data_11070 ####################### # Entry information # ####################### save_entry_information _Entry.Sf_category entry_information _Entry.Sf_framecode entry_information _Entry.ID 11070 _Entry.Title ; DPC micelle bound structure of 1-28 GBP (growth-blocking peptide) ; _Entry.Type macromolecule _Entry.Version_type original _Entry.Submission_date 2009-04-07 _Entry.Accession_date 2009-04-07 _Entry.Last_release_date 2009-04-07 _Entry.Original_release_date 2009-04-07 _Entry.Origination author _Entry.Format_name . _Entry.NMR_STAR_version 3.2.1.32 _Entry.NMR_STAR_dict_location . _Entry.Original_NMR_STAR_version 3.0.9.14 _Entry.Experimental_method NMR _Entry.Experimental_method_subtype solution _Entry.Source_data_format . _Entry.Source_data_format_version . _Entry.Generated_software_name . _Entry.Generated_software_version . _Entry.Generated_software_ID . _Entry.Generated_software_label . _Entry.Generated_date . _Entry.DOI . _Entry.UUID . _Entry.Related_coordinate_file_name . _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.ORCID _Entry_author.Entry_ID 1 Yoshitaka Umetsu . . . . 11070 2 Tomoyasu Aizawa . . . . 11070 3 Kaori Muto . . . . 11070 4 Hiroko Yamamoto . . . . 11070 5 Masakatsu Kamiya . . . . 11070 6 Yasuhiro Kumaki . . . . 11070 7 Mineyuki Mizuguchi . . . . 11070 8 Makoto Demura . . . . 11070 9 Yoichi Hayakawa . . . . 11070 10 Keiichi Kawano . . . . 11070 stop_ loop_ _Data_set.Type _Data_set.Count _Data_set.Entry_ID assigned_chemical_shifts 1 11070 stop_ loop_ _Datum.Type _Datum.Count _Datum.Entry_ID '15N chemical shifts' 24 11070 '1H chemical shifts' 175 11070 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 2 . . 2010-01-21 2009-04-07 update BMRB 'complete entry citation' 11070 1 . . 2009-09-04 2009-04-07 original author 'original release' 11070 stop_ loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID BMRB 11068 'solution structure of 1-23 GBP (growth-blocking peptide)' 11070 BMRB 11069 'solution structure of 1-28 GBP (growth-blocking peptide)' 11070 stop_ save_ ############### # Citations # ############### save_entry_citation _Citation.Sf_category citations _Citation.Sf_framecode entry_citation _Citation.Entry_ID 11070 _Citation.ID 1 _Citation.Name . _Citation.Class 'entry citation' _Citation.CAS_abstract_code . _Citation.MEDLINE_UI_code . _Citation.DOI . _Citation.PubMed_ID 19710009 _Citation.Full_citation . _Citation.Title ; C-terminal elongation of growth-blocking peptide enhances its biological activity and micelle binding affinity. ; _Citation.Status published _Citation.Type journal _Citation.Journal_abbrev 'J. Biol. Chem.' _Citation.Journal_name_full 'The Journal of biological chemistry' _Citation.Journal_volume 284 _Citation.Journal_issue 43 _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 29625 _Citation.Page_last 29634 _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.ORCID _Citation_author.Entry_ID _Citation_author.Citation_ID 1 Yoshitaka Umetsu . . . . 11070 1 2 Tomoyasu Aizawa . . . . 11070 1 3 Kaori Muto . . . . 11070 1 4 Hiroko Yamamoto . . . . 11070 1 5 Masakatsu Kamiya . . . . 11070 1 6 Yasuhiro Kumaki . . . . 11070 1 7 Mineyuki Mizuguchi . . . . 11070 1 8 Makoto Demura . . . . 11070 1 9 Yoichi Hayakawa . . . . 11070 1 10 Keiichi Kawano . . . . 11070 1 stop_ save_ ############################################# # Molecular system (assembly) description # ############################################# save_assembly _Assembly.Sf_category assembly _Assembly.Sf_framecode assembly _Assembly.Entry_ID 11070 _Assembly.ID 1 _Assembly.Name '1-28 GBP' _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 . _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 '1-28 GBP' 1 $entity A . yes native no no . . . 11070 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_asym_ID_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_asym_ID_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 '1-28 GBP' 1 CYS 7 7 SG . 1 '1-28 GBP' 1 CYS 19 19 SG . . . 7 CYS SG . . . 19 SYS SG 11070 1 stop_ loop_ _Entity_deleted_atom.ID _Entity_deleted_atom.Entity_atom_list_ID _Entity_deleted_atom.Entity_assembly_ID _Entity_deleted_atom.Entity_ID _Entity_deleted_atom.Comp_ID _Entity_deleted_atom.Comp_index_ID _Entity_deleted_atom.Seq_ID _Entity_deleted_atom.Atom_ID _Entity_deleted_atom.Auth_entity_assembly_ID _Entity_deleted_atom.Auth_seq_ID _Entity_deleted_atom.Auth_comp_ID _Entity_deleted_atom.Auth_atom_ID _Entity_deleted_atom.Entry_ID _Entity_deleted_atom.Assembly_ID 1 . 1 1 CYS 7 7 HG . 7 CYS HG 11070 1 2 . 1 1 CYS 19 19 HG . 19 CYS HG 11070 1 stop_ save_ #################################### # Biological polymers and ligands # #################################### save_entity _Entity.Sf_category entity _Entity.Sf_framecode entity _Entity.Entry_ID 11070 _Entity.ID 1 _Entity.BMRB_code . _Entity.Name '1-28 GBP' _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 ; ENFSGGCVAGYMRTPDGRCK PTFYQLIT ; _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 28 _Entity.Number_of_nonpolymer_components . _Entity.Paramagnetic no _Entity.Thiol_state 'all disulfide bound' _Entity.Src_method . _Entity.Parent_entity_ID . _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 . 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 . GLU . 11070 1 2 . ASN . 11070 1 3 . PHE . 11070 1 4 . SER . 11070 1 5 . GLY . 11070 1 6 . GLY . 11070 1 7 . CYS . 11070 1 8 . VAL . 11070 1 9 . ALA . 11070 1 10 . GLY . 11070 1 11 . TYR . 11070 1 12 . MET . 11070 1 13 . ARG . 11070 1 14 . THR . 11070 1 15 . PRO . 11070 1 16 . ASP . 11070 1 17 . GLY . 11070 1 18 . ARG . 11070 1 19 . CYS . 11070 1 20 . LYS . 11070 1 21 . PRO . 11070 1 22 . THR . 11070 1 23 . PHE . 11070 1 24 . TYR . 11070 1 25 . GLN . 11070 1 26 . LEU . 11070 1 27 . ILE . 11070 1 28 . THR . 11070 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 . GLU 1 1 11070 1 . ASN 2 2 11070 1 . PHE 3 3 11070 1 . SER 4 4 11070 1 . GLY 5 5 11070 1 . GLY 6 6 11070 1 . CYS 7 7 11070 1 . VAL 8 8 11070 1 . ALA 9 9 11070 1 . GLY 10 10 11070 1 . TYR 11 11 11070 1 . MET 12 12 11070 1 . ARG 13 13 11070 1 . THR 14 14 11070 1 . PRO 15 15 11070 1 . ASP 16 16 11070 1 . GLY 17 17 11070 1 . ARG 18 18 11070 1 . CYS 19 19 11070 1 . LYS 20 20 11070 1 . PRO 21 21 11070 1 . THR 22 22 11070 1 . PHE 23 23 11070 1 . TYR 24 24 11070 1 . GLN 25 25 11070 1 . LEU 26 26 11070 1 . ILE 27 27 11070 1 . THR 28 28 11070 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 11070 _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.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.Secretion _Entity_natural_src.Plasmid _Entity_natural_src.Gene_mnemonic _Entity_natural_src.Details _Entity_natural_src.Entry_ID _Entity_natural_src.Entity_natural_src_list_ID 1 1 $entity . . organism . . armyworm . . Eukaryota Metazoa Spodoptera . . . . . . . . . . . . . . 11070 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 11070 _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_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.Details _Entity_experimental_src.Entry_ID _Entity_experimental_src.Entity_experimental_src_list_ID 1 1 $entity . 'recombinant technology' 'Escherichia coli' . . 562 Escherichia coli . . . . . . pET32b . . . 11070 1 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Sample.Sf_category sample _Sample.Sf_framecode sample_1 _Sample.Entry_ID 11070 _Sample.ID 1 _Sample.Name . _Sample.Type micelle _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 '1-28 GBP' 'natural abundance' . . 1 $entity . protein 3 . . mM . . . . 11070 1 2 DPC '[U-99% 2H]' . . . . . lipid 200 . . mM . . . . 11070 1 3 DSS 'natural abundance' . . . . . salt 0.1 . . mM . . . . 11070 1 4 H2O . . . . . . solvent 90 . . % . . . . 11070 1 5 D2O . . . . . . solvent 10 . . % . . . . 11070 1 stop_ save_ save_sample_2 _Sample.Sf_category sample _Sample.Sf_framecode sample_2 _Sample.Entry_ID 11070 _Sample.ID 2 _Sample.Name . _Sample.Type micelle _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 '1-28 GBP' '[U-99% 15N]' . . 1 $entity . protein 1 . . mM . . . . 11070 2 2 DPC '[U-99% 2H]' . . . . . lipid 100 . . mM . . . . 11070 2 3 DSS 'natural abundance' . . . . . salt 0.1 . . mM . . . . 11070 2 4 H2O . . . . . . solvent 90 . . % . . . . 11070 2 5 D2O . . . . . . solvent 10 . . % . . . . 11070 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 11070 _Sample_condition_list.ID 1 _Sample_condition_list.Name . _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 4.4 . pH 11070 1 pressure 1 . atm 11070 1 temperature 303 . K 11070 1 stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Software.Sf_category software _Software.Sf_framecode SPARKY _Software.Entry_ID 11070 _Software.ID 1 _Software.Type . _Software.Name SPARKY _Software.Version . _Software.DOI . _Software.Details . loop_ _Vendor.Name _Vendor.Address _Vendor.Electronic_address _Vendor.Entry_ID _Vendor.Software_ID Goddard . . 11070 1 stop_ loop_ _Task.Software_module _Task.Task _Task.Entry_ID _Task.Software_ID . 'chemical shift assignment' 11070 1 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 11070 _NMR_spectrometer.ID 1 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer JEOL _NMR_spectrometer.Model ECA _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 600 save_ save_spectrometer_2 _NMR_spectrometer.Sf_category NMR_spectrometer _NMR_spectrometer.Sf_framecode spectrometer_2 _NMR_spectrometer.Entry_ID 11070 _NMR_spectrometer.ID 2 _NMR_spectrometer.Name . _NMR_spectrometer.Details . _NMR_spectrometer.Manufacturer Bruker _NMR_spectrometer.Model DRX _NMR_spectrometer.Serial_number . _NMR_spectrometer.Field_strength 500 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 11070 _NMR_spectrometer_list.ID 1 _NMR_spectrometer_list.Name . 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 JEOL ECA . 600 . . . 11070 1 2 spectrometer_2 Bruker DRX . 500 . . . 11070 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 11070 _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 . . . . . . . . . . . . . . . . 11070 1 2 '2D DQF-COSY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11070 1 3 '2D 1H-1H NOESY' no . . . . . . . . . . 1 $sample_1 isotropic . . 1 $sample_conditions_1 . . . 1 $spectrometer_1 . . . . . . . . . . . . . . . . 11070 1 4 '2D 1H-15N HSQC' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11070 1 5 '3D 1H-15N NOESY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11070 1 6 '3D 1H-15N TOCSY' no . . . . . . . . . . 2 $sample_2 isotropic . . 1 $sample_conditions_1 . . . 2 $spectrometer_2 . . . . . . . . . . . . . . . . 11070 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 11070 _Chem_shift_reference.ID 1 _Chem_shift_reference.Name . _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.Ref_correction_type _Chem_shift_ref.Correction_val _Chem_shift_ref.Entry_ID _Chem_shift_ref.Chem_shift_reference_ID H 1 DSS 'methyl protons' . . . . ppm 0.00 internal direct 1.000000000 . . . . . 11070 1 N 15 DSS 'methyl protons' . . . . ppm 0.00 external indirect 0.101329118 . . . . . 11070 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 11070 _Assigned_chem_shift_list.ID 1 _Assigned_chem_shift_list.Name . _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 0.02 _Assigned_chem_shift_list.Chem_shift_13C_err . _Assigned_chem_shift_list.Chem_shift_15N_err 0.1 _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' 1 $sample_1 isotropic 11070 1 2 '2D DQF-COSY' 1 $sample_1 isotropic 11070 1 3 '2D 1H-1H NOESY' 1 $sample_1 isotropic 11070 1 4 '2D 1H-15N HSQC' 2 $sample_2 isotropic 11070 1 5 '3D 1H-15N NOESY' 2 $sample_2 isotropic 11070 1 6 '3D 1H-15N TOCSY' 2 $sample_2 isotropic 11070 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.Ambiguity_set_ID _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 ASN H H 1 8.819 0.02 . 1 . . . . . 2 ASN H . 11070 1 2 . 1 1 2 2 ASN HB2 H 1 2.681 0.02 . 2 . . . . . 2 ASN HB2 . 11070 1 3 . 1 1 2 2 ASN HB3 H 1 2.681 0.02 . 2 . . . . . 2 ASN HB3 . 11070 1 4 . 1 1 2 2 ASN HD21 H 1 6.888 0.02 . 1 . . . . . 2 ASN HD21 . 11070 1 5 . 1 1 2 2 ASN HD22 H 1 7.553 0.02 . 1 . . . . . 2 ASN HD22 . 11070 1 6 . 1 1 2 2 ASN N N 15 121.221 0.1 . 1 . . . . . 2 ASN N . 11070 1 7 . 1 1 3 3 PHE H H 1 8.502 0.02 . 1 . . . . . 3 PHE H . 11070 1 8 . 1 1 3 3 PHE HA H 1 4.659 0.02 . 1 . . . . . 3 PHE HA . 11070 1 9 . 1 1 3 3 PHE HB2 H 1 3.02 0.02 . 1 . . . . . 3 PHE HB2 . 11070 1 10 . 1 1 3 3 PHE HB3 H 1 3.153 0.02 . 1 . . . . . 3 PHE HB3 . 11070 1 11 . 1 1 3 3 PHE HD1 H 1 7.245 0.02 . 3 . . . . . 3 PHE HD1 . 11070 1 12 . 1 1 3 3 PHE HD2 H 1 7.245 0.02 . 3 . . . . . 3 PHE HD2 . 11070 1 13 . 1 1 3 3 PHE HE1 H 1 7.302 0.02 . 3 . . . . . 3 PHE HE1 . 11070 1 14 . 1 1 3 3 PHE HE2 H 1 7.302 0.02 . 3 . . . . . 3 PHE HE2 . 11070 1 15 . 1 1 3 3 PHE N N 15 121.736 0.1 . 1 . . . . . 3 PHE N . 11070 1 16 . 1 1 4 4 SER H H 1 8.362 0.02 . 1 . . . . . 4 SER H . 11070 1 17 . 1 1 4 4 SER HA H 1 4.405 0.02 . 1 . . . . . 4 SER HA . 11070 1 18 . 1 1 4 4 SER HB2 H 1 3.833 0.02 . 2 . . . . . 4 SER HB2 . 11070 1 19 . 1 1 4 4 SER HB3 H 1 3.833 0.02 . 2 . . . . . 4 SER HB3 . 11070 1 20 . 1 1 4 4 SER N N 15 117.525 0.1 . 1 . . . . . 4 SER N . 11070 1 21 . 1 1 5 5 GLY H H 1 8.003 0.02 . 1 . . . . . 5 GLY H . 11070 1 22 . 1 1 5 5 GLY HA2 H 1 3.907 0.02 . 2 . . . . . 5 GLY HA2 . 11070 1 23 . 1 1 5 5 GLY HA3 H 1 3.907 0.02 . 2 . . . . . 5 GLY HA3 . 11070 1 24 . 1 1 5 5 GLY N N 15 110.389 0.1 . 1 . . . . . 5 GLY N . 11070 1 25 . 1 1 6 6 GLY H H 1 8.187 0.02 . 1 . . . . . 6 GLY H . 11070 1 26 . 1 1 6 6 GLY HA2 H 1 3.939 0.02 . 2 . . . . . 6 GLY HA2 . 11070 1 27 . 1 1 6 6 GLY HA3 H 1 3.939 0.02 . 2 . . . . . 6 GLY HA3 . 11070 1 28 . 1 1 6 6 GLY N N 15 108.135 0.1 . 1 . . . . . 6 GLY N . 11070 1 29 . 1 1 7 7 CYS H H 1 8.203 0.02 . 1 . . . . . 7 CYS H . 11070 1 30 . 1 1 7 7 CYS HA H 1 4.782 0.02 . 1 . . . . . 7 CYS HA . 11070 1 31 . 1 1 7 7 CYS HB2 H 1 2.679 0.02 . 1 . . . . . 7 CYS HB2 . 11070 1 32 . 1 1 7 7 CYS HB3 H 1 3.088 0.02 . 1 . . . . . 7 CYS HB3 . 11070 1 33 . 1 1 7 7 CYS N N 15 118.531 0.1 . 1 . . . . . 7 CYS N . 11070 1 34 . 1 1 8 8 VAL H H 1 8.143 0.02 . 1 . . . . . 8 VAL H . 11070 1 35 . 1 1 8 8 VAL HA H 1 4.059 0.02 . 1 . . . . . 8 VAL HA . 11070 1 36 . 1 1 8 8 VAL HB H 1 2.113 0.02 . 1 . . . . . 8 VAL HB . 11070 1 37 . 1 1 8 8 VAL HG11 H 1 0.758 0.02 . 2 . . . . . 8 VAL MG1 . 11070 1 38 . 1 1 8 8 VAL HG12 H 1 0.758 0.02 . 2 . . . . . 8 VAL MG1 . 11070 1 39 . 1 1 8 8 VAL HG13 H 1 0.758 0.02 . 2 . . . . . 8 VAL MG1 . 11070 1 40 . 1 1 8 8 VAL HG21 H 1 0.884 0.02 . 2 . . . . . 8 VAL MG2 . 11070 1 41 . 1 1 8 8 VAL HG22 H 1 0.884 0.02 . 2 . . . . . 8 VAL MG2 . 11070 1 42 . 1 1 8 8 VAL HG23 H 1 0.884 0.02 . 2 . . . . . 8 VAL MG2 . 11070 1 43 . 1 1 8 8 VAL N N 15 119.294 0.1 . 1 . . . . . 8 VAL N . 11070 1 44 . 1 1 9 9 ALA H H 1 8.123 0.02 . 1 . . . . . 9 ALA H . 11070 1 45 . 1 1 9 9 ALA HA H 1 4.167 0.02 . 1 . . . . . 9 ALA HA . 11070 1 46 . 1 1 9 9 ALA HB1 H 1 1.37 0.02 . 1 . . . . . 9 ALA MB . 11070 1 47 . 1 1 9 9 ALA HB2 H 1 1.37 0.02 . 1 . . . . . 9 ALA MB . 11070 1 48 . 1 1 9 9 ALA HB3 H 1 1.37 0.02 . 1 . . . . . 9 ALA MB . 11070 1 49 . 1 1 9 9 ALA N N 15 123.279 0.1 . 1 . . . . . 9 ALA N . 11070 1 50 . 1 1 10 10 GLY H H 1 8.518 0.02 . 1 . . . . . 10 GLY H . 11070 1 51 . 1 1 10 10 GLY HA2 H 1 3.557 0.02 . 1 . . . . . 10 GLY HA2 . 11070 1 52 . 1 1 10 10 GLY HA3 H 1 4.214 0.02 . 1 . . . . . 10 GLY HA3 . 11070 1 53 . 1 1 10 10 GLY N N 15 108.312 0.1 . 1 . . . . . 10 GLY N . 11070 1 54 . 1 1 11 11 TYR H H 1 8.327 0.02 . 1 . . . . . 11 TYR H . 11070 1 55 . 1 1 11 11 TYR HA H 1 4.869 0.02 . 1 . . . . . 11 TYR HA . 11070 1 56 . 1 1 11 11 TYR HB2 H 1 2.575 0.02 . 1 . . . . . 11 TYR HB2 . 11070 1 57 . 1 1 11 11 TYR HB3 H 1 3.259 0.02 . 1 . . . . . 11 TYR HB3 . 11070 1 58 . 1 1 11 11 TYR HD1 H 1 6.809 0.02 . 3 . . . . . 11 TYR HD1 . 11070 1 59 . 1 1 11 11 TYR HD2 H 1 6.809 0.02 . 3 . . . . . 11 TYR HD2 . 11070 1 60 . 1 1 11 11 TYR HE1 H 1 6.748 0.02 . 3 . . . . . 11 TYR HE1 . 11070 1 61 . 1 1 11 11 TYR HE2 H 1 6.748 0.02 . 3 . . . . . 11 TYR HE2 . 11070 1 62 . 1 1 11 11 TYR N N 15 120.379 0.1 . 1 . . . . . 11 TYR N . 11070 1 63 . 1 1 12 12 MET H H 1 8.992 0.02 . 1 . . . . . 12 MET H . 11070 1 64 . 1 1 12 12 MET HA H 1 4.611 0.02 . 1 . . . . . 12 MET HA . 11070 1 65 . 1 1 12 12 MET HB2 H 1 1.966 0.02 . 2 . . . . . 12 MET HB2 . 11070 1 66 . 1 1 12 12 MET HB3 H 1 1.966 0.02 . 2 . . . . . 12 MET HB3 . 11070 1 67 . 1 1 12 12 MET HG2 H 1 2.401 0.02 . 2 . . . . . 12 MET HG2 . 11070 1 68 . 1 1 12 12 MET HG3 H 1 2.401 0.02 . 2 . . . . . 12 MET HG3 . 11070 1 69 . 1 1 12 12 MET N N 15 118.019 0.1 . 1 . . . . . 12 MET N . 11070 1 70 . 1 1 13 13 ARG H H 1 8.361 0.02 . 1 . . . . . 13 ARG H . 11070 1 71 . 1 1 13 13 ARG HA H 1 4.938 0.02 . 1 . . . . . 13 ARG HA . 11070 1 72 . 1 1 13 13 ARG HB2 H 1 1.747 0.02 . 2 . . . . . 13 ARG HB2 . 11070 1 73 . 1 1 13 13 ARG HB3 H 1 1.747 0.02 . 2 . . . . . 13 ARG HB3 . 11070 1 74 . 1 1 13 13 ARG HD2 H 1 3.069 0.02 . 2 . . . . . 13 ARG HD2 . 11070 1 75 . 1 1 13 13 ARG HD3 H 1 3.069 0.02 . 2 . . . . . 13 ARG HD3 . 11070 1 76 . 1 1 13 13 ARG HE H 1 7.097 0.02 . 1 . . . . . 13 ARG HE . 11070 1 77 . 1 1 13 13 ARG HG2 H 1 1.569 0.02 . 2 . . . . . 13 ARG HG2 . 11070 1 78 . 1 1 13 13 ARG HG3 H 1 1.569 0.02 . 2 . . . . . 13 ARG HG3 . 11070 1 79 . 1 1 13 13 ARG HH11 H 1 6.77 0.02 . 2 . . . . . 13 ARG HH11 . 11070 1 80 . 1 1 13 13 ARG HH12 H 1 6.77 0.02 . 2 . . . . . 13 ARG HH12 . 11070 1 81 . 1 1 13 13 ARG HH21 H 1 6.607 0.02 . 2 . . . . . 13 ARG HH21 . 11070 1 82 . 1 1 13 13 ARG HH22 H 1 6.607 0.02 . 2 . . . . . 13 ARG HH22 . 11070 1 83 . 1 1 13 13 ARG N N 15 123.823 0.1 . 1 . . . . . 13 ARG N . 11070 1 84 . 1 1 14 14 THR H H 1 8.796 0.02 . 1 . . . . . 14 THR H . 11070 1 85 . 1 1 14 14 THR HA H 1 4.704 0.02 . 1 . . . . . 14 THR HA . 11070 1 86 . 1 1 14 14 THR HB H 1 4.596 0.02 . 1 . . . . . 14 THR HB . 11070 1 87 . 1 1 14 14 THR HG21 H 1 1.192 0.02 . 1 . . . . . 14 THR MG . 11070 1 88 . 1 1 14 14 THR HG22 H 1 1.192 0.02 . 1 . . . . . 14 THR MG . 11070 1 89 . 1 1 14 14 THR HG23 H 1 1.192 0.02 . 1 . . . . . 14 THR MG . 11070 1 90 . 1 1 14 14 THR N N 15 118.192 0.1 . 1 . . . . . 14 THR N . 11070 1 91 . 1 1 15 15 PRO HA H 1 4.339 0.02 . 1 . . . . . 15 PRO HA . 11070 1 92 . 1 1 15 15 PRO HB2 H 1 2.397 0.02 . 2 . . . . . 15 PRO HB2 . 11070 1 93 . 1 1 15 15 PRO HB3 H 1 2.397 0.02 . 2 . . . . . 15 PRO HB3 . 11070 1 94 . 1 1 15 15 PRO HD2 H 1 3.786 0.02 . 1 . . . . . 15 PRO HD2 . 11070 1 95 . 1 1 15 15 PRO HD3 H 1 3.872 0.02 . 1 . . . . . 15 PRO HD3 . 11070 1 96 . 1 1 15 15 PRO HG2 H 1 2.118 0.02 . 1 . . . . . 15 PRO HG2 . 11070 1 97 . 1 1 15 15 PRO HG3 H 1 1.987 0.02 . 1 . . . . . 15 PRO HG3 . 11070 1 98 . 1 1 16 16 ASP H H 1 7.952 0.02 . 1 . . . . . 16 ASP H . 11070 1 99 . 1 1 16 16 ASP HA H 1 4.562 0.02 . 1 . . . . . 16 ASP HA . 11070 1 100 . 1 1 16 16 ASP HB2 H 1 2.615 0.02 . 1 . . . . . 16 ASP HB2 . 11070 1 101 . 1 1 16 16 ASP HB3 H 1 2.907 0.02 . 1 . . . . . 16 ASP HB3 . 11070 1 102 . 1 1 16 16 ASP N N 15 112.858 0.1 . 1 . . . . . 16 ASP N . 11070 1 103 . 1 1 17 17 GLY H H 1 8.281 0.02 . 1 . . . . . 17 GLY H . 11070 1 104 . 1 1 17 17 GLY HA2 H 1 4.16 0.02 . 1 . . . . . 17 GLY HA2 . 11070 1 105 . 1 1 17 17 GLY HA3 H 1 3.59 0.02 . 1 . . . . . 17 GLY HA3 . 11070 1 106 . 1 1 17 17 GLY N N 15 108.351 0.1 . 1 . . . . . 17 GLY N . 11070 1 107 . 1 1 18 18 ARG H H 1 7.641 0.02 . 1 . . . . . 18 ARG H . 11070 1 108 . 1 1 18 18 ARG HA H 1 4.424 0.02 . 1 . . . . . 18 ARG HA . 11070 1 109 . 1 1 18 18 ARG HB2 H 1 1.773 0.02 . 2 . . . . . 18 ARG HB2 . 11070 1 110 . 1 1 18 18 ARG HB3 H 1 1.773 0.02 . 2 . . . . . 18 ARG HB3 . 11070 1 111 . 1 1 18 18 ARG HD2 H 1 3.122 0.02 . 2 . . . . . 18 ARG HD2 . 11070 1 112 . 1 1 18 18 ARG HD3 H 1 3.122 0.02 . 2 . . . . . 18 ARG HD3 . 11070 1 113 . 1 1 18 18 ARG HE H 1 7.435 0.02 . 1 . . . . . 18 ARG HE . 11070 1 114 . 1 1 18 18 ARG HG2 H 1 1.505 0.02 . 2 . . . . . 18 ARG HG2 . 11070 1 115 . 1 1 18 18 ARG HG3 H 1 1.505 0.02 . 2 . . . . . 18 ARG HG3 . 11070 1 116 . 1 1 18 18 ARG N N 15 120.29 0.1 . 1 . . . . . 18 ARG N . 11070 1 117 . 1 1 19 19 CYS H H 1 8.504 0.02 . 1 . . . . . 19 CYS H . 11070 1 118 . 1 1 19 19 CYS HA H 1 5.196 0.02 . 1 . . . . . 19 CYS HA . 11070 1 119 . 1 1 19 19 CYS HB2 H 1 2.861 0.02 . 2 . . . . . 19 CYS HB2 . 11070 1 120 . 1 1 19 19 CYS HB3 H 1 2.861 0.02 . 2 . . . . . 19 CYS HB3 . 11070 1 121 . 1 1 19 19 CYS N N 15 118.417 0.1 . 1 . . . . . 19 CYS N . 11070 1 122 . 1 1 20 20 LYS H H 1 9.062 0.02 . 1 . . . . . 20 LYS H . 11070 1 123 . 1 1 20 20 LYS HA H 1 4.835 0.02 . 1 . . . . . 20 LYS HA . 11070 1 124 . 1 1 20 20 LYS HB2 H 1 1.659 0.02 . 2 . . . . . 20 LYS HB2 . 11070 1 125 . 1 1 20 20 LYS HB3 H 1 1.659 0.02 . 2 . . . . . 20 LYS HB3 . 11070 1 126 . 1 1 20 20 LYS HD2 H 1 1.581 0.02 . 2 . . . . . 20 LYS HD2 . 11070 1 127 . 1 1 20 20 LYS HD3 H 1 1.581 0.02 . 2 . . . . . 20 LYS HD3 . 11070 1 128 . 1 1 20 20 LYS HG2 H 1 1.326 0.02 . 2 . . . . . 20 LYS HG2 . 11070 1 129 . 1 1 20 20 LYS HG3 H 1 1.326 0.02 . 2 . . . . . 20 LYS HG3 . 11070 1 130 . 1 1 20 20 LYS N N 15 125.343 0.1 . 1 . . . . . 20 LYS N . 11070 1 131 . 1 1 21 21 PRO HA H 1 4 0.02 . 1 . . . . . 21 PRO HA . 11070 1 132 . 1 1 21 21 PRO HB2 H 1 1.767 0.02 . 1 . . . . . 21 PRO HB2 . 11070 1 133 . 1 1 21 21 PRO HB3 H 1 1.348 0.02 . 1 . . . . . 21 PRO HB3 . 11070 1 134 . 1 1 21 21 PRO HD2 H 1 3.429 0.02 . 1 . . . . . 21 PRO HD2 . 11070 1 135 . 1 1 21 21 PRO HD3 H 1 3.705 0.02 . 1 . . . . . 21 PRO HD3 . 11070 1 136 . 1 1 21 21 PRO HG2 H 1 1.885 0.02 . 1 . . . . . 21 PRO HG2 . 11070 1 137 . 1 1 21 21 PRO HG3 H 1 1.764 0.02 . 1 . . . . . 21 PRO HG3 . 11070 1 138 . 1 1 22 22 THR H H 1 8.232 0.02 . 1 . . . . . 22 THR H . 11070 1 139 . 1 1 22 22 THR HA H 1 4.112 0.02 . 1 . . . . . 22 THR HA . 11070 1 140 . 1 1 22 22 THR HG21 H 1 1.071 0.02 . 1 . . . . . 22 THR MG . 11070 1 141 . 1 1 22 22 THR HG22 H 1 1.071 0.02 . 1 . . . . . 22 THR MG . 11070 1 142 . 1 1 22 22 THR HG23 H 1 1.071 0.02 . 1 . . . . . 22 THR MG . 11070 1 143 . 1 1 22 22 THR N N 15 114.773 0.1 . 1 . . . . . 22 THR N . 11070 1 144 . 1 1 23 23 PHE H H 1 7.964 0.02 . 1 . . . . . 23 PHE H . 11070 1 145 . 1 1 23 23 PHE HA H 1 4.369 0.02 . 1 . . . . . 23 PHE HA . 11070 1 146 . 1 1 23 23 PHE HB2 H 1 2.972 0.02 . 1 . . . . . 23 PHE HB2 . 11070 1 147 . 1 1 23 23 PHE HB3 H 1 3.121 0.02 . 1 . . . . . 23 PHE HB3 . 11070 1 148 . 1 1 23 23 PHE HD1 H 1 7.095 0.02 . 3 . . . . . 23 PHE HD1 . 11070 1 149 . 1 1 23 23 PHE HD2 H 1 7.095 0.02 . 3 . . . . . 23 PHE HD2 . 11070 1 150 . 1 1 23 23 PHE HE1 H 1 7.179 0.02 . 3 . . . . . 23 PHE HE1 . 11070 1 151 . 1 1 23 23 PHE HE2 H 1 7.179 0.02 . 3 . . . . . 23 PHE HE2 . 11070 1 152 . 1 1 23 23 PHE N N 15 118.896 0.1 . 1 . . . . . 23 PHE N . 11070 1 153 . 1 1 24 24 TYR H H 1 7.695 0.02 . 1 . . . . . 24 TYR H . 11070 1 154 . 1 1 24 24 TYR HA H 1 4.158 0.02 . 1 . . . . . 24 TYR HA . 11070 1 155 . 1 1 24 24 TYR HB2 H 1 2.907 0.02 . 2 . . . . . 24 TYR HB2 . 11070 1 156 . 1 1 24 24 TYR HB3 H 1 2.907 0.02 . 2 . . . . . 24 TYR HB3 . 11070 1 157 . 1 1 24 24 TYR HD1 H 1 6.903 0.02 . 3 . . . . . 24 TYR HD1 . 11070 1 158 . 1 1 24 24 TYR HD2 H 1 6.903 0.02 . 3 . . . . . 24 TYR HD2 . 11070 1 159 . 1 1 24 24 TYR HE1 H 1 6.76 0.02 . 3 . . . . . 24 TYR HE1 . 11070 1 160 . 1 1 24 24 TYR HE2 H 1 6.76 0.02 . 3 . . . . . 24 TYR HE2 . 11070 1 161 . 1 1 24 24 TYR N N 15 119.186 0.1 . 1 . . . . . 24 TYR N . 11070 1 162 . 1 1 25 25 GLN H H 1 7.889 0.02 . 1 . . . . . 25 GLN H . 11070 1 163 . 1 1 25 25 GLN HA H 1 4.12 0.02 . 1 . . . . . 25 GLN HA . 11070 1 164 . 1 1 25 25 GLN HB2 H 1 2.03 0.02 . 2 . . . . . 25 GLN HB2 . 11070 1 165 . 1 1 25 25 GLN HB3 H 1 2.03 0.02 . 2 . . . . . 25 GLN HB3 . 11070 1 166 . 1 1 25 25 GLN HE21 H 1 6.729 0.02 . 1 . . . . . 25 GLN HE21 . 11070 1 167 . 1 1 25 25 GLN HE22 H 1 7.446 0.02 . 1 . . . . . 25 GLN HE22 . 11070 1 168 . 1 1 25 25 GLN HG2 H 1 2.286 0.02 . 2 . . . . . 25 GLN HG2 . 11070 1 169 . 1 1 25 25 GLN HG3 H 1 2.286 0.02 . 2 . . . . . 25 GLN HG3 . 11070 1 170 . 1 1 26 26 LEU H H 1 7.783 0.02 . 1 . . . . . 26 LEU H . 11070 1 171 . 1 1 26 26 LEU HA H 1 4.201 0.02 . 1 . . . . . 26 LEU HA . 11070 1 172 . 1 1 26 26 LEU HB2 H 1 1.799 0.02 . 1 . . . . . 26 LEU HB2 . 11070 1 173 . 1 1 26 26 LEU HB3 H 1 1.716 0.02 . 1 . . . . . 26 LEU HB3 . 11070 1 174 . 1 1 26 26 LEU HD11 H 1 0.861 0.02 . 1 . . . . . 26 LEU MD1 . 11070 1 175 . 1 1 26 26 LEU HD12 H 1 0.861 0.02 . 1 . . . . . 26 LEU MD1 . 11070 1 176 . 1 1 26 26 LEU HD13 H 1 0.861 0.02 . 1 . . . . . 26 LEU MD1 . 11070 1 177 . 1 1 26 26 LEU HD21 H 1 0.922 0.02 . 1 . . . . . 26 LEU MD2 . 11070 1 178 . 1 1 26 26 LEU HD22 H 1 0.922 0.02 . 1 . . . . . 26 LEU MD2 . 11070 1 179 . 1 1 26 26 LEU HD23 H 1 0.922 0.02 . 1 . . . . . 26 LEU MD2 . 11070 1 180 . 1 1 26 26 LEU HG H 1 1.573 0.02 . 1 . . . . . 26 LEU HG . 11070 1 181 . 1 1 26 26 LEU N N 15 119.569 0.1 . 1 . . . . . 26 LEU N . 11070 1 182 . 1 1 27 27 ILE H H 1 7.356 0.02 . 1 . . . . . 27 ILE H . 11070 1 183 . 1 1 27 27 ILE HA H 1 4.308 0.02 . 1 . . . . . 27 ILE HA . 11070 1 184 . 1 1 27 27 ILE HB H 1 1.996 0.02 . 1 . . . . . 27 ILE HB . 11070 1 185 . 1 1 27 27 ILE HD11 H 1 0.814 0.02 . 1 . . . . . 27 ILE MD . 11070 1 186 . 1 1 27 27 ILE HD12 H 1 0.814 0.02 . 1 . . . . . 27 ILE MD . 11070 1 187 . 1 1 27 27 ILE HD13 H 1 0.814 0.02 . 1 . . . . . 27 ILE MD . 11070 1 188 . 1 1 27 27 ILE HG12 H 1 1.444 0.02 . 1 . . . . . 27 ILE HG12 . 11070 1 189 . 1 1 27 27 ILE HG13 H 1 1.149 0.02 . 1 . . . . . 27 ILE HG13 . 11070 1 190 . 1 1 27 27 ILE HG21 H 1 0.849 0.02 . 1 . . . . . 27 ILE MG . 11070 1 191 . 1 1 27 27 ILE HG22 H 1 0.849 0.02 . 1 . . . . . 27 ILE MG . 11070 1 192 . 1 1 27 27 ILE HG23 H 1 0.849 0.02 . 1 . . . . . 27 ILE MG . 11070 1 193 . 1 1 27 27 ILE N N 15 118.994 0.1 . 1 . . . . . 27 ILE N . 11070 1 194 . 1 1 28 28 THR H H 1 7.431 0.02 . 1 . . . . . 28 THR H . 11070 1 195 . 1 1 28 28 THR HA H 1 4.191 0.02 . 1 . . . . . 28 THR HA . 11070 1 196 . 1 1 28 28 THR HG21 H 1 1.106 0.02 . 1 . . . . . 28 THR MG . 11070 1 197 . 1 1 28 28 THR HG22 H 1 1.106 0.02 . 1 . . . . . 28 THR MG . 11070 1 198 . 1 1 28 28 THR HG23 H 1 1.106 0.02 . 1 . . . . . 28 THR MG . 11070 1 199 . 1 1 28 28 THR N N 15 115.107 0.1 . 1 . . . . . 28 THR N . 11070 1 stop_ save_