data_34254 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 34254 _Entry.Title ; The solution NMR structure of [C18S,C24S]brevinin-1BYa in sodium dodecyl sulphate micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-03-28 _Entry.Accession_date 2018-03-28 _Entry.Last_release_date 2018-06-18 _Entry.Original_release_date 2018-06-18 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _Entry.Details . _Entry.BMRB_internal_directory_name . loop_ _Entry_experimental_methods.ID _Entry_experimental_methods.Method _Entry_experimental_methods.Subtype _Entry_experimental_methods.Entry_ID 1 'SOLUTION NMR' 'SOLUTION NMR' 34254 stop_ 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 P. Timmons P. B. . . 34254 2 D. O'Flynn D. P. . . 34254 3 J. Conlon J. M. . . 34254 4 C. Hewage C. M. . . 34254 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 34254 'antimicrobial peptide' . 34254 cationic . 34254 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 34254 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 161 34254 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 . . 2019-10-10 . original BMRB . 34254 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 34250 'brevinin-1BYa in 33% trifluoroethanol' 34254 BMRB 34251 'brevinin-1BYa sodium dodecyl sulphate' 34254 BMRB 34252 'brevinin-1BYa in dodecylphosphocholine' 34254 BMRB 34253 'brevinin-1BYa in 33% trifluoroethanol' 34254 PDB 6G4X . 34254 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 34254 _Citation.ID 1 _Citation.Name . _Citation.Class 'reference citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 14531844 _Citation.Full_citation . _Citation.Title ; Isolation of peptides of the brevinin-1 family with potent candidacidal activity from the skin secretions of the frog Rana boylii. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Pept. Res.' _Citation.Journal_name_full . _Citation.Journal_volume 62 _Citation.Journal_issue 5 _Citation.Journal_ASTM JPERFA _Citation.Journal_ISSN 1397-002X _Citation.Journal_CSD 2150 _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 207 _Citation.Page_last 213 _Citation.Year 2003 _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 J. Conlon J. M. . . 34254 1 2 A. Sonnevend A. . . . 34254 1 3 M. Patel M. . . . 34254 1 4 C. Davidson C. . . . 34254 1 5 P. Nielsen P. F. . . 34254 1 6 T. Pal T. . . . 34254 1 7 L. Rollins-Smith L. A. . . 34254 1 stop_ save_ save_citation_2 _Citation.Sf_category citations _Citation.Sf_framecode citation_2 _Citation.Entry_ID 34254 _Citation.ID 2 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structural studies of the antimicrobial peptide Brevinin-1BYa and its analogue [C18S,C24S]Brevinin-1BYa ; _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev . _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _Citation.Journal_ASTM . _Citation.Journal_ISSN . _Citation.Journal_CSD 0353 _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 . _Citation.Page_last . _Citation.Year . _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 P. Timmons P. B. . . 34254 2 2 D. O'Flynn D. P. . . 34254 2 3 J. Conlon J. M. . . 34254 2 4 C. Hewage C. M. . . 34254 2 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 34254 _Assembly.ID 1 _Assembly.Name Brevinin-1BYa _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 entity_1 1 $entity_1 A A yes . . . . . . 34254 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 34254 _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 ; FLPILASLAAKFGPKLFSLV TKKS ; _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 'not present' _Entity.Src_method syn _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2581.185 _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 . PHE . 34254 1 2 . LEU . 34254 1 3 . PRO . 34254 1 4 . ILE . 34254 1 5 . LEU . 34254 1 6 . ALA . 34254 1 7 . SER . 34254 1 8 . LEU . 34254 1 9 . ALA . 34254 1 10 . ALA . 34254 1 11 . LYS . 34254 1 12 . PHE . 34254 1 13 . GLY . 34254 1 14 . PRO . 34254 1 15 . LYS . 34254 1 16 . LEU . 34254 1 17 . PHE . 34254 1 18 . SER . 34254 1 19 . LEU . 34254 1 20 . VAL . 34254 1 21 . THR . 34254 1 22 . LYS . 34254 1 23 . LYS . 34254 1 24 . SER . 34254 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 . PHE 1 1 34254 1 . LEU 2 2 34254 1 . PRO 3 3 34254 1 . ILE 4 4 34254 1 . LEU 5 5 34254 1 . ALA 6 6 34254 1 . SER 7 7 34254 1 . LEU 8 8 34254 1 . ALA 9 9 34254 1 . ALA 10 10 34254 1 . LYS 11 11 34254 1 . PHE 12 12 34254 1 . GLY 13 13 34254 1 . PRO 14 14 34254 1 . LYS 15 15 34254 1 . LEU 16 16 34254 1 . PHE 17 17 34254 1 . SER 18 18 34254 1 . LEU 19 19 34254 1 . VAL 20 20 34254 1 . THR 21 21 34254 1 . LYS 22 22 34254 1 . LYS 23 23 34254 1 . SER 24 24 34254 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 34254 _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 . 160499 organism . 'Rana boylii' 'Foothill yellow-legged frog' . . Eukaryota Metazoa Rana boylii . . . . . . . . . . . . . 34254 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 34254 _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' . . . . . . . . . . . . . . . . 34254 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 34254 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _Sample.Sub_type . _Sample.Details '1.5 mM NA- [C18S,C24S]brevinin-1BYa, 230 mM [U-99% 2H] SDS, 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 [C18S,C24S]brevinin-1BYa 'natural abundance' . . 1 $entity_1 . . 1.5 . . mM . . . . 34254 1 2 SDS '[U-99% 2H]' . . . . . . 230 . . mM . . . . 34254 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 34254 _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 pH 7 . pH 34254 1 pressure 100000 . Pa 34254 1 temperature 298 . K 34254 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 34254 _Software.ID 1 _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 P.' . . 34254 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'structure calculation' 34254 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 34254 _Software.ID 2 _Software.Type . _Software.Name NMRFAM-Sparky _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'NATIONAL MAGNETIC RESONANCE FACILITY AT MADISON' . . 34254 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'peak picking' 34254 2 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 34254 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 34254 _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 DRX . 500 . . . 34254 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 34254 _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-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34254 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 34254 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 34254 _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 H 1 TSP 'methyl protons' . . . . ppm -0.083 internal direct 1 . . . . . 34254 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 34254 _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 1H-1H NOESY' . . . 34254 1 2 '2D 1H-1H TOCSY' . . . 34254 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 1 1 PHE HA H 1 4.492 0.006 . . . . . . A 1 PHE HA . 34254 1 2 . 1 1 1 1 PHE HB2 H 1 3.202 0.003 . . . . . . A 1 PHE HB2 . 34254 1 3 . 1 1 1 1 PHE HB3 H 1 3.202 0.003 . . . . . . A 1 PHE HB3 . 34254 1 4 . 1 1 1 1 PHE HE1 H 1 7.396 0.001 . . . . . . A 1 PHE HE1 . 34254 1 5 . 1 1 1 1 PHE HE2 H 1 7.396 0.001 . . . . . . A 1 PHE HE2 . 34254 1 6 . 1 1 2 2 LEU H H 1 7.880 0.003 . . . . . . A 2 LEU H . 34254 1 7 . 1 1 2 2 LEU HA H 1 4.595 0.004 . . . . . . A 2 LEU HA . 34254 1 8 . 1 1 2 2 LEU HB2 H 1 1.710 0.008 . . . . . . A 2 LEU HB2 . 34254 1 9 . 1 1 2 2 LEU HB3 H 1 1.710 0.008 . . . . . . A 2 LEU HB3 . 34254 1 10 . 1 1 2 2 LEU HG H 1 1.634 0.000 . . . . . . A 2 LEU HG . 34254 1 11 . 1 1 2 2 LEU HD11 H 1 0.974 0.002 . . . . . . A 2 LEU HD11 . 34254 1 12 . 1 1 2 2 LEU HD12 H 1 0.974 0.002 . . . . . . A 2 LEU HD12 . 34254 1 13 . 1 1 2 2 LEU HD13 H 1 0.974 0.002 . . . . . . A 2 LEU HD13 . 34254 1 14 . 1 1 2 2 LEU HD21 H 1 0.974 0.002 . . . . . . A 2 LEU HD21 . 34254 1 15 . 1 1 2 2 LEU HD22 H 1 0.974 0.002 . . . . . . A 2 LEU HD22 . 34254 1 16 . 1 1 2 2 LEU HD23 H 1 0.974 0.002 . . . . . . A 2 LEU HD23 . 34254 1 17 . 1 1 3 3 PRO HA H 1 4.347 0.002 . . . . . . A 3 PRO HA . 34254 1 18 . 1 1 3 3 PRO HB2 H 1 2.197 0.008 . . . . . . A 3 PRO HB2 . 34254 1 19 . 1 1 3 3 PRO HB3 H 1 2.359 0.004 . . . . . . A 3 PRO HB3 . 34254 1 20 . 1 1 3 3 PRO HG2 H 1 2.083 0.003 . . . . . . A 3 PRO HG2 . 34254 1 21 . 1 1 3 3 PRO HG3 H 1 2.083 0.003 . . . . . . A 3 PRO HG3 . 34254 1 22 . 1 1 3 3 PRO HD2 H 1 3.818 0.002 . . . . . . A 3 PRO HD2 . 34254 1 23 . 1 1 3 3 PRO HD3 H 1 3.990 0.006 . . . . . . A 3 PRO HD3 . 34254 1 24 . 1 1 4 4 ILE H H 1 8.223 0.002 . . . . . . A 4 ILE H . 34254 1 25 . 1 1 4 4 ILE HA H 1 4.111 0.005 . . . . . . A 4 ILE HA . 34254 1 26 . 1 1 4 4 ILE HB H 1 2.113 0.002 . . . . . . A 4 ILE HB . 34254 1 27 . 1 1 4 4 ILE HG12 H 1 1.319 0.007 . . . . . . A 4 ILE HG12 . 34254 1 28 . 1 1 4 4 ILE HG13 H 1 1.615 0.004 . . . . . . A 4 ILE HG13 . 34254 1 29 . 1 1 4 4 ILE HG21 H 1 0.940 0.000 . . . . . . A 4 ILE HG21 . 34254 1 30 . 1 1 4 4 ILE HG22 H 1 0.940 0.000 . . . . . . A 4 ILE HG22 . 34254 1 31 . 1 1 4 4 ILE HG23 H 1 0.940 0.000 . . . . . . A 4 ILE HG23 . 34254 1 32 . 1 1 4 4 ILE HD11 H 1 0.995 0.010 . . . . . . A 4 ILE HD11 . 34254 1 33 . 1 1 4 4 ILE HD12 H 1 0.995 0.010 . . . . . . A 4 ILE HD12 . 34254 1 34 . 1 1 4 4 ILE HD13 H 1 0.995 0.010 . . . . . . A 4 ILE HD13 . 34254 1 35 . 1 1 5 5 LEU H H 1 7.576 0.002 . . . . . . A 5 LEU H . 34254 1 36 . 1 1 5 5 LEU HA H 1 4.109 0.003 . . . . . . A 5 LEU HA . 34254 1 37 . 1 1 5 5 LEU HB2 H 1 1.593 0.002 . . . . . . A 5 LEU HB2 . 34254 1 38 . 1 1 5 5 LEU HB3 H 1 1.913 0.007 . . . . . . A 5 LEU HB3 . 34254 1 39 . 1 1 5 5 LEU HG H 1 1.795 0.000 . . . . . . A 5 LEU HG . 34254 1 40 . 1 1 5 5 LEU HD11 H 1 1.050 0.001 . . . . . . A 5 LEU HD11 . 34254 1 41 . 1 1 5 5 LEU HD12 H 1 1.050 0.001 . . . . . . A 5 LEU HD12 . 34254 1 42 . 1 1 5 5 LEU HD13 H 1 1.050 0.001 . . . . . . A 5 LEU HD13 . 34254 1 43 . 1 1 5 5 LEU HD21 H 1 0.938 0.000 . . . . . . A 5 LEU HD21 . 34254 1 44 . 1 1 5 5 LEU HD22 H 1 0.938 0.000 . . . . . . A 5 LEU HD22 . 34254 1 45 . 1 1 5 5 LEU HD23 H 1 0.938 0.000 . . . . . . A 5 LEU HD23 . 34254 1 46 . 1 1 6 6 ALA H H 1 8.109 0.001 . . . . . . A 6 ALA H . 34254 1 47 . 1 1 6 6 ALA HA H 1 4.103 0.003 . . . . . . A 6 ALA HA . 34254 1 48 . 1 1 6 6 ALA HB1 H 1 1.550 0.008 . . . . . . A 6 ALA HB1 . 34254 1 49 . 1 1 6 6 ALA HB2 H 1 1.550 0.008 . . . . . . A 6 ALA HB2 . 34254 1 50 . 1 1 6 6 ALA HB3 H 1 1.550 0.008 . . . . . . A 6 ALA HB3 . 34254 1 51 . 1 1 7 7 SER H H 1 8.024 0.003 . . . . . . A 7 SER H . 34254 1 52 . 1 1 7 7 SER HA H 1 4.291 0.004 . . . . . . A 7 SER HA . 34254 1 53 . 1 1 7 7 SER HB2 H 1 4.025 0.001 . . . . . . A 7 SER HB2 . 34254 1 54 . 1 1 7 7 SER HB3 H 1 4.083 0.008 . . . . . . A 7 SER HB3 . 34254 1 55 . 1 1 8 8 LEU H H 1 8.185 0.002 . . . . . . A 8 LEU H . 34254 1 56 . 1 1 8 8 LEU HA H 1 4.196 0.005 . . . . . . A 8 LEU HA . 34254 1 57 . 1 1 8 8 LEU HB2 H 1 1.587 0.012 . . . . . . A 8 LEU HB2 . 34254 1 58 . 1 1 8 8 LEU HB3 H 1 2.063 0.011 . . . . . . A 8 LEU HB3 . 34254 1 59 . 1 1 8 8 LEU HG H 1 1.604 0.002 . . . . . . A 8 LEU HG . 34254 1 60 . 1 1 8 8 LEU HD11 H 1 1.030 0.008 . . . . . . A 8 LEU HD11 . 34254 1 61 . 1 1 8 8 LEU HD12 H 1 1.030 0.008 . . . . . . A 8 LEU HD12 . 34254 1 62 . 1 1 8 8 LEU HD13 H 1 1.030 0.008 . . . . . . A 8 LEU HD13 . 34254 1 63 . 1 1 8 8 LEU HD21 H 1 0.965 0.007 . . . . . . A 8 LEU HD21 . 34254 1 64 . 1 1 8 8 LEU HD22 H 1 0.965 0.007 . . . . . . A 8 LEU HD22 . 34254 1 65 . 1 1 8 8 LEU HD23 H 1 0.965 0.007 . . . . . . A 8 LEU HD23 . 34254 1 66 . 1 1 9 9 ALA H H 1 8.610 0.004 . . . . . . A 9 ALA H . 34254 1 67 . 1 1 9 9 ALA HA H 1 3.954 0.004 . . . . . . A 9 ALA HA . 34254 1 68 . 1 1 10 10 ALA H H 1 7.826 0.004 . . . . . . A 10 ALA H . 34254 1 69 . 1 1 10 10 ALA HA H 1 4.158 0.010 . . . . . . A 10 ALA HA . 34254 1 70 . 1 1 10 10 ALA HB1 H 1 1.529 0.006 . . . . . . A 10 ALA HB1 . 34254 1 71 . 1 1 10 10 ALA HB2 H 1 1.529 0.006 . . . . . . A 10 ALA HB2 . 34254 1 72 . 1 1 10 10 ALA HB3 H 1 1.529 0.006 . . . . . . A 10 ALA HB3 . 34254 1 73 . 1 1 11 11 LYS H H 1 7.566 0.002 . . . . . . A 11 LYS H . 34254 1 74 . 1 1 11 11 LYS HA H 1 4.070 0.004 . . . . . . A 11 LYS HA . 34254 1 75 . 1 1 11 11 LYS HB2 H 1 1.435 0.005 . . . . . . A 11 LYS HB2 . 34254 1 76 . 1 1 11 11 LYS HB3 H 1 1.676 0.005 . . . . . . A 11 LYS HB3 . 34254 1 77 . 1 1 11 11 LYS HD2 H 1 1.411 0.000 . . . . . . A 11 LYS HD2 . 34254 1 78 . 1 1 11 11 LYS HD3 H 1 1.411 0.000 . . . . . . A 11 LYS HD3 . 34254 1 79 . 1 1 12 12 PHE H H 1 8.381 0.003 . . . . . . A 12 PHE H . 34254 1 80 . 1 1 12 12 PHE HA H 1 4.767 0.002 . . . . . . A 12 PHE HA . 34254 1 81 . 1 1 12 12 PHE HB2 H 1 2.889 0.003 . . . . . . A 12 PHE HB2 . 34254 1 82 . 1 1 12 12 PHE HB3 H 1 3.253 0.005 . . . . . . A 12 PHE HB3 . 34254 1 83 . 1 1 12 12 PHE HD1 H 1 7.223 0.000 . . . . . . A 12 PHE HD1 . 34254 1 84 . 1 1 12 12 PHE HD2 H 1 7.223 0.000 . . . . . . A 12 PHE HD2 . 34254 1 85 . 1 1 12 12 PHE HE1 H 1 7.297 0.005 . . . . . . A 12 PHE HE1 . 34254 1 86 . 1 1 12 12 PHE HE2 H 1 7.297 0.005 . . . . . . A 12 PHE HE2 . 34254 1 87 . 1 1 13 13 GLY H H 1 8.490 0.003 . . . . . . A 13 GLY H . 34254 1 88 . 1 1 13 13 GLY HA2 H 1 3.803 0.003 . . . . . . A 13 GLY HA2 . 34254 1 89 . 1 1 13 13 GLY HA3 H 1 4.303 0.001 . . . . . . A 13 GLY HA3 . 34254 1 90 . 1 1 14 14 PRO HA H 1 4.331 0.007 . . . . . . A 14 PRO HA . 34254 1 91 . 1 1 14 14 PRO HB2 H 1 1.893 0.007 . . . . . . A 14 PRO HB2 . 34254 1 92 . 1 1 14 14 PRO HB3 H 1 2.484 0.002 . . . . . . A 14 PRO HB3 . 34254 1 93 . 1 1 14 14 PRO HG2 H 1 1.986 0.003 . . . . . . A 14 PRO HG2 . 34254 1 94 . 1 1 14 14 PRO HG3 H 1 2.169 0.002 . . . . . . A 14 PRO HG3 . 34254 1 95 . 1 1 14 14 PRO HD2 H 1 3.502 0.002 . . . . . . A 14 PRO HD2 . 34254 1 96 . 1 1 14 14 PRO HD3 H 1 3.732 0.002 . . . . . . A 14 PRO HD3 . 34254 1 97 . 1 1 15 15 LYS H H 1 7.356 0.002 . . . . . . A 15 LYS H . 34254 1 98 . 1 1 15 15 LYS HA H 1 4.247 0.006 . . . . . . A 15 LYS HA . 34254 1 99 . 1 1 15 15 LYS HB2 H 1 2.015 0.005 . . . . . . A 15 LYS HB2 . 34254 1 100 . 1 1 15 15 LYS HB3 H 1 2.118 0.002 . . . . . . A 15 LYS HB3 . 34254 1 101 . 1 1 15 15 LYS HD2 H 1 1.823 0.001 . . . . . . A 15 LYS HD2 . 34254 1 102 . 1 1 15 15 LYS HD3 H 1 1.823 0.001 . . . . . . A 15 LYS HD3 . 34254 1 103 . 1 1 15 15 LYS HE2 H 1 3.074 0.000 . . . . . . A 15 LYS HE2 . 34254 1 104 . 1 1 15 15 LYS HE3 H 1 3.074 0.000 . . . . . . A 15 LYS HE3 . 34254 1 105 . 1 1 16 16 LEU H H 1 8.156 0.001 . . . . . . A 16 LEU H . 34254 1 106 . 1 1 16 16 LEU HA H 1 4.119 0.001 . . . . . . A 16 LEU HA . 34254 1 107 . 1 1 16 16 LEU HB2 H 1 1.734 0.008 . . . . . . A 16 LEU HB2 . 34254 1 108 . 1 1 16 16 LEU HB3 H 1 1.734 0.008 . . . . . . A 16 LEU HB3 . 34254 1 109 . 1 1 16 16 LEU HG H 1 0.880 0.003 . . . . . . A 16 LEU HG . 34254 1 110 . 1 1 17 17 PHE H H 1 8.635 0.001 . . . . . . A 17 PHE H . 34254 1 111 . 1 1 17 17 PHE HA H 1 4.270 0.002 . . . . . . A 17 PHE HA . 34254 1 112 . 1 1 17 17 PHE HB2 H 1 3.153 0.001 . . . . . . A 17 PHE HB2 . 34254 1 113 . 1 1 17 17 PHE HB3 H 1 3.249 0.001 . . . . . . A 17 PHE HB3 . 34254 1 114 . 1 1 17 17 PHE HD1 H 1 7.238 0.027 . . . . . . A 17 PHE HD1 . 34254 1 115 . 1 1 17 17 PHE HD2 H 1 7.238 0.027 . . . . . . A 17 PHE HD2 . 34254 1 116 . 1 1 17 17 PHE HE1 H 1 7.358 0.003 . . . . . . A 17 PHE HE1 . 34254 1 117 . 1 1 17 17 PHE HE2 H 1 7.358 0.003 . . . . . . A 17 PHE HE2 . 34254 1 118 . 1 1 18 18 SER H H 1 7.965 0.003 . . . . . . A 18 SER H . 34254 1 119 . 1 1 18 18 SER HA H 1 4.218 0.000 . . . . . . A 18 SER HA . 34254 1 120 . 1 1 18 18 SER HB2 H 1 3.153 0.002 . . . . . . A 18 SER HB2 . 34254 1 121 . 1 1 18 18 SER HB3 H 1 3.254 0.001 . . . . . . A 18 SER HB3 . 34254 1 122 . 1 1 19 19 LEU H H 1 7.736 0.002 . . . . . . A 19 LEU H . 34254 1 123 . 1 1 19 19 LEU HA H 1 4.226 0.002 . . . . . . A 19 LEU HA . 34254 1 124 . 1 1 19 19 LEU HB2 H 1 1.870 0.002 . . . . . . A 19 LEU HB2 . 34254 1 125 . 1 1 19 19 LEU HB3 H 1 1.989 0.002 . . . . . . A 19 LEU HB3 . 34254 1 126 . 1 1 19 19 LEU HG H 1 1.719 0.003 . . . . . . A 19 LEU HG . 34254 1 127 . 1 1 19 19 LEU HD11 H 1 0.962 0.000 . . . . . . A 19 LEU HD11 . 34254 1 128 . 1 1 19 19 LEU HD12 H 1 0.962 0.000 . . . . . . A 19 LEU HD12 . 34254 1 129 . 1 1 19 19 LEU HD13 H 1 0.962 0.000 . . . . . . A 19 LEU HD13 . 34254 1 130 . 1 1 19 19 LEU HD21 H 1 0.945 0.000 . . . . . . A 19 LEU HD21 . 34254 1 131 . 1 1 19 19 LEU HD22 H 1 0.945 0.000 . . . . . . A 19 LEU HD22 . 34254 1 132 . 1 1 19 19 LEU HD23 H 1 0.945 0.000 . . . . . . A 19 LEU HD23 . 34254 1 133 . 1 1 20 20 VAL H H 1 7.706 0.003 . . . . . . A 20 VAL H . 34254 1 134 . 1 1 20 20 VAL HA H 1 3.993 0.005 . . . . . . A 20 VAL HA . 34254 1 135 . 1 1 20 20 VAL HB H 1 2.212 0.002 . . . . . . A 20 VAL HB . 34254 1 136 . 1 1 20 20 VAL HG11 H 1 1.039 0.004 . . . . . . A 20 VAL HG11 . 34254 1 137 . 1 1 20 20 VAL HG12 H 1 1.039 0.004 . . . . . . A 20 VAL HG12 . 34254 1 138 . 1 1 20 20 VAL HG13 H 1 1.039 0.004 . . . . . . A 20 VAL HG13 . 34254 1 139 . 1 1 20 20 VAL HG21 H 1 0.980 0.008 . . . . . . A 20 VAL HG21 . 34254 1 140 . 1 1 20 20 VAL HG22 H 1 0.980 0.008 . . . . . . A 20 VAL HG22 . 34254 1 141 . 1 1 20 20 VAL HG23 H 1 0.980 0.008 . . . . . . A 20 VAL HG23 . 34254 1 142 . 1 1 21 21 THR H H 1 7.622 0.003 . . . . . . A 21 THR H . 34254 1 143 . 1 1 21 21 THR HA H 1 4.264 0.005 . . . . . . A 21 THR HA . 34254 1 144 . 1 1 21 21 THR HB H 1 4.196 0.001 . . . . . . A 21 THR HB . 34254 1 145 . 1 1 21 21 THR HG21 H 1 1.046 0.004 . . . . . . A 21 THR HG21 . 34254 1 146 . 1 1 21 21 THR HG22 H 1 1.046 0.004 . . . . . . A 21 THR HG22 . 34254 1 147 . 1 1 21 21 THR HG23 H 1 1.046 0.004 . . . . . . A 21 THR HG23 . 34254 1 148 . 1 1 22 22 LYS H H 1 7.791 0.004 . . . . . . A 22 LYS H . 34254 1 149 . 1 1 22 22 LYS HA H 1 4.271 0.002 . . . . . . A 22 LYS HA . 34254 1 150 . 1 1 23 23 LYS H H 1 7.950 0.001 . . . . . . A 23 LYS H . 34254 1 151 . 1 1 23 23 LYS HA H 1 4.381 0.003 . . . . . . A 23 LYS HA . 34254 1 152 . 1 1 23 23 LYS HB2 H 1 1.805 0.002 . . . . . . A 23 LYS HB2 . 34254 1 153 . 1 1 23 23 LYS HB3 H 1 1.943 0.004 . . . . . . A 23 LYS HB3 . 34254 1 154 . 1 1 23 23 LYS HG2 H 1 1.514 0.000 . . . . . . A 23 LYS HG2 . 34254 1 155 . 1 1 23 23 LYS HG3 H 1 1.514 0.000 . . . . . . A 23 LYS HG3 . 34254 1 156 . 1 1 23 23 LYS HD2 H 1 1.717 0.006 . . . . . . A 23 LYS HD2 . 34254 1 157 . 1 1 23 23 LYS HD3 H 1 1.717 0.006 . . . . . . A 23 LYS HD3 . 34254 1 158 . 1 1 24 24 SER H H 1 7.830 0.004 . . . . . . A 24 SER H . 34254 1 159 . 1 1 24 24 SER HA H 1 4.289 0.005 . . . . . . A 24 SER HA . 34254 1 160 . 1 1 24 24 SER HB2 H 1 3.859 0.009 . . . . . . A 24 SER HB2 . 34254 1 161 . 1 1 24 24 SER HB3 H 1 3.859 0.009 . . . . . . A 24 SER HB3 . 34254 1 stop_ save_