data_19813 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 19813 _Entry.Title ; Solution structure of BmKTX-D19K/K6D ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2014-02-24 _Entry.Accession_date 2014-02-24 _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 . . . 19813 2 Donghai Lin . . . 19813 3 Zongyun Chen . . . 19813 4 Yingliang Wu . . . 19813 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' . 19813 stop_ loop_ _Struct_keywords.Keywords _Struct_keywords.Text _Struct_keywords.Entry_ID peptide . 19813 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 19813 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 240 19813 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 2014-02-24 original author . 19813 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2MLD 'BMRB Entry Tracking System' 19813 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 19813 _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/K6D' _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 . . . 19813 1 2 Donghai Lin . . . 19813 1 3 Zongyun Chen . . . 19813 1 4 Yingliang Wu . . . 19813 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 19813 _Assembly.ID 1 _Assembly.Name BmKTX-D19K/K6D _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 . . . 19813 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 . . . . . . . . . . 19813 1 2 disulfide single . 1 . 1 CYS 13 13 SG . 1 . 1 CYS 32 32 SG . . . . . . . . . . 19813 1 3 disulfide single . 1 . 1 CYS 17 17 SG . 1 . 1 CYS 34 34 SG . . . . . . . . . . 19813 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 19813 _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 ; VGINVDCKHSGQCLKPCKKA 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 3977.839 _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 19810 . entity . . . . . 100.00 37 97.30 97.30 1.56e-15 . . . . 19813 1 2 no PDB 2MLA . "Solution Structure Of Bmktx-d19k" . . . . . 100.00 37 97.30 97.30 1.56e-15 . . . . 19813 1 3 no PDB 2MLD . "Solution Structure Of Bmktx-d19k/k6d" . . . . . 100.00 37 100.00 100.00 1.82e-16 . . . . 19813 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 VAL . 19813 1 2 2 GLY . 19813 1 3 3 ILE . 19813 1 4 4 ASN . 19813 1 5 5 VAL . 19813 1 6 6 ASP . 19813 1 7 7 CYS . 19813 1 8 8 LYS . 19813 1 9 9 HIS . 19813 1 10 10 SER . 19813 1 11 11 GLY . 19813 1 12 12 GLN . 19813 1 13 13 CYS . 19813 1 14 14 LEU . 19813 1 15 15 LYS . 19813 1 16 16 PRO . 19813 1 17 17 CYS . 19813 1 18 18 LYS . 19813 1 19 19 LYS . 19813 1 20 20 ALA . 19813 1 21 21 GLY . 19813 1 22 22 MET . 19813 1 23 23 ARG . 19813 1 24 24 PHE . 19813 1 25 25 GLY . 19813 1 26 26 LYS . 19813 1 27 27 CYS . 19813 1 28 28 ILE . 19813 1 29 29 ASN . 19813 1 30 30 GLY . 19813 1 31 31 LYS . 19813 1 32 32 CYS . 19813 1 33 33 ASP . 19813 1 34 34 CYS . 19813 1 35 35 THR . 19813 1 36 36 PRO . 19813 1 37 37 LYS . 19813 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 19813 1 . GLY 2 2 19813 1 . ILE 3 3 19813 1 . ASN 4 4 19813 1 . VAL 5 5 19813 1 . ASP 6 6 19813 1 . CYS 7 7 19813 1 . LYS 8 8 19813 1 . HIS 9 9 19813 1 . SER 10 10 19813 1 . GLY 11 11 19813 1 . GLN 12 12 19813 1 . CYS 13 13 19813 1 . LEU 14 14 19813 1 . LYS 15 15 19813 1 . PRO 16 16 19813 1 . CYS 17 17 19813 1 . LYS 18 18 19813 1 . LYS 19 19 19813 1 . ALA 20 20 19813 1 . GLY 21 21 19813 1 . MET 22 22 19813 1 . ARG 23 23 19813 1 . PHE 24 24 19813 1 . GLY 25 25 19813 1 . LYS 26 26 19813 1 . CYS 27 27 19813 1 . ILE 28 28 19813 1 . ASN 29 29 19813 1 . GLY 30 30 19813 1 . LYS 31 31 19813 1 . CYS 32 32 19813 1 . ASP 33 33 19813 1 . CYS 34 34 19813 1 . THR 35 35 19813 1 . PRO 36 36 19813 1 . LYS 37 37 19813 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 19813 _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' 'Manchurian scorpion' . . Eukaryota Metazoa Mesobuthus martensii . . . . . . . . . . . . . . . . . . . . . 19813 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 19813 _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 . . . . . . 19813 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 19813 _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 . . . . 19813 1 2 D2O '[U-99% 2H]' . . . . . . 10 . . % . . . . 19813 1 3 H2O 'natural abundance' . . . . . . 90 . . % . . . . 19813 1 4 'potassium phosphate' 'natural abundance' . . . . . . 25 . . mM . . . . 19813 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 19813 _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 19813 1 pH 4.5 . pH 19813 1 pressure 1 . atm 19813 1 temperature 298 . K 19813 1 stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Software.Sf_category software _Software.Sf_framecode ARIA _Software.Entry_ID 19813 _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' . . 19813 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 19813 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 19813 _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' . . 19813 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'structure solution' 19813 2 stop_ save_ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 19813 _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 . . 19813 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'peak picking' 19813 3 stop_ save_ save_ProcheckNMR _Software.Sf_category software _Software.Sf_framecode ProcheckNMR _Software.Entry_ID 19813 _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' . . 19813 4 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 19813 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 19813 _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 19813 _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 . . . 19813 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 19813 _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 . . . . . . . . . . . . . . . . 19813 1 2 '2D 1H-1H COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19813 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 19813 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 19813 _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 water protons . . . . ppm 4.773 internal direct 1.0 . . . . . . . . . 19813 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 19813 _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' . . . 19813 1 2 '2D 1H-1H COSY' . . . 19813 1 3 '2D 1H-1H NOESY' . . . 19813 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 3.627 0.004 . 1 . . . A 1 VAL HA . 19813 1 2 . 1 1 1 1 VAL HB H 1 1.982 0.002 . 1 . . . A 1 VAL HB . 19813 1 3 . 1 1 1 1 VAL HG11 H 1 1.044 0.001 . 1 . . . A 1 VAL HG11 . 19813 1 4 . 1 1 1 1 VAL HG12 H 1 1.044 0.001 . 1 . . . A 1 VAL HG12 . 19813 1 5 . 1 1 1 1 VAL HG13 H 1 1.044 0.001 . 1 . . . A 1 VAL HG13 . 19813 1 6 . 1 1 1 1 VAL HG21 H 1 0.890 0.004 . 1 . . . A 1 VAL HG21 . 19813 1 7 . 1 1 1 1 VAL HG22 H 1 0.890 0.004 . 1 . . . A 1 VAL HG22 . 19813 1 8 . 1 1 1 1 VAL HG23 H 1 0.890 0.004 . 1 . . . A 1 VAL HG23 . 19813 1 9 . 1 1 2 2 GLY H H 1 9.090 0.001 . 1 . . . A 2 GLY H . 19813 1 10 . 1 1 2 2 GLY HA2 H 1 4.578 0.006 . 2 . . . A 2 GLY HA2 . 19813 1 11 . 1 1 2 2 GLY HA3 H 1 3.784 0.000 . 2 . . . A 2 GLY HA3 . 19813 1 12 . 1 1 3 3 ILE H H 1 8.120 0.003 . 1 . . . A 3 ILE H . 19813 1 13 . 1 1 3 3 ILE HA H 1 4.640 0.001 . 1 . . . A 3 ILE HA . 19813 1 14 . 1 1 3 3 ILE HB H 1 1.942 0.001 . 1 . . . A 3 ILE HB . 19813 1 15 . 1 1 3 3 ILE HG12 H 1 0.998 0.003 . 2 . . . A 3 ILE HG12 . 19813 1 16 . 1 1 3 3 ILE HG21 H 1 0.744 0.003 . 1 . . . A 3 ILE HG21 . 19813 1 17 . 1 1 3 3 ILE HG22 H 1 0.744 0.003 . 1 . . . A 3 ILE HG22 . 19813 1 18 . 1 1 3 3 ILE HG23 H 1 0.744 0.003 . 1 . . . A 3 ILE HG23 . 19813 1 19 . 1 1 3 3 ILE HD11 H 1 0.588 0.001 . 1 . . . A 3 ILE HD11 . 19813 1 20 . 1 1 3 3 ILE HD12 H 1 0.588 0.001 . 1 . . . A 3 ILE HD12 . 19813 1 21 . 1 1 3 3 ILE HD13 H 1 0.588 0.001 . 1 . . . A 3 ILE HD13 . 19813 1 22 . 1 1 4 4 ASN H H 1 8.860 0.001 . 1 . . . A 4 ASN H . 19813 1 23 . 1 1 4 4 ASN HA H 1 4.643 0.000 . 1 . . . A 4 ASN HA . 19813 1 24 . 1 1 4 4 ASN HB2 H 1 2.951 0.001 . 2 . . . A 4 ASN HB2 . 19813 1 25 . 1 1 4 4 ASN HB3 H 1 2.569 0.001 . 2 . . . A 4 ASN HB3 . 19813 1 26 . 1 1 4 4 ASN HD21 H 1 7.577 0.001 . 2 . . . A 4 ASN HD21 . 19813 1 27 . 1 1 4 4 ASN HD22 H 1 6.865 0.000 . 2 . . . A 4 ASN HD22 . 19813 1 28 . 1 1 5 5 VAL H H 1 7.507 0.002 . 1 . . . A 5 VAL H . 19813 1 29 . 1 1 5 5 VAL HA H 1 4.101 0.009 . 1 . . . A 5 VAL HA . 19813 1 30 . 1 1 5 5 VAL HB H 1 1.249 0.003 . 1 . . . A 5 VAL HB . 19813 1 31 . 1 1 5 5 VAL HG11 H 1 0.896 0.004 . 2 . . . A 5 VAL HG11 . 19813 1 32 . 1 1 5 5 VAL HG12 H 1 0.896 0.004 . 2 . . . A 5 VAL HG12 . 19813 1 33 . 1 1 5 5 VAL HG13 H 1 0.896 0.004 . 2 . . . A 5 VAL HG13 . 19813 1 34 . 1 1 5 5 VAL HG21 H 1 0.818 0.002 . 2 . . . A 5 VAL HG21 . 19813 1 35 . 1 1 5 5 VAL HG22 H 1 0.818 0.002 . 2 . . . A 5 VAL HG22 . 19813 1 36 . 1 1 5 5 VAL HG23 H 1 0.818 0.002 . 2 . . . A 5 VAL HG23 . 19813 1 37 . 1 1 6 6 ASP H H 1 8.417 0.001 . 1 . . . A 6 ASP H . 19813 1 38 . 1 1 6 6 ASP HA H 1 5.086 0.000 . 1 . . . A 6 ASP HA . 19813 1 39 . 1 1 6 6 ASP HB2 H 1 2.647 0.001 . 2 . . . A 6 ASP HB2 . 19813 1 40 . 1 1 6 6 ASP HB3 H 1 2.460 0.001 . 2 . . . A 6 ASP HB3 . 19813 1 41 . 1 1 7 7 CYS H H 1 8.162 0.003 . 1 . . . A 7 CYS H . 19813 1 42 . 1 1 7 7 CYS HA H 1 4.587 0.000 . 1 . . . A 7 CYS HA . 19813 1 43 . 1 1 7 7 CYS HB2 H 1 2.937 0.004 . 2 . . . A 7 CYS HB2 . 19813 1 44 . 1 1 7 7 CYS HB3 H 1 2.721 0.001 . 2 . . . A 7 CYS HB3 . 19813 1 45 . 1 1 8 8 LYS H H 1 8.953 0.002 . 1 . . . A 8 LYS H . 19813 1 46 . 1 1 8 8 LYS HA H 1 4.322 0.001 . 1 . . . A 8 LYS HA . 19813 1 47 . 1 1 8 8 LYS HB2 H 1 1.549 0.002 . 2 . . . A 8 LYS HB2 . 19813 1 48 . 1 1 8 8 LYS HB3 H 1 1.493 0.001 . 2 . . . A 8 LYS HB3 . 19813 1 49 . 1 1 8 8 LYS HG2 H 1 1.341 0.000 . 2 . . . A 8 LYS HG2 . 19813 1 50 . 1 1 8 8 LYS HG3 H 1 1.259 0.000 . 2 . . . A 8 LYS HG3 . 19813 1 51 . 1 1 8 8 LYS HD2 H 1 1.548 0.002 . 1 . . . A 8 LYS HD2 . 19813 1 52 . 1 1 8 8 LYS HD3 H 1 1.548 0.001 . 1 . . . A 8 LYS HD3 . 19813 1 53 . 1 1 8 8 LYS HE2 H 1 3.278 0.000 . 2 . . . A 8 LYS HE2 . 19813 1 54 . 1 1 8 8 LYS HE3 H 1 3.145 0.000 . 2 . . . A 8 LYS HE3 . 19813 1 55 . 1 1 9 9 HIS H H 1 8.082 0.001 . 1 . . . A 9 HIS H . 19813 1 56 . 1 1 9 9 HIS HA H 1 5.065 0.002 . 1 . . . A 9 HIS HA . 19813 1 57 . 1 1 9 9 HIS HB2 H 1 3.521 0.008 . 2 . . . A 9 HIS HB2 . 19813 1 58 . 1 1 9 9 HIS HB3 H 1 3.009 0.001 . 2 . . . A 9 HIS HB3 . 19813 1 59 . 1 1 9 9 HIS HE1 H 1 7.123 0.002 . 1 . . . A 9 HIS HE1 . 19813 1 60 . 1 1 10 10 SER H H 1 9.928 0.001 . 1 . . . A 10 SER H . 19813 1 61 . 1 1 10 10 SER HA H 1 4.778 0.002 . 1 . . . A 10 SER HA . 19813 1 62 . 1 1 10 10 SER HB2 H 1 4.106 0.005 . 2 . . . A 10 SER HB2 . 19813 1 63 . 1 1 10 10 SER HB3 H 1 3.952 0.000 . 2 . . . A 10 SER HB3 . 19813 1 64 . 1 1 11 11 GLY HA2 H 1 3.989 0.000 . 2 . . . A 11 GLY HA2 . 19813 1 65 . 1 1 11 11 GLY HA3 H 1 3.873 0.001 . 2 . . . A 11 GLY HA3 . 19813 1 66 . 1 1 12 12 GLN H H 1 7.440 0.001 . 1 . . . A 12 GLN H . 19813 1 67 . 1 1 12 12 GLN HA H 1 4.234 0.010 . 1 . . . A 12 GLN HA . 19813 1 68 . 1 1 12 12 GLN HB2 H 1 2.368 0.004 . 1 . . . A 12 GLN HB2 . 19813 1 69 . 1 1 12 12 GLN HB3 H 1 2.368 0.004 . 1 . . . A 12 GLN HB3 . 19813 1 70 . 1 1 12 12 GLN HG2 H 1 2.493 0.003 . 2 . . . A 12 GLN HG2 . 19813 1 71 . 1 1 12 12 GLN HG3 H 1 2.202 0.006 . 2 . . . A 12 GLN HG3 . 19813 1 72 . 1 1 12 12 GLN HE21 H 1 7.778 0.001 . 2 . . . A 12 GLN HE21 . 19813 1 73 . 1 1 12 12 GLN HE22 H 1 7.060 0.001 . 2 . . . A 12 GLN HE22 . 19813 1 74 . 1 1 13 13 CYS H H 1 8.033 0.003 . 1 . . . A 13 CYS H . 19813 1 75 . 1 1 13 13 CYS HA H 1 4.698 0.001 . 1 . . . A 13 CYS HA . 19813 1 76 . 1 1 13 13 CYS HB2 H 1 3.039 0.003 . 2 . . . A 13 CYS HB2 . 19813 1 77 . 1 1 13 13 CYS HB3 H 1 2.575 0.004 . 2 . . . A 13 CYS HB3 . 19813 1 78 . 1 1 14 14 LEU H H 1 7.060 0.001 . 1 . . . A 14 LEU H . 19813 1 79 . 1 1 14 14 LEU HA H 1 4.130 0.001 . 1 . . . A 14 LEU HA . 19813 1 80 . 1 1 14 14 LEU HB2 H 1 1.793 0.003 . 2 . . . A 14 LEU HB2 . 19813 1 81 . 1 1 14 14 LEU HB3 H 1 1.670 0.006 . 2 . . . A 14 LEU HB3 . 19813 1 82 . 1 1 14 14 LEU HD11 H 1 0.996 0.001 . 1 . . . A 14 LEU HD11 . 19813 1 83 . 1 1 14 14 LEU HD12 H 1 0.996 0.001 . 1 . . . A 14 LEU HD12 . 19813 1 84 . 1 1 14 14 LEU HD13 H 1 0.996 0.001 . 1 . . . A 14 LEU HD13 . 19813 1 85 . 1 1 14 14 LEU HD21 H 1 0.863 0.002 . 1 . . . A 14 LEU HD21 . 19813 1 86 . 1 1 14 14 LEU HD22 H 1 0.863 0.002 . 1 . . . A 14 LEU HD22 . 19813 1 87 . 1 1 14 14 LEU HD23 H 1 0.863 0.002 . 1 . . . A 14 LEU HD23 . 19813 1 88 . 1 1 15 15 LYS H H 1 9.022 0.002 . 1 . . . A 15 LYS H . 19813 1 89 . 1 1 15 15 LYS HA H 1 4.199 0.005 . 1 . . . A 15 LYS HA . 19813 1 90 . 1 1 15 15 LYS HB2 H 1 1.879 0.007 . 2 . . . A 15 LYS HB2 . 19813 1 91 . 1 1 15 15 LYS HB3 H 1 1.845 0.003 . 2 . . . A 15 LYS HB3 . 19813 1 92 . 1 1 15 15 LYS HG2 H 1 1.355 0.003 . 2 . . . A 15 LYS HG2 . 19813 1 93 . 1 1 15 15 LYS HG3 H 1 1.530 0.003 . 2 . . . A 15 LYS HG3 . 19813 1 94 . 1 1 15 15 LYS HD2 H 1 1.669 0.000 . 1 . . . A 15 LYS HD2 . 19813 1 95 . 1 1 15 15 LYS HD3 H 1 1.669 0.000 . 1 . . . A 15 LYS HD3 . 19813 1 96 . 1 1 15 15 LYS HE2 H 1 2.961 0.001 . 1 . . . A 15 LYS HE2 . 19813 1 97 . 1 1 15 15 LYS HE3 H 1 2.961 0.001 . 1 . . . A 15 LYS HE3 . 19813 1 98 . 1 1 16 16 PRO HA H 1 4.187 0.004 . 1 . . . A 16 PRO HA . 19813 1 99 . 1 1 16 16 PRO HB2 H 1 1.658 0.001 . 1 . . . A 16 PRO HB2 . 19813 1 100 . 1 1 16 16 PRO HB3 H 1 1.658 0.001 . 1 . . . A 16 PRO HB3 . 19813 1 101 . 1 1 16 16 PRO HG2 H 1 2.274 0.004 . 2 . . . A 16 PRO HG2 . 19813 1 102 . 1 1 16 16 PRO HG3 H 1 2.060 0.002 . 2 . . . A 16 PRO HG3 . 19813 1 103 . 1 1 16 16 PRO HD2 H 1 3.614 0.004 . 2 . . . A 16 PRO HD2 . 19813 1 104 . 1 1 16 16 PRO HD3 H 1 3.534 0.005 . 2 . . . A 16 PRO HD3 . 19813 1 105 . 1 1 17 17 CYS H H 1 7.937 0.002 . 1 . . . A 17 CYS H . 19813 1 106 . 1 1 17 17 CYS HA H 1 4.402 0.000 . 1 . . . A 17 CYS HA . 19813 1 107 . 1 1 17 17 CYS HB2 H 1 3.034 0.000 . 2 . . . A 17 CYS HB2 . 19813 1 108 . 1 1 17 17 CYS HB3 H 1 2.289 0.003 . 2 . . . A 17 CYS HB3 . 19813 1 109 . 1 1 18 18 LYS H H 1 7.812 0.001 . 1 . . . A 18 LYS H . 19813 1 110 . 1 1 18 18 LYS HA H 1 4.250 0.002 . 1 . . . A 18 LYS HA . 19813 1 111 . 1 1 18 18 LYS HB2 H 1 1.878 0.002 . 1 . . . A 18 LYS HB2 . 19813 1 112 . 1 1 18 18 LYS HB3 H 1 1.878 0.002 . 1 . . . A 18 LYS HB3 . 19813 1 113 . 1 1 18 18 LYS HG2 H 1 1.526 0.000 . 2 . . . A 18 LYS HG2 . 19813 1 114 . 1 1 18 18 LYS HG3 H 1 1.382 0.005 . 2 . . . A 18 LYS HG3 . 19813 1 115 . 1 1 18 18 LYS HD2 H 1 1.645 0.000 . 1 . . . A 18 LYS HD2 . 19813 1 116 . 1 1 18 18 LYS HD3 H 1 1.645 0.000 . 1 . . . A 18 LYS HD3 . 19813 1 117 . 1 1 18 18 LYS HE2 H 1 2.946 0.000 . 1 . . . A 18 LYS HE2 . 19813 1 118 . 1 1 18 18 LYS HE3 H 1 2.946 0.000 . 1 . . . A 18 LYS HE3 . 19813 1 119 . 1 1 19 19 LYS H H 1 8.481 0.001 . 1 . . . A 19 LYS H . 19813 1 120 . 1 1 19 19 LYS HA H 1 4.008 0.005 . 1 . . . A 19 LYS HA . 19813 1 121 . 1 1 19 19 LYS HB2 H 1 1.889 0.003 . 2 . . . A 19 LYS HB2 . 19813 1 122 . 1 1 19 19 LYS HB3 H 1 1.817 0.001 . 2 . . . A 19 LYS HB3 . 19813 1 123 . 1 1 19 19 LYS HG2 H 1 1.500 0.002 . 2 . . . A 19 LYS HG2 . 19813 1 124 . 1 1 19 19 LYS HG3 H 1 1.430 0.000 . 2 . . . A 19 LYS HG3 . 19813 1 125 . 1 1 19 19 LYS HD2 H 1 1.614 0.000 . 1 . . . A 19 LYS HD2 . 19813 1 126 . 1 1 19 19 LYS HD3 H 1 1.614 0.000 . 1 . . . A 19 LYS HD3 . 19813 1 127 . 1 1 19 19 LYS HE2 H 1 2.922 0.000 . 1 . . . A 19 LYS HE2 . 19813 1 128 . 1 1 19 19 LYS HE3 H 1 2.922 0.000 . 1 . . . A 19 LYS HE3 . 19813 1 129 . 1 1 20 20 ALA H H 1 7.327 0.001 . 1 . . . A 20 ALA H . 19813 1 130 . 1 1 20 20 ALA HA H 1 4.390 0.006 . 1 . . . A 20 ALA HA . 19813 1 131 . 1 1 20 20 ALA HB1 H 1 1.464 0.003 . 1 . . . A 20 ALA HB1 . 19813 1 132 . 1 1 20 20 ALA HB2 H 1 1.464 0.003 . 1 . . . A 20 ALA HB2 . 19813 1 133 . 1 1 20 20 ALA HB3 H 1 1.464 0.003 . 1 . . . A 20 ALA HB3 . 19813 1 134 . 1 1 21 21 GLY H H 1 7.912 0.001 . 1 . . . A 21 GLY H . 19813 1 135 . 1 1 21 21 GLY HA2 H 1 4.097 0.000 . 2 . . . A 21 GLY HA2 . 19813 1 136 . 1 1 21 21 GLY HA3 H 1 3.803 0.001 . 2 . . . A 21 GLY HA3 . 19813 1 137 . 1 1 22 22 MET H H 1 8.041 0.005 . 1 . . . A 22 MET H . 19813 1 138 . 1 1 22 22 MET HA H 1 4.513 0.000 . 1 . . . A 22 MET HA . 19813 1 139 . 1 1 22 22 MET HB2 H 1 2.051 0.003 . 2 . . . A 22 MET HB2 . 19813 1 140 . 1 1 22 22 MET HB3 H 1 1.666 0.002 . 2 . . . A 22 MET HB3 . 19813 1 141 . 1 1 22 22 MET HG2 H 1 2.420 0.002 . 2 . . . A 22 MET HG2 . 19813 1 142 . 1 1 22 22 MET HG3 H 1 2.226 0.004 . 2 . . . A 22 MET HG3 . 19813 1 143 . 1 1 23 23 ARG H H 1 8.476 0.002 . 1 . . . A 23 ARG H . 19813 1 144 . 1 1 23 23 ARG HA H 1 4.420 0.002 . 1 . . . A 23 ARG HA . 19813 1 145 . 1 1 23 23 ARG HB2 H 1 1.269 0.002 . 2 . . . A 23 ARG HB2 . 19813 1 146 . 1 1 23 23 ARG HB3 H 1 1.199 0.002 . 2 . . . A 23 ARG HB3 . 19813 1 147 . 1 1 23 23 ARG HG2 H 1 1.125 0.004 . 2 . . . A 23 ARG HG2 . 19813 1 148 . 1 1 23 23 ARG HG3 H 1 0.959 0.003 . 2 . . . A 23 ARG HG3 . 19813 1 149 . 1 1 23 23 ARG HD2 H 1 2.778 0.004 . 2 . . . A 23 ARG HD2 . 19813 1 150 . 1 1 23 23 ARG HD3 H 1 2.725 0.004 . 2 . . . A 23 ARG HD3 . 19813 1 151 . 1 1 23 23 ARG HH21 H 1 6.795 0.001 . 1 . . . A 23 ARG HH21 . 19813 1 152 . 1 1 23 23 ARG HH22 H 1 6.795 0.001 . 1 . . . A 23 ARG HH22 . 19813 1 153 . 1 1 24 24 PHE H H 1 8.155 0.001 . 1 . . . A 24 PHE H . 19813 1 154 . 1 1 24 24 PHE HA H 1 4.315 0.005 . 1 . . . A 24 PHE HA . 19813 1 155 . 1 1 24 24 PHE HB2 H 1 3.260 0.003 . 2 . . . A 24 PHE HB2 . 19813 1 156 . 1 1 24 24 PHE HB3 H 1 3.142 0.001 . 2 . . . A 24 PHE HB3 . 19813 1 157 . 1 1 24 24 PHE HE1 H 1 7.300 0.002 . 3 . . . A 24 PHE HE1 . 19813 1 158 . 1 1 24 24 PHE HE2 H 1 7.144 0.003 . 3 . . . A 24 PHE HE2 . 19813 1 159 . 1 1 25 25 GLY H H 1 8.036 0.001 . 1 . . . A 25 GLY H . 19813 1 160 . 1 1 25 25 GLY HA2 H 1 4.614 0.002 . 2 . . . A 25 GLY HA2 . 19813 1 161 . 1 1 25 25 GLY HA3 H 1 3.884 0.003 . 2 . . . A 25 GLY HA3 . 19813 1 162 . 1 1 26 26 LYS H H 1 8.982 0.007 . 1 . . . A 26 LYS H . 19813 1 163 . 1 1 26 26 LYS HA H 1 4.575 0.000 . 1 . . . A 26 LYS HA . 19813 1 164 . 1 1 26 26 LYS HB2 H 1 1.709 0.003 . 1 . . . A 26 LYS HB2 . 19813 1 165 . 1 1 26 26 LYS HB3 H 1 1.709 0.003 . 1 . . . A 26 LYS HB3 . 19813 1 166 . 1 1 26 26 LYS HG2 H 1 1.351 0.004 . 1 . . . A 26 LYS HG2 . 19813 1 167 . 1 1 26 26 LYS HG3 H 1 1.351 0.004 . 1 . . . A 26 LYS HG3 . 19813 1 168 . 1 1 26 26 LYS HD2 H 1 1.709 0.000 . 1 . . . A 26 LYS HD2 . 19813 1 169 . 1 1 26 26 LYS HD3 H 1 1.709 0.000 . 1 . . . A 26 LYS HD3 . 19813 1 170 . 1 1 26 26 LYS HE2 H 1 2.888 0.000 . 1 . . . A 26 LYS HE2 . 19813 1 171 . 1 1 26 26 LYS HE3 H 1 2.888 0.000 . 1 . . . A 26 LYS HE3 . 19813 1 172 . 1 1 27 27 CYS H H 1 8.743 0.003 . 1 . . . A 27 CYS H . 19813 1 173 . 1 1 27 27 CYS HA H 1 4.768 0.005 . 1 . . . A 27 CYS HA . 19813 1 174 . 1 1 27 27 CYS HB2 H 1 2.832 0.004 . 2 . . . A 27 CYS HB2 . 19813 1 175 . 1 1 27 27 CYS HB3 H 1 2.235 0.001 . 2 . . . A 27 CYS HB3 . 19813 1 176 . 1 1 28 28 ILE H H 1 8.839 0.004 . 1 . . . A 28 ILE H . 19813 1 177 . 1 1 28 28 ILE HA H 1 4.286 0.000 . 1 . . . A 28 ILE HA . 19813 1 178 . 1 1 28 28 ILE HB H 1 1.728 0.005 . 1 . . . A 28 ILE HB . 19813 1 179 . 1 1 28 28 ILE HG12 H 1 1.375 0.003 . 2 . . . A 28 ILE HG12 . 19813 1 180 . 1 1 28 28 ILE HG13 H 1 0.958 0.005 . 2 . . . A 28 ILE HG13 . 19813 1 181 . 1 1 28 28 ILE HG21 H 1 0.806 0.003 . 1 . . . A 28 ILE HG21 . 19813 1 182 . 1 1 28 28 ILE HG22 H 1 0.806 0.003 . 1 . . . A 28 ILE HG22 . 19813 1 183 . 1 1 28 28 ILE HG23 H 1 0.806 0.003 . 1 . . . A 28 ILE HG23 . 19813 1 184 . 1 1 28 28 ILE HD11 H 1 0.742 0.002 . 1 . . . A 28 ILE HD11 . 19813 1 185 . 1 1 28 28 ILE HD12 H 1 0.742 0.002 . 1 . . . A 28 ILE HD12 . 19813 1 186 . 1 1 28 28 ILE HD13 H 1 0.742 0.002 . 1 . . . A 28 ILE HD13 . 19813 1 187 . 1 1 29 29 ASN H H 1 9.399 0.001 . 1 . . . A 29 ASN H . 19813 1 188 . 1 1 29 29 ASN HA H 1 4.290 0.002 . 1 . . . A 29 ASN HA . 19813 1 189 . 1 1 29 29 ASN HB2 H 1 3.023 0.001 . 2 . . . A 29 ASN HB2 . 19813 1 190 . 1 1 29 29 ASN HB3 H 1 2.725 0.000 . 2 . . . A 29 ASN HB3 . 19813 1 191 . 1 1 29 29 ASN HD21 H 1 7.633 0.002 . 2 . . . A 29 ASN HD21 . 19813 1 192 . 1 1 29 29 ASN HD22 H 1 6.873 0.001 . 2 . . . A 29 ASN HD22 . 19813 1 193 . 1 1 30 30 GLY H H 1 8.154 0.000 . 1 . . . A 30 GLY H . 19813 1 194 . 1 1 30 30 GLY HA2 H 1 4.023 0.001 . 1 . . . A 30 GLY HA2 . 19813 1 195 . 1 1 30 30 GLY HA3 H 1 4.023 0.001 . 1 . . . A 30 GLY HA3 . 19813 1 196 . 1 1 31 31 LYS H H 1 7.633 0.004 . 1 . . . A 31 LYS H . 19813 1 197 . 1 1 31 31 LYS HA H 1 5.364 0.000 . 1 . . . A 31 LYS HA . 19813 1 198 . 1 1 31 31 LYS HB2 H 1 1.891 0.000 . 2 . . . A 31 LYS HB2 . 19813 1 199 . 1 1 31 31 LYS HB3 H 1 1.778 0.000 . 2 . . . A 31 LYS HB3 . 19813 1 200 . 1 1 31 31 LYS HG2 H 1 1.407 0.000 . 1 . . . A 31 LYS HG2 . 19813 1 201 . 1 1 31 31 LYS HG3 H 1 1.407 0.000 . 1 . . . A 31 LYS HG3 . 19813 1 202 . 1 1 31 31 LYS HD2 H 1 1.464 0.000 . 1 . . . A 31 LYS HD2 . 19813 1 203 . 1 1 31 31 LYS HD3 H 1 1.464 0.000 . 1 . . . A 31 LYS HD3 . 19813 1 204 . 1 1 31 31 LYS HE2 H 1 2.928 0.000 . 1 . . . A 31 LYS HE2 . 19813 1 205 . 1 1 31 31 LYS HE3 H 1 2.928 0.000 . 1 . . . A 31 LYS HE3 . 19813 1 206 . 1 1 32 32 CYS H H 1 8.315 0.001 . 1 . . . A 32 CYS H . 19813 1 207 . 1 1 32 32 CYS HA H 1 4.915 0.001 . 1 . . . A 32 CYS HA . 19813 1 208 . 1 1 32 32 CYS HB2 H 1 2.601 0.004 . 2 . . . A 32 CYS HB2 . 19813 1 209 . 1 1 32 32 CYS HB3 H 1 2.418 0.001 . 2 . . . A 32 CYS HB3 . 19813 1 210 . 1 1 33 33 ASP H H 1 9.453 0.003 . 1 . . . A 33 ASP H . 19813 1 211 . 1 1 33 33 ASP HA H 1 5.091 0.002 . 1 . . . A 33 ASP HA . 19813 1 212 . 1 1 33 33 ASP HB2 H 1 2.631 0.003 . 2 . . . A 33 ASP HB2 . 19813 1 213 . 1 1 33 33 ASP HB3 H 1 2.344 0.007 . 2 . . . A 33 ASP HB3 . 19813 1 214 . 1 1 34 34 CYS H H 1 8.992 0.006 . 1 . . . A 34 CYS H . 19813 1 215 . 1 1 34 34 CYS HA H 1 5.188 0.000 . 1 . . . A 34 CYS HA . 19813 1 216 . 1 1 34 34 CYS HB2 H 1 2.963 0.002 . 2 . . . A 34 CYS HB2 . 19813 1 217 . 1 1 34 34 CYS HB3 H 1 2.684 0.002 . 2 . . . A 34 CYS HB3 . 19813 1 218 . 1 1 35 35 THR H H 1 8.676 0.003 . 1 . . . A 35 THR H . 19813 1 219 . 1 1 35 35 THR HA H 1 4.881 0.000 . 1 . . . A 35 THR HA . 19813 1 220 . 1 1 35 35 THR HB H 1 3.836 0.004 . 1 . . . A 35 THR HB . 19813 1 221 . 1 1 35 35 THR HG21 H 1 1.380 0.002 . 1 . . . A 35 THR HG21 . 19813 1 222 . 1 1 35 35 THR HG22 H 1 1.380 0.002 . 1 . . . A 35 THR HG22 . 19813 1 223 . 1 1 35 35 THR HG23 H 1 1.380 0.002 . 1 . . . A 35 THR HG23 . 19813 1 224 . 1 1 36 36 PRO HA H 1 4.312 0.005 . 1 . . . A 36 PRO HA . 19813 1 225 . 1 1 36 36 PRO HB2 H 1 2.295 0.005 . 2 . . . A 36 PRO HB2 . 19813 1 226 . 1 1 36 36 PRO HB3 H 1 1.964 0.005 . 2 . . . A 36 PRO HB3 . 19813 1 227 . 1 1 36 36 PRO HG2 H 1 2.062 0.005 . 2 . . . A 36 PRO HG2 . 19813 1 228 . 1 1 36 36 PRO HG3 H 1 1.943 0.010 . 2 . . . A 36 PRO HG3 . 19813 1 229 . 1 1 36 36 PRO HD2 H 1 3.951 0.005 . 2 . . . A 36 PRO HD2 . 19813 1 230 . 1 1 36 36 PRO HD3 H 1 3.817 0.006 . 2 . . . A 36 PRO HD3 . 19813 1 231 . 1 1 37 37 LYS H H 1 8.272 0.003 . 1 . . . A 37 LYS H . 19813 1 232 . 1 1 37 37 LYS HA H 1 3.800 0.002 . 1 . . . A 37 LYS HA . 19813 1 233 . 1 1 37 37 LYS HB2 H 1 1.670 0.003 . 1 . . . A 37 LYS HB2 . 19813 1 234 . 1 1 37 37 LYS HB3 H 1 1.670 0.003 . 1 . . . A 37 LYS HB3 . 19813 1 235 . 1 1 37 37 LYS HG2 H 1 1.242 0.000 . 1 . . . A 37 LYS HG2 . 19813 1 236 . 1 1 37 37 LYS HG3 H 1 1.242 0.000 . 1 . . . A 37 LYS HG3 . 19813 1 237 . 1 1 37 37 LYS HD2 H 1 1.300 0.000 . 1 . . . A 37 LYS HD2 . 19813 1 238 . 1 1 37 37 LYS HD3 H 1 1.300 0.000 . 1 . . . A 37 LYS HD3 . 19813 1 239 . 1 1 37 37 LYS HE2 H 1 2.839 0.000 . 1 . . . A 37 LYS HE2 . 19813 1 240 . 1 1 37 37 LYS HE3 H 1 2.839 0.000 . 1 . . . A 37 LYS HE3 . 19813 1 stop_ save_