data_4487 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 4487 _Entry.Title ; Putative ancestral protein encoded by a single sequence repeat of the multidomain proteinase inhibitor from nicotiana alata ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 1999-03-15 _Entry.Accession_date 1999-12-06 _Entry.Last_release_date 2000-06-17 _Entry.Original_release_date 2000-06-17 _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 2.1 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . _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 M. Scanlon . J. . 4487 2 M. Lee . C.S. . 4487 3 M. Anderson . A. . 4487 4 D. Craik . J. . 4487 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 4487 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 330 4487 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 . . 2000-06-17 1999-03-15 original author . 4487 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1CE3 'BMRB Entry Tracking System' 4487 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 4487 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code 99354413 _Citation.DOI . _Citation.PubMed_ID . _Citation.Full_citation . _Citation.Title ; Structure of a putative ancestral protein encoded by a single sequence repeat from a multidomain proteinase inhibitor gene fro Nicotiana alata ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'Struc. Fold. Des.' _Citation.Journal_name_full 'Structure and Folding Design' _Citation.Journal_volume 7 _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 793 _Citation.Page_last 802 _Citation.Year 1999 _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 M. Scanlon . J. . 4487 1 2 M. Lee . C.S. . 4487 1 3 M. Anderson . A. . 4487 1 4 D. Craik . J. . 4487 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'circular permutation' 4487 1 'Nicotiana alata' 4487 1 'protease inhibitor' 4487 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_system_API. _Assembly.Sf_category assembly _Assembly.Sf_framecode system_API. _Assembly.Entry_ID 4487 _Assembly.ID 1 _Assembly.Name API _Assembly.BMRB_code . _Assembly.Number_of_components . _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 'all disulfide bound' _Assembly.Molecular_mass . _Assembly.Enzyme_commission_number . _Assembly.Details . _Assembly.DB_query_date . _Assembly.DB_query_revised_last_date . loop_ _Assembly_type.Type _Assembly_type.Entry_ID _Assembly_type.Assembly_ID monomer 4487 1 stop_ 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 API 1 $API . . . native . . . . . 4487 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 . . CYS 4 4 SG . 1 . 1 CYS 33 33 SG . . . . . . . . . . 4487 1 2 disulfide single . 1 . . CYS 8 8 SG . 1 . 1 CYS 29 29 SG . . . . . . . . . . 4487 1 3 disulfide single . 1 . . CYS 17 17 SG . 1 . 1 CYS 39 39 SG . . . . . . . . . . 4487 1 4 disulfide single . 1 . . CYS 32 32 SG . 1 . 1 CYS 50 50 SG . . . . . . . . . . 4487 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 . PDB 1CE3 . 'A Chain A, Putative Ancestral Protein Encoded By A Single Sequence Repeat Of The Multidomain Proteinase Inhibitor From Nicotiana Alata' . . . . 4487 1 stop_ loop_ _Assembly_common_name.Name _Assembly_common_name.Type _Assembly_common_name.Entry_ID _Assembly_common_name.Assembly_ID API abbreviation 4487 1 API system 4487 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_API _Entity.Sf_category entity _Entity.Sf_framecode API _Entity.Entry_ID 4487 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name API _Entity.Type polymer _Entity.Polymer_common_type . _Entity.Polymer_type polypeptide(L) _Entity.Polymer_type_details . _Entity.Polymer_strand_ID . _Entity.Polymer_seq_one_letter_code_can . _Entity.Polymer_seq_one_letter_code ; MKACTLNCDPRIAYGVCPRS EEKKNDRICTNCCAGTKGCK YFSDDGTFVCEGES ; _Entity.Target_identifier . _Entity.Polymer_author_defined_seq . _Entity.Polymer_author_seq_details . _Entity.Ambiguous_conformational_states . _Entity.Ambiguous_chem_comp_sites . _Entity.Nstd_monomer . _Entity.Nstd_chirality . _Entity.Nstd_linkage . _Entity.Nonpolymer_comp_ID . _Entity.Nonpolymer_comp_label . _Entity.Number_of_monomers 54 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic . _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID 1 _Entity.Fragment . _Entity.Mutation . _Entity.EC_number . _Entity.Calc_isoelectric_point . _Entity.Formula_weight . _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-24 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 1CE3 . "Putative Ancestral Protein Encoded By A Single Sequence Repeat Of The Multidomain Proteinase Inhibitor From Nicotiana Alata" . . . . . 100.00 54 100.00 100.00 5.18e-30 . . . . 4487 1 stop_ loop_ _Entity_common_name.Name _Entity_common_name.Type _Entity_common_name.Entry_ID _Entity_common_name.Entity_ID API abbreviation 4487 1 API common 4487 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 . MET . 4487 1 2 . LYS . 4487 1 3 . ALA . 4487 1 4 . CYS . 4487 1 5 . THR . 4487 1 6 . LEU . 4487 1 7 . ASN . 4487 1 8 . CYS . 4487 1 9 . ASP . 4487 1 10 . PRO . 4487 1 11 . ARG . 4487 1 12 . ILE . 4487 1 13 . ALA . 4487 1 14 . TYR . 4487 1 15 . GLY . 4487 1 16 . VAL . 4487 1 17 . CYS . 4487 1 18 . PRO . 4487 1 19 . ARG . 4487 1 20 . SER . 4487 1 21 . GLU . 4487 1 22 . GLU . 4487 1 23 . LYS . 4487 1 24 . LYS . 4487 1 25 . ASN . 4487 1 26 . ASP . 4487 1 27 . ARG . 4487 1 28 . ILE . 4487 1 29 . CYS . 4487 1 30 . THR . 4487 1 31 . ASN . 4487 1 32 . CYS . 4487 1 33 . CYS . 4487 1 34 . ALA . 4487 1 35 . GLY . 4487 1 36 . THR . 4487 1 37 . LYS . 4487 1 38 . GLY . 4487 1 39 . CYS . 4487 1 40 . LYS . 4487 1 41 . TYR . 4487 1 42 . PHE . 4487 1 43 . SER . 4487 1 44 . ASP . 4487 1 45 . ASP . 4487 1 46 . GLY . 4487 1 47 . THR . 4487 1 48 . PHE . 4487 1 49 . VAL . 4487 1 50 . CYS . 4487 1 51 . GLU . 4487 1 52 . GLY . 4487 1 53 . GLU . 4487 1 54 . SER . 4487 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 . MET 1 1 4487 1 . LYS 2 2 4487 1 . ALA 3 3 4487 1 . CYS 4 4 4487 1 . THR 5 5 4487 1 . LEU 6 6 4487 1 . ASN 7 7 4487 1 . CYS 8 8 4487 1 . ASP 9 9 4487 1 . PRO 10 10 4487 1 . ARG 11 11 4487 1 . ILE 12 12 4487 1 . ALA 13 13 4487 1 . TYR 14 14 4487 1 . GLY 15 15 4487 1 . VAL 16 16 4487 1 . CYS 17 17 4487 1 . PRO 18 18 4487 1 . ARG 19 19 4487 1 . SER 20 20 4487 1 . GLU 21 21 4487 1 . GLU 22 22 4487 1 . LYS 23 23 4487 1 . LYS 24 24 4487 1 . ASN 25 25 4487 1 . ASP 26 26 4487 1 . ARG 27 27 4487 1 . ILE 28 28 4487 1 . CYS 29 29 4487 1 . THR 30 30 4487 1 . ASN 31 31 4487 1 . CYS 32 32 4487 1 . CYS 33 33 4487 1 . ALA 34 34 4487 1 . GLY 35 35 4487 1 . THR 36 36 4487 1 . LYS 37 37 4487 1 . GLY 38 38 4487 1 . CYS 39 39 4487 1 . LYS 40 40 4487 1 . TYR 41 41 4487 1 . PHE 42 42 4487 1 . SER 43 43 4487 1 . ASP 44 44 4487 1 . ASP 45 45 4487 1 . GLY 46 46 4487 1 . THR 47 47 4487 1 . PHE 48 48 4487 1 . VAL 49 49 4487 1 . CYS 50 50 4487 1 . GLU 51 51 4487 1 . GLY 52 52 4487 1 . GLU 53 53 4487 1 . SER 54 54 4487 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 4487 _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 $API . 4087 organism . 'Nicotiana alata' 'Nicotiana alata' . . Eukaryota Viridiplantae Nicotiana alata . . . . . . . . . . . . . . . . . . . . . 4487 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 4487 _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 $API . 'recombinant technology' 'Escherichia coli' 'Escherichia coli' . . Escherichia coli . . . . . . . . . . . . . . . . . . . . . . . 4487 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 4487 _Sample.ID 1 _Sample.Type solution _Sample.Sub_type . _Sample.Details . _Sample.Aggregate_sample_number . _Sample.Solvent_system . _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 API . . . 1 $API . . . . . mM . . . . 4487 1 stop_ save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Sample_condition_list.Sf_category sample_conditions _Sample_condition_list.Sf_framecode sample_cond_1 _Sample_condition_list.Entry_ID 4487 _Sample_condition_list.ID 1 _Sample_condition_list.Details . loop_ _Sample_condition_variable.Type _Sample_condition_variable.Val _Sample_condition_variable.Val_err _Sample_condition_variable.Val_units _Sample_condition_variable.Entry_ID _Sample_condition_variable.Sample_condition_list_ID pH 5.8 . n/a 4487 1 pressure 1 . atm 4487 1 temperature 313 . K 4487 1 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_1 _NMR_spectrometer.Entry_ID 4487 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 750 save_ save_NMR_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode NMR_spectrometer_2 _NMR_spectrometer.Entry_ID 4487 _NMR_spectrometer.ID 2 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model ARX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 save_ save_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode spectrometer_list _NMR_spectrometer_list.Entry_ID 4487 _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 NMR_spectrometer_1 Bruker DRX . 750 . . . 4487 1 2 NMR_spectrometer_2 Bruker ARX . 500 . . . 4487 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 4487 _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 DQFCOSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4487 1 2 ECOSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4487 1 3 TOCSY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4487 1 4 NOESY . . . . . . . . . . . 1 $sample_1 . . . 1 $sample_cond_1 . . . . . . . . . . . . . . . . . . . . . 4487 1 stop_ save_ save_NMR_spec_expt__0_1 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_1 _NMR_spec_expt.Entry_ID 4487 _NMR_spec_expt.ID 1 _NMR_spec_expt.Name DQFCOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_2 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_2 _NMR_spec_expt.Entry_ID 4487 _NMR_spec_expt.ID 2 _NMR_spec_expt.Name ECOSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_3 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_3 _NMR_spec_expt.Entry_ID 4487 _NMR_spec_expt.ID 3 _NMR_spec_expt.Name TOCSY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ save_NMR_spec_expt__0_4 _NMR_spec_expt.Sf_category NMR_spectrometer_expt _NMR_spec_expt.Sf_framecode NMR_spec_expt__0_4 _NMR_spec_expt.Entry_ID 4487 _NMR_spec_expt.ID 4 _NMR_spec_expt.Name NOESY _NMR_spec_expt.Type . _NMR_spec_expt.Sample_volume . _NMR_spec_expt.Sample_volume_units . _NMR_spec_expt.NMR_tube_type . _NMR_spec_expt.Sample_spinning_rate . _NMR_spec_expt.Sample_angle . _NMR_spec_expt.NMR_spectrometer_ID . _NMR_spec_expt.NMR_spectrometer_label . _NMR_spec_expt.NMR_spectrometer_probe_ID . _NMR_spec_expt.NMR_spectrometer_probe_label . _NMR_spec_expt.Carrier_freq_switch_time . _NMR_spec_expt.Software_ID . _NMR_spec_expt.Software_label . _NMR_spec_expt.Method_ID . _NMR_spec_expt.Method_label . _NMR_spec_expt.Pulse_seq_accession_BMRB_code . _NMR_spec_expt.Details . save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_one _Chem_shift_reference.Sf_category chem_shift_reference _Chem_shift_reference.Sf_framecode chemical_shift_reference_one _Chem_shift_reference.Entry_ID 4487 _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 . . . . . . ppm . . . . . . . 1 $entry_citation . . 1 $entry_citation 4487 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_chem_shift_set_1 _Assigned_chem_shift_list.Sf_category assigned_chemical_shifts _Assigned_chem_shift_list.Sf_framecode chem_shift_set_1 _Assigned_chem_shift_list.Entry_ID 4487 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Sample_condition_list_ID 1 _Assigned_chem_shift_list.Sample_condition_list_label $sample_cond_1 _Assigned_chem_shift_list.Chem_shift_reference_ID 1 _Assigned_chem_shift_list.Chem_shift_reference_label $chemical_shift_reference_one _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 $sample_1 . 4487 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 2 2 LYS H H 1 8.52 . . 1 . . . . . . . . 4487 1 2 . 1 1 2 2 LYS HA H 1 4.20 . . 1 . . . . . . . . 4487 1 3 . 1 1 2 2 LYS HB2 H 1 1.66 . . 1 . . . . . . . . 4487 1 4 . 1 1 2 2 LYS HB3 H 1 1.66 . . 1 . . . . . . . . 4487 1 5 . 1 1 2 2 LYS HG2 H 1 1.56 . . 1 . . . . . . . . 4487 1 6 . 1 1 2 2 LYS HG3 H 1 1.56 . . 1 . . . . . . . . 4487 1 7 . 1 1 2 2 LYS HD2 H 1 1.30 . . 1 . . . . . . . . 4487 1 8 . 1 1 2 2 LYS HD3 H 1 1.30 . . 1 . . . . . . . . 4487 1 9 . 1 1 2 2 LYS HE2 H 1 2.88 . . 1 . . . . . . . . 4487 1 10 . 1 1 2 2 LYS HE3 H 1 2.88 . . 1 . . . . . . . . 4487 1 11 . 1 1 3 3 ALA H H 1 8.26 . . 1 . . . . . . . . 4487 1 12 . 1 1 3 3 ALA HA H 1 4.25 . . 1 . . . . . . . . 4487 1 13 . 1 1 3 3 ALA HB1 H 1 1.22 . . 1 . . . . . . . . 4487 1 14 . 1 1 3 3 ALA HB2 H 1 1.22 . . 1 . . . . . . . . 4487 1 15 . 1 1 3 3 ALA HB3 H 1 1.22 . . 1 . . . . . . . . 4487 1 16 . 1 1 4 4 CYS H H 1 8.18 . . 1 . . . . . . . . 4487 1 17 . 1 1 4 4 CYS HA H 1 4.72 . . 1 . . . . . . . . 4487 1 18 . 1 1 4 4 CYS HB2 H 1 3.16 . . 2 . . . . . . . . 4487 1 19 . 1 1 4 4 CYS HB3 H 1 2.60 . . 2 . . . . . . . . 4487 1 20 . 1 1 5 5 THR H H 1 8.26 . . 1 . . . . . . . . 4487 1 21 . 1 1 5 5 THR HA H 1 4.23 . . 1 . . . . . . . . 4487 1 22 . 1 1 5 5 THR HB H 1 4.18 . . 1 . . . . . . . . 4487 1 23 . 1 1 5 5 THR HG21 H 1 1.07 . . 1 . . . . . . . . 4487 1 24 . 1 1 5 5 THR HG22 H 1 1.07 . . 1 . . . . . . . . 4487 1 25 . 1 1 5 5 THR HG23 H 1 1.07 . . 1 . . . . . . . . 4487 1 26 . 1 1 6 6 LEU H H 1 8.09 . . 1 . . . . . . . . 4487 1 27 . 1 1 6 6 LEU HA H 1 4.23 . . 1 . . . . . . . . 4487 1 28 . 1 1 6 6 LEU HB2 H 1 1.46 . . 1 . . . . . . . . 4487 1 29 . 1 1 6 6 LEU HB3 H 1 1.46 . . 1 . . . . . . . . 4487 1 30 . 1 1 6 6 LEU HG H 1 1.41 . . 1 . . . . . . . . 4487 1 31 . 1 1 6 6 LEU HD11 H 1 0.76 . . 2 . . . . . . . . 4487 1 32 . 1 1 6 6 LEU HD12 H 1 0.76 . . 2 . . . . . . . . 4487 1 33 . 1 1 6 6 LEU HD13 H 1 0.76 . . 2 . . . . . . . . 4487 1 34 . 1 1 6 6 LEU HD21 H 1 0.67 . . 2 . . . . . . . . 4487 1 35 . 1 1 6 6 LEU HD22 H 1 0.67 . . 2 . . . . . . . . 4487 1 36 . 1 1 6 6 LEU HD23 H 1 0.67 . . 2 . . . . . . . . 4487 1 37 . 1 1 7 7 ASN H H 1 7.78 . . 1 . . . . . . . . 4487 1 38 . 1 1 7 7 ASN HA H 1 4.26 . . 1 . . . . . . . . 4487 1 39 . 1 1 7 7 ASN HB2 H 1 2.55 . . 2 . . . . . . . . 4487 1 40 . 1 1 7 7 ASN HB3 H 1 2.48 . . 2 . . . . . . . . 4487 1 41 . 1 1 7 7 ASN HD21 H 1 7.35 . . 2 . . . . . . . . 4487 1 42 . 1 1 7 7 ASN HD22 H 1 6.81 . . 2 . . . . . . . . 4487 1 43 . 1 1 8 8 CYS H H 1 8.38 . . 1 . . . . . . . . 4487 1 44 . 1 1 8 8 CYS HA H 1 4.19 . . 1 . . . . . . . . 4487 1 45 . 1 1 8 8 CYS HB2 H 1 3.30 . . 2 . . . . . . . . 4487 1 46 . 1 1 8 8 CYS HB3 H 1 2.68 . . 2 . . . . . . . . 4487 1 47 . 1 1 9 9 ASP H H 1 8.83 . . 1 . . . . . . . . 4487 1 48 . 1 1 9 9 ASP HA H 1 4.76 . . 1 . . . . . . . . 4487 1 49 . 1 1 9 9 ASP HB2 H 1 2.90 . . 2 . . . . . . . . 4487 1 50 . 1 1 9 9 ASP HB3 H 1 2.35 . . 2 . . . . . . . . 4487 1 51 . 1 1 10 10 PRO HA H 1 4.33 . . 1 . . . . . . . . 4487 1 52 . 1 1 10 10 PRO HB2 H 1 2.22 . . 2 . . . . . . . . 4487 1 53 . 1 1 10 10 PRO HB3 H 1 1.83 . . 2 . . . . . . . . 4487 1 54 . 1 1 10 10 PRO HG2 H 1 1.92 . . 2 . . . . . . . . 4487 1 55 . 1 1 10 10 PRO HG3 H 1 1.89 . . 2 . . . . . . . . 4487 1 56 . 1 1 10 10 PRO HD2 H 1 3.92 . . 2 . . . . . . . . 4487 1 57 . 1 1 10 10 PRO HD3 H 1 3.85 . . 2 . . . . . . . . 4487 1 58 . 1 1 11 11 ARG H H 1 8.42 . . 1 . . . . . . . . 4487 1 59 . 1 1 11 11 ARG HA H 1 4.01 . . 1 . . . . . . . . 4487 1 60 . 1 1 11 11 ARG HB2 H 1 1.49 . . 1 . . . . . . . . 4487 1 61 . 1 1 11 11 ARG HB3 H 1 1.49 . . 1 . . . . . . . . 4487 1 62 . 1 1 11 11 ARG HG2 H 1 1.61 . . 1 . . . . . . . . 4487 1 63 . 1 1 11 11 ARG HG3 H 1 1.61 . . 1 . . . . . . . . 4487 1 64 . 1 1 11 11 ARG HD2 H 1 3.19 . . 2 . . . . . . . . 4487 1 65 . 1 1 11 11 ARG HD3 H 1 2.95 . . 2 . . . . . . . . 4487 1 66 . 1 1 11 11 ARG HE H 1 7.49 . . 1 . . . . . . . . 4487 1 67 . 1 1 12 12 ILE H H 1 7.39 . . 1 . . . . . . . . 4487 1 68 . 1 1 12 12 ILE HA H 1 3.42 . . 1 . . . . . . . . 4487 1 69 . 1 1 12 12 ILE HB H 1 1.61 . . 1 . . . . . . . . 4487 1 70 . 1 1 12 12 ILE HG21 H 1 0.58 . . 1 . . . . . . . . 4487 1 71 . 1 1 12 12 ILE HG22 H 1 0.58 . . 1 . . . . . . . . 4487 1 72 . 1 1 12 12 ILE HG23 H 1 0.58 . . 1 . . . . . . . . 4487 1 73 . 1 1 12 12 ILE HG12 H 1 1.27 . . 1 . . . . . . . . 4487 1 74 . 1 1 12 12 ILE HG13 H 1 1.27 . . 1 . . . . . . . . 4487 1 75 . 1 1 12 12 ILE HD11 H 1 0.29 . . 1 . . . . . . . . 4487 1 76 . 1 1 12 12 ILE HD12 H 1 0.29 . . 1 . . . . . . . . 4487 1 77 . 1 1 12 12 ILE HD13 H 1 0.29 . . 1 . . . . . . . . 4487 1 78 . 1 1 13 13 ALA H H 1 9.35 . . 1 . . . . . . . . 4487 1 79 . 1 1 13 13 ALA HA H 1 4.64 . . 1 . . . . . . . . 4487 1 80 . 1 1 13 13 ALA HB1 H 1 1.42 . . 1 . . . . . . . . 4487 1 81 . 1 1 13 13 ALA HB2 H 1 1.42 . . 1 . . . . . . . . 4487 1 82 . 1 1 13 13 ALA HB3 H 1 1.42 . . 1 . . . . . . . . 4487 1 83 . 1 1 14 14 TYR H H 1 7.81 . . 1 . . . . . . . . 4487 1 84 . 1 1 14 14 TYR HA H 1 4.98 . . 1 . . . . . . . . 4487 1 85 . 1 1 14 14 TYR HB2 H 1 3.16 . . 2 . . . . . . . . 4487 1 86 . 1 1 14 14 TYR HB3 H 1 2.96 . . 2 . . . . . . . . 4487 1 87 . 1 1 14 14 TYR HD1 H 1 6.71 . . 1 . . . . . . . . 4487 1 88 . 1 1 14 14 TYR HD2 H 1 6.71 . . 1 . . . . . . . . 4487 1 89 . 1 1 14 14 TYR HE1 H 1 6.39 . . 1 . . . . . . . . 4487 1 90 . 1 1 14 14 TYR HE2 H 1 6.39 . . 1 . . . . . . . . 4487 1 91 . 1 1 15 15 GLY H H 1 8.80 . . 1 . . . . . . . . 4487 1 92 . 1 1 15 15 GLY HA3 H 1 5.19 . . 2 . . . . . . . . 4487 1 93 . 1 1 15 15 GLY HA2 H 1 3.30 . . 2 . . . . . . . . 4487 1 94 . 1 1 16 16 VAL H H 1 9.23 . . 1 . . . . . . . . 4487 1 95 . 1 1 16 16 VAL HA H 1 4.32 . . 1 . . . . . . . . 4487 1 96 . 1 1 16 16 VAL HB H 1 2.06 . . 1 . . . . . . . . 4487 1 97 . 1 1 16 16 VAL HG11 H 1 0.96 . . 2 . . . . . . . . 4487 1 98 . 1 1 16 16 VAL HG12 H 1 0.96 . . 2 . . . . . . . . 4487 1 99 . 1 1 16 16 VAL HG13 H 1 0.96 . . 2 . . . . . . . . 4487 1 100 . 1 1 16 16 VAL HG21 H 1 0.88 . . 2 . . . . . . . . 4487 1 101 . 1 1 16 16 VAL HG22 H 1 0.88 . . 2 . . . . . . . . 4487 1 102 . 1 1 16 16 VAL HG23 H 1 0.88 . . 2 . . . . . . . . 4487 1 103 . 1 1 17 17 CYS H H 1 8.92 . . 1 . . . . . . . . 4487 1 104 . 1 1 17 17 CYS HA H 1 5.12 . . 1 . . . . . . . . 4487 1 105 . 1 1 17 17 CYS HB2 H 1 3.11 . . 2 . . . . . . . . 4487 1 106 . 1 1 17 17 CYS HB3 H 1 2.76 . . 2 . . . . . . . . 4487 1 107 . 1 1 18 18 PRO HA H 1 4.25 . . 1 . . . . . . . . 4487 1 108 . 1 1 18 18 PRO HB2 H 1 2.26 . . 2 . . . . . . . . 4487 1 109 . 1 1 18 18 PRO HB3 H 1 1.78 . . 2 . . . . . . . . 4487 1 110 . 1 1 18 18 PRO HG2 H 1 1.98 . . 2 . . . . . . . . 4487 1 111 . 1 1 18 18 PRO HG3 H 1 1.92 . . 2 . . . . . . . . 4487 1 112 . 1 1 18 18 PRO HD2 H 1 3.71 . . 2 . . . . . . . . 4487 1 113 . 1 1 18 18 PRO HD3 H 1 3.62 . . 2 . . . . . . . . 4487 1 114 . 1 1 19 19 ARG H H 1 8.36 . . 1 . . . . . . . . 4487 1 115 . 1 1 19 19 ARG HA H 1 4.10 . . 1 . . . . . . . . 4487 1 116 . 1 1 19 19 ARG HB2 H 1 1.86 . . 2 . . . . . . . . 4487 1 117 . 1 1 19 19 ARG HB3 H 1 1.75 . . 2 . . . . . . . . 4487 1 118 . 1 1 19 19 ARG HG2 H 1 1.47 . . 1 . . . . . . . . 4487 1 119 . 1 1 19 19 ARG HG3 H 1 1.47 . . 1 . . . . . . . . 4487 1 120 . 1 1 19 19 ARG HD2 H 1 3.11 . . 1 . . . . . . . . 4487 1 121 . 1 1 19 19 ARG HD3 H 1 3.11 . . 1 . . . . . . . . 4487 1 122 . 1 1 19 19 ARG HE H 1 7.09 . . 1 . . . . . . . . 4487 1 123 . 1 1 20 20 SER H H 1 7.71 . . 1 . . . . . . . . 4487 1 124 . 1 1 20 20 SER HA H 1 4.42 . . 1 . . . . . . . . 4487 1 125 . 1 1 20 20 SER HB2 H 1 3.72 . . 1 . . . . . . . . 4487 1 126 . 1 1 20 20 SER HB3 H 1 3.72 . . 1 . . . . . . . . 4487 1 127 . 1 1 21 21 GLU H H 1 8.43 . . 1 . . . . . . . . 4487 1 128 . 1 1 21 21 GLU HA H 1 4.25 . . 1 . . . . . . . . 4487 1 129 . 1 1 21 21 GLU HB2 H 1 1.85 . . 1 . . . . . . . . 4487 1 130 . 1 1 21 21 GLU HB3 H 1 1.85 . . 1 . . . . . . . . 4487 1 131 . 1 1 21 21 GLU HG2 H 1 2.27 . . 2 . . . . . . . . 4487 1 132 . 1 1 21 21 GLU HG3 H 1 1.99 . . 2 . . . . . . . . 4487 1 133 . 1 1 22 22 GLU H H 1 8.27 . . 1 . . . . . . . . 4487 1 134 . 1 1 22 22 GLU HA H 1 4.21 . . 1 . . . . . . . . 4487 1 135 . 1 1 22 22 GLU HB2 H 1 1.95 . . 2 . . . . . . . . 4487 1 136 . 1 1 22 22 GLU HB3 H 1 1.85 . . 2 . . . . . . . . 4487 1 137 . 1 1 22 22 GLU HG2 H 1 2.25 . . 1 . . . . . . . . 4487 1 138 . 1 1 22 22 GLU HG3 H 1 2.25 . . 1 . . . . . . . . 4487 1 139 . 1 1 23 23 LYS H H 1 8.31 . . 1 . . . . . . . . 4487 1 140 . 1 1 23 23 LYS HA H 1 4.25 . . 1 . . . . . . . . 4487 1 141 . 1 1 23 23 LYS HB2 H 1 1.69 . . 2 . . . . . . . . 4487 1 142 . 1 1 23 23 LYS HB3 H 1 1.63 . . 2 . . . . . . . . 4487 1 143 . 1 1 23 23 LYS HG2 H 1 1.26 . . 1 . . . . . . . . 4487 1 144 . 1 1 23 23 LYS HG3 H 1 1.26 . . 1 . . . . . . . . 4487 1 145 . 1 1 23 23 LYS HD2 H 1 1.51 . . 1 . . . . . . . . 4487 1 146 . 1 1 23 23 LYS HD3 H 1 1.51 . . 1 . . . . . . . . 4487 1 147 . 1 1 23 23 LYS HE2 H 1 2.84 . . 1 . . . . . . . . 4487 1 148 . 1 1 23 23 LYS HE3 H 1 2.84 . . 1 . . . . . . . . 4487 1 149 . 1 1 24 24 LYS H H 1 8.18 . . 1 . . . . . . . . 4487 1 150 . 1 1 24 24 LYS HA H 1 4.08 . . 1 . . . . . . . . 4487 1 151 . 1 1 24 24 LYS HB2 H 1 1.54 . . 1 . . . . . . . . 4487 1 152 . 1 1 24 24 LYS HB3 H 1 1.54 . . 1 . . . . . . . . 4487 1 153 . 1 1 24 24 LYS HG2 H 1 1.16 . . 2 . . . . . . . . 4487 1 154 . 1 1 24 24 LYS HG3 H 1 1.07 . . 2 . . . . . . . . 4487 1 155 . 1 1 24 24 LYS HD2 H 1 1.39 . . 1 . . . . . . . . 4487 1 156 . 1 1 24 24 LYS HD3 H 1 1.39 . . 1 . . . . . . . . 4487 1 157 . 1 1 24 24 LYS HE2 H 1 2.70 . . 1 . . . . . . . . 4487 1 158 . 1 1 24 24 LYS HE3 H 1 2.70 . . 1 . . . . . . . . 4487 1 159 . 1 1 25 25 ASN H H 1 8.34 . . 1 . . . . . . . . 4487 1 160 . 1 1 25 25 ASN HA H 1 4.58 . . 1 . . . . . . . . 4487 1 161 . 1 1 25 25 ASN HB2 H 1 2.70 . . 2 . . . . . . . . 4487 1 162 . 1 1 25 25 ASN HB3 H 1 2.62 . . 2 . . . . . . . . 4487 1 163 . 1 1 25 25 ASN HD21 H 1 7.36 . . 2 . . . . . . . . 4487 1 164 . 1 1 25 25 ASN HD22 H 1 6.68 . . 2 . . . . . . . . 4487 1 165 . 1 1 26 26 ASP H H 1 7.93 . . 1 . . . . . . . . 4487 1 166 . 1 1 26 26 ASP HA H 1 4.65 . . 1 . . . . . . . . 4487 1 167 . 1 1 26 26 ASP HB2 H 1 2.65 . . 1 . . . . . . . . 4487 1 168 . 1 1 26 26 ASP HB3 H 1 2.65 . . 1 . . . . . . . . 4487 1 169 . 1 1 27 27 ARG H H 1 8.22 . . 1 . . . . . . . . 4487 1 170 . 1 1 27 27 ARG HA H 1 4.52 . . 1 . . . . . . . . 4487 1 171 . 1 1 27 27 ARG HB2 H 1 1.79 . . 2 . . . . . . . . 4487 1 172 . 1 1 27 27 ARG HB3 H 1 1.72 . . 2 . . . . . . . . 4487 1 173 . 1 1 27 27 ARG HG2 H 1 1.63 . . 2 . . . . . . . . 4487 1 174 . 1 1 27 27 ARG HG3 H 1 1.56 . . 2 . . . . . . . . 4487 1 175 . 1 1 27 27 ARG HD2 H 1 3.16 . . 1 . . . . . . . . 4487 1 176 . 1 1 27 27 ARG HD3 H 1 3.16 . . 1 . . . . . . . . 4487 1 177 . 1 1 27 27 ARG HE H 1 7.20 . . 1 . . . . . . . . 4487 1 178 . 1 1 28 28 ILE H H 1 7.80 . . 1 . . . . . . . . 4487 1 179 . 1 1 28 28 ILE HA H 1 4.24 . . 1 . . . . . . . . 4487 1 180 . 1 1 28 28 ILE HB H 1 1.69 . . 1 . . . . . . . . 4487 1 181 . 1 1 28 28 ILE HG21 H 1 0.76 . . 1 . . . . . . . . 4487 1 182 . 1 1 28 28 ILE HG22 H 1 0.76 . . 1 . . . . . . . . 4487 1 183 . 1 1 28 28 ILE HG23 H 1 0.76 . . 1 . . . . . . . . 4487 1 184 . 1 1 28 28 ILE HG12 H 1 1.20 . . 2 . . . . . . . . 4487 1 185 . 1 1 28 28 ILE HG13 H 1 0.94 . . 2 . . . . . . . . 4487 1 186 . 1 1 28 28 ILE HD11 H 1 0.81 . . 1 . . . . . . . . 4487 1 187 . 1 1 28 28 ILE HD12 H 1 0.81 . . 1 . . . . . . . . 4487 1 188 . 1 1 28 28 ILE HD13 H 1 0.81 . . 1 . . . . . . . . 4487 1 189 . 1 1 29 29 CYS H H 1 8.18 . . 1 . . . . . . . . 4487 1 190 . 1 1 29 29 CYS HA H 1 4.89 . . 1 . . . . . . . . 4487 1 191 . 1 1 29 29 CYS HB2 H 1 3.17 . . 2 . . . . . . . . 4487 1 192 . 1 1 29 29 CYS HB3 H 1 2.79 . . 2 . . . . . . . . 4487 1 193 . 1 1 30 30 THR H H 1 8.80 . . 1 . . . . . . . . 4487 1 194 . 1 1 30 30 THR HA H 1 4.34 . . 1 . . . . . . . . 4487 1 195 . 1 1 30 30 THR HB H 1 3.79 . . 1 . . . . . . . . 4487 1 196 . 1 1 30 30 THR HG21 H 1 0.33 . . 1 . . . . . . . . 4487 1 197 . 1 1 30 30 THR HG22 H 1 0.33 . . 1 . . . . . . . . 4487 1 198 . 1 1 30 30 THR HG23 H 1 0.33 . . 1 . . . . . . . . 4487 1 199 . 1 1 31 31 ASN H H 1 8.33 . . 1 . . . . . . . . 4487 1 200 . 1 1 31 31 ASN HA H 1 4.46 . . 1 . . . . . . . . 4487 1 201 . 1 1 31 31 ASN HB2 H 1 3.06 . . 2 . . . . . . . . 4487 1 202 . 1 1 31 31 ASN HB3 H 1 2.65 . . 2 . . . . . . . . 4487 1 203 . 1 1 32 32 CYS H H 1 9.19 . . 1 . . . . . . . . 4487 1 204 . 1 1 32 32 CYS HA H 1 3.62 . . 1 . . . . . . . . 4487 1 205 . 1 1 32 32 CYS HB2 H 1 3.05 . . 2 . . . . . . . . 4487 1 206 . 1 1 32 32 CYS HB3 H 1 2.64 . . 2 . . . . . . . . 4487 1 207 . 1 1 33 33 CYS H H 1 7.79 . . 1 . . . . . . . . 4487 1 208 . 1 1 33 33 CYS HA H 1 4.12 . . 1 . . . . . . . . 4487 1 209 . 1 1 33 33 CYS HB2 H 1 3.20 . . 2 . . . . . . . . 4487 1 210 . 1 1 33 33 CYS HB3 H 1 2.69 . . 2 . . . . . . . . 4487 1 211 . 1 1 34 34 ALA H H 1 8.19 . . 1 . . . . . . . . 4487 1 212 . 1 1 34 34 ALA HA H 1 3.91 . . 1 . . . . . . . . 4487 1 213 . 1 1 34 34 ALA HB1 H 1 1.14 . . 1 . . . . . . . . 4487 1 214 . 1 1 34 34 ALA HB2 H 1 1.14 . . 1 . . . . . . . . 4487 1 215 . 1 1 34 34 ALA HB3 H 1 1.14 . . 1 . . . . . . . . 4487 1 216 . 1 1 35 35 GLY H H 1 7.83 . . 1 . . . . . . . . 4487 1 217 . 1 1 35 35 GLY HA3 H 1 3.90 . . 2 . . . . . . . . 4487 1 218 . 1 1 35 35 GLY HA2 H 1 3.33 . . 2 . . . . . . . . 4487 1 219 . 1 1 36 36 THR H H 1 8.10 . . 1 . . . . . . . . 4487 1 220 . 1 1 36 36 THR HA H 1 4.18 . . 1 . . . . . . . . 4487 1 221 . 1 1 36 36 THR HB H 1 4.15 . . 1 . . . . . . . . 4487 1 222 . 1 1 36 36 THR HG21 H 1 1.26 . . 1 . . . . . . . . 4487 1 223 . 1 1 36 36 THR HG22 H 1 1.26 . . 1 . . . . . . . . 4487 1 224 . 1 1 36 36 THR HG23 H 1 1.26 . . 1 . . . . . . . . 4487 1 225 . 1 1 37 37 LYS H H 1 9.34 . . 1 . . . . . . . . 4487 1 226 . 1 1 37 37 LYS HA H 1 3.96 . . 1 . . . . . . . . 4487 1 227 . 1 1 37 37 LYS HB2 H 1 1.58 . . 1 . . . . . . . . 4487 1 228 . 1 1 37 37 LYS HB3 H 1 1.58 . . 1 . . . . . . . . 4487 1 229 . 1 1 37 37 LYS HG2 H 1 1.46 . . 1 . . . . . . . . 4487 1 230 . 1 1 37 37 LYS HG3 H 1 1.46 . . 1 . . . . . . . . 4487 1 231 . 1 1 37 37 LYS HD2 H 1 1.31 . . 1 . . . . . . . . 4487 1 232 . 1 1 37 37 LYS HD3 H 1 1.31 . . 1 . . . . . . . . 4487 1 233 . 1 1 37 37 LYS HE2 H 1 2.87 . . 1 . . . . . . . . 4487 1 234 . 1 1 37 37 LYS HE3 H 1 2.87 . . 1 . . . . . . . . 4487 1 235 . 1 1 38 38 GLY H H 1 8.55 . . 1 . . . . . . . . 4487 1 236 . 1 1 38 38 GLY HA3 H 1 4.23 . . 2 . . . . . . . . 4487 1 237 . 1 1 38 38 GLY HA2 H 1 3.52 . . 2 . . . . . . . . 4487 1 238 . 1 1 39 39 CYS H H 1 8.25 . . 1 . . . . . . . . 4487 1 239 . 1 1 39 39 CYS HA H 1 4.98 . . 1 . . . . . . . . 4487 1 240 . 1 1 39 39 CYS HB2 H 1 3.68 . . 2 . . . . . . . . 4487 1 241 . 1 1 39 39 CYS HB3 H 1 1.86 . . 2 . . . . . . . . 4487 1 242 . 1 1 40 40 LYS H H 1 8.19 . . 1 . . . . . . . . 4487 1 243 . 1 1 40 40 LYS HA H 1 4.31 . . 1 . . . . . . . . 4487 1 244 . 1 1 40 40 LYS HB2 H 1 1.77 . . 1 . . . . . . . . 4487 1 245 . 1 1 40 40 LYS HB3 H 1 1.77 . . 1 . . . . . . . . 4487 1 246 . 1 1 40 40 LYS HG2 H 1 1.57 . . 1 . . . . . . . . 4487 1 247 . 1 1 40 40 LYS HG3 H 1 1.57 . . 1 . . . . . . . . 4487 1 248 . 1 1 40 40 LYS HD2 H 1 1.60 . . 1 . . . . . . . . 4487 1 249 . 1 1 40 40 LYS HD3 H 1 1.60 . . 1 . . . . . . . . 4487 1 250 . 1 1 40 40 LYS HE2 H 1 2.72 . . 1 . . . . . . . . 4487 1 251 . 1 1 40 40 LYS HE3 H 1 2.72 . . 1 . . . . . . . . 4487 1 252 . 1 1 41 41 TYR H H 1 8.25 . . 1 . . . . . . . . 4487 1 253 . 1 1 41 41 TYR HA H 1 4.95 . . 1 . . . . . . . . 4487 1 254 . 1 1 41 41 TYR HB2 H 1 2.61 . . 2 . . . . . . . . 4487 1 255 . 1 1 41 41 TYR HB3 H 1 2.49 . . 2 . . . . . . . . 4487 1 256 . 1 1 41 41 TYR HD1 H 1 6.71 . . 1 . . . . . . . . 4487 1 257 . 1 1 41 41 TYR HD2 H 1 6.71 . . 1 . . . . . . . . 4487 1 258 . 1 1 41 41 TYR HE1 H 1 6.40 . . 1 . . . . . . . . 4487 1 259 . 1 1 41 41 TYR HE2 H 1 6.40 . . 1 . . . . . . . . 4487 1 260 . 1 1 42 42 PHE H H 1 8.50 . . 1 . . . . . . . . 4487 1 261 . 1 1 42 42 PHE HA H 1 5.01 . . 1 . . . . . . . . 4487 1 262 . 1 1 42 42 PHE HB2 H 1 2.65 . . 2 . . . . . . . . 4487 1 263 . 1 1 42 42 PHE HB3 H 1 1.34 . . 2 . . . . . . . . 4487 1 264 . 1 1 42 42 PHE HD1 H 1 6.81 . . 1 . . . . . . . . 4487 1 265 . 1 1 42 42 PHE HD2 H 1 6.81 . . 1 . . . . . . . . 4487 1 266 . 1 1 42 42 PHE HE1 H 1 7.20 . . 1 . . . . . . . . 4487 1 267 . 1 1 42 42 PHE HE2 H 1 7.20 . . 1 . . . . . . . . 4487 1 268 . 1 1 42 42 PHE HZ H 1 7.15 . . 1 . . . . . . . . 4487 1 269 . 1 1 43 43 SER H H 1 9.01 . . 1 . . . . . . . . 4487 1 270 . 1 1 43 43 SER HA H 1 5.10 . . 1 . . . . . . . . 4487 1 271 . 1 1 43 43 SER HB2 H 1 4.09 . . 2 . . . . . . . . 4487 1 272 . 1 1 43 43 SER HB3 H 1 3.95 . . 2 . . . . . . . . 4487 1 273 . 1 1 44 44 ASP H H 1 8.79 . . 1 . . . . . . . . 4487 1 274 . 1 1 44 44 ASP HA H 1 4.24 . . 1 . . . . . . . . 4487 1 275 . 1 1 44 44 ASP HB2 H 1 2.79 . . 2 . . . . . . . . 4487 1 276 . 1 1 44 44 ASP HB3 H 1 2.65 . . 2 . . . . . . . . 4487 1 277 . 1 1 45 45 ASP H H 1 7.81 . . 1 . . . . . . . . 4487 1 278 . 1 1 45 45 ASP HA H 1 4.81 . . 1 . . . . . . . . 4487 1 279 . 1 1 45 45 ASP HB2 H 1 3.84 . . 2 . . . . . . . . 4487 1 280 . 1 1 45 45 ASP HB3 H 1 3.67 . . 2 . . . . . . . . 4487 1 281 . 1 1 46 46 GLY H H 1 8.39 . . 1 . . . . . . . . 4487 1 282 . 1 1 46 46 GLY HA3 H 1 4.19 . . 2 . . . . . . . . 4487 1 283 . 1 1 46 46 GLY HA2 H 1 3.82 . . 2 . . . . . . . . 4487 1 284 . 1 1 47 47 THR H H 1 7.86 . . 1 . . . . . . . . 4487 1 285 . 1 1 47 47 THR HA H 1 4.15 . . 1 . . . . . . . . 4487 1 286 . 1 1 47 47 THR HB H 1 4.09 . . 1 . . . . . . . . 4487 1 287 . 1 1 47 47 THR HG21 H 1 1.18 . . 1 . . . . . . . . 4487 1 288 . 1 1 47 47 THR HG22 H 1 1.18 . . 1 . . . . . . . . 4487 1 289 . 1 1 47 47 THR HG23 H 1 1.18 . . 1 . . . . . . . . 4487 1 290 . 1 1 48 48 PHE H H 1 8.96 . . 1 . . . . . . . . 4487 1 291 . 1 1 48 48 PHE HA H 1 3.79 . . 1 . . . . . . . . 4487 1 292 . 1 1 48 48 PHE HB2 H 1 3.07 . . 2 . . . . . . . . 4487 1 293 . 1 1 48 48 PHE HB3 H 1 2.72 . . 2 . . . . . . . . 4487 1 294 . 1 1 48 48 PHE HD1 H 1 6.54 . . 1 . . . . . . . . 4487 1 295 . 1 1 48 48 PHE HD2 H 1 6.54 . . 1 . . . . . . . . 4487 1 296 . 1 1 48 48 PHE HE1 H 1 7.07 . . 1 . . . . . . . . 4487 1 297 . 1 1 48 48 PHE HE2 H 1 7.07 . . 1 . . . . . . . . 4487 1 298 . 1 1 48 48 PHE HZ H 1 6.80 . . 1 . . . . . . . . 4487 1 299 . 1 1 49 49 VAL H H 1 8.41 . . 1 . . . . . . . . 4487 1 300 . 1 1 49 49 VAL HA H 1 3.52 . . 1 . . . . . . . . 4487 1 301 . 1 1 49 49 VAL HB H 1 1.13 . . 1 . . . . . . . . 4487 1 302 . 1 1 49 49 VAL HG11 H 1 0.53 . . 2 . . . . . . . . 4487 1 303 . 1 1 49 49 VAL HG12 H 1 0.53 . . 2 . . . . . . . . 4487 1 304 . 1 1 49 49 VAL HG13 H 1 0.53 . . 2 . . . . . . . . 4487 1 305 . 1 1 49 49 VAL HG21 H 1 0.42 . . 2 . . . . . . . . 4487 1 306 . 1 1 49 49 VAL HG22 H 1 0.42 . . 2 . . . . . . . . 4487 1 307 . 1 1 49 49 VAL HG23 H 1 0.42 . . 2 . . . . . . . . 4487 1 308 . 1 1 50 50 CYS H H 1 6.27 . . 1 . . . . . . . . 4487 1 309 . 1 1 50 50 CYS HA H 1 4.15 . . 1 . . . . . . . . 4487 1 310 . 1 1 50 50 CYS HB2 H 1 3.53 . . 2 . . . . . . . . 4487 1 311 . 1 1 50 50 CYS HB3 H 1 3.10 . . 2 . . . . . . . . 4487 1 312 . 1 1 51 51 GLU H H 1 8.74 . . 1 . . . . . . . . 4487 1 313 . 1 1 51 51 GLU HA H 1 5.24 . . 1 . . . . . . . . 4487 1 314 . 1 1 51 51 GLU HB2 H 1 2.07 . . 2 . . . . . . . . 4487 1 315 . 1 1 51 51 GLU HB3 H 1 1.98 . . 2 . . . . . . . . 4487 1 316 . 1 1 51 51 GLU HG2 H 1 2.65 . . 2 . . . . . . . . 4487 1 317 . 1 1 51 51 GLU HG3 H 1 2.46 . . 2 . . . . . . . . 4487 1 318 . 1 1 52 52 GLY H H 1 7.92 . . 1 . . . . . . . . 4487 1 319 . 1 1 52 52 GLY HA3 H 1 4.29 . . 2 . . . . . . . . 4487 1 320 . 1 1 52 52 GLY HA2 H 1 3.37 . . 2 . . . . . . . . 4487 1 321 . 1 1 53 53 GLU H H 1 6.83 . . 1 . . . . . . . . 4487 1 322 . 1 1 53 53 GLU HA H 1 4.48 . . 1 . . . . . . . . 4487 1 323 . 1 1 53 53 GLU HB2 H 1 2.23 . . 1 . . . . . . . . 4487 1 324 . 1 1 53 53 GLU HB3 H 1 2.23 . . 1 . . . . . . . . 4487 1 325 . 1 1 53 53 GLU HG2 H 1 2.49 . . 1 . . . . . . . . 4487 1 326 . 1 1 53 53 GLU HG3 H 1 2.49 . . 1 . . . . . . . . 4487 1 327 . 1 1 54 54 SER H H 1 9.03 . . 1 . . . . . . . . 4487 1 328 . 1 1 54 54 SER HA H 1 4.43 . . 1 . . . . . . . . 4487 1 329 . 1 1 54 54 SER HB2 H 1 3.74 . . 1 . . . . . . . . 4487 1 330 . 1 1 54 54 SER HB3 H 1 3.74 . . 1 . . . . . . . . 4487 1 stop_ save_