data_19810 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19810 _Entry.Title ; Solution structure of BmKTX-D19K ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-21 _Entry.Accession_date 2014-02-21 _Entry.Last_release_date 2015-02-23 _Entry.Original_release_date 2015-02-23 _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 Jing Hong . . . 19810 2 Donghai Lin . . . 19810 3 Zongyun Chen . . . 19810 4 Yingliang Wu . . . 19810 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' . 19810 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 19810 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19810 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 246 19810 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 . . 2015-02-23 . original BMRB . 19810 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MLA 'BMRB Entry Tracking System' 19810 stop_ save_ ############### # Citations # ############### save_citation_1 _Citation.Sf_category citations _Citation.Sf_framecode citation_1 _Citation.Entry_ID 19810 _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 BmKTX-D19K' _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 Jing Hong . . . 19810 1 2 Donghai Lin . . . 19810 1 3 Zongyun Chen . . . 19810 1 4 Yingliang Wu . . . 19810 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19810 _Assembly.ID 1 _Assembly.Name BmKTX-D19K _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 BmKTX-D19K 1 $entity A . yes native no no . . . 19810 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 7 7 SG . 1 . 1 CYS 27 27 SG . . . . . . . . . . 19810 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 19810 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 19810 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19810 _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 ; VGINVKCKHSGQCLKPCKKA GMRFGKCINGKCDCTPK ; _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 37 _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 3991.932 _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 BMRB 19813 . entity . . . . . 100.00 37 97.30 97.30 1.56e-15 . . . . 19810 1 2 no PDB 1BKT . "Bmktx Toxin From Scorpion Buthus Martensii Karsch, Nmr, 25 Structures" . . . . . 100.00 38 97.30 97.30 1.58e-15 . . . . 19810 1 3 no PDB 2MLA . "Solution Structure Of Bmktx-d19k" . . . . . 100.00 37 100.00 100.00 4.66e-16 . . . . 19810 1 4 no PDB 2MLD . "Solution Structure Of Bmktx-d19k/k6d" . . . . . 100.00 37 97.30 97.30 1.56e-15 . . . . 19810 1 5 no GB AAD47376 . "KT neurotoxin precursor [Mesobuthus martensii]" . . . . . 100.00 60 97.30 97.30 4.99e-16 . . . . 19810 1 6 no GB AAF63970 . "neurotoxin KTX precursor [Mesobuthus martensii]" . . . . . 100.00 60 97.30 97.30 7.58e-16 . . . . 19810 1 7 no SP C0HJQ6 . "RecName: Full=Potassium channel toxin alpha-KTx 3.19; AltName: Full=Toxin MeKTx13-3" . . . . . 100.00 37 97.30 97.30 1.56e-15 . . . . 19810 1 8 no SP Q9NII7 . "RecName: Full=Potassium channel toxin alpha-KTx 3.6; AltName: Full=BmKTX; AltName: Full=Kaliotoxin; Flags: Precursor" . . . . . 100.00 60 97.30 97.30 7.58e-16 . . . . 19810 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 . 19810 1 2 . GLY . 19810 1 3 . ILE . 19810 1 4 . ASN . 19810 1 5 . VAL . 19810 1 6 . LYS . 19810 1 7 . CYS . 19810 1 8 . LYS . 19810 1 9 . HIS . 19810 1 10 . SER . 19810 1 11 . GLY . 19810 1 12 . GLN . 19810 1 13 . CYS . 19810 1 14 . LEU . 19810 1 15 . LYS . 19810 1 16 . PRO . 19810 1 17 . CYS . 19810 1 18 . LYS . 19810 1 19 . LYS . 19810 1 20 . ALA . 19810 1 21 . GLY . 19810 1 22 . MET . 19810 1 23 . ARG . 19810 1 24 . PHE . 19810 1 25 . GLY . 19810 1 26 . LYS . 19810 1 27 . CYS . 19810 1 28 . ILE . 19810 1 29 . ASN . 19810 1 30 . GLY . 19810 1 31 . LYS . 19810 1 32 . CYS . 19810 1 33 . ASP . 19810 1 34 . CYS . 19810 1 35 . THR . 19810 1 36 . PRO . 19810 1 37 . LYS . 19810 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 19810 1 . GLY 2 2 19810 1 . ILE 3 3 19810 1 . ASN 4 4 19810 1 . VAL 5 5 19810 1 . LYS 6 6 19810 1 . CYS 7 7 19810 1 . LYS 8 8 19810 1 . HIS 9 9 19810 1 . SER 10 10 19810 1 . GLY 11 11 19810 1 . GLN 12 12 19810 1 . CYS 13 13 19810 1 . LEU 14 14 19810 1 . LYS 15 15 19810 1 . PRO 16 16 19810 1 . CYS 17 17 19810 1 . LYS 18 18 19810 1 . LYS 19 19 19810 1 . ALA 20 20 19810 1 . GLY 21 21 19810 1 . MET 22 22 19810 1 . ARG 23 23 19810 1 . PHE 24 24 19810 1 . GLY 25 25 19810 1 . LYS 26 26 19810 1 . CYS 27 27 19810 1 . ILE 28 28 19810 1 . ASN 29 29 19810 1 . GLY 30 30 19810 1 . LYS 31 31 19810 1 . CYS 32 32 19810 1 . ASP 33 33 19810 1 . CYS 34 34 19810 1 . THR 35 35 19810 1 . PRO 36 36 19810 1 . LYS 37 37 19810 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 19810 _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 . . organism . scorpion scorpion . . . . . . . . . . . . . . . . . . . . . . . . . . . 19810 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 19810 _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' . . . Escherichia coli . . . . . . . . . . . . . . . . pGEX-6p-1 . . . . . . 19810 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19810 _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 . . 2 . . mM . . . . 19810 1 2 D2O 'natural abundance' . . . . . . 10 . . % . . . . 19810 1 3 'sodium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 19810 1 4 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19810 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 19810 _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 'ionic strength' 0.025 . M 19810 1 pH 4.5 . pH 19810 1 pressure 1 . atm 19810 1 temperature 298 . K 19810 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19810 _Software.ID 1 _Software.Name ARIA _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Linge, O'Donoghue and Nilges' . . 19810 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19810 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19810 _Software.ID 2 _Software.Name CNS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Brunger, Adams, Clore, Gros, Nilges and Read' . . 19810 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19810 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19810 _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 . . 19810 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19810 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19810 _Software.ID 4 _Software.Name ProcheckNMR _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Laskowski and MacArthur' . . 19810 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'quality check' 19810 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 19810 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model AMX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 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 19810 _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 AMX . 600 . . . 19810 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 19810 _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 NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19810 1 2 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19810 1 3 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19810 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 19810 _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 . . . . . . . . . 19810 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 19810 _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 NOESY' . . . 19810 1 2 '2D 1H-1H TOCSY' . . . 19810 1 3 '2D 1H-1H COSY' . . . 19810 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 3.643 0.003 . 1 . . . A 1 VAL HA . 19810 1 2 . 1 1 1 1 VAL HB H 1 1.990 0.004 . 1 . . . A 1 VAL HB . 19810 1 3 . 1 1 1 1 VAL HG11 H 1 1.058 0.002 . 1 . . . A 1 VAL HG11 . 19810 1 4 . 1 1 1 1 VAL HG12 H 1 1.058 0.002 . 1 . . . A 1 VAL HG12 . 19810 1 5 . 1 1 1 1 VAL HG13 H 1 1.058 0.002 . 1 . . . A 1 VAL HG13 . 19810 1 6 . 1 1 1 1 VAL HG21 H 1 0.902 0.002 . 1 . . . A 1 VAL HG21 . 19810 1 7 . 1 1 1 1 VAL HG22 H 1 0.902 0.002 . 1 . . . A 1 VAL HG22 . 19810 1 8 . 1 1 1 1 VAL HG23 H 1 0.902 0.002 . 1 . . . A 1 VAL HG23 . 19810 1 9 . 1 1 2 2 GLY H H 1 9.115 0.004 . 1 . . . A 2 GLY H . 19810 1 10 . 1 1 2 2 GLY HA2 H 1 4.594 0.009 . 2 . . . A 2 GLY HA2 . 19810 1 11 . 1 1 2 2 GLY HA3 H 1 3.796 0.002 . 2 . . . A 2 GLY HA3 . 19810 1 12 . 1 1 3 3 ILE H H 1 8.105 0.006 . 1 . . . A 3 ILE H . 19810 1 13 . 1 1 3 3 ILE HA H 1 4.668 0.001 . 1 . . . A 3 ILE HA . 19810 1 14 . 1 1 3 3 ILE HB H 1 1.933 0.001 . 1 . . . A 3 ILE HB . 19810 1 15 . 1 1 3 3 ILE HG12 H 1 1.027 0.002 . 2 . . . A 3 ILE HG12 . 19810 1 16 . 1 1 3 3 ILE HG13 H 1 0.991 0.001 . 2 . . . A 3 ILE HG13 . 19810 1 17 . 1 1 3 3 ILE HG21 H 1 0.759 0.001 . 1 . . . A 3 ILE HG21 . 19810 1 18 . 1 1 3 3 ILE HG22 H 1 0.759 0.001 . 1 . . . A 3 ILE HG22 . 19810 1 19 . 1 1 3 3 ILE HG23 H 1 0.759 0.001 . 1 . . . A 3 ILE HG23 . 19810 1 20 . 1 1 3 3 ILE HD11 H 1 0.599 0.001 . 1 . . . A 3 ILE HD11 . 19810 1 21 . 1 1 3 3 ILE HD12 H 1 0.599 0.001 . 1 . . . A 3 ILE HD12 . 19810 1 22 . 1 1 3 3 ILE HD13 H 1 0.599 0.001 . 1 . . . A 3 ILE HD13 . 19810 1 23 . 1 1 4 4 ASN H H 1 8.843 0.001 . 1 . . . A 4 ASN H . 19810 1 24 . 1 1 4 4 ASN HA H 1 4.683 0.002 . 1 . . . A 4 ASN HA . 19810 1 25 . 1 1 4 4 ASN HB2 H 1 2.955 0.003 . 2 . . . A 4 ASN HB2 . 19810 1 26 . 1 1 4 4 ASN HB3 H 1 2.605 0.001 . 2 . . . A 4 ASN HB3 . 19810 1 27 . 1 1 4 4 ASN HD21 H 1 7.618 0.003 . 2 . . . A 4 ASN HD21 . 19810 1 28 . 1 1 4 4 ASN HD22 H 1 6.889 0.002 . 2 . . . A 4 ASN HD22 . 19810 1 29 . 1 1 5 5 VAL H H 1 7.632 0.006 . 1 . . . A 5 VAL H . 19810 1 30 . 1 1 5 5 VAL HA H 1 4.122 0.003 . 1 . . . A 5 VAL HA . 19810 1 31 . 1 1 5 5 VAL HB H 1 1.282 0.003 . 1 . . . A 5 VAL HB . 19810 1 32 . 1 1 5 5 VAL HG11 H 1 0.903 0.001 . 1 . . . A 5 VAL HG11 . 19810 1 33 . 1 1 5 5 VAL HG12 H 1 0.903 0.001 . 1 . . . A 5 VAL HG12 . 19810 1 34 . 1 1 5 5 VAL HG13 H 1 0.903 0.001 . 1 . . . A 5 VAL HG13 . 19810 1 35 . 1 1 5 5 VAL HG21 H 1 0.833 0.002 . 1 . . . A 5 VAL HG21 . 19810 1 36 . 1 1 5 5 VAL HG22 H 1 0.833 0.002 . 1 . . . A 5 VAL HG22 . 19810 1 37 . 1 1 5 5 VAL HG23 H 1 0.833 0.002 . 1 . . . A 5 VAL HG23 . 19810 1 38 . 1 1 6 6 LYS H H 1 8.497 0.001 . 1 . . . A 6 LYS H . 19810 1 39 . 1 1 6 6 LYS HA H 1 4.771 0.009 . 1 . . . A 6 LYS HA . 19810 1 40 . 1 1 6 6 LYS HB2 H 1 1.818 0.004 . 2 . . . A 6 LYS HB2 . 19810 1 41 . 1 1 6 6 LYS HB3 H 1 1.684 0.001 . 2 . . . A 6 LYS HB3 . 19810 1 42 . 1 1 6 6 LYS HG2 H 1 1.382 0.004 . 1 . . . A 6 LYS HG2 . 19810 1 43 . 1 1 6 6 LYS HG3 H 1 1.382 0.004 . 1 . . . A 6 LYS HG3 . 19810 1 44 . 1 1 6 6 LYS HD2 H 1 1.529 0.001 . 1 . . . A 6 LYS HD2 . 19810 1 45 . 1 1 6 6 LYS HD3 H 1 1.529 0.001 . 1 . . . A 6 LYS HD3 . 19810 1 46 . 1 1 6 6 LYS HE2 H 1 2.963 0.002 . 1 . . . A 6 LYS HE2 . 19810 1 47 . 1 1 6 6 LYS HE3 H 1 2.963 0.002 . 1 . . . A 6 LYS HE3 . 19810 1 48 . 1 1 7 7 CYS H H 1 8.063 0.008 . 1 . . . A 7 CYS H . 19810 1 49 . 1 1 7 7 CYS HA H 1 4.608 0.002 . 1 . . . A 7 CYS HA . 19810 1 50 . 1 1 7 7 CYS HB2 H 1 2.957 0.002 . 2 . . . A 7 CYS HB2 . 19810 1 51 . 1 1 7 7 CYS HB3 H 1 2.702 0.001 . 2 . . . A 7 CYS HB3 . 19810 1 52 . 1 1 8 8 LYS H H 1 8.962 0.008 . 1 . . . A 8 LYS H . 19810 1 53 . 1 1 8 8 LYS HA H 1 4.332 0.003 . 1 . . . A 8 LYS HA . 19810 1 54 . 1 1 8 8 LYS HB2 H 1 1.561 0.003 . 2 . . . A 8 LYS HB2 . 19810 1 55 . 1 1 8 8 LYS HB3 H 1 1.513 0.004 . 2 . . . A 8 LYS HB3 . 19810 1 56 . 1 1 8 8 LYS HG2 H 1 1.330 0.001 . 2 . . . A 8 LYS HG2 . 19810 1 57 . 1 1 8 8 LYS HG3 H 1 1.247 0.004 . 2 . . . A 8 LYS HG3 . 19810 1 58 . 1 1 8 8 LYS HD2 H 1 1.634 0.002 . 1 . . . A 8 LYS HD2 . 19810 1 59 . 1 1 8 8 LYS HD3 H 1 1.634 0.002 . 1 . . . A 8 LYS HD3 . 19810 1 60 . 1 1 8 8 LYS HE2 H 1 2.931 0.001 . 1 . . . A 8 LYS HE2 . 19810 1 61 . 1 1 8 8 LYS HE3 H 1 2.931 0.001 . 1 . . . A 8 LYS HE3 . 19810 1 62 . 1 1 9 9 HIS H H 1 8.069 0.007 . 1 . . . A 9 HIS H . 19810 1 63 . 1 1 9 9 HIS HA H 1 5.086 0.001 . 1 . . . A 9 HIS HA . 19810 1 64 . 1 1 9 9 HIS HB2 H 1 3.529 0.002 . 2 . . . A 9 HIS HB2 . 19810 1 65 . 1 1 9 9 HIS HB3 H 1 3.022 0.001 . 2 . . . A 9 HIS HB3 . 19810 1 66 . 1 1 9 9 HIS HD1 H 1 8.444 0.001 . 1 . . . A 9 HIS HD2 . 19810 1 67 . 1 1 9 9 HIS HE1 H 1 7.133 0.002 . 1 . . . A 9 HIS HE1 . 19810 1 68 . 1 1 10 10 SER H H 1 9.947 0.006 . 1 . . . A 10 SER H . 19810 1 69 . 1 1 10 10 SER HA H 1 4.790 0.002 . 1 . . . A 10 SER HA . 19810 1 70 . 1 1 10 10 SER HB2 H 1 4.118 0.001 . 2 . . . A 10 SER HB2 . 19810 1 71 . 1 1 10 10 SER HB3 H 1 3.961 0.002 . 2 . . . A 10 SER HB3 . 19810 1 72 . 1 1 11 11 GLY HA2 H 1 4.003 0.003 . 2 . . . A 11 GLY HA2 . 19810 1 73 . 1 1 11 11 GLY HA3 H 1 3.893 0.004 . 2 . . . A 11 GLY HA3 . 19810 1 74 . 1 1 12 12 GLN H H 1 7.448 0.002 . 1 . . . A 12 GLN H . 19810 1 75 . 1 1 12 12 GLN HA H 1 4.234 0.004 . 1 . . . A 12 GLN HA . 19810 1 76 . 1 1 12 12 GLN HB2 H 1 2.369 0.004 . 2 . . . A 12 GLN HB2 . 19810 1 77 . 1 1 12 12 GLN HB3 H 1 2.207 0.003 . 2 . . . A 12 GLN HB3 . 19810 1 78 . 1 1 12 12 GLN HG2 H 1 2.502 0.001 . 1 . . . A 12 GLN HG2 . 19810 1 79 . 1 1 12 12 GLN HG3 H 1 2.502 0.001 . 1 . . . A 12 GLN HG3 . 19810 1 80 . 1 1 12 12 GLN HE21 H 1 7.797 0.001 . 2 . . . A 12 GLN HE21 . 19810 1 81 . 1 1 12 12 GLN HE22 H 1 7.049 0.001 . 2 . . . A 12 GLN HE22 . 19810 1 82 . 1 1 13 13 CYS H H 1 8.045 0.005 . 1 . . . A 13 CYS H . 19810 1 83 . 1 1 13 13 CYS HA H 1 4.707 0.001 . 1 . . . A 13 CYS HA . 19810 1 84 . 1 1 13 13 CYS HB2 H 1 3.046 0.001 . 2 . . . A 13 CYS HB2 . 19810 1 85 . 1 1 13 13 CYS HB3 H 1 2.592 0.001 . 2 . . . A 13 CYS HB3 . 19810 1 86 . 1 1 14 14 LEU H H 1 7.068 0.005 . 1 . . . A 14 LEU H . 19810 1 87 . 1 1 14 14 LEU HA H 1 4.139 0.004 . 1 . . . A 14 LEU HA . 19810 1 88 . 1 1 14 14 LEU HB2 H 1 1.808 0.003 . 2 . . . A 14 LEU HB2 . 19810 1 89 . 1 1 14 14 LEU HB3 H 1 1.686 0.001 . 2 . . . A 14 LEU HB3 . 19810 1 90 . 1 1 14 14 LEU HD11 H 1 1.010 0.001 . 1 . . . A 14 LEU HD11 . 19810 1 91 . 1 1 14 14 LEU HD12 H 1 1.010 0.001 . 1 . . . A 14 LEU HD12 . 19810 1 92 . 1 1 14 14 LEU HD13 H 1 1.010 0.001 . 1 . . . A 14 LEU HD13 . 19810 1 93 . 1 1 14 14 LEU HD21 H 1 0.874 0.001 . 1 . . . A 14 LEU HD21 . 19810 1 94 . 1 1 14 14 LEU HD22 H 1 0.874 0.001 . 1 . . . A 14 LEU HD22 . 19810 1 95 . 1 1 14 14 LEU HD23 H 1 0.874 0.001 . 1 . . . A 14 LEU HD23 . 19810 1 96 . 1 1 15 15 LYS H H 1 9.046 0.001 . 1 . . . A 15 LYS H . 19810 1 97 . 1 1 15 15 LYS HA H 1 4.206 0.001 . 1 . . . A 15 LYS HA . 19810 1 98 . 1 1 15 15 LYS HB2 H 1 1.885 0.005 . 2 . . . A 15 LYS HB2 . 19810 1 99 . 1 1 15 15 LYS HB3 H 1 1.855 0.002 . 2 . . . A 15 LYS HB3 . 19810 1 100 . 1 1 15 15 LYS HG2 H 1 1.369 0.003 . 2 . . . A 15 LYS HG2 . 19810 1 101 . 1 1 15 15 LYS HG3 H 1 1.544 0.001 . 2 . . . A 15 LYS HG3 . 19810 1 102 . 1 1 15 15 LYS HD2 H 1 1.702 0.001 . 1 . . . A 15 LYS HD2 . 19810 1 103 . 1 1 15 15 LYS HD3 H 1 1.702 0.001 . 1 . . . A 15 LYS HD3 . 19810 1 104 . 1 1 15 15 LYS HE2 H 1 2.974 0.001 . 1 . . . A 15 LYS HE2 . 19810 1 105 . 1 1 15 15 LYS HE3 H 1 2.974 0.001 . 1 . . . A 15 LYS HE3 . 19810 1 106 . 1 1 16 16 PRO HA H 1 4.199 0.001 . 1 . . . A 16 PRO HA . 19810 1 107 . 1 1 16 16 PRO HB2 H 1 1.668 0.001 . 1 . . . A 16 PRO HB2 . 19810 1 108 . 1 1 16 16 PRO HB3 H 1 1.668 0.005 . 1 . . . A 16 PRO HB3 . 19810 1 109 . 1 1 16 16 PRO HG2 H 1 2.287 0.003 . 2 . . . A 16 PRO HG2 . 19810 1 110 . 1 1 16 16 PRO HG3 H 1 2.072 0.001 . 2 . . . A 16 PRO HG3 . 19810 1 111 . 1 1 16 16 PRO HD2 H 1 3.623 0.004 . 2 . . . A 16 PRO HD2 . 19810 1 112 . 1 1 16 16 PRO HD3 H 1 3.535 0.001 . 2 . . . A 16 PRO HD3 . 19810 1 113 . 1 1 17 17 CYS H H 1 7.954 0.003 . 1 . . . A 17 CYS H . 19810 1 114 . 1 1 17 17 CYS HA H 1 4.412 0.001 . 1 . . . A 17 CYS HA . 19810 1 115 . 1 1 17 17 CYS HB2 H 1 3.048 0.001 . 2 . . . A 17 CYS HB2 . 19810 1 116 . 1 1 17 17 CYS HB3 H 1 2.295 0.005 . 2 . . . A 17 CYS HB3 . 19810 1 117 . 1 1 18 18 LYS H H 1 7.828 0.001 . 1 . . . A 18 LYS H . 19810 1 118 . 1 1 18 18 LYS HA H 1 4.266 0.001 . 1 . . . A 18 LYS HA . 19810 1 119 . 1 1 18 18 LYS HB2 H 1 1.931 0.005 . 2 . . . A 18 LYS HB2 . 19810 1 120 . 1 1 18 18 LYS HB3 H 1 1.884 0.001 . 2 . . . A 18 LYS HB3 . 19810 1 121 . 1 1 18 18 LYS HG2 H 1 1.537 0.004 . 2 . . . A 18 LYS HG2 . 19810 1 122 . 1 1 18 18 LYS HG3 H 1 1.390 0.001 . 2 . . . A 18 LYS HG3 . 19810 1 123 . 1 1 18 18 LYS HD2 H 1 1.655 0.004 . 1 . . . A 18 LYS HD2 . 19810 1 124 . 1 1 18 18 LYS HD3 H 1 1.655 0.004 . 1 . . . A 18 LYS HD3 . 19810 1 125 . 1 1 18 18 LYS HE2 H 1 2.946 0.001 . 1 . . . A 18 LYS HE2 . 19810 1 126 . 1 1 18 18 LYS HE3 H 1 2.946 0.001 . 1 . . . A 18 LYS HE3 . 19810 1 127 . 1 1 19 19 LYS H H 1 8.499 0.001 . 1 . . . A 19 LYS H . 19810 1 128 . 1 1 19 19 LYS HA H 1 4.021 0.002 . 1 . . . A 19 LYS HA . 19810 1 129 . 1 1 19 19 LYS HB2 H 1 1.897 0.004 . 2 . . . A 19 LYS HB2 . 19810 1 130 . 1 1 19 19 LYS HB3 H 1 1.828 0.003 . 2 . . . A 19 LYS HB3 . 19810 1 131 . 1 1 19 19 LYS HG2 H 1 1.526 0.003 . 2 . . . A 19 LYS HG2 . 19810 1 132 . 1 1 19 19 LYS HG3 H 1 1.444 0.003 . 2 . . . A 19 LYS HG3 . 19810 1 133 . 1 1 19 19 LYS HD2 H 1 1.639 0.001 . 1 . . . A 19 LYS HD2 . 19810 1 134 . 1 1 19 19 LYS HD3 H 1 1.639 0.001 . 1 . . . A 19 LYS HD3 . 19810 1 135 . 1 1 19 19 LYS HE2 H 1 2.937 0.001 . 1 . . . A 19 LYS HE2 . 19810 1 136 . 1 1 19 19 LYS HE3 H 1 2.937 0.001 . 1 . . . A 19 LYS HE3 . 19810 1 137 . 1 1 20 20 ALA H H 1 7.339 0.003 . 1 . . . A 20 ALA H . 19810 1 138 . 1 1 20 20 ALA HA H 1 4.403 0.004 . 1 . . . A 20 ALA HA . 19810 1 139 . 1 1 20 20 ALA HB1 H 1 1.477 0.001 . 1 . . . A 20 ALA HB1 . 19810 1 140 . 1 1 20 20 ALA HB2 H 1 1.477 0.001 . 1 . . . A 20 ALA HB2 . 19810 1 141 . 1 1 20 20 ALA HB3 H 1 1.477 0.001 . 1 . . . A 20 ALA HB3 . 19810 1 142 . 1 1 21 21 GLY H H 1 7.925 0.001 . 1 . . . A 21 GLY H . 19810 1 143 . 1 1 21 21 GLY HA2 H 1 4.125 0.005 . 2 . . . A 21 GLY HA2 . 19810 1 144 . 1 1 21 21 GLY HA3 H 1 3.813 0.011 . 2 . . . A 21 GLY HA3 . 19810 1 145 . 1 1 22 22 MET H H 1 8.058 0.007 . 1 . . . A 22 MET H . 19810 1 146 . 1 1 22 22 MET HA H 1 4.525 0.002 . 1 . . . A 22 MET HA . 19810 1 147 . 1 1 22 22 MET HB2 H 1 2.066 0.001 . 2 . . . A 22 MET HB2 . 19810 1 148 . 1 1 22 22 MET HB3 H 1 1.678 0.004 . 2 . . . A 22 MET HB3 . 19810 1 149 . 1 1 22 22 MET HG2 H 1 2.436 0.002 . 2 . . . A 22 MET HG2 . 19810 1 150 . 1 1 22 22 MET HG3 H 1 2.240 0.003 . 2 . . . A 22 MET HG3 . 19810 1 151 . 1 1 23 23 ARG H H 1 8.488 0.003 . 1 . . . A 23 ARG H . 19810 1 152 . 1 1 23 23 ARG HA H 1 4.432 0.001 . 1 . . . A 23 ARG HA . 19810 1 153 . 1 1 23 23 ARG HB2 H 1 1.281 0.002 . 2 . . . A 23 ARG HB2 . 19810 1 154 . 1 1 23 23 ARG HB3 H 1 1.214 0.002 . 2 . . . A 23 ARG HB3 . 19810 1 155 . 1 1 23 23 ARG HG2 H 1 1.139 0.006 . 2 . . . A 23 ARG HG2 . 19810 1 156 . 1 1 23 23 ARG HG3 H 1 0.973 0.002 . 2 . . . A 23 ARG HG3 . 19810 1 157 . 1 1 23 23 ARG HD2 H 1 2.788 0.001 . 2 . . . A 23 ARG HD2 . 19810 1 158 . 1 1 23 23 ARG HD3 H 1 2.738 0.001 . 2 . . . A 23 ARG HD3 . 19810 1 159 . 1 1 23 23 ARG HH21 H 1 6.810 0.001 . 1 . . . A 23 ARG HH21 . 19810 1 160 . 1 1 23 23 ARG HH22 H 1 6.810 0.001 . 1 . . . A 23 ARG HH22 . 19810 1 161 . 1 1 24 24 PHE H H 1 8.165 0.002 . 1 . . . A 24 PHE H . 19810 1 162 . 1 1 24 24 PHE HA H 1 4.326 0.003 . 1 . . . A 24 PHE HA . 19810 1 163 . 1 1 24 24 PHE HB2 H 1 3.270 0.001 . 2 . . . A 24 PHE HB2 . 19810 1 164 . 1 1 24 24 PHE HB3 H 1 3.154 0.001 . 2 . . . A 24 PHE HB3 . 19810 1 165 . 1 1 24 24 PHE HE1 H 1 7.156 0.006 . 3 . . . A 24 PHE HE1 . 19810 1 166 . 1 1 24 24 PHE HE2 H 1 7.314 0.003 . 3 . . . A 24 PHE HE2 . 19810 1 167 . 1 1 25 25 GLY H H 1 8.050 0.001 . 1 . . . A 25 GLY H . 19810 1 168 . 1 1 25 25 GLY HA2 H 1 3.901 0.003 . 1 . . . A 25 GLY HA2 . 19810 1 169 . 1 1 26 26 LYS H H 1 8.989 0.002 . 1 . . . A 26 LYS H . 19810 1 170 . 1 1 26 26 LYS HA H 1 4.590 0.001 . 1 . . . A 26 LYS HA . 19810 1 171 . 1 1 26 26 LYS HB2 H 1 1.722 0.001 . 1 . . . A 26 LYS HB2 . 19810 1 172 . 1 1 26 26 LYS HB3 H 1 1.722 0.001 . 1 . . . A 26 LYS HB3 . 19810 1 173 . 1 1 26 26 LYS HG2 H 1 1.376 0.004 . 2 . . . A 26 LYS HG2 . 19810 1 174 . 1 1 26 26 LYS HG3 H 1 1.344 0.005 . 2 . . . A 26 LYS HG3 . 19810 1 175 . 1 1 26 26 LYS HD2 H 1 1.664 0.001 . 1 . . . A 26 LYS HD2 . 19810 1 176 . 1 1 26 26 LYS HD3 H 1 1.664 0.001 . 1 . . . A 26 LYS HD3 . 19810 1 177 . 1 1 26 26 LYS HE2 H 1 2.918 0.002 . 1 . . . A 26 LYS HE2 . 19810 1 178 . 1 1 26 26 LYS HE3 H 1 2.918 0.002 . 1 . . . A 26 LYS HE3 . 19810 1 179 . 1 1 27 27 CYS H H 1 8.765 0.005 . 1 . . . A 27 CYS H . 19810 1 180 . 1 1 27 27 CYS HA H 1 4.760 0.002 . 1 . . . A 27 CYS HA . 19810 1 181 . 1 1 27 27 CYS HB2 H 1 2.856 0.006 . 2 . . . A 27 CYS HB2 . 19810 1 182 . 1 1 27 27 CYS HB3 H 1 2.243 0.001 . 2 . . . A 27 CYS HB3 . 19810 1 183 . 1 1 28 28 ILE H H 1 8.835 0.007 . 1 . . . A 28 ILE H . 19810 1 184 . 1 1 28 28 ILE HA H 1 4.305 0.003 . 1 . . . A 28 ILE HA . 19810 1 185 . 1 1 28 28 ILE HB H 1 1.742 0.003 . 1 . . . A 28 ILE HB . 19810 1 186 . 1 1 28 28 ILE HG12 H 1 1.387 0.002 . 2 . . . A 28 ILE HG12 . 19810 1 187 . 1 1 28 28 ILE HG13 H 1 0.972 0.003 . 2 . . . A 28 ILE HG13 . 19810 1 188 . 1 1 28 28 ILE HG21 H 1 0.824 0.002 . 1 . . . A 28 ILE HG21 . 19810 1 189 . 1 1 28 28 ILE HG22 H 1 0.824 0.002 . 1 . . . A 28 ILE HG22 . 19810 1 190 . 1 1 28 28 ILE HG23 H 1 0.824 0.002 . 1 . . . A 28 ILE HG23 . 19810 1 191 . 1 1 28 28 ILE HD11 H 1 0.757 0.002 . 1 . . . A 28 ILE HD11 . 19810 1 192 . 1 1 28 28 ILE HD12 H 1 0.757 0.002 . 1 . . . A 28 ILE HD12 . 19810 1 193 . 1 1 28 28 ILE HD13 H 1 0.757 0.002 . 1 . . . A 28 ILE HD13 . 19810 1 194 . 1 1 29 29 ASN H H 1 9.418 0.002 . 1 . . . A 29 ASN H . 19810 1 195 . 1 1 29 29 ASN HA H 1 4.313 0.001 . 1 . . . A 29 ASN HA . 19810 1 196 . 1 1 29 29 ASN HB2 H 1 3.036 0.001 . 2 . . . A 29 ASN HB2 . 19810 1 197 . 1 1 29 29 ASN HB3 H 1 2.737 0.003 . 2 . . . A 29 ASN HB3 . 19810 1 198 . 1 1 29 29 ASN HD21 H 1 7.641 0.003 . 2 . . . A 29 ASN HD21 . 19810 1 199 . 1 1 29 29 ASN HD22 H 1 6.897 0.002 . 2 . . . A 29 ASN HD22 . 19810 1 200 . 1 1 30 30 GLY H H 1 8.207 0.001 . 1 . . . A 30 GLY H . 19810 1 201 . 1 1 30 30 GLY HA2 H 1 4.030 0.001 . 1 . . . A 30 GLY HA2 . 19810 1 202 . 1 1 31 31 LYS H H 1 7.713 0.006 . 1 . . . A 31 LYS H . 19810 1 203 . 1 1 31 31 LYS HA H 1 5.285 0.001 . 1 . . . A 31 LYS HA . 19810 1 204 . 1 1 31 31 LYS HB2 H 1 1.933 0.004 . 2 . . . A 31 LYS HB2 . 19810 1 205 . 1 1 31 31 LYS HB3 H 1 1.730 0.004 . 2 . . . A 31 LYS HB3 . 19810 1 206 . 1 1 31 31 LYS HG2 H 1 1.524 0.002 . 2 . . . A 31 LYS HG2 . 19810 1 207 . 1 1 31 31 LYS HG3 H 1 1.367 0.001 . 2 . . . A 31 LYS HG3 . 19810 1 208 . 1 1 31 31 LYS HD2 H 1 1.661 0.002 . 1 . . . A 31 LYS HD2 . 19810 1 209 . 1 1 31 31 LYS HD3 H 1 1.661 0.002 . 1 . . . A 31 LYS HD3 . 19810 1 210 . 1 1 31 31 LYS HE2 H 1 2.994 0.001 . 2 . . . A 31 LYS HE2 . 19810 1 211 . 1 1 31 31 LYS HE3 H 1 2.940 0.001 . 2 . . . A 31 LYS HE3 . 19810 1 212 . 1 1 32 32 CYS H H 1 8.299 0.003 . 1 . . . A 32 CYS H . 19810 1 213 . 1 1 32 32 CYS HA H 1 4.921 0.001 . 1 . . . A 32 CYS HA . 19810 1 214 . 1 1 32 32 CYS HB2 H 1 2.612 0.002 . 2 . . . A 32 CYS HB2 . 19810 1 215 . 1 1 32 32 CYS HB3 H 1 2.437 0.003 . 2 . . . A 32 CYS HB3 . 19810 1 216 . 1 1 33 33 ASP H H 1 9.461 0.006 . 1 . . . A 33 ASP H . 19810 1 217 . 1 1 33 33 ASP HA H 1 5.101 0.001 . 1 . . . A 33 ASP HA . 19810 1 218 . 1 1 33 33 ASP HB2 H 1 2.640 0.001 . 2 . . . A 33 ASP HB2 . 19810 1 219 . 1 1 33 33 ASP HB3 H 1 2.359 0.001 . 2 . . . A 33 ASP HB3 . 19810 1 220 . 1 1 34 34 CYS H H 1 9.020 0.008 . 1 . . . A 34 CYS H . 19810 1 221 . 1 1 34 34 CYS HA H 1 5.199 0.001 . 1 . . . A 34 CYS HA . 19810 1 222 . 1 1 34 34 CYS HB2 H 1 2.972 0.001 . 2 . . . A 34 CYS HB2 . 19810 1 223 . 1 1 34 34 CYS HB3 H 1 2.701 0.002 . 2 . . . A 34 CYS HB3 . 19810 1 224 . 1 1 35 35 THR H H 1 8.687 0.005 . 1 . . . A 35 THR H . 19810 1 225 . 1 1 35 35 THR HA H 1 4.893 0.003 . 1 . . . A 35 THR HA . 19810 1 226 . 1 1 35 35 THR HB H 1 3.846 0.001 . 1 . . . A 35 THR HB . 19810 1 227 . 1 1 35 35 THR HG21 H 1 1.392 0.001 . 1 . . . A 35 THR HG21 . 19810 1 228 . 1 1 35 35 THR HG22 H 1 1.392 0.001 . 1 . . . A 35 THR HG22 . 19810 1 229 . 1 1 35 35 THR HG23 H 1 1.392 0.001 . 1 . . . A 35 THR HG23 . 19810 1 230 . 1 1 36 36 PRO HA H 1 4.320 0.003 . 1 . . . A 36 PRO HA . 19810 1 231 . 1 1 36 36 PRO HB2 H 1 2.306 0.004 . 2 . . . A 36 PRO HB2 . 19810 1 232 . 1 1 36 36 PRO HB3 H 1 2.073 0.003 . 2 . . . A 36 PRO HB3 . 19810 1 233 . 1 1 36 36 PRO HG2 H 1 1.986 0.001 . 2 . . . A 36 PRO HG2 . 19810 1 234 . 1 1 36 36 PRO HG3 H 1 1.942 0.005 . 2 . . . A 36 PRO HG3 . 19810 1 235 . 1 1 36 36 PRO HD2 H 1 3.966 0.004 . 2 . . . A 36 PRO HD2 . 19810 1 236 . 1 1 36 36 PRO HD3 H 1 3.834 0.005 . 2 . . . A 36 PRO HD3 . 19810 1 237 . 1 1 37 37 LYS H H 1 8.287 0.002 . 1 . . . A 37 LYS H . 19810 1 238 . 1 1 37 37 LYS HA H 1 3.812 0.001 . 1 . . . A 37 LYS HA . 19810 1 239 . 1 1 37 37 LYS HB2 H 1 1.710 0.001 . 2 . . . A 37 LYS HB2 . 19810 1 240 . 1 1 37 37 LYS HB3 H 1 1.678 0.004 . 2 . . . A 37 LYS HB3 . 19810 1 241 . 1 1 37 37 LYS HG2 H 1 1.309 0.001 . 2 . . . A 37 LYS HG2 . 19810 1 242 . 1 1 37 37 LYS HG3 H 1 1.270 0.003 . 2 . . . A 37 LYS HG3 . 19810 1 243 . 1 1 37 37 LYS HD2 H 1 1.574 0.005 . 1 . . . A 37 LYS HD2 . 19810 1 244 . 1 1 37 37 LYS HD3 H 1 1.574 0.005 . 1 . . . A 37 LYS HD3 . 19810 1 245 . 1 1 37 37 LYS HE2 H 1 2.859 0.003 . 1 . . . A 37 LYS HE2 . 19810 1 246 . 1 1 37 37 LYS HE3 H 1 2.859 0.003 . 1 . . . A 37 LYS HE3 . 19810 1 stop_ save_