data_15973 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 15973 _Entry.Title ; HGF-binding peptide-10 ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2008-10-05 _Entry.Accession_date 2008-10-05 _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 'HGF-binding peptide obtained from phage display library' _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 Nicholas Skelton . J. . 15973 2 Steven Runyon . T. . 15973 stop_ loop_ _Entry_src.ID _Entry_src.Project_name _Entry_src.Organization_full_name _Entry_src.Organization_initials _Entry_src.Entry_ID 1 . 'Genentech, Inc.' . 15973 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 15973 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '13C chemical shifts' 56 15973 '1H chemical shifts' 108 15973 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 . . 2010-05-27 2008-10-05 update BMRB 'update entity/assembly name' 15973 2 . . 2009-03-04 2008-10-05 update BMRB 'complete entry citation' 15973 1 . . 2008-11-11 2008-10-05 original author 'original release' 15973 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 15973 _Citation.ID 1 _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 18973760 _Citation.Full_citation . _Citation.Title 'Noncompetitive inhibition of Hepatocyte Growth Factor Dependent Met signaling by a phage-derived peptide' _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Mol. Biol.' _Citation.Journal_name_full . _Citation.Journal_volume 385 _Citation.Journal_issue 1 _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 79 _Citation.Page_last 90 _Citation.Year 2009 _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 Eric Tam . M. . 15973 1 2 Steven Runyon . T. . 15973 1 3 Lydia Santell . . . 15973 1 4 CLiff Quan . . . 15973 1 5 Xiaoyi Yao . . . 15973 1 6 Daniel Kirchhofer . . . 15973 1 7 Nicholas Skelton . J. . 15973 1 8 Robert Lazarus . A. . 15973 1 stop_ loop_ _Citation_keyword.Keyword _Citation_keyword.Entry_ID _Citation_keyword.Citation_ID cancer 15973 1 'HGF-binding agtagonist' 15973 1 Met 15973 1 'Phage display' 15973 1 'Receptor tyrosine kinase' 15973 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 15973 _Assembly.ID 1 _Assembly.Name 'HGF-binding peptide-10' _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 'HGF-binding peptide-10' 1 $entity A . yes native no no . . . 15973 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 5 5 SG . 1 . 1 CYS 11 11 SG . . . . . . . . . . 15973 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 15973 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name 'HGF-binding peptide-10' _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 VNWVCFRDVGCDWVL _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 15 _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 1812.109 _Entity.Formula_weight_exptl . _Entity.Formula_weight_exptl_meth . _Entity.Details . _Entity.DB_query_date . _Entity.DB_query_revised_last_date . loop_ _Entity_biological_function.Biological_function _Entity_biological_function.Entry_ID _Entity_biological_function.Entity_ID 'protein binding' 15973 1 stop_ loop_ _Entity_comp_index.ID _Entity_comp_index.Auth_seq_ID _Entity_comp_index.Comp_ID _Entity_comp_index.Comp_label _Entity_comp_index.Entry_ID _Entity_comp_index.Entity_ID 1 . VAL . 15973 1 2 . ASN . 15973 1 3 . TRP . 15973 1 4 . VAL . 15973 1 5 . CYS . 15973 1 6 . PHE . 15973 1 7 . ARG . 15973 1 8 . ASP . 15973 1 9 . VAL . 15973 1 10 . GLY . 15973 1 11 . CYS . 15973 1 12 . ASP . 15973 1 13 . TRP . 15973 1 14 . VAL . 15973 1 15 . LEU . 15973 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 15973 1 . ASN 2 2 15973 1 . TRP 3 3 15973 1 . VAL 4 4 15973 1 . CYS 5 5 15973 1 . PHE 6 6 15973 1 . ARG 7 7 15973 1 . ASP 8 8 15973 1 . VAL 9 9 15973 1 . GLY 10 10 15973 1 . CYS 11 11 15973 1 . ASP 12 12 15973 1 . TRP 13 13 15973 1 . VAL 14 14 15973 1 . LEU 15 15 15973 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 15973 _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 . . 'no natural source' . . . . . . . . . . . . . . . . . . . . . . . . . . . 'Peptide sequence obtained from synthetic library' . . 15973 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 15973 _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 . 'chemical synthesis' . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15973 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 15973 _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 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 15973 1 2 D2O '[U-99% 2H]' . . . . . . 5500 . . mM . . . . 15973 1 3 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 15973 1 4 '1-4 dioxane' 'natural abundance' . . . . . . 1 . . mM . . . . 15973 1 5 entity 'natural abundance' . . 1 $entity . . . . . mM . . . . 15973 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 15973 _Sample.ID 2 _Sample.Type solution _Sample.Sub_type . _Sample.Details 'D2O sample' _Sample.Aggregate_sample_number . _Sample.Solvent_system '100% 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 'sodium chloride' 'natural abundance' . . . . . . 25 . . mM . . . . 15973 2 2 D2O '[U-99% 2H]' . . . . . . 55000 . . mM . . . . 15973 2 3 'sodium azide' 'natural abundance' . . . . . . 1 . . mM . . . . 15973 2 4 entity 'natural abundance' . . 1 $entity . . . . . mM . . . . 15973 2 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 15973 _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' 0.1 . M 15973 1 pH 6.4 . pH 15973 1 pressure 1 . atm 15973 1 temperature 298 . K 15973 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 15973 _Software.ID 1 _Software.Name SPARKY _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 15973 1 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'chemical shift assignment' 15973 1 stop_ save_ save_CNS _Software.Sf_category software _Software.Sf_framecode CNS _Software.Entry_ID 15973 _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' . . 15973 2 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID refinement 15973 2 stop_ save_ save_TALOS _Software.Sf_category software _Software.Sf_framecode TALOS _Software.Entry_ID 15973 _Software.ID 3 _Software.Name TALOS _Software.Version . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID 'Cornilescu, Delaglio and Bax' . . 15973 3 stop_ loop_ _Task.Task _Task.Entry_ID _Task.Software_ID 'data analysis' 15973 3 stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_1 _NMR_spectrometer.Entry_ID 15973 _NMR_spectrometer.ID 1 _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _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 15973 _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 DRX . 600 . . . 15973 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 15973 _Experiment_list.ID 1 _Experiment_list.Details . loop_ _Experiment.ID _Experiment.Name _Experiment.Raw_data_flag _Experiment.NMR_spec_expt_ID _Experiment.NMR_spec_expt_label _Experiment.MS_expt_ID _Experiment.MS_expt_label _Experiment.SAXS_expt_ID _Experiment.SAXS_expt_label _Experiment.FRET_expt_ID _Experiment.FRET_expt_label _Experiment.EMR_expt_ID _Experiment.EMR_expt_label _Experiment.Sample_ID _Experiment.Sample_label _Experiment.Sample_state _Experiment.Sample_volume _Experiment.Sample_volume_units _Experiment.Sample_condition_list_ID _Experiment.Sample_condition_list_label _Experiment.Sample_spinning_rate _Experiment.Sample_angle _Experiment.NMR_tube_type _Experiment.NMR_spectrometer_ID _Experiment.NMR_spectrometer_label _Experiment.NMR_spectrometer_probe_ID _Experiment.NMR_spectrometer_probe_label _Experiment.NMR_spectral_processing_ID _Experiment.NMR_spectral_processing_label _Experiment.Mass_spectrometer_ID _Experiment.Mass_spectrometer_label _Experiment.Xray_instrument_ID _Experiment.Xray_instrument_label _Experiment.Fluorescence_instrument_ID _Experiment.Fluorescence_instrument_label _Experiment.EMR_instrument_ID _Experiment.EMR_instrument_label _Experiment.Chromatographic_system_ID _Experiment.Chromatographic_system_label _Experiment.Chromatographic_column_ID _Experiment.Chromatographic_column_label _Experiment.Entry_ID _Experiment.Experiment_list_ID 1 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15973 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15973 1 3 '2D 1H-1H TOCSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15973 1 4 '2D 1H-1H NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15973 1 5 '2D 1H-1H COSY-35' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15973 1 6 '2D 1H-13C HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 15973 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 15973 _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 C 13 dioxane 'methylene protons' . . . . ppm 75.0 internal direct 1 . . . . . . . . . 15973 1 H 1 dioxane 'methylene protons' . . . . ppm 3.75 internal direct 1 . . . . . . . . . 15973 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 15973 _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 0.01 _Assigned_chem_shift_list.Chem_shift_13C_err 0.2 _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 2 '2D DQF-COSY' . . . 15973 1 3 '2D 1H-1H TOCSY' . . . 15973 1 6 '2D 1H-13C HSQC' . . . 15973 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 1 $SPARKY . . 15973 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 4.000 0.01 . 1 . . . . 1 V HA . 15973 1 2 . 1 1 1 1 VAL HB H 1 2.052 0.01 . 1 . . . . 1 V HB . 15973 1 3 . 1 1 1 1 VAL HG11 H 1 0.790 0.01 . . . . . . 1 V HG1# . 15973 1 4 . 1 1 1 1 VAL HG12 H 1 0.790 0.01 . . . . . . 1 V HG1# . 15973 1 5 . 1 1 1 1 VAL HG13 H 1 0.790 0.01 . . . . . . 1 V HG1# . 15973 1 6 . 1 1 1 1 VAL HG21 H 1 0.820 0.01 . . . . . . 1 V HG2# . 15973 1 7 . 1 1 1 1 VAL HG22 H 1 0.820 0.01 . . . . . . 1 V HG2# . 15973 1 8 . 1 1 1 1 VAL HG23 H 1 0.820 0.01 . . . . . . 1 V HG2# . 15973 1 9 . 1 1 1 1 VAL CA C 13 58.192 0.2 . 1 . . . . 1 V CA . 15973 1 10 . 1 1 1 1 VAL CB C 13 30.850 0.2 . 1 . . . . 1 V CB . 15973 1 11 . 1 1 1 1 VAL CG1 C 13 17.433 0.2 . 2 . . . . 1 V CG1 . 15973 1 12 . 1 1 1 1 VAL CG2 C 13 18.220 0.2 . 2 . . . . 1 V CG2 . 15973 1 13 . 1 1 2 2 ASN H H 1 7.137 0.01 . 1 . . . . 2 N HN . 15973 1 14 . 1 1 2 2 ASN HA H 1 5.077 0.01 . 1 . . . . 2 N HA . 15973 1 15 . 1 1 2 2 ASN HB2 H 1 2.583 0.01 . . . . . . 2 N HB# . 15973 1 16 . 1 1 2 2 ASN HB3 H 1 2.583 0.01 . . . . . . 2 N HB# . 15973 1 17 . 1 1 2 2 ASN HD21 H 1 7.541 0.01 . 2 . . . . 2 N HD21 . 15973 1 18 . 1 1 2 2 ASN HD22 H 1 6.845 0.01 . 2 . . . . 2 N HD22 . 15973 1 19 . 1 1 2 2 ASN CA C 13 50.039 0.2 . 1 . . . . 2 N CA . 15973 1 20 . 1 1 2 2 ASN CB C 13 38.600 0.2 . 1 . . . . 2 N CB . 15973 1 21 . 1 1 3 3 TRP H H 1 8.538 0.01 . 1 . . . . 3 W HN . 15973 1 22 . 1 1 3 3 TRP HA H 1 4.523 0.01 . 1 . . . . 3 W HA . 15973 1 23 . 1 1 3 3 TRP HB2 H 1 2.320 0.01 . . . . . . 3 W HB1 . 15973 1 24 . 1 1 3 3 TRP HB3 H 1 2.875 0.01 . 2 . . . . 3 W HB2 . 15973 1 25 . 1 1 3 3 TRP HD1 H 1 6.765 0.01 . 1 . . . . 3 W HD1 . 15973 1 26 . 1 1 3 3 TRP HE1 H 1 9.754 0.01 . 1 . . . . 3 W HE1 . 15973 1 27 . 1 1 3 3 TRP HE3 H 1 5.769 0.01 . 1 . . . . 3 W HE3 . 15973 1 28 . 1 1 3 3 TRP HH2 H 1 6.856 0.01 . 1 . . . . 3 W HH2 . 15973 1 29 . 1 1 3 3 TRP HZ2 H 1 7.105 0.01 . 1 . . . . 3 W HZ2 . 15973 1 30 . 1 1 3 3 TRP HZ3 H 1 6.380 0.01 . 1 . . . . 3 W HZ3 . 15973 1 31 . 1 1 3 3 TRP CA C 13 53.668 0.2 . 1 . . . . 3 W CA . 15973 1 32 . 1 1 3 3 TRP CB C 13 26.677 0.2 . 1 . . . . 3 W CB . 15973 1 33 . 1 1 3 3 TRP CD1 C 13 124.082 0.2 . 1 . . . . 3 W CD1 . 15973 1 34 . 1 1 3 3 TRP CE3 C 13 117.629 0.2 . 1 . . . . 3 W CE3 . 15973 1 35 . 1 1 3 3 TRP CH2 C 13 121.476 0.2 . 1 . . . . 3 W CH2 . 15973 1 36 . 1 1 3 3 TRP CZ2 C 13 111.621 0.2 . 1 . . . . 3 W CZ2 . 15973 1 37 . 1 1 3 3 TRP CZ3 C 13 118.480 0.2 . 1 . . . . 3 W CZ3 . 15973 1 38 . 1 1 4 4 VAL H H 1 8.162 0.01 . 1 . . . . 4 V HN . 15973 1 39 . 1 1 4 4 VAL HA H 1 3.925 0.01 . 1 . . . . 4 V HA . 15973 1 40 . 1 1 4 4 VAL HB H 1 1.590 0.01 . 1 . . . . 4 V HB . 15973 1 41 . 1 1 4 4 VAL HG11 H 1 0.644 0.01 . . . . . . 4 V HG1# . 15973 1 42 . 1 1 4 4 VAL HG12 H 1 0.644 0.01 . . . . . . 4 V HG1# . 15973 1 43 . 1 1 4 4 VAL HG13 H 1 0.644 0.01 . . . . . . 4 V HG1# . 15973 1 44 . 1 1 4 4 VAL HG21 H 1 0.439 0.01 . . . . . . 4 V HG2# . 15973 1 45 . 1 1 4 4 VAL HG22 H 1 0.439 0.01 . . . . . . 4 V HG2# . 15973 1 46 . 1 1 4 4 VAL HG23 H 1 0.439 0.01 . . . . . . 4 V HG2# . 15973 1 47 . 1 1 4 4 VAL CA C 13 58.544 0.2 . 1 . . . . 4 V CA . 15973 1 48 . 1 1 4 4 VAL CB C 13 31.896 0.2 . 1 . . . . 4 V CB . 15973 1 49 . 1 1 4 4 VAL CG1 C 13 18.507 0.2 . 2 . . . . 4 V CG1 . 15973 1 50 . 1 1 4 4 VAL CG2 C 13 18.655 0.2 . 2 . . . . 4 V CG2 . 15973 1 51 . 1 1 5 5 CYS H H 1 8.086 0.01 . 1 . . . . 5 C HN . 15973 1 52 . 1 1 5 5 CYS HA H 1 4.588 0.01 . 1 . . . . 5 C HA . 15973 1 53 . 1 1 5 5 CYS HB2 H 1 2.592 0.01 . . . . . . 5 C HB# . 15973 1 54 . 1 1 5 5 CYS HB3 H 1 2.592 0.01 . . . . . . 5 C HB# . 15973 1 55 . 1 1 5 5 CYS CA C 13 52.125 0.2 . 1 . . . . 5 C CA . 15973 1 56 . 1 1 5 5 CYS CB C 13 42.385 0.2 . 1 . . . . 5 C CB . 15973 1 57 . 1 1 6 6 PHE H H 1 8.249 0.01 . 1 . . . . 6 F HN . 15973 1 58 . 1 1 6 6 PHE HA H 1 4.605 0.01 . 1 . . . . 6 F HA . 15973 1 59 . 1 1 6 6 PHE HB2 H 1 3.070 0.01 . . . . . . 6 F HB1 . 15973 1 60 . 1 1 6 6 PHE HB3 H 1 2.686 0.01 . 2 . . . . 6 F HB2 . 15973 1 61 . 1 1 6 6 PHE HD1 H 1 7.090 0.01 . . . . . . 6 F HD# . 15973 1 62 . 1 1 6 6 PHE HD2 H 1 7.090 0.01 . . . . . . 6 F HD# . 15973 1 63 . 1 1 6 6 PHE HE1 H 1 6.860 0.01 . . . . . . 6 F HE# . 15973 1 64 . 1 1 6 6 PHE HE2 H 1 6.860 0.01 . . . . . . 6 F HE# . 15973 1 65 . 1 1 6 6 PHE HZ H 1 6.380 0.01 . 1 . . . . 6 F HZ . 15973 1 66 . 1 1 6 6 PHE CA C 13 53.930 0.2 . 1 . . . . 6 F CA . 15973 1 67 . 1 1 6 6 PHE CB C 13 38.201 0.2 . 1 . . . . 6 F CB . 15973 1 68 . 1 1 6 6 PHE CD1 C 13 129.144 0.2 . . . . . . 6 F CD . 15973 1 69 . 1 1 6 6 PHE CD2 C 13 129.144 0.2 . . . . . . 6 F CD . 15973 1 70 . 1 1 6 6 PHE CE1 C 13 128.605 0.2 . . . . . . 6 F CE . 15973 1 71 . 1 1 6 6 PHE CE2 C 13 128.605 0.2 . . . . . . 6 F CE . 15973 1 72 . 1 1 6 6 PHE CZ C 13 127.143 0.2 . 1 . . . . 6 F CZ . 15973 1 73 . 1 1 7 7 ARG H H 1 7.090 0.01 . 1 . . . . 7 R HN . 15973 1 74 . 1 1 7 7 ARG HA H 1 3.869 0.01 . 1 . . . . 7 R HA . 15973 1 75 . 1 1 7 7 ARG HB2 H 1 1.650 0.01 . . . . . . 7 R HB# . 15973 1 76 . 1 1 7 7 ARG HB3 H 1 1.650 0.01 . . . . . . 7 R HB# . 15973 1 77 . 1 1 7 7 ARG HD2 H 1 3.030 0.01 . . . . . . 7 R HD# . 15973 1 78 . 1 1 7 7 ARG HD3 H 1 3.030 0.01 . . . . . . 7 R HD# . 15973 1 79 . 1 1 7 7 ARG HG2 H 1 1.403 0.01 . . . . . . 7 R HG# . 15973 1 80 . 1 1 7 7 ARG HG3 H 1 1.403 0.01 . . . . . . 7 R HG# . 15973 1 81 . 1 1 7 7 ARG CA C 13 55.083 0.2 . 1 . . . . 7 R CA . 15973 1 82 . 1 1 7 7 ARG CB C 13 27.344 0.2 . 1 . . . . 7 R CB . 15973 1 83 . 1 1 7 7 ARG CD C 13 40.500 0.2 . 1 . . . . 7 R CD . 15973 1 84 . 1 1 7 7 ARG CG C 13 24.105 0.2 . 1 . . . . 7 R CG . 15973 1 85 . 1 1 8 8 ASP H H 1 8.615 0.01 . 1 . . . . 8 D HN . 15973 1 86 . 1 1 8 8 ASP HA H 1 4.310 0.01 . 1 . . . . 8 D HA . 15973 1 87 . 1 1 8 8 ASP HB2 H 1 2.690 0.01 . . . . . . 8 D HB1 . 15973 1 88 . 1 1 8 8 ASP HB3 H 1 2.760 0.01 . 2 . . . . 8 D HB2 . 15973 1 89 . 1 1 8 8 ASP CA C 13 53.550 0.2 . 1 . . . . 8 D CA . 15973 1 90 . 1 1 8 8 ASP CB C 13 37.401 0.2 . 1 . . . . 8 D CB . 15973 1 91 . 1 1 9 9 VAL H H 1 7.801 0.01 . 1 . . . . 9 V HN . 15973 1 92 . 1 1 9 9 VAL HA H 1 4.119 0.01 . 1 . . . . 9 V HA . 15973 1 93 . 1 1 9 9 VAL HB H 1 2.050 0.01 . 1 . . . . 9 V HB . 15973 1 94 . 1 1 9 9 VAL HG11 H 1 0.790 0.01 . . . . . . 9 V HG1# . 15973 1 95 . 1 1 9 9 VAL HG12 H 1 0.790 0.01 . . . . . . 9 V HG1# . 15973 1 96 . 1 1 9 9 VAL HG13 H 1 0.790 0.01 . . . . . . 9 V HG1# . 15973 1 97 . 1 1 9 9 VAL HG21 H 1 0.784 0.01 . . . . . . 9 V HG2# . 15973 1 98 . 1 1 9 9 VAL HG22 H 1 0.784 0.01 . . . . . . 9 V HG2# . 15973 1 99 . 1 1 9 9 VAL HG23 H 1 0.784 0.01 . . . . . . 9 V HG2# . 15973 1 100 . 1 1 9 9 VAL CA C 13 59.984 0.2 . 1 . . . . 9 V CA . 15973 1 101 . 1 1 9 9 VAL CB C 13 30.350 0.2 . 1 . . . . 9 V CB . 15973 1 102 . 1 1 9 9 VAL CG1 C 13 16.973 0.2 . 2 . . . . 9 V CG1 . 15973 1 103 . 1 1 9 9 VAL CG2 C 13 17.950 0.2 . 2 . . . . 9 V CG2 . 15973 1 104 . 1 1 10 10 GLY H H 1 7.875 0.01 . 1 . . . . 10 G HN . 15973 1 105 . 1 1 10 10 GLY HA2 H 1 4.196 0.01 . . . . . . 10 G HA1 . 15973 1 106 . 1 1 10 10 GLY HA3 H 1 3.702 0.01 . 2 . . . . 10 G HA2 . 15973 1 107 . 1 1 10 10 GLY CA C 13 41.802 0.2 . 1 . . . . 10 G CA . 15973 1 108 . 1 1 11 11 CYS H H 1 8.204 0.01 . 1 . . . . 11 C HN . 15973 1 109 . 1 1 11 11 CYS HA H 1 4.948 0.01 . 1 . . . . 11 C HA . 15973 1 110 . 1 1 11 11 CYS HB2 H 1 1.565 0.01 . . . . . . 11 C HB1 . 15973 1 111 . 1 1 11 11 CYS HB3 H 1 2.540 0.01 . 2 . . . . 11 C HB2 . 15973 1 112 . 1 1 11 11 CYS CA C 13 52.573 0.2 . 1 . . . . 11 C CA . 15973 1 113 . 1 1 12 12 ASP H H 1 8.049 0.01 . 1 . . . . 12 D HN . 15973 1 114 . 1 1 12 12 ASP HA H 1 4.180 0.01 . 1 . . . . 12 D HA . 15973 1 115 . 1 1 12 12 ASP HB2 H 1 2.365 0.01 . . . . . . 12 D HB# . 15973 1 116 . 1 1 12 12 ASP HB3 H 1 2.365 0.01 . . . . . . 12 D HB# . 15973 1 117 . 1 1 12 12 ASP CA C 13 50.343 0.2 . 1 . . . . 12 D CA . 15973 1 118 . 1 1 12 12 ASP CB C 13 40.437 0.2 . 1 . . . . 12 D CB . 15973 1 119 . 1 1 13 13 TRP H H 1 8.434 0.01 . 1 . . . . 13 W HN . 15973 1 120 . 1 1 13 13 TRP HA H 1 4.980 0.01 . 1 . . . . 13 W HA . 15973 1 121 . 1 1 13 13 TRP HB2 H 1 2.984 0.01 . . . . . . 13 W HB# . 15973 1 122 . 1 1 13 13 TRP HB3 H 1 2.984 0.01 . . . . . . 13 W HB# . 15973 1 123 . 1 1 13 13 TRP HD1 H 1 7.301 0.01 . 1 . . . . 13 W HD1 . 15973 1 124 . 1 1 13 13 TRP HE1 H 1 10.013 0.01 . 1 . . . . 13 W HE1 . 15973 1 125 . 1 1 13 13 TRP HE3 H 1 7.343 0.01 . 1 . . . . 13 W HE3 . 15973 1 126 . 1 1 13 13 TRP HH2 H 1 7.002 0.01 . 1 . . . . 13 W HH2 . 15973 1 127 . 1 1 13 13 TRP HZ2 H 1 7.161 0.01 . 1 . . . . 13 W HZ2 . 15973 1 128 . 1 1 13 13 TRP HZ3 H 1 7.030 0.01 . 1 . . . . 13 W HZ3 . 15973 1 129 . 1 1 13 13 TRP CA C 13 53.564 0.2 . 1 . . . . 13 W CA . 15973 1 130 . 1 1 13 13 TRP CB C 13 27.460 0.2 . 1 . . . . 13 W CB . 15973 1 131 . 1 1 13 13 TRP CD1 C 13 124.884 0.2 . 1 . . . . 13 W CD1 . 15973 1 132 . 1 1 13 13 TRP CE3 C 13 117.848 0.2 . 1 . . . . 13 W CE3 . 15973 1 133 . 1 1 13 13 TRP CH2 C 13 121.768 0.2 . 1 . . . . 13 W CH2 . 15973 1 134 . 1 1 13 13 TRP CZ2 C 13 112.215 0.2 . 1 . . . . 13 W CZ2 . 15973 1 135 . 1 1 13 13 TRP CZ3 C 13 119.419 0.2 . 1 . . . . 13 W CZ3 . 15973 1 136 . 1 1 14 14 VAL H H 1 8.812 0.01 . 1 . . . . 14 V HN . 15973 1 137 . 1 1 14 14 VAL HA H 1 4.235 0.01 . 1 . . . . 14 V HA . 15973 1 138 . 1 1 14 14 VAL HB H 1 1.960 0.01 . 1 . . . . 14 V HB . 15973 1 139 . 1 1 14 14 VAL HG11 H 1 0.840 0.01 . . . . . . 14 V HG1# . 15973 1 140 . 1 1 14 14 VAL HG12 H 1 0.840 0.01 . . . . . . 14 V HG1# . 15973 1 141 . 1 1 14 14 VAL HG13 H 1 0.840 0.01 . . . . . . 14 V HG1# . 15973 1 142 . 1 1 14 14 VAL HG21 H 1 0.785 0.01 . . . . . . 14 V HG2# . 15973 1 143 . 1 1 14 14 VAL HG22 H 1 0.785 0.01 . . . . . . 14 V HG2# . 15973 1 144 . 1 1 14 14 VAL HG23 H 1 0.785 0.01 . . . . . . 14 V HG2# . 15973 1 145 . 1 1 14 14 VAL CA C 13 58.677 0.2 . 1 . . . . 14 V CA . 15973 1 146 . 1 1 14 14 VAL CB C 13 31.494 0.2 . 1 . . . . 14 V CB . 15973 1 147 . 1 1 14 14 VAL CG1 C 13 18.260 0.2 . 2 . . . . 14 V CG1 . 15973 1 148 . 1 1 14 14 VAL CG2 C 13 18.510 0.2 . 2 . . . . 14 V CG2 . 15973 1 149 . 1 1 15 15 LEU H H 1 8.036 0.01 . 1 . . . . 15 L HN . 15973 1 150 . 1 1 15 15 LEU HA H 1 4.035 0.01 . 1 . . . . 15 L HA . 15973 1 151 . 1 1 15 15 LEU HB2 H 1 1.494 0.01 . . . . . . 15 L HB# . 15973 1 152 . 1 1 15 15 LEU HB3 H 1 1.494 0.01 . . . . . . 15 L HB# . 15973 1 153 . 1 1 15 15 LEU HD11 H 1 0.849 0.01 . . . . . . 15 L HD1# . 15973 1 154 . 1 1 15 15 LEU HD12 H 1 0.849 0.01 . . . . . . 15 L HD1# . 15973 1 155 . 1 1 15 15 LEU HD13 H 1 0.849 0.01 . . . . . . 15 L HD1# . 15973 1 156 . 1 1 15 15 LEU HD21 H 1 0.802 0.01 . . . . . . 15 L HD2# . 15973 1 157 . 1 1 15 15 LEU HD22 H 1 0.802 0.01 . . . . . . 15 L HD2# . 15973 1 158 . 1 1 15 15 LEU HD23 H 1 0.802 0.01 . . . . . . 15 L HD2# . 15973 1 159 . 1 1 15 15 LEU HG H 1 1.558 0.01 . 1 . . . . 15 L HG . 15973 1 160 . 1 1 15 15 LEU CA C 13 54.752 0.2 . 1 . . . . 15 L CA . 15973 1 161 . 1 1 15 15 LEU CB C 13 40.222 0.2 . 1 . . . . 15 L CB . 15973 1 162 . 1 1 15 15 LEU CD1 C 13 22.337 0.2 . 2 . . . . 15 L CD1 . 15973 1 163 . 1 1 15 15 LEU CD2 C 13 21.132 0.2 . 2 . . . . 15 L CD2 . 15973 1 164 . 1 1 15 15 LEU CG C 13 24.800 0.2 . 1 . . . . 15 L CG . 15973 1 stop_ save_