data_25474 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 25474 _Entry.Title ; NMR structure of Protegrin-3 (PG3) in the presence of DPC micelles ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2015-02-06 _Entry.Accession_date 2015-02-06 _Entry.Last_release_date 2016-02-11 _Entry.Original_release_date 2016-02-11 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.97 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'SOLUTION NMR' _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 K. Usachev . S. . . 25474 2 S. Efimov . V. . . 25474 3 O. Kolosova . V. . . 25474 4 E. Klochkova . A. . . 25474 5 A. Aganov . V. . . 25474 6 V. Klochkov . V. . . 25474 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 25474 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PEPTIDE' . 25474 'DPC micelle' . 25474 protegrin . 25474 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 25474 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 25474 '15N chemical shifts' 14 25474 '1H chemical shifts' 122 25474 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 2 . . 2016-02-11 2015-02-06 update BMRB 'update entry citation' 25474 1 . . 2015-03-23 2015-02-06 original author 'original release' 25474 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MZ6 'BMRB Entry Tracking System' 25474 stop_ save_ ############### # Citations # ############### save_Protegrin-3_monomer _Citation.Sf_category citations _Citation.Sf_framecode Protegrin-3_monomer _Citation.Entry_ID 25474 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 25786621 _Citation.Full_citation . _Citation.Title ; Antimicrobial peptide protegrin-3 adopt an antiparallel dimer in the presence of DPC micelles: a high-resolution NMR study ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biomol. NMR' _Citation.Journal_name_full . _Citation.Journal_volume 62 _Citation.Journal_issue 1 _Citation.Journal_ASTM . _Citation.Journal_ISSN . _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 71 _Citation.Page_last 79 _Citation.Year 2015 _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 Konstantin Usachev . S. . . 25474 1 2 Sergey Efimov . V. . . 25474 1 3 Olga Kolosova . A. . . 25474 1 4 Evelina Klochkova . A. . . 25474 1 5 Albert Aganov . V. . . 25474 1 6 Vladimir Klochkov . V. . . 25474 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 25474 _Assembly.ID 1 _Assembly.Name 'Protegrin-3 (PG3)' _Assembly.BMRB_code . _Assembly.Number_of_components 1 _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 'Protegrin-3 (PG3)' 1 $PG3_monomer A . yes native no no . . . 25474 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_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_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 6 6 SG . 1 . 1 CYS 15 15 SG . . . . . . . . . . 25474 1 2 disulfide single . 1 . 1 CYS 8 8 SG . 1 . 1 CYS 13 13 SG . . . . . . . . . . 25474 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_PG3_monomer _Entity.Sf_category entity _Entity.Sf_framecode PG3_monomer _Entity.Entry_ID 25474 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name PG3_monomer _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 ; RGGGLCYCRRRFCVCVGR ; _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 18 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bond' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 2066.527 _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 . ARG . 25474 1 2 . GLY . 25474 1 3 . GLY . 25474 1 4 . GLY . 25474 1 5 . LEU . 25474 1 6 . CYS . 25474 1 7 . TYR . 25474 1 8 . CYS . 25474 1 9 . ARG . 25474 1 10 . ARG . 25474 1 11 . ARG . 25474 1 12 . PHE . 25474 1 13 . CYS . 25474 1 14 . VAL . 25474 1 15 . CYS . 25474 1 16 . VAL . 25474 1 17 . GLY . 25474 1 18 . ARG . 25474 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 . ARG 1 1 25474 1 . GLY 2 2 25474 1 . GLY 3 3 25474 1 . GLY 4 4 25474 1 . LEU 5 5 25474 1 . CYS 6 6 25474 1 . TYR 7 7 25474 1 . CYS 8 8 25474 1 . ARG 9 9 25474 1 . ARG 10 10 25474 1 . ARG 11 11 25474 1 . PHE 12 12 25474 1 . CYS 13 13 25474 1 . VAL 14 14 25474 1 . CYS 15 15 25474 1 . VAL 16 16 25474 1 . GLY 17 17 25474 1 . ARG 18 18 25474 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 25474 _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 $PG3_monomer . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . 25474 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 25474 _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 $PG3_monomer . 'chemical synthesis' . . . . . . . . . . . . . . . . 25474 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 25474 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _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 PG3_monomer 'natural abundance' . . 1 $PG3_monomer . . 3 . . mg . . . . 25474 1 2 TSP '[U-99% 2H]' . . . . . . 0.01 . . % . . . . 25474 1 3 DPC '[U-99% 2H]' . . . . . . 20 . . mg . . . . 25474 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 25474 _Sample_condition_list.ID 1 _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 temperature 293 . K 25474 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 25474 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 25474 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 25474 1 'peak picking' 25474 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 25474 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 25474 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 25474 2 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 25474 _Software.ID 3 _Software.Name X-PLOR_NIH _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 25474 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 25474 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 25474 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details ; All data were acquired at 700 MHz (Bruker Avance III HD) NMR spectrometer equipped with quadruple resonance (1H, 13C, 15N and 31P) CryoProbe. ; _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 700 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 25474 _NMR_spectrometer_list.ID 1 loop_ _NMR_spectrometer_view.ID _NMR_spectrometer_view.Name _NMR_spectrometer_view.Manufacturer _NMR_spectrometer_view.Model _NMR_spectrometer_view.Serial_number _NMR_spectrometer_view.Field_strength _NMR_spectrometer_view.Details _NMR_spectrometer_view.Citation_ID _NMR_spectrometer_view.Citation_label _NMR_spectrometer_view.Entry_ID _NMR_spectrometer_view.NMR_spectrometer_list_ID 1 spectrometer_1 Bruker Avance . 700 ; All data were acquired at 700 MHz (Bruker Avance III HD) NMR spectrometer equipped with quadruple resonance (1H, 13C, 15N and 31P) CryoProbe ; . . 25474 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 25474 _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 DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25474 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25474 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25474 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25474 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25474 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 25474 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_TSP-d4 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode TSP-d4 _Chem_shift_reference.Entry_ID 25474 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 TSP 'methyl protons' . . . . ppm 0 internal direct 1.0 . . . . . . . . . 25474 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_chem_shift_list_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode assigned_chem_shift_list_1 _Assigned_chem_shift_list.Entry_ID 25474 _Assigned_chem_shift_list.ID 1 _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 $TSP-d4 _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 '2D 1H-1H COSY' . . . 25474 1 3 '2D 1H-1H TOCSY' . . . 25474 1 4 '2D 1H-1H NOESY' . . . 25474 1 5 '2D 1H-15N HSQC' . . . 25474 1 6 '2D 1H-13C HSQC' . . . 25474 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 1 $SPARKY . . 25474 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.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 ARG HA H 1 4.028 . . . . . . A 1 ARG HA . 25474 1 2 . 1 1 1 1 ARG HB2 H 1 1.875 . . . . . . A 1 ARG HB2 . 25474 1 3 . 1 1 1 1 ARG HB3 H 1 1.875 . . . . . . A 1 ARG HB3 . 25474 1 4 . 1 1 1 1 ARG HG2 H 1 1.624 . . . . . . A 1 ARG HG2 . 25474 1 5 . 1 1 1 1 ARG HG3 H 1 1.525 . . . . . . A 1 ARG HG3 . 25474 1 6 . 1 1 1 1 ARG HD2 H 1 3.140 . . . . . . A 1 ARG HD2 . 25474 1 7 . 1 1 1 1 ARG HD3 H 1 3.140 . . . . . . A 1 ARG HD3 . 25474 1 8 . 1 1 1 1 ARG HE H 1 7.348 . . . . . . A 1 ARG HE . 25474 1 9 . 1 1 1 1 ARG C C 13 170.168 . . . . . . A 1 ARG C . 25474 1 10 . 1 1 1 1 ARG CA C 13 52.990 . . . . . . A 1 ARG CA . 25474 1 11 . 1 1 1 1 ARG CB C 13 28.051 . . . . . . A 1 ARG CB . 25474 1 12 . 1 1 1 1 ARG CG C 13 23.563 . . . . . . A 1 ARG CG . 25474 1 13 . 1 1 1 1 ARG CD C 13 40.518 . . . . . . A 1 ARG CD . 25474 1 14 . 1 1 2 2 GLY H H 1 8.943 . . . . . . A 2 GLY H . 25474 1 15 . 1 1 2 2 GLY HA2 H 1 4.017 . . . . . . A 2 GLY HA2 . 25474 1 16 . 1 1 2 2 GLY HA3 H 1 4.017 . . . . . . A 2 GLY HA3 . 25474 1 17 . 1 1 2 2 GLY CA C 13 42.609 . . . . . . A 2 GLY CA . 25474 1 18 . 1 1 2 2 GLY N N 15 111.641 . . . . . . A 2 GLY N . 25474 1 19 . 1 1 3 3 GLY H H 1 8.482 . . . . . . A 3 GLY H . 25474 1 20 . 1 1 3 3 GLY HA2 H 1 3.940 . . . . . . A 3 GLY HA2 . 25474 1 21 . 1 1 3 3 GLY HA3 H 1 3.940 . . . . . . A 3 GLY HA3 . 25474 1 22 . 1 1 3 3 GLY CA C 13 42.733 . . . . . . A 3 GLY CA . 25474 1 23 . 1 1 3 3 GLY N N 15 108.976 . . . . . . A 3 GLY N . 25474 1 24 . 1 1 4 4 GLY H H 1 8.824 . . . . . . A 4 GLY H . 25474 1 25 . 1 1 4 4 GLY HA2 H 1 3.869 . . . . . . A 4 GLY HA2 . 25474 1 26 . 1 1 4 4 GLY HA3 H 1 3.869 . . . . . . A 4 GLY HA3 . 25474 1 27 . 1 1 4 4 GLY CA C 13 43.706 . . . . . . A 4 GLY CA . 25474 1 28 . 1 1 4 4 GLY N N 15 110.406 . . . . . . A 4 GLY N . 25474 1 29 . 1 1 5 5 LEU H H 1 8.661 . . . . . . A 5 LEU H . 25474 1 30 . 1 1 5 5 LEU HA H 1 4.130 . . . . . . A 5 LEU HA . 25474 1 31 . 1 1 5 5 LEU HB2 H 1 1.672 . . . . . . A 5 LEU HB2 . 25474 1 32 . 1 1 5 5 LEU HB3 H 1 1.672 . . . . . . A 5 LEU HB3 . 25474 1 33 . 1 1 5 5 LEU HG H 1 1.541 . . . . . . A 5 LEU HG . 25474 1 34 . 1 1 5 5 LEU HD11 H 1 0.885 . . . . . . A 5 LEU HD11 . 25474 1 35 . 1 1 5 5 LEU HD12 H 1 0.885 . . . . . . A 5 LEU HD12 . 25474 1 36 . 1 1 5 5 LEU HD13 H 1 0.885 . . . . . . A 5 LEU HD13 . 25474 1 37 . 1 1 5 5 LEU HD21 H 1 0.832 . . . . . . A 5 LEU HD21 . 25474 1 38 . 1 1 5 5 LEU HD22 H 1 0.832 . . . . . . A 5 LEU HD22 . 25474 1 39 . 1 1 5 5 LEU HD23 H 1 0.832 . . . . . . A 5 LEU HD23 . 25474 1 40 . 1 1 5 5 LEU CA C 13 54.437 . . . . . . A 5 LEU CA . 25474 1 41 . 1 1 5 5 LEU CB C 13 39.029 . . . . . . A 5 LEU CB . 25474 1 42 . 1 1 5 5 LEU CG C 13 24.458 . . . . . . A 5 LEU CG . 25474 1 43 . 1 1 5 5 LEU CD1 C 13 22.409 . . . . . . A 5 LEU CD1 . 25474 1 44 . 1 1 5 5 LEU CD2 C 13 21.429 . . . . . . A 5 LEU CD2 . 25474 1 45 . 1 1 5 5 LEU N N 15 122.857 . . . . . . A 5 LEU N . 25474 1 46 . 1 1 6 6 CYS H H 1 8.313 . . . . . . A 6 CYS H . 25474 1 47 . 1 1 6 6 CYS HA H 1 4.642 . . . . . . A 6 CYS HA . 25474 1 48 . 1 1 6 6 CYS HB2 H 1 2.870 . . . . . . A 6 CYS HB2 . 25474 1 49 . 1 1 6 6 CYS HB3 H 1 2.870 . . . . . . A 6 CYS HB3 . 25474 1 50 . 1 1 6 6 CYS CA C 13 58.782 . . . . . . A 6 CYS CA . 25474 1 51 . 1 1 6 6 CYS CB C 13 24.366 . . . . . . A 6 CYS CB . 25474 1 52 . 1 1 6 6 CYS N N 15 118.749 . . . . . . A 6 CYS N . 25474 1 53 . 1 1 7 7 TYR H H 1 8.014 . . . . . . A 7 TYR H . 25474 1 54 . 1 1 7 7 TYR HA H 1 4.233 . . . . . . A 7 TYR HA . 25474 1 55 . 1 1 7 7 TYR HB2 H 1 3.068 . . . . . . A 7 TYR HB2 . 25474 1 56 . 1 1 7 7 TYR HB3 H 1 3.068 . . . . . . A 7 TYR HB3 . 25474 1 57 . 1 1 7 7 TYR HD1 H 1 7.052 . . . . . . A 7 TYR HD1 . 25474 1 58 . 1 1 7 7 TYR HD2 H 1 7.052 . . . . . . A 7 TYR HD2 . 25474 1 59 . 1 1 7 7 TYR HE1 H 1 6.709 . . . . . . A 7 TYR HE1 . 25474 1 60 . 1 1 7 7 TYR HE2 H 1 6.709 . . . . . . A 7 TYR HE2 . 25474 1 61 . 1 1 7 7 TYR CA C 13 57.821 . . . . . . A 7 TYR CA . 25474 1 62 . 1 1 7 7 TYR CB C 13 40.694 . . . . . . A 7 TYR CB . 25474 1 63 . 1 1 7 7 TYR CD1 C 13 130.553 . . . . . . A 7 TYR CD1 . 25474 1 64 . 1 1 7 7 TYR CD2 C 13 130.553 . . . . . . A 7 TYR CD2 . 25474 1 65 . 1 1 7 7 TYR CE1 C 13 115.426 . . . . . . A 7 TYR CE1 . 25474 1 66 . 1 1 7 7 TYR CE2 C 13 115.426 . . . . . . A 7 TYR CE2 . 25474 1 67 . 1 1 7 7 TYR N N 15 120.140 . . . . . . A 7 TYR N . 25474 1 68 . 1 1 8 8 CYS H H 1 8.100 . . . . . . A 8 CYS H . 25474 1 69 . 1 1 8 8 CYS HA H 1 4.032 . . . . . . A 8 CYS HA . 25474 1 70 . 1 1 8 8 CYS HB2 H 1 3.012 . . . . . . A 8 CYS HB2 . 25474 1 71 . 1 1 8 8 CYS HB3 H 1 2.688 . . . . . . A 8 CYS HB3 . 25474 1 72 . 1 1 8 8 CYS CA C 13 52.871 . . . . . . A 8 CYS CA . 25474 1 73 . 1 1 8 8 CYS CB C 13 24.840 . . . . . . A 8 CYS CB . 25474 1 74 . 1 1 8 8 CYS N N 15 117.450 . . . . . . A 8 CYS N . 25474 1 75 . 1 1 9 9 ARG H H 1 8.331 . . . . . . A 9 ARG H . 25474 1 76 . 1 1 9 9 ARG HA H 1 3.935 . . . . . . A 9 ARG HA . 25474 1 77 . 1 1 9 9 ARG HB2 H 1 1.919 . . . . . . A 9 ARG HB2 . 25474 1 78 . 1 1 9 9 ARG HB3 H 1 1.759 . . . . . . A 9 ARG HB3 . 25474 1 79 . 1 1 9 9 ARG HG2 H 1 1.588 . . . . . . A 9 ARG HG2 . 25474 1 80 . 1 1 9 9 ARG HG3 H 1 1.588 . . . . . . A 9 ARG HG3 . 25474 1 81 . 1 1 9 9 ARG HD2 H 1 3.096 . . . . . . A 9 ARG HD2 . 25474 1 82 . 1 1 9 9 ARG HE H 1 7.493 . . . . . . A 9 ARG HE . 25474 1 83 . 1 1 9 9 ARG HH21 H 1 7.139 . . . . . . A 9 ARG HH21 . 25474 1 84 . 1 1 9 9 ARG CA C 13 56.412 . . . . . . A 9 ARG CA . 25474 1 85 . 1 1 9 9 ARG CB C 13 27.467 . . . . . . A 9 ARG CB . 25474 1 86 . 1 1 9 9 ARG CG C 13 24.681 . . . . . . A 9 ARG CG . 25474 1 87 . 1 1 9 9 ARG CD C 13 40.666 . . . . . . A 9 ARG CD . 25474 1 88 . 1 1 9 9 ARG N N 15 120.000 . . . . . . A 9 ARG N . 25474 1 89 . 1 1 10 10 ARG H H 1 7.900 . . . . . . A 10 ARG H . 25474 1 90 . 1 1 10 10 ARG HA H 1 4.036 . . . . . . A 10 ARG HA . 25474 1 91 . 1 1 10 10 ARG HB2 H 1 1.757 . . . . . . A 10 ARG HB2 . 25474 1 92 . 1 1 10 10 ARG HB3 H 1 1.757 . . . . . . A 10 ARG HB3 . 25474 1 93 . 1 1 10 10 ARG HG2 H 1 1.606 . . . . . . A 10 ARG HG2 . 25474 1 94 . 1 1 10 10 ARG HG3 H 1 1.522 . . . . . . A 10 ARG HG3 . 25474 1 95 . 1 1 10 10 ARG HD2 H 1 3.093 . . . . . . A 10 ARG HD2 . 25474 1 96 . 1 1 10 10 ARG HD3 H 1 3.093 . . . . . . A 10 ARG HD3 . 25474 1 97 . 1 1 10 10 ARG HE H 1 7.214 . . . . . . A 10 ARG HE . 25474 1 98 . 1 1 10 10 ARG HH21 H 1 7.214 . . . . . . A 10 ARG HH21 . 25474 1 99 . 1 1 10 10 ARG CA C 13 55.596 . . . . . . A 10 ARG CA . 25474 1 100 . 1 1 10 10 ARG CB C 13 27.475 . . . . . . A 10 ARG CB . 25474 1 101 . 1 1 10 10 ARG CG C 13 23.639 . . . . . . A 10 ARG CG . 25474 1 102 . 1 1 10 10 ARG CD C 13 40.531 . . . . . . A 10 ARG CD . 25474 1 103 . 1 1 10 10 ARG NE N 15 84.825 . . . . . . A 10 ARG NE . 25474 1 104 . 1 1 11 11 ARG H H 1 7.957 . . . . . . A 11 ARG H . 25474 1 105 . 1 1 11 11 ARG HA H 1 3.994 . . . . . . A 11 ARG HA . 25474 1 106 . 1 1 11 11 ARG HB2 H 1 1.758 . . . . . . A 11 ARG HB2 . 25474 1 107 . 1 1 11 11 ARG HB3 H 1 1.758 . . . . . . A 11 ARG HB3 . 25474 1 108 . 1 1 11 11 ARG HG2 H 1 1.526 . . . . . . A 11 ARG HG2 . 25474 1 109 . 1 1 11 11 ARG HG3 H 1 1.247 . . . . . . A 11 ARG HG3 . 25474 1 110 . 1 1 11 11 ARG HD2 H 1 2.969 . . . . . . A 11 ARG HD2 . 25474 1 111 . 1 1 11 11 ARG HD3 H 1 2.874 . . . . . . A 11 ARG HD3 . 25474 1 112 . 1 1 11 11 ARG HE H 1 7.398 . . . . . . A 11 ARG HE . 25474 1 113 . 1 1 11 11 ARG HH11 H 1 6.709 . . . . . . A 11 ARG HH11 . 25474 1 114 . 1 1 11 11 ARG HH12 H 1 6.709 . . . . . . A 11 ARG HH12 . 25474 1 115 . 1 1 11 11 ARG HH21 H 1 6.805 . . . . . . A 11 ARG HH21 . 25474 1 116 . 1 1 11 11 ARG HH22 H 1 6.805 . . . . . . A 11 ARG HH22 . 25474 1 117 . 1 1 11 11 ARG CA C 13 54.347 . . . . . . A 11 ARG CA . 25474 1 118 . 1 1 11 11 ARG CB C 13 27.475 . . . . . . A 11 ARG CB . 25474 1 119 . 1 1 11 11 ARG CG C 13 24.055 . . . . . . A 11 ARG CG . 25474 1 120 . 1 1 11 11 ARG CD C 13 39.937 . . . . . . A 11 ARG CD . 25474 1 121 . 1 1 11 11 ARG N N 15 117.419 . . . . . . A 11 ARG N . 25474 1 122 . 1 1 12 12 PHE H H 1 8.138 . . . . . . A 12 PHE H . 25474 1 123 . 1 1 12 12 PHE HA H 1 4.348 . . . . . . A 12 PHE HA . 25474 1 124 . 1 1 12 12 PHE HB2 H 1 3.187 . . . . . . A 12 PHE HB2 . 25474 1 125 . 1 1 12 12 PHE HB3 H 1 2.982 . . . . . . A 12 PHE HB3 . 25474 1 126 . 1 1 12 12 PHE HD1 H 1 7.054 . . . . . . A 12 PHE HD1 . 25474 1 127 . 1 1 12 12 PHE HD2 H 1 7.054 . . . . . . A 12 PHE HD2 . 25474 1 128 . 1 1 12 12 PHE HE1 H 1 7.139 . . . . . . A 12 PHE HE1 . 25474 1 129 . 1 1 12 12 PHE HE2 H 1 7.139 . . . . . . A 12 PHE HE2 . 25474 1 130 . 1 1 12 12 PHE CA C 13 58.491 . . . . . . A 12 PHE CA . 25474 1 131 . 1 1 12 12 PHE CB C 13 36.982 . . . . . . A 12 PHE CB . 25474 1 132 . 1 1 12 12 PHE CD1 C 13 126.584 . . . . . . A 12 PHE CD1 . 25474 1 133 . 1 1 12 12 PHE CD2 C 13 126.584 . . . . . . A 12 PHE CD2 . 25474 1 134 . 1 1 12 12 PHE CE1 C 13 129.118 . . . . . . A 12 PHE CE1 . 25474 1 135 . 1 1 12 12 PHE CE2 C 13 129.118 . . . . . . A 12 PHE CE2 . 25474 1 136 . 1 1 13 13 CYS H H 1 8.047 . . . . . . A 13 CYS H . 25474 1 137 . 1 1 13 13 CYS HA H 1 4.155 . . . . . . A 13 CYS HA . 25474 1 138 . 1 1 13 13 CYS HB2 H 1 2.961 . . . . . . A 13 CYS HB2 . 25474 1 139 . 1 1 13 13 CYS HB3 H 1 2.887 . . . . . . A 13 CYS HB3 . 25474 1 140 . 1 1 13 13 CYS CB C 13 24.426 . . . . . . A 13 CYS CB . 25474 1 141 . 1 1 13 13 CYS N N 15 119.944 . . . . . . A 13 CYS N . 25474 1 142 . 1 1 14 14 VAL H H 1 7.836 . . . . . . A 14 VAL H . 25474 1 143 . 1 1 14 14 VAL HA H 1 3.932 . . . . . . A 14 VAL HA . 25474 1 144 . 1 1 14 14 VAL HB H 1 2.059 . . . . . . A 14 VAL HB . 25474 1 145 . 1 1 14 14 VAL HG11 H 1 0.923 . . . . . . A 14 VAL HG11 . 25474 1 146 . 1 1 14 14 VAL HG12 H 1 0.923 . . . . . . A 14 VAL HG12 . 25474 1 147 . 1 1 14 14 VAL HG13 H 1 0.923 . . . . . . A 14 VAL HG13 . 25474 1 148 . 1 1 14 14 VAL HG21 H 1 0.872 . . . . . . A 14 VAL HG21 . 25474 1 149 . 1 1 14 14 VAL HG22 H 1 0.872 . . . . . . A 14 VAL HG22 . 25474 1 150 . 1 1 14 14 VAL HG23 H 1 0.872 . . . . . . A 14 VAL HG23 . 25474 1 151 . 1 1 14 14 VAL CA C 13 61.054 . . . . . . A 14 VAL CA . 25474 1 152 . 1 1 14 14 VAL CB C 13 29.860 . . . . . . A 14 VAL CB . 25474 1 153 . 1 1 14 14 VAL CG1 C 13 18.766 . . . . . . A 14 VAL CG1 . 25474 1 154 . 1 1 15 15 CYS H H 1 8.045 . . . . . . A 15 CYS H . 25474 1 155 . 1 1 15 15 CYS HA H 1 4.275 . . . . . . A 15 CYS HA . 25474 1 156 . 1 1 15 15 CYS HB2 H 1 2.849 . . . . . . A 15 CYS HB2 . 25474 1 157 . 1 1 15 15 CYS HB3 H 1 2.809 . . . . . . A 15 CYS HB3 . 25474 1 158 . 1 1 15 15 CYS CA C 13 57.856 . . . . . . A 15 CYS CA . 25474 1 159 . 1 1 15 15 CYS CB C 13 25.187 . . . . . . A 15 CYS CB . 25474 1 160 . 1 1 15 15 CYS N N 15 117.212 . . . . . . A 15 CYS N . 25474 1 161 . 1 1 16 16 VAL H H 1 7.743 . . . . . . A 16 VAL H . 25474 1 162 . 1 1 16 16 VAL HA H 1 4.075 . . . . . . A 16 VAL HA . 25474 1 163 . 1 1 16 16 VAL HB H 1 2.033 . . . . . . A 16 VAL HB . 25474 1 164 . 1 1 16 16 VAL HG11 H 1 0.723 . . . . . . A 16 VAL HG11 . 25474 1 165 . 1 1 16 16 VAL HG12 H 1 0.723 . . . . . . A 16 VAL HG12 . 25474 1 166 . 1 1 16 16 VAL HG13 H 1 0.723 . . . . . . A 16 VAL HG13 . 25474 1 167 . 1 1 16 16 VAL HG21 H 1 0.723 . . . . . . A 16 VAL HG21 . 25474 1 168 . 1 1 16 16 VAL HG22 H 1 0.723 . . . . . . A 16 VAL HG22 . 25474 1 169 . 1 1 16 16 VAL HG23 H 1 0.723 . . . . . . A 16 VAL HG23 . 25474 1 170 . 1 1 16 16 VAL CA C 13 59.486 . . . . . . A 16 VAL CA . 25474 1 171 . 1 1 16 16 VAL CB C 13 29.632 . . . . . . A 16 VAL CB . 25474 1 172 . 1 1 16 16 VAL CG1 C 13 18.763 . . . . . . A 16 VAL CG1 . 25474 1 173 . 1 1 16 16 VAL CG2 C 13 17.658 . . . . . . A 16 VAL CG2 . 25474 1 174 . 1 1 17 17 GLY H H 1 8.001 . . . . . . A 17 GLY H . 25474 1 175 . 1 1 17 17 GLY HA2 H 1 3.859 . . . . . . A 17 GLY HA2 . 25474 1 176 . 1 1 17 17 GLY HA3 H 1 3.859 . . . . . . A 17 GLY HA3 . 25474 1 177 . 1 1 17 17 GLY CA C 13 42.780 . . . . . . A 17 GLY CA . 25474 1 178 . 1 1 17 17 GLY N N 15 110.355 . . . . . . A 17 GLY N . 25474 1 179 . 1 1 18 18 ARG H H 1 7.871 . . . . . . A 18 ARG H . 25474 1 180 . 1 1 18 18 ARG HA H 1 4.244 . . . . . . A 18 ARG HA . 25474 1 181 . 1 1 18 18 ARG HB2 H 1 1.847 . . . . . . A 18 ARG HB2 . 25474 1 182 . 1 1 18 18 ARG HB3 H 1 1.847 . . . . . . A 18 ARG HB3 . 25474 1 183 . 1 1 18 18 ARG HG2 H 1 1.596 . . . . . . A 18 ARG HG2 . 25474 1 184 . 1 1 18 18 ARG HG3 H 1 1.530 . . . . . . A 18 ARG HG3 . 25474 1 185 . 1 1 18 18 ARG HD2 H 1 3.096 . . . . . . A 18 ARG HD2 . 25474 1 186 . 1 1 18 18 ARG HD3 H 1 3.096 . . . . . . A 18 ARG HD3 . 25474 1 187 . 1 1 18 18 ARG HE H 1 7.349 . . . . . . A 18 ARG HE . 25474 1 188 . 1 1 18 18 ARG CA C 13 53.059 . . . . . . A 18 ARG CA . 25474 1 189 . 1 1 18 18 ARG CB C 13 28.539 . . . . . . A 18 ARG CB . 25474 1 190 . 1 1 18 18 ARG CG C 13 24.656 . . . . . . A 18 ARG CG . 25474 1 191 . 1 1 18 18 ARG CD C 13 40.640 . . . . . . A 18 ARG CD . 25474 1 192 . 1 1 18 18 ARG N N 15 121.880 . . . . . . A 18 ARG N . 25474 1 stop_ save_