data_11536 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11536 _Entry.Title ; Solution structure of MarkTX-7 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2013-10-16 _Entry.Accession_date 2013-10-16 _Entry.Last_release_date 2014-10-20 _Entry.Original_release_date 2014-10-20 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.1.1.61 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype 'NMR, 20 STRUCTURES' _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 Yoshitaka Umetsu . . . 11536 2 Shinya Ohki . . . 11536 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' . 11536 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID 'Potassium channel blocker' . 11536 Toxin . 11536 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11536 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 177 11536 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 . . 2014-10-20 2013-10-16 original author . 11536 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2RTZ 'BMRB Entry Tracking System' 11536 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11536 _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 'Solution structure of MarkTX-7' _Citation.Status 'in preparation' _Citation.Type journal _Citation.Journal_abbrev 'Not known' _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 Yoshitaka Umetsu . . . 11536 1 2 Shinya Ohki . . . 11536 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11536 _Assembly.ID 1 _Assembly.Name MarkTX-7 _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 entity 1 $entity A . yes native no no . . . 11536 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 entity 1 CYS 2 2 SG . 1 entity 1 CYS 20 20 SG . . 2 CYS . . . 20 CYS . 11536 1 2 disulfide single . 1 entity 1 CYS 6 6 SG . 1 entity 1 CYS 25 25 SG . . 6 CYS . . . 25 CYS . 11536 1 3 disulfide single . 1 entity 1 CYS 10 10 SG . 1 entity 1 CYS 27 27 SG . . 10 CYS . . . 27 CYS . 11536 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 2 2 HG . 2 . . 11536 1 2 . 1 1 CYS 20 20 HG . 20 . . 11536 1 3 . 1 1 CYS 6 6 HG . 6 . . 11536 1 4 . 1 1 CYS 25 25 HG . 25 . . 11536 1 5 . 1 1 CYS 10 10 HG . 10 . . 11536 1 6 . 1 1 CYS 27 27 HG . 27 . . 11536 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2RTZ . . . . 'Structure from this entry' . 11536 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11536 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name entity _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 ; ACVENCRKYCQDKGARNGKC INSNCHCYY ; _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 29 _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 3350.835 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 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 2RTZ . "Solution Structure Of Marktx-7" . . . . . 96.55 29 100.00 100.00 9.27e-10 . . . . 11536 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 1 ALA . 11536 1 2 2 CYS . 11536 1 3 3 VAL . 11536 1 4 4 GLU . 11536 1 5 5 ASN . 11536 1 6 6 CYS . 11536 1 7 7 ARG . 11536 1 8 8 LYS . 11536 1 9 9 TYR . 11536 1 10 10 CYS . 11536 1 11 11 GLN . 11536 1 12 12 ASP . 11536 1 13 13 LYS . 11536 1 14 14 GLY . 11536 1 15 15 ALA . 11536 1 16 16 ARG . 11536 1 17 17 ASN . 11536 1 18 18 GLY . 11536 1 19 19 LYS . 11536 1 20 20 CYS . 11536 1 21 21 ILE . 11536 1 22 22 ASN . 11536 1 23 23 SER . 11536 1 24 24 ASN . 11536 1 25 25 CYS . 11536 1 26 26 HIS . 11536 1 27 27 CYS . 11536 1 28 28 TYR . 11536 1 29 29 TYR . 11536 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 11536 1 . CYS 2 2 11536 1 . VAL 3 3 11536 1 . GLU 4 4 11536 1 . ASN 5 5 11536 1 . CYS 6 6 11536 1 . ARG 7 7 11536 1 . LYS 8 8 11536 1 . TYR 9 9 11536 1 . CYS 10 10 11536 1 . GLN 11 11 11536 1 . ASP 12 12 11536 1 . LYS 13 13 11536 1 . GLY 14 14 11536 1 . ALA 15 15 11536 1 . ARG 16 16 11536 1 . ASN 17 17 11536 1 . GLY 18 18 11536 1 . LYS 19 19 11536 1 . CYS 20 20 11536 1 . ILE 21 21 11536 1 . ASN 22 22 11536 1 . SER 23 23 11536 1 . ASN 24 24 11536 1 . CYS 25 25 11536 1 . HIS 26 26 11536 1 . CYS 27 27 11536 1 . TYR 28 28 11536 1 . TYR 29 29 11536 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 11536 _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 $entity . 34649 organism . 'Mesobuthus martensii' 'Chinese scorpion' . . Eukaryota Metazoa Mesobuthus martensii . . . . . . . . . . . . . . . . . . . . . 11536 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 11536 _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 $entity . 'recombinant technology' 'Escherichia coli' E-coli . 562 Escherichia coli . . . . . . . . . . . . . . . . pET . . . . . . 11536 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11536 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system '90% H2O/10% D2O' _Sample.Preparation_date . _Sample.Preparation_expiration_date . _Sample.Polycrystallization_protocol . _Sample.Single_crystal_protocol . _Sample.Crystal_grow_apparatus . _Sample.Crystal_grow_atmosphere . _Sample.Crystal_grow_details . _Sample.Crystal_grow_method . _Sample.Crystal_grow_method_cit_ID . _Sample.Crystal_grow_pH . _Sample.Crystal_grow_pH_range . _Sample.Crystal_grow_pressure . _Sample.Crystal_grow_pressure_esd . _Sample.Crystal_grow_seeding . _Sample.Crystal_grow_seeding_cit_ID . _Sample.Crystal_grow_temp . _Sample.Crystal_grow_temp_details . _Sample.Crystal_grow_temp_esd . _Sample.Crystal_grow_time . _Sample.Oriented_sample_prep_protocol . _Sample.Lyophilization_cryo_protectant . _Sample.Storage_protocol . loop_ _Sample_component.ID _Sample_component.Mol_common_name _Sample_component.Isotopic_labeling _Sample_component.Assembly_ID _Sample_component.Assembly_label _Sample_component.Entity_ID _Sample_component.Entity_label _Sample_component.Product_ID _Sample_component.Type _Sample_component.Concentration_val _Sample_component.Concentration_val_min _Sample_component.Concentration_val_max _Sample_component.Concentration_val_units _Sample_component.Concentration_val_err _Sample_component.Vendor _Sample_component.Vendor_product_name _Sample_component.Vendor_product_code _Sample_component.Entry_ID _Sample_component.Sample_ID 1 entity 'natural abundance' . . 1 $entity . protein 3 . . mM . . . . 11536 1 2 H2O . . . . . . solvent 90 . . % . . . . 11536 1 3 D2O . . . . . . solvent 10 . . % . . . . 11536 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 11536 _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 3.0 . pH 11536 1 pressure 1 . atm 11536 1 temperature 303 . K 11536 1 stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Software.Sf_category software _Software.Sf_framecode CYANA _Software.Entry_ID 11536 _Software.ID 1 _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' . . 11536 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 11536 1 stop_ save_ save_NMRPipe _Software.Sf_category software _Software.Sf_framecode NMRPipe _Software.Entry_ID 11536 _Software.ID 2 _Software.Name NMRPipe _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 11536 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 11536 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11536 _Software.ID 3 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11536 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 11536 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 11536 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model Avance _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 11536 _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 . 800 . . . 11536 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 11536 _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 . . . . . . . . . . . . . . . . 11536 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11536 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 11536 _Chem_shift_reference.ID 1 _Chem_shift_reference.Details . loop_ _Chem_shift_ref.Atom_type _Chem_shift_ref.Atom_isotope_number _Chem_shift_ref.Mol_common_name _Chem_shift_ref.Atom_group _Chem_shift_ref.Concentration_val _Chem_shift_ref.Concentration_units _Chem_shift_ref.Solvent _Chem_shift_ref.Rank _Chem_shift_ref.Chem_shift_units _Chem_shift_ref.Chem_shift_val _Chem_shift_ref.Ref_method _Chem_shift_ref.Ref_type _Chem_shift_ref.Indirect_shift_ratio _Chem_shift_ref.External_ref_loc _Chem_shift_ref.External_ref_sample_geometry _Chem_shift_ref.External_ref_axis _Chem_shift_ref.Indirect_shift_ratio_cit_ID _Chem_shift_ref.Indirect_shift_ratio_cit_label _Chem_shift_ref.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Correction_val_cit_ID _Chem_shift_ref.Correction_val_cit_label _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . . . . . 11536 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 11536 _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' 1 $sample_1 isotropic 11536 1 2 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11536 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 4.146 0.02 . 1 . . . A 1 ALA HA . 11536 1 2 . 1 1 1 1 ALA HB1 H 1 1.515 0.02 . 1 . . . A 1 ALA HB1 . 11536 1 3 . 1 1 1 1 ALA HB2 H 1 1.515 0.02 . 1 . . . A 1 ALA HB2 . 11536 1 4 . 1 1 1 1 ALA HB3 H 1 1.515 0.02 . 1 . . . A 1 ALA HB3 . 11536 1 5 . 1 1 2 2 CYS H H 1 8.763 0.02 . 1 . . . A 2 CYS H . 11536 1 6 . 1 1 2 2 CYS HA H 1 4.680 0.02 . 1 . . . A 2 CYS HA . 11536 1 7 . 1 1 2 2 CYS HB2 H 1 3.003 0.02 . 1 . . . A 2 CYS HB2 . 11536 1 8 . 1 1 2 2 CYS HB3 H 1 3.160 0.02 . 1 . . . A 2 CYS HB3 . 11536 1 9 . 1 1 3 3 VAL H H 1 7.997 0.02 . 1 . . . A 3 VAL H . 11536 1 10 . 1 1 3 3 VAL HA H 1 3.934 0.02 . 1 . . . A 3 VAL HA . 11536 1 11 . 1 1 3 3 VAL HB H 1 2.098 0.02 . 1 . . . A 3 VAL HB . 11536 1 12 . 1 1 3 3 VAL HG11 H 1 0.905 0.02 . 2 . . . A 3 VAL HG11 . 11536 1 13 . 1 1 3 3 VAL HG12 H 1 0.905 0.02 . 2 . . . A 3 VAL HG12 . 11536 1 14 . 1 1 3 3 VAL HG13 H 1 0.905 0.02 . 2 . . . A 3 VAL HG13 . 11536 1 15 . 1 1 3 3 VAL HG21 H 1 0.877 0.02 . 2 . . . A 3 VAL HG21 . 11536 1 16 . 1 1 3 3 VAL HG22 H 1 0.877 0.02 . 2 . . . A 3 VAL HG22 . 11536 1 17 . 1 1 3 3 VAL HG23 H 1 0.877 0.02 . 2 . . . A 3 VAL HG23 . 11536 1 18 . 1 1 4 4 GLU H H 1 7.683 0.02 . 1 . . . A 4 GLU H . 11536 1 19 . 1 1 4 4 GLU HA H 1 4.315 0.02 . 1 . . . A 4 GLU HA . 11536 1 20 . 1 1 4 4 GLU HB2 H 1 2.261 0.02 . 1 . . . A 4 GLU HB2 . 11536 1 21 . 1 1 4 4 GLU HB3 H 1 2.261 0.02 . 1 . . . A 4 GLU HB3 . 11536 1 22 . 1 1 4 4 GLU HG2 H 1 1.889 0.02 . 2 . . . A 4 GLU HG2 . 11536 1 23 . 1 1 4 4 GLU HG3 H 1 1.847 0.02 . 2 . . . A 4 GLU HG3 . 11536 1 24 . 1 1 5 5 ASN H H 1 8.334 0.02 . 1 . . . A 5 ASN H . 11536 1 25 . 1 1 5 5 ASN HA H 1 4.594 0.02 . 1 . . . A 5 ASN HA . 11536 1 26 . 1 1 5 5 ASN HB2 H 1 2.952 0.02 . 2 . . . A 5 ASN HB2 . 11536 1 27 . 1 1 5 5 ASN HB3 H 1 2.853 0.02 . 2 . . . A 5 ASN HB3 . 11536 1 28 . 1 1 5 5 ASN HD21 H 1 7.039 0.02 . 2 . . . A 5 ASN HD21 . 11536 1 29 . 1 1 5 5 ASN HD22 H 1 7.861 0.02 . 2 . . . A 5 ASN HD22 . 11536 1 30 . 1 1 6 6 CYS H H 1 8.740 0.02 . 1 . . . A 6 CYS H . 11536 1 31 . 1 1 6 6 CYS HA H 1 4.553 0.02 . 1 . . . A 6 CYS HA . 11536 1 32 . 1 1 6 6 CYS HB2 H 1 2.594 0.02 . 1 . . . A 6 CYS HB2 . 11536 1 33 . 1 1 6 6 CYS HB3 H 1 2.594 0.02 . 1 . . . A 6 CYS HB3 . 11536 1 34 . 1 1 7 7 ARG H H 1 8.346 0.02 . 1 . . . A 7 ARG H . 11536 1 35 . 1 1 7 7 ARG HA H 1 3.797 0.02 . 1 . . . A 7 ARG HA . 11536 1 36 . 1 1 7 7 ARG HB2 H 1 2.014 0.02 . 1 . . . A 7 ARG HB2 . 11536 1 37 . 1 1 7 7 ARG HB3 H 1 2.014 0.02 . 1 . . . A 7 ARG HB3 . 11536 1 38 . 1 1 7 7 ARG HG2 H 1 1.494 0.02 . 2 . . . A 7 ARG HG2 . 11536 1 39 . 1 1 7 7 ARG HG3 H 1 1.735 0.02 . 2 . . . A 7 ARG HG3 . 11536 1 40 . 1 1 7 7 ARG HD2 H 1 3.311 0.02 . 1 . . . A 7 ARG HD2 . 11536 1 41 . 1 1 7 7 ARG HD3 H 1 3.311 0.02 . 1 . . . A 7 ARG HD3 . 11536 1 42 . 1 1 8 8 LYS H H 1 7.507 0.02 . 1 . . . A 8 LYS H . 11536 1 43 . 1 1 8 8 LYS HA H 1 4.011 0.02 . 1 . . . A 8 LYS HA . 11536 1 44 . 1 1 8 8 LYS HB2 H 1 1.760 0.02 . 2 . . . A 8 LYS HB2 . 11536 1 45 . 1 1 8 8 LYS HB3 H 1 1.830 0.02 . 2 . . . A 8 LYS HB3 . 11536 1 46 . 1 1 8 8 LYS HG2 H 1 1.440 0.02 . 2 . . . A 8 LYS HG2 . 11536 1 47 . 1 1 8 8 LYS HG3 H 1 1.411 0.02 . 2 . . . A 8 LYS HG3 . 11536 1 48 . 1 1 8 8 LYS HD2 H 1 1.670 0.02 . 1 . . . A 8 LYS HD2 . 11536 1 49 . 1 1 8 8 LYS HD3 H 1 1.670 0.02 . 1 . . . A 8 LYS HD3 . 11536 1 50 . 1 1 8 8 LYS HE2 H 1 3.033 0.02 . 1 . . . A 8 LYS HE2 . 11536 1 51 . 1 1 8 8 LYS HE3 H 1 3.033 0.02 . 1 . . . A 8 LYS HE3 . 11536 1 52 . 1 1 9 9 TYR H H 1 8.398 0.02 . 1 . . . A 9 TYR H . 11536 1 53 . 1 1 9 9 TYR HA H 1 4.103 0.02 . 1 . . . A 9 TYR HA . 11536 1 54 . 1 1 9 9 TYR HB2 H 1 3.111 0.02 . 2 . . . A 9 TYR HB2 . 11536 1 55 . 1 1 9 9 TYR HB3 H 1 2.951 0.02 . 2 . . . A 9 TYR HB3 . 11536 1 56 . 1 1 9 9 TYR HD1 H 1 6.762 0.02 . 3 . . . A 9 TYR HD1 . 11536 1 57 . 1 1 9 9 TYR HD2 H 1 6.762 0.02 . 3 . . . A 9 TYR HD2 . 11536 1 58 . 1 1 9 9 TYR HE1 H 1 7.105 0.02 . 3 . . . A 9 TYR HE1 . 11536 1 59 . 1 1 9 9 TYR HE2 H 1 7.105 0.02 . 3 . . . A 9 TYR HE2 . 11536 1 60 . 1 1 10 10 CYS H H 1 8.050 0.02 . 1 . . . A 10 CYS H . 11536 1 61 . 1 1 10 10 CYS HA H 1 4.118 0.02 . 1 . . . A 10 CYS HA . 11536 1 62 . 1 1 10 10 CYS HB2 H 1 2.466 0.02 . 2 . . . A 10 CYS HB2 . 11536 1 63 . 1 1 10 10 CYS HB3 H 1 2.649 0.02 . 2 . . . A 10 CYS HB3 . 11536 1 64 . 1 1 11 11 GLN H H 1 8.664 0.02 . 1 . . . A 11 GLN H . 11536 1 65 . 1 1 11 11 GLN HA H 1 4.378 0.02 . 1 . . . A 11 GLN HA . 11536 1 66 . 1 1 11 11 GLN HB2 H 1 2.191 0.02 . 2 . . . A 11 GLN HB2 . 11536 1 67 . 1 1 11 11 GLN HB3 H 1 1.993 0.02 . 2 . . . A 11 GLN HB3 . 11536 1 68 . 1 1 11 11 GLN HG2 H 1 2.252 0.02 . 2 . . . A 11 GLN HG2 . 11536 1 69 . 1 1 11 11 GLN HG3 H 1 2.441 0.02 . 2 . . . A 11 GLN HG3 . 11536 1 70 . 1 1 11 11 GLN HE21 H 1 7.249 0.02 . 2 . . . A 11 GLN HE21 . 11536 1 71 . 1 1 11 11 GLN HE22 H 1 6.656 0.02 . 2 . . . A 11 GLN HE22 . 11536 1 72 . 1 1 12 12 ASP H H 1 8.433 0.02 . 1 . . . A 12 ASP H . 11536 1 73 . 1 1 12 12 ASP HA H 1 4.507 0.02 . 1 . . . A 12 ASP HA . 11536 1 74 . 1 1 12 12 ASP HB2 H 1 2.979 0.02 . 2 . . . A 12 ASP HB2 . 11536 1 75 . 1 1 12 12 ASP HB3 H 1 2.842 0.02 . 2 . . . A 12 ASP HB3 . 11536 1 76 . 1 1 13 13 LYS H H 1 7.153 0.02 . 1 . . . A 13 LYS H . 11536 1 77 . 1 1 13 13 LYS HA H 1 4.446 0.02 . 1 . . . A 13 LYS HA . 11536 1 78 . 1 1 13 13 LYS HB2 H 1 2.035 0.02 . 2 . . . A 13 LYS HB2 . 11536 1 79 . 1 1 13 13 LYS HB3 H 1 1.815 0.02 . 2 . . . A 13 LYS HB3 . 11536 1 80 . 1 1 13 13 LYS HG2 H 1 1.294 0.02 . 1 . . . A 13 LYS HG2 . 11536 1 81 . 1 1 13 13 LYS HG3 H 1 1.294 0.02 . 1 . . . A 13 LYS HG3 . 11536 1 82 . 1 1 13 13 LYS HD2 H 1 1.412 0.02 . 1 . . . A 13 LYS HD2 . 11536 1 83 . 1 1 13 13 LYS HD3 H 1 1.412 0.02 . 1 . . . A 13 LYS HD3 . 11536 1 84 . 1 1 13 13 LYS HE2 H 1 2.879 0.02 . 2 . . . A 13 LYS HE2 . 11536 1 85 . 1 1 13 13 LYS HE3 H 1 2.698 0.02 . 2 . . . A 13 LYS HE3 . 11536 1 86 . 1 1 14 14 GLY H H 1 7.803 0.02 . 1 . . . A 14 GLY H . 11536 1 87 . 1 1 14 14 GLY HA2 H 1 4.420 0.02 . 2 . . . A 14 GLY HA2 . 11536 1 88 . 1 1 14 14 GLY HA3 H 1 3.799 0.02 . 2 . . . A 14 GLY HA3 . 11536 1 89 . 1 1 15 15 ALA H H 1 7.796 0.02 . 1 . . . A 15 ALA H . 11536 1 90 . 1 1 15 15 ALA HA H 1 4.121 0.02 . 1 . . . A 15 ALA HA . 11536 1 91 . 1 1 15 15 ALA HB1 H 1 0.625 0.02 . 1 . . . A 15 ALA HB1 . 11536 1 92 . 1 1 15 15 ALA HB2 H 1 0.625 0.02 . 1 . . . A 15 ALA HB2 . 11536 1 93 . 1 1 15 15 ALA HB3 H 1 0.625 0.02 . 1 . . . A 15 ALA HB3 . 11536 1 94 . 1 1 16 16 ARG H H 1 8.290 0.02 . 1 . . . A 16 ARG H . 11536 1 95 . 1 1 16 16 ARG HA H 1 4.289 0.02 . 1 . . . A 16 ARG HA . 11536 1 96 . 1 1 16 16 ARG HB2 H 1 1.801 0.02 . 2 . . . A 16 ARG HB2 . 11536 1 97 . 1 1 16 16 ARG HB3 H 1 1.736 0.02 . 2 . . . A 16 ARG HB3 . 11536 1 98 . 1 1 16 16 ARG HG2 H 1 1.654 0.02 . 1 . . . A 16 ARG HG2 . 11536 1 99 . 1 1 16 16 ARG HG3 H 1 1.654 0.02 . 1 . . . A 16 ARG HG3 . 11536 1 100 . 1 1 16 16 ARG HD2 H 1 3.194 0.02 . 1 . . . A 16 ARG HD2 . 11536 1 101 . 1 1 16 16 ARG HD3 H 1 3.194 0.02 . 1 . . . A 16 ARG HD3 . 11536 1 102 . 1 1 17 17 ASN H H 1 7.942 0.02 . 1 . . . A 17 ASN H . 11536 1 103 . 1 1 17 17 ASN HA H 1 4.763 0.02 . 1 . . . A 17 ASN HA . 11536 1 104 . 1 1 17 17 ASN HB2 H 1 2.846 0.02 . 2 . . . A 17 ASN HB2 . 11536 1 105 . 1 1 17 17 ASN HB3 H 1 2.611 0.02 . 2 . . . A 17 ASN HB3 . 11536 1 106 . 1 1 17 17 ASN HD21 H 1 6.930 0.02 . 2 . . . A 17 ASN HD21 . 11536 1 107 . 1 1 17 17 ASN HD22 H 1 7.605 0.02 . 2 . . . A 17 ASN HD22 . 11536 1 108 . 1 1 18 18 GLY H H 1 8.717 0.02 . 1 . . . A 18 GLY H . 11536 1 109 . 1 1 18 18 GLY HA2 H 1 5.210 0.02 . 2 . . . A 18 GLY HA2 . 11536 1 110 . 1 1 18 18 GLY HA3 H 1 3.915 0.02 . 2 . . . A 18 GLY HA3 . 11536 1 111 . 1 1 19 19 LYS H H 1 8.740 0.02 . 1 . . . A 19 LYS H . 11536 1 112 . 1 1 19 19 LYS HA H 1 4.672 0.02 . 1 . . . A 19 LYS HA . 11536 1 113 . 1 1 19 19 LYS HB2 H 1 1.878 0.02 . 2 . . . A 19 LYS HB2 . 11536 1 114 . 1 1 19 19 LYS HB3 H 1 1.925 0.02 . 2 . . . A 19 LYS HB3 . 11536 1 115 . 1 1 19 19 LYS HG2 H 1 1.495 0.02 . 2 . . . A 19 LYS HG2 . 11536 1 116 . 1 1 19 19 LYS HG3 H 1 1.410 0.02 . 2 . . . A 19 LYS HG3 . 11536 1 117 . 1 1 19 19 LYS HD2 H 1 1.707 0.02 . 1 . . . A 19 LYS HD2 . 11536 1 118 . 1 1 19 19 LYS HD3 H 1 1.707 0.02 . 1 . . . A 19 LYS HD3 . 11536 1 119 . 1 1 19 19 LYS HE2 H 1 2.917 0.02 . 2 . . . A 19 LYS HE2 . 11536 1 120 . 1 1 19 19 LYS HE3 H 1 2.880 0.02 . 2 . . . A 19 LYS HE3 . 11536 1 121 . 1 1 20 20 CYS H H 1 9.117 0.02 . 1 . . . A 20 CYS H . 11536 1 122 . 1 1 20 20 CYS HA H 1 4.920 0.02 . 1 . . . A 20 CYS HA . 11536 1 123 . 1 1 20 20 CYS HB2 H 1 3.067 0.02 . 2 . . . A 20 CYS HB2 . 11536 1 124 . 1 1 20 20 CYS HB3 H 1 3.171 0.02 . 2 . . . A 20 CYS HB3 . 11536 1 125 . 1 1 21 21 ILE H H 1 8.951 0.02 . 1 . . . A 21 ILE H . 11536 1 126 . 1 1 21 21 ILE HA H 1 4.296 0.02 . 1 . . . A 21 ILE HA . 11536 1 127 . 1 1 21 21 ILE HB H 1 1.552 0.02 . 1 . . . A 21 ILE HB . 11536 1 128 . 1 1 21 21 ILE HG12 H 1 1.406 0.02 . 2 . . . A 21 ILE HG12 . 11536 1 129 . 1 1 21 21 ILE HG13 H 1 1.029 0.02 . 2 . . . A 21 ILE HG13 . 11536 1 130 . 1 1 21 21 ILE HG21 H 1 0.833 0.02 . 1 . . . A 21 ILE HG21 . 11536 1 131 . 1 1 21 21 ILE HG22 H 1 0.833 0.02 . 1 . . . A 21 ILE HG22 . 11536 1 132 . 1 1 21 21 ILE HG23 H 1 0.833 0.02 . 1 . . . A 21 ILE HG23 . 11536 1 133 . 1 1 21 21 ILE HD11 H 1 0.698 0.02 . 1 . . . A 21 ILE HD11 . 11536 1 134 . 1 1 21 21 ILE HD12 H 1 0.698 0.02 . 1 . . . A 21 ILE HD12 . 11536 1 135 . 1 1 21 21 ILE HD13 H 1 0.698 0.02 . 1 . . . A 21 ILE HD13 . 11536 1 136 . 1 1 22 22 ASN H H 1 9.451 0.02 . 1 . . . A 22 ASN H . 11536 1 137 . 1 1 22 22 ASN HA H 1 4.336 0.02 . 1 . . . A 22 ASN HA . 11536 1 138 . 1 1 22 22 ASN HB2 H 1 3.095 0.02 . 2 . . . A 22 ASN HB2 . 11536 1 139 . 1 1 22 22 ASN HB3 H 1 2.864 0.02 . 2 . . . A 22 ASN HB3 . 11536 1 140 . 1 1 23 23 SER H H 1 8.538 0.02 . 1 . . . A 23 SER H . 11536 1 141 . 1 1 23 23 SER HA H 1 4.075 0.02 . 1 . . . A 23 SER HA . 11536 1 142 . 1 1 23 23 SER HB2 H 1 3.880 0.02 . 1 . . . A 23 SER HB2 . 11536 1 143 . 1 1 23 23 SER HB3 H 1 3.880 0.02 . 1 . . . A 23 SER HB3 . 11536 1 144 . 1 1 24 24 ASN H H 1 7.848 0.02 . 1 . . . A 24 ASN H . 11536 1 145 . 1 1 24 24 ASN HA H 1 4.944 0.02 . 1 . . . A 24 ASN HA . 11536 1 146 . 1 1 24 24 ASN HB2 H 1 2.666 0.02 . 2 . . . A 24 ASN HB2 . 11536 1 147 . 1 1 24 24 ASN HB3 H 1 2.617 0.02 . 2 . . . A 24 ASN HB3 . 11536 1 148 . 1 1 24 24 ASN HD21 H 1 6.954 0.02 . 2 . . . A 24 ASN HD21 . 11536 1 149 . 1 1 24 24 ASN HD22 H 1 7.462 0.02 . 2 . . . A 24 ASN HD22 . 11536 1 150 . 1 1 25 25 CYS H H 1 8.963 0.02 . 1 . . . A 25 CYS H . 11536 1 151 . 1 1 25 25 CYS HA H 1 5.118 0.02 . 1 . . . A 25 CYS HA . 11536 1 152 . 1 1 25 25 CYS HB2 H 1 2.488 0.02 . 2 . . . A 25 CYS HB2 . 11536 1 153 . 1 1 25 25 CYS HB3 H 1 2.621 0.02 . 2 . . . A 25 CYS HB3 . 11536 1 154 . 1 1 26 26 HIS H H 1 9.408 0.02 . 1 . . . A 26 HIS H . 11536 1 155 . 1 1 26 26 HIS HA H 1 4.733 0.02 . 1 . . . A 26 HIS HA . 11536 1 156 . 1 1 26 26 HIS HB2 H 1 3.066 0.02 . 2 . . . A 26 HIS HB2 . 11536 1 157 . 1 1 26 26 HIS HB3 H 1 3.165 0.02 . 2 . . . A 26 HIS HB3 . 11536 1 158 . 1 1 27 27 CYS H H 1 8.670 0.02 . 1 . . . A 27 CYS H . 11536 1 159 . 1 1 27 27 CYS HA H 1 5.287 0.02 . 1 . . . A 27 CYS HA . 11536 1 160 . 1 1 27 27 CYS HB2 H 1 2.601 0.02 . 2 . . . A 27 CYS HB2 . 11536 1 161 . 1 1 27 27 CYS HB3 H 1 2.514 0.02 . 2 . . . A 27 CYS HB3 . 11536 1 162 . 1 1 28 28 TYR H H 1 8.172 0.02 . 1 . . . A 28 TYR H . 11536 1 163 . 1 1 28 28 TYR HA H 1 4.798 0.02 . 1 . . . A 28 TYR HA . 11536 1 164 . 1 1 28 28 TYR HB2 H 1 3.171 0.02 . 2 . . . A 28 TYR HB2 . 11536 1 165 . 1 1 28 28 TYR HB3 H 1 2.508 0.02 . 2 . . . A 28 TYR HB3 . 11536 1 166 . 1 1 28 28 TYR HD1 H 1 6.992 0.02 . 3 . . . A 28 TYR HD1 . 11536 1 167 . 1 1 28 28 TYR HD2 H 1 6.992 0.02 . 3 . . . A 28 TYR HD2 . 11536 1 168 . 1 1 28 28 TYR HE1 H 1 6.694 0.02 . 3 . . . A 28 TYR HE1 . 11536 1 169 . 1 1 28 28 TYR HE2 H 1 6.694 0.02 . 3 . . . A 28 TYR HE2 . 11536 1 170 . 1 1 29 29 TYR H H 1 8.844 0.02 . 1 . . . A 29 TYR H . 11536 1 171 . 1 1 29 29 TYR HA H 1 4.235 0.02 . 1 . . . A 29 TYR HA . 11536 1 172 . 1 1 29 29 TYR HB2 H 1 2.814 0.02 . 2 . . . A 29 TYR HB2 . 11536 1 173 . 1 1 29 29 TYR HB3 H 1 3.273 0.02 . 2 . . . A 29 TYR HB3 . 11536 1 174 . 1 1 29 29 TYR HD1 H 1 6.659 0.02 . 3 . . . A 29 TYR HD1 . 11536 1 175 . 1 1 29 29 TYR HD2 H 1 6.659 0.02 . 3 . . . A 29 TYR HD2 . 11536 1 176 . 1 1 29 29 TYR HE1 H 1 7.159 0.02 . 3 . . . A 29 TYR HE1 . 11536 1 177 . 1 1 29 29 TYR HE2 H 1 7.159 0.02 . 3 . . . A 29 TYR HE2 . 11536 1 stop_ save_