 . 1 1 10 10 LEU HD13 H 1 1.060 . . . . . . . 41 L HD1* . 15799 1 76 . 1 1 10 10 LEU HD21 H 1 0.989 . . . . . . . 41 L HD2* . 15799 1 77 . 1 1 10 10 LEU HD22 H 1 0.989 . . . . . . . 41 L HD2* . 15799 1 78 . 1 1 10 10 LEU HD23 H 1 0.989 . . . . . . . 41 L HD2* . 15799 1 79 . 1 1 10 10 LEU HG H 1 1.749 . . 1 . . . . 41 L HG . 15799 1 80 . 1 1 11 11 ARG H H 1 8.262 . . 1 . . . . 42 R HN . 15799 1 81 . 1 1 11 11 ARG HA H 1 4.046 . . 1 . . . . 42 R HA . 15799 1 82 . 1 1 11 11 ARG HB2 H 1 2.060 . . 2 . . . . 42 R HB2 . 15799 1 83 . 1 1 11 11 ARG HB3 H 1 1.970 . . 2 . . . . 42 R HB3 . 15799 1 84 . 1 1 11 11 ARG HD2 H 1 3.272 . . . . . . . 42 R HD* . 15799 1 85 . 1 1 11 11 ARG HD3 H 1 3.272 . . . . . . . 42 R HD* . 15799 1 86 . 1 1 11 11 ARG HE H 1 7.721 . . 1 . . . . 42 R HE . 15799 1 87 . 1 1 11 11 ARG HG2 H 1 1.747 . . 2 . . . . 42 R HG2 . 15799 1 88 . 1 1 11 11 ARG HG3 H 1 1.876 . . 2 . . . . 42 R HG3 . 15799 1 89 . 1 1 12 12 SER H H 1 7.948 . . 1 . . . . 43 S HN . 15799 1 90 . 1 1 12 12 SER HA H 1 4.388 . . 1 . . . . 43 S HA . 15799 1 91 . 1 1 12 12 SER HB2 H 1 4.051 . . . . . . . 43 S HB* . 15799 1 92 . 1 1 12 12 SER HB3 H 1 4.051 . . . . . . . 43 S HB* . 15799 1 93 . 1 1 13 13 LEU H H 1 7.713 . . 1 . . . . 44 L HN . 15799 1 94 . 1 1 13 13 LEU HA H 1 4.107 . . 1 . . . . 44 L HA . 15799 1 95 . 1 1 13 13 LEU HB2 H 1 1.689 . . . . . . . 44 L HB* . 15799 1 96 . 1 1 13 13 LEU HB3 H 1 1.689 . . . . . . . 44 L HB* . 15799 1 97 . 1 1 13 13 LEU HD11 H 1 0.921 . . . . . . . 44 L HD1* . 15799 1 98 . 1 1 13 13 LEU HD12 H 1 0.921 . . . . . . . 44 L HD1* . 15799 1 99 . 1 1 13 13 LEU HD13 H 1 0.921 . . . . . . . 44 L HD1* . 15799 1 100 . 1 1 13 13 LEU HD21 H 1 0.827 . . . . . . . 44 L HD2* . 15799 1 101 . 1 1 13 13 LEU HD22 H 1 0.827 . . . . . . . 44 L HD2* . 15799 1 102 . 1 1 13 13 LEU HD23 H 1 0.827 . . . . . . . 44 L HD2* . 15799 1 103 . 1 1 13 13 LEU HG H 1 1.292 . . 1 . . . . 44 L HG . 15799 1 104 . 1 1 14 14 PHE H H 1 7.731 . . 1 . . . . 45 F HN . 15799 1 105 . 1 1 14 14 PHE HA H 1 4.651 . . 1 . . . . 45 F HA . 15799 1 106 . 1 1 14 14 PHE HB2 H 1 3.415 . . 2 . . . . 45 F HB2 . 15799 1 107 . 1 1 14 14 PHE HB3 H 1 2.982 . . 2 . . . . 45 F HB3 . 15799 1 108 . 1 1 14 14 PHE HD1 H 1 7.422 . . . . . . . 45 F HD* . 15799 1 109 . 1 1 14 14 PHE HD2 H 1 7.422 . . . . . . . 45 F HD* . 15799 1 110 . 1 1 14 14 PHE HE1 H 1 7.259 . . . . . . . 45 F HE* . 15799 1 111 . 1 1 14 14 PHE HE2 H 1 7.259 . . . . . . . 45 F HE* . 15799 1 112 . 1 1 14 14 PHE HZ H 1 7.150 . . 1 . . . . 45 F HZ . 15799 1 113 . 1 1 15 15 GLY H H 1 8.067 . . 1 . . . . 46 G HN . 15799 1 114 . 1 1 15 15 GLY HA2 H 1 4.119 . . . . . . . 46 G HA* . 15799 1 115 . 1 1 15 15 GLY HA3 H 1 4.119 . . . . . . . 46 G HA* . 15799 1 116 . 1 1 16 16 SER H H 1 8.334 . . 1 . . . . 47 S HN . 15799 1 117 . 1 1 16 16 SER HA H 1 4.541 . . 1 . . . . 47 S HA . 15799 1 118 . 1 1 16 16 SER HB2 H 1 3.895 . . . . . . . 47 S HB* . 15799 1 119 . 1 1 16 16 SER HB3 H 1 3.895 . . . . . . . 47 S HB* . 15799 1 120 . 1 1 17 17 ASP H H 1 8.741 . . 1 . . . . 48 D HN . 15799 1 121 . 1 1 17 17 ASP HA H 1 5.002 . . 1 . . . . 48 D HA . 15799 1 122 . 1 1 17 17 ASP HB2 H 1 2.967 . . 2 . . . . 48 D HB2 . 15799 1 123 . 1 1 17 17 ASP HB3 H 1 2.736 . . 2 . . . . 48 D HB3 . 15799 1 124 . 1 1 18 18 PRO HA H 1 4.512 . . 1 . . . . 49 P HA . 15799 1 125 . 1 1 18 18 PRO HB2 H 1 2.365 . . . . . . . 49 P HB* . 15799 1 126 . 1 1 18 18 PRO HB3 H 1 2.365 . . . . . . . 49 P HB* . 15799 1 127 . 1 1 18 18 PRO HD2 H 1 3.893 . . 2 . . . . 49 P HD2 . 15799 1 128 . 1 1 18 18 PRO HD3 H 1 3.837 . . 2 . . . . 49 P HD3 . 15799 1 129 . 1 1 18 18 PRO HG2 H 1 2.061 . . . . . . . 49 P HG* . 15799 1 130 . 1 1 18 18 PRO HG3 H 1 2.061 . . . . . . . 49 P HG* . 15799 1 131 . 1 1 19 19 SER H H 1 8.483 . . 1 . . . . 50 S HN . 15799 1 132 . 1 1 19 19 SER HA H 1 4.499 . . 1 . . . . 50 S HA . 15799 1 133 . 1 1 19 19 SER HB2 H 1 3.961 . . . . . . . 50 S HB* . 15799 1 134 . 1 1 19 19 SER HB3 H 1 3.961 . . . . . . . 50 S HB* . 15799 1 135 . 1 1 20 20 SER H H 1 8.306 . . 1 . . . . 51 S HN . 15799 1 136 . 1 1 20 20 SER HA H 1 4.526 . . 1 . . . . 51 S HA . 15799 1 137 . 1 1 20 20 SER HB2 H 1 3.955 . . . . . . . 51 S HB* . 15799 1 138 . 1 1 20 20 SER HB3 H 1 3.955 . . . . . . . 51 S HB* . 15799 1 139 . 1 1 21 21 GLN H H 1 8.143 . . 1 . . . . 52 Q HN . 15799 1 140 . 1 1 21 21 GLN HA H 1 4.298 . . 1 . . . . 52 Q HA . 15799 1 141 . 1 1 21 21 GLN HB2 H 1 2.212 . . 2 . . . . 52 Q HB2 . 15799 1 142 . 1 1 21 21 GLN HB3 H 1 2.005 . . 2 . . . . 52 Q HB3 . 15799 1 143 . 1 1 21 21 GLN HE21 H 1 7.479 . . 2 . . . . 52 Q HE21 . 15799 1 144 . 1 1 21 21 GLN HE22 H 1 6.920 . . 2 . . . . 52 Q HE22 . 15799 1 145 . 1 1 21 21 GLN HG2 H 1 2.375 . . . . . . . 52 Q HG* . 15799 1 146 . 1 1 21 21 GLN HG3 H 1 2.375 . . . . . . . 52 Q HG* . 15799 1 stop_ save_