data_27814 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 27814 _Entry.Title ; Backbone 1H, 13C, and 15N Chemical Shift Assignments of both isoforms of ITSN1 SH3A ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2019-03-03 _Entry.Accession_date 2019-03-03 _Entry.Last_release_date 2019-03-04 _Entry.Original_release_date 2019-03-04 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.0.16 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _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 Fabian Gerth . . . . 27814 2 Maria Jaepel . . . . 27814 3 Jana Sticht . . . . 27814 4 Xiao Schmitt . J. . . 27814 5 Benno Kuropka . . . . 27814 6 Jan Driller . H. . . 27814 7 Bernhard Loll . . . . 27814 8 Markus Wahl . C. . . 27814 9 Kevin Pagel . . . . 27814 10 Volker Haucke . . . . 27814 11 Christian Freund . . . . 27814 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Freie Universitat Berlin' . 27814 2 . 'Forschungsinstitut fur Molekulare Pharmakologie' . 27814 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 2 27814 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 83 27814 '15N chemical shifts' 71 27814 '1H chemical shifts' 71 27814 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 . . 2019-06-12 2019-03-03 update BMRB 'update entry citation' 27814 1 . . 2019-03-15 2019-03-03 original author 'original release' 27814 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 27817 'Assignments of ITSN1 SH3AD20' 27814 BMRB 27818 'Assignments of ITSN1 L-SH3A' 27814 BMRB 27819 'Assignments of ITSN1 SH3A-L' 27814 BMRB 27820 'Assignments of ITSN1 L-SH3AD20' 27814 BMRB 27821 'Assignments of ITSN1 SH3AD20-L' 27814 PDB 6H5T 'Crystal Structure of the Assigned Domain construct from the same publication' 27814 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 27814 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI 10.1016/j.str.2019.03.020 _Citation.PubMed_ID 31031201 _Citation.Full_citation . _Citation.Title ; Exon Inclusion Modulates Conformational Plasticity and Autoinhibition of the Intersectin 1 SH3A Domain. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Structure _Citation.Journal_name_full 'Structure (London, England : 1993)' _Citation.Journal_volume 27 _Citation.Journal_issue 6 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1878-4186 _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 977 _Citation.Page_last 987 _Citation.Year 2019 _Citation.Details . loop_ _Citation_author.Ordinal _Citation_author.Given_name _Citation_author.Family_name _Citation_author.First_initial _Citation_author.Middle_initials _Citation_author.Family_title _Citation_author.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Fabian Gerth . . . . 27814 1 2 Maria Jaepel . . . . 27814 1 3 Jana Sticht . . . . 27814 1 4 Xiao Schmitt . J. . . 27814 1 5 Benno Kuropka . . . . 27814 1 6 Jan Driller . H. . . 27814 1 7 Bernhard Loll . . . . 27814 1 8 Markus Wahl . C. . . 27814 1 9 Kevin Pagel . . . . 27814 1 10 Volker Haucke . . . . 27814 1 11 Christian Freund . . . . 27814 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID NMR 27814 1 'SH3 domain' 27814 1 'alternative splicing' 27814 1 autoinhibition 27814 1 synapse 27814 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 27814 _Assembly.ID 1 _Assembly.Name SH3A _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _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 'SH3A, conformer 1' 1 $ITSN1_SH3A A . yes native no no . . . 27814 1 2 'SH3A, conformer 2' 1 $ITSN1_SH3A A . yes native no no . . . 27814 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ITSN1_SH3A _Entity.Sf_category entity _Entity.Sf_framecode ITSN1_SH3A _Entity.Entry_ID 27814 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ITSN1_SH3A _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 ; GSHMKVVYYRALYPFESRSH DEITIQPGDIVMVKGEWVDE SQTGEPGWLGGELKGKTGWF PANYAEKIPE ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq 'Residue numbering for this construct: residue 5 (author sequence 1) equals 741 in full length ITSN1' _Entity.Polymer_author_seq_details 'This is the long splice isoform of the SH3A domain, residues GSHM at the N-terminus are non-native.' _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 70 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'not present' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment 'SH3A domain of ITSN1 (long isoform)' _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 Q15811-1 . ITSN1 . . . . . . . . . . . . . . 27814 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 -3 GLY . 27814 1 2 -2 SER . 27814 1 3 -1 HIS . 27814 1 4 0 MET . 27814 1 5 1 LYS . 27814 1 6 2 VAL . 27814 1 7 3 VAL . 27814 1 8 4 TYR . 27814 1 9 5 TYR . 27814 1 10 6 ARG . 27814 1 11 7 ALA . 27814 1 12 8 LEU . 27814 1 13 9 TYR . 27814 1 14 10 PRO . 27814 1 15 11 PHE . 27814 1 16 12 GLU . 27814 1 17 13 SER . 27814 1 18 14 ARG . 27814 1 19 15 SER . 27814 1 20 16 HIS . 27814 1 21 17 ASP . 27814 1 22 18 GLU . 27814 1 23 19 ILE . 27814 1 24 20 THR . 27814 1 25 21 ILE . 27814 1 26 22 GLN . 27814 1 27 23 PRO . 27814 1 28 24 GLY . 27814 1 29 25 ASP . 27814 1 30 26 ILE . 27814 1 31 27 VAL . 27814 1 32 28 MET . 27814 1 33 29 VAL . 27814 1 34 30 LYS . 27814 1 35 31 GLY . 27814 1 36 32 GLU . 27814 1 37 33 TRP . 27814 1 38 34 VAL . 27814 1 39 35 ASP . 27814 1 40 36 GLU . 27814 1 41 37 SER . 27814 1 42 38 GLN . 27814 1 43 39 THR . 27814 1 44 40 GLY . 27814 1 45 41 GLU . 27814 1 46 42 PRO . 27814 1 47 43 GLY . 27814 1 48 44 TRP . 27814 1 49 45 LEU . 27814 1 50 46 GLY . 27814 1 51 47 GLY . 27814 1 52 48 GLU . 27814 1 53 49 LEU . 27814 1 54 50 LYS . 27814 1 55 51 GLY . 27814 1 56 52 LYS . 27814 1 57 53 THR . 27814 1 58 54 GLY . 27814 1 59 55 TRP . 27814 1 60 56 PHE . 27814 1 61 57 PRO . 27814 1 62 58 ALA . 27814 1 63 59 ASN . 27814 1 64 60 TYR . 27814 1 65 61 ALA . 27814 1 66 62 GLU . 27814 1 67 63 LYS . 27814 1 68 64 ILE . 27814 1 69 65 PRO . 27814 1 70 66 GLU . 27814 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 . GLY 1 1 27814 1 . SER 2 2 27814 1 . HIS 3 3 27814 1 . MET 4 4 27814 1 . LYS 5 5 27814 1 . VAL 6 6 27814 1 . VAL 7 7 27814 1 . TYR 8 8 27814 1 . TYR 9 9 27814 1 . ARG 10 10 27814 1 . ALA 11 11 27814 1 . LEU 12 12 27814 1 . TYR 13 13 27814 1 . PRO 14 14 27814 1 . PHE 15 15 27814 1 . GLU 16 16 27814 1 . SER 17 17 27814 1 . ARG 18 18 27814 1 . SER 19 19 27814 1 . HIS 20 20 27814 1 . ASP 21 21 27814 1 . GLU 22 22 27814 1 . ILE 23 23 27814 1 . THR 24 24 27814 1 . ILE 25 25 27814 1 . GLN 26 26 27814 1 . PRO 27 27 27814 1 . GLY 28 28 27814 1 . ASP 29 29 27814 1 . ILE 30 30 27814 1 . VAL 31 31 27814 1 . MET 32 32 27814 1 . VAL 33 33 27814 1 . LYS 34 34 27814 1 . GLY 35 35 27814 1 . GLU 36 36 27814 1 . TRP 37 37 27814 1 . VAL 38 38 27814 1 . ASP 39 39 27814 1 . GLU 40 40 27814 1 . SER 41 41 27814 1 . GLN 42 42 27814 1 . THR 43 43 27814 1 . GLY 44 44 27814 1 . GLU 45 45 27814 1 . PRO 46 46 27814 1 . GLY 47 47 27814 1 . TRP 48 48 27814 1 . LEU 49 49 27814 1 . GLY 50 50 27814 1 . GLY 51 51 27814 1 . GLU 52 52 27814 1 . LEU 53 53 27814 1 . LYS 54 54 27814 1 . GLY 55 55 27814 1 . LYS 56 56 27814 1 . THR 57 57 27814 1 . GLY 58 58 27814 1 . TRP 59 59 27814 1 . PHE 60 60 27814 1 . PRO 61 61 27814 1 . ALA 62 62 27814 1 . ASN 63 63 27814 1 . TYR 64 64 27814 1 . ALA 65 65 27814 1 . GLU 66 66 27814 1 . LYS 67 67 27814 1 . ILE 68 68 27814 1 . PRO 69 69 27814 1 . GLU 70 70 27814 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 27814 _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 $ITSN1_SH3A . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . itsn1 . 27814 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 27814 _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 $ITSN1_SH3A . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli BL21 . . . . . pET28a . . . 27814 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 27814 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'in PBS with 50 mM NaCl, pH7.4' _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 'ITSN1 SH3A' '[U-100% 13C; U-100% 15N]' . . 1 $ITSN1_SH3A . . 400 . . uM . . . . 27814 1 2 NaCl 'natural abundance' . . . . . . 50 . . mM . . . . 27814 1 stop_ save_ ####################### # Sample conditions # ####################### save_all_samples_conditions _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode all_samples_conditions _Sample_condition_list.Entry_ID 27814 _Sample_condition_list.ID 1 _Sample_condition_list.Details 'condition for all samples measured' 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 7.4 . pH 27814 1 pressure 1 . atm 27814 1 temperature 298 . K 27814 1 stop_ save_ ############################ # Computer software used # ############################ save_CcpNMR_Analysis _Software.Sf_category software _Software.Sf_framecode CcpNMR_Analysis _Software.Entry_ID 27814 _Software.ID 1 _Software.Type . _Software.Name CcpNMR_Analysis _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 27814 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 27814 1 stop_ save_ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 27814 _Software.ID 2 _Software.Type . _Software.Name TOPSPIN _Software.Version 3 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Bruker . . 27814 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 27814 2 processing 27814 2 refinement 27814 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 27814 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 27814 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 . . . 27814 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 27814 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27814 1 2 '3D HNCA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27814 1 3 '3D HN(CO)CA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $all_samples_conditions . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 27814 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 27814 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . 27814 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 27814 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . 27814 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_SH3A_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3A_shift_list _Assigned_chem_shift_list.Entry_ID 27814 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27814 1 2 '3D HNCA' . . . 27814 1 3 '3D HN(CO)CA' . . . 27814 1 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 1 1 6 6 VAL CA C 13 61.705 0.078 . 1 . . . . . 2 VAL CA . 27814 1 2 . 1 1 7 7 VAL H H 1 8.678 0.001 . 1 . . . . . 3 VAL H . 27814 1 3 . 1 1 7 7 VAL CA C 13 60.606 0.054 . 1 . . . . . 3 VAL CA . 27814 1 4 . 1 1 7 7 VAL N N 15 125.104 0.006 . 1 . . . . . 3 VAL N . 27814 1 5 . 1 1 8 8 TYR H H 1 8.874 0.001 . 1 . . . . . 4 TYR H . 27814 1 6 . 1 1 8 8 TYR CA C 13 57.382 0.039 . 1 . . . . . 4 TYR CA . 27814 1 7 . 1 1 8 8 TYR N N 15 122.928 0.014 . 1 . . . . . 4 TYR N . 27814 1 8 . 1 1 9 9 TYR H H 1 9.297 0.001 . 1 . . . . . 5 TYR H . 27814 1 9 . 1 1 9 9 TYR CA C 13 56.360 0.041 . 1 . . . . . 5 TYR CA . 27814 1 10 . 1 1 9 9 TYR N N 15 121.003 0.030 . 1 . . . . . 5 TYR N . 27814 1 11 . 1 1 10 10 ARG H H 1 9.457 0.001 . 1 . . . . . 6 ARG H . 27814 1 12 . 1 1 10 10 ARG CA C 13 53.414 0.029 . 1 . . . . . 6 ARG CA . 27814 1 13 . 1 1 10 10 ARG N N 15 121.577 0.012 . 1 . . . . . 6 ARG N . 27814 1 14 . 1 1 11 11 ALA H H 1 9.386 0.002 . 1 . . . . . 7 ALA H . 27814 1 15 . 1 1 11 11 ALA CA C 13 52.957 0.054 . 1 . . . . . 7 ALA CA . 27814 1 16 . 1 1 11 11 ALA N N 15 129.225 0.010 . 1 . . . . . 7 ALA N . 27814 1 17 . 1 1 12 12 LEU H H 1 9.608 0.002 . 1 . . . . . 8 LEU H . 27814 1 18 . 1 1 12 12 LEU CA C 13 55.128 0.055 . 1 . . . . . 8 LEU CA . 27814 1 19 . 1 1 12 12 LEU N N 15 123.699 0.023 . 1 . . . . . 8 LEU N . 27814 1 20 . 1 1 13 13 TYR H H 1 7.301 0.001 . 1 . . . . . 9 TYR H . 27814 1 21 . 1 1 13 13 TYR CA C 13 53.728 0.000 . 1 . . . . . 9 TYR CA . 27814 1 22 . 1 1 13 13 TYR N N 15 116.685 0.031 . 1 . . . . . 9 TYR N . 27814 1 23 . 1 1 14 14 PRO CA C 13 62.086 0.059 . 1 . . . . . 10 PRO CA . 27814 1 24 . 1 1 15 15 PHE H H 1 8.701 0.000 . 1 . . . . . 11 PHE H . 27814 1 25 . 1 1 15 15 PHE CA C 13 57.993 0.050 . 1 . . . . . 11 PHE CA . 27814 1 26 . 1 1 15 15 PHE N N 15 121.919 0.018 . 1 . . . . . 11 PHE N . 27814 1 27 . 1 1 16 16 GLU H H 1 7.657 0.000 . 1 . . . . . 12 GLU H . 27814 1 28 . 1 1 16 16 GLU CA C 13 54.329 0.012 . 1 . . . . . 12 GLU CA . 27814 1 29 . 1 1 16 16 GLU N N 15 126.979 0.025 . 1 . . . . . 12 GLU N . 27814 1 30 . 1 1 17 17 SER H H 1 8.225 0.000 . 1 . . . . . 13 SER H . 27814 1 31 . 1 1 17 17 SER CA C 13 58.704 0.068 . 1 . . . . . 13 SER CA . 27814 1 32 . 1 1 17 17 SER N N 15 118.044 0.029 . 1 . . . . . 13 SER N . 27814 1 33 . 1 1 18 18 ARG H H 1 9.101 0.004 . 1 . . . . . 14 ARG H . 27814 1 34 . 1 1 18 18 ARG CA C 13 55.768 0.030 . 1 . . . . . 14 ARG CA . 27814 1 35 . 1 1 18 18 ARG N N 15 124.364 0.026 . 1 . . . . . 14 ARG N . 27814 1 36 . 1 1 19 19 SER H H 1 7.891 0.001 . 1 . . . . . 15 SER H . 27814 1 37 . 1 1 19 19 SER CA C 13 56.864 0.000 . 1 . . . . . 15 SER CA . 27814 1 38 . 1 1 19 19 SER N N 15 112.642 0.045 . 1 . . . . . 15 SER N . 27814 1 39 . 1 1 20 20 HIS CA C 13 58.562 0.052 . 1 . . . . . 16 HIS CA . 27814 1 40 . 1 1 21 21 ASP H H 1 8.036 0.001 . 1 . . . . . 17 ASP H . 27814 1 41 . 1 1 21 21 ASP CA C 13 53.715 0.021 . 1 . . . . . 17 ASP CA . 27814 1 42 . 1 1 21 21 ASP N N 15 116.454 0.021 . 1 . . . . . 17 ASP N . 27814 1 43 . 1 1 22 22 GLU H H 1 7.645 0.001 . 1 . . . . . 18 GLU H . 27814 1 44 . 1 1 22 22 GLU CA C 13 54.888 0.010 . 1 . . . . . 18 GLU CA . 27814 1 45 . 1 1 22 22 GLU N N 15 118.761 0.029 . 1 . . . . . 18 GLU N . 27814 1 46 . 1 1 23 23 ILE H H 1 8.351 0.001 . 1 . . . . . 19 ILE H . 27814 1 47 . 1 1 23 23 ILE CA C 13 59.676 0.052 . 1 . . . . . 19 ILE CA . 27814 1 48 . 1 1 23 23 ILE N N 15 115.945 0.025 . 1 . . . . . 19 ILE N . 27814 1 49 . 1 1 24 24 THR H H 1 7.920 0.001 . 1 . . . . . 20 THR H . 27814 1 50 . 1 1 24 24 THR CA C 13 61.693 0.092 . 1 . . . . . 20 THR CA . 27814 1 51 . 1 1 24 24 THR N N 15 118.230 0.018 . 1 . . . . . 20 THR N . 27814 1 52 . 1 1 25 25 ILE H H 1 9.115 0.000 . 1 . . . . . 21 ILE H . 27814 1 53 . 1 1 25 25 ILE CA C 13 59.209 0.041 . 1 . . . . . 21 ILE CA . 27814 1 54 . 1 1 25 25 ILE N N 15 119.814 0.025 . 1 . . . . . 21 ILE N . 27814 1 55 . 1 1 26 26 GLN H H 1 9.254 0.002 . 1 . . . . . 22 GLN H . 27814 1 56 . 1 1 26 26 GLN CA C 13 52.035 0.000 . 1 . . . . . 22 GLN CA . 27814 1 57 . 1 1 26 26 GLN N N 15 122.588 0.027 . 1 . . . . . 22 GLN N . 27814 1 58 . 1 1 27 27 PRO CA C 13 63.860 0.113 . 1 . . . . . 23 PRO CA . 27814 1 59 . 1 1 28 28 GLY H H 1 8.826 0.001 . 1 . . . . . 24 GLY H . 27814 1 60 . 1 1 28 28 GLY CA C 13 44.787 0.074 . 1 . . . . . 24 GLY CA . 27814 1 61 . 1 1 28 28 GLY N N 15 113.532 0.022 . 1 . . . . . 24 GLY N . 27814 1 62 . 1 1 29 29 ASP H H 1 8.355 0.001 . 1 . . . . . 25 ASP H . 27814 1 63 . 1 1 29 29 ASP CA C 13 56.109 0.078 . 1 . . . . . 25 ASP CA . 27814 1 64 . 1 1 29 29 ASP N N 15 122.301 0.052 . 1 . . . . . 25 ASP N . 27814 1 65 . 1 1 30 30 ILE H H 1 8.272 0.003 . 1 . . . . . 26 ILE H . 27814 1 66 . 1 1 30 30 ILE CA C 13 59.410 0.054 . 1 . . . . . 26 ILE CA . 27814 1 67 . 1 1 30 30 ILE N N 15 121.310 0.053 . 1 . . . . . 26 ILE N . 27814 1 68 . 1 1 31 31 VAL H H 1 9.565 0.003 . 1 . . . . . 27 VAL H . 27814 1 69 . 1 1 31 31 VAL CA C 13 61.331 0.144 . 1 . . . . . 27 VAL CA . 27814 1 70 . 1 1 31 31 VAL N N 15 128.864 0.042 . 1 . . . . . 27 VAL N . 27814 1 71 . 1 1 32 32 MET H H 1 8.304 0.004 . 1 . . . . . 28 MET H . 27814 1 72 . 1 1 32 32 MET CA C 13 55.770 0.008 . 1 . . . . . 28 MET CA . 27814 1 73 . 1 1 32 32 MET N N 15 126.641 0.088 . 1 . . . . . 28 MET N . 27814 1 74 . 1 1 33 33 VAL H H 1 9.260 0.001 . 1 . . . . . 29 VAL H . 27814 1 75 . 1 1 33 33 VAL CA C 13 62.359 0.071 . 1 . . . . . 29 VAL CA . 27814 1 76 . 1 1 33 33 VAL N N 15 129.490 0.017 . 1 . . . . . 29 VAL N . 27814 1 77 . 1 1 34 34 LYS H H 1 8.598 0.001 . 1 . . . . . 30 LYS H . 27814 1 78 . 1 1 34 34 LYS CA C 13 55.807 0.040 . 1 . . . . . 30 LYS CA . 27814 1 79 . 1 1 34 34 LYS N N 15 127.117 0.044 . 1 . . . . . 30 LYS N . 27814 1 80 . 1 1 35 35 GLY H H 1 8.419 0.001 . 1 . . . . . 31 GLY H . 27814 1 81 . 1 1 35 35 GLY CA C 13 45.687 0.057 . 1 . . . . . 31 GLY CA . 27814 1 82 . 1 1 35 35 GLY N N 15 110.226 0.090 . 1 . . . . . 31 GLY N . 27814 1 83 . 1 1 36 36 GLU H H 1 8.478 0.003 . 1 . . . . . 32 GLU H . 27814 1 84 . 1 1 36 36 GLU CA C 13 56.482 0.006 . 1 . . . . . 32 GLU CA . 27814 1 85 . 1 1 36 36 GLU N N 15 119.641 0.060 . 1 . . . . . 32 GLU N . 27814 1 86 . 1 1 37 37 TRP H H 1 8.226 0.002 . 1 . . . . . 33 TRP H . 27814 1 87 . 1 1 37 37 TRP CA C 13 57.407 0.034 . 1 . . . . . 33 TRP CA . 27814 1 88 . 1 1 37 37 TRP N N 15 122.323 0.003 . 1 . . . . . 33 TRP N . 27814 1 89 . 1 1 38 38 VAL H H 1 7.837 0.001 . 1 . . . . . 34 VAL H . 27814 1 90 . 1 1 38 38 VAL CA C 13 62.215 0.016 . 1 . . . . . 34 VAL CA . 27814 1 91 . 1 1 38 38 VAL N N 15 121.706 0.062 . 1 . . . . . 34 VAL N . 27814 1 92 . 1 1 39 39 ASP H H 1 8.182 0.006 . 1 . . . . . 35 ASP H . 27814 1 93 . 1 1 39 39 ASP CA C 13 54.088 0.066 . 1 . . . . . 35 ASP CA . 27814 1 94 . 1 1 39 39 ASP N N 15 123.436 0.033 . 1 . . . . . 35 ASP N . 27814 1 95 . 1 1 40 40 GLU H H 1 8.536 0.003 . 1 . . . . . 36 GLU H . 27814 1 96 . 1 1 40 40 GLU CA C 13 57.451 0.009 . 1 . . . . . 36 GLU CA . 27814 1 97 . 1 1 40 40 GLU N N 15 122.522 0.011 . 1 . . . . . 36 GLU N . 27814 1 98 . 1 1 41 41 SER H H 1 8.431 0.002 . 1 . . . . . 37 SER H . 27814 1 99 . 1 1 41 41 SER CA C 13 59.400 0.058 . 1 . . . . . 37 SER CA . 27814 1 100 . 1 1 41 41 SER N N 15 115.803 0.009 . 1 . . . . . 37 SER N . 27814 1 101 . 1 1 42 42 GLN H H 1 8.178 0.001 . 1 . . . . . 38 GLN H . 27814 1 102 . 1 1 42 42 GLN CA C 13 55.936 0.021 . 1 . . . . . 38 GLN CA . 27814 1 103 . 1 1 42 42 GLN N N 15 121.437 0.033 . 1 . . . . . 38 GLN N . 27814 1 104 . 1 1 43 43 THR H H 1 8.049 0.002 . 1 . . . . . 39 THR H . 27814 1 105 . 1 1 43 43 THR CA C 13 62.042 0.054 . 1 . . . . . 39 THR CA . 27814 1 106 . 1 1 43 43 THR N N 15 112.929 0.129 . 1 . . . . . 39 THR N . 27814 1 107 . 1 1 44 44 GLY H H 1 8.228 0.002 . 1 . . . . . 40 GLY H . 27814 1 108 . 1 1 44 44 GLY CA C 13 44.997 0.127 . 1 . . . . . 40 GLY CA . 27814 1 109 . 1 1 44 44 GLY N N 15 111.245 0.000 . 1 . . . . . 40 GLY N . 27814 1 110 . 1 1 45 45 GLU H H 1 7.879 0.011 . 1 . . . . . 41 GLU H . 27814 1 111 . 1 1 45 45 GLU CA C 13 54.016 0.000 . 1 . . . . . 41 GLU CA . 27814 1 112 . 1 1 45 45 GLU N N 15 121.402 0.027 . 1 . . . . . 41 GLU N . 27814 1 113 . 1 1 46 46 PRO CA C 13 63.679 0.068 . 1 . . . . . 42 PRO CA . 27814 1 114 . 1 1 47 47 GLY H H 1 8.477 0.001 . 1 . . . . . 43 GLY H . 27814 1 115 . 1 1 47 47 GLY CA C 13 45.215 0.042 . 1 . . . . . 43 GLY CA . 27814 1 116 . 1 1 47 47 GLY N N 15 109.032 0.049 . 1 . . . . . 43 GLY N . 27814 1 117 . 1 1 48 48 TRP H H 1 8.139 0.002 . 1 . . . . . 44 TRP H . 27814 1 118 . 1 1 48 48 TRP CA C 13 54.543 0.012 . 1 . . . . . 44 TRP CA . 27814 1 119 . 1 1 48 48 TRP N N 15 120.432 0.026 . 1 . . . . . 44 TRP N . 27814 1 120 . 1 1 49 49 LEU H H 1 7.988 0.003 . 1 . . . . . 45 LEU H . 27814 1 121 . 1 1 49 49 LEU CA C 13 54.541 0.000 . 1 . . . . . 45 LEU CA . 27814 1 122 . 1 1 49 49 LEU N N 15 120.589 0.040 . 1 . . . . . 45 LEU N . 27814 1 123 . 1 1 50 50 GLY CA C 13 44.716 0.000 . 1 . . . . . 46 GLY CA . 27814 1 124 . 1 1 51 51 GLY H H 1 8.862 0.003 . 1 . . . . . 47 GLY H . 27814 1 125 . 1 1 51 51 GLY CA C 13 45.190 0.039 . 1 . . . . . 47 GLY CA . 27814 1 126 . 1 1 51 51 GLY N N 15 110.807 0.038 . 1 . . . . . 47 GLY N . 27814 1 127 . 1 1 52 52 GLU H H 1 8.725 0.001 . 1 . . . . . 48 GLU H . 27814 1 128 . 1 1 52 52 GLU CA C 13 54.596 0.005 . 1 . . . . . 48 GLU CA . 27814 1 129 . 1 1 52 52 GLU N N 15 119.264 0.018 . 1 . . . . . 48 GLU N . 27814 1 130 . 1 1 53 53 LEU H H 1 9.068 0.001 . 1 . . . . . 49 LEU H . 27814 1 131 . 1 1 53 53 LEU CA C 13 54.752 0.017 . 1 . . . . . 49 LEU CA . 27814 1 132 . 1 1 53 53 LEU N N 15 127.797 0.041 . 1 . . . . . 49 LEU N . 27814 1 133 . 1 1 54 54 LYS H H 1 9.836 0.002 . 1 . . . . . 50 LYS H . 27814 1 134 . 1 1 54 54 LYS CA C 13 57.419 0.034 . 1 . . . . . 50 LYS CA . 27814 1 135 . 1 1 54 54 LYS N N 15 128.072 0.024 . 1 . . . . . 50 LYS N . 27814 1 136 . 1 1 55 55 GLY H H 1 8.884 0.002 . 1 . . . . . 51 GLY H . 27814 1 137 . 1 1 55 55 GLY CA C 13 45.497 0.057 . 1 . . . . . 51 GLY CA . 27814 1 138 . 1 1 55 55 GLY N N 15 104.618 0.081 . 1 . . . . . 51 GLY N . 27814 1 139 . 1 1 56 56 LYS H H 1 7.901 0.001 . 1 . . . . . 52 LYS H . 27814 1 140 . 1 1 56 56 LYS CA C 13 54.726 0.004 . 1 . . . . . 52 LYS CA . 27814 1 141 . 1 1 56 56 LYS N N 15 122.136 0.018 . 1 . . . . . 52 LYS N . 27814 1 142 . 1 1 57 57 THR H H 1 8.302 0.003 . 1 . . . . . 53 THR H . 27814 1 143 . 1 1 57 57 THR CA C 13 59.755 0.066 . 1 . . . . . 53 THR CA . 27814 1 144 . 1 1 57 57 THR N N 15 115.865 0.031 . 1 . . . . . 53 THR N . 27814 1 145 . 1 1 58 58 GLY H H 1 8.662 0.001 . 1 . . . . . 54 GLY H . 27814 1 146 . 1 1 58 58 GLY CA C 13 45.274 0.007 . 1 . . . . . 54 GLY CA . 27814 1 147 . 1 1 58 58 GLY N N 15 111.769 0.046 . 1 . . . . . 54 GLY N . 27814 1 148 . 1 1 59 59 TRP H H 1 9.058 0.001 . 1 . . . . . 55 TRP H . 27814 1 149 . 1 1 59 59 TRP CA C 13 56.536 0.000 . 1 . . . . . 55 TRP CA . 27814 1 150 . 1 1 59 59 TRP N N 15 120.044 0.016 . 1 . . . . . 55 TRP N . 27814 1 151 . 1 1 60 60 PHE H H 1 8.162 0.000 . 1 . . . . . 56 PHE H . 27814 1 152 . 1 1 60 60 PHE CA C 13 61.222 0.000 . 1 . . . . . 56 PHE CA . 27814 1 153 . 1 1 60 60 PHE N N 15 121.840 0.000 . 1 . . . . . 56 PHE N . 27814 1 154 . 1 1 61 61 PRO CA C 13 61.675 0.091 . 1 . . . . . 57 PRO CA . 27814 1 155 . 1 1 62 62 ALA H H 1 7.869 0.002 . 1 . . . . . 58 ALA H . 27814 1 156 . 1 1 62 62 ALA CA C 13 54.811 0.018 . 1 . . . . . 58 ALA CA . 27814 1 157 . 1 1 62 62 ALA N N 15 127.125 0.006 . 1 . . . . . 58 ALA N . 27814 1 158 . 1 1 63 63 ASN H H 1 8.429 0.001 . 1 . . . . . 59 ASN H . 27814 1 159 . 1 1 63 63 ASN CA C 13 53.734 0.000 . 1 . . . . . 59 ASN CA . 27814 1 160 . 1 1 63 63 ASN N N 15 109.594 0.041 . 1 . . . . . 59 ASN N . 27814 1 161 . 1 1 64 64 TYR CA C 13 57.384 0.000 . 1 . . . . . 60 TYR CA . 27814 1 162 . 1 1 65 65 ALA H H 1 8.142 0.000 . 1 . . . . . 61 ALA H . 27814 1 163 . 1 1 65 65 ALA CA C 13 50.989 0.006 . 1 . . . . . 61 ALA CA . 27814 1 164 . 1 1 65 65 ALA N N 15 122.598 0.067 . 1 . . . . . 61 ALA N . 27814 1 165 . 1 1 66 66 GLU H H 1 8.792 0.001 . 1 . . . . . 62 GLU H . 27814 1 166 . 1 1 66 66 GLU CA C 13 53.610 0.020 . 1 . . . . . 62 GLU CA . 27814 1 167 . 1 1 66 66 GLU N N 15 117.013 0.022 . 1 . . . . . 62 GLU N . 27814 1 168 . 1 1 67 67 LYS H H 1 8.790 0.002 . 1 . . . . . 63 LYS H . 27814 1 169 . 1 1 67 67 LYS CA C 13 57.168 0.032 . 1 . . . . . 63 LYS CA . 27814 1 170 . 1 1 67 67 LYS N N 15 127.469 0.036 . 1 . . . . . 63 LYS N . 27814 1 171 . 1 1 68 68 ILE H H 1 8.605 0.002 . 1 . . . . . 64 ILE H . 27814 1 172 . 1 1 68 68 ILE CA C 13 59.480 0.000 . 1 . . . . . 64 ILE CA . 27814 1 173 . 1 1 68 68 ILE N N 15 129.217 0.052 . 1 . . . . . 64 ILE N . 27814 1 174 . 1 1 69 69 PRO CA C 13 63.429 0.071 . 1 . . . . . 65 PRO CA . 27814 1 175 . 1 1 70 70 GLU H H 1 8.022 0.001 . 1 . . . . . 66 GLU H . 27814 1 176 . 1 1 70 70 GLU CA C 13 58.123 0.000 . 1 . . . . . 66 GLU CA . 27814 1 177 . 1 1 70 70 GLU N N 15 126.793 0.009 . 1 . . . . . 66 GLU N . 27814 1 stop_ save_ save_SH3A_conformation2_shift_list _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode SH3A_conformation2_shift_list _Assigned_chem_shift_list.Entry_ID 27814 _Assigned_chem_shift_list.ID 2 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $all_samples_conditions _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_1 _Assigned_chem_shift_list.Chem_shift_1H_err . _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err . _Assigned_chem_shift_list.Chem_shift_31P_err . _Assigned_chem_shift_list.Chem_shift_2H_err . _Assigned_chem_shift_list.Chem_shift_19F_err . _Assigned_chem_shift_list.Error_derivation_method . _Assigned_chem_shift_list.Details . _Assigned_chem_shift_list.Text_data_format . _Assigned_chem_shift_list.Text_data . loop_ _Chem_shift_experiment.Experiment_ID _Chem_shift_experiment.Experiment_name _Chem_shift_experiment.Sample_ID _Chem_shift_experiment.Sample_label _Chem_shift_experiment.Sample_state _Chem_shift_experiment.Entry_ID _Chem_shift_experiment.Assigned_chem_shift_list_ID 1 '2D 1H-15N HSQC' . . . 27814 2 2 '3D HNCA' . . . 27814 2 3 '3D HN(CO)CA' . . . 27814 2 stop_ loop_ _Atom_chem_shift.ID _Atom_chem_shift.Assembly_atom_ID _Atom_chem_shift.Entity_assembly_ID _Atom_chem_shift.Entity_ID _Atom_chem_shift.Comp_index_ID _Atom_chem_shift.Seq_ID _Atom_chem_shift.Comp_ID _Atom_chem_shift.Atom_ID _Atom_chem_shift.Atom_type _Atom_chem_shift.Atom_isotope_number _Atom_chem_shift.Val _Atom_chem_shift.Val_err _Atom_chem_shift.Assign_fig_of_merit _Atom_chem_shift.Ambiguity_code _Atom_chem_shift.Ambiguity_set_ID _Atom_chem_shift.Occupancy _Atom_chem_shift.Resonance_ID _Atom_chem_shift.Auth_entity_assembly_ID _Atom_chem_shift.Auth_asym_ID _Atom_chem_shift.Auth_seq_ID _Atom_chem_shift.Auth_comp_ID _Atom_chem_shift.Auth_atom_ID _Atom_chem_shift.Details _Atom_chem_shift.Entry_ID _Atom_chem_shift.Assigned_chem_shift_list_ID 1 . 2 1 33 33 VAL CA C 13 62.205 0.066 . 1 . . . . . 29 VAL CA . 27814 2 2 . 2 1 34 34 LYS H H 1 8.458 0.001 . 1 . . . . . 30 LYS H . 27814 2 3 . 2 1 34 34 LYS CA C 13 56.503 0.027 . 1 . . . . . 30 LYS CA . 27814 2 4 . 2 1 34 34 LYS N N 15 125.727 0.011 . 1 . . . . . 30 LYS N . 27814 2 5 . 2 1 35 35 GLY H H 1 8.298 0.002 . 1 . . . . . 31 GLY H . 27814 2 6 . 2 1 35 35 GLY CA C 13 45.137 0.029 . 1 . . . . . 31 GLY CA . 27814 2 7 . 2 1 35 35 GLY N N 15 109.984 0.063 . 1 . . . . . 31 GLY N . 27814 2 8 . 2 1 36 36 GLU H H 1 8.208 0.002 . 1 . . . . . 32 GLU H . 27814 2 9 . 2 1 36 36 GLU CA C 13 56.402 0.024 . 1 . . . . . 32 GLU CA . 27814 2 10 . 2 1 36 36 GLU N N 15 120.431 0.034 . 1 . . . . . 32 GLU N . 27814 2 11 . 2 1 37 37 TRP H H 1 8.229 0.002 . 1 . . . . . 33 TRP H . 27814 2 12 . 2 1 37 37 TRP CA C 13 57.396 0.028 . 1 . . . . . 33 TRP CA . 27814 2 13 . 2 1 37 37 TRP N N 15 122.646 0.016 . 1 . . . . . 33 TRP N . 27814 2 14 . 2 1 38 38 VAL H H 1 7.824 0.001 . 1 . . . . . 34 VAL H . 27814 2 15 . 2 1 38 38 VAL CA C 13 61.774 0.063 . 1 . . . . . 34 VAL CA . 27814 2 16 . 2 1 38 38 VAL N N 15 123.209 0.007 . 1 . . . . . 34 VAL N . 27814 2 17 . 2 1 39 39 ASP H H 1 8.189 0.001 . 1 . . . . . 35 ASP H . 27814 2 18 . 2 1 39 39 ASP CA C 13 53.898 0.019 . 1 . . . . . 35 ASP CA . 27814 2 19 . 2 1 39 39 ASP N N 15 123.987 0.120 . 1 . . . . . 35 ASP N . 27814 2 20 . 2 1 40 40 GLU H H 1 8.549 0.000 . 1 . . . . . 36 GLU H . 27814 2 21 . 2 1 40 40 GLU CA C 13 57.103 0.025 . 1 . . . . . 36 GLU CA . 27814 2 22 . 2 1 40 40 GLU N N 15 123.398 0.025 . 1 . . . . . 36 GLU N . 27814 2 23 . 2 1 41 41 SER H H 1 8.462 0.000 . 1 . . . . . 37 SER H . 27814 2 24 . 2 1 41 41 SER CA C 13 59.423 0.000 . 1 . . . . . 37 SER CA . 27814 2 25 . 2 1 41 41 SER N N 15 116.396 0.032 . 1 . . . . . 37 SER N . 27814 2 26 . 2 1 42 42 GLN CA C 13 55.864 0.015 . 1 . . . . . 38 GLN CA . 27814 2 27 . 2 1 43 43 THR H H 1 7.999 0.001 . 1 . . . . . 39 THR H . 27814 2 28 . 2 1 43 43 THR CA C 13 62.086 0.065 . 1 . . . . . 39 THR CA . 27814 2 29 . 2 1 43 43 THR N N 15 113.556 0.047 . 1 . . . . . 39 THR N . 27814 2 30 . 2 1 44 44 GLY H H 1 8.216 0.001 . 1 . . . . . 40 GLY H . 27814 2 31 . 2 1 44 44 GLY CA C 13 45.010 0.064 . 1 . . . . . 40 GLY CA . 27814 2 32 . 2 1 44 44 GLY N N 15 110.927 0.040 . 1 . . . . . 40 GLY N . 27814 2 33 . 2 1 45 45 GLU H H 1 8.058 0.001 . 1 . . . . . 41 GLU H . 27814 2 34 . 2 1 45 45 GLU CA C 13 54.302 0.000 . 1 . . . . . 41 GLU CA . 27814 2 35 . 2 1 45 45 GLU N N 15 121.610 0.017 . 1 . . . . . 41 GLU N . 27814 2 36 . 2 1 47 47 GLY CA C 13 45.363 0.063 . 1 . . . . . 43 GLY CA . 27814 2 37 . 2 1 48 48 TRP H H 1 7.916 0.001 . 1 . . . . . 44 TRP H . 27814 2 38 . 2 1 48 48 TRP CA C 13 57.528 0.023 . 1 . . . . . 44 TRP CA . 27814 2 39 . 2 1 48 48 TRP N N 15 120.805 0.014 . 1 . . . . . 44 TRP N . 27814 2 40 . 2 1 49 49 LEU H H 1 8.094 0.003 . 1 . . . . . 45 LEU H . 27814 2 41 . 2 1 49 49 LEU CA C 13 55.213 0.026 . 1 . . . . . 45 LEU CA . 27814 2 42 . 2 1 49 49 LEU N N 15 124.649 0.014 . 1 . . . . . 45 LEU N . 27814 2 43 . 2 1 50 50 GLY H H 1 7.531 0.000 . 1 . . . . . 46 GLY H . 27814 2 44 . 2 1 50 50 GLY CA C 13 45.459 0.078 . 1 . . . . . 46 GLY CA . 27814 2 45 . 2 1 50 50 GLY N N 15 108.255 0.051 . 1 . . . . . 46 GLY N . 27814 2 46 . 2 1 51 51 GLY H H 1 8.084 0.001 . 1 . . . . . 47 GLY H . 27814 2 47 . 2 1 51 51 GLY CA C 13 45.265 0.000 . 1 . . . . . 47 GLY CA . 27814 2 48 . 2 1 51 51 GLY N N 15 108.463 0.058 . 1 . . . . . 47 GLY N . 27814 2 stop_ save_