data_31226 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 31226 _Entry.Title ; GRN-P4A isomer 1, granulin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2025-01-19 _Entry.Accession_date 2025-01-19 _Entry.Last_release_date 2025-06-20 _Entry.Original_release_date 2025-06-20 _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 NMR' _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 T. Raffaelli T. . . . 31226 2 N. Daly N. . . . 31226 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID CYTOKINE . 31226 PROTEIN . 31226 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 31226 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 64 31226 '15N chemical shifts' 23 31226 '1H chemical shifts' 137 31226 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 . . 2025-07-01 . original BMRB . 31226 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 9MXF 'BMRB Entry Tracking System' 31226 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 31226 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 40480634 _Citation.DOI 10.1016/j.jbc.2025.110340 _Citation.Full_citation . _Citation.Title ; Topological isomers of a potent wound healing peptide: structural insights and implications for bioactivity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM JBCHA3 _Citation.Journal_ISSN 1083-351X _Citation.Journal_CSD 0071 _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 110340 _Citation.Page_last 110340 _Citation.Year 2025 _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 T. Raffaelli T. . . . 31226 1 2 D. Wilson D. T. . . 31226 1 3 M. Mobli M. . . . 31226 1 4 M. Smout M. J. . . 31226 1 5 G. Zhao G. . . . 31226 1 6 R. Takjoo R. . . . 31226 1 7 P. Bansal P. S. . . 31226 1 8 R. Yu R. . . . 31226 1 9 Z. Zhang Z. . . . 31226 1 10 A. Loukas A. . . . 31226 1 11 N. Daly N. L. . . 31226 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 31226 _Assembly.ID 1 _Assembly.Name 'Granulin peptide' _Assembly.BMRB_code . _Assembly.Number_of_components . _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds . _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Entity_assembly.ID _Entity_assembly.Entity_assembly_name _Entity_assembly.Entity_ID _Entity_assembly.Entity_label _Entity_assembly.Asym_ID _Entity_assembly.PDB_chain_ID _Entity_assembly.Experimental_data_reported _Entity_assembly.Physical_state _Entity_assembly.Conformational_isomer _Entity_assembly.Chemical_exchange_state _Entity_assembly.Magnetic_equivalence_group_code _Entity_assembly.Role _Entity_assembly.Details _Entity_assembly.Entry_ID _Entity_assembly.Assembly_ID 1 unit_1 1 $entity_1 A A yes . . . . . . 31226 1 stop_ loop_ _Bond.ID _Bond.Type _Bond.Value_order _Bond.Assembly_atom_ID_1 _Bond.Entity_assembly_ID_1 _Bond.Entity_assembly_name_1 _Bond.Entity_ID_1 _Bond.Comp_ID_1 _Bond.Comp_index_ID_1 _Bond.Seq_ID_1 _Bond.Atom_ID_1 _Bond.Assembly_atom_ID_2 _Bond.Entity_assembly_ID_2 _Bond.Entity_assembly_name_2 _Bond.Entity_ID_2 _Bond.Comp_ID_2 _Bond.Comp_index_ID_2 _Bond.Seq_ID_2 _Bond.Atom_ID_2 _Bond.Auth_entity_assembly_ID_1 _Bond.Auth_entity_assembly_name_1 _Bond.Auth_asym_ID_1 _Bond.Auth_seq_ID_1 _Bond.Auth_comp_ID_1 _Bond.Auth_atom_ID_1 _Bond.Auth_entity_assembly_ID_2 _Bond.Auth_entity_assembly_name_2 _Bond.Auth_asym_ID_2 _Bond.Auth_seq_ID_2 _Bond.Auth_comp_ID_2 _Bond.Auth_atom_ID_2 _Bond.Entry_ID _Bond.Assembly_ID 1 disulfide single . 1 . 1 CYS 1 1 SG . 1 . 1 CYS 14 14 SG . . . . . . . . . . . . 31226 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 31226 1 3 disulfide single . 1 . 1 CYS 15 15 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . . . 31226 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 31226 _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 A _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; CPDAVYTCRPGQTCCRGLHG YGCC ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer no _Entity.Nstd_chirality . _Entity.Nstd_linkage no _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment 'residues 30-53' _Entity.Mutation P4A _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2566.981 _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 . CYS . 31226 1 2 . PRO . 31226 1 3 . ASP . 31226 1 4 . ALA . 31226 1 5 . VAL . 31226 1 6 . TYR . 31226 1 7 . THR . 31226 1 8 . CYS . 31226 1 9 . ARG . 31226 1 10 . PRO . 31226 1 11 . GLY . 31226 1 12 . GLN . 31226 1 13 . THR . 31226 1 14 . CYS . 31226 1 15 . CYS . 31226 1 16 . ARG . 31226 1 17 . GLY . 31226 1 18 . LEU . 31226 1 19 . HIS . 31226 1 20 . GLY . 31226 1 21 . TYR . 31226 1 22 . GLY . 31226 1 23 . CYS . 31226 1 24 . CYS . 31226 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 . CYS 1 1 31226 1 . PRO 2 2 31226 1 . ASP 3 3 31226 1 . ALA 4 4 31226 1 . VAL 5 5 31226 1 . TYR 6 6 31226 1 . THR 7 7 31226 1 . CYS 8 8 31226 1 . ARG 9 9 31226 1 . PRO 10 10 31226 1 . GLY 11 11 31226 1 . GLN 12 12 31226 1 . THR 13 13 31226 1 . CYS 14 14 31226 1 . CYS 15 15 31226 1 . ARG 16 16 31226 1 . GLY 17 17 31226 1 . LEU 18 18 31226 1 . HIS 19 19 31226 1 . GLY 20 20 31226 1 . TYR 21 21 31226 1 . GLY 22 22 31226 1 . CYS 23 23 31226 1 . CYS 24 24 31226 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 31226 _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 . 6198 organism . 'Opisthorchis viverrini' flatworms . . Eukaryota Metazoa Opisthorchis viverrini . . . . . . . . . . . . . 31226 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 31226 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . 31226 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 31226 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '0.2 mM peptide, 90% H2O/10% D2O' _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 peptide 'natural abundance' . . 1 $entity_1 . . 0.2 . . mM . . . . 31226 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 31226 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 . M 31226 1 pH 5 . pH 31226 1 pressure 1 . atm 31226 1 temperature 290 . K 31226 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 31226 _Software.ID 1 _Software.Type . _Software.Name TopSpin _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 31226 1 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID collection . 31226 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 31226 _Software.ID 2 _Software.Type . _Software.Name 'CcpNmr Analysis' _Software.Version 3.98.15 _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 31226 2 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID 'data analysis' . 31226 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 31226 _Software.ID 3 _Software.Type . _Software.Name CYANA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 31226 3 stop_ loop_ _Task.Task _Task.Software_module _Task.Entry_ID _Task.Software_ID refinement . 31226 3 'structure calculation' . 31226 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 31226 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AVANCE _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 31226 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 NMR_spectrometer_1 Bruker AVANCE . 600 . . . 31226 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 31226 _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 COSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31226 1 2 '2D TOCSY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31226 1 3 '2D NOESY' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31226 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31226 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . . . 1 $sample_1 anisotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . . 31226 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 31226 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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 0.000 external indirect 0.251449530 . . . . . 31226 1 H 1 DSS 'methyl protons' . . . . ppm 0.000 external indirect 1.0 . . . . . 31226 1 N 15 DSS 'methyl protons' . . . . ppm 0.000 external indirect 0.101329118 . . . . . 31226 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 31226 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 COSY' . . . 31226 1 2 '2D TOCSY' . . . 31226 1 3 '2D NOESY' . . . 31226 1 4 '2D 1H-13C HSQC' . . . 31226 1 5 '2D 1H-15N HSQC' . . . 31226 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 1 1 CYS HA H 1 4.418 0.020 . 1 . . . . A 1 CYS HA . 31226 1 2 . 1 . 1 1 1 CYS HB2 H 1 2.806 0.020 . 2 . . . . A 1 CYS HB2 . 31226 1 3 . 1 . 1 1 1 CYS HB3 H 1 3.578 0.020 . 2 . . . . A 1 CYS HB3 . 31226 1 4 . 1 . 1 1 1 CYS CA C 13 56.810 0.400 . 1 . . . . A 1 CYS CA . 31226 1 5 . 1 . 1 1 1 CYS CB C 13 38.117 0.400 . 1 . . . . A 1 CYS CB . 31226 1 6 . 1 . 1 2 2 PRO HA H 1 4.083 0.020 . 1 . . . . A 2 PRO HA . 31226 1 7 . 1 . 1 2 2 PRO HB2 H 1 1.935 0.020 . 2 . . . . A 2 PRO HB2 . 31226 1 8 . 1 . 1 2 2 PRO HB3 H 1 1.030 0.020 . 2 . . . . A 2 PRO HB3 . 31226 1 9 . 1 . 1 2 2 PRO HG2 H 1 1.717 0.020 . 2 . . . . A 2 PRO HG2 . 31226 1 10 . 1 . 1 2 2 PRO HG3 H 1 1.629 0.020 . 2 . . . . A 2 PRO HG3 . 31226 1 11 . 1 . 1 2 2 PRO HD2 H 1 3.367 0.020 . 2 . . . . A 2 PRO HD2 . 31226 1 12 . 1 . 1 2 2 PRO HD3 H 1 3.233 0.020 . 2 . . . . A 2 PRO HD3 . 31226 1 13 . 1 . 1 2 2 PRO CA C 13 61.571 0.400 . 1 . . . . A 2 PRO CA . 31226 1 14 . 1 . 1 2 2 PRO CB C 13 31.079 0.400 . 1 . . . . A 2 PRO CB . 31226 1 15 . 1 . 1 2 2 PRO CG C 13 24.145 0.400 . 1 . . . . A 2 PRO CG . 31226 1 16 . 1 . 1 2 2 PRO CD C 13 49.028 0.400 . 1 . . . . A 2 PRO CD . 31226 1 17 . 1 . 1 3 3 ASP HA H 1 4.250 0.020 . 1 . . . . A 3 ASP HA . 31226 1 18 . 1 . 1 3 3 ASP HB2 H 1 2.858 0.020 . 2 . . . . A 3 ASP HB2 . 31226 1 19 . 1 . 1 3 3 ASP HB3 H 1 2.701 0.020 . 2 . . . . A 3 ASP HB3 . 31226 1 20 . 1 . 1 3 3 ASP CA C 13 53.742 0.400 . 1 . . . . A 3 ASP CA . 31226 1 21 . 1 . 1 3 3 ASP CB C 13 40.564 0.400 . 1 . . . . A 3 ASP CB . 31226 1 22 . 1 . 1 4 4 ALA H H 1 8.649 0.020 . 1 . . . . A 4 ALA H . 31226 1 23 . 1 . 1 4 4 ALA HA H 1 4.343 0.020 . 1 . . . . A 4 ALA HA . 31226 1 24 . 1 . 1 4 4 ALA HB1 H 1 1.296 0.020 . 1 . . . . A 4 ALA HB1 . 31226 1 25 . 1 . 1 4 4 ALA HB2 H 1 1.296 0.020 . 1 . . . . A 4 ALA HB2 . 31226 1 26 . 1 . 1 4 4 ALA HB3 H 1 1.296 0.020 . 1 . . . . A 4 ALA HB3 . 31226 1 27 . 1 . 1 4 4 ALA CA C 13 52.252 0.400 . 1 . . . . A 4 ALA CA . 31226 1 28 . 1 . 1 4 4 ALA CB C 13 19.461 0.400 . 1 . . . . A 4 ALA CB . 31226 1 29 . 1 . 1 4 4 ALA N N 15 124.224 0.400 . 1 . . . . A 4 ALA N . 31226 1 30 . 1 . 1 5 5 VAL H H 1 8.154 0.020 . 1 . . . . A 5 VAL H . 31226 1 31 . 1 . 1 5 5 VAL HA H 1 4.015 0.020 . 1 . . . . A 5 VAL HA . 31226 1 32 . 1 . 1 5 5 VAL HB H 1 1.940 0.020 . 1 . . . . A 5 VAL HB . 31226 1 33 . 1 . 1 5 5 VAL HG11 H 1 0.823 0.020 . 2 . . . . A 5 VAL HG11 . 31226 1 34 . 1 . 1 5 5 VAL HG12 H 1 0.823 0.020 . 2 . . . . A 5 VAL HG12 . 31226 1 35 . 1 . 1 5 5 VAL HG13 H 1 0.823 0.020 . 2 . . . . A 5 VAL HG13 . 31226 1 36 . 1 . 1 5 5 VAL HG21 H 1 0.880 0.020 . 2 . . . . A 5 VAL HG21 . 31226 1 37 . 1 . 1 5 5 VAL HG22 H 1 0.880 0.020 . 2 . . . . A 5 VAL HG22 . 31226 1 38 . 1 . 1 5 5 VAL HG23 H 1 0.880 0.020 . 2 . . . . A 5 VAL HG23 . 31226 1 39 . 1 . 1 5 5 VAL CA C 13 62.312 0.400 . 1 . . . . A 5 VAL CA . 31226 1 40 . 1 . 1 5 5 VAL CB C 13 33.087 0.400 . 1 . . . . A 5 VAL CB . 31226 1 41 . 1 . 1 5 5 VAL CG1 C 13 21.068 0.400 . 2 . . . . A 5 VAL CG1 . 31226 1 42 . 1 . 1 5 5 VAL CG2 C 13 20.943 0.400 . 2 . . . . A 5 VAL CG2 . 31226 1 43 . 1 . 1 5 5 VAL N N 15 120.052 0.400 . 1 . . . . A 5 VAL N . 31226 1 44 . 1 . 1 6 6 TYR H H 1 8.429 0.020 . 1 . . . . A 6 TYR H . 31226 1 45 . 1 . 1 6 6 TYR HA H 1 4.614 0.020 . 1 . . . . A 6 TYR HA . 31226 1 46 . 1 . 1 6 6 TYR HB2 H 1 2.879 0.020 . 2 . . . . A 6 TYR HB2 . 31226 1 47 . 1 . 1 6 6 TYR HB3 H 1 3.040 0.020 . 2 . . . . A 6 TYR HB3 . 31226 1 48 . 1 . 1 6 6 TYR HD1 H 1 7.095 0.020 . 1 . . . . A 6 TYR HD1 . 31226 1 49 . 1 . 1 6 6 TYR HD2 H 1 7.095 0.020 . 1 . . . . A 6 TYR HD2 . 31226 1 50 . 1 . 1 6 6 TYR HE1 H 1 6.809 0.020 . 1 . . . . A 6 TYR HE1 . 31226 1 51 . 1 . 1 6 6 TYR HE2 H 1 6.809 0.020 . 1 . . . . A 6 TYR HE2 . 31226 1 52 . 1 . 1 6 6 TYR CA C 13 57.734 0.400 . 1 . . . . A 6 TYR CA . 31226 1 53 . 1 . 1 6 6 TYR CB C 13 39.405 0.400 . 1 . . . . A 6 TYR CB . 31226 1 54 . 1 . 1 6 6 TYR CD2 C 13 133.309 0.400 . 3 . . . . A 6 TYR CD2 . 31226 1 55 . 1 . 1 6 6 TYR CE2 C 13 118.447 0.400 . 3 . . . . A 6 TYR CE2 . 31226 1 56 . 1 . 1 6 6 TYR N N 15 125.024 0.400 . 1 . . . . A 6 TYR N . 31226 1 57 . 1 . 1 7 7 THR H H 1 8.013 0.020 . 1 . . . . A 7 THR H . 31226 1 58 . 1 . 1 7 7 THR HA H 1 4.369 0.020 . 1 . . . . A 7 THR HA . 31226 1 59 . 1 . 1 7 7 THR HB H 1 4.141 0.020 . 1 . . . . A 7 THR HB . 31226 1 60 . 1 . 1 7 7 THR HG21 H 1 1.169 0.020 . 1 . . . . A 7 THR HG21 . 31226 1 61 . 1 . 1 7 7 THR HG22 H 1 1.169 0.020 . 1 . . . . A 7 THR HG22 . 31226 1 62 . 1 . 1 7 7 THR HG23 H 1 1.169 0.020 . 1 . . . . A 7 THR HG23 . 31226 1 63 . 1 . 1 7 7 THR CA C 13 61.512 0.400 . 1 . . . . A 7 THR CA . 31226 1 64 . 1 . 1 7 7 THR CB C 13 70.153 0.400 . 1 . . . . A 7 THR CB . 31226 1 65 . 1 . 1 7 7 THR CG2 C 13 21.799 0.400 . 1 . . . . A 7 THR CG2 . 31226 1 66 . 1 . 1 7 7 THR N N 15 115.869 0.400 . 1 . . . . A 7 THR N . 31226 1 67 . 1 . 1 8 8 CYS H H 1 8.399 0.020 . 1 . . . . A 8 CYS H . 31226 1 68 . 1 . 1 8 8 CYS HA H 1 4.945 0.020 . 1 . . . . A 8 CYS HA . 31226 1 69 . 1 . 1 8 8 CYS HB2 H 1 2.571 0.020 . 2 . . . . A 8 CYS HB2 . 31226 1 70 . 1 . 1 8 8 CYS HB3 H 1 3.267 0.020 . 2 . . . . A 8 CYS HB3 . 31226 1 71 . 1 . 1 8 8 CYS CA C 13 55.878 0.400 . 1 . . . . A 8 CYS CA . 31226 1 72 . 1 . 1 8 8 CYS CB C 13 38.217 0.400 . 1 . . . . A 8 CYS CB . 31226 1 73 . 1 . 1 8 8 CYS N N 15 121.166 0.400 . 1 . . . . A 8 CYS N . 31226 1 74 . 1 . 1 9 9 ARG H H 1 8.496 0.020 . 1 . . . . A 9 ARG H . 31226 1 75 . 1 . 1 9 9 ARG HA H 1 4.502 0.020 . 1 . . . . A 9 ARG HA . 31226 1 76 . 1 . 1 9 9 ARG HB2 H 1 1.880 0.020 . 2 . . . . A 9 ARG HB2 . 31226 1 77 . 1 . 1 9 9 ARG HB3 H 1 1.705 0.020 . 2 . . . . A 9 ARG HB3 . 31226 1 78 . 1 . 1 9 9 ARG HG2 H 1 1.595 0.020 . 2 . . . . A 9 ARG HG2 . 31226 1 79 . 1 . 1 9 9 ARG HG3 H 1 1.595 0.020 . 2 . . . . A 9 ARG HG3 . 31226 1 80 . 1 . 1 9 9 ARG HD2 H 1 3.202 0.020 . 2 . . . . A 9 ARG HD2 . 31226 1 81 . 1 . 1 9 9 ARG HD3 H 1 3.202 0.020 . 2 . . . . A 9 ARG HD3 . 31226 1 82 . 1 . 1 9 9 ARG HE H 1 7.234 0.020 . 1 . . . . A 9 ARG HE . 31226 1 83 . 1 . 1 9 9 ARG CA C 13 55.297 0.400 . 1 . . . . A 9 ARG CA . 31226 1 84 . 1 . 1 9 9 ARG CB C 13 28.818 0.400 . 1 . . . . A 9 ARG CB . 31226 1 85 . 1 . 1 9 9 ARG CG C 13 27.264 0.400 . 1 . . . . A 9 ARG CG . 31226 1 86 . 1 . 1 9 9 ARG CD C 13 43.612 0.400 . 1 . . . . A 9 ARG CD . 31226 1 87 . 1 . 1 9 9 ARG N N 15 122.288 0.400 . 1 . . . . A 9 ARG N . 31226 1 88 . 1 . 1 9 9 ARG NE N 15 125.577 0.400 . 1 . . . . A 9 ARG NE . 31226 1 89 . 1 . 1 10 10 PRO HA H 1 4.359 0.020 . 1 . . . . A 10 PRO HA . 31226 1 90 . 1 . 1 10 10 PRO HB2 H 1 2.337 0.020 . 2 . . . . A 10 PRO HB2 . 31226 1 91 . 1 . 1 10 10 PRO HB3 H 1 1.873 0.020 . 2 . . . . A 10 PRO HB3 . 31226 1 92 . 1 . 1 10 10 PRO HG2 H 1 2.151 0.020 . 2 . . . . A 10 PRO HG2 . 31226 1 93 . 1 . 1 10 10 PRO HG3 H 1 2.025 0.020 . 2 . . . . A 10 PRO HG3 . 31226 1 94 . 1 . 1 10 10 PRO HD2 H 1 3.866 0.020 . 2 . . . . A 10 PRO HD2 . 31226 1 95 . 1 . 1 10 10 PRO HD3 H 1 3.577 0.020 . 2 . . . . A 10 PRO HD3 . 31226 1 96 . 1 . 1 10 10 PRO CA C 13 64.667 0.400 . 1 . . . . A 10 PRO CA . 31226 1 97 . 1 . 1 10 10 PRO CB C 13 31.641 0.400 . 1 . . . . A 10 PRO CB . 31226 1 98 . 1 . 1 10 10 PRO CG C 13 28.064 0.400 . 1 . . . . A 10 PRO CG . 31226 1 99 . 1 . 1 10 10 PRO CD C 13 50.608 0.400 . 1 . . . . A 10 PRO CD . 31226 1 100 . 1 . 1 11 11 GLY H H 1 8.906 0.020 . 1 . . . . A 11 GLY H . 31226 1 101 . 1 . 1 11 11 GLY HA2 H 1 4.334 0.020 . 2 . . . . A 11 GLY HA2 . 31226 1 102 . 1 . 1 11 11 GLY HA3 H 1 3.672 0.020 . 2 . . . . A 11 GLY HA3 . 31226 1 103 . 1 . 1 11 11 GLY CA C 13 45.220 0.400 . 1 . . . . A 11 GLY CA . 31226 1 104 . 1 . 1 11 11 GLY N N 15 113.619 0.400 . 1 . . . . A 11 GLY N . 31226 1 105 . 1 . 1 12 12 GLN H H 1 8.175 0.020 . 1 . . . . A 12 GLN H . 31226 1 106 . 1 . 1 12 12 GLN HA H 1 4.877 0.020 . 1 . . . . A 12 GLN HA . 31226 1 107 . 1 . 1 12 12 GLN HB2 H 1 2.005 0.020 . 2 . . . . A 12 GLN HB2 . 31226 1 108 . 1 . 1 12 12 GLN HB3 H 1 2.005 0.020 . 2 . . . . A 12 GLN HB3 . 31226 1 109 . 1 . 1 12 12 GLN HG2 H 1 2.356 0.020 . 2 . . . . A 12 GLN HG2 . 31226 1 110 . 1 . 1 12 12 GLN HG3 H 1 2.250 0.020 . 2 . . . . A 12 GLN HG3 . 31226 1 111 . 1 . 1 12 12 GLN HE21 H 1 7.656 0.020 . 2 . . . . A 12 GLN HE21 . 31226 1 112 . 1 . 1 12 12 GLN HE22 H 1 6.719 0.020 . 2 . . . . A 12 GLN HE22 . 31226 1 113 . 1 . 1 12 12 GLN CB C 13 31.993 0.400 . 1 . . . . A 12 GLN CB . 31226 1 114 . 1 . 1 12 12 GLN CG C 13 34.346 0.400 . 1 . . . . A 12 GLN CG . 31226 1 115 . 1 . 1 12 12 GLN N N 15 118.771 0.400 . 1 . . . . A 12 GLN N . 31226 1 116 . 1 . 1 12 12 GLN NE2 N 15 112.178 0.400 . 1 . . . . A 12 GLN NE2 . 31226 1 117 . 1 . 1 13 13 THR H H 1 9.009 0.020 . 1 . . . . A 13 THR H . 31226 1 118 . 1 . 1 13 13 THR HA H 1 4.598 0.020 . 1 . . . . A 13 THR HA . 31226 1 119 . 1 . 1 13 13 THR HB H 1 4.104 0.020 . 1 . . . . A 13 THR HB . 31226 1 120 . 1 . 1 13 13 THR HG21 H 1 1.192 0.020 . 1 . . . . A 13 THR HG21 . 31226 1 121 . 1 . 1 13 13 THR HG22 H 1 1.192 0.020 . 1 . . . . A 13 THR HG22 . 31226 1 122 . 1 . 1 13 13 THR HG23 H 1 1.192 0.020 . 1 . . . . A 13 THR HG23 . 31226 1 123 . 1 . 1 13 13 THR CA C 13 60.706 0.400 . 1 . . . . A 13 THR CA . 31226 1 124 . 1 . 1 13 13 THR CB C 13 71.680 0.400 . 1 . . . . A 13 THR CB . 31226 1 125 . 1 . 1 13 13 THR CG2 C 13 21.320 0.400 . 1 . . . . A 13 THR CG2 . 31226 1 126 . 1 . 1 13 13 THR N N 15 114.322 0.400 . 1 . . . . A 13 THR N . 31226 1 127 . 1 . 1 14 14 CYS H H 1 8.703 0.020 . 1 . . . . A 14 CYS H . 31226 1 128 . 1 . 1 14 14 CYS HA H 1 5.114 0.020 . 1 . . . . A 14 CYS HA . 31226 1 129 . 1 . 1 14 14 CYS HB2 H 1 2.959 0.020 . 2 . . . . A 14 CYS HB2 . 31226 1 130 . 1 . 1 14 14 CYS HB3 H 1 2.870 0.020 . 2 . . . . A 14 CYS HB3 . 31226 1 131 . 1 . 1 14 14 CYS CA C 13 56.091 0.400 . 1 . . . . A 14 CYS CA . 31226 1 132 . 1 . 1 14 14 CYS CB C 13 38.940 0.400 . 1 . . . . A 14 CYS CB . 31226 1 133 . 1 . 1 14 14 CYS N N 15 121.829 0.400 . 1 . . . . A 14 CYS N . 31226 1 134 . 1 . 1 15 15 CYS H H 1 9.319 0.020 . 1 . . . . A 15 CYS H . 31226 1 135 . 1 . 1 15 15 CYS HA H 1 4.950 0.020 . 1 . . . . A 15 CYS HA . 31226 1 136 . 1 . 1 15 15 CYS HB2 H 1 3.103 0.020 . 2 . . . . A 15 CYS HB2 . 31226 1 137 . 1 . 1 15 15 CYS HB3 H 1 3.282 0.020 . 2 . . . . A 15 CYS HB3 . 31226 1 138 . 1 . 1 15 15 CYS CA C 13 55.478 0.400 . 1 . . . . A 15 CYS CA . 31226 1 139 . 1 . 1 15 15 CYS CB C 13 41.583 0.400 . 1 . . . . A 15 CYS CB . 31226 1 140 . 1 . 1 15 15 CYS N N 15 128.779 0.400 . 1 . . . . A 15 CYS N . 31226 1 141 . 1 . 1 16 16 ARG H H 1 8.904 0.020 . 1 . . . . A 16 ARG H . 31226 1 142 . 1 . 1 16 16 ARG HA H 1 3.890 0.020 . 1 . . . . A 16 ARG HA . 31226 1 143 . 1 . 1 16 16 ARG HB2 H 1 1.697 0.020 . 2 . . . . A 16 ARG HB2 . 31226 1 144 . 1 . 1 16 16 ARG HB3 H 1 1.412 0.020 . 2 . . . . A 16 ARG HB3 . 31226 1 145 . 1 . 1 16 16 ARG HG2 H 1 1.297 0.020 . 2 . . . . A 16 ARG HG2 . 31226 1 146 . 1 . 1 16 16 ARG HG3 H 1 1.011 0.020 . 2 . . . . A 16 ARG HG3 . 31226 1 147 . 1 . 1 16 16 ARG HD2 H 1 2.898 0.020 . 2 . . . . A 16 ARG HD2 . 31226 1 148 . 1 . 1 16 16 ARG HD3 H 1 2.898 0.020 . 2 . . . . A 16 ARG HD3 . 31226 1 149 . 1 . 1 16 16 ARG HE H 1 7.028 0.020 . 1 . . . . A 16 ARG HE . 31226 1 150 . 1 . 1 16 16 ARG CA C 13 56.435 0.400 . 1 . . . . A 16 ARG CA . 31226 1 151 . 1 . 1 16 16 ARG CB C 13 30.582 0.400 . 1 . . . . A 16 ARG CB . 31226 1 152 . 1 . 1 16 16 ARG CG C 13 27.293 0.400 . 1 . . . . A 16 ARG CG . 31226 1 153 . 1 . 1 16 16 ARG CD C 13 43.567 0.400 . 1 . . . . A 16 ARG CD . 31226 1 154 . 1 . 1 16 16 ARG N N 15 124.871 0.400 . 1 . . . . A 16 ARG N . 31226 1 155 . 1 . 1 16 16 ARG NE N 15 125.820 0.400 . 1 . . . . A 16 ARG NE . 31226 1 156 . 1 . 1 17 17 GLY H H 1 8.053 0.020 . 1 . . . . A 17 GLY H . 31226 1 157 . 1 . 1 17 17 GLY HA2 H 1 4.413 0.020 . 2 . . . . A 17 GLY HA2 . 31226 1 158 . 1 . 1 17 17 GLY HA3 H 1 3.776 0.020 . 2 . . . . A 17 GLY HA3 . 31226 1 159 . 1 . 1 17 17 GLY CA C 13 44.354 0.400 . 1 . . . . A 17 GLY CA . 31226 1 160 . 1 . 1 17 17 GLY N N 15 115.573 0.400 . 1 . . . . A 17 GLY N . 31226 1 161 . 1 . 1 18 18 LEU H H 1 8.552 0.020 . 1 . . . . A 18 LEU H . 31226 1 162 . 1 . 1 18 18 LEU HA H 1 3.966 0.020 . 1 . . . . A 18 LEU HA . 31226 1 163 . 1 . 1 18 18 LEU HB2 H 1 1.404 0.020 . 2 . . . . A 18 LEU HB2 . 31226 1 164 . 1 . 1 18 18 LEU HB3 H 1 1.179 0.020 . 2 . . . . A 18 LEU HB3 . 31226 1 165 . 1 . 1 18 18 LEU HG H 1 1.273 0.020 . 1 . . . . A 18 LEU HG . 31226 1 166 . 1 . 1 18 18 LEU HD11 H 1 0.785 0.020 . 2 . . . . A 18 LEU HD11 . 31226 1 167 . 1 . 1 18 18 LEU HD12 H 1 0.785 0.020 . 2 . . . . A 18 LEU HD12 . 31226 1 168 . 1 . 1 18 18 LEU HD13 H 1 0.785 0.020 . 2 . . . . A 18 LEU HD13 . 31226 1 169 . 1 . 1 18 18 LEU HD21 H 1 0.845 0.020 . 2 . . . . A 18 LEU HD21 . 31226 1 170 . 1 . 1 18 18 LEU HD22 H 1 0.845 0.020 . 2 . . . . A 18 LEU HD22 . 31226 1 171 . 1 . 1 18 18 LEU HD23 H 1 0.845 0.020 . 2 . . . . A 18 LEU HD23 . 31226 1 172 . 1 . 1 18 18 LEU CA C 13 57.627 0.400 . 1 . . . . A 18 LEU CA . 31226 1 173 . 1 . 1 18 18 LEU CB C 13 42.450 0.400 . 1 . . . . A 18 LEU CB . 31226 1 174 . 1 . 1 18 18 LEU CG C 13 26.679 0.400 . 1 . . . . A 18 LEU CG . 31226 1 175 . 1 . 1 18 18 LEU CD1 C 13 24.038 0.400 . 2 . . . . A 18 LEU CD1 . 31226 1 176 . 1 . 1 18 18 LEU CD2 C 13 24.158 0.400 . 2 . . . . A 18 LEU CD2 . 31226 1 177 . 1 . 1 18 18 LEU N N 15 121.812 0.400 . 1 . . . . A 18 LEU N . 31226 1 178 . 1 . 1 19 19 HIS H H 1 8.699 0.020 . 1 . . . . A 19 HIS H . 31226 1 179 . 1 . 1 19 19 HIS HA H 1 4.909 0.020 . 1 . . . . A 19 HIS HA . 31226 1 180 . 1 . 1 19 19 HIS HB2 H 1 3.442 0.020 . 2 . . . . A 19 HIS HB2 . 31226 1 181 . 1 . 1 19 19 HIS HB3 H 1 3.016 0.020 . 2 . . . . A 19 HIS HB3 . 31226 1 182 . 1 . 1 19 19 HIS HD2 H 1 7.294 0.020 . 1 . . . . A 19 HIS HD2 . 31226 1 183 . 1 . 1 19 19 HIS HE1 H 1 8.626 0.020 . 1 . . . . A 19 HIS HE1 . 31226 1 184 . 1 . 1 19 19 HIS CB C 13 28.789 0.400 . 1 . . . . A 19 HIS CB . 31226 1 185 . 1 . 1 19 19 HIS CD2 C 13 120.062 0.400 . 1 . . . . A 19 HIS CD2 . 31226 1 186 . 1 . 1 19 19 HIS CE1 C 13 136.372 0.400 . 1 . . . . A 19 HIS CE1 . 31226 1 187 . 1 . 1 19 19 HIS N N 15 113.853 0.400 . 1 . . . . A 19 HIS N . 31226 1 188 . 1 . 1 20 20 GLY H H 1 7.469 0.020 . 1 . . . . A 20 GLY H . 31226 1 189 . 1 . 1 20 20 GLY HA2 H 1 3.672 0.020 . 2 . . . . A 20 GLY HA2 . 31226 1 190 . 1 . 1 20 20 GLY HA3 H 1 4.417 0.020 . 2 . . . . A 20 GLY HA3 . 31226 1 191 . 1 . 1 20 20 GLY CA C 13 44.793 0.400 . 1 . . . . A 20 GLY CA . 31226 1 192 . 1 . 1 20 20 GLY N N 15 108.113 0.400 . 1 . . . . A 20 GLY N . 31226 1 193 . 1 . 1 21 21 TYR H H 1 8.726 0.020 . 1 . . . . A 21 TYR H . 31226 1 194 . 1 . 1 21 21 TYR HA H 1 4.975 0.020 . 1 . . . . A 21 TYR HA . 31226 1 195 . 1 . 1 21 21 TYR HB2 H 1 2.701 0.020 . 2 . . . . A 21 TYR HB2 . 31226 1 196 . 1 . 1 21 21 TYR HB3 H 1 2.963 0.020 . 2 . . . . A 21 TYR HB3 . 31226 1 197 . 1 . 1 21 21 TYR HD1 H 1 7.052 0.020 . 1 . . . . A 21 TYR HD1 . 31226 1 198 . 1 . 1 21 21 TYR HD2 H 1 7.052 0.020 . 1 . . . . A 21 TYR HD2 . 31226 1 199 . 1 . 1 21 21 TYR HE1 H 1 6.798 0.020 . 1 . . . . A 21 TYR HE1 . 31226 1 200 . 1 . 1 21 21 TYR HE2 H 1 6.798 0.020 . 1 . . . . A 21 TYR HE2 . 31226 1 201 . 1 . 1 21 21 TYR CA C 13 58.466 0.400 . 1 . . . . A 21 TYR CA . 31226 1 202 . 1 . 1 21 21 TYR CB C 13 39.749 0.400 . 1 . . . . A 21 TYR CB . 31226 1 203 . 1 . 1 21 21 TYR CD1 C 13 133.292 0.400 . 3 . . . . A 21 TYR CD1 . 31226 1 204 . 1 . 1 21 21 TYR CE1 C 13 117.831 0.400 . 3 . . . . A 21 TYR CE1 . 31226 1 205 . 1 . 1 21 21 TYR N N 15 121.191 0.400 . 1 . . . . A 21 TYR N . 31226 1 206 . 1 . 1 22 22 GLY H H 1 8.629 0.020 . 1 . . . . A 22 GLY H . 31226 1 207 . 1 . 1 22 22 GLY HA2 H 1 4.213 0.020 . 2 . . . . A 22 GLY HA2 . 31226 1 208 . 1 . 1 22 22 GLY HA3 H 1 3.908 0.020 . 2 . . . . A 22 GLY HA3 . 31226 1 209 . 1 . 1 22 22 GLY CA C 13 45.176 0.400 . 1 . . . . A 22 GLY CA . 31226 1 210 . 1 . 1 22 22 GLY N N 15 109.785 0.400 . 1 . . . . A 22 GLY N . 31226 1 211 . 1 . 1 23 23 CYS H H 1 8.731 0.020 . 1 . . . . A 23 CYS H . 31226 1 212 . 1 . 1 23 23 CYS HA H 1 5.317 0.020 . 1 . . . . A 23 CYS HA . 31226 1 213 . 1 . 1 23 23 CYS HB2 H 1 2.795 0.020 . 2 . . . . A 23 CYS HB2 . 31226 1 214 . 1 . 1 23 23 CYS HB3 H 1 2.884 0.020 . 2 . . . . A 23 CYS HB3 . 31226 1 215 . 1 . 1 23 23 CYS CA C 13 56.062 0.400 . 1 . . . . A 23 CYS CA . 31226 1 216 . 1 . 1 23 23 CYS CB C 13 41.257 0.400 . 1 . . . . A 23 CYS CB . 31226 1 217 . 1 . 1 23 23 CYS N N 15 120.811 0.400 . 1 . . . . A 23 CYS N . 31226 1 218 . 1 . 1 24 24 CYS H H 1 9.769 0.020 . 1 . . . . A 24 CYS H . 31226 1 219 . 1 . 1 24 24 CYS HA H 1 4.755 0.020 . 1 . . . . A 24 CYS HA . 31226 1 220 . 1 . 1 24 24 CYS HB2 H 1 3.122 0.020 . 2 . . . . A 24 CYS HB2 . 31226 1 221 . 1 . 1 24 24 CYS HB3 H 1 3.122 0.020 . 2 . . . . A 24 CYS HB3 . 31226 1 222 . 1 . 1 24 24 CYS CA C 13 59.231 0.400 . 1 . . . . A 24 CYS CA . 31226 1 223 . 1 . 1 24 24 CYS CB C 13 40.707 0.400 . 1 . . . . A 24 CYS CB . 31226 1 224 . 1 . 1 24 24 CYS N N 15 130.130 0.400 . 1 . . . . A 24 CYS N . 31226 1 stop_ save_