data_18203 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 18203 _Entry.Title ; NMR solution structure of Mu-contoxin BuIIIB ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2012-01-20 _Entry.Accession_date 2012-01-20 _Entry.Last_release_date . _Entry.Original_release_date . _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 Zhihe Kuang . . . 18203 stop_ loop_ _SG_project.SG_project_ID _SG_project.Project_name _SG_project.Full_name_of_center _SG_project.Initial_of_center _SG_project.Entry_ID 1 'not applicable' 'not applicable' . 18203 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID Conotoxin . 18203 Protein . 18203 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 18203 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 70 18203 '15N chemical shifts' 30 18203 '1H chemical shifts' 145 18203 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 3 . . 2014-02-26 2012-01-21 update BMRB 'update entry citation' 18203 2 . . 2013-05-21 2012-01-20 update BMRB 'update entry citation' 18203 1 . . 2013-01-22 2012-01-20 original author 'original release' 18203 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2LO9 'BMRB Entry Tracking System' 18203 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 18203 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 23557677 _Citation.Full_citation . _Citation.Title 'Mammalian neuronal sodium channel blocker Mu-conotoxin BuIIIB has a structured N-terminus that influences potency.' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'ACS Chem. Biol.' _Citation.Journal_name_full 'ACS chemical biology' _Citation.Journal_volume 8 _Citation.Journal_issue 6 _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 1344 _Citation.Page_last 1351 _Citation.Year 2013 _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 Zhihe Kuang . . . 18203 1 2 Min-Min Zhang . . . 18203 1 3 Kallol Gupta . . . 18203 1 4 Joanna Gajewiak . . . 18203 1 5 Jozsef Gulyas . . . 18203 1 6 Padmanabhan Balaram . . . 18203 1 7 Jean Rivier . E. . 18203 1 8 Baldomero Olivera . M. . 18203 1 9 Doju Yoshikami . . . 18203 1 10 Grzegorz Bulaj . . . 18203 1 11 Raymond Norton . S. . 18203 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 18203 _Assembly.ID 1 _Assembly.Name 'Mu-contoxin BuIIIB' _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 'Mu-contoxin BuIIIB' 1 $BuIIIB A . yes native no no . . . 18203 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 17 17 SG . . . . . . . . . . 18203 1 2 disulfide single . 1 . 1 CYS 6 6 SG . 1 . 1 CYS 23 23 SG . . . . . . . . . . 18203 1 3 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 24 24 SG . . . . . . . . . . 18203 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_BuIIIB _Entity.Sf_category entity _Entity.Sf_framecode BuIIIB _Entity.Entry_ID 18203 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name BuIIIB _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 ; VGERCCKNGKRGCGRWCRDH SRCC ; _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 24 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _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 2LO9 . "Nmr Solution Structure Of Mu-contoxin Buiiib" . . . . . 100.00 25 100.00 100.00 2.82e-06 . . . . 18203 1 2 no GB ACO50771 . "mu-conopeptide BuIIIB [Conus bullatus]" . . . . . 100.00 78 100.00 100.00 1.33e-07 . . . . 18203 1 3 no SP C1J5M6 . "RecName: Full=Mu-conotoxin BuIIIB; AltName: Full=Conotoxin Bu16; Flags: Precursor [Conus bullatus]" . . . . . 100.00 78 100.00 100.00 1.33e-07 . . . . 18203 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 . VAL . 18203 1 2 . GLY . 18203 1 3 . GLU . 18203 1 4 . ARG . 18203 1 5 . CYS . 18203 1 6 . CYS . 18203 1 7 . LYS . 18203 1 8 . ASN . 18203 1 9 . GLY . 18203 1 10 . LYS . 18203 1 11 . ARG . 18203 1 12 . GLY . 18203 1 13 . CYS . 18203 1 14 . GLY . 18203 1 15 . ARG . 18203 1 16 . TRP . 18203 1 17 . CYS . 18203 1 18 . ARG . 18203 1 19 . ASP . 18203 1 20 . HIS . 18203 1 21 . SER . 18203 1 22 . ARG . 18203 1 23 . CYS . 18203 1 24 . CYS . 18203 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 . VAL 1 1 18203 1 . GLY 2 2 18203 1 . GLU 3 3 18203 1 . ARG 4 4 18203 1 . CYS 5 5 18203 1 . CYS 6 6 18203 1 . LYS 7 7 18203 1 . ASN 8 8 18203 1 . GLY 9 9 18203 1 . LYS 10 10 18203 1 . ARG 11 11 18203 1 . GLY 12 12 18203 1 . CYS 13 13 18203 1 . GLY 14 14 18203 1 . ARG 15 15 18203 1 . TRP 16 16 18203 1 . CYS 17 17 18203 1 . ARG 18 18 18203 1 . ASP 19 19 18203 1 . HIS 20 20 18203 1 . SER 21 21 18203 1 . ARG 22 22 18203 1 . CYS 23 23 18203 1 . CYS 24 24 18203 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 18203 _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 $BuIIIB . 89438 organism . 'Conus bullatus' 'Conus bullatus' . . Eukaryota Metazoa Conus bullatus . . . . . . . . . . . . . . . . . . . . . 18203 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 18203 _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 $BuIIIB . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18203 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 18203 _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 BuIIIB 'natural abundance' . . 1 $BuIIIB . . 2.6 . . mM . . . . 18203 1 2 H2O 'natural abundance' . . . . . . 95 . . % . . . . 18203 1 3 D2O 'natural abundance' . . . . . . 5 . . % . . . . 18203 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 18203 _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 5.5 . pH 18203 1 pressure 1 . atm 18203 1 temperature 273 . K 18203 1 stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Software.Sf_category software _Software.Sf_framecode TOPSPIN _Software.Entry_ID 18203 _Software.ID 1 _Software.Name TOPSPIN _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bruker Biospin' . . 18203 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID collection 18203 1 processing 18203 1 stop_ save_ save_XEASY _Software.Sf_category software _Software.Sf_framecode XEASY _Software.Entry_ID 18203 _Software.ID 2 _Software.Name XEASY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Bartels et al.' . . 18203 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 18203 2 stop_ save_ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 18203 _Software.ID 3 _Software.Name CYANA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Guntert, Mumenthaler and Wuthrich' . . 18203 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18203 3 stop_ save_ save_X-PLOR_NIH _Software.Sf_category software _Software.Sf_framecode X-PLOR_NIH _Software.Entry_ID 18203 _Software.ID 4 _Software.Name 'X-PLOR NIH' _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Schwieters, Kuszewski, Tjandra and Clore' . . 18203 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 18203 4 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 18203 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 18203 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details 'TXI cryoprobe' _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_3 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_3 _NMR_spectrometer.Entry_ID 18203 _NMR_spectrometer.ID 3 _NMR_spectrometer.Details 'TCI cryoprobe' _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 18203 _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 DRX . 600 . . . 18203 1 2 spectrometer_2 Bruker Avance . 500 'TXI cryoprobe' . . 18203 1 3 spectrometer_3 Bruker Avance . 800 'TCI cryoprobe' . . 18203 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 18203 _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 TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18203 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 18203 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 3 $spectrometer_3 . . . . . . . . . . . . . . . . 18203 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18203 1 5 '2D 1H-13C HSQC' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 18203 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 18203 _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 . . . . . . . . . 18203 1 H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 18203 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 na indirect 0.101329118 . . . . . . . . . 18203 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 18203 _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-1H TOCSY' . . . 18203 1 3 '2D 1H-1H NOESY' . . . 18203 1 4 '2D 1H-15N HSQC' . . . 18203 1 5 '2D 1H-13C HSQC' . . . 18203 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 VAL HA H 1 3.691 0.020 . 1 . . . A 1 VAL HA . 18203 1 2 . 1 1 1 1 VAL HB H 1 2.106 0.020 . 1 . . . A 1 VAL HB . 18203 1 3 . 1 1 1 1 VAL HG11 H 1 0.959 0.020 . 1 . . . A 1 VAL HG11 . 18203 1 4 . 1 1 1 1 VAL HG12 H 1 0.959 0.020 . 1 . . . A 1 VAL HG12 . 18203 1 5 . 1 1 1 1 VAL HG13 H 1 0.959 0.020 . 1 . . . A 1 VAL HG13 . 18203 1 6 . 1 1 1 1 VAL HG21 H 1 0.959 0.020 . 1 . . . A 1 VAL HG21 . 18203 1 7 . 1 1 1 1 VAL HG22 H 1 0.959 0.020 . 1 . . . A 1 VAL HG22 . 18203 1 8 . 1 1 1 1 VAL HG23 H 1 0.959 0.020 . 1 . . . A 1 VAL HG23 . 18203 1 9 . 1 1 1 1 VAL CA C 13 61.685 0.400 . 1 . . . A 1 VAL CA . 18203 1 10 . 1 1 1 1 VAL CB C 13 32.626 0.400 . 1 . . . A 1 VAL CB . 18203 1 11 . 1 1 1 1 VAL CG1 C 13 20.266 0.400 . 2 . . . A 1 VAL CG1 . 18203 1 12 . 1 1 1 1 VAL CG2 C 13 19.879 0.400 . 2 . . . A 1 VAL CG2 . 18203 1 13 . 1 1 2 2 GLY H H 1 8.729 0.020 . 1 . . . A 2 GLY H . 18203 1 14 . 1 1 2 2 GLY HA2 H 1 3.856 0.020 . 2 . . . A 2 GLY HA2 . 18203 1 15 . 1 1 2 2 GLY HA3 H 1 4.023 0.020 . 2 . . . A 2 GLY HA3 . 18203 1 16 . 1 1 2 2 GLY CA C 13 45.400 0.400 . 1 . . . A 2 GLY CA . 18203 1 17 . 1 1 2 2 GLY N N 15 113.101 0.400 . 1 . . . A 2 GLY N . 18203 1 18 . 1 1 3 3 GLU H H 1 8.866 0.020 . 1 . . . A 3 GLU H . 18203 1 19 . 1 1 3 3 GLU HA H 1 4.115 0.020 . 1 . . . A 3 GLU HA . 18203 1 20 . 1 1 3 3 GLU HB2 H 1 1.992 0.020 . 1 . . . A 3 GLU HB2 . 18203 1 21 . 1 1 3 3 GLU HB3 H 1 1.992 0.020 . 1 . . . A 3 GLU HB3 . 18203 1 22 . 1 1 3 3 GLU HG2 H 1 2.345 0.020 . 2 . . . A 3 GLU HG2 . 18203 1 23 . 1 1 3 3 GLU HG3 H 1 2.231 0.020 . 2 . . . A 3 GLU HG3 . 18203 1 24 . 1 1 3 3 GLU CA C 13 58.528 0.400 . 1 . . . A 3 GLU CA . 18203 1 25 . 1 1 3 3 GLU CB C 13 29.582 0.400 . 1 . . . A 3 GLU CB . 18203 1 26 . 1 1 3 3 GLU CG C 13 36.558 0.400 . 1 . . . A 3 GLU CG . 18203 1 27 . 1 1 3 3 GLU N N 15 121.656 0.400 . 1 . . . A 3 GLU N . 18203 1 28 . 1 1 4 4 ARG H H 1 8.778 0.020 . 1 . . . A 4 ARG H . 18203 1 29 . 1 1 4 4 ARG HA H 1 4.345 0.020 . 1 . . . A 4 ARG HA . 18203 1 30 . 1 1 4 4 ARG HB2 H 1 1.925 0.020 . 2 . . . A 4 ARG HB2 . 18203 1 31 . 1 1 4 4 ARG HB3 H 1 1.855 0.020 . 2 . . . A 4 ARG HB3 . 18203 1 32 . 1 1 4 4 ARG HG2 H 1 1.679 0.020 . 2 . . . A 4 ARG HG2 . 18203 1 33 . 1 1 4 4 ARG HG3 H 1 1.631 0.020 . 2 . . . A 4 ARG HG3 . 18203 1 34 . 1 1 4 4 ARG HD2 H 1 3.128 0.020 . 1 . . . A 4 ARG HD2 . 18203 1 35 . 1 1 4 4 ARG HD3 H 1 3.128 0.020 . 1 . . . A 4 ARG HD3 . 18203 1 36 . 1 1 4 4 ARG HE H 1 7.177 0.020 . 1 . . . A 4 ARG HE . 18203 1 37 . 1 1 4 4 ARG CA C 13 56.846 0.400 . 1 . . . A 4 ARG CA . 18203 1 38 . 1 1 4 4 ARG CB C 13 30.275 0.400 . 1 . . . A 4 ARG CB . 18203 1 39 . 1 1 4 4 ARG CG C 13 27.062 0.400 . 1 . . . A 4 ARG CG . 18203 1 40 . 1 1 4 4 ARG CD C 13 43.493 0.400 . 1 . . . A 4 ARG CD . 18203 1 41 . 1 1 4 4 ARG N N 15 121.188 0.400 . 1 . . . A 4 ARG N . 18203 1 42 . 1 1 4 4 ARG NE N 15 84.391 0.400 . 1 . . . A 4 ARG NE . 18203 1 43 . 1 1 5 5 CYS H H 1 8.483 0.020 . 1 . . . A 5 CYS H . 18203 1 44 . 1 1 5 5 CYS HA H 1 4.793 0.020 . 1 . . . A 5 CYS HA . 18203 1 45 . 1 1 5 5 CYS HB2 H 1 3.226 0.020 . 2 . . . A 5 CYS HB2 . 18203 1 46 . 1 1 5 5 CYS HB3 H 1 3.129 0.020 . 2 . . . A 5 CYS HB3 . 18203 1 47 . 1 1 5 5 CYS CA C 13 56.003 0.400 . 1 . . . A 5 CYS CA . 18203 1 48 . 1 1 5 5 CYS CB C 13 39.191 0.400 . 1 . . . A 5 CYS CB . 18203 1 49 . 1 1 5 5 CYS N N 15 118.492 0.400 . 1 . . . A 5 CYS N . 18203 1 50 . 1 1 6 6 CYS H H 1 8.506 0.020 . 1 . . . A 6 CYS H . 18203 1 51 . 1 1 6 6 CYS HA H 1 4.506 0.020 . 1 . . . A 6 CYS HA . 18203 1 52 . 1 1 6 6 CYS HB2 H 1 3.534 0.020 . 2 . . . A 6 CYS HB2 . 18203 1 53 . 1 1 6 6 CYS HB3 H 1 3.147 0.020 . 2 . . . A 6 CYS HB3 . 18203 1 54 . 1 1 6 6 CYS CA C 13 56.808 0.400 . 1 . . . A 6 CYS CA . 18203 1 55 . 1 1 6 6 CYS CB C 13 42.915 0.400 . 1 . . . A 6 CYS CB . 18203 1 56 . 1 1 6 6 CYS N N 15 114.976 0.400 . 1 . . . A 6 CYS N . 18203 1 57 . 1 1 7 7 LYS H H 1 8.003 0.020 . 1 . . . A 7 LYS H . 18203 1 58 . 1 1 7 7 LYS HA H 1 4.313 0.020 . 1 . . . A 7 LYS HA . 18203 1 59 . 1 1 7 7 LYS HB2 H 1 1.882 0.020 . 2 . . . A 7 LYS HB2 . 18203 1 60 . 1 1 7 7 LYS HB3 H 1 1.789 0.020 . 2 . . . A 7 LYS HB3 . 18203 1 61 . 1 1 7 7 LYS HG2 H 1 1.395 0.020 . 1 . . . A 7 LYS HG2 . 18203 1 62 . 1 1 7 7 LYS HG3 H 1 1.395 0.020 . 1 . . . A 7 LYS HG3 . 18203 1 63 . 1 1 7 7 LYS HD2 H 1 1.676 0.020 . 1 . . . A 7 LYS HD2 . 18203 1 64 . 1 1 7 7 LYS HD3 H 1 1.676 0.020 . 1 . . . A 7 LYS HD3 . 18203 1 65 . 1 1 7 7 LYS HE2 H 1 2.992 0.020 . 1 . . . A 7 LYS HE2 . 18203 1 66 . 1 1 7 7 LYS HE3 H 1 2.992 0.020 . 1 . . . A 7 LYS HE3 . 18203 1 67 . 1 1 7 7 LYS CA C 13 56.888 0.400 . 1 . . . A 7 LYS CA . 18203 1 68 . 1 1 7 7 LYS CB C 13 32.691 0.400 . 1 . . . A 7 LYS CB . 18203 1 69 . 1 1 7 7 LYS CG C 13 24.620 0.400 . 1 . . . A 7 LYS CG . 18203 1 70 . 1 1 7 7 LYS CD C 13 29.191 0.400 . 1 . . . A 7 LYS CD . 18203 1 71 . 1 1 7 7 LYS CE C 13 42.050 0.400 . 1 . . . A 7 LYS CE . 18203 1 72 . 1 1 7 7 LYS N N 15 120.758 0.400 . 1 . . . A 7 LYS N . 18203 1 73 . 1 1 8 8 ASN H H 1 8.635 0.020 . 1 . . . A 8 ASN H . 18203 1 74 . 1 1 8 8 ASN HA H 1 4.809 0.020 . 1 . . . A 8 ASN HA . 18203 1 75 . 1 1 8 8 ASN HB2 H 1 2.911 0.020 . 2 . . . A 8 ASN HB2 . 18203 1 76 . 1 1 8 8 ASN HB3 H 1 2.726 0.020 . 2 . . . A 8 ASN HB3 . 18203 1 77 . 1 1 8 8 ASN HD21 H 1 7.076 0.020 . 1 . . . A 8 ASN HD21 . 18203 1 78 . 1 1 8 8 ASN HD22 H 1 7.728 0.020 . 1 . . . A 8 ASN HD22 . 18203 1 79 . 1 1 8 8 ASN CA C 13 53.017 0.400 . 1 . . . A 8 ASN CA . 18203 1 80 . 1 1 8 8 ASN CB C 13 38.733 0.400 . 1 . . . A 8 ASN CB . 18203 1 81 . 1 1 8 8 ASN N N 15 118.023 0.400 . 1 . . . A 8 ASN N . 18203 1 82 . 1 1 8 8 ASN ND2 N 15 113.569 0.400 . 1 . . . A 8 ASN ND2 . 18203 1 83 . 1 1 9 9 GLY H H 1 8.273 0.020 . 1 . . . A 9 GLY H . 18203 1 84 . 1 1 9 9 GLY HA2 H 1 3.823 0.020 . 2 . . . A 9 GLY HA2 . 18203 1 85 . 1 1 9 9 GLY HA3 H 1 4.099 0.020 . 2 . . . A 9 GLY HA3 . 18203 1 86 . 1 1 9 9 GLY CA C 13 45.431 0.400 . 1 . . . A 9 GLY CA . 18203 1 87 . 1 1 9 9 GLY N N 15 108.647 0.400 . 1 . . . A 9 GLY N . 18203 1 88 . 1 1 10 10 LYS H H 1 8.595 0.020 . 1 . . . A 10 LYS H . 18203 1 89 . 1 1 10 10 LYS HA H 1 4.285 0.020 . 1 . . . A 10 LYS HA . 18203 1 90 . 1 1 10 10 LYS HB2 H 1 1.826 0.020 . 1 . . . A 10 LYS HB2 . 18203 1 91 . 1 1 10 10 LYS HB3 H 1 1.826 0.020 . 1 . . . A 10 LYS HB3 . 18203 1 92 . 1 1 10 10 LYS HG2 H 1 1.484 0.020 . 1 . . . A 10 LYS HG2 . 18203 1 93 . 1 1 10 10 LYS HG3 H 1 1.484 0.020 . 1 . . . A 10 LYS HG3 . 18203 1 94 . 1 1 10 10 LYS HD2 H 1 1.694 0.020 . 1 . . . A 10 LYS HD2 . 18203 1 95 . 1 1 10 10 LYS HD3 H 1 1.694 0.020 . 1 . . . A 10 LYS HD3 . 18203 1 96 . 1 1 10 10 LYS HE2 H 1 2.998 0.020 . 1 . . . A 10 LYS HE2 . 18203 1 97 . 1 1 10 10 LYS HE3 H 1 2.998 0.020 . 1 . . . A 10 LYS HE3 . 18203 1 98 . 1 1 10 10 LYS CA C 13 57.307 0.400 . 1 . . . A 10 LYS CA . 18203 1 99 . 1 1 10 10 LYS CB C 13 30.004 0.400 . 1 . . . A 10 LYS CB . 18203 1 100 . 1 1 10 10 LYS CG C 13 25.008 0.400 . 1 . . . A 10 LYS CG . 18203 1 101 . 1 1 10 10 LYS CD C 13 29.250 0.400 . 1 . . . A 10 LYS CD . 18203 1 102 . 1 1 10 10 LYS CE C 13 42.121 0.400 . 1 . . . A 10 LYS CE . 18203 1 103 . 1 1 10 10 LYS N N 15 121.969 0.400 . 1 . . . A 10 LYS N . 18203 1 104 . 1 1 11 11 ARG H H 1 8.377 0.020 . 1 . . . A 11 ARG H . 18203 1 105 . 1 1 11 11 ARG HA H 1 4.270 0.020 . 1 . . . A 11 ARG HA . 18203 1 106 . 1 1 11 11 ARG HB2 H 1 1.924 0.020 . 2 . . . A 11 ARG HB2 . 18203 1 107 . 1 1 11 11 ARG HB3 H 1 1.866 0.020 . 2 . . . A 11 ARG HB3 . 18203 1 108 . 1 1 11 11 ARG HG2 H 1 1.715 0.020 . 2 . . . A 11 ARG HG2 . 18203 1 109 . 1 1 11 11 ARG HG3 H 1 1.671 0.020 . 2 . . . A 11 ARG HG3 . 18203 1 110 . 1 1 11 11 ARG HD2 H 1 3.229 0.020 . 1 . . . A 11 ARG HD2 . 18203 1 111 . 1 1 11 11 ARG HD3 H 1 3.229 0.020 . 1 . . . A 11 ARG HD3 . 18203 1 112 . 1 1 11 11 ARG HE H 1 7.268 0.020 . 1 . . . A 11 ARG HE . 18203 1 113 . 1 1 11 11 ARG CA C 13 57.382 0.400 . 1 . . . A 11 ARG CA . 18203 1 114 . 1 1 11 11 ARG CB C 13 30.037 0.400 . 1 . . . A 11 ARG CB . 18203 1 115 . 1 1 11 11 ARG CG C 13 27.091 0.400 . 1 . . . A 11 ARG CG . 18203 1 116 . 1 1 11 11 ARG CD C 13 43.161 0.400 . 1 . . . A 11 ARG CD . 18203 1 117 . 1 1 11 11 ARG N N 15 119.937 0.400 . 1 . . . A 11 ARG N . 18203 1 118 . 1 1 11 11 ARG NE N 15 84.444 0.400 . 1 . . . A 11 ARG NE . 18203 1 119 . 1 1 12 12 GLY H H 1 8.045 0.020 . 1 . . . A 12 GLY H . 18203 1 120 . 1 1 12 12 GLY HA2 H 1 3.902 0.020 . 2 . . . A 12 GLY HA2 . 18203 1 121 . 1 1 12 12 GLY HA3 H 1 4.103 0.020 . 2 . . . A 12 GLY HA3 . 18203 1 122 . 1 1 12 12 GLY CA C 13 45.191 0.400 . 1 . . . A 12 GLY CA . 18203 1 123 . 1 1 12 12 GLY N N 15 107.866 0.400 . 1 . . . A 12 GLY N . 18203 1 124 . 1 1 13 13 CYS H H 1 8.174 0.020 . 1 . . . A 13 CYS H . 18203 1 125 . 1 1 13 13 CYS HA H 1 4.706 0.020 . 1 . . . A 13 CYS HA . 18203 1 126 . 1 1 13 13 CYS HB2 H 1 3.378 0.020 . 2 . . . A 13 CYS HB2 . 18203 1 127 . 1 1 13 13 CYS HB3 H 1 3.110 0.020 . 2 . . . A 13 CYS HB3 . 18203 1 128 . 1 1 13 13 CYS CA C 13 56.393 0.400 . 1 . . . A 13 CYS CA . 18203 1 129 . 1 1 13 13 CYS CB C 13 43.530 0.400 . 1 . . . A 13 CYS CB . 18203 1 130 . 1 1 13 13 CYS N N 15 118.687 0.400 . 1 . . . A 13 CYS N . 18203 1 131 . 1 1 14 14 GLY H H 1 8.595 0.020 . 1 . . . A 14 GLY H . 18203 1 132 . 1 1 14 14 GLY HA2 H 1 3.972 0.020 . 2 . . . A 14 GLY HA2 . 18203 1 133 . 1 1 14 14 GLY HA3 H 1 4.286 0.020 . 2 . . . A 14 GLY HA3 . 18203 1 134 . 1 1 14 14 GLY CA C 13 44.357 0.400 . 1 . . . A 14 GLY CA . 18203 1 135 . 1 1 14 14 GLY N N 15 111.655 0.400 . 1 . . . A 14 GLY N . 18203 1 136 . 1 1 15 15 ARG H H 1 8.603 0.020 . 1 . . . A 15 ARG H . 18203 1 137 . 1 1 15 15 ARG HA H 1 3.807 0.020 . 1 . . . A 15 ARG HA . 18203 1 138 . 1 1 15 15 ARG HB2 H 1 1.932 0.020 . 1 . . . A 15 ARG HB2 . 18203 1 139 . 1 1 15 15 ARG HB3 H 1 1.932 0.020 . 1 . . . A 15 ARG HB3 . 18203 1 140 . 1 1 15 15 ARG HG2 H 1 1.718 0.020 . 2 . . . A 15 ARG HG2 . 18203 1 141 . 1 1 15 15 ARG HG3 H 1 1.628 0.020 . 2 . . . A 15 ARG HG3 . 18203 1 142 . 1 1 15 15 ARG HD2 H 1 3.234 0.020 . 1 . . . A 15 ARG HD2 . 18203 1 143 . 1 1 15 15 ARG HD3 H 1 3.234 0.020 . 1 . . . A 15 ARG HD3 . 18203 1 144 . 1 1 15 15 ARG HE H 1 7.583 0.020 . 1 . . . A 15 ARG HE . 18203 1 145 . 1 1 15 15 ARG CA C 13 60.024 0.400 . 1 . . . A 15 ARG CA . 18203 1 146 . 1 1 15 15 ARG CB C 13 30.106 0.400 . 1 . . . A 15 ARG CB . 18203 1 147 . 1 1 15 15 ARG CG C 13 27.068 0.400 . 1 . . . A 15 ARG CG . 18203 1 148 . 1 1 15 15 ARG CD C 13 43.330 0.400 . 1 . . . A 15 ARG CD . 18203 1 149 . 1 1 15 15 ARG N N 15 119.859 0.400 . 1 . . . A 15 ARG N . 18203 1 150 . 1 1 15 15 ARG NE N 15 85.641 0.400 . 1 . . . A 15 ARG NE . 18203 1 151 . 1 1 16 16 TRP H H 1 8.771 0.020 . 1 . . . A 16 TRP H . 18203 1 152 . 1 1 16 16 TRP HA H 1 4.409 0.020 . 1 . . . A 16 TRP HA . 18203 1 153 . 1 1 16 16 TRP HB2 H 1 3.392 0.020 . 1 . . . A 16 TRP HB2 . 18203 1 154 . 1 1 16 16 TRP HB3 H 1 3.392 0.020 . 1 . . . A 16 TRP HB3 . 18203 1 155 . 1 1 16 16 TRP HD1 H 1 7.252 0.020 . 1 . . . A 16 TRP HD1 . 18203 1 156 . 1 1 16 16 TRP HE1 H 1 10.089 0.020 . 1 . . . A 16 TRP HE1 . 18203 1 157 . 1 1 16 16 TRP HE3 H 1 7.489 0.020 . 1 . . . A 16 TRP HE3 . 18203 1 158 . 1 1 16 16 TRP HZ2 H 1 7.092 0.020 . 1 . . . A 16 TRP HZ2 . 18203 1 159 . 1 1 16 16 TRP HZ3 H 1 7.134 0.020 . 1 . . . A 16 TRP HZ3 . 18203 1 160 . 1 1 16 16 TRP HH2 H 1 7.071 0.020 . 1 . . . A 16 TRP HH2 . 18203 1 161 . 1 1 16 16 TRP CA C 13 62.774 0.400 . 1 . . . A 16 TRP CA . 18203 1 162 . 1 1 16 16 TRP CB C 13 28.631 0.400 . 1 . . . A 16 TRP CB . 18203 1 163 . 1 1 16 16 TRP CD1 C 13 127.125 0.400 . 1 . . . A 16 TRP CD1 . 18203 1 164 . 1 1 16 16 TRP CE3 C 13 120.929 0.400 . 1 . . . A 16 TRP CE3 . 18203 1 165 . 1 1 16 16 TRP CZ2 C 13 114.426 0.400 . 1 . . . A 16 TRP CZ2 . 18203 1 166 . 1 1 16 16 TRP CZ3 C 13 122.268 0.400 . 1 . . . A 16 TRP CZ3 . 18203 1 167 . 1 1 16 16 TRP CH2 C 13 124.524 0.400 . 1 . . . A 16 TRP CH2 . 18203 1 168 . 1 1 16 16 TRP N N 15 118.804 0.400 . 1 . . . A 16 TRP N . 18203 1 169 . 1 1 16 16 TRP NE1 N 15 130.407 0.400 . 1 . . . A 16 TRP NE1 . 18203 1 170 . 1 1 17 17 CYS H H 1 9.036 0.020 . 1 . . . A 17 CYS H . 18203 1 171 . 1 1 17 17 CYS HA H 1 4.434 0.020 . 1 . . . A 17 CYS HA . 18203 1 172 . 1 1 17 17 CYS HB2 H 1 3.308 0.020 . 2 . . . A 17 CYS HB2 . 18203 1 173 . 1 1 17 17 CYS HB3 H 1 3.111 0.020 . 2 . . . A 17 CYS HB3 . 18203 1 174 . 1 1 17 17 CYS CA C 13 59.097 0.400 . 1 . . . A 17 CYS CA . 18203 1 175 . 1 1 17 17 CYS CB C 13 38.378 0.400 . 1 . . . A 17 CYS CB . 18203 1 176 . 1 1 17 17 CYS N N 15 118.922 0.400 . 1 . . . A 17 CYS N . 18203 1 177 . 1 1 18 18 ARG H H 1 8.843 0.020 . 1 . . . A 18 ARG H . 18203 1 178 . 1 1 18 18 ARG HA H 1 3.945 0.020 . 1 . . . A 18 ARG HA . 18203 1 179 . 1 1 18 18 ARG HB2 H 1 1.907 0.020 . 2 . . . A 18 ARG HB2 . 18203 1 180 . 1 1 18 18 ARG HB3 H 1 1.810 0.020 . 2 . . . A 18 ARG HB3 . 18203 1 181 . 1 1 18 18 ARG HG2 H 1 1.510 0.020 . 1 . . . A 18 ARG HG2 . 18203 1 182 . 1 1 18 18 ARG HG3 H 1 1.510 0.020 . 1 . . . A 18 ARG HG3 . 18203 1 183 . 1 1 18 18 ARG HD2 H 1 3.239 0.020 . 1 . . . A 18 ARG HD2 . 18203 1 184 . 1 1 18 18 ARG HD3 H 1 3.239 0.020 . 1 . . . A 18 ARG HD3 . 18203 1 185 . 1 1 18 18 ARG HE H 1 7.279 0.020 . 1 . . . A 18 ARG HE . 18203 1 186 . 1 1 18 18 ARG CA C 13 59.951 0.400 . 1 . . . A 18 ARG CA . 18203 1 187 . 1 1 18 18 ARG CB C 13 29.969 0.400 . 1 . . . A 18 ARG CB . 18203 1 188 . 1 1 18 18 ARG CG C 13 28.334 0.400 . 1 . . . A 18 ARG CG . 18203 1 189 . 1 1 18 18 ARG CD C 13 43.253 0.400 . 1 . . . A 18 ARG CD . 18203 1 190 . 1 1 18 18 ARG N N 15 122.086 0.400 . 1 . . . A 18 ARG N . 18203 1 191 . 1 1 18 18 ARG NE N 15 83.961 0.400 . 1 . . . A 18 ARG NE . 18203 1 192 . 1 1 19 19 ASP H H 1 7.696 0.020 . 1 . . . A 19 ASP H . 18203 1 193 . 1 1 19 19 ASP HA H 1 4.433 0.020 . 1 . . . A 19 ASP HA . 18203 1 194 . 1 1 19 19 ASP HB2 H 1 2.345 0.020 . 2 . . . A 19 ASP HB2 . 18203 1 195 . 1 1 19 19 ASP HB3 H 1 2.075 0.020 . 2 . . . A 19 ASP HB3 . 18203 1 196 . 1 1 19 19 ASP CA C 13 55.196 0.400 . 1 . . . A 19 ASP CA . 18203 1 197 . 1 1 19 19 ASP CB C 13 40.879 0.400 . 1 . . . A 19 ASP CB . 18203 1 198 . 1 1 19 19 ASP N N 15 116.226 0.400 . 1 . . . A 19 ASP N . 18203 1 199 . 1 1 20 20 HIS H H 1 7.545 0.020 . 1 . . . A 20 HIS H . 18203 1 200 . 1 1 20 20 HIS HA H 1 4.503 0.020 . 1 . . . A 20 HIS HA . 18203 1 201 . 1 1 20 20 HIS HB2 H 1 2.792 0.020 . 2 . . . A 20 HIS HB2 . 18203 1 202 . 1 1 20 20 HIS HB3 H 1 1.372 0.020 . 2 . . . A 20 HIS HB3 . 18203 1 203 . 1 1 20 20 HIS HD2 H 1 6.495 0.020 . 1 . . . A 20 HIS HD2 . 18203 1 204 . 1 1 20 20 HIS HE1 H 1 8.286 0.020 . 1 . . . A 20 HIS HE1 . 18203 1 205 . 1 1 20 20 HIS CA C 13 56.641 0.400 . 1 . . . A 20 HIS CA . 18203 1 206 . 1 1 20 20 HIS CB C 13 28.971 0.400 . 1 . . . A 20 HIS CB . 18203 1 207 . 1 1 20 20 HIS CD2 C 13 119.865 0.400 . 1 . . . A 20 HIS CD2 . 18203 1 208 . 1 1 20 20 HIS CE1 C 13 135.604 0.400 . 1 . . . A 20 HIS CE1 . 18203 1 209 . 1 1 20 20 HIS N N 15 113.726 0.400 . 1 . . . A 20 HIS N . 18203 1 210 . 1 1 21 21 SER H H 1 8.156 0.020 . 1 . . . A 21 SER H . 18203 1 211 . 1 1 21 21 SER HA H 1 4.865 0.020 . 1 . . . A 21 SER HA . 18203 1 212 . 1 1 21 21 SER HB2 H 1 4.029 0.020 . 2 . . . A 21 SER HB2 . 18203 1 213 . 1 1 21 21 SER HB3 H 1 3.965 0.020 . 2 . . . A 21 SER HB3 . 18203 1 214 . 1 1 21 21 SER CA C 13 57.689 0.400 . 1 . . . A 21 SER CA . 18203 1 215 . 1 1 21 21 SER CB C 13 66.139 0.400 . 1 . . . A 21 SER CB . 18203 1 216 . 1 1 21 21 SER N N 15 115.523 0.400 . 1 . . . A 21 SER N . 18203 1 217 . 1 1 22 22 ARG H H 1 9.179 0.020 . 1 . . . A 22 ARG H . 18203 1 218 . 1 1 22 22 ARG HA H 1 4.402 0.020 . 1 . . . A 22 ARG HA . 18203 1 219 . 1 1 22 22 ARG HB2 H 1 1.989 0.020 . 2 . . . A 22 ARG HB2 . 18203 1 220 . 1 1 22 22 ARG HB3 H 1 1.794 0.020 . 2 . . . A 22 ARG HB3 . 18203 1 221 . 1 1 22 22 ARG HG2 H 1 1.681 0.020 . 1 . . . A 22 ARG HG2 . 18203 1 222 . 1 1 22 22 ARG HG3 H 1 1.681 0.020 . 1 . . . A 22 ARG HG3 . 18203 1 223 . 1 1 22 22 ARG HD2 H 1 3.204 0.020 . 1 . . . A 22 ARG HD2 . 18203 1 224 . 1 1 22 22 ARG HD3 H 1 3.204 0.020 . 1 . . . A 22 ARG HD3 . 18203 1 225 . 1 1 22 22 ARG HE H 1 7.252 0.020 . 1 . . . A 22 ARG HE . 18203 1 226 . 1 1 22 22 ARG CA C 13 56.964 0.400 . 1 . . . A 22 ARG CA . 18203 1 227 . 1 1 22 22 ARG CB C 13 29.771 0.400 . 1 . . . A 22 ARG CB . 18203 1 228 . 1 1 22 22 ARG CG C 13 27.078 0.400 . 1 . . . A 22 ARG CG . 18203 1 229 . 1 1 22 22 ARG CD C 13 43.186 0.400 . 1 . . . A 22 ARG CD . 18203 1 230 . 1 1 22 22 ARG N N 15 125.719 0.400 . 1 . . . A 22 ARG N . 18203 1 231 . 1 1 22 22 ARG NE N 15 84.315 0.400 . 1 . . . A 22 ARG NE . 18203 1 232 . 1 1 23 23 CYS H H 1 8.354 0.020 . 1 . . . A 23 CYS H . 18203 1 233 . 1 1 23 23 CYS HA H 1 4.504 0.020 . 1 . . . A 23 CYS HA . 18203 1 234 . 1 1 23 23 CYS HB2 H 1 3.421 0.020 . 2 . . . A 23 CYS HB2 . 18203 1 235 . 1 1 23 23 CYS HB3 H 1 3.287 0.020 . 2 . . . A 23 CYS HB3 . 18203 1 236 . 1 1 23 23 CYS CA C 13 56.750 0.400 . 1 . . . A 23 CYS CA . 18203 1 237 . 1 1 23 23 CYS CB C 13 44.086 0.400 . 1 . . . A 23 CYS CB . 18203 1 238 . 1 1 23 23 CYS N N 15 116.539 0.400 . 1 . . . A 23 CYS N . 18203 1 239 . 1 1 24 24 CYS H H 1 7.780 0.020 . 1 . . . A 24 CYS H . 18203 1 240 . 1 1 24 24 CYS HA H 1 4.649 0.020 . 1 . . . A 24 CYS HA . 18203 1 241 . 1 1 24 24 CYS HB2 H 1 3.182 0.020 . 2 . . . A 24 CYS HB2 . 18203 1 242 . 1 1 24 24 CYS HB3 H 1 2.952 0.020 . 2 . . . A 24 CYS HB3 . 18203 1 243 . 1 1 24 24 CYS CA C 13 55.445 0.400 . 1 . . . A 24 CYS CA . 18203 1 244 . 1 1 24 24 CYS CB C 13 41.605 0.400 . 1 . . . A 24 CYS CB . 18203 1 245 . 1 1 24 24 CYS N N 15 119.195 0.400 . 1 . . . A 24 CYS N . 18203 1 stop_ save_