data_30520 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 30520 _Entry.Title ; A consensus human beta defensin ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2018-09-22 _Entry.Accession_date 2018-09-22 _Entry.Last_release_date 2018-10-10 _Entry.Original_release_date 2018-10-10 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.6.0 _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' 30520 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 C. Amero C. . . . 30520 2 J. Villegas-Moreno J. . . . 30520 3 A. Rodriguez A. . . . 30520 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'ANTIMICROBIAL PROTEIN' . 30520 'Human beta-defensin' . 30520 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 30520 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 94 30520 '15N chemical shifts' 33 30520 '1H chemical shifts' 206 30520 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 . . 2020-05-22 2018-09-22 update BMRB 'update entry citation' 30520 1 . . 2019-08-23 2018-09-22 original author 'original release' 30520 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 6MJV . 30520 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 30520 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.PubMed_ID 31325337 _Citation.DOI . _Citation.Full_citation . _Citation.Title ; Antimicrobial Activity and Structure of a Consensus Human beta-Defensin and Its Comparison to a Novel Putative hBD10 ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev Proteins _Citation.Journal_name_full . _Citation.Journal_volume 88 _Citation.Journal_issue 1 _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 175 _Citation.Page_last 186 _Citation.Year 2020 _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 A. Rodriguez A. . . . 30520 1 2 M. Pedersen M. O. . . 30520 1 3 E. Villegas E. . . . 30520 1 4 B. Rivas-Santiago B. . . . 30520 1 5 J. Villegas-Moreno J. . . . 30520 1 6 C. Amero C. . . . 30520 1 7 R. Norton R. S. . . 30520 1 8 G. Corzo G. . . . 30520 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 30520 _Assembly.ID 1 _Assembly.Name 'Human beta-defensin' _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 . . . . . . 30520 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 3 3 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . . . 30520 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . . . 30520 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 30 30 SG . . . . . . . . . . . . 30520 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity_1 _Entity.Sf_category entity _Entity.Sf_framecode entity_1 _Entity.Entry_ID 30520 _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 ; KKCWNGGRCRKKCKENEKPI GYCRNGKKCCVN ; _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 32 _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 . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3743.524 _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 . LYS . 30520 1 2 . LYS . 30520 1 3 . CYS . 30520 1 4 . TRP . 30520 1 5 . ASN . 30520 1 6 . GLY . 30520 1 7 . GLY . 30520 1 8 . ARG . 30520 1 9 . CYS . 30520 1 10 . ARG . 30520 1 11 . LYS . 30520 1 12 . LYS . 30520 1 13 . CYS . 30520 1 14 . LYS . 30520 1 15 . GLU . 30520 1 16 . ASN . 30520 1 17 . GLU . 30520 1 18 . LYS . 30520 1 19 . PRO . 30520 1 20 . ILE . 30520 1 21 . GLY . 30520 1 22 . TYR . 30520 1 23 . CYS . 30520 1 24 . ARG . 30520 1 25 . ASN . 30520 1 26 . GLY . 30520 1 27 . LYS . 30520 1 28 . LYS . 30520 1 29 . CYS . 30520 1 30 . CYS . 30520 1 31 . VAL . 30520 1 32 . ASN . 30520 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 . LYS 1 1 30520 1 . LYS 2 2 30520 1 . CYS 3 3 30520 1 . TRP 4 4 30520 1 . ASN 5 5 30520 1 . GLY 6 6 30520 1 . GLY 7 7 30520 1 . ARG 8 8 30520 1 . CYS 9 9 30520 1 . ARG 10 10 30520 1 . LYS 11 11 30520 1 . LYS 12 12 30520 1 . CYS 13 13 30520 1 . LYS 14 14 30520 1 . GLU 15 15 30520 1 . ASN 16 16 30520 1 . GLU 17 17 30520 1 . LYS 18 18 30520 1 . PRO 19 19 30520 1 . ILE 20 20 30520 1 . GLY 21 21 30520 1 . TYR 22 22 30520 1 . CYS 23 23 30520 1 . ARG 24 24 30520 1 . ASN 25 25 30520 1 . GLY 26 26 30520 1 . LYS 27 27 30520 1 . LYS 28 28 30520 1 . CYS 29 29 30520 1 . CYS 30 30 30520 1 . VAL 31 31 30520 1 . ASN 32 32 30520 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 30520 _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 . 9606 organism . 'Homo sapiens' Human . . Eukaryota Metazoa Homo sapiens . . . . . . . . . . . . . 30520 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 30520 _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' . . . . . . . . . . . . . . . . 30520 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 30520 _Sample.ID 1 _Sample.Name . _Sample.Type solution _Sample.Sub_type . _Sample.Details '1.3 mg/mL peptide, 93% H2O/7% D2O' _Sample.Aggregate_sample_number . _Sample.Solvent_system '93% H2O/7% 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 . . 1.3 . . mg/mL . . . . 30520 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 30520 _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 . 'Not defined' 30520 1 pH 5.6 . pH 30520 1 pressure 1 . atm 30520 1 temperature 298 . K 30520 1 stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Software.Sf_category software _Software.Sf_framecode software_1 _Software.Entry_ID 30520 _Software.ID 1 _Software.Type . _Software.Name NMRPipe _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 30520 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . processing 30520 1 stop_ save_ save_software_2 _Software.Sf_category software _Software.Sf_framecode software_2 _Software.Entry_ID 30520 _Software.ID 2 _Software.Type . _Software.Name CARA _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Keller and Wuthrich' . . 30520 2 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'data analysis' 30520 2 stop_ save_ save_software_3 _Software.Sf_category software _Software.Sf_framecode software_3 _Software.Entry_ID 30520 _Software.ID 3 _Software.Type . _Software.Name 'X-PLOR NIH' _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 30520 3 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . refinement 30520 3 . 'structure calculation' 30520 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 30520 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AvanceIII _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 30520 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 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 30520 _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 AvanceIII . 600 . . . 30520 1 2 NMR_spectrometer_2 Bruker Avance . 800 . . . 30520 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 30520 _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 COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30520 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30520 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30520 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $NMR_spectrometer_2 . . . . . . . . . . . . . . . . 30520 1 5 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30520 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $NMR_spectrometer_1 . . . . . . . . . . . . . . . . 30520 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 30520 _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 water protons . . . . ppm 4.772 internal direct 1.0 . . . . . 30520 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 30520 _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 COSY' . . . 30520 1 2 '2D 1H-1H TOCSY' . . . 30520 1 3 '2D 1H-1H NOESY' . . . 30520 1 4 '2D 1H-1H NOESY' . . . 30520 1 5 '2D 1H-15N HSQC' . . . 30520 1 6 '2D 1H-13C HSQC' . . . 30520 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 2 2 LYS H H 1 8.211 0.000 . 1 . . . . A 2 LYS H . 30520 1 2 . 1 . 1 2 2 LYS HA H 1 4.169 0.000 . 1 . . . . A 2 LYS HA . 30520 1 3 . 1 . 1 2 2 LYS HB2 H 1 1.905 0.000 . 2 . . . . A 2 LYS HB2 . 30520 1 4 . 1 . 1 2 2 LYS HB3 H 1 1.888 0.000 . 2 . . . . A 2 LYS HB3 . 30520 1 5 . 1 . 1 2 2 LYS HG2 H 1 1.272 0.000 . 2 . . . . A 2 LYS HG2 . 30520 1 6 . 1 . 1 2 2 LYS HG3 H 1 1.241 0.000 . 2 . . . . A 2 LYS HG3 . 30520 1 7 . 1 . 1 2 2 LYS HD2 H 1 1.656 0.000 . 2 . . . . A 2 LYS HD2 . 30520 1 8 . 1 . 1 2 2 LYS HD3 H 1 1.630 0.000 . 2 . . . . A 2 LYS HD3 . 30520 1 9 . 1 . 1 2 2 LYS HE2 H 1 3.254 0.000 . 2 . . . . A 2 LYS HE2 . 30520 1 10 . 1 . 1 2 2 LYS HE3 H 1 3.222 0.000 . 2 . . . . A 2 LYS HE3 . 30520 1 11 . 1 . 1 2 2 LYS CA C 13 58.078 0.000 . 1 . . . . A 2 LYS CA . 30520 1 12 . 1 . 1 2 2 LYS CB C 13 32.000 0.000 . 1 . . . . A 2 LYS CB . 30520 1 13 . 1 . 1 2 2 LYS CG C 13 25.710 0.000 . 1 . . . . A 2 LYS CG . 30520 1 14 . 1 . 1 2 2 LYS CD C 13 27.047 0.000 . 1 . . . . A 2 LYS CD . 30520 1 15 . 1 . 1 2 2 LYS CE C 13 41.364 0.000 . 1 . . . . A 2 LYS CE . 30520 1 16 . 1 . 1 3 3 CYS H H 1 8.040 0.000 . 1 . . . . A 3 CYS H . 30520 1 17 . 1 . 1 3 3 CYS HA H 1 4.473 0.000 . 1 . . . . A 3 CYS HA . 30520 1 18 . 1 . 1 3 3 CYS HB2 H 1 2.641 0.000 . 2 . . . . A 3 CYS HB2 . 30520 1 19 . 1 . 1 3 3 CYS HB3 H 1 2.770 0.000 . 2 . . . . A 3 CYS HB3 . 30520 1 20 . 1 . 1 3 3 CYS CA C 13 56.088 0.000 . 1 . . . . A 3 CYS CA . 30520 1 21 . 1 . 1 3 3 CYS CB C 13 41.528 0.000 . 1 . . . . A 3 CYS CB . 30520 1 22 . 1 . 1 3 3 CYS N N 15 118.815 0.000 . 1 . . . . A 3 CYS N . 30520 1 23 . 1 . 1 4 4 TRP H H 1 7.344 0.000 . 1 . . . . A 4 TRP H . 30520 1 24 . 1 . 1 4 4 TRP HA H 1 4.589 0.000 . 1 . . . . A 4 TRP HA . 30520 1 25 . 1 . 1 4 4 TRP HB2 H 1 3.269 0.000 . 2 . . . . A 4 TRP HB2 . 30520 1 26 . 1 . 1 4 4 TRP HB3 H 1 3.321 0.000 . 2 . . . . A 4 TRP HB3 . 30520 1 27 . 1 . 1 4 4 TRP HD1 H 1 7.224 0.000 . 1 . . . . A 4 TRP HD1 . 30520 1 28 . 1 . 1 4 4 TRP HE1 H 1 7.711 0.000 . 1 . . . . A 4 TRP HE1 . 30520 1 29 . 1 . 1 4 4 TRP HZ2 H 1 7.479 0.000 . 1 . . . . A 4 TRP HZ2 . 30520 1 30 . 1 . 1 4 4 TRP HZ3 H 1 7.156 0.000 . 1 . . . . A 4 TRP HZ3 . 30520 1 31 . 1 . 1 4 4 TRP HH2 H 1 7.270 0.000 . 1 . . . . A 4 TRP HH2 . 30520 1 32 . 1 . 1 4 4 TRP CA C 13 57.280 0.000 . 1 . . . . A 4 TRP CA . 30520 1 33 . 1 . 1 4 4 TRP CB C 13 29.190 0.000 . 1 . . . . A 4 TRP CB . 30520 1 34 . 1 . 1 4 4 TRP N N 15 121.516 0.000 . 1 . . . . A 4 TRP N . 30520 1 35 . 1 . 1 4 4 TRP NE1 N 15 127.000 0.000 . 1 . . . . A 4 TRP NE1 . 30520 1 36 . 1 . 1 5 5 ASN H H 1 8.561 0.000 . 1 . . . . A 5 ASN H . 30520 1 37 . 1 . 1 5 5 ASN HA H 1 4.360 0.000 . 1 . . . . A 5 ASN HA . 30520 1 38 . 1 . 1 5 5 ASN HB2 H 1 2.461 0.000 . 2 . . . . A 5 ASN HB2 . 30520 1 39 . 1 . 1 5 5 ASN HB3 H 1 2.914 0.000 . 2 . . . . A 5 ASN HB3 . 30520 1 40 . 1 . 1 5 5 ASN HD21 H 1 6.815 0.000 . 1 . . . . A 5 ASN HD21 . 30520 1 41 . 1 . 1 5 5 ASN HD22 H 1 7.086 0.000 . 1 . . . . A 5 ASN HD22 . 30520 1 42 . 1 . 1 5 5 ASN CA C 13 53.463 0.000 . 1 . . . . A 5 ASN CA . 30520 1 43 . 1 . 1 5 5 ASN CB C 13 37.025 0.000 . 1 . . . . A 5 ASN CB . 30520 1 44 . 1 . 1 5 5 ASN N N 15 122.275 0.000 . 1 . . . . A 5 ASN N . 30520 1 45 . 1 . 1 5 5 ASN ND2 N 15 110.782 0.000 . 1 . . . . A 5 ASN ND2 . 30520 1 46 . 1 . 1 6 6 GLY H H 1 8.347 0.000 . 1 . . . . A 6 GLY H . 30520 1 47 . 1 . 1 6 6 GLY HA2 H 1 4.082 0.000 . 2 . . . . A 6 GLY HA2 . 30520 1 48 . 1 . 1 6 6 GLY HA3 H 1 3.751 0.000 . 2 . . . . A 6 GLY HA3 . 30520 1 49 . 1 . 1 6 6 GLY CA C 13 45.335 0.000 . 1 . . . . A 6 GLY CA . 30520 1 50 . 1 . 1 6 6 GLY N N 15 105.544 0.000 . 1 . . . . A 6 GLY N . 30520 1 51 . 1 . 1 7 7 GLY H H 1 7.820 0.000 . 1 . . . . A 7 GLY H . 30520 1 52 . 1 . 1 7 7 GLY HA2 H 1 3.417 0.000 . 2 . . . . A 7 GLY HA2 . 30520 1 53 . 1 . 1 7 7 GLY HA3 H 1 4.292 0.000 . 2 . . . . A 7 GLY HA3 . 30520 1 54 . 1 . 1 7 7 GLY CA C 13 45.314 0.000 . 1 . . . . A 7 GLY CA . 30520 1 55 . 1 . 1 7 7 GLY N N 15 107.784 0.000 . 1 . . . . A 7 GLY N . 30520 1 56 . 1 . 1 8 8 ARG H H 1 8.548 0.000 . 1 . . . . A 8 ARG H . 30520 1 57 . 1 . 1 8 8 ARG HA H 1 4.764 0.000 . 1 . . . . A 8 ARG HA . 30520 1 58 . 1 . 1 8 8 ARG HB2 H 1 1.739 0.000 . 2 . . . . A 8 ARG HB2 . 30520 1 59 . 1 . 1 8 8 ARG HB3 H 1 1.706 0.000 . 2 . . . . A 8 ARG HB3 . 30520 1 60 . 1 . 1 8 8 ARG HG2 H 1 1.626 0.000 . 2 . . . . A 8 ARG HG2 . 30520 1 61 . 1 . 1 8 8 ARG HG3 H 1 1.575 0.000 . 2 . . . . A 8 ARG HG3 . 30520 1 62 . 1 . 1 8 8 ARG HD2 H 1 3.148 0.000 . 2 . . . . A 8 ARG HD2 . 30520 1 63 . 1 . 1 8 8 ARG HD3 H 1 3.205 0.000 . 2 . . . . A 8 ARG HD3 . 30520 1 64 . 1 . 1 8 8 ARG CA C 13 53.768 0.000 . 1 . . . . A 8 ARG CA . 30520 1 65 . 1 . 1 8 8 ARG CB C 13 28.745 0.000 . 1 . . . . A 8 ARG CB . 30520 1 66 . 1 . 1 8 8 ARG CG C 13 26.984 0.000 . 1 . . . . A 8 ARG CG . 30520 1 67 . 1 . 1 8 8 ARG CD C 13 42.663 0.000 . 1 . . . . A 8 ARG CD . 30520 1 68 . 1 . 1 8 8 ARG N N 15 118.911 0.000 . 1 . . . . A 8 ARG N . 30520 1 69 . 1 . 1 9 9 CYS H H 1 8.542 0.000 . 1 . . . . A 9 CYS H . 30520 1 70 . 1 . 1 9 9 CYS HA H 1 5.523 0.000 . 1 . . . . A 9 CYS HA . 30520 1 71 . 1 . 1 9 9 CYS HB2 H 1 2.731 0.000 . 2 . . . . A 9 CYS HB2 . 30520 1 72 . 1 . 1 9 9 CYS HB3 H 1 2.958 0.000 . 2 . . . . A 9 CYS HB3 . 30520 1 73 . 1 . 1 9 9 CYS CA C 13 54.564 0.000 . 1 . . . . A 9 CYS CA . 30520 1 74 . 1 . 1 9 9 CYS CB C 13 36.930 0.000 . 1 . . . . A 9 CYS CB . 30520 1 75 . 1 . 1 9 9 CYS N N 15 117.442 0.000 . 1 . . . . A 9 CYS N . 30520 1 76 . 1 . 1 10 10 ARG H H 1 9.682 0.000 . 1 . . . . A 10 ARG H . 30520 1 77 . 1 . 1 10 10 ARG HA H 1 4.887 0.000 . 1 . . . . A 10 ARG HA . 30520 1 78 . 1 . 1 10 10 ARG HB2 H 1 1.522 0.000 . 2 . . . . A 10 ARG HB2 . 30520 1 79 . 1 . 1 10 10 ARG HB3 H 1 1.799 0.000 . 2 . . . . A 10 ARG HB3 . 30520 1 80 . 1 . 1 10 10 ARG HG2 H 1 1.241 0.000 . 1 . . . . A 10 ARG HG2 . 30520 1 81 . 1 . 1 10 10 ARG HG3 H 1 1.241 0.000 . 1 . . . . A 10 ARG HG3 . 30520 1 82 . 1 . 1 10 10 ARG CA C 13 55.257 0.000 . 1 . . . . A 10 ARG CA . 30520 1 83 . 1 . 1 10 10 ARG CB C 13 33.000 0.000 . 1 . . . . A 10 ARG CB . 30520 1 84 . 1 . 1 10 10 ARG CG C 13 27.501 0.000 . 1 . . . . A 10 ARG CG . 30520 1 85 . 1 . 1 10 10 ARG CD C 13 42.695 0.000 . 1 . . . . A 10 ARG CD . 30520 1 86 . 1 . 1 10 10 ARG N N 15 123.816 0.000 . 1 . . . . A 10 ARG N . 30520 1 87 . 1 . 1 11 11 LYS H H 1 8.329 0.000 . 1 . . . . A 11 LYS H . 30520 1 88 . 1 . 1 11 11 LYS HA H 1 4.114 0.000 . 1 . . . . A 11 LYS HA . 30520 1 89 . 1 . 1 11 11 LYS HB2 H 1 1.329 0.000 . 2 . . . . A 11 LYS HB2 . 30520 1 90 . 1 . 1 11 11 LYS HB3 H 1 1.891 0.000 . 2 . . . . A 11 LYS HB3 . 30520 1 91 . 1 . 1 11 11 LYS HG2 H 1 1.351 0.000 . 2 . . . . A 11 LYS HG2 . 30520 1 92 . 1 . 1 11 11 LYS HG3 H 1 1.458 0.000 . 2 . . . . A 11 LYS HG3 . 30520 1 93 . 1 . 1 11 11 LYS HD2 H 1 1.747 0.000 . 2 . . . . A 11 LYS HD2 . 30520 1 94 . 1 . 1 11 11 LYS HD3 H 1 1.757 0.000 . 2 . . . . A 11 LYS HD3 . 30520 1 95 . 1 . 1 11 11 LYS HE2 H 1 3.022 0.000 . 2 . . . . A 11 LYS HE2 . 30520 1 96 . 1 . 1 11 11 LYS HE3 H 1 3.003 0.000 . 2 . . . . A 11 LYS HE3 . 30520 1 97 . 1 . 1 11 11 LYS CA C 13 59.529 0.000 . 1 . . . . A 11 LYS CA . 30520 1 98 . 1 . 1 11 11 LYS CB C 13 33.143 0.000 . 1 . . . . A 11 LYS CB . 30520 1 99 . 1 . 1 11 11 LYS CG C 13 24.000 0.000 . 1 . . . . A 11 LYS CG . 30520 1 100 . 1 . 1 11 11 LYS CD C 13 29.032 0.000 . 1 . . . . A 11 LYS CD . 30520 1 101 . 1 . 1 11 11 LYS CE C 13 41.643 0.000 . 1 . . . . A 11 LYS CE . 30520 1 102 . 1 . 1 12 12 LYS H H 1 7.397 0.000 . 1 . . . . A 12 LYS H . 30520 1 103 . 1 . 1 12 12 LYS HA H 1 4.321 0.000 . 1 . . . . A 12 LYS HA . 30520 1 104 . 1 . 1 12 12 LYS HB2 H 1 1.687 0.000 . 2 . . . . A 12 LYS HB2 . 30520 1 105 . 1 . 1 12 12 LYS HB3 H 1 1.668 0.000 . 2 . . . . A 12 LYS HB3 . 30520 1 106 . 1 . 1 12 12 LYS HG2 H 1 1.404 0.000 . 2 . . . . A 12 LYS HG2 . 30520 1 107 . 1 . 1 12 12 LYS HG3 H 1 1.388 0.000 . 2 . . . . A 12 LYS HG3 . 30520 1 108 . 1 . 1 12 12 LYS HD2 H 1 1.641 0.000 . 2 . . . . A 12 LYS HD2 . 30520 1 109 . 1 . 1 12 12 LYS HD3 H 1 1.656 0.000 . 2 . . . . A 12 LYS HD3 . 30520 1 110 . 1 . 1 12 12 LYS HE2 H 1 3.009 0.000 . 2 . . . . A 12 LYS HE2 . 30520 1 111 . 1 . 1 12 12 LYS HE3 H 1 3.002 0.000 . 2 . . . . A 12 LYS HE3 . 30520 1 112 . 1 . 1 12 12 LYS CA C 13 54.540 0.000 . 1 . . . . A 12 LYS CA . 30520 1 113 . 1 . 1 12 12 LYS CB C 13 32.928 0.000 . 1 . . . . A 12 LYS CB . 30520 1 114 . 1 . 1 12 12 LYS CG C 13 24.000 0.000 . 1 . . . . A 12 LYS CG . 30520 1 115 . 1 . 1 12 12 LYS CD C 13 28.647 0.000 . 1 . . . . A 12 LYS CD . 30520 1 116 . 1 . 1 12 12 LYS CE C 13 41.230 0.000 . 1 . . . . A 12 LYS CE . 30520 1 117 . 1 . 1 12 12 LYS N N 15 115.498 0.000 . 1 . . . . A 12 LYS N . 30520 1 118 . 1 . 1 13 13 CYS H H 1 8.803 0.000 . 1 . . . . A 13 CYS H . 30520 1 119 . 1 . 1 13 13 CYS HA H 1 4.801 0.000 . 1 . . . . A 13 CYS HA . 30520 1 120 . 1 . 1 13 13 CYS HB2 H 1 2.648 0.000 . 2 . . . . A 13 CYS HB2 . 30520 1 121 . 1 . 1 13 13 CYS HB3 H 1 3.316 0.000 . 2 . . . . A 13 CYS HB3 . 30520 1 122 . 1 . 1 13 13 CYS CA C 13 53.726 0.000 . 1 . . . . A 13 CYS CA . 30520 1 123 . 1 . 1 13 13 CYS CB C 13 34.172 0.000 . 1 . . . . A 13 CYS CB . 30520 1 124 . 1 . 1 13 13 CYS N N 15 121.984 0.000 . 1 . . . . A 13 CYS N . 30520 1 125 . 1 . 1 14 14 LYS H H 1 8.663 0.000 . 1 . . . . A 14 LYS H . 30520 1 126 . 1 . 1 14 14 LYS HA H 1 4.277 0.000 . 1 . . . . A 14 LYS HA . 30520 1 127 . 1 . 1 14 14 LYS HB2 H 1 1.432 0.000 . 2 . . . . A 14 LYS HB2 . 30520 1 128 . 1 . 1 14 14 LYS HB3 H 1 2.012 0.000 . 2 . . . . A 14 LYS HB3 . 30520 1 129 . 1 . 1 14 14 LYS HG2 H 1 1.454 0.000 . 2 . . . . A 14 LYS HG2 . 30520 1 130 . 1 . 1 14 14 LYS HG3 H 1 1.439 0.000 . 2 . . . . A 14 LYS HG3 . 30520 1 131 . 1 . 1 14 14 LYS HD2 H 1 1.670 0.000 . 2 . . . . A 14 LYS HD2 . 30520 1 132 . 1 . 1 14 14 LYS HD3 H 1 1.658 0.000 . 2 . . . . A 14 LYS HD3 . 30520 1 133 . 1 . 1 14 14 LYS HE2 H 1 2.932 0.000 . 2 . . . . A 14 LYS HE2 . 30520 1 134 . 1 . 1 14 14 LYS HE3 H 1 2.945 0.000 . 2 . . . . A 14 LYS HE3 . 30520 1 135 . 1 . 1 14 14 LYS CA C 13 56.070 0.000 . 1 . . . . A 14 LYS CA . 30520 1 136 . 1 . 1 14 14 LYS CB C 13 32.933 0.000 . 1 . . . . A 14 LYS CB . 30520 1 137 . 1 . 1 14 14 LYS CG C 13 25.315 0.000 . 1 . . . . A 14 LYS CG . 30520 1 138 . 1 . 1 14 14 LYS CD C 13 28.368 0.000 . 1 . . . . A 14 LYS CD . 30520 1 139 . 1 . 1 14 14 LYS CE C 13 41.413 0.000 . 1 . . . . A 14 LYS CE . 30520 1 140 . 1 . 1 14 14 LYS N N 15 120.848 0.000 . 1 . . . . A 14 LYS N . 30520 1 141 . 1 . 1 15 15 GLU H H 1 8.967 0.000 . 1 . . . . A 15 GLU H . 30520 1 142 . 1 . 1 15 15 GLU HA H 1 4.018 0.000 . 1 . . . . A 15 GLU HA . 30520 1 143 . 1 . 1 15 15 GLU HB2 H 1 2.008 0.000 . 2 . . . . A 15 GLU HB2 . 30520 1 144 . 1 . 1 15 15 GLU HB3 H 1 2.034 0.000 . 2 . . . . A 15 GLU HB3 . 30520 1 145 . 1 . 1 15 15 GLU HG2 H 1 2.348 0.000 . 2 . . . . A 15 GLU HG2 . 30520 1 146 . 1 . 1 15 15 GLU HG3 H 1 2.362 0.000 . 2 . . . . A 15 GLU HG3 . 30520 1 147 . 1 . 1 15 15 GLU CA C 13 58.437 0.000 . 1 . . . . A 15 GLU CA . 30520 1 148 . 1 . 1 15 15 GLU CB C 13 32.981 0.000 . 1 . . . . A 15 GLU CB . 30520 1 149 . 1 . 1 15 15 GLU CG C 13 33.768 0.000 . 1 . . . . A 15 GLU CG . 30520 1 150 . 1 . 1 15 15 GLU N N 15 119.702 0.000 . 1 . . . . A 15 GLU N . 30520 1 151 . 1 . 1 16 16 ASN H H 1 8.231 0.000 . 1 . . . . A 16 ASN H . 30520 1 152 . 1 . 1 16 16 ASN HA H 1 4.717 0.000 . 1 . . . . A 16 ASN HA . 30520 1 153 . 1 . 1 16 16 ASN HB2 H 1 2.771 0.000 . 2 . . . . A 16 ASN HB2 . 30520 1 154 . 1 . 1 16 16 ASN HB3 H 1 3.101 0.000 . 2 . . . . A 16 ASN HB3 . 30520 1 155 . 1 . 1 16 16 ASN HD21 H 1 6.840 0.000 . 1 . . . . A 16 ASN HD21 . 30520 1 156 . 1 . 1 16 16 ASN HD22 H 1 7.590 0.000 . 1 . . . . A 16 ASN HD22 . 30520 1 157 . 1 . 1 16 16 ASN CA C 13 53.020 0.000 . 1 . . . . A 16 ASN CA . 30520 1 158 . 1 . 1 16 16 ASN CB C 13 36.936 0.000 . 1 . . . . A 16 ASN CB . 30520 1 159 . 1 . 1 16 16 ASN N N 15 114.121 0.000 . 1 . . . . A 16 ASN N . 30520 1 160 . 1 . 1 16 16 ASN ND2 N 15 112.344 0.000 . 1 . . . . A 16 ASN ND2 . 30520 1 161 . 1 . 1 17 17 GLU H H 1 7.654 0.000 . 1 . . . . A 17 GLU H . 30520 1 162 . 1 . 1 17 17 GLU HA H 1 4.829 0.000 . 1 . . . . A 17 GLU HA . 30520 1 163 . 1 . 1 17 17 GLU HB2 H 1 2.165 0.000 . 2 . . . . A 17 GLU HB2 . 30520 1 164 . 1 . 1 17 17 GLU HB3 H 1 2.220 0.000 . 2 . . . . A 17 GLU HB3 . 30520 1 165 . 1 . 1 17 17 GLU HG2 H 1 1.604 0.000 . 2 . . . . A 17 GLU HG2 . 30520 1 166 . 1 . 1 17 17 GLU HG3 H 1 1.864 0.000 . 2 . . . . A 17 GLU HG3 . 30520 1 167 . 1 . 1 17 17 GLU CA C 13 57.866 0.000 . 1 . . . . A 17 GLU CA . 30520 1 168 . 1 . 1 17 17 GLU CB C 13 33.449 0.000 . 1 . . . . A 17 GLU CB . 30520 1 169 . 1 . 1 17 17 GLU CG C 13 35.744 0.000 . 1 . . . . A 17 GLU CG . 30520 1 170 . 1 . 1 17 17 GLU N N 15 118.397 0.000 . 1 . . . . A 17 GLU N . 30520 1 171 . 1 . 1 18 18 LYS H H 1 9.126 0.000 . 1 . . . . A 18 LYS H . 30520 1 172 . 1 . 1 18 18 LYS HA H 1 4.926 0.000 . 1 . . . . A 18 LYS HA . 30520 1 173 . 1 . 1 18 18 LYS HB2 H 1 1.744 0.000 . 2 . . . . A 18 LYS HB2 . 30520 1 174 . 1 . 1 18 18 LYS HB3 H 1 1.773 0.000 . 2 . . . . A 18 LYS HB3 . 30520 1 175 . 1 . 1 18 18 LYS HG2 H 1 1.375 0.000 . 2 . . . . A 18 LYS HG2 . 30520 1 176 . 1 . 1 18 18 LYS HG3 H 1 1.360 0.000 . 2 . . . . A 18 LYS HG3 . 30520 1 177 . 1 . 1 18 18 LYS HD2 H 1 1.608 0.000 . 2 . . . . A 18 LYS HD2 . 30520 1 178 . 1 . 1 18 18 LYS HD3 H 1 1.652 0.000 . 2 . . . . A 18 LYS HD3 . 30520 1 179 . 1 . 1 18 18 LYS HE2 H 1 2.884 0.000 . 2 . . . . A 18 LYS HE2 . 30520 1 180 . 1 . 1 18 18 LYS HE3 H 1 2.903 0.000 . 2 . . . . A 18 LYS HE3 . 30520 1 181 . 1 . 1 18 18 LYS CA C 13 52.428 0.000 . 1 . . . . A 18 LYS CA . 30520 1 182 . 1 . 1 18 18 LYS CB C 13 32.372 0.000 . 1 . . . . A 18 LYS CB . 30520 1 183 . 1 . 1 18 18 LYS CG C 13 24.500 0.000 . 1 . . . . A 18 LYS CG . 30520 1 184 . 1 . 1 18 18 LYS CD C 13 28.849 0.000 . 1 . . . . A 18 LYS CD . 30520 1 185 . 1 . 1 18 18 LYS CE C 13 41.780 0.000 . 1 . . . . A 18 LYS CE . 30520 1 186 . 1 . 1 18 18 LYS N N 15 119.329 0.000 . 1 . . . . A 18 LYS N . 30520 1 187 . 1 . 1 19 19 PRO HA H 1 5.192 0.000 . 1 . . . . A 19 PRO HA . 30520 1 188 . 1 . 1 19 19 PRO HB2 H 1 1.996 0.000 . 2 . . . . A 19 PRO HB2 . 30520 1 189 . 1 . 1 19 19 PRO HB3 H 1 2.017 0.000 . 2 . . . . A 19 PRO HB3 . 30520 1 190 . 1 . 1 19 19 PRO HG2 H 1 2.286 0.000 . 2 . . . . A 19 PRO HG2 . 30520 1 191 . 1 . 1 19 19 PRO HG3 H 1 2.084 0.000 . 2 . . . . A 19 PRO HG3 . 30520 1 192 . 1 . 1 19 19 PRO HD2 H 1 3.778 0.000 . 2 . . . . A 19 PRO HD2 . 30520 1 193 . 1 . 1 19 19 PRO HD3 H 1 3.751 0.000 . 2 . . . . A 19 PRO HD3 . 30520 1 194 . 1 . 1 19 19 PRO CA C 13 61.218 0.000 . 1 . . . . A 19 PRO CA . 30520 1 195 . 1 . 1 19 19 PRO CB C 13 31.153 0.000 . 1 . . . . A 19 PRO CB . 30520 1 196 . 1 . 1 19 19 PRO CG C 13 26.924 0.000 . 1 . . . . A 19 PRO CG . 30520 1 197 . 1 . 1 19 19 PRO CD C 13 50.145 0.000 . 1 . . . . A 19 PRO CD . 30520 1 198 . 1 . 1 20 20 ILE H H 1 8.816 0.000 . 1 . . . . A 20 ILE H . 30520 1 199 . 1 . 1 20 20 ILE HA H 1 4.510 0.000 . 1 . . . . A 20 ILE HA . 30520 1 200 . 1 . 1 20 20 ILE HB H 1 1.963 0.000 . 1 . . . . A 20 ILE HB . 30520 1 201 . 1 . 1 20 20 ILE HG12 H 1 0.850 0.000 . 2 . . . . A 20 ILE HG12 . 30520 1 202 . 1 . 1 20 20 ILE HG13 H 1 0.976 0.000 . 2 . . . . A 20 ILE HG13 . 30520 1 203 . 1 . 1 20 20 ILE HG21 H 1 0.717 0.000 . 1 . . . . A 20 ILE HG21 . 30520 1 204 . 1 . 1 20 20 ILE HG22 H 1 0.717 0.000 . 1 . . . . A 20 ILE HG22 . 30520 1 205 . 1 . 1 20 20 ILE HG23 H 1 0.717 0.000 . 1 . . . . A 20 ILE HG23 . 30520 1 206 . 1 . 1 20 20 ILE HD11 H 1 0.645 0.000 . 1 . . . . A 20 ILE HD11 . 30520 1 207 . 1 . 1 20 20 ILE HD12 H 1 0.645 0.000 . 1 . . . . A 20 ILE HD12 . 30520 1 208 . 1 . 1 20 20 ILE HD13 H 1 0.645 0.000 . 1 . . . . A 20 ILE HD13 . 30520 1 209 . 1 . 1 20 20 ILE CA C 13 59.863 0.000 . 1 . . . . A 20 ILE CA . 30520 1 210 . 1 . 1 20 20 ILE CB C 13 38.723 0.000 . 1 . . . . A 20 ILE CB . 30520 1 211 . 1 . 1 20 20 ILE CG1 C 13 26.176 0.000 . 1 . . . . A 20 ILE CG1 . 30520 1 212 . 1 . 1 20 20 ILE CG2 C 13 17.512 0.000 . 1 . . . . A 20 ILE CG2 . 30520 1 213 . 1 . 1 20 20 ILE CD1 C 13 14.000 0.000 . 1 . . . . A 20 ILE CD1 . 30520 1 214 . 1 . 1 20 20 ILE N N 15 119.636 0.000 . 1 . . . . A 20 ILE N . 30520 1 215 . 1 . 1 21 21 GLY H H 1 7.427 0.000 . 1 . . . . A 21 GLY H . 30520 1 216 . 1 . 1 21 21 GLY HA2 H 1 3.747 0.000 . 2 . . . . A 21 GLY HA2 . 30520 1 217 . 1 . 1 21 21 GLY HA3 H 1 4.323 0.000 . 2 . . . . A 21 GLY HA3 . 30520 1 218 . 1 . 1 21 21 GLY CA C 13 44.000 0.000 . 1 . . . . A 21 GLY CA . 30520 1 219 . 1 . 1 21 21 GLY N N 15 108.642 0.000 . 1 . . . . A 21 GLY N . 30520 1 220 . 1 . 1 22 22 TYR H H 1 9.098 0.000 . 1 . . . . A 22 TYR H . 30520 1 221 . 1 . 1 22 22 TYR HA H 1 5.056 0.000 . 1 . . . . A 22 TYR HA . 30520 1 222 . 1 . 1 22 22 TYR HB2 H 1 2.720 0.000 . 2 . . . . A 22 TYR HB2 . 30520 1 223 . 1 . 1 22 22 TYR HB3 H 1 3.161 0.000 . 2 . . . . A 22 TYR HB3 . 30520 1 224 . 1 . 1 22 22 TYR HD1 H 1 7.060 0.000 . 1 . . . . A 22 TYR HD1 . 30520 1 225 . 1 . 1 22 22 TYR HD2 H 1 7.060 0.000 . 1 . . . . A 22 TYR HD2 . 30520 1 226 . 1 . 1 22 22 TYR HE1 H 1 6.800 0.000 . 1 . . . . A 22 TYR HE1 . 30520 1 227 . 1 . 1 22 22 TYR HE2 H 1 6.800 0.000 . 1 . . . . A 22 TYR HE2 . 30520 1 228 . 1 . 1 22 22 TYR CA C 13 57.629 0.000 . 1 . . . . A 22 TYR CA . 30520 1 229 . 1 . 1 22 22 TYR CB C 13 40.863 0.000 . 1 . . . . A 22 TYR CB . 30520 1 230 . 1 . 1 22 22 TYR N N 15 120.161 0.000 . 1 . . . . A 22 TYR N . 30520 1 231 . 1 . 1 23 23 CYS H H 1 9.010 0.000 . 1 . . . . A 23 CYS H . 30520 1 232 . 1 . 1 23 23 CYS HA H 1 4.826 0.000 . 1 . . . . A 23 CYS HA . 30520 1 233 . 1 . 1 23 23 CYS HB2 H 1 3.271 0.000 . 2 . . . . A 23 CYS HB2 . 30520 1 234 . 1 . 1 23 23 CYS HB3 H 1 3.569 0.000 . 2 . . . . A 23 CYS HB3 . 30520 1 235 . 1 . 1 23 23 CYS CA C 13 55.092 0.000 . 1 . . . . A 23 CYS CA . 30520 1 236 . 1 . 1 23 23 CYS CB C 13 45.028 0.000 . 1 . . . . A 23 CYS CB . 30520 1 237 . 1 . 1 23 23 CYS N N 15 118.528 0.000 . 1 . . . . A 23 CYS N . 30520 1 238 . 1 . 1 24 24 ARG H H 1 8.386 0.000 . 1 . . . . A 24 ARG H . 30520 1 239 . 1 . 1 24 24 ARG HA H 1 4.709 0.000 . 1 . . . . A 24 ARG HA . 30520 1 240 . 1 . 1 24 24 ARG HB2 H 1 1.700 0.000 . 2 . . . . A 24 ARG HB2 . 30520 1 241 . 1 . 1 24 24 ARG HB3 H 1 1.719 0.000 . 2 . . . . A 24 ARG HB3 . 30520 1 242 . 1 . 1 24 24 ARG HD2 H 1 2.748 0.000 . 2 . . . . A 24 ARG HD2 . 30520 1 243 . 1 . 1 24 24 ARG HD3 H 1 3.022 0.000 . 2 . . . . A 24 ARG HD3 . 30520 1 244 . 1 . 1 24 24 ARG CA C 13 54.201 0.000 . 1 . . . . A 24 ARG CA . 30520 1 245 . 1 . 1 24 24 ARG CB C 13 31.274 0.000 . 1 . . . . A 24 ARG CB . 30520 1 246 . 1 . 1 24 24 ARG CG C 13 27.000 0.000 . 1 . . . . A 24 ARG CG . 30520 1 247 . 1 . 1 24 24 ARG CD C 13 41.451 0.000 . 1 . . . . A 24 ARG CD . 30520 1 248 . 1 . 1 24 24 ARG N N 15 120.544 0.000 . 1 . . . . A 24 ARG N . 30520 1 249 . 1 . 1 25 25 ASN H H 1 8.834 0.000 . 1 . . . . A 25 ASN H . 30520 1 250 . 1 . 1 25 25 ASN HA H 1 4.555 0.000 . 1 . . . . A 25 ASN HA . 30520 1 251 . 1 . 1 25 25 ASN HB2 H 1 2.879 0.000 . 2 . . . . A 25 ASN HB2 . 30520 1 252 . 1 . 1 25 25 ASN HB3 H 1 3.173 0.000 . 2 . . . . A 25 ASN HB3 . 30520 1 253 . 1 . 1 25 25 ASN HD21 H 1 7.534 0.000 . 1 . . . . A 25 ASN HD21 . 30520 1 254 . 1 . 1 25 25 ASN HD22 H 1 6.369 0.000 . 1 . . . . A 25 ASN HD22 . 30520 1 255 . 1 . 1 25 25 ASN CA C 13 52.367 0.000 . 1 . . . . A 25 ASN CA . 30520 1 256 . 1 . 1 25 25 ASN CB C 13 37.049 0.000 . 1 . . . . A 25 ASN CB . 30520 1 257 . 1 . 1 25 25 ASN N N 15 121.964 0.000 . 1 . . . . A 25 ASN N . 30520 1 258 . 1 . 1 25 25 ASN ND2 N 15 108.982 0.000 . 1 . . . . A 25 ASN ND2 . 30520 1 259 . 1 . 1 26 26 GLY H H 1 8.209 0.000 . 1 . . . . A 26 GLY H . 30520 1 260 . 1 . 1 26 26 GLY HA2 H 1 3.687 0.000 . 2 . . . . A 26 GLY HA2 . 30520 1 261 . 1 . 1 26 26 GLY HA3 H 1 4.253 0.000 . 2 . . . . A 26 GLY HA3 . 30520 1 262 . 1 . 1 26 26 GLY CA C 13 45.073 0.000 . 1 . . . . A 26 GLY CA . 30520 1 263 . 1 . 1 26 26 GLY N N 15 107.079 0.000 . 1 . . . . A 26 GLY N . 30520 1 264 . 1 . 1 27 27 LYS H H 1 7.297 0.000 . 1 . . . . A 27 LYS H . 30520 1 265 . 1 . 1 27 27 LYS HA H 1 4.356 0.000 . 1 . . . . A 27 LYS HA . 30520 1 266 . 1 . 1 27 27 LYS HB2 H 1 1.685 0.000 . 2 . . . . A 27 LYS HB2 . 30520 1 267 . 1 . 1 27 27 LYS HB3 H 1 1.731 0.000 . 2 . . . . A 27 LYS HB3 . 30520 1 268 . 1 . 1 27 27 LYS HG2 H 1 1.493 0.000 . 2 . . . . A 27 LYS HG2 . 30520 1 269 . 1 . 1 27 27 LYS HG3 H 1 1.358 0.000 . 2 . . . . A 27 LYS HG3 . 30520 1 270 . 1 . 1 27 27 LYS HD2 H 1 1.082 0.000 . 2 . . . . A 27 LYS HD2 . 30520 1 271 . 1 . 1 27 27 LYS HD3 H 1 1.407 0.000 . 2 . . . . A 27 LYS HD3 . 30520 1 272 . 1 . 1 27 27 LYS HE2 H 1 2.918 0.000 . 2 . . . . A 27 LYS HE2 . 30520 1 273 . 1 . 1 27 27 LYS HE3 H 1 2.909 0.000 . 2 . . . . A 27 LYS HE3 . 30520 1 274 . 1 . 1 27 27 LYS CA C 13 56.308 0.000 . 1 . . . . A 27 LYS CA . 30520 1 275 . 1 . 1 27 27 LYS CB C 13 33.983 0.000 . 1 . . . . A 27 LYS CB . 30520 1 276 . 1 . 1 27 27 LYS CG C 13 24.796 0.000 . 1 . . . . A 27 LYS CG . 30520 1 277 . 1 . 1 27 27 LYS CD C 13 26.965 0.000 . 1 . . . . A 27 LYS CD . 30520 1 278 . 1 . 1 27 27 LYS CE C 13 42.161 0.000 . 1 . . . . A 27 LYS CE . 30520 1 279 . 1 . 1 27 27 LYS N N 15 118.858 0.000 . 1 . . . . A 27 LYS N . 30520 1 280 . 1 . 1 28 28 LYS H H 1 8.524 0.000 . 1 . . . . A 28 LYS H . 30520 1 281 . 1 . 1 28 28 LYS HA H 1 4.253 0.000 . 1 . . . . A 28 LYS HA . 30520 1 282 . 1 . 1 28 28 LYS HB2 H 1 1.720 0.000 . 2 . . . . A 28 LYS HB2 . 30520 1 283 . 1 . 1 28 28 LYS HB3 H 1 1.739 0.000 . 2 . . . . A 28 LYS HB3 . 30520 1 284 . 1 . 1 28 28 LYS HG2 H 1 1.246 0.000 . 1 . . . . A 28 LYS HG2 . 30520 1 285 . 1 . 1 28 28 LYS HG3 H 1 1.246 0.000 . 1 . . . . A 28 LYS HG3 . 30520 1 286 . 1 . 1 28 28 LYS HD2 H 1 1.434 0.000 . 1 . . . . A 28 LYS HD2 . 30520 1 287 . 1 . 1 28 28 LYS HD3 H 1 1.434 0.000 . 1 . . . . A 28 LYS HD3 . 30520 1 288 . 1 . 1 28 28 LYS HE2 H 1 3.083 0.000 . 1 . . . . A 28 LYS HE2 . 30520 1 289 . 1 . 1 28 28 LYS HE3 H 1 3.083 0.000 . 1 . . . . A 28 LYS HE3 . 30520 1 290 . 1 . 1 28 28 LYS CA C 13 56.000 0.000 . 1 . . . . A 28 LYS CA . 30520 1 291 . 1 . 1 28 28 LYS CB C 13 32.377 0.000 . 1 . . . . A 28 LYS CB . 30520 1 292 . 1 . 1 28 28 LYS CG C 13 25.383 0.000 . 1 . . . . A 28 LYS CG . 30520 1 293 . 1 . 1 28 28 LYS CD C 13 28.676 0.000 . 1 . . . . A 28 LYS CD . 30520 1 294 . 1 . 1 28 28 LYS CE C 13 41.978 0.000 . 1 . . . . A 28 LYS CE . 30520 1 295 . 1 . 1 28 28 LYS N N 15 120.051 0.000 . 1 . . . . A 28 LYS N . 30520 1 296 . 1 . 1 29 29 CYS H H 1 8.283 0.000 . 1 . . . . A 29 CYS H . 30520 1 297 . 1 . 1 29 29 CYS HA H 1 4.659 0.000 . 1 . . . . A 29 CYS HA . 30520 1 298 . 1 . 1 29 29 CYS HB2 H 1 2.367 0.000 . 2 . . . . A 29 CYS HB2 . 30520 1 299 . 1 . 1 29 29 CYS HB3 H 1 2.435 0.000 . 2 . . . . A 29 CYS HB3 . 30520 1 300 . 1 . 1 29 29 CYS CA C 13 54.105 0.000 . 1 . . . . A 29 CYS CA . 30520 1 301 . 1 . 1 29 29 CYS CB C 13 38.232 0.000 . 1 . . . . A 29 CYS CB . 30520 1 302 . 1 . 1 29 29 CYS N N 15 119.640 0.000 . 1 . . . . A 29 CYS N . 30520 1 303 . 1 . 1 30 30 CYS H H 1 8.730 0.000 . 1 . . . . A 30 CYS H . 30520 1 304 . 1 . 1 30 30 CYS HA H 1 5.028 0.000 . 1 . . . . A 30 CYS HA . 30520 1 305 . 1 . 1 30 30 CYS HB2 H 1 2.833 0.000 . 2 . . . . A 30 CYS HB2 . 30520 1 306 . 1 . 1 30 30 CYS HB3 H 1 2.929 0.000 . 2 . . . . A 30 CYS HB3 . 30520 1 307 . 1 . 1 30 30 CYS CA C 13 54.158 0.000 . 1 . . . . A 30 CYS CA . 30520 1 308 . 1 . 1 30 30 CYS CB C 13 37.003 0.000 . 1 . . . . A 30 CYS CB . 30520 1 309 . 1 . 1 30 30 CYS N N 15 128.442 0.000 . 1 . . . . A 30 CYS N . 30520 1 310 . 1 . 1 31 31 VAL H H 1 9.090 0.000 . 1 . . . . A 31 VAL H . 30520 1 311 . 1 . 1 31 31 VAL HA H 1 4.636 0.000 . 1 . . . . A 31 VAL HA . 30520 1 312 . 1 . 1 31 31 VAL HB H 1 2.171 0.000 . 1 . . . . A 31 VAL HB . 30520 1 313 . 1 . 1 31 31 VAL HG11 H 1 0.935 0.000 . 2 . . . . A 31 VAL HG11 . 30520 1 314 . 1 . 1 31 31 VAL HG12 H 1 0.935 0.000 . 2 . . . . A 31 VAL HG12 . 30520 1 315 . 1 . 1 31 31 VAL HG13 H 1 0.935 0.000 . 2 . . . . A 31 VAL HG13 . 30520 1 316 . 1 . 1 31 31 VAL HG21 H 1 0.906 0.000 . 2 . . . . A 31 VAL HG21 . 30520 1 317 . 1 . 1 31 31 VAL HG22 H 1 0.906 0.000 . 2 . . . . A 31 VAL HG22 . 30520 1 318 . 1 . 1 31 31 VAL HG23 H 1 0.906 0.000 . 2 . . . . A 31 VAL HG23 . 30520 1 319 . 1 . 1 31 31 VAL CA C 13 60.165 0.000 . 1 . . . . A 31 VAL CA . 30520 1 320 . 1 . 1 31 31 VAL CB C 13 34.996 0.000 . 1 . . . . A 31 VAL CB . 30520 1 321 . 1 . 1 31 31 VAL CG1 C 13 20.221 0.000 . 2 . . . . A 31 VAL CG1 . 30520 1 322 . 1 . 1 31 31 VAL CG2 C 13 21.277 0.000 . 2 . . . . A 31 VAL CG2 . 30520 1 323 . 1 . 1 31 31 VAL N N 15 121.217 0.000 . 1 . . . . A 31 VAL N . 30520 1 324 . 1 . 1 32 32 ASN H H 1 8.204 0.000 . 1 . . . . A 32 ASN H . 30520 1 325 . 1 . 1 32 32 ASN HA H 1 4.672 0.000 . 1 . . . . A 32 ASN HA . 30520 1 326 . 1 . 1 32 32 ASN HB2 H 1 2.715 0.000 . 2 . . . . A 32 ASN HB2 . 30520 1 327 . 1 . 1 32 32 ASN HB3 H 1 2.785 0.000 . 2 . . . . A 32 ASN HB3 . 30520 1 328 . 1 . 1 32 32 ASN HD21 H 1 6.810 0.000 . 1 . . . . A 32 ASN HD21 . 30520 1 329 . 1 . 1 32 32 ASN HD22 H 1 7.412 0.000 . 1 . . . . A 32 ASN HD22 . 30520 1 330 . 1 . 1 32 32 ASN CA C 13 52.651 0.000 . 1 . . . . A 32 ASN CA . 30520 1 331 . 1 . 1 32 32 ASN CB C 13 39.548 0.000 . 1 . . . . A 32 ASN CB . 30520 1 332 . 1 . 1 32 32 ASN N N 15 125.843 0.000 . 1 . . . . A 32 ASN N . 30520 1 333 . 1 . 1 32 32 ASN ND2 N 15 111.358 0.000 . 1 . . . . A 32 ASN ND2 . 30520 1 stop_ save_