data_51745 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 51745 _Entry.Title ; AbpSH3 100 mM NaCl ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2022-12-16 _Entry.Accession_date 2022-12-16 _Entry.Last_release_date 2022-12-16 _Entry.Original_release_date 2022-12-16 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.14.0 _Entry.NMR_STAR_dict_location . _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 'Yeast AbpSH3 with C-term his-tag in 10 mM Tris, pH 8.1, 100 mM NaCl' _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 Valeria Jaramillo-Martinez . . . 0000-0002-3653-1992 51745 2 Matthew Dominguez . J. . . 51745 3 Elliott Stollar . J. . . 51745 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 51745 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 68 51745 '1H chemical shifts' 68 51745 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 . . 2023-05-24 . original BMRB . 51745 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 51744 'AbpSH3 0 mM NaCl' 51745 BMRB 51746 'AbpSH3 800 mM NaCl' 51745 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 51745 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 36992534 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; How a highly acidic SH3 domain folds in the absence of its charged peptide target ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Protein Sci.' _Citation.Journal_name_full 'Protein Science' _Citation.Journal_volume 32 _Citation.Journal_issue 5 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1469-896X _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 e4635 _Citation.Page_last e4635 _Citation.Year 2023 _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 Valeria Jaramillo-Martinez V. . . . 51745 1 2 Matthew Dominguez M. J. . . 51745 1 3 Gemma Bell G. M. . . 51745 1 4 Megan Souness M. E. . . 51745 1 5 Anna Carhart A. H. . . 51745 1 6 'M Adriana' Cuibus M. A. . . 51745 1 7 Elahe Masoumzadeh E. . . . 51745 1 8 Benjamin Lantz B. J. . . 51745 1 9 Aaron Adkins A. J. . . 51745 1 10 Michael Latham M. P. . . 51745 1 11 'K Aurelia' Ball K. A. . . 51745 1 12 Elliott Stollar E. J. . . 51745 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 51745 _Assembly.ID 1 _Assembly.Name 'AbpSH3 (531-591)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands 0 _Assembly.Metal_ions 0 _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states no _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange no _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 AbpSH3 1 $entity_1 . . yes native no no . . . 51745 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 51745 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity_1 _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 ; MAPKENPWATAEYDYDAAED NELTFVENDKIINIEFVDDD WWLGELEKDGSKGLFPSNYV SLGNLEHHHHHH ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq ; Please start numbering as follows M-4 A-3 P-2 K-1 E0 N1 P2 W3 Please continue increasing by one for each residue. ; _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 72 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID 1 _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_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 yes UNP P15891 . 'Actin binding protein' . . . . . . . . . . . . . . 51745 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 -4 MET . 51745 1 2 -3 ALA . 51745 1 3 -2 PRO . 51745 1 4 -1 LYS . 51745 1 5 0 GLU . 51745 1 6 1 ASN . 51745 1 7 2 PRO . 51745 1 8 3 TRP . 51745 1 9 4 ALA . 51745 1 10 5 THR . 51745 1 11 6 ALA . 51745 1 12 7 GLU . 51745 1 13 8 TYR . 51745 1 14 9 ASP . 51745 1 15 10 TYR . 51745 1 16 11 ASP . 51745 1 17 12 ALA . 51745 1 18 13 ALA . 51745 1 19 14 GLU . 51745 1 20 15 ASP . 51745 1 21 16 ASN . 51745 1 22 17 GLU . 51745 1 23 18 LEU . 51745 1 24 19 THR . 51745 1 25 20 PHE . 51745 1 26 21 VAL . 51745 1 27 22 GLU . 51745 1 28 23 ASN . 51745 1 29 24 ASP . 51745 1 30 25 LYS . 51745 1 31 26 ILE . 51745 1 32 27 ILE . 51745 1 33 28 ASN . 51745 1 34 29 ILE . 51745 1 35 30 GLU . 51745 1 36 31 PHE . 51745 1 37 32 VAL . 51745 1 38 33 ASP . 51745 1 39 34 ASP . 51745 1 40 35 ASP . 51745 1 41 36 TRP . 51745 1 42 37 TRP . 51745 1 43 38 LEU . 51745 1 44 39 GLY . 51745 1 45 40 GLU . 51745 1 46 41 LEU . 51745 1 47 42 GLU . 51745 1 48 43 LYS . 51745 1 49 44 ASP . 51745 1 50 45 GLY . 51745 1 51 46 SER . 51745 1 52 47 LYS . 51745 1 53 48 GLY . 51745 1 54 49 LEU . 51745 1 55 50 PHE . 51745 1 56 51 PRO . 51745 1 57 52 SER . 51745 1 58 53 ASN . 51745 1 59 54 TYR . 51745 1 60 55 VAL . 51745 1 61 56 SER . 51745 1 62 57 LEU . 51745 1 63 58 GLY . 51745 1 64 59 ASN . 51745 1 65 60 LEU . 51745 1 66 61 GLU . 51745 1 67 62 HIS . 51745 1 68 63 HIS . 51745 1 69 64 HIS . 51745 1 70 65 HIS . 51745 1 71 66 HIS . 51745 1 72 67 HIS . 51745 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 . MET 1 1 51745 1 . ALA 2 2 51745 1 . PRO 3 3 51745 1 . LYS 4 4 51745 1 . GLU 5 5 51745 1 . ASN 6 6 51745 1 . PRO 7 7 51745 1 . TRP 8 8 51745 1 . ALA 9 9 51745 1 . THR 10 10 51745 1 . ALA 11 11 51745 1 . GLU 12 12 51745 1 . TYR 13 13 51745 1 . ASP 14 14 51745 1 . TYR 15 15 51745 1 . ASP 16 16 51745 1 . ALA 17 17 51745 1 . ALA 18 18 51745 1 . GLU 19 19 51745 1 . ASP 20 20 51745 1 . ASN 21 21 51745 1 . GLU 22 22 51745 1 . LEU 23 23 51745 1 . THR 24 24 51745 1 . PHE 25 25 51745 1 . VAL 26 26 51745 1 . GLU 27 27 51745 1 . ASN 28 28 51745 1 . ASP 29 29 51745 1 . LYS 30 30 51745 1 . ILE 31 31 51745 1 . ILE 32 32 51745 1 . ASN 33 33 51745 1 . ILE 34 34 51745 1 . GLU 35 35 51745 1 . PHE 36 36 51745 1 . VAL 37 37 51745 1 . ASP 38 38 51745 1 . ASP 39 39 51745 1 . ASP 40 40 51745 1 . TRP 41 41 51745 1 . TRP 42 42 51745 1 . LEU 43 43 51745 1 . GLY 44 44 51745 1 . GLU 45 45 51745 1 . LEU 46 46 51745 1 . GLU 47 47 51745 1 . LYS 48 48 51745 1 . ASP 49 49 51745 1 . GLY 50 50 51745 1 . SER 51 51 51745 1 . LYS 52 52 51745 1 . GLY 53 53 51745 1 . LEU 54 54 51745 1 . PHE 55 55 51745 1 . PRO 56 56 51745 1 . SER 57 57 51745 1 . ASN 58 58 51745 1 . TYR 59 59 51745 1 . VAL 60 60 51745 1 . SER 61 61 51745 1 . LEU 62 62 51745 1 . GLY 63 63 51745 1 . ASN 64 64 51745 1 . LEU 65 65 51745 1 . GLU 66 66 51745 1 . HIS 67 67 51745 1 . HIS 68 68 51745 1 . HIS 69 69 51745 1 . HIS 70 70 51745 1 . HIS 71 71 51745 1 . HIS 72 72 51745 1 stop_ save_ #################### # Natural source # #################### save_natural_source_1 _Entity_natural_src_list.Sf_category natural_source _Entity_natural_src_list.Sf_framecode natural_source_1 _Entity_natural_src_list.Entry_ID 51745 _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 $entity_1 . 4932 organism . 'Saccharomyces cerevisiae' "baker's yeast" . . Eukaryota Fungi Saccharomyces cerevisiae . . . . . . . . . . . . . 51745 1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source_1 _Entity_experimental_src_list.Sf_category experimental_source _Entity_experimental_src_list.Sf_framecode experimental_source_1 _Entity_experimental_src_list.Entry_ID 51745 _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 $entity_1 . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli 'BL21 gold' . . plasmid . . pET32b . . . 51745 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 51745 _Sample.ID 1 _Sample.Name 'AbpSH3 100mM NaCl' _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number 1 _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 'AbpSH3 (531-591)' [U-15N] . . 1 $entity_1 . . 1.1 0.2 2 mM . . . . 51745 1 2 TRIS 'natural abundance' . . . . . . 10 . . mM . . . . 51745 1 3 'sodium azide' 'natural abundance' . . . . . . 0.05 . . % . . . . 51745 1 4 D2O 'natural abundance' . . . . . . 10 . . % . . . . 51745 1 5 'sodium chloride' 'natural abundance' . . . . . . 100 . . mM . . . . 51745 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 51745 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'AbpSH3 100mM NaCl' _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' 0.1 . M 51745 1 pH 8.1 . pH 51745 1 pressure 1 . atm 51745 1 temperature 293.15 . K 51745 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 51745 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 51745 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 51745 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 51745 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 51745 _Software.ID 3 _Software.Type . _Software.Name VNMRj _Software.Version 4.2 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 51745 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 51745 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name 'Agilent DD2 600 MHz NMR Spectrometer' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Agilent _NMR_spectrometer.Model AM _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_experiment_list_1 _Experiment_list.Sf_category experiment_list _Experiment_list.Sf_framecode experiment_list_1 _Experiment_list.Entry_ID 51745 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NUS_flag _Experiment.Interleaved_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.Details _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 51745 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chem_shift_reference_1 _Chem_shift_reference.Entry_ID 51745 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 1H-15N _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 H 1 water protons . . . . ppm 4.754 internal direct 1 . . . . . 51745 1 N 15 water protons . . . . ppm 4.754 internal indirect 0.101 . . . . . 51745 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_chemical_shifts_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chemical_shifts_1 _Assigned_chem_shift_list.Entry_ID 51745 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'Abp-SH3 100mM' _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 $chem_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' . . . 51745 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $software_1 . . 51745 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_assembly_asym_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 4 4 LYS H H 1 8.578 0.00 . 1 . . . . . -1 LYS HN . 51745 1 2 . 1 . 1 4 4 LYS N N 15 123.145 0.00 . 1 . . . . . -1 LYS N . 51745 1 3 . 1 . 1 6 6 ASN H H 1 8.676 0.00 . 1 . . . . . 1 ASN HN . 51745 1 4 . 1 . 1 6 6 ASN N N 15 122.335 0.00 . 1 . . . . . 1 ASN N . 51745 1 5 . 1 . 1 8 8 TRP H H 1 7.644 0.00 . 1 . . . . . 3 TRP HN . 51745 1 6 . 1 . 1 8 8 TRP HE1 H 1 10.152 0.00 . 1 . . . . . 3 TRP HE1 . 51745 1 7 . 1 . 1 8 8 TRP N N 15 116.712 0.00 . 1 . . . . . 3 TRP N . 51745 1 8 . 1 . 1 8 8 TRP NE1 N 15 130.220 0.00 . 1 . . . . . 3 TRP NE1 . 51745 1 9 . 1 . 1 9 9 ALA H H 1 10.159 0.00 . 1 . . . . . 4 ALA HN . 51745 1 10 . 1 . 1 9 9 ALA N N 15 121.653 0.00 . 1 . . . . . 4 ALA N . 51745 1 11 . 1 . 1 10 10 THR H H 1 8.285 0.00 . 1 . . . . . 5 THR HN . 51745 1 12 . 1 . 1 10 10 THR N N 15 113.108 0.00 . 1 . . . . . 5 THR N . 51745 1 13 . 1 . 1 11 11 ALA H H 1 8.919 0.00 . 1 . . . . . 6 ALA HN . 51745 1 14 . 1 . 1 11 11 ALA N N 15 127.593 0.00 . 1 . . . . . 6 ALA N . 51745 1 15 . 1 . 1 12 12 GLU H H 1 9.408 0.00 . 1 . . . . . 7 GLU HN . 51745 1 16 . 1 . 1 12 12 GLU N N 15 125.589 0.00 . 1 . . . . . 7 GLU N . 51745 1 17 . 1 . 1 13 13 TYR H H 1 7.431 0.00 . 1 . . . . . 8 TYR HN . 51745 1 18 . 1 . 1 13 13 TYR N N 15 114.203 0.00 . 1 . . . . . 8 TYR N . 51745 1 19 . 1 . 1 14 14 ASP H H 1 8.497 0.00 . 1 . . . . . 9 ASP HN . 51745 1 20 . 1 . 1 14 14 ASP N N 15 118.773 0.00 . 1 . . . . . 9 ASP N . 51745 1 21 . 1 . 1 15 15 TYR H H 1 8.246 0.00 . 1 . . . . . 10 TYR HN . 51745 1 22 . 1 . 1 15 15 TYR N N 15 121.167 0.00 . 1 . . . . . 10 TYR N . 51745 1 23 . 1 . 1 16 16 ASP H H 1 7.196 0.00 . 1 . . . . . 11 ASP HN . 51745 1 24 . 1 . 1 16 16 ASP N N 15 126.402 0.00 . 1 . . . . . 11 ASP N . 51745 1 25 . 1 . 1 17 17 ALA H H 1 7.627 0.00 . 1 . . . . . 12 ALA HN . 51745 1 26 . 1 . 1 17 17 ALA N N 15 124.155 0.00 . 1 . . . . . 12 ALA N . 51745 1 27 . 1 . 1 18 18 ALA H H 1 9.098 0.00 . 1 . . . . . 13 ALA HN . 51745 1 28 . 1 . 1 18 18 ALA N N 15 126.288 0.00 . 1 . . . . . 13 ALA N . 51745 1 29 . 1 . 1 19 19 GLU H H 1 7.027 0.00 . 1 . . . . . 14 GLU HN . 51745 1 30 . 1 . 1 19 19 GLU N N 15 114.287 0.00 . 1 . . . . . 14 GLU N . 51745 1 31 . 1 . 1 20 20 ASP H H 1 9.029 0.00 . 1 . . . . . 15 ASP HN . 51745 1 32 . 1 . 1 20 20 ASP N N 15 120.079 0.00 . 1 . . . . . 15 ASP N . 51745 1 33 . 1 . 1 21 21 ASN H H 1 7.904 0.00 . 1 . . . . . 16 ASN HN . 51745 1 34 . 1 . 1 21 21 ASN HD21 H 1 6.973 0.00 . 2 . . . . . 16 ASN HD21 . 51745 1 35 . 1 . 1 21 21 ASN N N 15 114.507 0.00 . 1 . . . . . 16 ASN N . 51745 1 36 . 1 . 1 21 21 ASN ND2 N 15 109.550 0.00 . 1 . . . . . 16 ASN ND2 . 51745 1 37 . 1 . 1 22 22 GLU H H 1 7.541 0.00 . 1 . . . . . 17 GLU HN . 51745 1 38 . 1 . 1 22 22 GLU N N 15 118.885 0.00 . 1 . . . . . 17 GLU N . 51745 1 39 . 1 . 1 23 23 LEU H H 1 8.816 0.00 . 1 . . . . . 18 LEU HN . 51745 1 40 . 1 . 1 23 23 LEU N N 15 122.894 0.00 . 1 . . . . . 18 LEU N . 51745 1 41 . 1 . 1 24 24 THR H H 1 7.351 0.00 . 1 . . . . . 19 THR HN . 51745 1 42 . 1 . 1 24 24 THR N N 15 114.772 0.00 . 1 . . . . . 19 THR N . 51745 1 43 . 1 . 1 25 25 PHE H H 1 9.038 0.00 . 1 . . . . . 20 PHE HN . 51745 1 44 . 1 . 1 25 25 PHE N N 15 120.763 0.00 . 1 . . . . . 20 PHE N . 51745 1 45 . 1 . 1 26 26 VAL H H 1 9.244 0.00 . 1 . . . . . 21 VAL HN . 51745 1 46 . 1 . 1 26 26 VAL N N 15 116.942 0.00 . 1 . . . . . 21 VAL N . 51745 1 47 . 1 . 1 27 27 GLU H H 1 8.800 0.00 . 1 . . . . . 22 GLU HN . 51745 1 48 . 1 . 1 27 27 GLU N N 15 120.876 0.00 . 1 . . . . . 22 GLU N . 51745 1 49 . 1 . 1 28 28 ASN H H 1 8.923 0.00 . 1 . . . . . 23 ASN HN . 51745 1 50 . 1 . 1 28 28 ASN HD21 H 1 7.266 0.00 . 2 . . . . . 23 ASN HD21 . 51745 1 51 . 1 . 1 28 28 ASN N N 15 117.562 0.00 . 1 . . . . . 23 ASN N . 51745 1 52 . 1 . 1 28 28 ASN ND2 N 15 113.757 0.00 . 1 . . . . . 23 ASN ND2 . 51745 1 53 . 1 . 1 29 29 ASP H H 1 8.637 0.00 . 1 . . . . . 24 ASP HN . 51745 1 54 . 1 . 1 29 29 ASP N N 15 122.808 0.00 . 1 . . . . . 24 ASP N . 51745 1 55 . 1 . 1 30 30 LYS H H 1 8.176 0.00 . 1 . . . . . 25 LYS HN . 51745 1 56 . 1 . 1 30 30 LYS N N 15 120.378 0.00 . 1 . . . . . 25 LYS N . 51745 1 57 . 1 . 1 31 31 ILE H H 1 9.296 0.00 . 1 . . . . . 26 ILE HN . 51745 1 58 . 1 . 1 31 31 ILE N N 15 131.025 0.00 . 1 . . . . . 26 ILE N . 51745 1 59 . 1 . 1 32 32 ILE H H 1 9.846 0.00 . 1 . . . . . 27 ILE HN . 51745 1 60 . 1 . 1 32 32 ILE N N 15 119.281 0.00 . 1 . . . . . 27 ILE N . 51745 1 61 . 1 . 1 33 33 ASN H H 1 9.228 0.00 . 1 . . . . . 28 ASN HN . 51745 1 62 . 1 . 1 33 33 ASN HD21 H 1 7.297 0.00 . 2 . . . . . 28 ASN HD21 . 51745 1 63 . 1 . 1 33 33 ASN N N 15 115.897 0.00 . 1 . . . . . 28 ASN N . 51745 1 64 . 1 . 1 33 33 ASN ND2 N 15 115.530 0.00 . 1 . . . . . 28 ASN ND2 . 51745 1 65 . 1 . 1 34 34 ILE H H 1 7.910 0.00 . 1 . . . . . 29 ILE HN . 51745 1 66 . 1 . 1 34 34 ILE N N 15 116.590 0.00 . 1 . . . . . 29 ILE N . 51745 1 67 . 1 . 1 35 35 GLU H H 1 9.246 0.00 . 1 . . . . . 30 GLU HN . 51745 1 68 . 1 . 1 35 35 GLU N N 15 125.812 0.00 . 1 . . . . . 30 GLU N . 51745 1 69 . 1 . 1 36 36 PHE H H 1 8.538 0.00 . 1 . . . . . 31 PHE HN . 51745 1 70 . 1 . 1 36 36 PHE N N 15 126.590 0.00 . 1 . . . . . 31 PHE N . 51745 1 71 . 1 . 1 37 37 VAL H H 1 7.627 0.00 . 1 . . . . . 32 VAL HN . 51745 1 72 . 1 . 1 37 37 VAL N N 15 124.155 0.00 . 1 . . . . . 32 VAL N . 51745 1 73 . 1 . 1 38 38 ASP H H 1 8.639 0.00 . 1 . . . . . 33 ASP HN . 51745 1 74 . 1 . 1 38 38 ASP N N 15 118.945 0.00 . 1 . . . . . 33 ASP N . 51745 1 75 . 1 . 1 39 39 ASP H H 1 8.304 0.00 . 1 . . . . . 34 ASP HN . 51745 1 76 . 1 . 1 39 39 ASP N N 15 115.202 0.00 . 1 . . . . . 34 ASP N . 51745 1 77 . 1 . 1 40 40 ASP H H 1 8.789 0.00 . 1 . . . . . 35 ASP HN . 51745 1 78 . 1 . 1 40 40 ASP N N 15 117.671 0.00 . 1 . . . . . 35 ASP N . 51745 1 79 . 1 . 1 41 41 TRP H H 1 8.140 0.00 . 1 . . . . . 36 TRP HN . 51745 1 80 . 1 . 1 41 41 TRP HE1 H 1 9.988 0.00 . 1 . . . . . 36 TRP HE1 . 51745 1 81 . 1 . 1 41 41 TRP N N 15 123.232 0.00 . 1 . . . . . 36 TRP N . 51745 1 82 . 1 . 1 41 41 TRP NE1 N 15 128.442 0.00 . 1 . . . . . 36 TRP NE1 . 51745 1 83 . 1 . 1 42 42 TRP H H 1 8.287 0.00 . 1 . . . . . 37 TRP HN . 51745 1 84 . 1 . 1 42 42 TRP HE1 H 1 9.668 0.00 . 1 . . . . . 37 TRP HE1 . 51745 1 85 . 1 . 1 42 42 TRP N N 15 121.676 0.00 . 1 . . . . . 37 TRP N . 51745 1 86 . 1 . 1 42 42 TRP NE1 N 15 128.379 0.00 . 1 . . . . . 37 TRP NE1 . 51745 1 87 . 1 . 1 43 43 LEU H H 1 8.678 0.00 . 1 . . . . . 38 LEU HN . 51745 1 88 . 1 . 1 43 43 LEU N N 15 121.355 0.00 . 1 . . . . . 38 LEU N . 51745 1 89 . 1 . 1 44 44 GLY H H 1 8.766 0.00 . 1 . . . . . 39 GLY HN . 51745 1 90 . 1 . 1 44 44 GLY N N 15 109.245 0.00 . 1 . . . . . 39 GLY N . 51745 1 91 . 1 . 1 45 45 GLU H H 1 8.577 0.00 . 1 . . . . . 40 GLU HN . 51745 1 92 . 1 . 1 45 45 GLU N N 15 120.025 0.00 . 1 . . . . . 40 GLU N . 51745 1 93 . 1 . 1 46 46 LEU H H 1 9.539 0.00 . 1 . . . . . 41 LEU HN . 51745 1 94 . 1 . 1 46 46 LEU N N 15 126.464 0.00 . 1 . . . . . 41 LEU N . 51745 1 95 . 1 . 1 47 47 GLU H H 1 8.181 0.00 . 1 . . . . . 42 GLU HN . 51745 1 96 . 1 . 1 47 47 GLU N N 15 129.573 0.00 . 1 . . . . . 42 GLU N . 51745 1 97 . 1 . 1 48 48 LYS H H 1 9.265 0.00 . 1 . . . . . 43 LYS HN . 51745 1 98 . 1 . 1 48 48 LYS N N 15 113.772 0.00 . 1 . . . . . 43 LYS N . 51745 1 99 . 1 . 1 49 49 ASP H H 1 6.814 0.00 . 1 . . . . . 44 ASP HN . 51745 1 100 . 1 . 1 49 49 ASP N N 15 114.448 0.00 . 1 . . . . . 44 ASP N . 51745 1 101 . 1 . 1 50 50 GLY H H 1 8.411 0.00 . 1 . . . . . 45 GLY HN . 51745 1 102 . 1 . 1 50 50 GLY N N 15 109.897 0.00 . 1 . . . . . 45 GLY N . 51745 1 103 . 1 . 1 51 51 SER H H 1 8.693 0.00 . 1 . . . . . 46 SER HN . 51745 1 104 . 1 . 1 51 51 SER N N 15 118.441 0.00 . 1 . . . . . 46 SER N . 51745 1 105 . 1 . 1 52 52 LYS H H 1 8.397 0.00 . 1 . . . . . 47 LYS HN . 51745 1 106 . 1 . 1 52 52 LYS N N 15 119.695 0.00 . 1 . . . . . 47 LYS N . 51745 1 107 . 1 . 1 53 53 GLY H H 1 8.710 0.00 . 1 . . . . . 48 GLY HN . 51745 1 108 . 1 . 1 53 53 GLY N N 15 109.055 0.00 . 1 . . . . . 48 GLY N . 51745 1 109 . 1 . 1 54 54 LEU H H 1 8.822 0.00 . 1 . . . . . 49 LEU HN . 51745 1 110 . 1 . 1 54 54 LEU N N 15 120.657 0.00 . 1 . . . . . 49 LEU N . 51745 1 111 . 1 . 1 55 55 PHE H H 1 9.265 0.00 . 1 . . . . . 50 PHE HN . 51745 1 112 . 1 . 1 55 55 PHE N N 15 115.347 0.00 . 1 . . . . . 50 PHE N . 51745 1 113 . 1 . 1 57 57 SER H H 1 7.633 0.00 . 1 . . . . . 52 SER HN . 51745 1 114 . 1 . 1 57 57 SER N N 15 122.022 0.00 . 1 . . . . . 52 SER N . 51745 1 115 . 1 . 1 58 58 ASN H H 1 8.055 0.00 . 1 . . . . . 53 ASN HN . 51745 1 116 . 1 . 1 58 58 ASN HD21 H 1 6.979 0.00 . 2 . . . . . 53 ASN HD21 . 51745 1 117 . 1 . 1 58 58 ASN N N 15 115.518 0.00 . 1 . . . . . 53 ASN N . 51745 1 118 . 1 . 1 58 58 ASN ND2 N 15 111.294 0.00 . 1 . . . . . 53 ASN ND2 . 51745 1 119 . 1 . 1 59 59 TYR H H 1 7.836 0.00 . 1 . . . . . 54 TYR HN . 51745 1 120 . 1 . 1 59 59 TYR N N 15 119.251 0.00 . 1 . . . . . 54 TYR N . 51745 1 121 . 1 . 1 60 60 VAL H H 1 7.400 0.00 . 1 . . . . . 55 VAL HN . 51745 1 122 . 1 . 1 60 60 VAL N N 15 109.082 0.00 . 1 . . . . . 55 VAL N . 51745 1 123 . 1 . 1 61 61 SER H H 1 8.601 0.00 . 1 . . . . . 56 SER HN . 51745 1 124 . 1 . 1 61 61 SER N N 15 114.011 0.00 . 1 . . . . . 56 SER N . 51745 1 125 . 1 . 1 62 62 LEU H H 1 9.267 0.00 . 1 . . . . . 57 LEU HN . 51745 1 126 . 1 . 1 62 62 LEU N N 15 129.346 0.00 . 1 . . . . . 57 LEU N . 51745 1 127 . 1 . 1 63 63 GLY H H 1 8.444 0.00 . 1 . . . . . 58 GLY HN . 51745 1 128 . 1 . 1 63 63 GLY N N 15 110.549 0.00 . 1 . . . . . 58 GLY N . 51745 1 129 . 1 . 1 64 64 ASN H H 1 7.909 0.00 . 1 . . . . . 59 ASN HN . 51745 1 130 . 1 . 1 64 64 ASN HD21 H 1 7.250 0.00 . 2 . . . . . 59 ASN HD21 . 51745 1 131 . 1 . 1 64 64 ASN N N 15 118.015 0.00 . 1 . . . . . 59 ASN N . 51745 1 132 . 1 . 1 64 64 ASN ND2 N 15 112.358 0.00 . 1 . . . . . 59 ASN ND2 . 51745 1 133 . 1 . 1 65 65 LEU H H 1 8.188 0.00 . 1 . . . . . 60 LEU HN . 51745 1 134 . 1 . 1 65 65 LEU N N 15 122.628 0.00 . 1 . . . . . 60 LEU N . 51745 1 135 . 1 . 1 66 66 GLU H H 1 8.505 0.00 . 1 . . . . . 61 GLU HN . 51745 1 136 . 1 . 1 66 66 GLU N N 15 120.759 0.00 . 1 . . . . . 61 GLU N . 51745 1 stop_ save_