data_15751 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15751 _Entry.Title ; SYNTHESIS, STRUCTURE AND ACTIVITIES OF AN ORAL MUCOSAL ALPHA-DEFENSIN FROM RHESUS MACAQUE ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-05-02 _Entry.Accession_date 2008-05-02 _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination author _Entry.NMR_STAR_version 3.1.1.61 _Entry.Original_NMR_STAR_version 3.0.8.116 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Details 'This protein is an Musocal ALPHA-DEFENSIN from Rhesus Macaque.' _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 Sheeja Vasudevan . V. . 15751 2 Jun Yuan . . . 15751 3 George Osapay . . . 15751 4 Patti Tran . . . 15751 5 Kenneth Tai . . . 15751 6 Michael Selsted . . . 15751 7 Melanie Cocco . J. . 15751 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15751 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '1H chemical shifts' 188 15751 stop_ loop_ _Release.Release_number _Release.Format_type _Release.Format_version _Release.Date _Release.Submission_date _Release.Type _Release.Author _Release.Detail _Release.Entry_ID 3 . . 2010-06-02 2008-05-02 update BMRB 'edit assembly name' 15751 2 . . 2009-02-23 2008-05-02 update BMRB 'complete entry citation' 15751 1 . . 2008-11-12 2008-05-02 original author 'original release' 15751 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2K1I 'This entry contains an ensemble of ten structures of this system' 15751 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15751 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18930922 _Citation.Full_citation . _Citation.Title 'Synthesis, structure and activities of an oral mucosal alpha-defensin from rhesus macaque' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full . _Citation.Journal_volume 283 _Citation.Journal_issue 51 _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 35869 _Citation.Page_last 35877 _Citation.Year 2008 _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 Sheeja Vasudevan . . . 15751 1 2 Jun Yuan . . . 15751 1 3 George Osapay . . . 15751 1 4 Patti Tran . . . 15751 1 5 Kenneth Tai . . . 15751 1 6 Warren Liang . . . 15751 1 7 Vasanth Kumar . . . 15751 1 8 Michael Selsted . E. . 15751 1 9 Melanie Cocco . J. . 15751 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID 'Antimicrobial peptide' 15751 1 'anti parallel beta sheet' 15751 1 defensin 15751 1 'rhesus macaque' 15751 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15751 _Assembly.ID 1 _Assembly.Name ROAD-1 _Assembly.BMRB_code . _Assembly.Number_of_components 1 _Assembly.Organic_ligands . _Assembly.Metal_ions . _Assembly.Non_standard_bonds no _Assembly.Ambiguous_conformational_states . _Assembly.Ambiguous_chem_comp_sites . _Assembly.Molecules_in_chemical_exchange . _Assembly.Paramagnetic no _Assembly.Thiol_state . _Assembly.Molecular_mass 3754.39 _Assembly.Enzyme_commission_number . _Assembly.Details 'This peptide has anti-microbial activity and is found in the oral mucosa of Rhesus Macaque.' _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 ROAD-1 1 $ROAD-1 A . yes native no no . . . 15751 1 stop_ loop_ _Assembly_db_link.Author_supplied _Assembly_db_link.Database_code _Assembly_db_link.Accession_code _Assembly_db_link.Entry_mol_code _Assembly_db_link.Entry_mol_name _Assembly_db_link.Entry_experimental_method _Assembly_db_link.Entry_structure_resolution _Assembly_db_link.Entry_relation_type _Assembly_db_link.Entry_details _Assembly_db_link.Entry_ID _Assembly_db_link.Assembly_ID yes PDB 2K1I . . 'solution NMR' . . . 15751 1 stop_ loop_ _Assembly_bio_function.Biological_function _Assembly_bio_function.Entry_ID _Assembly_bio_function.Assembly_ID 'anti-microbial peptide' 15751 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_ROAD-1 _Entity.Sf_category entity _Entity.Sf_framecode ROAD-1 _Entity.Entry_ID 15751 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name ROAD-1 _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 ; RRTCHCRSRCLRRESNSGSC NINGRIFSLCCR ; _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 32 _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 3754.392 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date 2015-11-26 loop_ _Entity_db_link.Ordinal _Entity_db_link.Author_supplied _Entity_db_link.Database_code _Entity_db_link.Accession_code _Entity_db_link.Entry_mol_code _Entity_db_link.Entry_mol_name _Entity_db_link.Entry_experimental_method _Entity_db_link.Entry_structure_resolution _Entity_db_link.Entry_relation_type _Entity_db_link.Entry_details _Entity_db_link.Chimera_segment_ID _Entity_db_link.Seq_query_to_submitted_percent _Entity_db_link.Seq_subject_length _Entity_db_link.Seq_identity _Entity_db_link.Seq_positive _Entity_db_link.Seq_homology_expectation_val _Entity_db_link.Seq_align_begin _Entity_db_link.Seq_align_end _Entity_db_link.Seq_difference_details _Entity_db_link.Seq_alignment_details _Entity_db_link.Entry_ID _Entity_db_link.Entity_ID 1 no PDB 2K1I . "Synthesis, Structure And Activities Of An Oral Mucosal Alpha-defensin From Rhesus Macaque" . . . . . 100.00 32 100.00 100.00 5.66e-11 . . . . 15751 1 2 no GB ACF98291 . "oral alpha defensin 1 precursor [Macaca mulatta]" . . . . . 100.00 93 100.00 100.00 1.73e-12 . . . . 15751 1 3 no REF NP_001124531 . "oral alpha defensin 1 precursor [Macaca mulatta]" . . . . . 100.00 93 100.00 100.00 1.73e-12 . . . . 15751 1 stop_ loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'Antimicrobial peptide' 15751 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 . ARG . 15751 1 2 . ARG . 15751 1 3 . THR . 15751 1 4 . CYS . 15751 1 5 . HIS . 15751 1 6 . CYS . 15751 1 7 . ARG . 15751 1 8 . SER . 15751 1 9 . ARG . 15751 1 10 . CYS . 15751 1 11 . LEU . 15751 1 12 . ARG . 15751 1 13 . ARG . 15751 1 14 . GLU . 15751 1 15 . SER . 15751 1 16 . ASN . 15751 1 17 . SER . 15751 1 18 . GLY . 15751 1 19 . SER . 15751 1 20 . CYS . 15751 1 21 . ASN . 15751 1 22 . ILE . 15751 1 23 . ASN . 15751 1 24 . GLY . 15751 1 25 . ARG . 15751 1 26 . ILE . 15751 1 27 . PHE . 15751 1 28 . SER . 15751 1 29 . LEU . 15751 1 30 . CYS . 15751 1 31 . CYS . 15751 1 32 . ARG . 15751 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 . ARG 1 1 15751 1 . ARG 2 2 15751 1 . THR 3 3 15751 1 . CYS 4 4 15751 1 . HIS 5 5 15751 1 . CYS 6 6 15751 1 . ARG 7 7 15751 1 . SER 8 8 15751 1 . ARG 9 9 15751 1 . CYS 10 10 15751 1 . LEU 11 11 15751 1 . ARG 12 12 15751 1 . ARG 13 13 15751 1 . GLU 14 14 15751 1 . SER 15 15 15751 1 . ASN 16 16 15751 1 . SER 17 17 15751 1 . GLY 18 18 15751 1 . SER 19 19 15751 1 . CYS 20 20 15751 1 . ASN 21 21 15751 1 . ILE 22 22 15751 1 . ASN 23 23 15751 1 . GLY 24 24 15751 1 . ARG 25 25 15751 1 . ILE 26 26 15751 1 . PHE 27 27 15751 1 . SER 28 28 15751 1 . LEU 29 29 15751 1 . CYS 30 30 15751 1 . CYS 31 31 15751 1 . ARG 32 32 15751 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 15751 _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 $ROAD-1 . 9544 organism . 'rhesus macaque' 'rhesus monkey' . . Eukaryota Metazoa rhesus macaque . . . . . . . . . . . . . . . . . . . . . 15751 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 15751 _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 $ROAD-1 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15751 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15751 _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 ROAD-1 'natural abundance' . . 1 $ROAD-1 . . 0.3 . . mM . . . . 15751 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 15751 _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' 0.05 . M 15751 1 pH 3.8 . pH 15751 1 pressure 1 . atm 15751 1 temperature 303 . K 15751 1 stop_ save_ ############################ # Computer software used # ############################ save_NMRDraw _Software.Sf_category software _Software.Sf_framecode NMRDraw _Software.Entry_ID 15751 _Software.ID 1 _Software.Name NMRDraw _Software.Version 2.2 _Software.Details 'NmrDraw was used for processing the raw data.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID CCPN . . 15751 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID processing 15751 1 stop_ save_ save_Analysis _Software.Sf_category software _Software.Sf_framecode Analysis _Software.Entry_ID 15751 _Software.ID 2 _Software.Name Analysis _Software.Version 1.0 _Software.Details 'Analysis was used for assigning the protein.' loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . 15751 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15751 2 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 15751 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Varian _NMR_spectrometer.Model INOVA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 800 save_ save_NMR_spectrometer_list _NMR_spectrometer_list.Sf_category NMR_spectrometer_list _NMR_spectrometer_list.Sf_framecode NMR_spectrometer_list _NMR_spectrometer_list.Entry_ID 15751 _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 Varian INOVA . 800 . . . 15751 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 15751 _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 . . . . . . . . . . . . . . . . 15751 1 2 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15751 1 3 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15751 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 15751 _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 4.75 internal direct 1.0 . . . . . . . . . 15751 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 15751 _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' . . . 15751 1 2 '2D 1H-1H NOESY' . . . 15751 1 3 '2D DQF-COSY' . . . 15751 1 stop_ loop_ _Chem_shift_software.Software_ID _Chem_shift_software.Software_label _Chem_shift_software.Method_ID _Chem_shift_software.Method_label _Chem_shift_software.Entry_ID _Chem_shift_software.Assigned_chem_shift_list_ID 2 $Analysis . . 15751 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 ARG HH21 H 1 1.233 0.000 . 1 . . . . 1 ARG HH21 . 15751 1 2 . 1 1 1 1 ARG HH22 H 1 1.233 0.000 . 1 . . . . 1 ARG HH22 . 15751 1 3 . 1 1 3 3 THR H H 1 8.956 0.002 . 1 . . . . 3 THR H . 15751 1 4 . 1 1 3 3 THR HA H 1 4.479 0.003 . 1 . . . . 3 THR HA . 15751 1 5 . 1 1 3 3 THR HB H 1 4.083 0.004 . 1 . . . . 3 THR HB . 15751 1 6 . 1 1 3 3 THR HG1 H 1 4.725 0.001 . 1 . . . . 3 THR HG1 . 15751 1 7 . 1 1 3 3 THR HG21 H 1 1.187 0.001 . 1 . . . . 3 THR HG21 . 15751 1 8 . 1 1 3 3 THR HG22 H 1 1.187 0.001 . 1 . . . . 3 THR HG22 . 15751 1 9 . 1 1 3 3 THR HG23 H 1 1.187 0.001 . 1 . . . . 3 THR HG23 . 15751 1 10 . 1 1 4 4 CYS H H 1 8.708 0.002 . 1 . . . . 4 CYS H . 15751 1 11 . 1 1 4 4 CYS HA H 1 5.689 0.003 . 1 . . . . 4 CYS HA . 15751 1 12 . 1 1 4 4 CYS HB2 H 1 2.509 0.006 . 2 . . . . 4 CYS HB2 . 15751 1 13 . 1 1 4 4 CYS HB3 H 1 3.066 0.007 . 2 . . . . 4 CYS HB3 . 15751 1 14 . 1 1 5 5 HIS H H 1 9.089 0.003 . 1 . . . . 5 HIS H . 15751 1 15 . 1 1 5 5 HIS HA H 1 4.660 0.004 . 1 . . . . 5 HIS HA . 15751 1 16 . 1 1 5 5 HIS HB2 H 1 2.641 0.006 . 2 . . . . 5 HIS HB2 . 15751 1 17 . 1 1 5 5 HIS HB3 H 1 3.158 0.005 . 2 . . . . 5 HIS HB3 . 15751 1 18 . 1 1 5 5 HIS HD1 H 1 7.377 0.003 . 1 . . . . 5 HIS HD1 . 15751 1 19 . 1 1 5 5 HIS HE1 H 1 8.434 0.007 . 1 . . . . 5 HIS HE1 . 15751 1 20 . 1 1 6 6 CYS H H 1 9.157 0.001 . 1 . . . . 6 CYS H . 15751 1 21 . 1 1 6 6 CYS HA H 1 5.439 0.018 . 1 . . . . 6 CYS HA . 15751 1 22 . 1 1 6 6 CYS HB2 H 1 2.666 0.006 . 2 . . . . 6 CYS HB2 . 15751 1 23 . 1 1 6 6 CYS HB3 H 1 2.924 0.005 . 2 . . . . 6 CYS HB3 . 15751 1 24 . 1 1 7 7 ARG H H 1 9.648 0.003 . 1 . . . . 7 ARG H . 15751 1 25 . 1 1 7 7 ARG HA H 1 4.874 0.002 . 1 . . . . 7 ARG HA . 15751 1 26 . 1 1 7 7 ARG HB2 H 1 1.842 0.013 . 1 . . . . 7 ARG HB2 . 15751 1 27 . 1 1 7 7 ARG HB3 H 1 1.824 0.006 . 1 . . . . 7 ARG HB3 . 15751 1 28 . 1 1 7 7 ARG HD2 H 1 3.226 0.002 . 1 . . . . 7 ARG HD2 . 15751 1 29 . 1 1 7 7 ARG HD3 H 1 3.238 0.000 . 1 . . . . 7 ARG HD3 . 15751 1 30 . 1 1 7 7 ARG HE H 1 5.445 0.001 . 1 . . . . 7 ARG HE . 15751 1 31 . 1 1 7 7 ARG HG2 H 1 1.571 0.005 . 1 . . . . 7 ARG HG2 . 15751 1 32 . 1 1 7 7 ARG HG3 H 1 1.566 0.005 . 1 . . . . 7 ARG HG3 . 15751 1 33 . 1 1 7 7 ARG HH11 H 1 4.727 0.000 . 1 . . . . 7 ARG HH11 . 15751 1 34 . 1 1 7 7 ARG HH12 H 1 4.727 0.000 . 1 . . . . 7 ARG HH12 . 15751 1 35 . 1 1 7 7 ARG HH21 H 1 1.815 0.000 . 1 . . . . 7 ARG HH21 . 15751 1 36 . 1 1 7 7 ARG HH22 H 1 1.815 0.000 . 1 . . . . 7 ARG HH22 . 15751 1 37 . 1 1 8 8 SER H H 1 8.962 0.000 . 1 . . . . 8 SER H . 15751 1 38 . 1 1 8 8 SER HA H 1 4.227 0.005 . 1 . . . . 8 SER HA . 15751 1 39 . 1 1 8 8 SER HB2 H 1 3.760 0.005 . 2 . . . . 8 SER HB2 . 15751 1 40 . 1 1 8 8 SER HB3 H 1 3.878 0.005 . 2 . . . . 8 SER HB3 . 15751 1 41 . 1 1 9 9 ARG H H 1 7.112 0.001 . 1 . . . . 9 ARG H . 15751 1 42 . 1 1 9 9 ARG HA H 1 4.512 0.004 . 1 . . . . 9 ARG HA . 15751 1 43 . 1 1 9 9 ARG HB2 H 1 1.648 0.005 . 2 . . . . 9 ARG HB2 . 15751 1 44 . 1 1 9 9 ARG HB3 H 1 1.728 0.002 . 2 . . . . 9 ARG HB3 . 15751 1 45 . 1 1 9 9 ARG HD2 H 1 3.224 0.000 . 1 . . . . 9 ARG HD2 . 15751 1 46 . 1 1 9 9 ARG HD3 H 1 3.223 0.001 . 1 . . . . 9 ARG HD3 . 15751 1 47 . 1 1 10 10 CYS H H 1 8.931 0.002 . 1 . . . . 10 CYS H . 15751 1 48 . 1 1 10 10 CYS HA H 1 4.876 0.005 . 1 . . . . 10 CYS HA . 15751 1 49 . 1 1 10 10 CYS HB2 H 1 2.787 0.006 . 2 . . . . 10 CYS HB2 . 15751 1 50 . 1 1 10 10 CYS HB3 H 1 3.278 0.005 . 2 . . . . 10 CYS HB3 . 15751 1 51 . 1 1 11 11 LEU H H 1 8.639 0.004 . 1 . . . . 11 LEU H . 15751 1 52 . 1 1 11 11 LEU HA H 1 4.419 0.005 . 1 . . . . 11 LEU HA . 15751 1 53 . 1 1 11 11 LEU HB2 H 1 1.548 0.004 . 2 . . . . 11 LEU HB2 . 15751 1 54 . 1 1 11 11 LEU HB3 H 1 1.665 0.005 . 2 . . . . 11 LEU HB3 . 15751 1 55 . 1 1 11 11 LEU HD11 H 1 0.792 0.004 . 2 . . . . 11 LEU HD11 . 15751 1 56 . 1 1 11 11 LEU HD12 H 1 0.792 0.004 . 2 . . . . 11 LEU HD12 . 15751 1 57 . 1 1 11 11 LEU HD13 H 1 0.792 0.004 . 2 . . . . 11 LEU HD13 . 15751 1 58 . 1 1 11 11 LEU HD21 H 1 0.823 0.004 . 2 . . . . 11 LEU HD21 . 15751 1 59 . 1 1 11 11 LEU HD22 H 1 0.823 0.004 . 2 . . . . 11 LEU HD22 . 15751 1 60 . 1 1 11 11 LEU HD23 H 1 0.823 0.004 . 2 . . . . 11 LEU HD23 . 15751 1 61 . 1 1 11 11 LEU HG H 1 1.353 0.006 . 1 . . . . 11 LEU HG . 15751 1 62 . 1 1 12 12 ARG H H 1 8.296 0.002 . 1 . . . . 12 ARG H . 15751 1 63 . 1 1 12 12 ARG HA H 1 4.049 0.003 . 1 . . . . 12 ARG HA . 15751 1 64 . 1 1 12 12 ARG HB2 H 1 1.781 0.004 . 2 . . . . 12 ARG HB2 . 15751 1 65 . 1 1 12 12 ARG HB3 H 1 1.874 0.005 . 2 . . . . 12 ARG HB3 . 15751 1 66 . 1 1 12 12 ARG HD2 H 1 3.249 0.000 . 1 . . . . 12 ARG HD2 . 15751 1 67 . 1 1 12 12 ARG HD3 H 1 3.246 0.003 . 1 . . . . 12 ARG HD3 . 15751 1 68 . 1 1 12 12 ARG HG2 H 1 1.716 0.000 . 1 . . . . 12 ARG HG2 . 15751 1 69 . 1 1 12 12 ARG HG3 H 1 1.716 0.000 . 1 . . . . 12 ARG HG3 . 15751 1 70 . 1 1 13 13 ARG H H 1 8.398 0.002 . 1 . . . . 13 ARG H . 15751 1 71 . 1 1 13 13 ARG HA H 1 4.112 0.004 . 1 . . . . 13 ARG HA . 15751 1 72 . 1 1 13 13 ARG HB2 H 1 2.044 0.001 . 1 . . . . 13 ARG HB2 . 15751 1 73 . 1 1 13 13 ARG HB3 H 1 2.039 0.004 . 1 . . . . 13 ARG HB3 . 15751 1 74 . 1 1 13 13 ARG HD2 H 1 3.890 0.000 . 1 . . . . 13 ARG HD2 . 15751 1 75 . 1 1 13 13 ARG HD3 H 1 3.895 0.001 . 1 . . . . 13 ARG HD3 . 15751 1 76 . 1 1 13 13 ARG HG2 H 1 3.167 0.001 . 1 . . . . 13 ARG HG2 . 15751 1 77 . 1 1 13 13 ARG HG3 H 1 3.177 0.005 . 1 . . . . 13 ARG HG3 . 15751 1 78 . 1 1 13 13 ARG HH12 H 1 5.411 0.000 . 1 . . . . 13 ARG HH12 . 15751 1 79 . 1 1 13 13 ARG HH22 H 1 5.406 0.001 . 1 . . . . 13 ARG HH22 . 15751 1 80 . 1 1 14 14 GLU H H 1 7.823 0.003 . 1 . . . . 14 GLU H . 15751 1 81 . 1 1 14 14 GLU HA H 1 4.573 0.003 . 1 . . . . 14 GLU HA . 15751 1 82 . 1 1 14 14 GLU HB2 H 1 2.164 0.004 . 2 . . . . 14 GLU HB2 . 15751 1 83 . 1 1 14 14 GLU HB3 H 1 2.383 0.006 . 2 . . . . 14 GLU HB3 . 15751 1 84 . 1 1 14 14 GLU HG2 H 1 1.591 0.005 . 2 . . . . 14 GLU HG2 . 15751 1 85 . 1 1 14 14 GLU HG3 H 1 1.888 0.004 . 2 . . . . 14 GLU HG3 . 15751 1 86 . 1 1 15 15 SER H H 1 9.217 0.004 . 1 . . . . 15 SER H . 15751 1 87 . 1 1 15 15 SER HA H 1 4.757 0.000 . 1 . . . . 15 SER HA . 15751 1 88 . 1 1 16 16 ASN H H 1 9.153 0.002 . 1 . . . . 16 ASN H . 15751 1 89 . 1 1 16 16 ASN HA H 1 4.726 0.001 . 1 . . . . 16 ASN HA . 15751 1 90 . 1 1 16 16 ASN HB2 H 1 2.798 0.004 . 2 . . . . 16 ASN HB2 . 15751 1 91 . 1 1 16 16 ASN HB3 H 1 3.082 0.005 . 2 . . . . 16 ASN HB3 . 15751 1 92 . 1 1 16 16 ASN HD21 H 1 6.723 0.004 . 1 . . . . 16 ASN HD21 . 15751 1 93 . 1 1 16 16 ASN HD22 H 1 7.430 0.001 . 1 . . . . 16 ASN HD22 . 15751 1 94 . 1 1 17 17 SER H H 1 9.400 0.003 . 1 . . . . 17 SER H . 15751 1 95 . 1 1 17 17 SER HA H 1 4.786 0.004 . 1 . . . . 17 SER HA . 15751 1 96 . 1 1 17 17 SER HB2 H 1 3.505 0.005 . 2 . . . . 17 SER HB2 . 15751 1 97 . 1 1 17 17 SER HB3 H 1 4.029 0.005 . 2 . . . . 17 SER HB3 . 15751 1 98 . 1 1 18 18 GLY H H 1 8.046 0.004 . 1 . . . . 18 GLY H . 15751 1 99 . 1 1 18 18 GLY HA2 H 1 3.928 0.005 . 2 . . . . 18 GLY HA2 . 15751 1 100 . 1 1 18 18 GLY HA3 H 1 4.556 0.004 . 2 . . . . 18 GLY HA3 . 15751 1 101 . 1 1 19 19 SER H H 1 8.745 0.001 . 1 . . . . 19 SER H . 15751 1 102 . 1 1 19 19 SER HA H 1 5.355 0.004 . 1 . . . . 19 SER HA . 15751 1 103 . 1 1 20 20 CYS H H 1 8.490 0.006 . 1 . . . . 20 CYS H . 15751 1 104 . 1 1 20 20 CYS HA H 1 4.881 0.001 . 1 . . . . 20 CYS HA . 15751 1 105 . 1 1 20 20 CYS HB2 H 1 3.208 0.003 . 2 . . . . 20 CYS HB2 . 15751 1 106 . 1 1 20 20 CYS HB3 H 1 3.332 0.005 . 2 . . . . 20 CYS HB3 . 15751 1 107 . 1 1 21 21 ASN H H 1 8.741 0.004 . 1 . . . . 21 ASN H . 15751 1 108 . 1 1 21 21 ASN HA H 1 4.927 0.008 . 1 . . . . 21 ASN HA . 15751 1 109 . 1 1 21 21 ASN HB2 H 1 2.474 0.007 . 2 . . . . 21 ASN HB2 . 15751 1 110 . 1 1 21 21 ASN HB3 H 1 2.769 0.005 . 2 . . . . 21 ASN HB3 . 15751 1 111 . 1 1 21 21 ASN HD21 H 1 6.614 0.002 . 1 . . . . 21 ASN HD21 . 15751 1 112 . 1 1 21 21 ASN HD22 H 1 7.242 0.002 . 1 . . . . 21 ASN HD22 . 15751 1 113 . 1 1 22 22 ILE H H 1 8.822 0.004 . 1 . . . . 22 ILE H . 15751 1 114 . 1 1 22 22 ILE HA H 1 4.309 0.004 . 1 . . . . 22 ILE HA . 15751 1 115 . 1 1 22 22 ILE HB H 1 3.186 0.000 . 1 . . . . 22 ILE HB . 15751 1 116 . 1 1 22 22 ILE HD11 H 1 0.598 0.004 . 1 . . . . 22 ILE HD11 . 15751 1 117 . 1 1 22 22 ILE HD12 H 1 0.598 0.004 . 1 . . . . 22 ILE HD12 . 15751 1 118 . 1 1 22 22 ILE HD13 H 1 0.598 0.004 . 1 . . . . 22 ILE HD13 . 15751 1 119 . 1 1 22 22 ILE HG21 H 1 0.812 0.003 . 1 . . . . 22 ILE HG21 . 15751 1 120 . 1 1 22 22 ILE HG22 H 1 0.812 0.003 . 1 . . . . 22 ILE HG22 . 15751 1 121 . 1 1 22 22 ILE HG23 H 1 0.812 0.003 . 1 . . . . 22 ILE HG23 . 15751 1 122 . 1 1 23 23 ASN H H 1 7.704 0.001 . 1 . . . . 23 ASN H . 15751 1 123 . 1 1 23 23 ASN HA H 1 4.413 0.003 . 1 . . . . 23 ASN HA . 15751 1 124 . 1 1 23 23 ASN HB2 H 1 3.144 0.003 . 1 . . . . 23 ASN HB2 . 15751 1 125 . 1 1 23 23 ASN HD21 H 1 6.616 0.001 . 1 . . . . 23 ASN HD21 . 15751 1 126 . 1 1 23 23 ASN HD22 H 1 7.246 0.002 . 1 . . . . 23 ASN HD22 . 15751 1 127 . 1 1 24 24 GLY H H 1 8.325 0.003 . 1 . . . . 24 GLY H . 15751 1 128 . 1 1 24 24 GLY HA2 H 1 3.665 0.007 . 2 . . . . 24 GLY HA2 . 15751 1 129 . 1 1 24 24 GLY HA3 H 1 4.222 0.004 . 2 . . . . 24 GLY HA3 . 15751 1 130 . 1 1 25 25 ARG H H 1 7.709 0.003 . 1 . . . . 25 ARG H . 15751 1 131 . 1 1 25 25 ARG HA H 1 4.441 0.006 . 1 . . . . 25 ARG HA . 15751 1 132 . 1 1 25 25 ARG HB2 H 1 1.586 0.002 . 2 . . . . 25 ARG HB2 . 15751 1 133 . 1 1 25 25 ARG HB3 H 1 1.739 0.002 . 2 . . . . 25 ARG HB3 . 15751 1 134 . 1 1 25 25 ARG HD2 H 1 3.192 0.000 . 1 . . . . 25 ARG HD2 . 15751 1 135 . 1 1 25 25 ARG HD3 H 1 3.189 0.003 . 1 . . . . 25 ARG HD3 . 15751 1 136 . 1 1 25 25 ARG HG2 H 1 1.430 0.000 . 1 . . . . 25 ARG HG2 . 15751 1 137 . 1 1 25 25 ARG HG3 H 1 1.420 0.009 . 1 . . . . 25 ARG HG3 . 15751 1 138 . 1 1 26 26 ILE H H 1 8.077 0.002 . 1 . . . . 26 ILE H . 15751 1 139 . 1 1 26 26 ILE HA H 1 4.663 0.005 . 1 . . . . 26 ILE HA . 15751 1 140 . 1 1 26 26 ILE HB H 1 1.775 0.003 . 1 . . . . 26 ILE HB . 15751 1 141 . 1 1 26 26 ILE HD11 H 1 0.739 0.004 . 1 . . . . 26 ILE HD11 . 15751 1 142 . 1 1 26 26 ILE HD12 H 1 0.739 0.004 . 1 . . . . 26 ILE HD12 . 15751 1 143 . 1 1 26 26 ILE HD13 H 1 0.739 0.004 . 1 . . . . 26 ILE HD13 . 15751 1 144 . 1 1 26 26 ILE HG12 H 1 1.249 0.009 . 2 . . . . 26 ILE HG12 . 15751 1 145 . 1 1 26 26 ILE HG13 H 1 1.448 0.004 . 2 . . . . 26 ILE HG13 . 15751 1 146 . 1 1 26 26 ILE HG21 H 1 0.935 0.003 . 1 . . . . 26 ILE HG21 . 15751 1 147 . 1 1 26 26 ILE HG22 H 1 0.935 0.003 . 1 . . . . 26 ILE HG22 . 15751 1 148 . 1 1 26 26 ILE HG23 H 1 0.935 0.003 . 1 . . . . 26 ILE HG23 . 15751 1 149 . 1 1 27 27 PHE H H 1 8.964 0.003 . 1 . . . . 27 PHE H . 15751 1 150 . 1 1 27 27 PHE HA H 1 4.981 0.004 . 1 . . . . 27 PHE HA . 15751 1 151 . 1 1 27 27 PHE HB2 H 1 2.603 0.005 . 2 . . . . 27 PHE HB2 . 15751 1 152 . 1 1 27 27 PHE HB3 H 1 3.227 0.001 . 2 . . . . 27 PHE HB3 . 15751 1 153 . 1 1 27 27 PHE HD1 H 1 7.021 0.002 . 3 . . . . 27 PHE HD1 . 15751 1 154 . 1 1 27 27 PHE HD2 H 1 7.021 0.002 . 3 . . . . 27 PHE HD2 . 15751 1 155 . 1 1 27 27 PHE HE1 H 1 7.113 0.000 . 3 . . . . 27 PHE HE1 . 15751 1 156 . 1 1 27 27 PHE HE2 H 1 7.113 0.000 . 3 . . . . 27 PHE HE2 . 15751 1 157 . 1 1 27 27 PHE HZ H 1 7.310 0.004 . 1 . . . . 27 PHE HZ . 15751 1 158 . 1 1 28 28 SER H H 1 8.732 0.002 . 1 . . . . 28 SER H . 15751 1 159 . 1 1 28 28 SER HA H 1 4.795 0.136 . 1 . . . . 28 SER HA . 15751 1 160 . 1 1 28 28 SER HB2 H 1 3.670 0.001 . 2 . . . . 28 SER HB2 . 15751 1 161 . 1 1 28 28 SER HB3 H 1 3.753 0.003 . 2 . . . . 28 SER HB3 . 15751 1 162 . 1 1 29 29 LEU H H 1 8.422 0.004 . 1 . . . . 29 LEU H . 15751 1 163 . 1 1 29 29 LEU HA H 1 4.481 0.004 . 1 . . . . 29 LEU HA . 15751 1 164 . 1 1 29 29 LEU HB2 H 1 1.535 0.004 . 1 . . . . 29 LEU HB2 . 15751 1 165 . 1 1 29 29 LEU HB3 H 1 1.528 0.004 . 1 . . . . 29 LEU HB3 . 15751 1 166 . 1 1 29 29 LEU HD11 H 1 0.690 0.003 . 2 . . . . 29 LEU HD11 . 15751 1 167 . 1 1 29 29 LEU HD12 H 1 0.690 0.003 . 2 . . . . 29 LEU HD12 . 15751 1 168 . 1 1 29 29 LEU HD13 H 1 0.690 0.003 . 2 . . . . 29 LEU HD13 . 15751 1 169 . 1 1 29 29 LEU HD21 H 1 0.775 0.005 . 2 . . . . 29 LEU HD21 . 15751 1 170 . 1 1 29 29 LEU HD22 H 1 0.775 0.005 . 2 . . . . 29 LEU HD22 . 15751 1 171 . 1 1 29 29 LEU HD23 H 1 0.775 0.005 . 2 . . . . 29 LEU HD23 . 15751 1 172 . 1 1 29 29 LEU HG H 1 1.273 0.003 . 1 . . . . 29 LEU HG . 15751 1 173 . 1 1 30 30 CYS H H 1 8.770 0.003 . 1 . . . . 30 CYS H . 15751 1 174 . 1 1 30 30 CYS HA H 1 5.347 0.007 . 1 . . . . 30 CYS HA . 15751 1 175 . 1 1 30 30 CYS HB2 H 1 2.872 0.007 . 2 . . . . 30 CYS HB2 . 15751 1 176 . 1 1 30 30 CYS HB3 H 1 3.162 0.004 . 2 . . . . 30 CYS HB3 . 15751 1 177 . 1 1 31 31 CYS H H 1 9.083 0.003 . 1 . . . . 31 CYS H . 15751 1 178 . 1 1 31 31 CYS HA H 1 5.758 0.001 . 1 . . . . 31 CYS HA . 15751 1 179 . 1 1 31 31 CYS HB2 H 1 2.811 0.005 . 2 . . . . 31 CYS HB2 . 15751 1 180 . 1 1 31 31 CYS HB3 H 1 3.042 0.004 . 2 . . . . 31 CYS HB3 . 15751 1 181 . 1 1 32 32 ARG H H 1 8.796 0.002 . 1 . . . . 32 ARG H . 15751 1 182 . 1 1 32 32 ARG HA H 1 4.447 0.004 . 1 . . . . 32 ARG HA . 15751 1 183 . 1 1 32 32 ARG HB2 H 1 1.931 0.002 . 1 . . . . 32 ARG HB2 . 15751 1 184 . 1 1 32 32 ARG HB3 H 1 1.924 0.003 . 1 . . . . 32 ARG HB3 . 15751 1 185 . 1 1 32 32 ARG HD2 H 1 3.185 0.000 . 1 . . . . 32 ARG HD2 . 15751 1 186 . 1 1 32 32 ARG HD3 H 1 3.188 0.001 . 1 . . . . 32 ARG HD3 . 15751 1 187 . 1 1 32 32 ARG HG2 H 1 1.751 0.004 . 1 . . . . 32 ARG HG2 . 15751 1 188 . 1 1 32 32 ARG HG3 H 1 1.745 0.001 . 1 . . . . 32 ARG HG3 . 15751 1 stop_ save_