data_19124 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19124 _Entry.Title ; NMR spatial structure of the antimicrobial peptide Tk-Amp-X2 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-03-28 _Entry.Accession_date 2013-03-28 _Entry.Last_release_date 2014-03-31 _Entry.Original_release_date 2014-03-31 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype SOLUTION _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.Entry_ID 1 Dinara Usmanova . R. . 19124 2 Konstantin Mineev . S. . 19124 3 Alexander Arseniev . S. . 19124 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 'PSI, Protein Structure Initiative' 'Institute of bioorganic chemistry' . 19124 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'antimicrobial peptide' . 19124 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19124 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 76 19124 '15N chemical shifts' 31 19124 '1H chemical shifts' 177 19124 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 . . 2014-03-31 2013-03-28 original author . 19124 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2M6A 'BMRB Entry Tracking System' 19124 stop_ save_ ############### # Citations # ############### save_citations _Citation.Sf_category citations _Citation.Sf_framecode citations _Citation.Entry_ID 19124 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title 'NMR spatial structure of the antimicrobial peptide Tk-Amp-X2' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'To be Published' _Citation.Journal_name_full . _Citation.Journal_volume . _Citation.Journal_issue . _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 . _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.Entry_ID _Citation_author.Citation_ID 1 Dinara Usmanova . R. . 19124 1 2 Konstantin Mineev . S. . 19124 1 3 Alexander Arseniev . S. . 19124 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19124 _Assembly.ID 1 _Assembly.Name 'antimicrobial peptide Tk-Amp-X2' _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 'antimicrobial peptide Tk-Amp-X2' 1 $antimicrobial_peptide A . yes native no no . . . 19124 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 5 5 SG . 1 . 1 CYS 25 25 SG . . . . . . . . . . 19124 1 2 disulfide single . 1 . 1 CYS 9 9 SG . 1 . 1 CYS 21 21 SG . . . . . . . . . . 19124 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_antimicrobial_peptide _Entity.Sf_category entity _Entity.Sf_framecode antimicrobial_peptide _Entity.Entry_ID 19124 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name antimicrobial_peptide _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 ; ADDRCERMCQRYHDRREKKQ CMKGCRYG ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method man _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight 3533.107 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-25 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2M6A . "Nmr Spatial Structure Of The Antimicrobial Peptide Tk-amp-x2" . . . . . 100.00 28 100.00 100.00 1.33e-09 . . . . 19124 1 2 no EMBL CCP19158 . "M-1 [Triticum kiharae]" . . . . . 100.00 316 100.00 100.00 1.16e-08 . . . . 19124 1 3 no EMBL CCP19160 . "L-2 [Triticum kiharae]" . . . . . 100.00 362 100.00 100.00 1.66e-08 . . . . 19124 1 4 no EMBL CCP19162 . "M-1 [Triticum aestivum]" . . . . . 100.00 312 100.00 100.00 1.26e-08 . . . . 19124 1 5 no EMBL CCP19169 . "M-1 [Triticum urartu]" . . . . . 100.00 316 100.00 100.00 1.16e-08 . . . . 19124 1 6 no EMBL CCP19171 . "M-1 [Triticum monococcum subsp. aegilopoides]" . . . . . 100.00 322 100.00 100.00 1.35e-08 . . . . 19124 1 7 no GB EMS59180 . "hypothetical protein TRIUR3_01251 [Triticum urartu]" . . . . . 100.00 417 100.00 100.00 8.90e-09 . . . . 19124 1 stop_ 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 . ALA . 19124 1 2 . ASP . 19124 1 3 . ASP . 19124 1 4 . ARG . 19124 1 5 . CYS . 19124 1 6 . GLU . 19124 1 7 . ARG . 19124 1 8 . MET . 19124 1 9 . CYS . 19124 1 10 . GLN . 19124 1 11 . ARG . 19124 1 12 . TYR . 19124 1 13 . HIS . 19124 1 14 . ASP . 19124 1 15 . ARG . 19124 1 16 . ARG . 19124 1 17 . GLU . 19124 1 18 . LYS . 19124 1 19 . LYS . 19124 1 20 . GLN . 19124 1 21 . CYS . 19124 1 22 . MET . 19124 1 23 . LYS . 19124 1 24 . GLY . 19124 1 25 . CYS . 19124 1 26 . ARG . 19124 1 27 . TYR . 19124 1 28 . GLY . 19124 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 . ALA 1 1 19124 1 . ASP 2 2 19124 1 . ASP 3 3 19124 1 . ARG 4 4 19124 1 . CYS 5 5 19124 1 . GLU 6 6 19124 1 . ARG 7 7 19124 1 . MET 8 8 19124 1 . CYS 9 9 19124 1 . GLN 10 10 19124 1 . ARG 11 11 19124 1 . TYR 12 12 19124 1 . HIS 13 13 19124 1 . ASP 14 14 19124 1 . ARG 15 15 19124 1 . ARG 16 16 19124 1 . GLU 17 17 19124 1 . LYS 18 18 19124 1 . LYS 19 19 19124 1 . GLN 20 20 19124 1 . CYS 21 21 19124 1 . MET 22 22 19124 1 . LYS 23 23 19124 1 . GLY 24 24 19124 1 . CYS 25 25 19124 1 . ARG 26 26 19124 1 . TYR 27 27 19124 1 . GLY 28 28 19124 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 19124 _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.Subvariant _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.Cellular_location _Entity_natural_src.Fragment _Entity_natural_src.Fraction _Entity_natural_src.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Plasmid_details _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Dev_stage _Entity_natural_src.Details _Entity_natural_src.Citation_ID _Entity_natural_src.Citation_label _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $antimicrobial_peptide . 376535 organism . 'Triticum kiharae' 'Triticum kiharae' . . Eukaryota Viridiplantae Triticum kiharae . . . . . . . . . . . . . . . . . . . . . 19124 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 19124 _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_subvariant _Entity_experimental_src.Host_org_organ _Entity_experimental_src.Host_org_tissue _Entity_experimental_src.Host_org_tissue_fraction _Entity_experimental_src.Host_org_cell_line _Entity_experimental_src.Host_org_cell_type _Entity_experimental_src.Host_org_cellular_location _Entity_experimental_src.Host_org_organelle _Entity_experimental_src.Host_org_gene _Entity_experimental_src.Host_org_culture_collection _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.Host_org_dev_stage _Entity_experimental_src.Details _Entity_experimental_src.Citation_ID _Entity_experimental_src.Citation_label _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $antimicrobial_peptide . 'recombinant technology' 'Escherichia coli' . . . Escherichia coli . . . . . . . . . . . . . . . . pET-32b . . . . . . 19124 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19124 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'antimicrobial peptide' '[U-13C; U-15N]' . . 1 $antimicrobial_peptide . . . . . mM . . . . 19124 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 19124 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '95% H2O/5% 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 'antimicrobial peptide' '[U-13C; U-15N]' . . 1 $antimicrobial_peptide . . . . . mM . . . . 19124 2 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 19124 _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 pH 5.6 . pH 19124 1 temperature 303 . K 19124 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 19124 _Software.ID 1 _Software.Name CYANA _Software.Version 3.0 _Software.Details . loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19124 1 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 19124 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _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 19124 _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 . . . 19124 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 19124 _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-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 2 '3D 1H-15N NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 3 '3D 1H-15N TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 4 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 5 '3D HNHA' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 6 '2D DQF-COSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 7 '3D HNHB' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 8 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 9 '2D 1H-1H TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19124 1 stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_1 _Chem_shift_reference.Entry_ID 19124 _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 C 13 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.251449530 . . . . . . . . . 19124 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 19124 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 19124 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 19124 _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 $chemical_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-15N HSQC' . . . 19124 1 2 '3D 1H-15N NOESY' . . . 19124 1 3 '3D 1H-15N TOCSY' . . . 19124 1 4 '2D 1H-13C HSQC' . . . 19124 1 8 '2D 1H-1H NOESY' . . . 19124 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 ALA HA H 1 4.170 0.000 . . . . . A 1 ALA HA . 19124 1 2 . 1 1 1 1 ALA HB1 H 1 1.591 0.000 . . . . . A 1 ALA HB1 . 19124 1 3 . 1 1 1 1 ALA HB2 H 1 1.591 0.000 . . . . . A 1 ALA HB2 . 19124 1 4 . 1 1 1 1 ALA HB3 H 1 1.591 0.000 . . . . . A 1 ALA HB3 . 19124 1 5 . 1 1 1 1 ALA CA C 13 51.265 0.000 . . . . . A 1 ALA CA . 19124 1 6 . 1 1 1 1 ALA CB C 13 18.755 0.000 . . . . . A 1 ALA CB . 19124 1 7 . 1 1 2 2 ASP HA H 1 4.756 0.000 . . . . . A 2 ASP HA . 19124 1 8 . 1 1 2 2 ASP HB2 H 1 2.805 0.000 . . . . . A 2 ASP HB2 . 19124 1 9 . 1 1 2 2 ASP HB3 H 1 2.704 0.000 . . . . . A 2 ASP HB3 . 19124 1 10 . 1 1 2 2 ASP CB C 13 40.936 0.000 . . . . . A 2 ASP CB . 19124 1 11 . 1 1 3 3 ASP H H 1 8.502 0.000 . . . . . A 3 ASP H . 19124 1 12 . 1 1 3 3 ASP HA H 1 4.726 0.000 . . . . . A 3 ASP HA . 19124 1 13 . 1 1 3 3 ASP HB2 H 1 2.877 0.000 . . . . . A 3 ASP HB2 . 19124 1 14 . 1 1 3 3 ASP HB3 H 1 2.746 0.000 . . . . . A 3 ASP HB3 . 19124 1 15 . 1 1 3 3 ASP CA C 13 53.812 0.000 . . . . . A 3 ASP CA . 19124 1 16 . 1 1 3 3 ASP CB C 13 40.848 0.000 . . . . . A 3 ASP CB . 19124 1 17 . 1 1 3 3 ASP N N 15 123.145 0.000 . . . . . A 3 ASP N . 19124 1 18 . 1 1 4 4 ARG H H 1 8.524 0.000 . . . . . A 4 ARG H . 19124 1 19 . 1 1 4 4 ARG HA H 1 4.043 0.000 . . . . . A 4 ARG HA . 19124 1 20 . 1 1 4 4 ARG HB2 H 1 1.877 0.000 . . . . . A 4 ARG HB2 . 19124 1 21 . 1 1 4 4 ARG HB3 H 1 1.982 0.000 . . . . . A 4 ARG HB3 . 19124 1 22 . 1 1 4 4 ARG HG2 H 1 1.635 0.000 . . . . . A 4 ARG HG2 . 19124 1 23 . 1 1 4 4 ARG HG3 H 1 1.726 0.000 . . . . . A 4 ARG HG3 . 19124 1 24 . 1 1 4 4 ARG HD2 H 1 3.228 0.000 . . . . . A 4 ARG HD2 . 19124 1 25 . 1 1 4 4 ARG HD3 H 1 3.228 0.000 . . . . . A 4 ARG HD3 . 19124 1 26 . 1 1 4 4 ARG HE H 1 7.488 0.000 . . . . . A 4 ARG HE . 19124 1 27 . 1 1 4 4 ARG CA C 13 58.945 0.000 . . . . . A 4 ARG CA . 19124 1 28 . 1 1 4 4 ARG CB C 13 29.658 0.000 . . . . . A 4 ARG CB . 19124 1 29 . 1 1 4 4 ARG CG C 13 26.741 0.000 . . . . . A 4 ARG CG . 19124 1 30 . 1 1 4 4 ARG CD C 13 42.750 0.000 . . . . . A 4 ARG CD . 19124 1 31 . 1 1 4 4 ARG N N 15 121.446 0.000 . . . . . A 4 ARG N . 19124 1 32 . 1 1 4 4 ARG NE N 15 107.440 0.000 . . . . . A 4 ARG NE . 19124 1 33 . 1 1 5 5 CYS H H 1 8.465 0.000 . . . . . A 5 CYS H . 19124 1 34 . 1 1 5 5 CYS HA H 1 4.675 0.000 . . . . . A 5 CYS HA . 19124 1 35 . 1 1 5 5 CYS HB2 H 1 3.267 0.000 . . . . . A 5 CYS HB2 . 19124 1 36 . 1 1 5 5 CYS HB3 H 1 3.140 0.000 . . . . . A 5 CYS HB3 . 19124 1 37 . 1 1 5 5 CYS CA C 13 56.737 0.000 . . . . . A 5 CYS CA . 19124 1 38 . 1 1 5 5 CYS CB C 13 36.976 0.000 . . . . . A 5 CYS CB . 19124 1 39 . 1 1 5 5 CYS N N 15 118.368 0.000 . . . . . A 5 CYS N . 19124 1 40 . 1 1 6 6 GLU H H 1 8.501 0.000 . . . . . A 6 GLU H . 19124 1 41 . 1 1 6 6 GLU HA H 1 4.009 0.000 . . . . . A 6 GLU HA . 19124 1 42 . 1 1 6 6 GLU HB2 H 1 2.120 0.000 . . . . . A 6 GLU HB2 . 19124 1 43 . 1 1 6 6 GLU HB3 H 1 2.120 0.000 . . . . . A 6 GLU HB3 . 19124 1 44 . 1 1 6 6 GLU HG2 H 1 2.368 0.000 . . . . . A 6 GLU HG2 . 19124 1 45 . 1 1 6 6 GLU HG3 H 1 2.368 0.000 . . . . . A 6 GLU HG3 . 19124 1 46 . 1 1 6 6 GLU CA C 13 59.515 0.000 . . . . . A 6 GLU CA . 19124 1 47 . 1 1 6 6 GLU CB C 13 28.445 0.000 . . . . . A 6 GLU CB . 19124 1 48 . 1 1 6 6 GLU CG C 13 35.653 0.000 . . . . . A 6 GLU CG . 19124 1 49 . 1 1 6 6 GLU N N 15 121.562 0.000 . . . . . A 6 GLU N . 19124 1 50 . 1 1 7 7 ARG H H 1 8.073 0.000 . . . . . A 7 ARG H . 19124 1 51 . 1 1 7 7 ARG HA H 1 4.131 0.000 . . . . . A 7 ARG HA . 19124 1 52 . 1 1 7 7 ARG HB2 H 1 1.926 0.000 . . . . . A 7 ARG HB2 . 19124 1 53 . 1 1 7 7 ARG HB3 H 1 1.985 0.000 . . . . . A 7 ARG HB3 . 19124 1 54 . 1 1 7 7 ARG HG2 H 1 1.821 0.000 . . . . . A 7 ARG HG2 . 19124 1 55 . 1 1 7 7 ARG HG3 H 1 1.706 0.000 . . . . . A 7 ARG HG3 . 19124 1 56 . 1 1 7 7 ARG HD2 H 1 3.286 0.000 . . . . . A 7 ARG HD2 . 19124 1 57 . 1 1 7 7 ARG HD3 H 1 3.247 0.000 . . . . . A 7 ARG HD3 . 19124 1 58 . 1 1 7 7 ARG HE H 1 7.432 0.000 . . . . . A 7 ARG HE . 19124 1 59 . 1 1 7 7 ARG CA C 13 56.178 0.000 . . . . . A 7 ARG CA . 19124 1 60 . 1 1 7 7 ARG CB C 13 29.463 0.000 . . . . . A 7 ARG CB . 19124 1 61 . 1 1 7 7 ARG CG C 13 27.193 0.000 . . . . . A 7 ARG CG . 19124 1 62 . 1 1 7 7 ARG CD C 13 42.727 0.000 . . . . . A 7 ARG CD . 19124 1 63 . 1 1 7 7 ARG N N 15 117.167 0.000 . . . . . A 7 ARG N . 19124 1 64 . 1 1 7 7 ARG NE N 15 107.824 0.000 . . . . . A 7 ARG NE . 19124 1 65 . 1 1 8 8 MET H H 1 8.120 0.000 . . . . . A 8 MET H . 19124 1 66 . 1 1 8 8 MET HA H 1 4.325 0.000 . . . . . A 8 MET HA . 19124 1 67 . 1 1 8 8 MET HB2 H 1 2.429 0.000 . . . . . A 8 MET HB2 . 19124 1 68 . 1 1 8 8 MET HB3 H 1 2.429 0.000 . . . . . A 8 MET HB3 . 19124 1 69 . 1 1 8 8 MET HG2 H 1 2.809 0.000 . . . . . A 8 MET HG2 . 19124 1 70 . 1 1 8 8 MET HG3 H 1 2.685 0.000 . . . . . A 8 MET HG3 . 19124 1 71 . 1 1 8 8 MET CA C 13 57.991 0.000 . . . . . A 8 MET CA . 19124 1 72 . 1 1 8 8 MET CB C 13 32.167 0.000 . . . . . A 8 MET CB . 19124 1 73 . 1 1 8 8 MET CG C 13 31.499 0.000 . . . . . A 8 MET CG . 19124 1 74 . 1 1 8 8 MET N N 15 118.916 0.000 . . . . . A 8 MET N . 19124 1 75 . 1 1 9 9 CYS H H 1 8.136 0.000 . . . . . A 9 CYS H . 19124 1 76 . 1 1 9 9 CYS HA H 1 5.170 0.000 . . . . . A 9 CYS HA . 19124 1 77 . 1 1 9 9 CYS HB2 H 1 3.462 0.000 . . . . . A 9 CYS HB2 . 19124 1 78 . 1 1 9 9 CYS HB3 H 1 3.041 0.000 . . . . . A 9 CYS HB3 . 19124 1 79 . 1 1 9 9 CYS CA C 13 53.529 0.000 . . . . . A 9 CYS CA . 19124 1 80 . 1 1 9 9 CYS CB C 13 37.987 0.000 . . . . . A 9 CYS CB . 19124 1 81 . 1 1 9 9 CYS N N 15 114.907 0.000 . . . . . A 9 CYS N . 19124 1 82 . 1 1 10 10 GLN H H 1 7.736 0.000 . . . . . A 10 GLN H . 19124 1 83 . 1 1 10 10 GLN HA H 1 4.117 0.000 . . . . . A 10 GLN HA . 19124 1 84 . 1 1 10 10 GLN HB2 H 1 2.286 0.000 . . . . . A 10 GLN HB2 . 19124 1 85 . 1 1 10 10 GLN HB3 H 1 2.354 0.000 . . . . . A 10 GLN HB3 . 19124 1 86 . 1 1 10 10 GLN HG2 H 1 2.575 0.000 . . . . . A 10 GLN HG2 . 19124 1 87 . 1 1 10 10 GLN HG3 H 1 2.662 0.000 . . . . . A 10 GLN HG3 . 19124 1 88 . 1 1 10 10 GLN HE21 H 1 7.604 0.000 . . . . . A 10 GLN HE21 . 19124 1 89 . 1 1 10 10 GLN HE22 H 1 6.929 0.000 . . . . . A 10 GLN HE22 . 19124 1 90 . 1 1 10 10 GLN CA C 13 57.534 0.000 . . . . . A 10 GLN CA . 19124 1 91 . 1 1 10 10 GLN CB C 13 27.501 0.000 . . . . . A 10 GLN CB . 19124 1 92 . 1 1 10 10 GLN CG C 13 32.844 0.000 . . . . . A 10 GLN CG . 19124 1 93 . 1 1 10 10 GLN N N 15 120.125 0.000 . . . . . A 10 GLN N . 19124 1 94 . 1 1 10 10 GLN NE2 N 15 111.544 0.000 . . . . . A 10 GLN NE2 . 19124 1 95 . 1 1 11 11 ARG H H 1 7.679 0.000 . . . . . A 11 ARG H . 19124 1 96 . 1 1 11 11 ARG HA H 1 4.125 0.000 . . . . . A 11 ARG HA . 19124 1 97 . 1 1 11 11 ARG HB2 H 1 1.636 0.000 . . . . . A 11 ARG HB2 . 19124 1 98 . 1 1 11 11 ARG HB3 H 1 1.727 0.000 . . . . . A 11 ARG HB3 . 19124 1 99 . 1 1 11 11 ARG HG2 H 1 1.310 0.000 . . . . . A 11 ARG HG2 . 19124 1 100 . 1 1 11 11 ARG HG3 H 1 0.658 0.000 . . . . . A 11 ARG HG3 . 19124 1 101 . 1 1 11 11 ARG HD2 H 1 3.032 0.000 . . . . . A 11 ARG HD2 . 19124 1 102 . 1 1 11 11 ARG HD3 H 1 3.032 0.000 . . . . . A 11 ARG HD3 . 19124 1 103 . 1 1 11 11 ARG HE H 1 6.946 0.000 . . . . . A 11 ARG HE . 19124 1 104 . 1 1 11 11 ARG CA C 13 58.646 0.000 . . . . . A 11 ARG CA . 19124 1 105 . 1 1 11 11 ARG CB C 13 28.634 0.000 . . . . . A 11 ARG CB . 19124 1 106 . 1 1 11 11 ARG CG C 13 25.043 0.000 . . . . . A 11 ARG CG . 19124 1 107 . 1 1 11 11 ARG CD C 13 42.769 0.000 . . . . . A 11 ARG CD . 19124 1 108 . 1 1 11 11 ARG N N 15 114.823 0.000 . . . . . A 11 ARG N . 19124 1 109 . 1 1 11 11 ARG NE N 15 107.640 0.000 . . . . . A 11 ARG NE . 19124 1 110 . 1 1 12 12 TYR H H 1 7.405 0.000 . . . . . A 12 TYR H . 19124 1 111 . 1 1 12 12 TYR HA H 1 4.574 0.000 . . . . . A 12 TYR HA . 19124 1 112 . 1 1 12 12 TYR HB2 H 1 3.024 0.000 . . . . . A 12 TYR HB2 . 19124 1 113 . 1 1 12 12 TYR HB3 H 1 2.859 0.000 . . . . . A 12 TYR HB3 . 19124 1 114 . 1 1 12 12 TYR HD1 H 1 7.358 0.000 . . . . . A 12 TYR HD1 . 19124 1 115 . 1 1 12 12 TYR HD2 H 1 7.358 0.000 . . . . . A 12 TYR HD2 . 19124 1 116 . 1 1 12 12 TYR HE1 H 1 6.983 0.000 . . . . . A 12 TYR HE1 . 19124 1 117 . 1 1 12 12 TYR HE2 H 1 6.983 0.000 . . . . . A 12 TYR HE2 . 19124 1 118 . 1 1 12 12 TYR CA C 13 57.663 0.000 . . . . . A 12 TYR CA . 19124 1 119 . 1 1 12 12 TYR CB C 13 37.055 0.000 . . . . . A 12 TYR CB . 19124 1 120 . 1 1 12 12 TYR N N 15 119.718 0.000 . . . . . A 12 TYR N . 19124 1 121 . 1 1 13 13 HIS HB2 H 1 3.435 0.000 . . . . . A 13 HIS HB2 . 19124 1 122 . 1 1 13 13 HIS HB3 H 1 3.300 0.000 . . . . . A 13 HIS HB3 . 19124 1 123 . 1 1 13 13 HIS CB C 13 28.878 0.000 . . . . . A 13 HIS CB . 19124 1 124 . 1 1 14 14 ASP H H 1 8.501 0.000 . . . . . A 14 ASP H . 19124 1 125 . 1 1 14 14 ASP HA H 1 4.770 0.000 . . . . . A 14 ASP HA . 19124 1 126 . 1 1 14 14 ASP HB2 H 1 2.897 0.000 . . . . . A 14 ASP HB2 . 19124 1 127 . 1 1 14 14 ASP HB3 H 1 2.809 0.000 . . . . . A 14 ASP HB3 . 19124 1 128 . 1 1 14 14 ASP CB C 13 42.593 0.000 . . . . . A 14 ASP CB . 19124 1 129 . 1 1 14 14 ASP N N 15 121.456 0.000 . . . . . A 14 ASP N . 19124 1 130 . 1 1 15 15 ARG H H 1 8.975 0.000 . . . . . A 15 ARG H . 19124 1 131 . 1 1 15 15 ARG HA H 1 4.014 0.000 . . . . . A 15 ARG HA . 19124 1 132 . 1 1 15 15 ARG HB2 H 1 2.022 0.000 . . . . . A 15 ARG HB2 . 19124 1 133 . 1 1 15 15 ARG HB3 H 1 1.978 0.000 . . . . . A 15 ARG HB3 . 19124 1 134 . 1 1 15 15 ARG HG2 H 1 1.856 0.000 . . . . . A 15 ARG HG2 . 19124 1 135 . 1 1 15 15 ARG HG3 H 1 1.770 0.000 . . . . . A 15 ARG HG3 . 19124 1 136 . 1 1 15 15 ARG HD2 H 1 3.330 0.000 . . . . . A 15 ARG HD2 . 19124 1 137 . 1 1 15 15 ARG HD3 H 1 3.330 0.000 . . . . . A 15 ARG HD3 . 19124 1 138 . 1 1 15 15 ARG CA C 13 59.230 0.000 . . . . . A 15 ARG CA . 19124 1 139 . 1 1 15 15 ARG CB C 13 29.636 0.000 . . . . . A 15 ARG CB . 19124 1 140 . 1 1 15 15 ARG CG C 13 26.757 0.000 . . . . . A 15 ARG CG . 19124 1 141 . 1 1 15 15 ARG CD C 13 42.791 0.000 . . . . . A 15 ARG CD . 19124 1 142 . 1 1 15 15 ARG N N 15 126.394 0.000 . . . . . A 15 ARG N . 19124 1 143 . 1 1 16 16 ARG H H 1 8.436 0.000 . . . . . A 16 ARG H . 19124 1 144 . 1 1 16 16 ARG HA H 1 4.102 0.000 . . . . . A 16 ARG HA . 19124 1 145 . 1 1 16 16 ARG HB2 H 1 2.024 0.000 . . . . . A 16 ARG HB2 . 19124 1 146 . 1 1 16 16 ARG HB3 H 1 2.024 0.000 . . . . . A 16 ARG HB3 . 19124 1 147 . 1 1 16 16 ARG HG2 H 1 1.768 0.000 . . . . . A 16 ARG HG2 . 19124 1 148 . 1 1 16 16 ARG HG3 H 1 1.633 0.000 . . . . . A 16 ARG HG3 . 19124 1 149 . 1 1 16 16 ARG HD2 H 1 3.303 0.000 . . . . . A 16 ARG HD2 . 19124 1 150 . 1 1 16 16 ARG HD3 H 1 3.303 0.000 . . . . . A 16 ARG HD3 . 19124 1 151 . 1 1 16 16 ARG CA C 13 59.020 0.000 . . . . . A 16 ARG CA . 19124 1 152 . 1 1 16 16 ARG CB C 13 28.892 0.000 . . . . . A 16 ARG CB . 19124 1 153 . 1 1 16 16 ARG CG C 13 26.760 0.000 . . . . . A 16 ARG CG . 19124 1 154 . 1 1 16 16 ARG CD C 13 42.769 0.000 . . . . . A 16 ARG CD . 19124 1 155 . 1 1 16 16 ARG N N 15 120.362 0.000 . . . . . A 16 ARG N . 19124 1 156 . 1 1 17 17 GLU H H 1 8.245 0.000 . . . . . A 17 GLU H . 19124 1 157 . 1 1 17 17 GLU HA H 1 3.912 0.000 . . . . . A 17 GLU HA . 19124 1 158 . 1 1 17 17 GLU HB2 H 1 1.868 0.000 . . . . . A 17 GLU HB2 . 19124 1 159 . 1 1 17 17 GLU HB3 H 1 2.131 0.000 . . . . . A 17 GLU HB3 . 19124 1 160 . 1 1 17 17 GLU HG2 H 1 2.410 0.000 . . . . . A 17 GLU HG2 . 19124 1 161 . 1 1 17 17 GLU HG3 H 1 2.141 0.000 . . . . . A 17 GLU HG3 . 19124 1 162 . 1 1 17 17 GLU CA C 13 58.624 0.000 . . . . . A 17 GLU CA . 19124 1 163 . 1 1 17 17 GLU CB C 13 29.234 0.000 . . . . . A 17 GLU CB . 19124 1 164 . 1 1 17 17 GLU CG C 13 36.325 0.000 . . . . . A 17 GLU CG . 19124 1 165 . 1 1 17 17 GLU N N 15 120.565 0.000 . . . . . A 17 GLU N . 19124 1 166 . 1 1 18 18 LYS H H 1 8.768 0.000 . . . . . A 18 LYS H . 19124 1 167 . 1 1 18 18 LYS HA H 1 3.896 0.000 . . . . . A 18 LYS HA . 19124 1 168 . 1 1 18 18 LYS HB2 H 1 2.138 0.000 . . . . . A 18 LYS HB2 . 19124 1 169 . 1 1 18 18 LYS HB3 H 1 1.885 0.000 . . . . . A 18 LYS HB3 . 19124 1 170 . 1 1 18 18 LYS HG2 H 1 1.637 0.000 . . . . . A 18 LYS HG2 . 19124 1 171 . 1 1 18 18 LYS HG3 H 1 1.583 0.000 . . . . . A 18 LYS HG3 . 19124 1 172 . 1 1 18 18 LYS HD2 H 1 1.856 0.000 . . . . . A 18 LYS HD2 . 19124 1 173 . 1 1 18 18 LYS HD3 H 1 1.856 0.000 . . . . . A 18 LYS HD3 . 19124 1 174 . 1 1 18 18 LYS HE2 H 1 3.027 0.000 . . . . . A 18 LYS HE2 . 19124 1 175 . 1 1 18 18 LYS HE3 H 1 3.027 0.000 . . . . . A 18 LYS HE3 . 19124 1 176 . 1 1 18 18 LYS CA C 13 60.212 0.000 . . . . . A 18 LYS CA . 19124 1 177 . 1 1 18 18 LYS CB C 13 31.447 0.000 . . . . . A 18 LYS CB . 19124 1 178 . 1 1 18 18 LYS CG C 13 24.353 0.000 . . . . . A 18 LYS CG . 19124 1 179 . 1 1 18 18 LYS CD C 13 28.760 0.000 . . . . . A 18 LYS CD . 19124 1 180 . 1 1 18 18 LYS CE C 13 41.428 0.000 . . . . . A 18 LYS CE . 19124 1 181 . 1 1 18 18 LYS N N 15 121.316 0.000 . . . . . A 18 LYS N . 19124 1 182 . 1 1 19 19 LYS H H 1 8.070 0.000 . . . . . A 19 LYS H . 19124 1 183 . 1 1 19 19 LYS HA H 1 4.033 0.000 . . . . . A 19 LYS HA . 19124 1 184 . 1 1 19 19 LYS HB2 H 1 2.009 0.000 . . . . . A 19 LYS HB2 . 19124 1 185 . 1 1 19 19 LYS HB3 H 1 2.009 0.000 . . . . . A 19 LYS HB3 . 19124 1 186 . 1 1 19 19 LYS HG2 H 1 1.647 0.000 . . . . . A 19 LYS HG2 . 19124 1 187 . 1 1 19 19 LYS HG3 H 1 1.506 0.000 . . . . . A 19 LYS HG3 . 19124 1 188 . 1 1 19 19 LYS HD2 H 1 1.760 0.000 . . . . . A 19 LYS HD2 . 19124 1 189 . 1 1 19 19 LYS HD3 H 1 1.760 0.000 . . . . . A 19 LYS HD3 . 19124 1 190 . 1 1 19 19 LYS HE2 H 1 3.055 0.000 . . . . . A 19 LYS HE2 . 19124 1 191 . 1 1 19 19 LYS HE3 H 1 3.055 0.000 . . . . . A 19 LYS HE3 . 19124 1 192 . 1 1 19 19 LYS CB C 13 31.579 0.000 . . . . . A 19 LYS CB . 19124 1 193 . 1 1 19 19 LYS CG C 13 24.511 0.000 . . . . . A 19 LYS CG . 19124 1 194 . 1 1 19 19 LYS CD C 13 28.760 0.000 . . . . . A 19 LYS CD . 19124 1 195 . 1 1 19 19 LYS CE C 13 41.428 0.000 . . . . . A 19 LYS CE . 19124 1 196 . 1 1 19 19 LYS N N 15 119.130 0.000 . . . . . A 19 LYS N . 19124 1 197 . 1 1 20 20 GLN H H 1 7.893 0.000 . . . . . A 20 GLN H . 19124 1 198 . 1 1 20 20 GLN HA H 1 4.078 0.000 . . . . . A 20 GLN HA . 19124 1 199 . 1 1 20 20 GLN HB2 H 1 2.159 0.000 . . . . . A 20 GLN HB2 . 19124 1 200 . 1 1 20 20 GLN HB3 H 1 2.093 0.000 . . . . . A 20 GLN HB3 . 19124 1 201 . 1 1 20 20 GLN HG2 H 1 2.437 0.000 . . . . . A 20 GLN HG2 . 19124 1 202 . 1 1 20 20 GLN HG3 H 1 2.437 0.000 . . . . . A 20 GLN HG3 . 19124 1 203 . 1 1 20 20 GLN HE21 H 1 7.468 0.000 . . . . . A 20 GLN HE21 . 19124 1 204 . 1 1 20 20 GLN HE22 H 1 6.912 0.000 . . . . . A 20 GLN HE22 . 19124 1 205 . 1 1 20 20 GLN CA C 13 58.100 0.000 . . . . . A 20 GLN CA . 19124 1 206 . 1 1 20 20 GLN CB C 13 27.577 0.000 . . . . . A 20 GLN CB . 19124 1 207 . 1 1 20 20 GLN CG C 13 32.986 0.000 . . . . . A 20 GLN CG . 19124 1 208 . 1 1 20 20 GLN N N 15 118.825 0.000 . . . . . A 20 GLN N . 19124 1 209 . 1 1 20 20 GLN NE2 N 15 111.527 0.000 . . . . . A 20 GLN NE2 . 19124 1 210 . 1 1 21 21 CYS H H 1 7.992 0.000 . . . . . A 21 CYS H . 19124 1 211 . 1 1 21 21 CYS HA H 1 4.232 0.000 . . . . . A 21 CYS HA . 19124 1 212 . 1 1 21 21 CYS HB2 H 1 3.465 0.000 . . . . . A 21 CYS HB2 . 19124 1 213 . 1 1 21 21 CYS HB3 H 1 2.851 0.000 . . . . . A 21 CYS HB3 . 19124 1 214 . 1 1 21 21 CYS CA C 13 59.017 0.000 . . . . . A 21 CYS CA . 19124 1 215 . 1 1 21 21 CYS CB C 13 36.741 0.000 . . . . . A 21 CYS CB . 19124 1 216 . 1 1 21 21 CYS N N 15 120.856 0.000 . . . . . A 21 CYS N . 19124 1 217 . 1 1 22 22 MET H H 1 8.673 0.000 . . . . . A 22 MET H . 19124 1 218 . 1 1 22 22 MET HA H 1 4.290 0.000 . . . . . A 22 MET HA . 19124 1 219 . 1 1 22 22 MET HB2 H 1 2.285 0.000 . . . . . A 22 MET HB2 . 19124 1 220 . 1 1 22 22 MET HB3 H 1 2.135 0.000 . . . . . A 22 MET HB3 . 19124 1 221 . 1 1 22 22 MET HG2 H 1 2.647 0.000 . . . . . A 22 MET HG2 . 19124 1 222 . 1 1 22 22 MET HG3 H 1 2.803 0.000 . . . . . A 22 MET HG3 . 19124 1 223 . 1 1 22 22 MET CA C 13 56.986 0.000 . . . . . A 22 MET CA . 19124 1 224 . 1 1 22 22 MET CB C 13 30.725 0.000 . . . . . A 22 MET CB . 19124 1 225 . 1 1 22 22 MET CG C 13 32.012 0.000 . . . . . A 22 MET CG . 19124 1 226 . 1 1 22 22 MET N N 15 121.200 0.000 . . . . . A 22 MET N . 19124 1 227 . 1 1 23 23 LYS H H 1 8.128 0.000 . . . . . A 23 LYS H . 19124 1 228 . 1 1 23 23 LYS HA H 1 4.190 0.000 . . . . . A 23 LYS HA . 19124 1 229 . 1 1 23 23 LYS HB2 H 1 2.007 0.000 . . . . . A 23 LYS HB2 . 19124 1 230 . 1 1 23 23 LYS HB3 H 1 2.007 0.000 . . . . . A 23 LYS HB3 . 19124 1 231 . 1 1 23 23 LYS HG2 H 1 1.657 0.000 . . . . . A 23 LYS HG2 . 19124 1 232 . 1 1 23 23 LYS HG3 H 1 1.566 0.000 . . . . . A 23 LYS HG3 . 19124 1 233 . 1 1 23 23 LYS HD2 H 1 1.751 0.000 . . . . . A 23 LYS HD2 . 19124 1 234 . 1 1 23 23 LYS HD3 H 1 1.751 0.000 . . . . . A 23 LYS HD3 . 19124 1 235 . 1 1 23 23 LYS HE2 H 1 3.049 0.000 . . . . . A 23 LYS HE2 . 19124 1 236 . 1 1 23 23 LYS HE3 H 1 3.049 0.000 . . . . . A 23 LYS HE3 . 19124 1 237 . 1 1 23 23 LYS CA C 13 58.745 0.000 . . . . . A 23 LYS CA . 19124 1 238 . 1 1 23 23 LYS CB C 13 31.720 0.000 . . . . . A 23 LYS CB . 19124 1 239 . 1 1 23 23 LYS CG C 13 24.461 0.000 . . . . . A 23 LYS CG . 19124 1 240 . 1 1 23 23 LYS CD C 13 28.745 0.000 . . . . . A 23 LYS CD . 19124 1 241 . 1 1 23 23 LYS CE C 13 41.450 0.000 . . . . . A 23 LYS CE . 19124 1 242 . 1 1 23 23 LYS N N 15 120.853 0.000 . . . . . A 23 LYS N . 19124 1 243 . 1 1 24 24 GLY H H 1 7.895 0.000 . . . . . A 24 GLY H . 19124 1 244 . 1 1 24 24 GLY HA2 H 1 3.914 0.000 . . . . . A 24 GLY HA2 . 19124 1 245 . 1 1 24 24 GLY HA3 H 1 4.144 0.000 . . . . . A 24 GLY HA3 . 19124 1 246 . 1 1 24 24 GLY CA C 13 45.441 0.000 . . . . . A 24 GLY CA . 19124 1 247 . 1 1 24 24 GLY N N 15 104.975 0.000 . . . . . A 24 GLY N . 19124 1 248 . 1 1 25 25 CYS H H 1 7.862 0.000 . . . . . A 25 CYS H . 19124 1 249 . 1 1 25 25 CYS HA H 1 4.488 0.000 . . . . . A 25 CYS HA . 19124 1 250 . 1 1 25 25 CYS HB2 H 1 3.264 0.000 . . . . . A 25 CYS HB2 . 19124 1 251 . 1 1 25 25 CYS HB3 H 1 3.442 0.000 . . . . . A 25 CYS HB3 . 19124 1 252 . 1 1 25 25 CYS CA C 13 56.480 0.000 . . . . . A 25 CYS CA . 19124 1 253 . 1 1 25 25 CYS CB C 13 40.435 0.000 . . . . . A 25 CYS CB . 19124 1 254 . 1 1 25 25 CYS N N 15 119.579 0.000 . . . . . A 25 CYS N . 19124 1 255 . 1 1 26 26 ARG H H 1 8.298 0.000 . . . . . A 26 ARG H . 19124 1 256 . 1 1 26 26 ARG HA H 1 4.290 0.000 . . . . . A 26 ARG HA . 19124 1 257 . 1 1 26 26 ARG HB2 H 1 1.681 0.000 . . . . . A 26 ARG HB2 . 19124 1 258 . 1 1 26 26 ARG HB3 H 1 1.740 0.000 . . . . . A 26 ARG HB3 . 19124 1 259 . 1 1 26 26 ARG HG2 H 1 1.514 0.000 . . . . . A 26 ARG HG2 . 19124 1 260 . 1 1 26 26 ARG HG3 H 1 1.566 0.000 . . . . . A 26 ARG HG3 . 19124 1 261 . 1 1 26 26 ARG HD2 H 1 3.174 0.000 . . . . . A 26 ARG HD2 . 19124 1 262 . 1 1 26 26 ARG HD3 H 1 3.174 0.000 . . . . . A 26 ARG HD3 . 19124 1 263 . 1 1 26 26 ARG HE H 1 7.282 0.000 . . . . . A 26 ARG HE . 19124 1 264 . 1 1 26 26 ARG CA C 13 56.637 0.000 . . . . . A 26 ARG CA . 19124 1 265 . 1 1 26 26 ARG CB C 13 30.129 0.000 . . . . . A 26 ARG CB . 19124 1 266 . 1 1 26 26 ARG CG C 13 26.610 0.000 . . . . . A 26 ARG CG . 19124 1 267 . 1 1 26 26 ARG CD C 13 42.727 0.000 . . . . . A 26 ARG CD . 19124 1 268 . 1 1 26 26 ARG N N 15 121.480 0.000 . . . . . A 26 ARG N . 19124 1 269 . 1 1 26 26 ARG NE N 15 108.044 0.000 . . . . . A 26 ARG NE . 19124 1 270 . 1 1 27 27 TYR H H 1 8.016 0.000 . . . . . A 27 TYR H . 19124 1 271 . 1 1 27 27 TYR HA H 1 4.749 0.000 . . . . . A 27 TYR HA . 19124 1 272 . 1 1 27 27 TYR HB2 H 1 3.301 0.000 . . . . . A 27 TYR HB2 . 19124 1 273 . 1 1 27 27 TYR HB3 H 1 3.012 0.000 . . . . . A 27 TYR HB3 . 19124 1 274 . 1 1 27 27 TYR HD1 H 1 7.275 0.000 . . . . . A 27 TYR HD1 . 19124 1 275 . 1 1 27 27 TYR HD2 H 1 7.275 0.000 . . . . . A 27 TYR HD2 . 19124 1 276 . 1 1 27 27 TYR HE1 H 1 6.933 0.000 . . . . . A 27 TYR HE1 . 19124 1 277 . 1 1 27 27 TYR HE2 H 1 6.933 0.000 . . . . . A 27 TYR HE2 . 19124 1 278 . 1 1 27 27 TYR CB C 13 38.326 0.000 . . . . . A 27 TYR CB . 19124 1 279 . 1 1 27 27 TYR N N 15 119.050 0.000 . . . . . A 27 TYR N . 19124 1 280 . 1 1 28 28 GLY H H 1 7.869 0.000 . . . . . A 28 GLY H . 19124 1 281 . 1 1 28 28 GLY HA2 H 1 3.890 0.000 . . . . . A 28 GLY HA2 . 19124 1 282 . 1 1 28 28 GLY HA3 H 1 3.890 0.000 . . . . . A 28 GLY HA3 . 19124 1 283 . 1 1 28 28 GLY CA C 13 45.757 0.000 . . . . . A 28 GLY CA . 19124 1 284 . 1 1 28 28 GLY N N 15 115.958 0.000 . . . . . A 28 GLY N . 19124 1 stop_ save_