data_52223 ####################### # Entry information # ####################### save_entry_information_1 _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information_1 _Entry.ID 52223 _Entry.Title ; Transduction of motion through an intermolecular dynamic network at the protein-protein interface ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2023-12-01 _Entry.Accession_date 2023-12-01 _Entry.Last_release_date 2023-12-01 _Entry.Original_release_date 2023-12-01 _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 solid-state _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 Sara 'Medina Gomez' . . . . 52223 2 Suresh Vasa . K. . . 52223 3 Rasmus Linser . . . . 52223 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'TU Dortmund Fakultat fur Chemie und Chemische Biologie' . 52223 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 52223 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 138 52223 '15N chemical shifts' 52 52223 '1H chemical shifts' 52 52223 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 . . 2025-04-25 . original BMRB . 52223 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2F2W 'X-Ray structure' 52223 stop_ save_ ############### # Citations # ############### save_citations_1 _Citation.Sf_category citations _Citation.Sf_framecode citations_1 _Citation.Entry_ID 52223 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 39157914 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Allostery at a Protein-Protein Interface Harboring an Intermolecular Motional Networke ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Angew. Chem. Int. Ed. Engl.' _Citation.Journal_name_full 'Angewandte Chemie (International ed. in English)' _Citation.Journal_volume 63 _Citation.Journal_issue 47 _Citation.Journal_ASTM . _Citation.Journal_ISSN 1521-3773 _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 e202411472 _Citation.Page_last e202411472 _Citation.Year 2024 _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 Sara 'Medina Gomez' S. . . . 52223 1 2 Tye Gonzalez T. I. . . 52223 1 3 Suresh Vasa S. K. . . 52223 1 4 Rasmus Linser R. . . . 52223 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly_1 _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly_1 _Assembly.Entry_ID 52223 _Assembly.ID 1 _Assembly.Name 'SH3 domain of chicken alpha Spectrin' _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 7134.15 _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 'SH3 domain' 1 $entity_1 . . yes native no no . . . 52223 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2F2W . . X-ray 0.203 . . 52223 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 52223 _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 ; MDETGKELVLALYDYQEKSP AEVTMKKGDILTLLNSTNKD WWKVEVNDRQGFVPAAYVKK LD ; _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 62 _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 R21A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 7134.15 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . MET . 52223 1 2 . ASP . 52223 1 3 . GLU . 52223 1 4 . THR . 52223 1 5 . GLY . 52223 1 6 . LYS . 52223 1 7 . GLU . 52223 1 8 . LEU . 52223 1 9 . VAL . 52223 1 10 . LEU . 52223 1 11 . ALA . 52223 1 12 . LEU . 52223 1 13 . TYR . 52223 1 14 . ASP . 52223 1 15 . TYR . 52223 1 16 . GLN . 52223 1 17 . GLU . 52223 1 18 . LYS . 52223 1 19 . SER . 52223 1 20 . PRO . 52223 1 21 . ALA . 52223 1 22 . GLU . 52223 1 23 . VAL . 52223 1 24 . THR . 52223 1 25 . MET . 52223 1 26 . LYS . 52223 1 27 . LYS . 52223 1 28 . GLY . 52223 1 29 . ASP . 52223 1 30 . ILE . 52223 1 31 . LEU . 52223 1 32 . THR . 52223 1 33 . LEU . 52223 1 34 . LEU . 52223 1 35 . ASN . 52223 1 36 . SER . 52223 1 37 . THR . 52223 1 38 . ASN . 52223 1 39 . LYS . 52223 1 40 . ASP . 52223 1 41 . TRP . 52223 1 42 . TRP . 52223 1 43 . LYS . 52223 1 44 . VAL . 52223 1 45 . GLU . 52223 1 46 . VAL . 52223 1 47 . ASN . 52223 1 48 . ASP . 52223 1 49 . ARG . 52223 1 50 . GLN . 52223 1 51 . GLY . 52223 1 52 . PHE . 52223 1 53 . VAL . 52223 1 54 . PRO . 52223 1 55 . ALA . 52223 1 56 . ALA . 52223 1 57 . TYR . 52223 1 58 . VAL . 52223 1 59 . LYS . 52223 1 60 . LYS . 52223 1 61 . LEU . 52223 1 62 . ASP . 52223 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 52223 1 . ASP 2 2 52223 1 . GLU 3 3 52223 1 . THR 4 4 52223 1 . GLY 5 5 52223 1 . LYS 6 6 52223 1 . GLU 7 7 52223 1 . LEU 8 8 52223 1 . VAL 9 9 52223 1 . LEU 10 10 52223 1 . ALA 11 11 52223 1 . LEU 12 12 52223 1 . TYR 13 13 52223 1 . ASP 14 14 52223 1 . TYR 15 15 52223 1 . GLN 16 16 52223 1 . GLU 17 17 52223 1 . LYS 18 18 52223 1 . SER 19 19 52223 1 . PRO 20 20 52223 1 . ALA 21 21 52223 1 . GLU 22 22 52223 1 . VAL 23 23 52223 1 . THR 24 24 52223 1 . MET 25 25 52223 1 . LYS 26 26 52223 1 . LYS 27 27 52223 1 . GLY 28 28 52223 1 . ASP 29 29 52223 1 . ILE 30 30 52223 1 . LEU 31 31 52223 1 . THR 32 32 52223 1 . LEU 33 33 52223 1 . LEU 34 34 52223 1 . ASN 35 35 52223 1 . SER 36 36 52223 1 . THR 37 37 52223 1 . ASN 38 38 52223 1 . LYS 39 39 52223 1 . ASP 40 40 52223 1 . TRP 41 41 52223 1 . TRP 42 42 52223 1 . LYS 43 43 52223 1 . VAL 44 44 52223 1 . GLU 45 45 52223 1 . VAL 46 46 52223 1 . ASN 47 47 52223 1 . ASP 48 48 52223 1 . ARG 49 49 52223 1 . GLN 50 50 52223 1 . GLY 51 51 52223 1 . PHE 52 52 52223 1 . VAL 53 53 52223 1 . PRO 54 54 52223 1 . ALA 55 55 52223 1 . ALA 56 56 52223 1 . TYR 57 57 52223 1 . VAL 58 58 52223 1 . LYS 59 59 52223 1 . LYS 60 60 52223 1 . LEU 61 61 52223 1 . ASP 62 62 52223 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 52223 _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 . 9031 organism . 'Gallus gallus' chicken . . Eukaryota Metazoa Gallus gallus . R21A . . . . . . . . . 'SPTAN1, SPTA2' . 52223 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 52223 _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-DE3 . . plasmid . . PET3D . . . 52223 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 52223 _Sample.ID 1 _Sample.Name 'SH3 R21A' _Sample.Type solid _Sample.Sub_type . _Sample.Details 'Micro crystalline' _Sample.Aggregate_sample_number 1 _Sample.Solvent_system '100% H2O' _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 'Spectrin alpha SH3 domain' '[U-100% 13C; U-100% 15N; U-99% 2H]' . . 1 $entity_1 . . 4 3 5 mg . . . . 52223 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 52223 _Sample_condition_list.ID 1 _Sample_condition_list.Name 'SH3 R21A' _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 8 . pH 52223 1 pressure 1 . atm 52223 1 temperature 295 . K 52223 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 52223 _Software.ID 1 _Software.Type . _Software.Name TOPSPIN _Software.Version 4.1.4 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 52223 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 52223 _Software.ID 2 _Software.Type . _Software.Name CcpNMR _Software.Version 3.2.0 _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' . 52223 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 52223 _Software.ID 3 _Software.Type . _Software.Name SSA _Software.Version . _Software.DOI . _Software.Details . loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID processing . 52223 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 52223 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name '700 MHz' _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model 'AVANCE NEO' _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 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 52223 _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 hNH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52223 1 2 hCONH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52223 1 3 hCANH no no no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52223 1 4 hCAcoNH no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52223 1 5 hcaCBcaNH no yes no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 52223 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 52223 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name 'SH3 R21A' _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 0.0 internal indirect . . . . . . 52223 1 H 1 DSS 'methyl protons' . . . . ppm 0.0 internal direct 1 . . . . . 52223 1 N 15 DSS 'methyl protons' . . . . ppm 0.0 internal indirect . . . . . . 52223 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 52223 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name 'SH3 R21A' _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 2 hCONH . . . 52223 1 3 hCANH . . . 52223 1 4 hCAcoNH . . . 52223 1 5 hcaCBcaNH . . . 52223 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 2 $software_2 . . 52223 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 8 8 LEU H H 1 8.685683334 0.02855096362 . . . . . . . 8 LEU H . 52223 1 2 . 1 . 1 8 8 LEU C C 13 175.5427809 . . . . . . . . 8 LEU C . 52223 1 3 . 1 . 1 8 8 LEU CA C 13 52.99785249 . . . . . . . . 8 LEU CA . 52223 1 4 . 1 . 1 8 8 LEU N N 15 122.6502285 0.01159920336 . . . . . . . 8 LEU N . 52223 1 5 . 1 . 1 9 9 VAL H H 1 9.742134679 0.01842701092 . . . . . . . 9 VAL H . 52223 1 6 . 1 . 1 9 9 VAL C C 13 171.3233159 0 . . . . . . . 9 VAL C . 52223 1 7 . 1 . 1 9 9 VAL CA C 13 57.35624853 . . . . . . . . 9 VAL CA . 52223 1 8 . 1 . 1 9 9 VAL CB C 13 35.19835522 . . . . . . . . 9 VAL CB . 52223 1 9 . 1 . 1 9 9 VAL N N 15 112.9082867 0.05236977665 . . . . . . . 9 VAL N . 52223 1 10 . 1 . 1 10 10 LEU H H 1 9.899322207 0.025462086 . . . . . . . 10 LEU H . 52223 1 11 . 1 . 1 10 10 LEU C C 13 175.3800077 0 . . . . . . . 10 LEU C . 52223 1 12 . 1 . 1 10 10 LEU CA C 13 52.69720003 . . . . . . . . 10 LEU CA . 52223 1 13 . 1 . 1 10 10 LEU CB C 13 46.35246412 . . . . . . . . 10 LEU CB . 52223 1 14 . 1 . 1 10 10 LEU N N 15 125.1993347 0.05462772309 . . . . . . . 10 LEU N . 52223 1 15 . 1 . 1 11 11 ALA H H 1 10.02308379 0.01890753479 . . . . . . . 11 ALA H . 52223 1 16 . 1 . 1 11 11 ALA C C 13 176.5944314 0 . . . . . . . 11 ALA C . 52223 1 17 . 1 . 1 11 11 ALA CA C 13 52.41450961 . . . . . . . . 11 ALA CA . 52223 1 18 . 1 . 1 11 11 ALA CB C 13 19.33200576 . . . . . . . . 11 ALA CB . 52223 1 19 . 1 . 1 11 11 ALA N N 15 128.3084339 0.08708071961 . . . . . . . 11 ALA N . 52223 1 20 . 1 . 1 12 12 LEU H H 1 10.16198578 0.01727785157 . . . . . . . 12 LEU H . 52223 1 21 . 1 . 1 12 12 LEU C C 13 173.7289914 . . . . . . . . 12 LEU C . 52223 1 22 . 1 . 1 12 12 LEU CA C 13 55.94001089 . . . . . . . . 12 LEU CA . 52223 1 23 . 1 . 1 12 12 LEU CB C 13 42.9387312 . . . . . . . . 12 LEU CB . 52223 1 24 . 1 . 1 12 12 LEU N N 15 128.3422203 0.035584333 . . . . . . . 12 LEU N . 52223 1 25 . 1 . 1 13 13 TYR H H 1 7.927296338 0.01665146169 . . . . . . . 13 TYR H . 52223 1 26 . 1 . 1 13 13 TYR C C 13 173.1972422 . . . . . . . . 13 TYR C . 52223 1 27 . 1 . 1 13 13 TYR CA C 13 55.27325002 0.05914223564 . . . . . . . 13 TYR CA . 52223 1 28 . 1 . 1 13 13 TYR CB C 13 43.70369436 . . . . . . . . 13 TYR CB . 52223 1 29 . 1 . 1 13 13 TYR N N 15 110.59511 0.05378755466 . . . . . . . 13 TYR N . 52223 1 30 . 1 . 1 14 14 ASP H H 1 9.231715086 0.02250837836 . . . . . . . 14 ASP H . 52223 1 31 . 1 . 1 14 14 ASP C C 13 175.218629 . . . . . . . . 14 ASP C . 52223 1 32 . 1 . 1 14 14 ASP CA C 13 55.28937373 . . . . . . . . 14 ASP CA . 52223 1 33 . 1 . 1 14 14 ASP CB C 13 41.99560222 . . . . . . . . 14 ASP CB . 52223 1 34 . 1 . 1 14 14 ASP N N 15 117.9786509 0.1973927993 . . . . . . . 14 ASP N . 52223 1 35 . 1 . 1 15 15 TYR H H 1 9.446799051 0.01745338688 . . . . . . . 15 TYR H . 52223 1 36 . 1 . 1 15 15 TYR C C 13 171.6075427 0 . . . . . . . 15 TYR C . 52223 1 37 . 1 . 1 15 15 TYR CA C 13 56.2269407 . . . . . . . . 15 TYR CA . 52223 1 38 . 1 . 1 15 15 TYR CB C 13 43.33120005 . . . . . . . . 15 TYR CB . 52223 1 39 . 1 . 1 15 15 TYR N N 15 119.6671258 0.1039740936 . . . . . . . 15 TYR N . 52223 1 40 . 1 . 1 16 16 GLN H H 1 8.418074804 0.02313338 . . . . . . . 16 GLN H . 52223 1 41 . 1 . 1 16 16 GLN CA C 13 54.40601003 . . . . . . . . 16 GLN CA . 52223 1 42 . 1 . 1 16 16 GLN CB C 13 29.14659214 . . . . . . . . 16 GLN CB . 52223 1 43 . 1 . 1 16 16 GLN N N 15 127.8256004 0.07224870916 . . . . . . . 16 GLN N . 52223 1 44 . 1 . 1 17 17 GLU H H 1 8.731868314 0.006468556813 . . . . . . . 17 GLU H . 52223 1 45 . 1 . 1 17 17 GLU C C 13 174.9587563 . . . . . . . . 17 GLU C . 52223 1 46 . 1 . 1 17 17 GLU CA C 13 56.39251305 . . . . . . . . 17 GLU CA . 52223 1 47 . 1 . 1 17 17 GLU CB C 13 30.34007362 . . . . . . . . 17 GLU CB . 52223 1 48 . 1 . 1 17 17 GLU N N 15 123.3858543 0.0370080988 . . . . . . . 17 GLU N . 52223 1 49 . 1 . 1 18 18 LYS H H 1 9.746640605 0.01723883242 . . . . . . . 18 LYS H . 52223 1 50 . 1 . 1 18 18 LYS C C 13 176.8356627 . . . . . . . . 18 LYS C . 52223 1 51 . 1 . 1 18 18 LYS CA C 13 53.87405307 . . . . . . . . 18 LYS CA . 52223 1 52 . 1 . 1 18 18 LYS CB C 13 32.86108665 . . . . . . . . 18 LYS CB . 52223 1 53 . 1 . 1 18 18 LYS N N 15 120.675033 0.0647809268 . . . . . . . 18 LYS N . 52223 1 54 . 1 . 1 19 19 SER H H 1 8.187749483 0.004997260594 . . . . . . . 19 SER H . 52223 1 55 . 1 . 1 19 19 SER C C 13 175.4464607 . . . . . . . . 19 SER C . 52223 1 56 . 1 . 1 19 19 SER CA C 13 56.13228364 . . . . . . . . 19 SER CA . 52223 1 57 . 1 . 1 19 19 SER CB C 13 64.66959846 . . . . . . . . 19 SER CB . 52223 1 58 . 1 . 1 19 19 SER N N 15 113.2828739 0.1144785082 . . . . . . . 19 SER N . 52223 1 59 . 1 . 1 21 21 ALA H H 1 8.322728628 0.04181298811 . . . . . . . 21 ALA H . 52223 1 60 . 1 . 1 21 21 ALA C C 13 176.8933479 . . . . . . . . 21 ALA C . 52223 1 61 . 1 . 1 21 21 ALA CA C 13 51.47130861 . . . . . . . . 21 ALA CA . 52223 1 62 . 1 . 1 21 21 ALA CB C 13 18.53215687 . . . . . . . . 21 ALA CB . 52223 1 63 . 1 . 1 21 21 ALA N N 15 116.9679535 0.5552746354 . . . . . . . 21 ALA N . 52223 1 64 . 1 . 1 22 22 GLU H H 1 8.457162351 0.02104479319 . . . . . . . 22 GLU H . 52223 1 65 . 1 . 1 22 22 GLU C C 13 173.1730409 . . . . . . . . 22 GLU C . 52223 1 66 . 1 . 1 22 22 GLU CA C 13 55.92555098 . . . . . . . . 22 GLU CA . 52223 1 67 . 1 . 1 22 22 GLU CB C 13 33.62040475 . . . . . . . . 22 GLU CB . 52223 1 68 . 1 . 1 22 22 GLU N N 15 119.996802 0.09411525673 . . . . . . . 22 GLU N . 52223 1 69 . 1 . 1 23 23 VAL H H 1 8.650377029 0.01853223199 . . . . . . . 23 VAL H . 52223 1 70 . 1 . 1 23 23 VAL C C 13 170.1390886 0 . . . . . . . 23 VAL C . 52223 1 71 . 1 . 1 23 23 VAL CA C 13 59.93076644 . . . . . . . . 23 VAL CA . 52223 1 72 . 1 . 1 23 23 VAL CB C 13 35.15602376 . . . . . . . . 23 VAL CB . 52223 1 73 . 1 . 1 23 23 VAL N N 15 114.720976 0.2252858737 . . . . . . . 23 VAL N . 52223 1 74 . 1 . 1 24 24 THR H H 1 7.501645859 0.05721097902 . . . . . . . 24 THR H . 52223 1 75 . 1 . 1 24 24 THR C C 13 172.5882434 0 . . . . . . . 24 THR C . 52223 1 76 . 1 . 1 24 24 THR CA C 13 62.09583088 . . . . . . . . 24 THR CA . 52223 1 77 . 1 . 1 24 24 THR CB C 13 71.93698889 . . . . . . . . 24 THR CB . 52223 1 78 . 1 . 1 24 24 THR N N 15 118.7851313 0.09716909744 . . . . . . . 24 THR N . 52223 1 79 . 1 . 1 25 25 MET H H 1 10.33925912 0.02195950971 . . . . . . . 25 MET H . 52223 1 80 . 1 . 1 25 25 MET C C 13 171.3749935 0 . . . . . . . 25 MET C . 52223 1 81 . 1 . 1 25 25 MET CA C 13 54.9136114 0.07475211161 . . . . . . . 25 MET CA . 52223 1 82 . 1 . 1 25 25 MET CB C 13 35.95410227 . . . . . . . . 25 MET CB . 52223 1 83 . 1 . 1 25 25 MET N N 15 121.9469311 0.1241746687 . . . . . . . 25 MET N . 52223 1 84 . 1 . 1 26 26 LYS H H 1 9.835280684 0.04072456581 . . . . . . . 26 LYS H . 52223 1 85 . 1 . 1 26 26 LYS C C 13 173.7521632 0 . . . . . . . 26 LYS C . 52223 1 86 . 1 . 1 26 26 LYS CA C 13 54.76607449 . . . . . . . . 26 LYS CA . 52223 1 87 . 1 . 1 26 26 LYS CB C 13 34.26263803 . . . . . . . . 26 LYS CB . 52223 1 88 . 1 . 1 26 26 LYS N N 15 124.6136193 0.05387876203 . . . . . . . 26 LYS N . 52223 1 89 . 1 . 1 27 27 LYS H H 1 9.910226255 0.02395482493 . . . . . . . 27 LYS H . 52223 1 90 . 1 . 1 27 27 LYS C C 13 176.3271231 . . . . . . . . 27 LYS C . 52223 1 91 . 1 . 1 27 27 LYS CA C 13 58.10035442 . . . . . . . . 27 LYS CA . 52223 1 92 . 1 . 1 27 27 LYS CB C 13 32.06388332 . . . . . . . . 27 LYS CB . 52223 1 93 . 1 . 1 27 27 LYS N N 15 123.2200922 0.09095710227 . . . . . . . 27 LYS N . 52223 1 94 . 1 . 1 28 28 GLY H H 1 9.760916429 0.01588458089 . . . . . . . 28 GLY H . 52223 1 95 . 1 . 1 28 28 GLY C C 13 172.7186112 0 . . . . . . . 28 GLY C . 52223 1 96 . 1 . 1 28 28 GLY CA C 13 45.02112223 0.1225389456 . . . . . . . 28 GLY CA . 52223 1 97 . 1 . 1 28 28 GLY N N 15 116.884471 0.1328576706 . . . . . . . 28 GLY N . 52223 1 98 . 1 . 1 29 29 ASP H H 1 9.293493189 0.02418718037 . . . . . . . 29 ASP H . 52223 1 99 . 1 . 1 29 29 ASP CA C 13 54.22831954 0.1858554124 . . . . . . . 29 ASP CA . 52223 1 100 . 1 . 1 29 29 ASP CB C 13 41.98602247 . . . . . . . . 29 ASP CB . 52223 1 101 . 1 . 1 29 29 ASP N N 15 121.9627537 0.1315073847 . . . . . . . 29 ASP N . 52223 1 102 . 1 . 1 30 30 ILE H H 1 9.409349532 0.007514885415 . . . . . . . 30 ILE H . 52223 1 103 . 1 . 1 30 30 ILE C C 13 175.5350405 0 . . . . . . . 30 ILE C . 52223 1 104 . 1 . 1 30 30 ILE CA C 13 56.66738106 . . . . . . . . 30 ILE CA . 52223 1 105 . 1 . 1 30 30 ILE CB C 13 35.16977898 . . . . . . . . 30 ILE CB . 52223 1 106 . 1 . 1 30 30 ILE N N 15 120.4337818 0.09044571505 . . . . . . . 30 ILE N . 52223 1 107 . 1 . 1 31 31 LEU H H 1 10.49997536 0.03203865982 . . . . . . . 31 LEU H . 52223 1 108 . 1 . 1 31 31 LEU C C 13 175.0260679 . . . . . . . . 31 LEU C . 52223 1 109 . 1 . 1 31 31 LEU CA C 13 52.51854408 . . . . . . . . 31 LEU CA . 52223 1 110 . 1 . 1 31 31 LEU CB C 13 42.12111075 . . . . . . . . 31 LEU CB . 52223 1 111 . 1 . 1 31 31 LEU N N 15 130.4192016 0.09825131787 . . . . . . . 31 LEU N . 52223 1 112 . 1 . 1 32 32 THR H H 1 8.944801125 0.01508908506 . . . . . . . 32 THR H . 52223 1 113 . 1 . 1 32 32 THR CA C 13 62.87075623 . . . . . . . . 32 THR CA . 52223 1 114 . 1 . 1 32 32 THR CB C 13 69.62087326 . . . . . . . . 32 THR CB . 52223 1 115 . 1 . 1 32 32 THR N N 15 118.7052926 0.07502266196 . . . . . . . 32 THR N . 52223 1 116 . 1 . 1 33 33 LEU H H 1 9.912436242 0.0356105491 . . . . . . . 33 LEU H . 52223 1 117 . 1 . 1 33 33 LEU C C 13 173.261226 0 . . . . . . . 33 LEU C . 52223 1 118 . 1 . 1 33 33 LEU CA C 13 55.3191683 0.02366524218 . . . . . . . 33 LEU CA . 52223 1 119 . 1 . 1 33 33 LEU CB C 13 42.67276772 . . . . . . . . 33 LEU CB . 52223 1 120 . 1 . 1 33 33 LEU N N 15 130.2785579 0.02757576422 . . . . . . . 33 LEU N . 52223 1 121 . 1 . 1 34 34 LEU H H 1 9.902136428 0.0217695049 . . . . . . . 34 LEU H . 52223 1 122 . 1 . 1 34 34 LEU C C 13 175.9493464 . . . . . . . . 34 LEU C . 52223 1 123 . 1 . 1 34 34 LEU CA C 13 54.76518674 . . . . . . . . 34 LEU CA . 52223 1 124 . 1 . 1 34 34 LEU CB C 13 42.87013065 . . . . . . . . 34 LEU CB . 52223 1 125 . 1 . 1 34 34 LEU N N 15 126.4243996 0.06733783733 . . . . . . . 34 LEU N . 52223 1 126 . 1 . 1 35 35 ASN H H 1 8.279559893 0.02890490729 . . . . . . . 35 ASN H . 52223 1 127 . 1 . 1 35 35 ASN C C 13 173.0803544 0 . . . . . . . 35 ASN C . 52223 1 128 . 1 . 1 35 35 ASN CA C 13 53.11687678 0.2774593905 . . . . . . . 35 ASN CA . 52223 1 129 . 1 . 1 35 35 ASN CB C 13 37.45500378 . . . . . . . . 35 ASN CB . 52223 1 130 . 1 . 1 35 35 ASN N N 15 114.7566161 0.2368072944 . . . . . . . 35 ASN N . 52223 1 131 . 1 . 1 36 36 SER H H 1 10.21515298 0.02175979711 . . . . . . . 36 SER H . 52223 1 132 . 1 . 1 36 36 SER CA C 13 61.76845167 . . . . . . . . 36 SER CA . 52223 1 133 . 1 . 1 36 36 SER CB C 13 61.90750436 . . . . . . . . 36 SER CB . 52223 1 134 . 1 . 1 36 36 SER N N 15 125.7960598 0.005210491769 . . . . . . . 36 SER N . 52223 1 135 . 1 . 1 37 37 THR H H 1 9.140683812 0.01584650458 . . . . . . . 37 THR H . 52223 1 136 . 1 . 1 37 37 THR C C 13 174.6565213 0 . . . . . . . 37 THR C . 52223 1 137 . 1 . 1 37 37 THR CA C 13 65.23109148 . . . . . . . . 37 THR CA . 52223 1 138 . 1 . 1 37 37 THR CB C 13 71.1447041 . . . . . . . . 37 THR CB . 52223 1 139 . 1 . 1 37 37 THR N N 15 113.7231614 0.01951256488 . . . . . . . 37 THR N . 52223 1 140 . 1 . 1 38 38 ASN H H 1 10.18498525 0.01575309288 . . . . . . . 38 ASN H . 52223 1 141 . 1 . 1 38 38 ASN C C 13 173.2870648 0 . . . . . . . 38 ASN C . 52223 1 142 . 1 . 1 38 38 ASN CA C 13 56.2718908 . . . . . . . . 38 ASN CA . 52223 1 143 . 1 . 1 38 38 ASN N N 15 126.6311349 0.003334969768 . . . . . . . 38 ASN N . 52223 1 144 . 1 . 1 39 39 LYS H H 1 9.592752311 0.02082963681 . . . . . . . 39 LYS H . 52223 1 145 . 1 . 1 39 39 LYS C C 13 175.0856989 . . . . . . . . 39 LYS C . 52223 1 146 . 1 . 1 39 39 LYS CA C 13 57.95073696 0.07601388732 . . . . . . . 39 LYS CA . 52223 1 147 . 1 . 1 39 39 LYS CB C 13 32.36639781 . . . . . . . . 39 LYS CB . 52223 1 148 . 1 . 1 39 39 LYS N N 15 122.4978347 0.0282602768 . . . . . . . 39 LYS N . 52223 1 149 . 1 . 1 40 40 ASP H H 1 9.038642404 0.01471183628 . . . . . . . 40 ASP H . 52223 1 150 . 1 . 1 40 40 ASP C C 13 175.4316853 0 . . . . . . . 40 ASP C . 52223 1 151 . 1 . 1 40 40 ASP CA C 13 55.02939933 0.09067679043 . . . . . . . 40 ASP CA . 52223 1 152 . 1 . 1 40 40 ASP CB C 13 44.27200932 . . . . . . . . 40 ASP CB . 52223 1 153 . 1 . 1 40 40 ASP N N 15 116.2843542 0.08171995886 . . . . . . . 40 ASP N . 52223 1 154 . 1 . 1 41 41 TRP H H 1 9.344584878 0.03616387247 . . . . . . . 41 TRP H . 52223 1 155 . 1 . 1 41 41 TRP HE1 H 1 10.81911714 . . . . . . . . 41 TRP HE1 . 52223 1 156 . 1 . 1 41 41 TRP C C 13 172.6410948 0 . . . . . . . 41 TRP C . 52223 1 157 . 1 . 1 41 41 TRP CA C 13 56.08542217 0.03102416744 . . . . . . . 41 TRP CA . 52223 1 158 . 1 . 1 41 41 TRP CB C 13 32.51782433 . . . . . . . . 41 TRP CB . 52223 1 159 . 1 . 1 41 41 TRP N N 15 124.071616 0.05302850223 . . . . . . . 41 TRP N . 52223 1 160 . 1 . 1 41 41 TRP NE1 N 15 128.6362321 . . . . . . . . 41 TRP NE1 . 52223 1 161 . 1 . 1 42 42 TRP H H 1 10.18487342 0.02298103179 . . . . . . . 42 TRP H . 52223 1 162 . 1 . 1 42 42 TRP HE1 H 1 10.27558655 . . . . . . . . 42 TRP HE1 . 52223 1 163 . 1 . 1 42 42 TRP C C 13 173.0803544 0 . . . . . . . 42 TRP C . 52223 1 164 . 1 . 1 42 42 TRP CA C 13 53.69467764 0.09619201129 . . . . . . . 42 TRP CA . 52223 1 165 . 1 . 1 42 42 TRP CB C 13 31.86156124 . . . . . . . . 42 TRP CB . 52223 1 166 . 1 . 1 42 42 TRP N N 15 124.804454 0.02542217097 . . . . . . . 42 TRP N . 52223 1 167 . 1 . 1 42 42 TRP NE1 N 15 129.9668453 . . . . . . . . 42 TRP NE1 . 52223 1 168 . 1 . 1 43 43 LYS H H 1 9.852917846 0.04341504829 . . . . . . . 43 LYS H . 52223 1 169 . 1 . 1 43 43 LYS C C 13 174.1139064 0 . . . . . . . 43 LYS C . 52223 1 170 . 1 . 1 43 43 LYS CA C 13 54.91245693 0.06982474577 . . . . . . . 43 LYS CA . 52223 1 171 . 1 . 1 43 43 LYS CB C 13 33.96767851 . . . . . . . . 43 LYS CB . 52223 1 172 . 1 . 1 43 43 LYS N N 15 124.6667821 0.1208480864 . . . . . . . 43 LYS N . 52223 1 173 . 1 . 1 44 44 VAL H H 1 10.36494416 0.01894826214 . . . . . . . 44 VAL H . 52223 1 174 . 1 . 1 44 44 VAL CA C 13 56.68404579 2.070499031 . . . . . . . 44 VAL CA . 52223 1 175 . 1 . 1 44 44 VAL CB C 13 36.77203619 . . . . . . . . 44 VAL CB . 52223 1 176 . 1 . 1 44 44 VAL N N 15 123.036715 0.03593131981 . . . . . . . 44 VAL N . 52223 1 177 . 1 . 1 45 45 GLU H H 1 9.68579398 0.0314064662 . . . . . . . 45 GLU H . 52223 1 178 . 1 . 1 45 45 GLU C C 13 173.8555184 0 . . . . . . . 45 GLU C . 52223 1 179 . 1 . 1 45 45 GLU CA C 13 58.3450719 . . . . . . . . 45 GLU CA . 52223 1 180 . 1 . 1 45 45 GLU CB C 13 33.01708861 . . . . . . . . 45 GLU CB . 52223 1 181 . 1 . 1 45 45 GLU N N 15 120.6802583 0.06430933365 . . . . . . . 45 GLU N . 52223 1 182 . 1 . 1 46 46 VAL H H 1 9.714472373 0.02610872196 . . . . . . . 46 VAL H . 52223 1 183 . 1 . 1 46 46 VAL CA C 13 60.45354999 . . . . . . . . 46 VAL CA . 52223 1 184 . 1 . 1 46 46 VAL CB C 13 32.68669251 . . . . . . . . 46 VAL CB . 52223 1 185 . 1 . 1 46 46 VAL N N 15 126.8281825 0.0834872748 . . . . . . . 46 VAL N . 52223 1 186 . 1 . 1 49 49 ARG H H 1 9.126582156 0.02818709111 . . . . . . . 49 ARG H . 52223 1 187 . 1 . 1 49 49 ARG C C 13 173.1936156 . . . . . . . . 49 ARG C . 52223 1 188 . 1 . 1 49 49 ARG CA C 13 55.1655275 0.1090059903 . . . . . . . 49 ARG CA . 52223 1 189 . 1 . 1 49 49 ARG CB C 13 33.5750432 . . . . . . . . 49 ARG CB . 52223 1 190 . 1 . 1 49 49 ARG N N 15 120.9457252 0.09482466452 . . . . . . . 49 ARG N . 52223 1 191 . 1 . 1 50 50 GLN H H 1 9.279430063 0.02107053418 . . . . . . . 50 GLN H . 52223 1 192 . 1 . 1 50 50 GLN C C 13 174.662927 . . . . . . . . 50 GLN C . 52223 1 193 . 1 . 1 50 50 GLN CA C 13 53.6769177 0.02562013393 . . . . . . . 50 GLN CA . 52223 1 194 . 1 . 1 50 50 GLN CB C 13 31.48774407 . . . . . . . . 50 GLN CB . 52223 1 195 . 1 . 1 50 50 GLN N N 15 117.7669433 0.04725456107 . . . . . . . 50 GLN N . 52223 1 196 . 1 . 1 51 51 GLY H H 1 9.501153694 0.02087246109 . . . . . . . 51 GLY H . 52223 1 197 . 1 . 1 51 51 GLY C C 13 169.4073826 . . . . . . . . 51 GLY C . 52223 1 198 . 1 . 1 51 51 GLY CA C 13 45.61066443 0.392270962 . . . . . . . 51 GLY CA . 52223 1 199 . 1 . 1 51 51 GLY N N 15 107.4393834 0.09004397175 . . . . . . . 51 GLY N . 52223 1 200 . 1 . 1 52 52 PHE H H 1 10.15033239 0.01495280255 . . . . . . . 52 PHE H . 52223 1 201 . 1 . 1 52 52 PHE C C 13 174.0886395 . . . . . . . . 52 PHE C . 52223 1 202 . 1 . 1 52 52 PHE CA C 13 59.18487008 0.01796946016 . . . . . . . 52 PHE CA . 52223 1 203 . 1 . 1 52 52 PHE CB C 13 41.77537679 . . . . . . . . 52 PHE CB . 52223 1 204 . 1 . 1 52 52 PHE N N 15 120.0960845 0.04656577575 . . . . . . . 52 PHE N . 52223 1 205 . 1 . 1 53 53 VAL H H 1 9.694641407 0.02085350629 . . . . . . . 53 VAL H . 52223 1 206 . 1 . 1 53 53 VAL C C 13 176.3676922 . . . . . . . . 53 VAL C . 52223 1 207 . 1 . 1 53 53 VAL CA C 13 57.57401984 . . . . . . . . 53 VAL CA . 52223 1 208 . 1 . 1 53 53 VAL CB C 13 33.16048893 . . . . . . . . 53 VAL CB . 52223 1 209 . 1 . 1 53 53 VAL N N 15 111.9181464 0.2234473197 . . . . . . . 53 VAL N . 52223 1 210 . 1 . 1 55 55 ALA H H 1 8.341798933 0.01944483637 . . . . . . . 55 ALA H . 52223 1 211 . 1 . 1 55 55 ALA C C 13 177.6316213 . . . . . . . . 55 ALA C . 52223 1 212 . 1 . 1 55 55 ALA CA C 13 54.92752214 . . . . . . . . 55 ALA CA . 52223 1 213 . 1 . 1 55 55 ALA CB C 13 15.75137953 . . . . . . . . 55 ALA CB . 52223 1 214 . 1 . 1 55 55 ALA N N 15 130.2045981 0.1035832722 . . . . . . . 55 ALA N . 52223 1 215 . 1 . 1 56 56 ALA H H 1 8.900061804 0.0210190249 . . . . . . . 56 ALA H . 52223 1 216 . 1 . 1 56 56 ALA C C 13 176.343174 . . . . . . . . 56 ALA C . 52223 1 217 . 1 . 1 56 56 ALA CA C 13 52.93061062 0.04798034489 . . . . . . . 56 ALA CA . 52223 1 218 . 1 . 1 56 56 ALA CB C 13 17.79006712 . . . . . . . . 56 ALA CB . 52223 1 219 . 1 . 1 56 56 ALA N N 15 113.9986018 0.08204093228 . . . . . . . 56 ALA N . 52223 1 220 . 1 . 1 57 57 TYR H H 1 8.327759376 0.02584060279 . . . . . . . 57 TYR H . 52223 1 221 . 1 . 1 57 57 TYR CA C 13 55.2373136 . . . . . . . . 57 TYR CA . 52223 1 222 . 1 . 1 57 57 TYR CB C 13 40.61576074 . . . . . . . . 57 TYR CB . 52223 1 223 . 1 . 1 57 57 TYR N N 15 114.9766227 0.1454068621 . . . . . . . 57 TYR N . 52223 1 224 . 1 . 1 58 58 VAL H H 1 8.299046674 0.01017123176 . . . . . . . 58 VAL H . 52223 1 225 . 1 . 1 58 58 VAL C C 13 175.2520953 . . . . . . . . 58 VAL C . 52223 1 226 . 1 . 1 58 58 VAL CA C 13 57.69177742 . . . . . . . . 58 VAL CA . 52223 1 227 . 1 . 1 58 58 VAL CB C 13 35.15404887 . . . . . . . . 58 VAL CB . 52223 1 228 . 1 . 1 58 58 VAL N N 15 111.6669241 0.04467608152 . . . . . . . 58 VAL N . 52223 1 229 . 1 . 1 59 59 LYS H H 1 9.664640901 0.01328157957 . . . . . . . 59 LYS H . 52223 1 230 . 1 . 1 59 59 LYS C C 13 175.5092017 0 . . . . . . . 59 LYS C . 52223 1 231 . 1 . 1 59 59 LYS CA C 13 54.18673573 . . . . . . . . 59 LYS CA . 52223 1 232 . 1 . 1 59 59 LYS CB C 13 36.75063481 . . . . . . . . 59 LYS CB . 52223 1 233 . 1 . 1 59 59 LYS N N 15 120.8751149 0.1872934218 . . . . . . . 59 LYS N . 52223 1 234 . 1 . 1 60 60 LYS H H 1 10.12404507 0.02967027409 . . . . . . . 60 LYS H . 52223 1 235 . 1 . 1 60 60 LYS C C 13 175.4058465 0 . . . . . . . 60 LYS C . 52223 1 236 . 1 . 1 60 60 LYS CA C 13 58.46447586 . . . . . . . . 60 LYS CA . 52223 1 237 . 1 . 1 60 60 LYS CB C 13 32.81922285 . . . . . . . . 60 LYS CB . 52223 1 238 . 1 . 1 60 60 LYS N N 15 127.009326 0.05311683776 . . . . . . . 60 LYS N . 52223 1 239 . 1 . 1 61 61 LEU H H 1 9.452944118 0.04459930159 . . . . . . . 61 LEU H . 52223 1 240 . 1 . 1 61 61 LEU CA C 13 54.24227751 . . . . . . . . 61 LEU CA . 52223 1 241 . 1 . 1 61 61 LEU CB C 13 41.39360925 . . . . . . . . 61 LEU CB . 52223 1 242 . 1 . 1 61 61 LEU N N 15 123.7925511 0.0752876815 . . . . . . . 61 LEU N . 52223 1 stop_ save_