data_16495 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 16495 _Entry.Title ; Solution Structure of PYD peptide from ErbB2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-09-15 _Entry.Accession_date 2009-09-15 _Entry.Last_release_date 2012-08-03 _Entry.Original_release_date 2012-08-03 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.9.13 _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 Mikael Feracci . . . 16495 2 Cyril Pimentel . . . 16495 3 Francoise Guerlesquin . . . 16495 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' . 16495 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID EGFR . 16495 ErbB2 . 16495 NMR . 16495 phosphopeptide . 16495 'phosphorylated peptide' . 16495 phosphotyrosine . 16495 PYD . 16495 Solution . 16495 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 16495 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 100 16495 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 . . 2012-08-03 2009-09-15 original author . 16495 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 16495 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 21840311 _Citation.Full_citation . _Citation.Title 'MEMO associated with an ErbB2 receptor phosphopeptide reveals a new phosphotyrosine motif' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'FEBS Lett.' _Citation.Journal_name_full . _Citation.Journal_volume 585 _Citation.Journal_issue 17 _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 2688 _Citation.Page_last 2692 _Citation.Year 2011 _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 Mikael Feracci . . . 16495 1 2 Cyril Pimentel . . . 16495 1 3 Olivier Bornet . . . 16495 1 4 Philippe Roche . . . 16495 1 5 Daniele Salaun . . . 16495 1 6 Ali Badache . . . 16495 1 7 Francoise Guerlesquin . . . 16495 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 16495 _Assembly.ID 1 _Assembly.Name 'PYD peptide from ErbB2' _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 'PYD peptide from ErbB2' 1 $entity A . yes native no no . . . 16495 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 16495 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'PYD peptide from ErbB2' _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 SPAFDNLYYWDQDPPE _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 16 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all free' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 1957.035 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 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 DBJ BAG58195 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1240 100.00 100.00 4.65e-02 . . . . 16495 1 2 no DBJ BAG62073 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 979 100.00 100.00 1.28e-01 . . . . 16495 1 3 no DBJ BAJ17684 . "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog [synthetic construct]" . . . . . 100.00 1352 100.00 100.00 4.28e-02 . . . . 16495 1 4 no EMBL CAA27060 . "unnamed protein product [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 1 5 no GB AAA75493 . "HER2 receptor [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 3.93e-02 . . . . 16495 1 6 no GB AAC37531 . "c-erb B2/neu protein, partial [Homo sapiens]" . . . . . 100.00 165 100.00 100.00 6.92e-02 . . . . 16495 1 7 no GB AAI56756 . "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [synthetic const" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 1 8 no GB AAI67147 . "V-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 1 9 no GB AAO18082 . "v-erb-b2 erythroblastic leukemia viral oncogene homolog 2, neuro/glioblastoma derived oncogene homolog (avian) [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 3.93e-02 . . . . 16495 1 10 no PRF 1202345A . "gene c-erbB2" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 1 11 no REF NP_001005862 . "receptor tyrosine-protein kinase erbB-2 isoform b [Homo sapiens]" . . . . . 100.00 1225 100.00 100.00 4.64e-02 . . . . 16495 1 12 no REF NP_001276865 . "receptor tyrosine-protein kinase erbB-2 isoform c [Homo sapiens]" . . . . . 100.00 1240 100.00 100.00 4.83e-02 . . . . 16495 1 13 no REF NP_004439 . "receptor tyrosine-protein kinase erbB-2 isoform a precursor [Homo sapiens]" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 1 14 no REF XP_003315512 . "PREDICTED: LOW QUALITY PROTEIN: receptor tyrosine-protein kinase erbB-2 [Pan troglodytes]" . . . . . 100.00 1255 100.00 100.00 3.86e-02 . . . . 16495 1 15 no REF XP_003831500 . "PREDICTED: receptor tyrosine-protein kinase erbB-2 isoform X1 [Pan paniscus]" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 1 16 no SP P04626 . "RecName: Full=Receptor tyrosine-protein kinase erbB-2; AltName: Full=Metastatic lymph node gene 19 protein; Short=MLN 19; AltNa" . . . . . 100.00 1255 100.00 100.00 4.24e-02 . . . . 16495 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 . SER . 16495 1 2 . PRO . 16495 1 3 . ALA . 16495 1 4 . PHE . 16495 1 5 . ASP . 16495 1 6 . ASN . 16495 1 7 . LEU . 16495 1 8 . TYR . 16495 1 9 . TYR . 16495 1 10 . TRP . 16495 1 11 . ASP . 16495 1 12 . GLN . 16495 1 13 . ASP . 16495 1 14 . PRO . 16495 1 15 . PRO . 16495 1 16 . GLU . 16495 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 . SER 1 1 16495 1 . PRO 2 2 16495 1 . ALA 3 3 16495 1 . PHE 4 4 16495 1 . ASP 5 5 16495 1 . ASN 6 6 16495 1 . LEU 7 7 16495 1 . TYR 8 8 16495 1 . TYR 9 9 16495 1 . TRP 10 10 16495 1 . ASP 11 11 16495 1 . GLN 12 12 16495 1 . ASP 13 13 16495 1 . PRO 14 14 16495 1 . PRO 15 15 16495 1 . GLU 16 16 16495 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 16495 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . . . . . . . . . 16495 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 16495 _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' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 16495 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 16495 _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 . . 1 . . mM . . . . 16495 1 2 H2O 'natural abundance' . . . . . . 90 . . % . . . . 16495 1 3 D2O 'natural abundance' . . . . . . 10 . . % . . . . 16495 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 16495 _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 pH 3 . pH 16495 1 pressure 1 . atm 16495 1 temperature 290 . K 16495 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 16495 _Software.ID 1 _Software.Name CYANA _Software.Version 2.1 _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 16495 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 16495 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 16495 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 16495 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 16495 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 16495 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 16495 _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 . 600 . . . 16495 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 16495 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16495 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16495 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 16495 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 16495 _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 water protons . . . . ppm 4.7 internal direct 1.0 . . . . . . . . . 16495 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 16495 _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 3 '2D 1H-1H NOESY' . . . 16495 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 SER HA H 1 4.232 0.000 . . . . . . 1 SER HA . 16495 1 2 . 1 1 1 1 SER HB2 H 1 3.821 0.000 . . . . . . 1 SER HB . 16495 1 3 . 1 1 1 1 SER HB3 H 1 3.821 0.000 . . . . . . 1 SER HB . 16495 1 4 . 1 1 1 1 SER HG H 1 3.735 0.000 . . . . . . 1 SER HG . 16495 1 5 . 1 1 2 2 PRO HA H 1 4.203 0.000 . . . . . . 2 PRO HA . 16495 1 6 . 1 1 2 2 PRO HB2 H 1 2.036 0.000 . . . . . . 2 PRO HB2 . 16495 1 7 . 1 1 2 2 PRO HB3 H 1 1.552 0.000 . . . . . . 2 PRO HB3 . 16495 1 8 . 1 1 2 2 PRO HD2 H 1 3.520 0.000 . . . . . . 2 PRO HD2 . 16495 1 9 . 1 1 2 2 PRO HD3 H 1 3.407 0.000 . . . . . . 2 PRO HD3 . 16495 1 10 . 1 1 2 2 PRO HG2 H 1 1.787 0.000 . . . . . . 2 PRO HG2 . 16495 1 11 . 1 1 2 2 PRO HG3 H 1 1.717 0.000 . . . . . . 2 PRO HG3 . 16495 1 12 . 1 1 3 3 ALA H H 1 8.222 0.000 . . . . . . 3 ALA H . 16495 1 13 . 1 1 3 3 ALA HA H 1 4.005 0.000 . . . . . . 3 ALA HA . 16495 1 14 . 1 1 3 3 ALA HB1 H 1 1.087 0.000 . . . . . . 3 ALA HB . 16495 1 15 . 1 1 3 3 ALA HB2 H 1 1.087 0.000 . . . . . . 3 ALA HB . 16495 1 16 . 1 1 3 3 ALA HB3 H 1 1.087 0.000 . . . . . . 3 ALA HB . 16495 1 17 . 1 1 4 4 PHE H H 1 7.921 0.000 . . . . . . 4 PHE H . 16495 1 18 . 1 1 4 4 PHE HA H 1 4.366 0.000 . . . . . . 4 PHE HA . 16495 1 19 . 1 1 4 4 PHE HB2 H 1 2.938 0.000 . . . . . . 4 PHE HB2 . 16495 1 20 . 1 1 4 4 PHE HB3 H 1 2.788 0.000 . . . . . . 4 PHE HB3 . 16495 1 21 . 1 1 4 4 PHE HD1 H 1 7.017 0.000 . . . . . . 4 PHE HD . 16495 1 22 . 1 1 4 4 PHE HD2 H 1 7.017 0.000 . . . . . . 4 PHE HD . 16495 1 23 . 1 1 4 4 PHE HE1 H 1 7.119 0.000 . . . . . . 4 PHE HE . 16495 1 24 . 1 1 4 4 PHE HE2 H 1 7.119 0.000 . . . . . . 4 PHE HE . 16495 1 25 . 1 1 5 5 ASP H H 1 8.064 0.000 . . . . . . 5 ASP H . 16495 1 26 . 1 1 5 5 ASP HA H 1 4.338 0.000 . . . . . . 5 ASP HA . 16495 1 27 . 1 1 5 5 ASP HB2 H 1 2.428 0.000 . . . . . . 5 ASP HB . 16495 1 28 . 1 1 5 5 ASP HB3 H 1 2.428 0.000 . . . . . . 5 ASP HB . 16495 1 29 . 1 1 6 6 ASN H H 1 8.027 0.000 . . . . . . 6 ASN H . 16495 1 30 . 1 1 6 6 ASN HA H 1 4.381 0.000 . . . . . . 6 ASN HA . 16495 1 31 . 1 1 6 6 ASN HB2 H 1 2.565 0.000 . . . . . . 6 ASN HB2 . 16495 1 32 . 1 1 6 6 ASN HB3 H 1 2.516 0.000 . . . . . . 6 ASN HB3 . 16495 1 33 . 1 1 6 6 ASN HD21 H 1 7.394 0.000 . . . . . . 6 ASN HD2 . 16495 1 34 . 1 1 6 6 ASN HD22 H 1 7.394 0.000 . . . . . . 6 ASN HD2 . 16495 1 35 . 1 1 7 7 LEU H H 1 7.928 0.000 . . . . . . 7 LEU H . 16495 1 36 . 1 1 7 7 LEU HA H 1 3.984 0.000 . . . . . . 7 LEU HA . 16495 1 37 . 1 1 7 7 LEU HB2 H 1 1.271 0.000 . . . . . . 7 LEU HB2 . 16495 1 38 . 1 1 7 7 LEU HB3 H 1 1.134 0.000 . . . . . . 7 LEU HB3 . 16495 1 39 . 1 1 7 7 LEU HD11 H 1 0.664 0.000 . . . . . . 7 LEU HD1 . 16495 1 40 . 1 1 7 7 LEU HD12 H 1 0.664 0.000 . . . . . . 7 LEU HD1 . 16495 1 41 . 1 1 7 7 LEU HD13 H 1 0.664 0.000 . . . . . . 7 LEU HD1 . 16495 1 42 . 1 1 7 7 LEU HD21 H 1 0.580 0.000 . . . . . . 7 LEU HD2 . 16495 1 43 . 1 1 7 7 LEU HD22 H 1 0.580 0.000 . . . . . . 7 LEU HD2 . 16495 1 44 . 1 1 7 7 LEU HD23 H 1 0.580 0.000 . . . . . . 7 LEU HD2 . 16495 1 45 . 1 1 8 8 TYR H H 1 7.833 0.000 . . . . . . 8 TYR H . 16495 1 46 . 1 1 8 8 TYR HA H 1 4.218 0.000 . . . . . . 8 TYR HA . 16495 1 47 . 1 1 8 8 TYR HB2 H 1 2.537 0.000 . . . . . . 8 TYR HB . 16495 1 48 . 1 1 8 8 TYR HB3 H 1 2.537 0.000 . . . . . . 8 TYR HB . 16495 1 49 . 1 1 8 8 TYR HD1 H 1 6.562 0.000 . . . . . . 8 TYR HD . 16495 1 50 . 1 1 8 8 TYR HD2 H 1 6.562 0.000 . . . . . . 8 TYR HD . 16495 1 51 . 1 1 8 8 TYR HE1 H 1 6.762 0.000 . . . . . . 8 TYR HE . 16495 1 52 . 1 1 8 8 TYR HE2 H 1 6.762 0.000 . . . . . . 8 TYR HE . 16495 1 53 . 1 1 9 9 TYR H H 1 7.698 0.000 . . . . . . 9 TYR H . 16495 1 54 . 1 1 9 9 TYR HA H 1 4.220 0.000 . . . . . . 9 TYR HA . 16495 1 55 . 1 1 9 9 TYR HB2 H 1 2.674 0.000 . . . . . . 9 TYR HB . 16495 1 56 . 1 1 9 9 TYR HB3 H 1 2.674 0.000 . . . . . . 9 TYR HB . 16495 1 57 . 1 1 9 9 TYR HD1 H 1 6.823 0.000 . . . . . . 9 TYR HD . 16495 1 58 . 1 1 9 9 TYR HD2 H 1 6.823 0.000 . . . . . . 9 TYR HD . 16495 1 59 . 1 1 9 9 TYR HE1 H 1 6.869 0.000 . . . . . . 9 TYR HE . 16495 1 60 . 1 1 9 9 TYR HE2 H 1 6.869 0.000 . . . . . . 9 TYR HE . 16495 1 61 . 1 1 10 10 TRP H H 1 7.598 0.000 . . . . . . 10 TRP H . 16495 1 62 . 1 1 10 10 TRP HA H 1 4.403 0.000 . . . . . . 10 TRP HA . 16495 1 63 . 1 1 10 10 TRP HB2 H 1 3.091 0.000 . . . . . . 10 TRP HB2 . 16495 1 64 . 1 1 10 10 TRP HB3 H 1 2.998 0.000 . . . . . . 10 TRP HB3 . 16495 1 65 . 1 1 10 10 TRP HD1 H 1 7.368 0.000 . . . . . . 10 TRP HD1 . 16495 1 66 . 1 1 10 10 TRP HZ3 H 1 6.988 0.000 . . . . . . 10 TRP HZ3 . 16495 1 67 . 1 1 11 11 ASP H H 1 7.888 0.000 . . . . . . 11 ASP H . 16495 1 68 . 1 1 11 11 ASP HA H 1 4.314 0.000 . . . . . . 11 ASP HA . 16495 1 69 . 1 1 11 11 ASP HB2 H 1 2.287 0.000 . . . . . . 11 ASP HB . 16495 1 70 . 1 1 11 11 ASP HB3 H 1 2.287 0.000 . . . . . . 11 ASP HB . 16495 1 71 . 1 1 12 12 GLN H H 1 7.727 0.000 . . . . . . 12 GLN H . 16495 1 72 . 1 1 12 12 GLN HA H 1 4.050 0.000 . . . . . . 12 GLN HA . 16495 1 73 . 1 1 12 12 GLN HB2 H 1 1.871 0.000 . . . . . . 12 GLN HB2 . 16495 1 74 . 1 1 12 12 GLN HB3 H 1 1.655 0.000 . . . . . . 12 GLN HB3 . 16495 1 75 . 1 1 12 12 GLN HG2 H 1 2.033 0.000 . . . . . . 12 GLN HG . 16495 1 76 . 1 1 12 12 GLN HG3 H 1 2.033 0.000 . . . . . . 12 GLN HG . 16495 1 77 . 1 1 13 13 ASP H H 1 8.253 0.000 . . . . . . 13 ASP H . 16495 1 78 . 1 1 13 13 ASP HA H 1 4.650 0.000 . . . . . . 13 ASP HA . 16495 1 79 . 1 1 13 13 ASP HB2 H 1 2.491 0.000 . . . . . . 13 ASP HB2 . 16495 1 80 . 1 1 13 13 ASP HB3 H 1 2.287 0.000 . . . . . . 13 ASP HB3 . 16495 1 81 . 1 1 14 14 PRO HA H 1 4.421 0.000 . . . . . . 14 PRO HA . 16495 1 82 . 1 1 14 14 PRO HB2 H 1 2.098 0.000 . . . . . . 14 PRO HB2 . 16495 1 83 . 1 1 14 14 PRO HB3 H 1 1.702 0.000 . . . . . . 14 PRO HB3 . 16495 1 84 . 1 1 14 14 PRO HD2 H 1 3.573 0.000 . . . . . . 14 PRO HD2 . 16495 1 85 . 1 1 14 14 PRO HD3 H 1 3.432 0.000 . . . . . . 14 PRO HD3 . 16495 1 86 . 1 1 14 14 PRO HG2 H 1 1.836 0.000 . . . . . . 14 PRO HG2 . 16495 1 87 . 1 1 14 14 PRO HG3 H 1 1.791 0.000 . . . . . . 14 PRO HG3 . 16495 1 88 . 1 1 15 15 PRO HA H 1 4.422 0.000 . . . . . . 15 PRO HA . 16495 1 89 . 1 1 15 15 PRO HB2 H 1 2.081 0.000 . . . . . . 15 PRO HB . 16495 1 90 . 1 1 15 15 PRO HB3 H 1 2.081 0.000 . . . . . . 15 PRO HB . 16495 1 91 . 1 1 15 15 PRO HD2 H 1 3.578 0.000 . . . . . . 15 PRO HD2 . 16495 1 92 . 1 1 15 15 PRO HD3 H 1 3.439 0.000 . . . . . . 15 PRO HD3 . 16495 1 93 . 1 1 15 15 PRO HG2 H 1 1.708 0.000 . . . . . . 15 PRO HG . 16495 1 94 . 1 1 15 15 PRO HG3 H 1 1.708 0.000 . . . . . . 15 PRO HG . 16495 1 95 . 1 1 16 16 GLU H H 1 7.832 0.000 . . . . . . 16 GLU H . 16495 1 96 . 1 1 16 16 GLU HA H 1 3.889 0.000 . . . . . . 16 GLU HA . 16495 1 97 . 1 1 16 16 GLU HB2 H 1 1.835 0.000 . . . . . . 16 GLU HB2 . 16495 1 98 . 1 1 16 16 GLU HB3 H 1 1.686 0.000 . . . . . . 16 GLU HB3 . 16495 1 99 . 1 1 16 16 GLU HG2 H 1 2.038 0.000 . . . . . . 16 GLU HG . 16495 1 100 . 1 1 16 16 GLU HG3 H 1 2.038 0.000 . . . . . . 16 GLU HG . 16495 1 stop_ save_